Entering Gaussian System, Link 0=/share/apps/Gaussian/g09/g09 Initial command: /share/apps/Gaussian/g09/l1.exe "/state/partition1/Gau-7938.inp" -scrdir="/state/partition1/" Entering Link 1 = /share/apps/Gaussian/g09/l1.exe PID= 7939. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB %chk=dipp2as2ge_3t.chk ----------------------------- #p opt b97d/6-311g(2d,p)/auto ----------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=102,11=2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=102,11=2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Oct 6 16:38:42 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l101.exe) ------------- dipp2as2ge_3t ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 As -1.82028 0.15951 0.89867 As 1.75624 -0.17818 0.90259 Ge -0.03714 -0.07917 -0.87128 C -3.44351 1.03787 0.1054 C -3.34578 2.23315 -0.65158 C -4.52461 2.84578 -1.10742 H -4.4515 3.74657 -1.71368 C -5.77697 2.32738 -0.79842 H -6.67947 2.81613 -1.16281 C -5.86975 1.18558 -0.00451 H -6.85257 0.79814 0.25221 C -4.7242 0.52696 0.46168 C -2.02372 2.89369 -1.04137 H -1.21789 2.45348 -0.44608 C -1.9999 4.4061 -0.74163 H -2.69528 4.9561 -1.38945 H -0.98875 4.79252 -0.91897 H -2.27241 4.60628 0.30169 C -1.70168 2.64346 -2.52863 H -1.6631 1.57076 -2.75238 H -0.73039 3.08597 -2.7863 H -2.47424 3.09922 -3.16379 C -4.89408 -0.67525 1.39545 H -4.06588 -1.36946 1.21602 C -6.18965 -1.4815 1.18823 H -7.07453 -0.91519 1.50906 H -6.14633 -2.39523 1.79516 H -6.32869 -1.77048 0.13922 C -4.811 -0.20425 2.8651 H -3.86323 0.30955 3.06453 H -4.89186 -1.06231 3.5474 H -5.63527 0.48968 3.08078 C -1.83533 -1.73985 0.12935 C -2.35933 -2.11623 -1.14904 C -2.36735 -3.47573 -1.50525 H -2.78472 -3.75942 -2.46935 C -1.85002 -4.45278 -0.66595 H -1.86852 -5.49998 -0.96455 C -1.28987 -4.082 0.55676 H -0.87164 -4.84745 1.20578 C -1.26128 -2.7468 0.96921 C -2.92151 -1.14266 -2.18186 H -2.7679 -0.12459 -1.82216 C -4.43789 -1.34327 -2.36954 H -4.64657 -2.34607 -2.7676 H -4.82938 -0.60029 -3.07671 H -4.96993 -1.22533 -1.42228 C -2.20183 -1.26208 -3.5421 H -1.11924 -1.12619 -3.42712 H -2.58134 -0.49106 -4.22632 H -2.38096 -2.24123 -4.00593 C -0.68816 -2.4378 2.34985 H -0.43584 -1.37408 2.38718 C 0.6091 -3.20247 2.66737 H 0.43182 -4.27914 2.79159 H 1.03299 -2.82318 3.60605 H 1.35398 -3.06616 1.8747 C -1.76507 -2.68928 3.42464 H -2.65277 -2.07476 3.23207 H -1.37652 -2.43719 4.4212 H -2.06535 -3.74645 3.42522 C 3.41529 -1.02065 0.16314 C 3.39415 -2.21155 -0.6063 C 4.60956 -2.74324 -1.06316 H 4.59571 -3.64212 -1.67697 C 5.82863 -2.15071 -0.74122 H 6.76051 -2.5765 -1.1105 C 5.84532 -1.02529 0.07817 H 6.79648 -0.5785 0.36419 C 4.65638 -0.4493 0.54839 C 2.11262 -2.95556 -0.97944 H 1.28139 -2.53538 -0.40447 C 2.17905 -4.45114 -0.60982 H 2.93335 -4.97826 -1.20887 H 1.20434 -4.91816 -0.7986 H 2.43009 -4.58386 0.44999 C 1.77583 -2.79078 -2.475 H 1.67482 -1.73375 -2.74794 H 0.82854 -3.29655 -2.70598 H 2.56968 -3.2312 -3.09459 C 4.78318 0.74346 1.49914 H 3.7792 1.07284 1.7829 C 1.83743 1.69769 0.09293 C 2.37576 2.02177 -1.19121 C 2.48043 3.37498 -1.55653 H 2.90812 3.62081 -2.52682 C 2.04501 4.39476 -0.72003 H 2.14293 5.43566 -1.02504 C 1.46046 4.07333 0.5046 H 1.09911 4.86965 1.15164 C 1.3322 2.74483 0.92174 C 2.82555 1.00509 -2.24131 H 2.63342 0.00249 -1.859 C 4.33401 1.09646 -2.54434 H 4.59319 2.09611 -2.91993 H 4.59906 0.36125 -3.3157 H 4.93364 0.88785 -1.65607 C 2.02993 1.16164 -3.55576 H 0.95057 1.08996 -3.37898 H 2.32243 0.3687 -4.25758 H 2.23875 2.12868 -4.03274 C 0.71356 2.48918 2.29484 H 0.45965 1.42693 2.36504 C -0.59462 3.26616 2.53058 H -0.42425 4.34993 2.57806 H -1.03606 2.95354 3.48588 H -1.32243 3.06835 1.73578 C 1.74321 2.78854 3.40285 H 2.63756 2.16479 3.28156 H 1.30991 2.58622 4.39216 H 2.05 3.84306 3.36656 C 5.47929 1.95665 0.85545 H 5.57639 2.76465 1.59355 H 4.90013 2.33443 0.00632 H 6.48656 1.6949 0.50291 C 5.49763 0.31986 2.79891 H 4.97136 -0.51581 3.27824 H 5.53372 1.16317 3.50274 H 6.52835 0.00108 2.59347 NAtoms= 119 NQM= 119 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 75 75 74 12 12 12 1 12 1 12 AtmWgt= 74.9215955 74.9215955 73.9211788 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 3 3 0 0 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 31.4000000 31.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.4394700 1.4394700 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 33.0000000 33.0000000 32.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 12 12 1 12 1 12 1 12 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 0 0 1 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 1 12 12 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 0 1 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Oct 6 16:38:43 2017, MaxMem= 2147483648 cpu: 4.9 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5237 estimate D2E/DX2 ! ! R2 R(1,4) 2.0089 estimate D2E/DX2 ! ! R3 R(1,33) 2.0493 estimate D2E/DX2 ! ! R4 R(2,3) 2.5244 estimate D2E/DX2 ! ! R5 R(2,62) 2.0022 estimate D2E/DX2 ! ! R6 R(2,83) 2.0447 estimate D2E/DX2 ! ! R7 R(4,5) 1.4182 estimate D2E/DX2 ! ! R8 R(4,12) 1.4241 estimate D2E/DX2 ! ! R9 R(5,6) 1.4045 estimate D2E/DX2 ! ! R10 R(5,13) 1.5284 estimate D2E/DX2 ! ! R11 R(6,7) 1.0883 estimate D2E/DX2 ! ! R12 R(6,8) 1.3902 estimate D2E/DX2 ! ! R13 R(8,9) 1.0891 estimate D2E/DX2 ! ! R14 R(8,10) 1.3938 estimate D2E/DX2 ! ! R15 R(10,11) 1.0872 estimate D2E/DX2 ! ! R16 R(10,12) 1.4012 estimate D2E/DX2 ! ! R17 R(12,23) 1.5317 estimate D2E/DX2 ! ! R18 R(13,14) 1.0943 estimate D2E/DX2 ! ! R19 R(13,15) 1.542 estimate D2E/DX2 ! ! R20 R(13,19) 1.5422 estimate D2E/DX2 ! ! R21 R(15,16) 1.0981 estimate D2E/DX2 ! ! R22 R(15,17) 1.0969 estimate D2E/DX2 ! ! R23 R(15,18) 1.0968 estimate D2E/DX2 ! ! R24 R(19,20) 1.0965 estimate D2E/DX2 ! ! R25 R(19,21) 1.098 estimate D2E/DX2 ! ! R26 R(19,22) 1.0991 estimate D2E/DX2 ! ! R27 R(23,24) 1.0955 estimate D2E/DX2 ! ! R28 R(23,25) 1.54 estimate D2E/DX2 ! ! R29 R(23,29) 1.5455 estimate D2E/DX2 ! ! R30 R(25,26) 1.0985 estimate D2E/DX2 ! ! R31 R(25,27) 1.0978 estimate D2E/DX2 ! ! R32 R(25,28) 1.0969 estimate D2E/DX2 ! ! R33 R(29,30) 1.0964 estimate D2E/DX2 ! ! R34 R(29,31) 1.0992 estimate D2E/DX2 ! ! R35 R(29,32) 1.0988 estimate D2E/DX2 ! ! R36 R(33,34) 1.432 estimate D2E/DX2 ! ! R37 R(33,41) 1.4314 estimate D2E/DX2 ! ! R38 R(34,35) 1.4054 estimate D2E/DX2 ! ! R39 R(34,42) 1.5266 estimate D2E/DX2 ! ! R40 R(35,36) 1.0882 estimate D2E/DX2 ! ! R41 R(35,37) 1.388 estimate D2E/DX2 ! ! R42 R(37,38) 1.0891 estimate D2E/DX2 ! ! R43 R(37,39) 1.3951 estimate D2E/DX2 ! ! R44 R(39,40) 1.0872 estimate D2E/DX2 ! ! R45 R(39,41) 1.3977 estimate D2E/DX2 ! ! R46 R(41,52) 1.5265 estimate D2E/DX2 ! ! R47 R(42,43) 1.0906 estimate D2E/DX2 ! ! R48 R(42,44) 1.5411 estimate D2E/DX2 ! ! R49 R(42,48) 1.5435 estimate D2E/DX2 ! ! R50 R(44,45) 1.0989 estimate D2E/DX2 ! ! R51 R(44,46) 1.0979 estimate D2E/DX2 ! ! R52 R(44,47) 1.0928 estimate D2E/DX2 ! ! R53 R(48,49) 1.0971 estimate D2E/DX2 ! ! R54 R(48,50) 1.0985 estimate D2E/DX2 ! ! R55 R(48,51) 1.0982 estimate D2E/DX2 ! ! R56 R(52,53) 1.0939 estimate D2E/DX2 ! ! R57 R(52,54) 1.539 estimate D2E/DX2 ! ! R58 R(52,58) 1.5421 estimate D2E/DX2 ! ! R59 R(54,55) 1.0982 estimate D2E/DX2 ! ! R60 R(54,56) 1.0976 estimate D2E/DX2 ! ! R61 R(54,57) 1.0962 estimate D2E/DX2 ! ! R62 R(58,59) 1.0967 estimate D2E/DX2 ! ! R63 R(58,60) 1.0989 estimate D2E/DX2 ! ! R64 R(58,61) 1.099 estimate D2E/DX2 ! ! R65 R(62,63) 1.418 estimate D2E/DX2 ! ! R66 R(62,70) 1.4196 estimate D2E/DX2 ! ! R67 R(63,64) 1.4031 estimate D2E/DX2 ! ! R68 R(63,71) 1.5281 estimate D2E/DX2 ! ! R69 R(64,65) 1.0885 estimate D2E/DX2 ! ! R70 R(64,66) 1.3931 estimate D2E/DX2 ! ! R71 R(66,67) 1.0891 estimate D2E/DX2 ! ! R72 R(66,68) 1.3922 estimate D2E/DX2 ! ! R73 R(68,69) 1.0891 estimate D2E/DX2 ! ! R74 R(68,70) 1.4023 estimate D2E/DX2 ! ! R75 R(70,81) 1.5306 estimate D2E/DX2 ! ! R76 R(71,72) 1.0946 estimate D2E/DX2 ! ! R77 R(71,73) 1.542 estimate D2E/DX2 ! ! R78 R(71,77) 1.5418 estimate D2E/DX2 ! ! R79 R(73,74) 1.098 estimate D2E/DX2 ! ! R80 R(73,75) 1.0972 estimate D2E/DX2 ! ! R81 R(73,76) 1.0972 estimate D2E/DX2 ! ! R82 R(77,78) 1.0964 estimate D2E/DX2 ! ! R83 R(77,79) 1.0984 estimate D2E/DX2 ! ! R84 R(77,80) 1.0991 estimate D2E/DX2 ! ! R85 R(81,82) 1.0941 estimate D2E/DX2 ! ! R86 R(81,112) 1.5397 estimate D2E/DX2 ! ! R87 R(81,116) 1.5425 estimate D2E/DX2 ! ! R88 R(83,84) 1.4296 estimate D2E/DX2 ! ! R89 R(83,91) 1.4278 estimate D2E/DX2 ! ! R90 R(84,85) 1.4056 estimate D2E/DX2 ! ! R91 R(84,92) 1.5293 estimate D2E/DX2 ! ! R92 R(85,86) 1.0885 estimate D2E/DX2 ! ! R93 R(85,87) 1.389 estimate D2E/DX2 ! ! R94 R(87,88) 1.0891 estimate D2E/DX2 ! ! R95 R(87,89) 1.3945 estimate D2E/DX2 ! ! R96 R(89,90) 1.0878 estimate D2E/DX2 ! ! R97 R(89,91) 1.3983 estimate D2E/DX2 ! ! R98 R(91,102) 1.5276 estimate D2E/DX2 ! ! R99 R(92,93) 1.0901 estimate D2E/DX2 ! ! R100 R(92,94) 1.5413 estimate D2E/DX2 ! ! R101 R(92,98) 1.5444 estimate D2E/DX2 ! ! R102 R(94,95) 1.0989 estimate D2E/DX2 ! ! R103 R(94,96) 1.0981 estimate D2E/DX2 ! ! R104 R(94,97) 1.0918 estimate D2E/DX2 ! ! R105 R(98,99) 1.0961 estimate D2E/DX2 ! ! R106 R(98,100) 1.0986 estimate D2E/DX2 ! ! R107 R(98,101) 1.0983 estimate D2E/DX2 ! ! R108 R(102,103) 1.0944 estimate D2E/DX2 ! ! R109 R(102,104) 1.5397 estimate D2E/DX2 ! ! R110 R(102,108) 1.5419 estimate D2E/DX2 ! ! R111 R(104,105) 1.0981 estimate D2E/DX2 ! ! R112 R(104,106) 1.0978 estimate D2E/DX2 ! ! R113 R(104,107) 1.0957 estimate D2E/DX2 ! ! R114 R(108,109) 1.0971 estimate D2E/DX2 ! ! R115 R(108,110) 1.0988 estimate D2E/DX2 ! ! R116 R(108,111) 1.0988 estimate D2E/DX2 ! ! R117 R(112,113) 1.0987 estimate D2E/DX2 ! ! R118 R(112,114) 1.0951 estimate D2E/DX2 ! ! R119 R(112,115) 1.0988 estimate D2E/DX2 ! ! R120 R(116,117) 1.0978 estimate D2E/DX2 ! ! R121 R(116,118) 1.099 estimate D2E/DX2 ! ! R122 R(116,119) 1.0983 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5921 estimate D2E/DX2 ! ! A2 A(3,1,33) 69.773 estimate D2E/DX2 ! ! A3 A(4,1,33) 104.541 estimate D2E/DX2 ! ! A4 A(3,2,62) 110.2209 estimate D2E/DX2 ! ! A5 A(3,2,83) 73.3804 estimate D2E/DX2 ! ! A6 A(62,2,83) 101.9394 estimate D2E/DX2 ! ! A7 A(1,3,2) 90.736 estimate D2E/DX2 ! ! A8 A(1,4,5) 121.5743 estimate D2E/DX2 ! ! A9 A(1,4,12) 118.0986 estimate D2E/DX2 ! ! A10 A(5,4,12) 119.8591 estimate D2E/DX2 ! ! A11 A(4,5,6) 118.8827 estimate D2E/DX2 ! ! A12 A(4,5,13) 124.0537 estimate D2E/DX2 ! ! A13 A(6,5,13) 117.0459 estimate D2E/DX2 ! ! A14 A(5,6,7) 119.0426 estimate D2E/DX2 ! ! A15 A(5,6,8) 121.4194 estimate D2E/DX2 ! ! A16 A(7,6,8) 119.538 estimate D2E/DX2 ! ! A17 A(6,8,9) 120.3177 estimate D2E/DX2 ! ! A18 A(6,8,10) 119.4761 estimate D2E/DX2 ! ! A19 A(9,8,10) 120.2017 estimate D2E/DX2 ! ! A20 A(8,10,11) 119.1193 estimate D2E/DX2 ! ! A21 A(8,10,12) 121.3421 estimate D2E/DX2 ! ! A22 A(11,10,12) 119.5379 estimate D2E/DX2 ! ! A23 A(4,12,10) 118.9038 estimate D2E/DX2 ! ! A24 A(4,12,23) 122.2648 estimate D2E/DX2 ! ! A25 A(10,12,23) 118.7559 estimate D2E/DX2 ! ! A26 A(5,13,14) 108.928 estimate D2E/DX2 ! ! A27 A(5,13,15) 112.8092 estimate D2E/DX2 ! ! A28 A(5,13,19) 110.8825 estimate D2E/DX2 ! ! A29 A(14,13,15) 106.1073 estimate D2E/DX2 ! ! A30 A(14,13,19) 107.7922 estimate D2E/DX2 ! ! A31 A(15,13,19) 110.0828 estimate D2E/DX2 ! ! A32 A(13,15,16) 111.5194 estimate D2E/DX2 ! ! A33 A(13,15,17) 109.1677 estimate D2E/DX2 ! ! A34 A(13,15,18) 111.106 estimate D2E/DX2 ! ! A35 A(16,15,17) 108.1763 estimate D2E/DX2 ! ! A36 A(16,15,18) 108.2073 estimate D2E/DX2 ! ! A37 A(17,15,18) 108.5743 estimate D2E/DX2 ! ! A38 A(13,19,20) 111.2774 estimate D2E/DX2 ! ! A39 A(13,19,21) 110.2216 estimate D2E/DX2 ! ! A40 A(13,19,22) 110.075 estimate D2E/DX2 ! ! A41 A(20,19,21) 108.3773 estimate D2E/DX2 ! ! A42 A(20,19,22) 108.2093 estimate D2E/DX2 ! ! A43 A(21,19,22) 108.6058 estimate D2E/DX2 ! ! A44 A(12,23,24) 108.2817 estimate D2E/DX2 ! ! A45 A(12,23,25) 114.9737 estimate D2E/DX2 ! ! A46 A(12,23,29) 109.5452 estimate D2E/DX2 ! ! A47 A(24,23,25) 106.393 estimate D2E/DX2 ! ! A48 A(24,23,29) 107.9534 estimate D2E/DX2 ! ! A49 A(25,23,29) 109.4347 estimate D2E/DX2 ! ! A50 A(23,25,26) 111.6229 estimate D2E/DX2 ! ! A51 A(23,25,27) 109.158 estimate D2E/DX2 ! ! A52 A(23,25,28) 111.9157 estimate D2E/DX2 ! ! A53 A(26,25,27) 107.4229 estimate D2E/DX2 ! ! A54 A(26,25,28) 108.2414 estimate D2E/DX2 ! ! A55 A(27,25,28) 108.3271 estimate D2E/DX2 ! ! A56 A(23,29,30) 111.2388 estimate D2E/DX2 ! ! A57 A(23,29,31) 110.3889 estimate D2E/DX2 ! ! A58 A(23,29,32) 109.8022 estimate D2E/DX2 ! ! A59 A(30,29,31) 108.4512 estimate D2E/DX2 ! ! A60 A(30,29,32) 108.4693 estimate D2E/DX2 ! ! A61 A(31,29,32) 108.4177 estimate D2E/DX2 ! ! A62 A(1,33,34) 125.5519 estimate D2E/DX2 ! ! A63 A(1,33,41) 115.391 estimate D2E/DX2 ! ! A64 A(34,33,41) 119.0568 estimate D2E/DX2 ! ! A65 A(33,34,35) 118.8564 estimate D2E/DX2 ! ! A66 A(33,34,42) 124.8279 estimate D2E/DX2 ! ! A67 A(35,34,42) 116.3156 estimate D2E/DX2 ! ! A68 A(34,35,36) 118.615 estimate D2E/DX2 ! ! A69 A(34,35,37) 121.7035 estimate D2E/DX2 ! ! A70 A(36,35,37) 119.6797 estimate D2E/DX2 ! ! A71 A(35,37,38) 120.3124 estimate D2E/DX2 ! ! A72 A(35,37,39) 119.5061 estimate D2E/DX2 ! ! A73 A(38,37,39) 120.1764 estimate D2E/DX2 ! ! A74 A(37,39,40) 119.3752 estimate D2E/DX2 ! ! A75 A(37,39,41) 121.3803 estimate D2E/DX2 ! ! A76 A(40,39,41) 119.2435 estimate D2E/DX2 ! ! A77 A(33,41,39) 119.3839 estimate D2E/DX2 ! ! A78 A(33,41,52) 122.6067 estimate D2E/DX2 ! ! A79 A(39,41,52) 117.9005 estimate D2E/DX2 ! ! A80 A(34,42,43) 108.6815 estimate D2E/DX2 ! ! A81 A(34,42,44) 111.206 estimate D2E/DX2 ! ! A82 A(34,42,48) 112.0348 estimate D2E/DX2 ! ! A83 A(43,42,44) 107.4737 estimate D2E/DX2 ! ! A84 A(43,42,48) 107.2896 estimate D2E/DX2 ! ! A85 A(44,42,48) 109.9621 estimate D2E/DX2 ! ! A86 A(42,44,45) 110.4724 estimate D2E/DX2 ! ! A87 A(42,44,46) 109.9509 estimate D2E/DX2 ! ! A88 A(42,44,47) 111.0659 estimate D2E/DX2 ! ! A89 A(45,44,46) 108.4519 estimate D2E/DX2 ! ! A90 A(45,44,47) 108.6643 estimate D2E/DX2 ! ! A91 A(46,44,47) 108.1604 estimate D2E/DX2 ! ! A92 A(42,48,49) 110.9861 estimate D2E/DX2 ! ! A93 A(42,48,50) 109.483 estimate D2E/DX2 ! ! A94 A(42,48,51) 111.4164 estimate D2E/DX2 ! ! A95 A(49,48,50) 108.6178 estimate D2E/DX2 ! ! A96 A(49,48,51) 108.4005 estimate D2E/DX2 ! ! A97 A(50,48,51) 107.8417 estimate D2E/DX2 ! ! A98 A(41,52,53) 108.3195 estimate D2E/DX2 ! ! A99 A(41,52,54) 113.7358 estimate D2E/DX2 ! ! A100 A(41,52,58) 109.5832 estimate D2E/DX2 ! ! A101 A(53,52,54) 106.3612 estimate D2E/DX2 ! ! A102 A(53,52,58) 107.21 estimate D2E/DX2 ! ! A103 A(54,52,58) 111.3351 estimate D2E/DX2 ! ! A104 A(52,54,55) 111.9865 estimate D2E/DX2 ! ! A105 A(52,54,56) 109.2869 estimate D2E/DX2 ! ! A106 A(52,54,57) 111.2102 estimate D2E/DX2 ! ! A107 A(55,54,56) 107.7228 estimate D2E/DX2 ! ! A108 A(55,54,57) 108.2622 estimate D2E/DX2 ! ! A109 A(56,54,57) 108.241 estimate D2E/DX2 ! ! A110 A(52,58,59) 110.5787 estimate D2E/DX2 ! ! A111 A(52,58,60) 110.3479 estimate D2E/DX2 ! ! A112 A(52,58,61) 110.3675 estimate D2E/DX2 ! ! A113 A(59,58,60) 108.4752 estimate D2E/DX2 ! ! A114 A(59,58,61) 108.5379 estimate D2E/DX2 ! ! A115 A(60,58,61) 108.4694 estimate D2E/DX2 ! ! A116 A(2,62,63) 122.7801 estimate D2E/DX2 ! ! A117 A(2,62,70) 117.0546 estimate D2E/DX2 ! ! A118 A(63,62,70) 119.8892 estimate D2E/DX2 ! ! A119 A(62,63,64) 118.8175 estimate D2E/DX2 ! ! A120 A(62,63,71) 123.6361 estimate D2E/DX2 ! ! A121 A(64,63,71) 117.5454 estimate D2E/DX2 ! ! A122 A(63,64,65) 119.0449 estimate D2E/DX2 ! ! A123 A(63,64,66) 121.4386 estimate D2E/DX2 ! ! A124 A(65,64,66) 119.5154 estimate D2E/DX2 ! ! A125 A(64,66,67) 120.2716 estimate D2E/DX2 ! ! A126 A(64,66,68) 119.361 estimate D2E/DX2 ! ! A127 A(67,66,68) 120.3554 estimate D2E/DX2 ! ! A128 A(66,68,69) 119.7796 estimate D2E/DX2 ! ! A129 A(66,68,70) 121.2807 estimate D2E/DX2 ! ! A130 A(69,68,70) 118.9397 estimate D2E/DX2 ! ! A131 A(62,70,68) 119.0076 estimate D2E/DX2 ! ! A132 A(62,70,81) 123.6874 estimate D2E/DX2 ! ! A133 A(68,70,81) 117.2672 estimate D2E/DX2 ! ! A134 A(63,71,72) 108.7657 estimate D2E/DX2 ! ! A135 A(63,71,73) 112.1833 estimate D2E/DX2 ! ! A136 A(63,71,77) 111.5928 estimate D2E/DX2 ! ! A137 A(72,71,73) 106.2075 estimate D2E/DX2 ! ! A138 A(72,71,77) 107.6146 estimate D2E/DX2 ! ! A139 A(73,71,77) 110.2168 estimate D2E/DX2 ! ! A140 A(71,73,74) 111.3719 estimate D2E/DX2 ! ! A141 A(71,73,75) 109.4708 estimate D2E/DX2 ! ! A142 A(71,73,76) 111.0211 estimate D2E/DX2 ! ! A143 A(74,73,75) 108.1835 estimate D2E/DX2 ! ! A144 A(74,73,76) 108.1636 estimate D2E/DX2 ! ! A145 A(75,73,76) 108.5407 estimate D2E/DX2 ! ! A146 A(71,77,78) 111.3854 estimate D2E/DX2 ! ! A147 A(71,77,79) 110.0683 estimate D2E/DX2 ! ! A148 A(71,77,80) 110.2552 estimate D2E/DX2 ! ! A149 A(78,77,79) 108.188 estimate D2E/DX2 ! ! A150 A(78,77,80) 108.2118 estimate D2E/DX2 ! ! A151 A(79,77,80) 108.6536 estimate D2E/DX2 ! ! A152 A(70,81,82) 108.644 estimate D2E/DX2 ! ! A153 A(70,81,112) 113.0658 estimate D2E/DX2 ! ! A154 A(70,81,116) 110.352 estimate D2E/DX2 ! ! A155 A(82,81,112) 106.6241 estimate D2E/DX2 ! ! A156 A(82,81,116) 106.8085 estimate D2E/DX2 ! ! A157 A(112,81,116) 111.0545 estimate D2E/DX2 ! ! A158 A(2,83,84) 125.3514 estimate D2E/DX2 ! ! A159 A(2,83,91) 115.3988 estimate D2E/DX2 ! ! A160 A(84,83,91) 119.2342 estimate D2E/DX2 ! ! A161 A(83,84,85) 118.6694 estimate D2E/DX2 ! ! A162 A(83,84,92) 125.2277 estimate D2E/DX2 ! ! A163 A(85,84,92) 116.0834 estimate D2E/DX2 ! ! A164 A(84,85,86) 118.5801 estimate D2E/DX2 ! ! A165 A(84,85,87) 121.8012 estimate D2E/DX2 ! ! A166 A(86,85,87) 119.6167 estimate D2E/DX2 ! ! A167 A(85,87,88) 120.3221 estimate D2E/DX2 ! ! A168 A(85,87,89) 119.4088 estimate D2E/DX2 ! ! A169 A(88,87,89) 120.2603 estimate D2E/DX2 ! ! A170 A(87,89,90) 119.5272 estimate D2E/DX2 ! ! A171 A(87,89,91) 121.2914 estimate D2E/DX2 ! ! A172 A(90,89,91) 119.1812 estimate D2E/DX2 ! ! A173 A(83,91,89) 119.4156 estimate D2E/DX2 ! ! A174 A(83,91,102) 122.8425 estimate D2E/DX2 ! ! A175 A(89,91,102) 117.664 estimate D2E/DX2 ! ! A176 A(84,92,93) 108.5901 estimate D2E/DX2 ! ! A177 A(84,92,94) 112.547 estimate D2E/DX2 ! ! A178 A(84,92,98) 111.4388 estimate D2E/DX2 ! ! A179 A(93,92,94) 107.2163 estimate D2E/DX2 ! ! A180 A(93,92,98) 107.513 estimate D2E/DX2 ! ! A181 A(94,92,98) 109.3194 estimate D2E/DX2 ! ! A182 A(92,94,95) 110.6072 estimate D2E/DX2 ! ! A183 A(92,94,96) 109.5508 estimate D2E/DX2 ! ! A184 A(92,94,97) 111.4821 estimate D2E/DX2 ! ! A185 A(95,94,96) 108.1834 estimate D2E/DX2 ! ! A186 A(95,94,97) 108.8051 estimate D2E/DX2 ! ! A187 A(96,94,97) 108.1199 estimate D2E/DX2 ! ! A188 A(92,98,99) 111.3088 estimate D2E/DX2 ! ! A189 A(92,98,100) 109.4747 estimate D2E/DX2 ! ! A190 A(92,98,101) 111.1567 estimate D2E/DX2 ! ! A191 A(99,98,100) 108.5435 estimate D2E/DX2 ! ! A192 A(99,98,101) 108.352 estimate D2E/DX2 ! ! A193 A(100,98,101) 107.9057 estimate D2E/DX2 ! ! A194 A(91,102,103) 108.3035 estimate D2E/DX2 ! ! A195 A(91,102,104) 113.4072 estimate D2E/DX2 ! ! A196 A(91,102,108) 110.06 estimate D2E/DX2 ! ! A197 A(103,102,104) 106.4307 estimate D2E/DX2 ! ! A198 A(103,102,108) 107.294 estimate D2E/DX2 ! ! A199 A(104,102,108) 111.0618 estimate D2E/DX2 ! ! A200 A(102,104,105) 111.8914 estimate D2E/DX2 ! ! A201 A(102,104,106) 109.3403 estimate D2E/DX2 ! ! A202 A(102,104,107) 111.2357 estimate D2E/DX2 ! ! A203 A(105,104,106) 107.8068 estimate D2E/DX2 ! ! A204 A(105,104,107) 108.2162 estimate D2E/DX2 ! ! A205 A(106,104,107) 108.2225 estimate D2E/DX2 ! ! A206 A(102,108,109) 110.7653 estimate D2E/DX2 ! ! A207 A(102,108,110) 110.3595 estimate D2E/DX2 ! ! A208 A(102,108,111) 110.4278 estimate D2E/DX2 ! ! A209 A(109,108,110) 108.4399 estimate D2E/DX2 ! ! A210 A(109,108,111) 108.3222 estimate D2E/DX2 ! ! A211 A(110,108,111) 108.4525 estimate D2E/DX2 ! ! A212 A(81,112,113) 109.7896 estimate D2E/DX2 ! ! A213 A(81,112,114) 110.9091 estimate D2E/DX2 ! ! A214 A(81,112,115) 111.1537 estimate D2E/DX2 ! ! A215 A(113,112,114) 108.2977 estimate D2E/DX2 ! ! A216 A(113,112,115) 108.0422 estimate D2E/DX2 ! ! A217 A(114,112,115) 108.5551 estimate D2E/DX2 ! ! A218 A(81,116,117) 110.7899 estimate D2E/DX2 ! ! A219 A(81,116,118) 110.128 estimate D2E/DX2 ! ! A220 A(81,116,119) 110.9023 estimate D2E/DX2 ! ! A221 A(117,116,118) 108.6774 estimate D2E/DX2 ! ! A222 A(117,116,119) 108.0981 estimate D2E/DX2 ! ! A223 A(118,116,119) 108.1617 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 156.5693 estimate D2E/DX2 ! ! D2 D(33,1,3,2) -104.6374 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -49.7223 estimate D2E/DX2 ! ! D4 D(3,1,4,12) 138.1416 estimate D2E/DX2 ! ! D5 D(33,1,4,5) -123.0552 estimate D2E/DX2 ! ! D6 D(33,1,4,12) 64.8086 estimate D2E/DX2 ! ! D7 D(3,1,33,34) -75.4811 estimate D2E/DX2 ! ! D8 D(3,1,33,41) 104.3337 estimate D2E/DX2 ! ! D9 D(4,1,33,34) 30.3983 estimate D2E/DX2 ! ! D10 D(4,1,33,41) -149.7869 estimate D2E/DX2 ! ! D11 D(62,2,3,1) 159.6624 estimate D2E/DX2 ! ! D12 D(83,2,3,1) -103.4379 estimate D2E/DX2 ! ! D13 D(3,2,62,63) -46.1974 estimate D2E/DX2 ! ! D14 D(3,2,62,70) 139.8541 estimate D2E/DX2 ! ! D15 D(83,2,62,63) -122.685 estimate D2E/DX2 ! ! D16 D(83,2,62,70) 63.3664 estimate D2E/DX2 ! ! D17 D(3,2,83,84) -74.6362 estimate D2E/DX2 ! ! D18 D(3,2,83,91) 106.8164 estimate D2E/DX2 ! ! D19 D(62,2,83,84) 33.1563 estimate D2E/DX2 ! ! D20 D(62,2,83,91) -145.3911 estimate D2E/DX2 ! ! D21 D(1,4,5,6) -175.9536 estimate D2E/DX2 ! ! D22 D(1,4,5,13) 5.6265 estimate D2E/DX2 ! ! D23 D(12,4,5,6) -3.9533 estimate D2E/DX2 ! ! D24 D(12,4,5,13) 177.6268 estimate D2E/DX2 ! ! D25 D(1,4,12,10) 175.4653 estimate D2E/DX2 ! ! D26 D(1,4,12,23) -1.3342 estimate D2E/DX2 ! ! D27 D(5,4,12,10) 3.1896 estimate D2E/DX2 ! ! D28 D(5,4,12,23) -173.6099 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -178.1866 estimate D2E/DX2 ! ! D30 D(4,5,6,8) 1.9321 estimate D2E/DX2 ! ! D31 D(13,5,6,7) 0.3436 estimate D2E/DX2 ! ! D32 D(13,5,6,8) -179.5378 estimate D2E/DX2 ! ! D33 D(4,5,13,14) -14.0396 estimate D2E/DX2 ! ! D34 D(4,5,13,15) -131.5813 estimate D2E/DX2 ! ! D35 D(4,5,13,19) 104.4222 estimate D2E/DX2 ! ! D36 D(6,5,13,14) 167.5138 estimate D2E/DX2 ! ! D37 D(6,5,13,15) 49.9721 estimate D2E/DX2 ! ! D38 D(6,5,13,19) -74.0243 estimate D2E/DX2 ! ! D39 D(5,6,8,9) -179.898 estimate D2E/DX2 ! ! D40 D(5,6,8,10) 0.8761 estimate D2E/DX2 ! ! D41 D(7,6,8,9) 0.2212 estimate D2E/DX2 ! ! D42 D(7,6,8,10) -179.0047 estimate D2E/DX2 ! ! D43 D(6,8,10,11) 178.6281 estimate D2E/DX2 ! ! D44 D(6,8,10,12) -1.6768 estimate D2E/DX2 ! ! D45 D(9,8,10,11) -0.5987 estimate D2E/DX2 ! ! D46 D(9,8,10,12) 179.0964 estimate D2E/DX2 ! ! D47 D(8,10,12,4) -0.3597 estimate D2E/DX2 ! ! D48 D(8,10,12,23) 176.5534 estimate D2E/DX2 ! ! D49 D(11,10,12,4) 179.3343 estimate D2E/DX2 ! ! D50 D(11,10,12,23) -3.7526 estimate D2E/DX2 ! ! D51 D(4,12,23,24) -34.5919 estimate D2E/DX2 ! ! D52 D(4,12,23,25) -153.3916 estimate D2E/DX2 ! ! D53 D(4,12,23,29) 82.9088 estimate D2E/DX2 ! ! D54 D(10,12,23,24) 148.604 estimate D2E/DX2 ! ! D55 D(10,12,23,25) 29.8043 estimate D2E/DX2 ! ! D56 D(10,12,23,29) -93.8952 estimate D2E/DX2 ! ! D57 D(5,13,15,16) -67.8694 estimate D2E/DX2 ! ! D58 D(5,13,15,17) 172.6547 estimate D2E/DX2 ! ! D59 D(5,13,15,18) 52.9421 estimate D2E/DX2 ! ! D60 D(14,13,15,16) 172.9397 estimate D2E/DX2 ! ! D61 D(14,13,15,17) 53.4639 estimate D2E/DX2 ! ! D62 D(14,13,15,18) -66.2488 estimate D2E/DX2 ! ! D63 D(19,13,15,16) 56.5663 estimate D2E/DX2 ! ! D64 D(19,13,15,17) -62.9095 estimate D2E/DX2 ! ! D65 D(19,13,15,18) 177.3778 estimate D2E/DX2 ! ! D66 D(5,13,19,20) -57.352 estimate D2E/DX2 ! ! D67 D(5,13,19,21) -177.6176 estimate D2E/DX2 ! ! D68 D(5,13,19,22) 62.6056 estimate D2E/DX2 ! ! D69 D(14,13,19,20) 61.7955 estimate D2E/DX2 ! ! D70 D(14,13,19,21) -58.4701 estimate D2E/DX2 ! ! D71 D(14,13,19,22) -178.247 estimate D2E/DX2 ! ! D72 D(15,13,19,20) 177.1086 estimate D2E/DX2 ! ! D73 D(15,13,19,21) 56.843 estimate D2E/DX2 ! ! D74 D(15,13,19,22) -62.9338 estimate D2E/DX2 ! ! D75 D(12,23,25,26) -69.6667 estimate D2E/DX2 ! ! D76 D(12,23,25,27) 171.7338 estimate D2E/DX2 ! ! D77 D(12,23,25,28) 51.8279 estimate D2E/DX2 ! ! D78 D(24,23,25,26) 170.4839 estimate D2E/DX2 ! ! D79 D(24,23,25,27) 51.8844 estimate D2E/DX2 ! ! D80 D(24,23,25,28) -68.0215 estimate D2E/DX2 ! ! D81 D(29,23,25,26) 54.0914 estimate D2E/DX2 ! ! D82 D(29,23,25,27) -64.508 estimate D2E/DX2 ! ! D83 D(29,23,25,28) 175.586 estimate D2E/DX2 ! ! D84 D(12,23,29,30) -57.3409 estimate D2E/DX2 ! ! D85 D(12,23,29,31) -177.7857 estimate D2E/DX2 ! ! D86 D(12,23,29,32) 62.7374 estimate D2E/DX2 ! ! D87 D(24,23,29,30) 60.3653 estimate D2E/DX2 ! ! D88 D(24,23,29,31) -60.0796 estimate D2E/DX2 ! ! D89 D(24,23,29,32) -179.5564 estimate D2E/DX2 ! ! D90 D(25,23,29,30) 175.7644 estimate D2E/DX2 ! ! D91 D(25,23,29,31) 55.3196 estimate D2E/DX2 ! ! D92 D(25,23,29,32) -64.1573 estimate D2E/DX2 ! ! D93 D(1,33,34,35) -176.3608 estimate D2E/DX2 ! ! D94 D(1,33,34,42) 3.7092 estimate D2E/DX2 ! ! D95 D(41,33,34,35) 3.8307 estimate D2E/DX2 ! ! D96 D(41,33,34,42) -176.0994 estimate D2E/DX2 ! ! D97 D(1,33,41,39) 176.7215 estimate D2E/DX2 ! ! D98 D(1,33,41,52) 0.5971 estimate D2E/DX2 ! ! D99 D(34,33,41,39) -3.4509 estimate D2E/DX2 ! ! D100 D(34,33,41,52) -179.5753 estimate D2E/DX2 ! ! D101 D(33,34,35,36) 178.7896 estimate D2E/DX2 ! ! D102 D(33,34,35,37) -1.708 estimate D2E/DX2 ! ! D103 D(42,34,35,36) -1.2744 estimate D2E/DX2 ! ! D104 D(42,34,35,37) 178.228 estimate D2E/DX2 ! ! D105 D(33,34,42,43) 5.3222 estimate D2E/DX2 ! ! D106 D(33,34,42,44) -112.7886 estimate D2E/DX2 ! ! D107 D(33,34,42,48) 123.7012 estimate D2E/DX2 ! ! D108 D(35,34,42,43) -174.6094 estimate D2E/DX2 ! ! D109 D(35,34,42,44) 67.2797 estimate D2E/DX2 ! ! D110 D(35,34,42,48) -56.2305 estimate D2E/DX2 ! ! D111 D(34,35,37,38) 179.9584 estimate D2E/DX2 ! ! D112 D(34,35,37,39) -0.8643 estimate D2E/DX2 ! ! D113 D(36,35,37,38) -0.5443 estimate D2E/DX2 ! ! D114 D(36,35,37,39) 178.633 estimate D2E/DX2 ! ! D115 D(35,37,39,40) -179.0748 estimate D2E/DX2 ! ! D116 D(35,37,39,41) 1.2804 estimate D2E/DX2 ! ! D117 D(38,37,39,40) 0.1037 estimate D2E/DX2 ! ! D118 D(38,37,39,41) -179.5411 estimate D2E/DX2 ! ! D119 D(37,39,41,33) 0.9027 estimate D2E/DX2 ! ! D120 D(37,39,41,52) 177.2087 estimate D2E/DX2 ! ! D121 D(40,39,41,33) -178.7426 estimate D2E/DX2 ! ! D122 D(40,39,41,52) -2.4365 estimate D2E/DX2 ! ! D123 D(33,41,52,53) -22.1021 estimate D2E/DX2 ! ! D124 D(33,41,52,54) -140.1194 estimate D2E/DX2 ! ! D125 D(33,41,52,58) 94.5515 estimate D2E/DX2 ! ! D126 D(39,41,52,53) 161.719 estimate D2E/DX2 ! ! D127 D(39,41,52,54) 43.7017 estimate D2E/DX2 ! ! D128 D(39,41,52,58) -81.6274 estimate D2E/DX2 ! ! D129 D(34,42,44,45) -63.2243 estimate D2E/DX2 ! ! D130 D(34,42,44,46) 177.1101 estimate D2E/DX2 ! ! D131 D(34,42,44,47) 57.4306 estimate D2E/DX2 ! ! D132 D(43,42,44,45) 177.938 estimate D2E/DX2 ! ! D133 D(43,42,44,46) 58.2724 estimate D2E/DX2 ! ! D134 D(43,42,44,47) -61.4071 estimate D2E/DX2 ! ! D135 D(48,42,44,45) 61.4612 estimate D2E/DX2 ! ! D136 D(48,42,44,46) -58.2044 estimate D2E/DX2 ! ! D137 D(48,42,44,47) -177.884 estimate D2E/DX2 ! ! D138 D(34,42,48,49) -55.5452 estimate D2E/DX2 ! ! D139 D(34,42,48,50) -175.4401 estimate D2E/DX2 ! ! D140 D(34,42,48,51) 65.3594 estimate D2E/DX2 ! ! D141 D(43,42,48,49) 63.656 estimate D2E/DX2 ! ! D142 D(43,42,48,50) -56.2389 estimate D2E/DX2 ! ! D143 D(43,42,48,51) -175.4393 estimate D2E/DX2 ! ! D144 D(44,42,48,49) -179.7517 estimate D2E/DX2 ! ! D145 D(44,42,48,50) 60.3534 estimate D2E/DX2 ! ! D146 D(44,42,48,51) -58.8471 estimate D2E/DX2 ! ! D147 D(41,52,54,55) -68.7636 estimate D2E/DX2 ! ! D148 D(41,52,54,56) 171.9552 estimate D2E/DX2 ! ! D149 D(41,52,54,57) 52.5142 estimate D2E/DX2 ! ! D150 D(53,52,54,55) 172.0965 estimate D2E/DX2 ! ! D151 D(53,52,54,56) 52.8153 estimate D2E/DX2 ! ! D152 D(53,52,54,57) -66.6257 estimate D2E/DX2 ! ! D153 D(58,52,54,55) 55.6272 estimate D2E/DX2 ! ! D154 D(58,52,54,56) -63.654 estimate D2E/DX2 ! ! D155 D(58,52,54,57) 176.905 estimate D2E/DX2 ! ! D156 D(41,52,58,59) -58.0226 estimate D2E/DX2 ! ! D157 D(41,52,58,60) -178.0399 estimate D2E/DX2 ! ! D158 D(41,52,58,61) 62.0858 estimate D2E/DX2 ! ! D159 D(53,52,58,59) 59.3286 estimate D2E/DX2 ! ! D160 D(53,52,58,60) -60.6887 estimate D2E/DX2 ! ! D161 D(53,52,58,61) 179.437 estimate D2E/DX2 ! ! D162 D(54,52,58,59) 175.2778 estimate D2E/DX2 ! ! D163 D(54,52,58,60) 55.2605 estimate D2E/DX2 ! ! D164 D(54,52,58,61) -64.6138 estimate D2E/DX2 ! ! D165 D(2,62,63,64) -178.854 estimate D2E/DX2 ! ! D166 D(2,62,63,71) 1.5147 estimate D2E/DX2 ! ! D167 D(70,62,63,64) -5.0707 estimate D2E/DX2 ! ! D168 D(70,62,63,71) 175.298 estimate D2E/DX2 ! ! D169 D(2,62,70,68) 178.6009 estimate D2E/DX2 ! ! D170 D(2,62,70,81) 0.9022 estimate D2E/DX2 ! ! D171 D(63,62,70,68) 4.4686 estimate D2E/DX2 ! ! D172 D(63,62,70,81) -173.2302 estimate D2E/DX2 ! ! D173 D(62,63,64,65) -178.3455 estimate D2E/DX2 ! ! D174 D(62,63,64,66) 2.055 estimate D2E/DX2 ! ! D175 D(71,63,64,65) 1.3083 estimate D2E/DX2 ! ! D176 D(71,63,64,66) -178.2912 estimate D2E/DX2 ! ! D177 D(62,63,71,72) -10.8191 estimate D2E/DX2 ! ! D178 D(62,63,71,73) -128.0056 estimate D2E/DX2 ! ! D179 D(62,63,71,77) 107.7485 estimate D2E/DX2 ! ! D180 D(64,63,71,72) 169.5452 estimate D2E/DX2 ! ! D181 D(64,63,71,73) 52.3587 estimate D2E/DX2 ! ! D182 D(64,63,71,77) -71.8872 estimate D2E/DX2 ! ! D183 D(63,64,66,67) -179.6786 estimate D2E/DX2 ! ! D184 D(63,64,66,68) 1.5769 estimate D2E/DX2 ! ! D185 D(65,64,66,67) 0.7238 estimate D2E/DX2 ! ! D186 D(65,64,66,68) -178.0207 estimate D2E/DX2 ! ! D187 D(64,66,68,69) 177.7454 estimate D2E/DX2 ! ! D188 D(64,66,68,70) -2.2134 estimate D2E/DX2 ! ! D189 D(67,66,68,69) -0.9981 estimate D2E/DX2 ! ! D190 D(67,66,68,70) 179.0432 estimate D2E/DX2 ! ! D191 D(66,68,70,62) -0.8057 estimate D2E/DX2 ! ! D192 D(66,68,70,81) 177.0401 estimate D2E/DX2 ! ! D193 D(69,68,70,62) 179.2351 estimate D2E/DX2 ! ! D194 D(69,68,70,81) -2.919 estimate D2E/DX2 ! ! D195 D(62,70,81,82) -1.7462 estimate D2E/DX2 ! ! D196 D(62,70,81,112) -119.9003 estimate D2E/DX2 ! ! D197 D(62,70,81,116) 115.04 estimate D2E/DX2 ! ! D198 D(68,70,81,82) -179.4821 estimate D2E/DX2 ! ! D199 D(68,70,81,112) 62.3638 estimate D2E/DX2 ! ! D200 D(68,70,81,116) -62.6958 estimate D2E/DX2 ! ! D201 D(63,71,73,74) -66.2895 estimate D2E/DX2 ! ! D202 D(63,71,73,75) 174.121 estimate D2E/DX2 ! ! D203 D(63,71,73,76) 54.3077 estimate D2E/DX2 ! ! D204 D(72,71,73,74) 175.0046 estimate D2E/DX2 ! ! D205 D(72,71,73,75) 55.4151 estimate D2E/DX2 ! ! D206 D(72,71,73,76) -64.3982 estimate D2E/DX2 ! ! D207 D(77,71,73,74) 58.7175 estimate D2E/DX2 ! ! D208 D(77,71,73,75) -60.872 estimate D2E/DX2 ! ! D209 D(77,71,73,76) 179.3147 estimate D2E/DX2 ! ! D210 D(63,71,77,78) -57.4714 estimate D2E/DX2 ! ! D211 D(63,71,77,79) -177.4677 estimate D2E/DX2 ! ! D212 D(63,71,77,80) 62.6791 estimate D2E/DX2 ! ! D213 D(72,71,77,78) 61.781 estimate D2E/DX2 ! ! D214 D(72,71,77,79) -58.2152 estimate D2E/DX2 ! ! D215 D(72,71,77,80) -178.0684 estimate D2E/DX2 ! ! D216 D(73,71,77,78) 177.1849 estimate D2E/DX2 ! ! D217 D(73,71,77,79) 57.1887 estimate D2E/DX2 ! ! D218 D(73,71,77,80) -62.6645 estimate D2E/DX2 ! ! D219 D(70,81,112,113) -177.8237 estimate D2E/DX2 ! ! D220 D(70,81,112,114) 62.5297 estimate D2E/DX2 ! ! D221 D(70,81,112,115) -58.3404 estimate D2E/DX2 ! ! D222 D(82,81,112,113) 62.8513 estimate D2E/DX2 ! ! D223 D(82,81,112,114) -56.7953 estimate D2E/DX2 ! ! D224 D(82,81,112,115) -177.6654 estimate D2E/DX2 ! ! D225 D(116,81,112,113) -53.145 estimate D2E/DX2 ! ! D226 D(116,81,112,114) -172.7916 estimate D2E/DX2 ! ! D227 D(116,81,112,115) 66.3383 estimate D2E/DX2 ! ! D228 D(70,81,116,117) -56.3925 estimate D2E/DX2 ! ! D229 D(70,81,116,118) -176.6556 estimate D2E/DX2 ! ! D230 D(70,81,116,119) 63.6528 estimate D2E/DX2 ! ! D231 D(82,81,116,117) 61.528 estimate D2E/DX2 ! ! D232 D(82,81,116,118) -58.7351 estimate D2E/DX2 ! ! D233 D(82,81,116,119) -178.4267 estimate D2E/DX2 ! ! D234 D(112,81,116,117) 177.4104 estimate D2E/DX2 ! ! D235 D(112,81,116,118) 57.1473 estimate D2E/DX2 ! ! D236 D(112,81,116,119) -62.5442 estimate D2E/DX2 ! ! D237 D(2,83,84,85) -173.8678 estimate D2E/DX2 ! ! D238 D(2,83,84,92) 7.8054 estimate D2E/DX2 ! ! D239 D(91,83,84,85) 4.6285 estimate D2E/DX2 ! ! D240 D(91,83,84,92) -173.6983 estimate D2E/DX2 ! ! D241 D(2,83,91,89) 174.0793 estimate D2E/DX2 ! ! D242 D(2,83,91,102) -2.6352 estimate D2E/DX2 ! ! D243 D(84,83,91,89) -4.5631 estimate D2E/DX2 ! ! D244 D(84,83,91,102) 178.7225 estimate D2E/DX2 ! ! D245 D(83,84,85,86) 178.8459 estimate D2E/DX2 ! ! D246 D(83,84,85,87) -1.6683 estimate D2E/DX2 ! ! D247 D(92,84,85,86) -2.6758 estimate D2E/DX2 ! ! D248 D(92,84,85,87) 176.81 estimate D2E/DX2 ! ! D249 D(83,84,92,93) 1.9742 estimate D2E/DX2 ! ! D250 D(83,84,92,94) -116.5649 estimate D2E/DX2 ! ! D251 D(83,84,92,98) 120.214 estimate D2E/DX2 ! ! D252 D(85,84,92,93) -176.3913 estimate D2E/DX2 ! ! D253 D(85,84,92,94) 65.0696 estimate D2E/DX2 ! ! D254 D(85,84,92,98) -58.1514 estimate D2E/DX2 ! ! D255 D(84,85,87,88) 179.6515 estimate D2E/DX2 ! ! D256 D(84,85,87,89) -1.4263 estimate D2E/DX2 ! ! D257 D(86,85,87,88) -0.8678 estimate D2E/DX2 ! ! D258 D(86,85,87,89) 178.0544 estimate D2E/DX2 ! ! D259 D(85,87,89,90) -178.6755 estimate D2E/DX2 ! ! D260 D(85,87,89,91) 1.5236 estimate D2E/DX2 ! ! D261 D(88,87,89,90) 0.2473 estimate D2E/DX2 ! ! D262 D(88,87,89,91) -179.5536 estimate D2E/DX2 ! ! D263 D(87,89,91,83) 1.4896 estimate D2E/DX2 ! ! D264 D(87,89,91,102) 178.3731 estimate D2E/DX2 ! ! D265 D(90,89,91,83) -178.3119 estimate D2E/DX2 ! ! D266 D(90,89,91,102) -1.4284 estimate D2E/DX2 ! ! D267 D(83,91,102,103) -16.9972 estimate D2E/DX2 ! ! D268 D(83,91,102,104) -134.8913 estimate D2E/DX2 ! ! D269 D(83,91,102,108) 100.0116 estimate D2E/DX2 ! ! D270 D(89,91,102,103) 166.2341 estimate D2E/DX2 ! ! D271 D(89,91,102,104) 48.34 estimate D2E/DX2 ! ! D272 D(89,91,102,108) -76.7571 estimate D2E/DX2 ! ! D273 D(84,92,94,95) -59.7366 estimate D2E/DX2 ! ! D274 D(84,92,94,96) -178.9012 estimate D2E/DX2 ! ! D275 D(84,92,94,97) 61.4667 estimate D2E/DX2 ! ! D276 D(93,92,94,95) -179.0784 estimate D2E/DX2 ! ! D277 D(93,92,94,96) 61.757 estimate D2E/DX2 ! ! D278 D(93,92,94,97) -57.8751 estimate D2E/DX2 ! ! D279 D(98,92,94,95) 64.6602 estimate D2E/DX2 ! ! D280 D(98,92,94,96) -54.5043 estimate D2E/DX2 ! ! D281 D(98,92,94,97) -174.1364 estimate D2E/DX2 ! ! D282 D(84,92,98,99) -55.616 estimate D2E/DX2 ! ! D283 D(84,92,98,100) -175.6167 estimate D2E/DX2 ! ! D284 D(84,92,98,101) 65.2705 estimate D2E/DX2 ! ! D285 D(93,92,98,99) 63.2688 estimate D2E/DX2 ! ! D286 D(93,92,98,100) -56.7319 estimate D2E/DX2 ! ! D287 D(93,92,98,101) -175.8448 estimate D2E/DX2 ! ! D288 D(94,92,98,99) 179.3413 estimate D2E/DX2 ! ! D289 D(94,92,98,100) 59.3406 estimate D2E/DX2 ! ! D290 D(94,92,98,101) -59.7723 estimate D2E/DX2 ! ! D291 D(91,102,104,105) -66.668 estimate D2E/DX2 ! ! D292 D(91,102,104,106) 173.9706 estimate D2E/DX2 ! ! D293 D(91,102,104,107) 54.5023 estimate D2E/DX2 ! ! D294 D(103,102,104,105) 174.3562 estimate D2E/DX2 ! ! D295 D(103,102,104,106) 54.9948 estimate D2E/DX2 ! ! D296 D(103,102,104,107) -64.4735 estimate D2E/DX2 ! ! D297 D(108,102,104,105) 57.889 estimate D2E/DX2 ! ! D298 D(108,102,104,106) -61.4724 estimate D2E/DX2 ! ! D299 D(108,102,104,107) 179.0593 estimate D2E/DX2 ! ! D300 D(91,102,108,109) -58.7249 estimate D2E/DX2 ! ! D301 D(91,102,108,110) -178.8265 estimate D2E/DX2 ! ! D302 D(91,102,108,111) 61.274 estimate D2E/DX2 ! ! D303 D(103,102,108,109) 58.9112 estimate D2E/DX2 ! ! D304 D(103,102,108,110) -61.1904 estimate D2E/DX2 ! ! D305 D(103,102,108,111) 178.9101 estimate D2E/DX2 ! ! D306 D(104,102,108,109) 174.8466 estimate D2E/DX2 ! ! D307 D(104,102,108,110) 54.745 estimate D2E/DX2 ! ! D308 D(104,102,108,111) -65.1545 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 663 maximum allowed number of steps= 714. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 16:38:43 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.820280 -0.159509 0.898667 2 33 0 -1.756238 0.178179 0.902585 3 32 0 0.037135 0.079165 -0.871279 4 6 0 3.443510 -1.037873 0.105402 5 6 0 3.345783 -2.233147 -0.651584 6 6 0 4.524605 -2.845779 -1.107420 7 1 0 4.451498 -3.746569 -1.713684 8 6 0 5.776968 -2.327382 -0.798420 9 1 0 6.679471 -2.816134 -1.162810 10 6 0 5.869751 -1.185582 -0.004505 11 1 0 6.852570 -0.798138 0.252206 12 6 0 4.724200 -0.526960 0.461678 13 6 0 2.023722 -2.893686 -1.041368 14 1 0 1.217893 -2.453477 -0.446084 15 6 0 1.999903 -4.406097 -0.741633 16 1 0 2.695283 -4.956103 -1.389452 17 1 0 0.988754 -4.792515 -0.918966 18 1 0 2.272408 -4.606281 0.301693 19 6 0 1.701675 -2.643456 -2.528630 20 1 0 1.663100 -1.570758 -2.752375 21 1 0 0.730393 -3.085967 -2.786300 22 1 0 2.474241 -3.099221 -3.163792 23 6 0 4.894078 0.675249 1.395451 24 1 0 4.065877 1.369461 1.216019 25 6 0 6.189652 1.481499 1.188229 26 1 0 7.074525 0.915192 1.509057 27 1 0 6.146328 2.395227 1.795155 28 1 0 6.328687 1.770476 0.139215 29 6 0 4.811004 0.204250 2.865099 30 1 0 3.863234 -0.309551 3.064529 31 1 0 4.891862 1.062305 3.547395 32 1 0 5.635267 -0.489679 3.080776 33 6 0 1.835331 1.739854 0.129350 34 6 0 2.359329 2.116232 -1.149042 35 6 0 2.367352 3.475729 -1.505251 36 1 0 2.784719 3.759417 -2.469352 37 6 0 1.850021 4.452779 -0.665952 38 1 0 1.868524 5.499977 -0.964545 39 6 0 1.289871 4.081998 0.556761 40 1 0 0.871635 4.847452 1.205779 41 6 0 1.261282 2.746795 0.969209 42 6 0 2.921505 1.142663 -2.181864 43 1 0 2.767899 0.124591 -1.822162 44 6 0 4.437893 1.343272 -2.369536 45 1 0 4.646569 2.346068 -2.767600 46 1 0 4.829379 0.600293 -3.076709 47 1 0 4.969933 1.225325 -1.422281 48 6 0 2.201828 1.262077 -3.542103 49 1 0 1.119237 1.126187 -3.427124 50 1 0 2.581340 0.491062 -4.226318 51 1 0 2.380957 2.241226 -4.005934 52 6 0 0.688163 2.437799 2.349847 53 1 0 0.435839 1.374076 2.387176 54 6 0 -0.609101 3.202470 2.667374 55 1 0 -0.431821 4.279145 2.791585 56 1 0 -1.032992 2.823176 3.606049 57 1 0 -1.353976 3.066165 1.874697 58 6 0 1.765066 2.689276 3.424643 59 1 0 2.652774 2.074760 3.232069 60 1 0 1.376518 2.437190 4.421203 61 1 0 2.065355 3.746450 3.425217 62 6 0 -3.415290 1.020651 0.163135 63 6 0 -3.394146 2.211545 -0.606303 64 6 0 -4.609563 2.743238 -1.063164 65 1 0 -4.595706 3.642123 -1.676965 66 6 0 -5.828629 2.150709 -0.741218 67 1 0 -6.760506 2.576503 -1.110500 68 6 0 -5.845315 1.025293 0.078165 69 1 0 -6.796476 0.578496 0.364193 70 6 0 -4.656376 0.449296 0.548388 71 6 0 -2.112622 2.955563 -0.979442 72 1 0 -1.281388 2.535382 -0.404472 73 6 0 -2.179047 4.451140 -0.609817 74 1 0 -2.933349 4.978260 -1.208868 75 1 0 -1.204341 4.918161 -0.798604 76 1 0 -2.430088 4.583857 0.449994 77 6 0 -1.775828 2.790780 -2.475000 78 1 0 -1.674821 1.733749 -2.747937 79 1 0 -0.828538 3.296552 -2.705975 80 1 0 -2.569677 3.231196 -3.094590 81 6 0 -4.783181 -0.743463 1.499143 82 1 0 -3.779203 -1.072837 1.782897 83 6 0 -1.837426 -1.697685 0.092934 84 6 0 -2.375764 -2.021774 -1.191207 85 6 0 -2.480433 -3.374977 -1.556530 86 1 0 -2.908123 -3.620811 -2.526819 87 6 0 -2.045012 -4.394763 -0.720028 88 1 0 -2.142933 -5.435658 -1.025041 89 6 0 -1.460455 -4.073329 0.504603 90 1 0 -1.099114 -4.869652 1.151637 91 6 0 -1.332202 -2.744831 0.921741 92 6 0 -2.825552 -1.005088 -2.241308 93 1 0 -2.633420 -0.002493 -1.858998 94 6 0 -4.334009 -1.096464 -2.544339 95 1 0 -4.593186 -2.096114 -2.919926 96 1 0 -4.599057 -0.361246 -3.315703 97 1 0 -4.933637 -0.887851 -1.656067 98 6 0 -2.029931 -1.161640 -3.555760 99 1 0 -0.950574 -1.089960 -3.378979 100 1 0 -2.322431 -0.368702 -4.257584 101 1 0 -2.238754 -2.128679 -4.032743 102 6 0 -0.713564 -2.489182 2.294838 103 1 0 -0.459648 -1.426930 2.365036 104 6 0 0.594616 -3.266161 2.530576 105 1 0 0.424248 -4.349927 2.578057 106 1 0 1.036057 -2.953540 3.485880 107 1 0 1.322427 -3.068346 1.735776 108 6 0 -1.743206 -2.788538 3.402846 109 1 0 -2.637558 -2.164794 3.281556 110 1 0 -1.309905 -2.586218 4.392163 111 1 0 -2.049995 -3.843060 3.366563 112 6 0 -5.479288 -1.956648 0.855450 113 1 0 -5.576385 -2.764654 1.593552 114 1 0 -4.900125 -2.334434 0.006316 115 1 0 -6.486563 -1.694896 0.502906 116 6 0 -5.497633 -0.319856 2.798911 117 1 0 -4.971357 0.515806 3.278242 118 1 0 -5.533724 -1.163174 3.502739 119 1 0 -6.528348 -0.001075 2.593467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769282 0.0470961 0.0403962 Leave Link 202 at Fri Oct 6 16:38:43 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11286.1664260321 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3479053119 Hartrees. Nuclear repulsion after empirical dispersion term = 11285.8185207202 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 16:38:43 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.71D-07 NDBF= 7492 NBFD= 7492 NRank= 7416 NBFDU= 7416 S*AI*S= 14.6185507839 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1579 1579 1579 1579 1579 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 16:46:17 2017, MaxMem= 2147483648 cpu: 3610.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 16:46:18 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25596118439 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Fri Oct 6 16:46:45 2017, MaxMem= 2147483648 cpu: 215.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8419.34719443281 DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8419.34719443281 IErMin= 1 ErrMin= 3.64D-02 ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D+01 BMatP= 1.57D+01 IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 GapD= 0.049 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.71D-03 MaxDP=3.97D-01 OVMax= 7.55D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.76D-04 CP: 9.94D-01 E= -8419.71494243761 Delta-E= -0.367748004799 Rises=F Damp=T DIIS: error= 2.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8419.71494243761 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D+00 BMatP= 1.57D+01 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01 Coeff-Com: -0.535D+00 0.154D+01 Coeff-En: 0.306D+00 0.694D+00 Coeff: -0.309D+00 0.131D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= -0.022 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=4.21D-01 DE=-3.68D-01 OVMax= 9.64D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-03 CP: 9.46D-01 3.77D-01 E= -8413.75026972944 Delta-E= 5.964672708164 Rises=F Damp=F DIIS: error= 2.65D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8419.71494243761 IErMin= 3 ErrMin= 2.65D-02 ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D+01 BMatP= 5.52D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 10 forward-backward iterations Coeff-En: 0.171D+00 0.756D+00 0.732D-01 Coeff: 0.171D+00 0.756D+00 0.732D-01 Gap= -0.032 Goal= None Shift= 0.000 Gap= -0.132 Goal= None Shift= 0.000 RMSDP=1.62D-03 MaxDP=3.10D-01 DE= 5.96D+00 OVMax= 8.69D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 8.18D-04 CP: 9.74D-01 1.06D+00 1.96D-01 E= -8420.56667835566 Delta-E= -6.816408626211 Rises=F Damp=F DIIS: error= 1.42D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8420.56667835566 IErMin= 4 ErrMin= 1.42D-02 ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 5.52D+00 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.344D+00-0.167D+00 0.171D-01 0.805D+00 Coeff-En: 0.268D+00 0.000D+00 0.209D-02 0.730D+00 Coeff: 0.334D+00-0.143D+00 0.150D-01 0.795D+00 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.70D-04 MaxDP=2.50D-01 DE=-6.82D+00 OVMax= 5.44D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 7.20D-04 CP: 9.90D-01 7.94D-01 2.04D-02 3.31D-01 E= -8420.16285117348 Delta-E= 0.403827182174 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -8420.56667835566 IErMin= 4 ErrMin= 1.42D-02 ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D+00 BMatP= 2.37D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.142D+00 0.000D+00 0.247D-02 0.583D+00 0.273D+00 Coeff: 0.142D+00 0.000D+00 0.247D-02 0.583D+00 0.273D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= -0.079 Goal= None Shift= 0.000 RMSDP=9.78D-04 MaxDP=3.34D-01 DE= 4.04D-01 OVMax= 9.68D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 4.19D-04 CP: 9.80D-01 3.79D-01 1.79D-01 5.00D-01 -8.68D-02 E= -8420.62098840624 Delta-E= -0.458137232756 Rises=F Damp=F DIIS: error= 9.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8420.62098840624 IErMin= 6 ErrMin= 9.64D-03 ErrMax= 9.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D+00 BMatP= 2.37D+00 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.64D-02 EnCoef did 3 forward-backward iterations Coeff-Com: 0.563D-01-0.213D-01-0.331D-02 0.361D+00 0.276D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.252D+00 0.302D+00 0.446D+00 Coeff: 0.508D-01-0.192D-01-0.299D-02 0.350D+00 0.279D+00 0.343D+00 Gap= 0.013 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=1.20D-01 DE=-4.58D-01 OVMax= 7.42D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 2.10D-04 CP: 9.83D-01 6.45D-01 1.09D-01 6.17D-01 1.92D-01 CP: 4.72D-02 E= -8421.18006989569 Delta-E= -0.559081489453 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.18006989569 IErMin= 7 ErrMin= 1.67D-03 ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-02 BMatP= 1.74D+00 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.403D-01 0.698D-01 0.556D-02 0.114D+00 0.104D+00 0.195D+00 Coeff-Com: 0.552D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.396D-01 0.686D-01 0.547D-02 0.112D+00 0.102D+00 0.192D+00 Coeff: 0.559D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=3.12D-02 DE=-5.59D-01 OVMax= 1.12D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 1.35D-04 CP: 9.83D-01 6.58D-01 1.22D-01 6.27D-01 2.03D-01 CP: 9.72D-02 7.52D-01 E= -8421.18075643680 Delta-E= -0.000686541112 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.18075643680 IErMin= 7 ErrMin= 1.67D-03 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-02 BMatP= 5.35D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.307D-01 0.442D-01-0.843D-03 0.177D-01 0.360D-02 0.537D-01 Coeff-Com: 0.475D+00 0.437D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.492D+00 0.508D+00 Coeff: -0.302D-01 0.435D-01-0.829D-03 0.174D-01 0.354D-02 0.528D-01 Coeff: 0.475D+00 0.439D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=2.16D-02 DE=-6.87D-04 OVMax= 1.12D-01 Cycle 9 Pass 0 IDiag 1: RMSU= 7.07D-05 CP: 9.83D-01 6.65D-01 1.18D-01 6.41D-01 1.85D-01 CP: 8.48D-02 8.52D-01 4.40D-01 E= -8421.19359143455 Delta-E= -0.012834997746 Rises=F Damp=F DIIS: error= 6.10D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.19359143455 IErMin= 9 ErrMin= 6.10D-04 ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 5.16D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: -0.199D-01 0.279D-01-0.109D-02 0.593D-02-0.209D-02 0.236D-01 Coeff-Com: 0.307D+00 0.335D+00 0.324D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.198D-01 0.277D-01-0.109D-02 0.590D-02-0.208D-02 0.234D-01 Coeff: 0.306D+00 0.333D+00 0.327D+00 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.20D-02 DE=-1.28D-02 OVMax= 7.85D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 3.29D-05 CP: 9.83D-01 6.66D-01 1.17D-01 6.35D-01 2.00D-01 CP: 9.20D-02 8.82D-01 6.14D-01 5.80D-01 E= -8421.19585538168 Delta-E= -0.002263947135 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.19585538168 IErMin=10 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: -0.115D-01 0.159D-01-0.745D-03 0.612D-03-0.214D-02 0.885D-02 Coeff-Com: 0.136D+00 0.163D+00 0.263D+00 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.180D+00 0.820D+00 Coeff: -0.115D-01 0.159D-01-0.743D-03 0.611D-03-0.213D-02 0.883D-02 Coeff: 0.136D+00 0.163D+00 0.262D+00 0.428D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=7.02D-03 DE=-2.26D-03 OVMax= 4.93D-02 Cycle 11 Pass 0 IDiag 1: RMSU= 1.90D-05 CP: 9.83D-01 6.68D-01 1.17D-01 6.39D-01 1.98D-01 CP: 8.75D-02 8.59D-01 5.87D-01 8.25D-01 5.64D-01 E= -8421.19608097938 Delta-E= -0.000225597694 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.19608097938 IErMin=11 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.569D-02 0.759D-02 0.135D-03-0.355D-02-0.933D-04-0.508D-03 Coeff-Com: -0.467D-02 0.115D-01 0.119D+00 0.429D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: -0.568D-02 0.757D-02 0.135D-03-0.354D-02-0.931D-04-0.507D-03 Coeff: -0.467D-02 0.115D-01 0.119D+00 0.429D+00 0.447D+00 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.70D-03 DE=-2.26D-04 OVMax= 2.83D-02 Cycle 12 Pass 0 IDiag 1: RMSU= 9.55D-06 CP: 9.83D-01 6.68D-01 1.18D-01 6.37D-01 2.00D-01 CP: 9.36D-02 8.84D-01 6.11D-01 7.62D-01 8.75D-01 CP: 5.62D-01 E= -8421.19628651721 Delta-E= -0.000205537828 Rises=F Damp=F DIIS: error= 9.73D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -8421.19628651721 IErMin=12 ErrMin= 9.73D-05 ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 7.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.301D-02-0.438D-04-0.269D-02 0.878D-03-0.209D-02 Coeff-Com: -0.323D-01-0.270D-01 0.363D-01 0.229D+00 0.364D+00 0.434D+00 Coeff: -0.232D-02 0.301D-02-0.438D-04-0.269D-02 0.878D-03-0.209D-02 Coeff: -0.323D-01-0.270D-01 0.363D-01 0.229D+00 0.364D+00 0.434D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.22D-03 DE=-2.06D-04 OVMax= 5.19D-03 Cycle 13 Pass 0 IDiag 1: RMSU= 4.20D-06 CP: 9.83D-01 6.69D-01 1.17D-01 6.37D-01 2.02D-01 CP: 9.35D-02 8.82D-01 6.16D-01 7.96D-01 8.80D-01 CP: 7.52D-01 8.45D-01 E= -8421.19633215027 Delta-E= -0.000045633067 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -8421.19633215027 IErMin=13 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.139D-02 0.123D-04-0.162D-02 0.929D-03-0.134D-02 Coeff-Com: -0.252D-01-0.262D-01-0.101D-01 0.370D-01 0.165D+00 0.348D+00 Coeff-Com: 0.514D+00 Coeff: -0.109D-02 0.139D-02 0.123D-04-0.162D-02 0.929D-03-0.134D-02 Coeff: -0.252D-01-0.262D-01-0.101D-01 0.370D-01 0.165D+00 0.348D+00 Coeff: 0.514D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.07D-04 DE=-4.56D-05 OVMax= 1.56D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 14 Pass 1 IDiag 1: E= -8421.19766799094 Delta-E= -0.001335840665 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19766799094 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.07D-04 DE=-1.34D-03 OVMax= 5.47D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -8421.19766350327 Delta-E= 0.000004487665 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.19766799094 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D+00 0.479D+00 Coeff: 0.521D+00 0.479D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.028 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=2.49D-03 DE= 4.49D-06 OVMax= 5.34D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 9.68D-01 E= -8421.19765973167 Delta-E= 0.000003771602 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.19766799094 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-01 0.510D+00 0.448D+00 Coeff: 0.419D-01 0.510D+00 0.448D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=1.26D-03 DE= 3.77D-06 OVMax= 4.16D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.00D+00 4.60D-01 E= -8421.19768008399 Delta-E= -0.000020352316 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19768008399 IErMin= 4 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-02 0.368D+00 0.346D+00 0.292D+00 Coeff: -0.582D-02 0.368D+00 0.346D+00 0.292D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=3.29D-04 DE=-2.04D-05 OVMax= 2.24D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 1.00D+00 1.00D+00 5.36D-01 4.17D-01 E= -8421.19768247022 Delta-E= -0.000002386230 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19768247022 IErMin= 5 ErrMin= 7.46D-06 ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 9.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-02 0.242D+00 0.229D+00 0.237D+00 0.300D+00 Coeff: -0.762D-02 0.242D+00 0.229D+00 0.237D+00 0.300D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=1.85D-04 DE=-2.39D-06 OVMax= 1.27D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.00D+00 5.00D-01 5.78D-01 4.48D-01 E= -8421.19768278984 Delta-E= -0.000000319622 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19768278984 IErMin= 6 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.862D-01 0.818D-01 0.105D+00 0.276D+00 0.456D+00 Coeff: -0.478D-02 0.862D-01 0.818D-01 0.105D+00 0.276D+00 0.456D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=6.22D-05 DE=-3.20D-07 OVMax= 4.73D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.01D+00 5.04D-01 5.25D-01 6.51D-01 CP: 6.20D-01 E= -8421.19768285800 Delta-E= -0.000000068161 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19768285800 IErMin= 7 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02-0.196D-01-0.150D-01-0.372D-02 0.124D+00 0.386D+00 Coeff-Com: 0.530D+00 Coeff: -0.154D-02-0.196D-01-0.150D-01-0.372D-02 0.124D+00 0.386D+00 Coeff: 0.530D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.81D-05 DE=-6.82D-08 OVMax= 1.64D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.01D+00 5.05D-01 5.46D-01 6.15D-01 CP: 8.40D-01 9.24D-01 E= -8421.19768287829 Delta-E= -0.000000020289 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.19768287829 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04-0.403D-01-0.343D-01-0.331D-01 0.240D-01 0.161D+00 Coeff-Com: 0.414D+00 0.509D+00 Coeff: -0.771D-04-0.403D-01-0.343D-01-0.331D-01 0.240D-01 0.161D+00 Coeff: 0.414D+00 0.509D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.05D-05 DE=-2.03D-08 OVMax= 5.60D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 5.69D-08 CP: 1.00D+00 1.01D+00 5.07D-01 5.46D-01 6.51D-01 CP: 8.68D-01 1.13D+00 8.11D-01 E= -8421.19768288463 Delta-E= -0.000000006337 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.19768288463 IErMin= 9 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-03-0.248D-01-0.225D-01-0.252D-01-0.315D-01-0.399D-01 Coeff-Com: 0.101D+00 0.392D+00 0.650D+00 Coeff: 0.629D-03-0.248D-01-0.225D-01-0.252D-01-0.315D-01-0.399D-01 Coeff: 0.101D+00 0.392D+00 0.650D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=9.03D-06 DE=-6.34D-09 OVMax= 4.70D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.01D+00 5.10D-01 5.52D-01 6.70D-01 CP: 8.74D-01 1.19D+00 1.09D+00 9.19D-01 E= -8421.19768288828 Delta-E= -0.000000003653 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.19768288828 IErMin=10 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.847D-02-0.905D-02-0.101D-01-0.322D-01-0.755D-01 Coeff-Com: -0.421D-01 0.151D+00 0.538D+00 0.488D+00 Coeff: 0.621D-03-0.847D-02-0.905D-02-0.101D-01-0.322D-01-0.755D-01 Coeff: -0.421D-01 0.151D+00 0.538D+00 0.488D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=4.82D-06 DE=-3.65D-09 OVMax= 2.37D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.01D+00 5.08D-01 5.55D-01 6.68D-01 CP: 8.99D-01 1.22D+00 1.12D+00 1.22D+00 8.35D-01 E= -8421.19768288901 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.19768288901 IErMin=11 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.617D-04-0.106D-02-0.115D-02-0.154D-01-0.426D-01 Coeff-Com: -0.496D-01 0.126D-01 0.226D+00 0.326D+00 0.545D+00 Coeff: 0.265D-03-0.617D-04-0.106D-02-0.115D-02-0.154D-01-0.426D-01 Coeff: -0.496D-01 0.126D-01 0.226D+00 0.326D+00 0.545D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.88D-06 DE=-7.28D-10 OVMax= 7.06D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 9.50D-09 CP: 1.00D+00 1.01D+00 5.08D-01 5.54D-01 6.68D-01 CP: 8.96D-01 1.23D+00 1.15D+00 1.26D+00 9.59D-01 CP: 9.36D-01 E= -8421.19768288805 Delta-E= 0.000000000960 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -8421.19768288901 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-04 0.247D-02 0.186D-02 0.187D-02-0.384D-02-0.137D-01 Coeff-Com: -0.268D-01-0.311D-01 0.279D-01 0.117D+00 0.439D+00 0.485D+00 Coeff: 0.266D-04 0.247D-02 0.186D-02 0.187D-02-0.384D-02-0.137D-01 Coeff: -0.268D-01-0.311D-01 0.279D-01 0.117D+00 0.439D+00 0.485D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.18D-06 DE= 9.60D-10 OVMax= 4.87D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 4.66D-09 CP: 1.00D+00 1.01D+00 5.08D-01 5.53D-01 6.67D-01 CP: 8.95D-01 1.23D+00 1.16D+00 1.29D+00 1.01D+00 CP: 1.10D+00 8.10D-01 E= -8421.19768288888 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -8421.19768288901 IErMin=13 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.175D-02 0.160D-02 0.165D-02 0.165D-02 0.338D-02 Coeff-Com: -0.440D-02-0.256D-01-0.491D-01-0.146D-01 0.159D+00 0.345D+00 Coeff-Com: 0.580D+00 Coeff: -0.550D-04 0.175D-02 0.160D-02 0.165D-02 0.165D-02 0.338D-02 Coeff: -0.440D-02-0.256D-01-0.491D-01-0.146D-01 0.159D+00 0.345D+00 Coeff: 0.580D+00 Gap= 0.048 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=6.57D-07 DE=-8.29D-10 OVMax= 1.50D-06 SCF Done: E(UB97D) = -8421.19768289 A.U. after 26 cycles NFock= 26 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0122 S= 1.0041 = 0.000000000000E+00 KE= 8.403788777800D+03 PE=-4.257870159285D+04 EE= 1.446789661144D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0122, after 2.0001 Leave Link 502 at Fri Oct 6 17:13:33 2017, MaxMem= 2147483648 cpu: 12835.8 (Enter /share/apps/Gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -423.98971-423.98810-396.91901 -53.28130 -53.27973 Alpha occ. eigenvalues -- -49.22947 -47.70722 -47.70706 -47.70619 -47.70570 Alpha occ. eigenvalues -- -47.70537 -47.70465 -43.88561 -43.88515 -43.88426 Alpha occ. eigenvalues -- -9.91937 -9.91723 -9.91512 -9.91500 -9.91031 Alpha occ. eigenvalues -- -9.91027 -9.91020 -9.90952 -9.90666 -9.90657 Alpha occ. eigenvalues -- -9.90565 -9.90471 -9.90456 -9.90362 -9.90231 Alpha occ. eigenvalues -- -9.90212 -9.90176 -9.90117 -9.90070 -9.90020 Alpha occ. eigenvalues -- -9.89987 -9.89821 -9.89563 -9.89551 -9.89410 Alpha occ. eigenvalues -- -9.89377 -9.89063 -9.89008 -9.88949 -9.88949 Alpha occ. eigenvalues -- -9.88910 -9.88872 -9.88788 -9.88781 -9.88779 Alpha occ. eigenvalues -- -9.88695 -9.88566 -9.88558 -9.88527 -9.88508 Alpha occ. eigenvalues -- -9.88430 -9.88419 -9.88360 -9.88274 -9.88247 Alpha occ. eigenvalues -- -9.88126 -9.87978 -9.87798 -6.75232 -6.75073 Alpha occ. eigenvalues -- -5.96933 -4.86280 -4.86189 -4.86142 -4.85998 Alpha occ. eigenvalues -- -4.85934 -4.85785 -4.19311 -4.19181 -4.18819 Alpha occ. eigenvalues -- -1.53295 -1.53268 -1.53128 -1.53115 -1.53106 Alpha occ. eigenvalues -- -1.52997 -1.52976 -1.52952 -1.52818 -1.52789 Alpha occ. eigenvalues -- -1.09518 -1.09464 -1.09184 -1.09080 -1.09028 Alpha occ. eigenvalues -- -0.78681 -0.78533 -0.78005 -0.77972 -0.73919 Alpha occ. eigenvalues -- -0.73861 -0.73743 -0.73721 -0.71442 -0.71426 Alpha occ. eigenvalues -- -0.71154 -0.71125 -0.67576 -0.67378 -0.66288 Alpha occ. eigenvalues -- -0.66255 -0.65361 -0.65335 -0.64990 -0.64936 Alpha occ. eigenvalues -- -0.61846 -0.61755 -0.61641 -0.61637 -0.61363 Alpha occ. eigenvalues -- -0.61275 -0.61155 -0.61019 -0.58316 -0.57201 Alpha occ. eigenvalues -- -0.56472 -0.56395 -0.56218 -0.56139 -0.54265 Alpha occ. eigenvalues -- -0.54239 -0.53293 -0.53128 -0.52355 -0.52202 Alpha occ. eigenvalues -- -0.50183 -0.49539 -0.48195 -0.48071 -0.47818 Alpha occ. eigenvalues -- -0.47705 -0.45153 -0.44694 -0.44148 -0.43519 Alpha occ. eigenvalues -- -0.43424 -0.43001 -0.42749 -0.42596 -0.40987 Alpha occ. eigenvalues -- -0.40171 -0.40053 -0.39600 -0.39492 -0.39356 Alpha occ. eigenvalues -- -0.39304 -0.39228 -0.39042 -0.38887 -0.38710 Alpha occ. eigenvalues -- -0.38552 -0.38301 -0.38026 -0.37610 -0.37468 Alpha occ. eigenvalues -- -0.37325 -0.36856 -0.36537 -0.36318 -0.36176 Alpha occ. eigenvalues -- -0.36137 -0.35984 -0.35819 -0.35393 -0.35209 Alpha occ. eigenvalues -- -0.34989 -0.34471 -0.34376 -0.34333 -0.34278 Alpha occ. eigenvalues -- -0.34178 -0.34060 -0.33823 -0.33754 -0.33637 Alpha occ. eigenvalues -- -0.33550 -0.33083 -0.32676 -0.32571 -0.32526 Alpha occ. eigenvalues -- -0.31907 -0.31578 -0.31534 -0.31269 -0.31232 Alpha occ. eigenvalues -- -0.31090 -0.30848 -0.30739 -0.30290 -0.30114 Alpha occ. eigenvalues -- -0.29973 -0.29931 -0.29899 -0.29746 -0.29634 Alpha occ. eigenvalues -- -0.29244 -0.29218 -0.29059 -0.28926 -0.28688 Alpha occ. eigenvalues -- -0.28594 -0.28370 -0.28322 -0.28160 -0.27505 Alpha occ. eigenvalues -- -0.27445 -0.27230 -0.27199 -0.27030 -0.26376 Alpha occ. eigenvalues -- -0.24358 -0.23747 -0.23300 -0.21982 -0.21276 Alpha occ. eigenvalues -- -0.20955 -0.20932 -0.20869 -0.20644 -0.20511 Alpha occ. eigenvalues -- -0.19379 -0.17784 -0.09426 Alpha virt. eigenvalues -- -0.04614 -0.04373 -0.04160 -0.03867 -0.03507 Alpha virt. eigenvalues -- -0.03293 -0.03143 -0.02717 -0.02357 -0.01220 Alpha virt. eigenvalues -- 0.00065 0.01091 0.01298 0.02204 0.02929 Alpha virt. eigenvalues -- 0.03412 0.03868 0.04056 0.04107 0.04338 Alpha virt. eigenvalues -- 0.04440 0.05152 0.05257 0.05783 0.06069 Alpha virt. eigenvalues -- 0.06280 0.06605 0.06899 0.06977 0.07304 Alpha virt. eigenvalues -- 0.07402 0.07483 0.07696 0.07840 0.07974 Alpha virt. eigenvalues -- 0.08291 0.08424 0.08785 0.08813 0.08952 Alpha virt. eigenvalues -- 0.09098 0.09400 0.09560 0.09676 0.09926 Alpha virt. eigenvalues -- 0.10042 0.10199 0.10258 0.10685 0.10963 Alpha virt. eigenvalues -- 0.11205 0.11287 0.11376 0.11668 0.11873 Alpha virt. eigenvalues -- 0.12107 0.12245 0.12505 0.12533 0.13011 Alpha virt. eigenvalues -- 0.13090 0.13182 0.13282 0.13422 0.13673 Alpha virt. eigenvalues -- 0.13766 0.14004 0.14049 0.14250 0.14393 Alpha virt. eigenvalues -- 0.14691 0.14707 0.14725 0.14953 0.15184 Alpha virt. eigenvalues -- 0.15280 0.15420 0.15733 0.15913 0.16326 Alpha virt. eigenvalues -- 0.16380 0.16623 0.16729 0.17089 0.17288 Alpha virt. eigenvalues -- 0.17340 0.17508 0.17761 0.18039 0.18112 Alpha virt. eigenvalues -- 0.18281 0.18455 0.18863 0.19332 0.19447 Alpha virt. eigenvalues -- 0.20006 0.20202 0.20425 0.20506 0.20746 Alpha virt. eigenvalues -- 0.20792 0.21127 0.21311 0.21528 0.21753 Alpha virt. eigenvalues -- 0.22074 0.22159 0.22516 0.22651 0.22840 Alpha virt. eigenvalues -- 0.22851 0.23068 0.23164 0.23312 0.23376 Alpha virt. eigenvalues -- 0.23738 0.23858 0.24157 0.24554 0.24712 Alpha virt. eigenvalues -- 0.24871 0.25293 0.25624 0.25660 0.26027 Alpha virt. eigenvalues -- 0.26208 0.26410 0.26474 0.26661 0.27085 Alpha virt. eigenvalues -- 0.27337 0.27525 0.27794 0.28044 0.28465 Alpha virt. eigenvalues -- 0.28572 0.28734 0.28887 0.29123 0.29354 Alpha virt. eigenvalues -- 0.29418 0.30169 0.30255 0.30300 0.30681 Alpha virt. eigenvalues -- 0.30773 0.30838 0.31166 0.31781 0.31928 Alpha virt. eigenvalues -- 0.32128 0.32432 0.32564 0.32726 0.32879 Alpha virt. eigenvalues -- 0.32983 0.33168 0.33580 0.33661 0.33905 Alpha virt. eigenvalues -- 0.34230 0.34378 0.34615 0.34968 0.35234 Alpha virt. eigenvalues -- 0.35567 0.35687 0.35892 0.36150 0.36355 Alpha virt. eigenvalues -- 0.36889 0.37313 0.37586 0.37932 0.38209 Alpha virt. eigenvalues -- 0.38426 0.38565 0.38737 0.38926 0.39008 Alpha virt. eigenvalues -- 0.39373 0.39665 0.39827 0.40110 0.40195 Alpha virt. eigenvalues -- 0.40366 0.40471 0.40582 0.40886 0.41183 Alpha virt. eigenvalues -- 0.41553 0.41700 0.41943 0.42010 0.42403 Alpha virt. eigenvalues -- 0.42444 0.42671 0.42770 0.42972 0.43137 Alpha virt. eigenvalues -- 0.43492 0.43600 0.43747 0.44063 0.44171 Alpha virt. eigenvalues -- 0.44359 0.44406 0.44796 0.45037 0.45233 Alpha virt. eigenvalues -- 0.45509 0.45545 0.45822 0.46072 0.46092 Alpha virt. eigenvalues -- 0.46398 0.46584 0.46665 0.46925 0.47243 Alpha virt. eigenvalues -- 0.47557 0.47838 0.47863 0.48131 0.48271 Alpha virt. eigenvalues -- 0.48666 0.48909 0.49072 0.49237 0.49618 Alpha virt. eigenvalues -- 0.49722 0.49866 0.50222 0.50424 0.50508 Alpha virt. eigenvalues -- 0.50742 0.51003 0.51255 0.51325 0.51360 Alpha virt. eigenvalues -- 0.51630 0.51867 0.51947 0.52080 0.52366 Alpha virt. eigenvalues -- 0.52488 0.52672 0.52696 0.52841 0.52900 Alpha virt. eigenvalues -- 0.53100 0.53291 0.53436 0.53625 0.53749 Alpha virt. eigenvalues -- 0.53922 0.54198 0.54204 0.54266 0.54513 Alpha virt. eigenvalues -- 0.54572 0.54991 0.55050 0.55228 0.55432 Alpha virt. eigenvalues -- 0.55621 0.55670 0.55797 0.56044 0.56180 Alpha virt. eigenvalues -- 0.56482 0.56708 0.56783 0.56917 0.56992 Alpha virt. eigenvalues -- 0.57312 0.57363 0.57671 0.57703 0.57916 Alpha virt. eigenvalues -- 0.58119 0.58321 0.58471 0.58563 0.58682 Alpha virt. eigenvalues -- 0.58762 0.59030 0.59164 0.59234 0.59486 Alpha virt. eigenvalues -- 0.59537 0.59724 0.60029 0.60108 0.60268 Alpha virt. eigenvalues -- 0.60428 0.60732 0.61083 0.61230 0.61398 Alpha virt. eigenvalues -- 0.61594 0.61674 0.61904 0.62021 0.62293 Alpha virt. eigenvalues -- 0.62487 0.62887 0.62985 0.63384 0.63672 Alpha virt. eigenvalues -- 0.63964 0.64163 0.64335 0.64729 0.64747 Alpha virt. eigenvalues -- 0.65206 0.65301 0.65409 0.65757 0.66191 Alpha virt. eigenvalues -- 0.66320 0.66670 0.66888 0.67175 0.67359 Alpha virt. eigenvalues -- 0.67706 0.67873 0.68299 0.68528 0.68810 Alpha virt. eigenvalues -- 0.68897 0.69280 0.69505 0.69805 0.70182 Alpha virt. eigenvalues -- 0.70267 0.70568 0.70875 0.71059 0.71287 Alpha virt. eigenvalues -- 0.71391 0.71529 0.71897 0.72150 0.72331 Alpha virt. eigenvalues -- 0.72603 0.72848 0.72875 0.72982 0.73166 Alpha virt. eigenvalues -- 0.73351 0.73636 0.73872 0.74180 0.74400 Alpha virt. eigenvalues -- 0.74908 0.74981 0.75317 0.75704 0.75910 Alpha virt. eigenvalues -- 0.76048 0.76407 0.76457 0.76881 0.76956 Alpha virt. eigenvalues -- 0.77249 0.77296 0.77839 0.77891 0.78125 Alpha virt. eigenvalues -- 0.78589 0.78651 0.78914 0.79226 0.79342 Alpha virt. eigenvalues -- 0.79507 0.79703 0.80235 0.80882 0.80906 Alpha virt. eigenvalues -- 0.81024 0.81181 0.81642 0.81658 0.82081 Alpha virt. eigenvalues -- 0.82142 0.82746 0.82839 0.83129 0.83429 Alpha virt. eigenvalues -- 0.83499 0.84127 0.84282 0.84647 0.84837 Alpha virt. eigenvalues -- 0.85158 0.85236 0.85473 0.86028 0.86533 Alpha virt. eigenvalues -- 0.86700 0.86819 0.87058 0.87463 0.87499 Alpha virt. eigenvalues -- 0.87976 0.88111 0.88634 0.88957 0.89392 Alpha virt. eigenvalues -- 0.89484 0.89899 0.90130 0.90525 0.90553 Alpha virt. eigenvalues -- 0.90924 0.91274 0.91531 0.91835 0.91975 Alpha virt. eigenvalues -- 0.92412 0.92723 0.93032 0.93209 0.93315 Alpha virt. eigenvalues -- 0.93713 0.93748 0.94012 0.94219 0.94847 Alpha virt. eigenvalues -- 0.95183 0.95310 0.95441 0.95976 0.96258 Alpha virt. eigenvalues -- 0.96448 0.96869 0.97057 0.97361 0.97658 Alpha virt. eigenvalues -- 0.98273 0.98333 0.98431 0.98464 0.99052 Alpha virt. eigenvalues -- 0.99224 0.99694 0.99830 0.99997 1.00266 Alpha virt. eigenvalues -- 1.00732 1.00985 1.01439 1.01465 1.01637 Alpha virt. eigenvalues -- 1.02018 1.02327 1.02361 1.02736 1.03107 Alpha virt. eigenvalues -- 1.03548 1.03744 1.03871 1.04104 1.04168 Alpha virt. eigenvalues -- 1.04608 1.05247 1.05506 1.05851 1.06017 Alpha virt. eigenvalues -- 1.06231 1.06452 1.06844 1.07286 1.07558 Alpha virt. eigenvalues -- 1.07940 1.08239 1.08530 1.08767 1.09007 Alpha virt. eigenvalues -- 1.09096 1.09369 1.09648 1.09897 1.10092 Alpha virt. eigenvalues -- 1.10306 1.10898 1.11073 1.11269 1.11515 Alpha virt. eigenvalues -- 1.12028 1.12133 1.12187 1.12354 1.12657 Alpha virt. eigenvalues -- 1.12935 1.13191 1.13394 1.13728 1.14006 Alpha virt. eigenvalues -- 1.14236 1.14344 1.14497 1.14794 1.15219 Alpha virt. eigenvalues -- 1.15362 1.15545 1.16020 1.16325 1.16531 Alpha virt. eigenvalues -- 1.16689 1.16946 1.17051 1.17355 1.17631 Alpha virt. eigenvalues -- 1.17851 1.18110 1.18178 1.18259 1.18897 Alpha virt. eigenvalues -- 1.19067 1.19290 1.19383 1.19765 1.19813 Alpha virt. eigenvalues -- 1.20120 1.20313 1.20384 1.20553 1.20811 Alpha virt. eigenvalues -- 1.21251 1.21334 1.21655 1.21892 1.22121 Alpha virt. eigenvalues -- 1.22308 1.22496 1.22744 1.23002 1.23397 Alpha virt. eigenvalues -- 1.23779 1.23932 1.24184 1.24582 1.24630 Alpha virt. eigenvalues -- 1.24901 1.25384 1.25571 1.25835 1.26003 Alpha virt. eigenvalues -- 1.26240 1.26454 1.26619 1.27020 1.27112 Alpha virt. eigenvalues -- 1.27634 1.28093 1.28359 1.28699 1.29004 Alpha virt. eigenvalues -- 1.29044 1.29344 1.29514 1.29674 1.30124 Alpha virt. eigenvalues -- 1.30513 1.30751 1.31125 1.31289 1.31524 Alpha virt. eigenvalues -- 1.31926 1.32118 1.32581 1.32813 1.33239 Alpha virt. eigenvalues -- 1.33367 1.33638 1.34081 1.34170 1.34476 Alpha virt. eigenvalues -- 1.34815 1.35021 1.35523 1.35830 1.35990 Alpha virt. eigenvalues -- 1.36438 1.36595 1.36871 1.37261 1.37420 Alpha virt. eigenvalues -- 1.37834 1.38370 1.38991 1.39097 1.39451 Alpha virt. eigenvalues -- 1.39624 1.40368 1.40690 1.40865 1.41075 Alpha virt. eigenvalues -- 1.41285 1.41666 1.41753 1.42338 1.42575 Alpha virt. eigenvalues -- 1.42678 1.42761 1.43220 1.43398 1.43646 Alpha virt. eigenvalues -- 1.44103 1.44474 1.44574 1.44745 1.45174 Alpha virt. eigenvalues -- 1.45431 1.45655 1.45951 1.46363 1.46526 Alpha virt. eigenvalues -- 1.47010 1.47260 1.47863 1.47967 1.48386 Alpha virt. eigenvalues -- 1.48570 1.48805 1.49219 1.49336 1.49775 Alpha virt. eigenvalues -- 1.49822 1.50165 1.50550 1.50970 1.51522 Alpha virt. eigenvalues -- 1.51997 1.52356 1.52499 1.52913 1.53062 Alpha virt. eigenvalues -- 1.53429 1.53792 1.54012 1.54096 1.54570 Alpha virt. eigenvalues -- 1.54911 1.55271 1.55650 1.55730 1.56226 Alpha virt. eigenvalues -- 1.57040 1.57458 1.57833 1.58134 1.58457 Alpha virt. eigenvalues -- 1.59048 1.59201 1.59611 1.59696 1.60447 Alpha virt. eigenvalues -- 1.61735 1.62351 1.63014 1.63196 1.63891 Alpha virt. eigenvalues -- 1.64088 1.64677 1.65042 1.65455 1.65840 Alpha virt. eigenvalues -- 1.66442 1.66697 1.67542 1.67839 1.68029 Alpha virt. eigenvalues -- 1.68308 1.68518 1.68816 1.69669 1.69965 Alpha virt. eigenvalues -- 1.70705 1.71308 1.71746 1.72199 1.72715 Alpha virt. eigenvalues -- 1.72924 1.74011 1.74738 1.74917 1.75215 Alpha virt. eigenvalues -- 1.75530 1.75893 1.76029 1.76813 1.76840 Alpha virt. eigenvalues -- 1.77295 1.77359 1.77808 1.77996 1.78208 Alpha virt. eigenvalues -- 1.78743 1.79333 1.79596 1.80021 1.80635 Alpha virt. eigenvalues -- 1.80781 1.81808 1.81960 1.82241 1.82403 Alpha virt. eigenvalues -- 1.83236 1.83594 1.83876 1.84119 1.84491 Alpha virt. eigenvalues -- 1.84866 1.85198 1.85293 1.85743 1.85840 Alpha virt. eigenvalues -- 1.86348 1.86754 1.87074 1.87304 1.87435 Alpha virt. eigenvalues -- 1.87553 1.87846 1.88467 1.88783 1.89118 Alpha virt. eigenvalues -- 1.89212 1.89775 1.90159 1.90312 1.90775 Alpha virt. eigenvalues -- 1.91439 1.91898 1.92058 1.92517 1.93032 Alpha virt. eigenvalues -- 1.93514 1.93950 1.94086 1.94546 1.95168 Alpha virt. eigenvalues -- 1.95322 1.95807 1.96301 1.96523 1.98040 Alpha virt. eigenvalues -- 1.99331 2.01885 2.02933 2.03557 2.04374 Alpha virt. eigenvalues -- 2.04700 2.05034 2.05374 2.05566 2.05796 Alpha virt. eigenvalues -- 2.06231 2.06769 2.06835 2.07149 2.07548 Alpha virt. eigenvalues -- 2.08117 2.08302 2.09454 2.09754 2.10417 Alpha virt. eigenvalues -- 2.10939 2.11593 2.11894 2.12110 2.12569 Alpha virt. eigenvalues -- 2.12768 2.13111 2.13227 2.13905 2.14477 Alpha virt. eigenvalues -- 2.15131 2.15239 2.15437 2.16106 2.16256 Alpha virt. eigenvalues -- 2.16563 2.16612 2.16791 2.17221 2.17562 Alpha virt. eigenvalues -- 2.17828 2.18101 2.18452 2.18594 2.19034 Alpha virt. eigenvalues -- 2.19583 2.19701 2.20205 2.20289 2.20496 Alpha virt. eigenvalues -- 2.20853 2.21197 2.21509 2.21835 2.21976 Alpha virt. eigenvalues -- 2.22474 2.22543 2.22834 2.23423 2.23958 Alpha virt. eigenvalues -- 2.23968 2.24931 2.25066 2.25892 2.26114 Alpha virt. eigenvalues -- 2.26297 2.26587 2.26870 2.27375 2.27457 Alpha virt. eigenvalues -- 2.27563 2.27945 2.28095 2.28389 2.28746 Alpha virt. eigenvalues -- 2.28930 2.29041 2.29449 2.29699 2.29815 Alpha virt. eigenvalues -- 2.30338 2.30587 2.30628 2.30887 2.31141 Alpha virt. eigenvalues -- 2.31576 2.31646 2.32141 2.32853 2.33320 Alpha virt. eigenvalues -- 2.33664 2.34569 2.34778 2.34990 2.35440 Alpha virt. eigenvalues -- 2.35749 2.36449 2.36881 2.37642 2.37951 Alpha virt. eigenvalues -- 2.39080 2.39204 2.39937 2.39999 2.41240 Alpha virt. eigenvalues -- 2.41531 2.41884 2.42387 2.43051 2.43557 Alpha virt. eigenvalues -- 2.43860 2.44067 2.44759 2.45330 2.46348 Alpha virt. eigenvalues -- 2.47317 2.47914 2.48981 2.49354 2.49760 Alpha virt. eigenvalues -- 2.50497 2.51196 2.52313 2.52582 2.52863 Alpha virt. eigenvalues -- 2.53485 2.53866 2.54074 2.54418 2.54860 Alpha virt. eigenvalues -- 2.55090 2.55346 2.55771 2.55984 2.56276 Alpha virt. eigenvalues -- 2.56555 2.57008 2.57388 2.57496 2.57928 Alpha virt. eigenvalues -- 2.58135 2.58398 2.58870 2.59194 2.59861 Alpha virt. eigenvalues -- 2.60364 2.60808 2.60918 2.61232 2.61386 Alpha virt. eigenvalues -- 2.62029 2.62454 2.62611 2.63005 2.63179 Alpha virt. eigenvalues -- 2.63537 2.64047 2.64491 2.64865 2.65054 Alpha virt. eigenvalues -- 2.65190 2.65660 2.65912 2.66248 2.66587 Alpha virt. eigenvalues -- 2.67306 2.67434 2.67902 2.68179 2.68487 Alpha virt. eigenvalues -- 2.69284 2.69557 2.70275 2.70523 2.71567 Alpha virt. eigenvalues -- 2.71931 2.72018 2.73877 2.74093 2.74232 Alpha virt. eigenvalues -- 2.75114 2.75460 2.76264 2.77011 2.77524 Alpha virt. eigenvalues -- 2.77696 2.77981 2.78741 2.78965 2.79197 Alpha virt. eigenvalues -- 2.79523 2.79806 2.80225 2.80708 2.80887 Alpha virt. eigenvalues -- 2.81420 2.81827 2.82871 2.83369 2.83589 Alpha virt. eigenvalues -- 2.84313 2.84753 2.85430 2.86306 2.86555 Alpha virt. eigenvalues -- 2.87007 2.87892 2.88004 2.89018 2.90145 Alpha virt. eigenvalues -- 2.90541 2.91154 2.92084 2.92468 2.93317 Alpha virt. eigenvalues -- 2.93454 2.93735 2.94088 2.95398 2.96049 Alpha virt. eigenvalues -- 2.96670 2.97327 2.97642 2.98244 2.98541 Alpha virt. eigenvalues -- 2.98911 2.99329 2.99859 3.00139 3.00613 Alpha virt. eigenvalues -- 3.01079 3.02112 3.02485 3.02858 3.03537 Alpha virt. eigenvalues -- 3.04234 3.05140 3.05267 3.05830 3.06421 Alpha virt. eigenvalues -- 3.07178 3.07719 3.08016 3.08703 3.08865 Alpha virt. eigenvalues -- 3.09053 3.09623 3.09676 3.10164 3.10411 Alpha virt. eigenvalues -- 3.10899 3.11507 3.11866 3.12243 3.12583 Alpha virt. eigenvalues -- 3.12856 3.13231 3.13739 3.14085 3.14454 Alpha virt. eigenvalues -- 3.15691 3.15830 3.16275 3.16288 3.16537 Alpha virt. eigenvalues -- 3.16919 3.16998 3.17272 3.17786 3.18011 Alpha virt. eigenvalues -- 3.18314 3.18559 3.18664 3.18793 3.19181 Alpha virt. eigenvalues -- 3.19797 3.20104 3.20571 3.20923 3.21078 Alpha virt. eigenvalues -- 3.21298 3.21554 3.21940 3.22072 3.22583 Alpha virt. eigenvalues -- 3.22777 3.23159 3.23542 3.23755 3.23759 Alpha virt. eigenvalues -- 3.24449 3.24521 3.24669 3.25105 3.25657 Alpha virt. eigenvalues -- 3.25917 3.26194 3.26376 3.26710 3.27040 Alpha virt. eigenvalues -- 3.27295 3.27548 3.27786 3.28711 3.28859 Alpha virt. eigenvalues -- 3.29497 3.29822 3.30758 3.30801 3.31450 Alpha virt. eigenvalues -- 3.31915 3.32420 3.32549 3.32901 3.33096 Alpha virt. eigenvalues -- 3.33589 3.34606 3.35154 3.36001 3.36388 Alpha virt. eigenvalues -- 3.36635 3.37411 3.37653 3.38025 3.38421 Alpha virt. eigenvalues -- 3.38612 3.38841 3.39141 3.39458 3.39639 Alpha virt. eigenvalues -- 3.39914 3.40407 3.40666 3.41061 3.41276 Alpha virt. eigenvalues -- 3.41512 3.41765 3.41954 3.42300 3.42640 Alpha virt. eigenvalues -- 3.42926 3.43104 3.43461 3.43687 3.43774 Alpha virt. eigenvalues -- 3.43829 3.44308 3.44628 3.44687 3.44907 Alpha virt. eigenvalues -- 3.44979 3.45309 3.45415 3.45622 3.46131 Alpha virt. eigenvalues -- 3.46179 3.46589 3.46819 3.46917 3.47152 Alpha virt. eigenvalues -- 3.47514 3.47590 3.47851 3.48189 3.48677 Alpha virt. eigenvalues -- 3.48775 3.48827 3.49373 3.49575 3.49744 Alpha virt. eigenvalues -- 3.49989 3.50555 3.50905 3.51013 3.51099 Alpha virt. eigenvalues -- 3.51392 3.51487 3.51696 3.51924 3.52590 Alpha virt. eigenvalues -- 3.52909 3.52939 3.53163 3.53427 3.53573 Alpha virt. eigenvalues -- 3.54305 3.54412 3.54831 3.55062 3.55218 Alpha virt. eigenvalues -- 3.55538 3.55699 3.56051 3.56450 3.56581 Alpha virt. eigenvalues -- 3.56919 3.57294 3.57530 3.57643 3.57849 Alpha virt. eigenvalues -- 3.58080 3.58519 3.58876 3.59166 3.59432 Alpha virt. eigenvalues -- 3.59913 3.60117 3.60199 3.60432 3.60878 Alpha virt. eigenvalues -- 3.61506 3.61803 3.62052 3.62147 3.62381 Alpha virt. eigenvalues -- 3.62577 3.62612 3.63193 3.63596 3.63889 Alpha virt. eigenvalues -- 3.64234 3.64303 3.64541 3.64875 3.65069 Alpha virt. eigenvalues -- 3.65458 3.65637 3.65835 3.66240 3.66438 Alpha virt. eigenvalues -- 3.66660 3.67002 3.67254 3.67529 3.67606 Alpha virt. eigenvalues -- 3.68012 3.68601 3.68889 3.69148 3.69513 Alpha virt. eigenvalues -- 3.69766 3.70215 3.70294 3.70529 3.70597 Alpha virt. eigenvalues -- 3.71105 3.71391 3.71718 3.71866 3.72224 Alpha virt. eigenvalues -- 3.72419 3.72728 3.73070 3.73660 3.73797 Alpha virt. eigenvalues -- 3.74521 3.74839 3.75806 3.76341 3.77128 Alpha virt. eigenvalues -- 3.77429 3.77943 3.78589 3.79057 3.79198 Alpha virt. eigenvalues -- 3.79854 3.80193 3.80708 3.81364 3.82098 Alpha virt. eigenvalues -- 3.82402 3.82661 3.83287 3.83914 3.83946 Alpha virt. eigenvalues -- 3.84174 3.84714 3.85210 3.85435 3.86119 Alpha virt. eigenvalues -- 3.86398 3.86498 3.87476 3.87796 3.88185 Alpha virt. eigenvalues -- 3.88506 3.89150 3.89333 3.90052 3.90508 Alpha virt. eigenvalues -- 3.91024 3.91516 3.91696 3.91949 3.92913 Alpha virt. eigenvalues -- 3.94656 3.96430 3.97054 3.98432 3.98875 Alpha virt. eigenvalues -- 4.00071 4.00723 4.01206 4.01772 4.02363 Alpha virt. eigenvalues -- 4.02614 4.03124 4.03679 4.03765 4.04359 Alpha virt. eigenvalues -- 4.04817 4.04894 4.05657 4.06464 4.07055 Alpha virt. eigenvalues -- 4.07658 4.08019 4.09122 4.11920 4.11985 Alpha virt. eigenvalues -- 4.12238 4.12263 4.12438 4.12560 4.12778 Alpha virt. eigenvalues -- 4.12862 4.13129 4.13351 4.13752 4.14095 Alpha virt. eigenvalues -- 4.14393 4.14559 4.14965 4.15190 4.15604 Alpha virt. eigenvalues -- 4.15713 4.16129 4.16517 4.16721 4.17239 Alpha virt. eigenvalues -- 4.17693 4.18156 4.18416 4.18830 4.19170 Alpha virt. eigenvalues -- 4.19482 4.19958 4.20376 4.20720 4.21403 Alpha virt. eigenvalues -- 4.23097 4.23306 4.23700 4.24469 4.24952 Alpha virt. eigenvalues -- 4.25059 4.25532 4.26133 4.26367 4.27608 Alpha virt. eigenvalues -- 4.28365 4.29447 4.29930 4.32761 4.33669 Alpha virt. eigenvalues -- 4.34957 4.35762 4.36502 4.37534 4.38064 Alpha virt. eigenvalues -- 4.38223 4.39350 4.39620 4.39992 4.40329 Alpha virt. eigenvalues -- 4.40587 4.40810 4.40987 4.41409 4.42183 Alpha virt. eigenvalues -- 4.42792 4.42859 4.47842 4.48138 4.48696 Alpha virt. eigenvalues -- 4.50213 4.52249 4.52914 4.53620 4.54049 Alpha virt. eigenvalues -- 4.58582 4.58760 4.59159 4.59968 4.72666 Alpha virt. eigenvalues -- 4.72915 4.73467 4.73652 4.77693 4.80384 Alpha virt. eigenvalues -- 4.80574 4.80975 4.81513 4.82130 5.06584 Alpha virt. eigenvalues -- 5.16021 5.16410 5.16899 5.17465 5.98995 Alpha virt. eigenvalues -- 6.23853 6.26289 6.38319 6.43216 6.45871 Alpha virt. eigenvalues -- 6.51800 6.78820 6.86373 23.49278 23.50700 Alpha virt. eigenvalues -- 23.53016 23.54444 23.70327 23.70512 23.70919 Alpha virt. eigenvalues -- 23.71388 23.71631 23.72168 23.72879 23.73929 Alpha virt. eigenvalues -- 23.84173 23.85160 23.85659 23.85924 23.86185 Alpha virt. eigenvalues -- 23.86301 23.86367 23.86700 23.86905 23.87311 Alpha virt. eigenvalues -- 23.87630 23.88032 23.88886 23.89216 23.89462 Alpha virt. eigenvalues -- 23.90070 23.91510 23.91671 23.92094 23.92327 Alpha virt. eigenvalues -- 23.92620 23.92950 23.93788 23.94207 23.96101 Alpha virt. eigenvalues -- 23.96609 23.97176 23.97481 23.99556 24.00555 Alpha virt. eigenvalues -- 24.01214 24.01465 24.04086 24.04723 24.05286 Alpha virt. eigenvalues -- 24.05810 44.01003 47.84943 47.89812 223.75333 Alpha virt. eigenvalues -- 223.76658 223.99384 242.38001 242.39786 242.51882 Alpha virt. eigenvalues -- 242.54074 242.57477 242.63236 843.10084 900.65956 Alpha virt. eigenvalues -- 900.71905 Beta occ. eigenvalues -- -423.98920-423.98763-396.91745 -53.28108 -53.27952 Beta occ. eigenvalues -- -49.22901 -47.70692 -47.70636 -47.70581 -47.70542 Beta occ. eigenvalues -- -47.70473 -47.70430 -43.88438 -43.88420 -43.88271 Beta occ. eigenvalues -- -9.91961 -9.91742 -9.91512 -9.91499 -9.91028 Beta occ. eigenvalues -- -9.91023 -9.91013 -9.90945 -9.90662 -9.90657 Beta occ. eigenvalues -- -9.90538 -9.90456 -9.90437 -9.90363 -9.90208 Beta occ. eigenvalues -- -9.90193 -9.90130 -9.90112 -9.90072 -9.90022 Beta occ. eigenvalues -- -9.89981 -9.89816 -9.89563 -9.89553 -9.89410 Beta occ. eigenvalues -- -9.89379 -9.89045 -9.89008 -9.88963 -9.88953 Beta occ. eigenvalues -- -9.88908 -9.88844 -9.88786 -9.88780 -9.88779 Beta occ. eigenvalues -- -9.88692 -9.88564 -9.88556 -9.88523 -9.88500 Beta occ. eigenvalues -- -9.88422 -9.88414 -9.88354 -9.88273 -9.88246 Beta occ. eigenvalues -- -9.88126 -9.87974 -9.87796 -6.75206 -6.75049 Beta occ. eigenvalues -- -5.96897 -4.86262 -4.86125 -4.86125 -4.85939 Beta occ. eigenvalues -- -4.85907 -4.85760 -4.19253 -4.19157 -4.18716 Beta occ. eigenvalues -- -1.53204 -1.53179 -1.53064 -1.53051 -1.53021 Beta occ. eigenvalues -- -1.52931 -1.52888 -1.52861 -1.52718 -1.52699 Beta occ. eigenvalues -- -1.09329 -1.09258 -1.08841 -1.08810 -1.08703 Beta occ. eigenvalues -- -0.78623 -0.78477 -0.77866 -0.77813 -0.73886 Beta occ. eigenvalues -- -0.73834 -0.73646 -0.73620 -0.71403 -0.71394 Beta occ. eigenvalues -- -0.71085 -0.71045 -0.67425 -0.67259 -0.66187 Beta occ. eigenvalues -- -0.66160 -0.65341 -0.65316 -0.64897 -0.64818 Beta occ. eigenvalues -- -0.61830 -0.61738 -0.61629 -0.61620 -0.61336 Beta occ. eigenvalues -- -0.61256 -0.61129 -0.60992 -0.57665 -0.56802 Beta occ. eigenvalues -- -0.56422 -0.56371 -0.56160 -0.56078 -0.54192 Beta occ. eigenvalues -- -0.54175 -0.53221 -0.53069 -0.52270 -0.52110 Beta occ. eigenvalues -- -0.49798 -0.49234 -0.48152 -0.48037 -0.47736 Beta occ. eigenvalues -- -0.47631 -0.44858 -0.44652 -0.43788 -0.43316 Beta occ. eigenvalues -- -0.43281 -0.42901 -0.42672 -0.42543 -0.40311 Beta occ. eigenvalues -- -0.40059 -0.39933 -0.39527 -0.39345 -0.39279 Beta occ. eigenvalues -- -0.39192 -0.39082 -0.38998 -0.38848 -0.38644 Beta occ. eigenvalues -- -0.38422 -0.38197 -0.37909 -0.37552 -0.37419 Beta occ. eigenvalues -- -0.37243 -0.36780 -0.36449 -0.36256 -0.36098 Beta occ. eigenvalues -- -0.36055 -0.35937 -0.35720 -0.35343 -0.35104 Beta occ. eigenvalues -- -0.34684 -0.34418 -0.34290 -0.34232 -0.34173 Beta occ. eigenvalues -- -0.34142 -0.34029 -0.33774 -0.33729 -0.33601 Beta occ. eigenvalues -- -0.33525 -0.33063 -0.32647 -0.32547 -0.32499 Beta occ. eigenvalues -- -0.31763 -0.31519 -0.31425 -0.31166 -0.31072 Beta occ. eigenvalues -- -0.30995 -0.30760 -0.30616 -0.30253 -0.30069 Beta occ. eigenvalues -- -0.29951 -0.29875 -0.29838 -0.29691 -0.29584 Beta occ. eigenvalues -- -0.29187 -0.29146 -0.29003 -0.28820 -0.28607 Beta occ. eigenvalues -- -0.28502 -0.28295 -0.28266 -0.28030 -0.27475 Beta occ. eigenvalues -- -0.27409 -0.27171 -0.27151 -0.26733 -0.25948 Beta occ. eigenvalues -- -0.23882 -0.23364 -0.22727 -0.21298 -0.20876 Beta occ. eigenvalues -- -0.20870 -0.20797 -0.20583 -0.20301 -0.20256 Beta occ. eigenvalues -- -0.17974 Beta virt. eigenvalues -- -0.15227 -0.06119 -0.04336 -0.03903 -0.03829 Beta virt. eigenvalues -- -0.03448 -0.03051 -0.03039 -0.02679 -0.01718 Beta virt. eigenvalues -- -0.01176 0.00148 0.00586 0.01409 0.01569 Beta virt. eigenvalues -- 0.02234 0.03006 0.03453 0.03874 0.04178 Beta virt. eigenvalues -- 0.04347 0.04440 0.04645 0.05195 0.05330 Beta virt. eigenvalues -- 0.05784 0.06163 0.06486 0.06657 0.06929 Beta virt. eigenvalues -- 0.07038 0.07372 0.07435 0.07533 0.07721 Beta virt. eigenvalues -- 0.07865 0.08014 0.08341 0.08519 0.08820 Beta virt. eigenvalues -- 0.08909 0.08990 0.09215 0.09519 0.09617 Beta virt. eigenvalues -- 0.09745 0.10083 0.10202 0.10322 0.10376 Beta virt. eigenvalues -- 0.10760 0.11007 0.11258 0.11377 0.11450 Beta virt. eigenvalues -- 0.11707 0.11907 0.12130 0.12305 0.12568 Beta virt. eigenvalues -- 0.12673 0.13037 0.13185 0.13243 0.13372 Beta virt. eigenvalues -- 0.13602 0.13724 0.13839 0.14087 0.14143 Beta virt. eigenvalues -- 0.14286 0.14437 0.14719 0.14770 0.14800 Beta virt. eigenvalues -- 0.15161 0.15350 0.15424 0.15504 0.15820 Beta virt. eigenvalues -- 0.15961 0.16371 0.16499 0.16695 0.16816 Beta virt. eigenvalues -- 0.17155 0.17389 0.17435 0.17645 0.17974 Beta virt. eigenvalues -- 0.18145 0.18208 0.18379 0.18581 0.18938 Beta virt. eigenvalues -- 0.19459 0.19589 0.20090 0.20344 0.20571 Beta virt. eigenvalues -- 0.20740 0.20857 0.20951 0.21226 0.21391 Beta virt. eigenvalues -- 0.21646 0.21842 0.22208 0.22283 0.22647 Beta virt. eigenvalues -- 0.22738 0.22903 0.22951 0.23202 0.23311 Beta virt. eigenvalues -- 0.23401 0.23515 0.23783 0.24051 0.24314 Beta virt. eigenvalues -- 0.24707 0.24777 0.24989 0.25391 0.25725 Beta virt. eigenvalues -- 0.25825 0.26248 0.26398 0.26487 0.26629 Beta virt. eigenvalues -- 0.26755 0.27183 0.27423 0.27723 0.27869 Beta virt. eigenvalues -- 0.28214 0.28660 0.28764 0.28896 0.28979 Beta virt. eigenvalues -- 0.29350 0.29420 0.29628 0.30289 0.30416 Beta virt. eigenvalues -- 0.30558 0.30827 0.30975 0.31288 0.31371 Beta virt. eigenvalues -- 0.31925 0.32032 0.32412 0.32595 0.32762 Beta virt. eigenvalues -- 0.32887 0.33047 0.33094 0.33458 0.33772 Beta virt. eigenvalues -- 0.33961 0.33983 0.34421 0.34599 0.34815 Beta virt. eigenvalues -- 0.35082 0.35484 0.35777 0.36021 0.36068 Beta virt. eigenvalues -- 0.36296 0.36506 0.36999 0.37490 0.37822 Beta virt. eigenvalues -- 0.38038 0.38276 0.38583 0.38626 0.38897 Beta virt. eigenvalues -- 0.39182 0.39184 0.39520 0.39760 0.39990 Beta virt. eigenvalues -- 0.40221 0.40372 0.40498 0.40622 0.40714 Beta virt. eigenvalues -- 0.41028 0.41347 0.41687 0.41886 0.42061 Beta virt. eigenvalues -- 0.42324 0.42518 0.42697 0.42773 0.43028 Beta virt. eigenvalues -- 0.43172 0.43270 0.43632 0.43706 0.43816 Beta virt. eigenvalues -- 0.44152 0.44352 0.44498 0.44539 0.44948 Beta virt. eigenvalues -- 0.45161 0.45446 0.45618 0.45738 0.45923 Beta virt. eigenvalues -- 0.46201 0.46242 0.46596 0.46795 0.46852 Beta virt. eigenvalues -- 0.47152 0.47455 0.47696 0.47948 0.48064 Beta virt. eigenvalues -- 0.48356 0.48398 0.48822 0.49059 0.49121 Beta virt. eigenvalues -- 0.49344 0.49708 0.49800 0.50001 0.50335 Beta virt. eigenvalues -- 0.50503 0.50595 0.50878 0.51093 0.51343 Beta virt. eigenvalues -- 0.51441 0.51505 0.51738 0.51992 0.52040 Beta virt. eigenvalues -- 0.52162 0.52519 0.52589 0.52746 0.52780 Beta virt. eigenvalues -- 0.52951 0.52982 0.53177 0.53378 0.53549 Beta virt. eigenvalues -- 0.53753 0.53830 0.54000 0.54235 0.54301 Beta virt. eigenvalues -- 0.54397 0.54586 0.54650 0.55128 0.55142 Beta virt. eigenvalues -- 0.55310 0.55569 0.55717 0.55776 0.55871 Beta virt. eigenvalues -- 0.56139 0.56316 0.56584 0.56812 0.56881 Beta virt. eigenvalues -- 0.56979 0.57058 0.57396 0.57436 0.57752 Beta virt. eigenvalues -- 0.57798 0.58081 0.58202 0.58376 0.58525 Beta virt. eigenvalues -- 0.58633 0.58730 0.58890 0.59110 0.59270 Beta virt. eigenvalues -- 0.59319 0.59577 0.59618 0.59824 0.60130 Beta virt. eigenvalues -- 0.60165 0.60337 0.60560 0.60848 0.61280 Beta virt. eigenvalues -- 0.61404 0.61505 0.61753 0.61843 0.62038 Beta virt. eigenvalues -- 0.62208 0.62493 0.62631 0.63113 0.63167 Beta virt. eigenvalues -- 0.63553 0.63831 0.64046 0.64304 0.64460 Beta virt. eigenvalues -- 0.64838 0.64931 0.65372 0.65486 0.65530 Beta virt. eigenvalues -- 0.65889 0.66297 0.66449 0.66872 0.67017 Beta virt. eigenvalues -- 0.67481 0.67558 0.67928 0.68050 0.68427 Beta virt. eigenvalues -- 0.68680 0.69030 0.69093 0.69455 0.69636 Beta virt. eigenvalues -- 0.69884 0.70296 0.70427 0.70664 0.70970 Beta virt. eigenvalues -- 0.71230 0.71380 0.71467 0.71698 0.72043 Beta virt. eigenvalues -- 0.72306 0.72512 0.72690 0.73010 0.73090 Beta virt. eigenvalues -- 0.73139 0.73363 0.73509 0.73797 0.74034 Beta virt. eigenvalues -- 0.74322 0.74531 0.74979 0.75075 0.75472 Beta virt. eigenvalues -- 0.75806 0.76147 0.76277 0.76543 0.76572 Beta virt. eigenvalues -- 0.76982 0.77103 0.77385 0.77431 0.77935 Beta virt. eigenvalues -- 0.77978 0.78312 0.78707 0.78854 0.79035 Beta virt. eigenvalues -- 0.79417 0.79543 0.79692 0.79799 0.80487 Beta virt. eigenvalues -- 0.80975 0.81071 0.81193 0.81395 0.81759 Beta virt. eigenvalues -- 0.81852 0.82192 0.82312 0.82890 0.82947 Beta virt. eigenvalues -- 0.83262 0.83588 0.83662 0.84242 0.84386 Beta virt. eigenvalues -- 0.84766 0.84943 0.85313 0.85388 0.85568 Beta virt. eigenvalues -- 0.86176 0.86646 0.86850 0.86993 0.87200 Beta virt. eigenvalues -- 0.87594 0.87698 0.88126 0.88297 0.88872 Beta virt. eigenvalues -- 0.89087 0.89477 0.89704 0.90096 0.90221 Beta virt. eigenvalues -- 0.90640 0.90695 0.91115 0.91448 0.91732 Beta virt. eigenvalues -- 0.91941 0.92170 0.92551 0.92823 0.93165 Beta virt. eigenvalues -- 0.93361 0.93510 0.93886 0.93930 0.94165 Beta virt. eigenvalues -- 0.94389 0.94973 0.95337 0.95486 0.95609 Beta virt. eigenvalues -- 0.96127 0.96508 0.96664 0.97052 0.97209 Beta virt. eigenvalues -- 0.97550 0.97868 0.98392 0.98483 0.98534 Beta virt. eigenvalues -- 0.98592 0.99186 0.99378 0.99892 0.99941 Beta virt. eigenvalues -- 1.00159 1.00392 1.00813 1.01193 1.01549 Beta virt. eigenvalues -- 1.01654 1.01795 1.02204 1.02434 1.02561 Beta virt. eigenvalues -- 1.02849 1.03208 1.03719 1.03864 1.04039 Beta virt. eigenvalues -- 1.04225 1.04242 1.04729 1.05360 1.05694 Beta virt. eigenvalues -- 1.05979 1.06179 1.06357 1.06634 1.07019 Beta virt. eigenvalues -- 1.07432 1.07698 1.08066 1.08409 1.08631 Beta virt. eigenvalues -- 1.08938 1.09133 1.09244 1.09498 1.09746 Beta virt. eigenvalues -- 1.10005 1.10272 1.10478 1.11101 1.11241 Beta virt. eigenvalues -- 1.11373 1.11703 1.12208 1.12300 1.12370 Beta virt. eigenvalues -- 1.12496 1.12805 1.13091 1.13347 1.13535 Beta virt. eigenvalues -- 1.14046 1.14152 1.14370 1.14459 1.14667 Beta virt. eigenvalues -- 1.14954 1.15335 1.15504 1.15668 1.16190 Beta virt. eigenvalues -- 1.16419 1.16673 1.16814 1.17080 1.17334 Beta virt. eigenvalues -- 1.17551 1.17787 1.17990 1.18294 1.18350 Beta virt. eigenvalues -- 1.18454 1.19034 1.19193 1.19471 1.19592 Beta virt. eigenvalues -- 1.19841 1.19988 1.20288 1.20483 1.20507 Beta virt. eigenvalues -- 1.20686 1.20922 1.21426 1.21522 1.21902 Beta virt. eigenvalues -- 1.22076 1.22252 1.22464 1.22649 1.22899 Beta virt. eigenvalues -- 1.23145 1.23595 1.23897 1.24109 1.24415 Beta virt. eigenvalues -- 1.24741 1.24877 1.25102 1.25587 1.25690 Beta virt. eigenvalues -- 1.26045 1.26227 1.26400 1.26639 1.26812 Beta virt. eigenvalues -- 1.27130 1.27344 1.27785 1.28273 1.28494 Beta virt. eigenvalues -- 1.28836 1.29169 1.29219 1.29535 1.29701 Beta virt. eigenvalues -- 1.29911 1.30241 1.30786 1.30947 1.31258 Beta virt. eigenvalues -- 1.31419 1.31852 1.32095 1.32249 1.32830 Beta virt. eigenvalues -- 1.33084 1.33437 1.33782 1.33839 1.34255 Beta virt. eigenvalues -- 1.34347 1.34883 1.35046 1.35344 1.35614 Beta virt. eigenvalues -- 1.35986 1.36195 1.36620 1.36995 1.37160 Beta virt. eigenvalues -- 1.37530 1.37745 1.37991 1.38507 1.39200 Beta virt. eigenvalues -- 1.39365 1.39649 1.39732 1.40521 1.40860 Beta virt. eigenvalues -- 1.41056 1.41214 1.41547 1.41879 1.41932 Beta virt. eigenvalues -- 1.42421 1.42735 1.42909 1.42987 1.43372 Beta virt. eigenvalues -- 1.43665 1.43863 1.44258 1.44697 1.44785 Beta virt. eigenvalues -- 1.44863 1.45492 1.45633 1.45797 1.46199 Beta virt. eigenvalues -- 1.46591 1.46808 1.47206 1.47577 1.48046 Beta virt. eigenvalues -- 1.48148 1.48620 1.48769 1.49130 1.49336 Beta virt. eigenvalues -- 1.49607 1.49951 1.49991 1.50320 1.50745 Beta virt. eigenvalues -- 1.51301 1.51678 1.52174 1.52501 1.52654 Beta virt. eigenvalues -- 1.53154 1.53258 1.53738 1.53947 1.54235 Beta virt. eigenvalues -- 1.54426 1.54758 1.55063 1.55485 1.55925 Beta virt. eigenvalues -- 1.55983 1.56529 1.57233 1.57649 1.57998 Beta virt. eigenvalues -- 1.58320 1.58632 1.59164 1.59447 1.59745 Beta virt. eigenvalues -- 1.59828 1.60647 1.62021 1.62485 1.63351 Beta virt. eigenvalues -- 1.63552 1.64105 1.64313 1.64884 1.65293 Beta virt. eigenvalues -- 1.65691 1.66053 1.66564 1.66920 1.67640 Beta virt. eigenvalues -- 1.67934 1.68235 1.68433 1.68645 1.69083 Beta virt. eigenvalues -- 1.69894 1.70164 1.70825 1.71457 1.71888 Beta virt. eigenvalues -- 1.72336 1.72820 1.73043 1.74095 1.74948 Beta virt. eigenvalues -- 1.75022 1.75332 1.75601 1.76058 1.76168 Beta virt. eigenvalues -- 1.76911 1.76925 1.77350 1.77430 1.77875 Beta virt. eigenvalues -- 1.78091 1.78274 1.78800 1.79507 1.79731 Beta virt. eigenvalues -- 1.80172 1.80815 1.80878 1.81943 1.82075 Beta virt. eigenvalues -- 1.82361 1.82507 1.83327 1.83696 1.83949 Beta virt. eigenvalues -- 1.84177 1.84550 1.84974 1.85332 1.85361 Beta virt. eigenvalues -- 1.85857 1.85905 1.86426 1.86880 1.87208 Beta virt. eigenvalues -- 1.87381 1.87532 1.87656 1.88024 1.88572 Beta virt. eigenvalues -- 1.88880 1.89241 1.89284 1.89868 1.90309 Beta virt. eigenvalues -- 1.90569 1.90961 1.91539 1.92012 1.92149 Beta virt. eigenvalues -- 1.92721 1.93184 1.93633 1.94026 1.94167 Beta virt. eigenvalues -- 1.94643 1.95338 1.95400 1.95938 1.96348 Beta virt. eigenvalues -- 1.96676 1.98263 1.99541 2.01937 2.03059 Beta virt. eigenvalues -- 2.03613 2.04423 2.04774 2.05133 2.05398 Beta virt. eigenvalues -- 2.05647 2.05886 2.06286 2.06869 2.06988 Beta virt. eigenvalues -- 2.07246 2.07660 2.08255 2.08376 2.09506 Beta virt. eigenvalues -- 2.09807 2.10569 2.11009 2.11659 2.11947 Beta virt. eigenvalues -- 2.12180 2.12626 2.12823 2.13157 2.13283 Beta virt. eigenvalues -- 2.13952 2.14519 2.15151 2.15278 2.15465 Beta virt. eigenvalues -- 2.16154 2.16294 2.16610 2.16649 2.16826 Beta virt. eigenvalues -- 2.17253 2.17597 2.17879 2.18146 2.18504 Beta virt. eigenvalues -- 2.18632 2.19084 2.19612 2.19747 2.20264 Beta virt. eigenvalues -- 2.20326 2.20555 2.20902 2.21229 2.21558 Beta virt. eigenvalues -- 2.21915 2.22060 2.22532 2.22590 2.22890 Beta virt. eigenvalues -- 2.23452 2.24004 2.24022 2.24958 2.25087 Beta virt. eigenvalues -- 2.25912 2.26142 2.26325 2.26609 2.26893 Beta virt. eigenvalues -- 2.27406 2.27480 2.27597 2.27965 2.28116 Beta virt. eigenvalues -- 2.28411 2.28773 2.28952 2.29061 2.29483 Beta virt. eigenvalues -- 2.29725 2.29853 2.30378 2.30629 2.30665 Beta virt. eigenvalues -- 2.30922 2.31182 2.31613 2.31689 2.32181 Beta virt. eigenvalues -- 2.32877 2.33359 2.33710 2.34588 2.34782 Beta virt. eigenvalues -- 2.34995 2.35462 2.35785 2.36469 2.36917 Beta virt. eigenvalues -- 2.37667 2.37982 2.39105 2.39220 2.39956 Beta virt. eigenvalues -- 2.40057 2.41276 2.41556 2.41948 2.42444 Beta virt. eigenvalues -- 2.43099 2.43589 2.43890 2.44120 2.44812 Beta virt. eigenvalues -- 2.45371 2.46397 2.47350 2.47941 2.49026 Beta virt. eigenvalues -- 2.49409 2.49800 2.50522 2.51233 2.52331 Beta virt. eigenvalues -- 2.52608 2.52900 2.53508 2.53890 2.54105 Beta virt. eigenvalues -- 2.54440 2.54891 2.55128 2.55370 2.55802 Beta virt. eigenvalues -- 2.56007 2.56306 2.56582 2.57046 2.57407 Beta virt. eigenvalues -- 2.57524 2.57972 2.58172 2.58416 2.58900 Beta virt. eigenvalues -- 2.59221 2.59879 2.60408 2.60830 2.60947 Beta virt. eigenvalues -- 2.61267 2.61424 2.62051 2.62477 2.62661 Beta virt. eigenvalues -- 2.63038 2.63212 2.63571 2.64070 2.64535 Beta virt. eigenvalues -- 2.64925 2.65076 2.65230 2.65690 2.65955 Beta virt. eigenvalues -- 2.66296 2.66620 2.67339 2.67481 2.67940 Beta virt. eigenvalues -- 2.68212 2.68558 2.69360 2.69663 2.70309 Beta virt. eigenvalues -- 2.70596 2.71595 2.72048 2.72070 2.73926 Beta virt. eigenvalues -- 2.74152 2.74278 2.75148 2.75506 2.76294 Beta virt. eigenvalues -- 2.77031 2.77541 2.77740 2.78038 2.78754 Beta virt. eigenvalues -- 2.78979 2.79249 2.79571 2.79848 2.80267 Beta virt. eigenvalues -- 2.80747 2.80939 2.81446 2.81872 2.82926 Beta virt. eigenvalues -- 2.83433 2.83656 2.84381 2.84835 2.85486 Beta virt. eigenvalues -- 2.86338 2.86761 2.87049 2.88152 2.88213 Beta virt. eigenvalues -- 2.89088 2.90218 2.90668 2.91219 2.92195 Beta virt. eigenvalues -- 2.92523 2.93451 2.93556 2.93866 2.94188 Beta virt. eigenvalues -- 2.95494 2.96142 2.96748 2.97412 2.97750 Beta virt. eigenvalues -- 2.98340 2.98625 2.99129 2.99410 2.99933 Beta virt. eigenvalues -- 3.00317 3.00737 3.01200 3.02176 3.02568 Beta virt. eigenvalues -- 3.02956 3.03616 3.04311 3.05225 3.05359 Beta virt. eigenvalues -- 3.05932 3.06481 3.07256 3.07851 3.08114 Beta virt. eigenvalues -- 3.08807 3.08952 3.09158 3.09726 3.09780 Beta virt. eigenvalues -- 3.10276 3.10507 3.10958 3.11604 3.11973 Beta virt. eigenvalues -- 3.12343 3.12656 3.12916 3.13367 3.13823 Beta virt. eigenvalues -- 3.14161 3.14545 3.15815 3.15930 3.16336 Beta virt. eigenvalues -- 3.16394 3.16619 3.16962 3.17079 3.17356 Beta virt. eigenvalues -- 3.17846 3.18065 3.18461 3.18614 3.18787 Beta virt. eigenvalues -- 3.18884 3.19253 3.19878 3.20194 3.20749 Beta virt. eigenvalues -- 3.21006 3.21159 3.21364 3.21676 3.22040 Beta virt. eigenvalues -- 3.22145 3.22682 3.22887 3.23232 3.23603 Beta virt. eigenvalues -- 3.23822 3.23851 3.24532 3.24632 3.24732 Beta virt. eigenvalues -- 3.25204 3.25753 3.25994 3.26294 3.26486 Beta virt. eigenvalues -- 3.26833 3.27126 3.27407 3.27735 3.27936 Beta virt. eigenvalues -- 3.28786 3.28926 3.29583 3.29900 3.30854 Beta virt. eigenvalues -- 3.30861 3.31555 3.31966 3.32504 3.32636 Beta virt. eigenvalues -- 3.33012 3.33440 3.33629 3.34756 3.35214 Beta virt. eigenvalues -- 3.36118 3.36572 3.36713 3.37521 3.37783 Beta virt. eigenvalues -- 3.38075 3.38528 3.38716 3.38924 3.39262 Beta virt. eigenvalues -- 3.39539 3.39730 3.39998 3.40498 3.40774 Beta virt. eigenvalues -- 3.41136 3.41418 3.41607 3.41942 3.42037 Beta virt. eigenvalues -- 3.42407 3.42728 3.43088 3.43184 3.43554 Beta virt. eigenvalues -- 3.43792 3.43905 3.43986 3.44421 3.44724 Beta virt. eigenvalues -- 3.44841 3.45028 3.45118 3.45459 3.45554 Beta virt. eigenvalues -- 3.45692 3.46261 3.46302 3.46712 3.46946 Beta virt. eigenvalues -- 3.47000 3.47321 3.47603 3.47682 3.47921 Beta virt. eigenvalues -- 3.48250 3.48772 3.48830 3.48928 3.49446 Beta virt. eigenvalues -- 3.49679 3.49855 3.50065 3.50616 3.50980 Beta virt. eigenvalues -- 3.51083 3.51175 3.51487 3.51594 3.51837 Beta virt. eigenvalues -- 3.52045 3.52677 3.52978 3.53056 3.53256 Beta virt. eigenvalues -- 3.53479 3.53646 3.54412 3.54498 3.54951 Beta virt. eigenvalues -- 3.55207 3.55286 3.55655 3.55807 3.56111 Beta virt. eigenvalues -- 3.56556 3.56644 3.57018 3.57462 3.57743 Beta virt. eigenvalues -- 3.57794 3.58096 3.58163 3.58653 3.58979 Beta virt. eigenvalues -- 3.59282 3.59544 3.60085 3.60194 3.60290 Beta virt. eigenvalues -- 3.60580 3.60970 3.61639 3.61929 3.62178 Beta virt. eigenvalues -- 3.62273 3.62478 3.62680 3.62753 3.63291 Beta virt. eigenvalues -- 3.63657 3.63977 3.64328 3.64400 3.64621 Beta virt. eigenvalues -- 3.64963 3.65207 3.65549 3.65747 3.65926 Beta virt. eigenvalues -- 3.66433 3.66592 3.66769 3.67138 3.67390 Beta virt. eigenvalues -- 3.67613 3.67677 3.68096 3.68679 3.69009 Beta virt. eigenvalues -- 3.69278 3.69608 3.69846 3.70302 3.70452 Beta virt. eigenvalues -- 3.70646 3.70684 3.71334 3.71511 3.71855 Beta virt. eigenvalues -- 3.71957 3.72329 3.72560 3.72934 3.73205 Beta virt. eigenvalues -- 3.73921 3.73962 3.74736 3.75001 3.75993 Beta virt. eigenvalues -- 3.76658 3.77326 3.77594 3.78055 3.78734 Beta virt. eigenvalues -- 3.79174 3.79365 3.80040 3.80323 3.80887 Beta virt. eigenvalues -- 3.81478 3.82229 3.82464 3.82919 3.83592 Beta virt. eigenvalues -- 3.84039 3.84114 3.84297 3.84913 3.85304 Beta virt. eigenvalues -- 3.85557 3.86401 3.86467 3.86626 3.87628 Beta virt. eigenvalues -- 3.87965 3.88356 3.88625 3.89323 3.89447 Beta virt. eigenvalues -- 3.90132 3.90665 3.91154 3.91624 3.91791 Beta virt. eigenvalues -- 3.92036 3.92994 3.94904 3.96626 3.97196 Beta virt. eigenvalues -- 3.98565 3.99039 4.00224 4.00851 4.01302 Beta virt. eigenvalues -- 4.01933 4.02655 4.02805 4.03284 4.03936 Beta virt. eigenvalues -- 4.03994 4.04497 4.04967 4.05101 4.05972 Beta virt. eigenvalues -- 4.06644 4.07322 4.08046 4.08340 4.09438 Beta virt. eigenvalues -- 4.11983 4.12092 4.12274 4.12366 4.12470 Beta virt. eigenvalues -- 4.12621 4.12909 4.12923 4.13198 4.13420 Beta virt. eigenvalues -- 4.13844 4.14147 4.14435 4.14676 4.15065 Beta virt. eigenvalues -- 4.15243 4.15687 4.15806 4.16213 4.16588 Beta virt. eigenvalues -- 4.16860 4.17306 4.17779 4.18205 4.18467 Beta virt. eigenvalues -- 4.18874 4.19290 4.19582 4.20057 4.20447 Beta virt. eigenvalues -- 4.20799 4.21489 4.23184 4.23407 4.23905 Beta virt. eigenvalues -- 4.24587 4.25064 4.25213 4.25643 4.26213 Beta virt. eigenvalues -- 4.26551 4.27740 4.28434 4.29555 4.30073 Beta virt. eigenvalues -- 4.32919 4.33729 4.35096 4.35844 4.36677 Beta virt. eigenvalues -- 4.37659 4.38136 4.38339 4.39446 4.39676 Beta virt. eigenvalues -- 4.40055 4.40389 4.40650 4.40853 4.41028 Beta virt. eigenvalues -- 4.41476 4.42255 4.42897 4.42937 4.47930 Beta virt. eigenvalues -- 4.48256 4.48766 4.50347 4.52277 4.52949 Beta virt. eigenvalues -- 4.53698 4.54145 4.58737 4.58941 4.59245 Beta virt. eigenvalues -- 4.60060 4.72725 4.72961 4.73677 4.73924 Beta virt. eigenvalues -- 4.78702 4.80606 4.80761 4.81092 4.82079 Beta virt. eigenvalues -- 4.82909 5.07269 5.16160 5.16481 5.16967 Beta virt. eigenvalues -- 5.17645 5.99748 6.24544 6.26928 6.38529 Beta virt. eigenvalues -- 6.43464 6.46136 6.52043 6.79015 6.86592 Beta virt. eigenvalues -- 23.49300 23.50709 23.53063 23.54479 23.70334 Beta virt. eigenvalues -- 23.70522 23.70939 23.71411 23.71645 23.72185 Beta virt. eigenvalues -- 23.72900 23.73947 23.84175 23.85163 23.85664 Beta virt. eigenvalues -- 23.85931 23.86193 23.86307 23.86378 23.86715 Beta virt. eigenvalues -- 23.86913 23.87321 23.87640 23.88042 23.88896 Beta virt. eigenvalues -- 23.89223 23.89473 23.90087 23.91514 23.91680 Beta virt. eigenvalues -- 23.92102 23.92337 23.92627 23.92971 23.93812 Beta virt. eigenvalues -- 23.94235 23.96135 23.96644 23.97203 23.97541 Beta virt. eigenvalues -- 23.99568 24.00569 24.01219 24.01467 24.04103 Beta virt. eigenvalues -- 24.04740 24.05318 24.05837 44.01149 47.84998 Beta virt. eigenvalues -- 47.89869 223.75580 223.76947 223.99535 242.38133 Beta virt. eigenvalues -- 242.39911 242.51934 242.54127 242.57527 242.63283 Beta virt. eigenvalues -- 843.10275 900.66015 900.71964 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 As 0.363649 0.223966 2 As 0.337286 0.246151 3 Ge 0.269138 1.181728 4 C -0.525011 -0.012468 5 C 0.191404 0.011533 6 C -0.051347 -0.002289 7 H 0.041234 0.000539 8 C -0.085687 0.013796 9 H 0.042187 -0.000866 10 C -0.054775 -0.005643 11 H 0.039505 0.000089 12 C 0.153037 0.013168 13 C -0.168227 0.007486 14 H 0.120470 -0.010709 15 C -0.216781 0.001190 16 H 0.070527 0.000147 17 H 0.094534 0.000384 18 H 0.081249 0.000058 19 C -0.225444 0.004164 20 H 0.100436 -0.002519 21 H 0.096048 -0.000473 22 H 0.069449 0.001125 23 C -0.163670 0.000654 24 H 0.094730 -0.002003 25 C -0.235932 -0.000328 26 H 0.079139 0.000383 27 H 0.085883 0.000135 28 H 0.082826 0.000256 29 C -0.203589 0.004643 30 H 0.093863 -0.001837 31 H 0.082320 -0.000075 32 H 0.079121 -0.000197 33 C -0.659265 -0.041211 34 C 0.249517 0.072151 35 C -0.043339 -0.014673 36 H 0.040091 0.000263 37 C -0.106953 0.106924 38 H 0.037083 -0.007571 39 C -0.050797 -0.040588 40 H 0.034562 0.002196 41 C 0.197766 0.092880 42 C -0.169386 -0.010812 43 H 0.088404 -0.002056 44 C -0.207757 0.001926 45 H 0.068740 0.000086 46 H 0.074590 0.000858 47 H 0.115222 -0.000187 48 C -0.217379 0.011281 49 H 0.100704 -0.003827 50 H 0.082538 -0.000152 51 H 0.073450 0.000191 52 C -0.152755 -0.005772 53 H 0.091835 -0.001007 54 C -0.231791 0.001207 55 H 0.076171 0.000056 56 H 0.079702 0.000522 57 H 0.110144 0.000699 58 C -0.214065 0.003825 59 H 0.104663 -0.001421 60 H 0.073662 0.001147 61 H 0.074864 -0.000054 62 C -0.553122 -0.013319 63 C 0.188266 0.013207 64 C -0.051743 -0.003157 65 H 0.042295 0.000588 66 C -0.072146 0.015470 67 H 0.042736 -0.000935 68 C -0.045489 -0.006241 69 H 0.043977 0.000103 70 C 0.149073 0.014816 71 C -0.162492 0.007416 72 H 0.120101 -0.010644 73 C -0.215127 0.001431 74 H 0.071104 0.000084 75 H 0.090505 0.000593 76 H 0.081157 0.000055 77 C -0.224807 0.002882 78 H 0.098349 -0.001723 79 H 0.093678 -0.000110 80 H 0.069306 0.001095 81 C -0.127828 0.003287 82 H 0.094558 -0.002894 83 C -0.600408 -0.038694 84 C 0.228761 0.059364 85 C -0.051282 -0.015374 86 H 0.040684 0.000483 87 C -0.093141 0.091961 88 H 0.037985 -0.006462 89 C -0.055738 -0.037363 90 H 0.036003 0.002043 91 C 0.186245 0.082589 92 C -0.165459 -0.009928 93 H 0.086537 -0.002893 94 C -0.213744 0.001854 95 H 0.068899 -0.000049 96 H 0.072517 0.000453 97 H 0.114608 -0.000084 98 C -0.218659 0.011137 99 H 0.105817 -0.003906 100 H 0.081955 -0.000154 101 H 0.072370 0.000340 102 C -0.136598 -0.003974 103 H 0.090606 -0.001353 104 C -0.229443 0.000981 105 H 0.075404 0.000155 106 H 0.079755 0.000543 107 H 0.111829 0.000539 108 C -0.208067 0.002865 109 H 0.084739 -0.000515 110 H 0.074942 0.000902 111 H 0.076854 -0.000023 112 C -0.240550 0.000401 113 H 0.075873 0.000288 114 H 0.122132 0.000218 115 H 0.071053 0.001157 116 C -0.216876 0.001074 117 H 0.086027 -0.000008 118 H 0.081622 0.000016 119 H 0.076609 0.000339 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 As 0.363649 0.223966 2 As 0.337286 0.246151 3 Ge 0.269138 1.181728 4 C -0.525011 -0.012468 5 C 0.191404 0.011533 6 C -0.010113 -0.001751 8 C -0.043501 0.012930 10 C -0.015271 -0.005554 12 C 0.153037 0.013168 13 C -0.047757 -0.003223 15 C 0.029529 0.001779 19 C 0.040489 0.002297 23 C -0.068940 -0.001348 25 C 0.011916 0.000447 29 C 0.051714 0.002534 33 C -0.659265 -0.041211 34 C 0.249517 0.072151 35 C -0.003248 -0.014410 37 C -0.069870 0.099353 39 C -0.016235 -0.038392 41 C 0.197766 0.092880 42 C -0.080982 -0.012868 44 C 0.050796 0.002684 48 C 0.039313 0.007493 52 C -0.060920 -0.006778 54 C 0.034225 0.002484 58 C 0.039123 0.003498 62 C -0.553122 -0.013319 63 C 0.188266 0.013207 64 C -0.009447 -0.002568 66 C -0.029410 0.014535 68 C -0.001511 -0.006138 70 C 0.149073 0.014816 71 C -0.042392 -0.003228 73 C 0.027639 0.002163 77 C 0.036527 0.002143 81 C -0.033271 0.000393 83 C -0.600408 -0.038694 84 C 0.228761 0.059364 85 C -0.010598 -0.014891 87 C -0.055156 0.085499 89 C -0.019735 -0.035320 91 C 0.186245 0.082589 92 C -0.078922 -0.012820 94 C 0.042280 0.002175 98 C 0.041483 0.007417 102 C -0.045992 -0.005327 104 C 0.037545 0.002218 108 C 0.028468 0.003229 112 C 0.028508 0.002065 116 C 0.027382 0.001422 Electronic spatial extent (au): = 30662.4342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0624 Y= -0.0100 Z= -0.1621 Tot= 0.1740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -343.7591 YY= -346.4340 ZZ= -349.5578 XY= -2.4280 XZ= 0.2826 YZ= -0.3675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8245 YY= 0.1496 ZZ= -2.9742 XY= -2.4280 XZ= 0.2826 YZ= -0.3675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3964 YYY= 1.2408 ZZZ= 33.8153 XYY= -0.6573 XXY= 0.3604 XXZ= -5.9023 XZZ= 2.3824 YZZ= 0.7935 YYZ= -10.2696 XYZ= 18.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22391.7355 YYYY= -12017.1139 ZZZZ= -7369.0613 XXXY= -292.2649 XXXZ= 34.4643 YYYX= 1.7968 YYYZ= -3.9503 ZZZX= 1.2141 ZZZY= -3.6726 XXYY= -5924.7713 XXZZ= -5107.9108 YYZZ= -3192.5493 XXYZ= -8.4399 YYXZ= -2.2593 ZZXY= 15.0369 N-N= 1.128581852072D+04 E-N=-4.257870159443D+04 KE= 8.403788777800D+03 Leave Link 601 at Fri Oct 6 17:13:35 2017, MaxMem= 2147483648 cpu: 13.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 17:13:37 2017, MaxMem= 2147483648 cpu: 15.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 17:13:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 17:15:42 2017, MaxMem= 2147483648 cpu: 994.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.45626470D-02-3.94070562D-03-6.37646721D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.004263097 -0.004149377 -0.016861829 2 33 0.004414156 0.004745356 -0.018909901 3 32 0.001486116 0.001970599 0.007016036 4 6 -0.001917828 0.000171235 0.005197731 5 6 0.001503317 0.001552570 -0.000145089 6 6 0.000253265 -0.001019578 -0.000632946 7 1 0.000251466 -0.000241293 0.000074354 8 6 -0.000000017 -0.000251622 0.000324086 9 1 0.000005377 0.000075624 0.000186530 10 6 -0.000115969 -0.000297531 -0.000326995 11 1 0.000151909 -0.000042755 -0.000002250 12 6 -0.000605363 -0.000980783 0.000216795 13 6 0.000536608 0.000697172 0.001371674 14 1 0.000460095 -0.000315059 -0.000912126 15 6 -0.000469421 -0.000008916 -0.000321504 16 1 -0.000015125 0.000241619 0.000001751 17 1 0.000193764 -0.000222167 0.000070212 18 1 -0.000025362 0.000000457 0.000056938 19 6 0.000294810 0.000329676 0.000615696 20 1 -0.000017271 -0.000383692 -0.000251780 21 1 -0.000219509 -0.000258894 0.000360358 22 1 -0.000235602 -0.000142739 -0.000042240 23 6 -0.000207886 0.000498821 0.000034953 24 1 0.000628444 -0.000212896 -0.000451185 25 6 -0.000042569 -0.000027862 -0.000061144 26 1 -0.000006605 0.000063361 0.000101245 27 1 0.000082042 0.000074810 -0.000104152 28 1 0.000171409 0.000024839 0.000143467 29 6 -0.000349939 -0.000579073 -0.000193627 30 1 0.000206968 0.000427821 0.000419949 31 1 0.000173696 0.000146555 -0.000069016 32 1 0.000276095 0.000174278 0.000121387 33 6 -0.001614435 -0.002312829 0.001932211 34 6 -0.009202766 -0.008369224 0.000853786 35 6 -0.001097085 0.010196708 0.000241063 36 1 0.000048264 0.000168789 -0.000307366 37 6 0.003836369 -0.006920088 0.003297442 38 1 -0.000194977 -0.000014440 0.000262384 39 6 -0.000402626 0.000424103 -0.002641284 40 1 0.000155961 -0.000198729 0.000066751 41 6 -0.003174792 -0.001039905 0.002246510 42 6 0.000164786 -0.001692909 0.000984187 43 1 -0.000209539 0.000674829 -0.000462922 44 6 0.000298677 0.000965143 -0.000570091 45 1 0.000270614 0.000083731 0.000253527 46 1 -0.000409437 0.000206555 -0.000351571 47 1 0.000152493 -0.000234495 -0.000026676 48 6 -0.000730626 0.001083686 0.000567153 49 1 0.001206046 -0.000384192 -0.000289002 50 1 0.000435567 0.000206380 -0.000221319 51 1 0.000543580 0.000135260 0.000469426 52 6 -0.002200106 -0.001977210 -0.000986785 53 1 0.000581275 0.001249644 0.000565536 54 6 0.000158159 0.000779171 0.000736861 55 1 -0.000085195 0.000292894 -0.000175993 56 1 0.000226617 -0.000255984 0.000487136 57 1 -0.000161950 -0.000176478 -0.000261942 58 6 0.001155781 0.000441634 0.000936442 59 1 -0.000292374 -0.000187874 -0.000056310 60 1 -0.000305156 0.000009658 0.000700869 61 1 0.000018120 0.000306952 -0.000271816 62 6 0.002456971 0.000095870 0.005555362 63 6 -0.001868415 -0.001674941 -0.000133638 64 6 -0.000145332 0.001091841 -0.000697674 65 1 -0.000296072 0.000265201 0.000112610 66 6 -0.000196502 0.000163228 0.000285098 67 1 -0.000011320 -0.000090209 0.000238576 68 6 0.000110880 0.000635344 -0.000313290 69 1 -0.000175751 0.000014845 -0.000009170 70 6 0.000506480 0.000780136 0.000255068 71 6 -0.000546934 -0.000674867 0.001366675 72 1 -0.000490287 0.000159803 -0.000856294 73 6 0.000440614 -0.000018992 -0.000269763 74 1 0.000050047 -0.000213472 -0.000024956 75 1 -0.000192935 0.000339119 0.000071962 76 1 0.000005773 0.000007467 0.000044945 77 6 -0.000270882 -0.000360885 0.000500385 78 1 -0.000067241 0.000443514 -0.000261124 79 1 0.000193032 0.000318383 0.000425848 80 1 0.000226359 0.000170416 -0.000051203 81 6 0.001006711 -0.000863073 -0.000340819 82 1 -0.001071680 0.000533746 0.000059831 83 6 0.002861543 0.001016673 0.003690154 84 6 0.007679330 0.006263472 -0.000087441 85 6 0.000103159 -0.008621730 0.000061648 86 1 -0.000094293 -0.000184971 -0.000227146 87 6 -0.002597040 0.005892138 0.003089265 88 1 0.000196296 -0.000012984 0.000255105 89 6 0.000012997 -0.000122371 -0.002422217 90 1 -0.000164264 0.000148351 0.000038069 91 6 0.002231905 0.000546429 0.001672251 92 6 -0.000176082 0.001437713 0.000834269 93 1 0.000174900 -0.000586594 -0.000415104 94 6 -0.000361561 -0.000662432 -0.000361347 95 1 -0.000221560 -0.000098180 0.000225499 96 1 0.000265614 -0.000163121 -0.000261590 97 1 0.000000170 0.000182336 -0.000020576 98 6 0.000490928 -0.001061696 0.000401871 99 1 -0.001165579 0.000422494 0.000144009 100 1 -0.000301239 -0.000130796 -0.000139989 101 1 -0.000418117 -0.000136112 0.000458475 102 6 0.002111873 0.001804199 -0.000888323 103 1 -0.000702664 -0.001165518 0.000539738 104 6 -0.000282099 -0.000750239 0.000646893 105 1 0.000171150 -0.000294575 -0.000132143 106 1 -0.000201461 0.000223896 0.000388065 107 1 0.000202310 0.000097153 -0.000188400 108 6 -0.000963419 -0.000324860 0.000865986 109 1 0.000304260 0.000175872 0.000017057 110 1 0.000223610 0.000041368 0.000563478 111 1 -0.000013573 -0.000305690 -0.000213325 112 6 -0.000310868 0.000386436 -0.000292296 113 1 -0.000043995 -0.000156186 0.000004122 114 1 -0.000169372 -0.000124767 0.000218571 115 1 -0.000005088 -0.000227091 0.000209673 116 6 -0.000234062 0.000013815 0.000415587 117 1 0.000139566 -0.000136493 0.000135313 118 1 -0.000027461 -0.000079233 -0.000113260 119 1 -0.000148548 0.000049482 -0.000075953 ------------------------------------------------------------------- Cartesian Forces: Max 0.018909901 RMS 0.002089082 Leave Link 716 at Fri Oct 6 17:15:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031078838 RMS 0.002698864 Search for a local minimum. Step number 1 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26989D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00241 Eigenvalues --- 0.00241 0.00250 0.00347 0.00361 0.00379 Eigenvalues --- 0.00390 0.00394 0.00401 0.00414 0.00416 Eigenvalues --- 0.01213 0.01225 0.01259 0.01271 0.01274 Eigenvalues --- 0.01285 0.01321 0.01327 0.01332 0.01343 Eigenvalues --- 0.01394 0.01395 0.01737 0.01770 0.01849 Eigenvalues --- 0.01879 0.01991 0.01998 0.02014 0.02021 Eigenvalues --- 0.02108 0.02113 0.02116 0.02122 0.02125 Eigenvalues --- 0.02125 0.02136 0.02136 0.02153 0.02159 Eigenvalues --- 0.02165 0.02168 0.02186 0.02196 0.02201 Eigenvalues --- 0.02205 0.03601 0.03613 0.03614 0.03662 Eigenvalues --- 0.03679 0.03702 0.03756 0.03772 0.04834 Eigenvalues --- 0.04854 0.04872 0.04884 0.04902 0.04929 Eigenvalues --- 0.04934 0.04940 0.05288 0.05331 0.05334 Eigenvalues --- 0.05385 0.05389 0.05396 0.05404 0.05406 Eigenvalues --- 0.05407 0.05428 0.05448 0.05452 0.05456 Eigenvalues --- 0.05462 0.05464 0.05468 0.05471 0.05478 Eigenvalues --- 0.05484 0.05502 0.05524 0.05538 0.05541 Eigenvalues --- 0.05551 0.05559 0.05570 0.05577 0.05585 Eigenvalues --- 0.05590 0.05595 0.05597 0.05600 0.05602 Eigenvalues --- 0.05602 0.05605 0.05615 0.05617 0.05623 Eigenvalues --- 0.05624 0.05641 0.08337 0.08348 0.09943 Eigenvalues --- 0.09956 0.10177 0.10764 0.12541 0.12677 Eigenvalues --- 0.13819 0.14045 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16531 0.16549 0.16634 Eigenvalues --- 0.16703 0.16765 0.16904 0.16912 0.16928 Eigenvalues --- 0.18258 0.18346 0.18363 0.18376 0.18400 Eigenvalues --- 0.18428 0.18452 0.18539 0.20114 0.20432 Eigenvalues --- 0.22080 0.22081 0.22083 0.22084 0.23413 Eigenvalues --- 0.23418 0.23421 0.23422 0.24750 0.24823 Eigenvalues --- 0.24840 0.24857 0.24862 0.24879 0.24944 Eigenvalues --- 0.24960 0.24964 0.24982 0.24989 0.24991 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28036 0.28129 0.28210 0.28299 0.28328 Eigenvalues --- 0.28332 0.28342 0.28342 0.28351 0.28356 Eigenvalues --- 0.28404 0.28424 0.28522 0.28544 0.28548 Eigenvalues --- 0.28610 0.29267 0.29370 0.29491 0.29569 Eigenvalues --- 0.29599 0.29649 0.29737 0.29752 0.33767 Eigenvalues --- 0.33780 0.33782 0.33790 0.33793 0.33801 Eigenvalues --- 0.33803 0.33806 0.33810 0.33811 0.33812 Eigenvalues --- 0.33813 0.33829 0.33840 0.33852 0.33852 Eigenvalues --- 0.33858 0.33870 0.33874 0.33880 0.33886 Eigenvalues --- 0.33893 0.33894 0.33898 0.33900 0.33905 Eigenvalues --- 0.33916 0.33924 0.33928 0.33932 0.33952 Eigenvalues --- 0.33994 0.33996 0.34002 0.34005 0.34023 Eigenvalues --- 0.34027 0.34044 0.34050 0.34076 0.34087 Eigenvalues --- 0.34088 0.34101 0.34119 0.34163 0.34189 Eigenvalues --- 0.34233 0.34289 0.34305 0.34320 0.34347 Eigenvalues --- 0.34368 0.34488 0.34602 0.34741 0.34804 Eigenvalues --- 0.34915 0.34916 0.34918 0.34920 0.34921 Eigenvalues --- 0.34981 0.34988 0.35014 0.35022 0.35066 Eigenvalues --- 0.35135 0.35141 0.38760 0.39081 0.39636 Eigenvalues --- 0.39836 0.39950 0.40197 0.40719 0.40823 Eigenvalues --- 0.42857 0.42914 0.43286 0.43452 0.45165 Eigenvalues --- 0.45176 0.45235 0.45276 0.45492 0.45534 Eigenvalues --- 0.45558 0.45560 0.46619 0.46782 0.46915 Eigenvalues --- 0.47018 RFO step: Lambda=-3.05688068D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.31032771 RMS(Int)= 0.00665015 Iteration 2 RMS(Cart)= 0.05870392 RMS(Int)= 0.00040147 Iteration 3 RMS(Cart)= 0.00087819 RMS(Int)= 0.00033445 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00033445 ITry= 1 IFail=0 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76918 0.00680 0.00000 0.05796 0.05796 4.82714 R2 3.79627 -0.00328 0.00000 -0.01890 -0.01890 3.77736 R3 3.87263 0.00312 0.00000 0.01947 0.01947 3.89209 R4 4.77042 0.00582 0.00000 0.04966 0.04966 4.82009 R5 3.78370 -0.00369 0.00000 -0.02097 -0.02097 3.76273 R6 3.86401 0.00035 0.00000 0.00219 0.00219 3.86620 R7 2.67999 -0.00051 0.00000 -0.00121 -0.00120 2.67878 R8 2.69121 -0.00091 0.00000 -0.00210 -0.00210 2.68910 R9 2.65419 -0.00054 0.00000 -0.00110 -0.00110 2.65309 R10 2.88831 0.00016 0.00000 0.00048 0.00048 2.88879 R11 2.05653 -0.00022 0.00000 -0.00057 -0.00057 2.05595 R12 2.62708 0.00098 0.00000 0.00201 0.00200 2.62908 R13 2.05813 -0.00003 0.00000 -0.00008 -0.00008 2.05804 R14 2.63386 0.00032 0.00000 0.00074 0.00074 2.63460 R15 2.05446 -0.00012 0.00000 -0.00031 -0.00031 2.05415 R16 2.64791 -0.00055 0.00000 -0.00110 -0.00110 2.64681 R17 2.89449 -0.00060 0.00000 -0.00180 -0.00180 2.89268 R18 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R19 2.91398 -0.00004 0.00000 -0.00011 -0.00011 2.91386 R20 2.91427 -0.00061 0.00000 -0.00190 -0.00190 2.91237 R21 2.07503 0.00013 0.00000 0.00035 0.00035 2.07537 R22 2.07284 0.00009 0.00000 0.00023 0.00023 2.07307 R23 2.07256 0.00006 0.00000 0.00015 0.00015 2.07271 R24 2.07201 0.00043 0.00000 0.00112 0.00112 2.07314 R25 2.07491 -0.00038 0.00000 -0.00101 -0.00101 2.07390 R26 2.07699 0.00013 0.00000 0.00035 0.00035 2.07734 R27 2.07013 0.00068 0.00000 0.00178 0.00178 2.07191 R28 2.91011 -0.00026 0.00000 -0.00079 -0.00079 2.90932 R29 2.92059 0.00034 0.00000 0.00107 0.00107 2.92166 R30 2.07581 0.00007 0.00000 0.00018 0.00018 2.07599 R31 2.07452 -0.00012 0.00000 -0.00030 -0.00030 2.07421 R32 2.07291 -0.00017 0.00000 -0.00044 -0.00044 2.07247 R33 2.07184 0.00046 0.00000 0.00120 0.00120 2.07304 R34 2.07726 -0.00017 0.00000 -0.00045 -0.00045 2.07681 R35 2.07652 -0.00007 0.00000 -0.00019 -0.00019 2.07633 R36 2.70602 -0.00004 0.00000 -0.00030 -0.00026 2.70576 R37 2.70490 0.00122 0.00000 0.00265 0.00265 2.70755 R38 2.65584 -0.00483 0.00000 -0.00996 -0.00993 2.64591 R39 2.88491 -0.00023 0.00000 -0.00069 -0.00069 2.88422 R40 2.05639 0.00021 0.00000 0.00053 0.00053 2.05692 R41 2.62303 0.00646 0.00000 0.01245 0.01244 2.63548 R42 2.05809 -0.00006 0.00000 -0.00014 -0.00014 2.05795 R43 2.63634 -0.00136 0.00000 -0.00249 -0.00253 2.63381 R44 2.05456 0.00024 0.00000 0.00062 0.00062 2.05518 R45 2.64136 0.00107 0.00000 0.00226 0.00222 2.64358 R46 2.88461 0.00130 0.00000 0.00386 0.00386 2.88847 R47 2.06097 0.00045 0.00000 0.00115 0.00115 2.06212 R48 2.91220 -0.00035 0.00000 -0.00109 -0.00109 2.91111 R49 2.91682 0.00013 0.00000 0.00040 0.00040 2.91722 R50 2.07664 -0.00022 0.00000 -0.00058 -0.00058 2.07606 R51 2.07472 0.00051 0.00000 0.00134 0.00134 2.07606 R52 2.06514 -0.00012 0.00000 -0.00031 -0.00031 2.06483 R53 2.07327 0.00111 0.00000 0.00292 0.00292 2.07619 R54 2.07581 0.00013 0.00000 0.00034 0.00034 2.07615 R55 2.07522 -0.00041 0.00000 -0.00107 -0.00107 2.07416 R56 2.06713 0.00137 0.00000 0.00356 0.00356 2.07069 R57 2.90824 -0.00004 0.00000 -0.00012 -0.00012 2.90812 R58 2.91419 0.00042 0.00000 0.00130 0.00130 2.91549 R59 2.07533 -0.00030 0.00000 -0.00078 -0.00078 2.07456 R60 2.07411 0.00042 0.00000 0.00110 0.00110 2.07521 R61 2.07160 0.00006 0.00000 0.00015 0.00015 2.07175 R62 2.07245 0.00014 0.00000 0.00037 0.00037 2.07282 R63 2.07668 0.00053 0.00000 0.00141 0.00141 2.07809 R64 2.07680 -0.00030 0.00000 -0.00080 -0.00080 2.07600 R65 2.67962 -0.00082 0.00000 -0.00190 -0.00189 2.67773 R66 2.68259 -0.00099 0.00000 -0.00226 -0.00225 2.68033 R67 2.65145 -0.00057 0.00000 -0.00117 -0.00117 2.65028 R68 2.88770 0.00023 0.00000 0.00069 0.00069 2.88839 R69 2.05706 -0.00028 0.00000 -0.00071 -0.00071 2.05635 R70 2.63267 0.00097 0.00000 0.00204 0.00203 2.63470 R71 2.05804 -0.00006 0.00000 -0.00014 -0.00014 2.05789 R72 2.63088 0.00050 0.00000 0.00113 0.00112 2.63201 R73 2.05811 -0.00015 0.00000 -0.00038 -0.00038 2.05772 R74 2.64997 -0.00069 0.00000 -0.00138 -0.00138 2.64859 R75 2.89239 -0.00040 0.00000 -0.00121 -0.00121 2.89118 R76 2.06845 -0.00002 0.00000 -0.00004 -0.00004 2.06841 R77 2.91397 -0.00014 0.00000 -0.00042 -0.00042 2.91355 R78 2.91366 -0.00056 0.00000 -0.00173 -0.00173 2.91193 R79 2.07499 0.00015 0.00000 0.00039 0.00039 2.07538 R80 2.07337 0.00001 0.00000 0.00004 0.00004 2.07340 R81 2.07340 0.00005 0.00000 0.00012 0.00012 2.07352 R82 2.07183 0.00050 0.00000 0.00130 0.00130 2.07313 R83 2.07570 -0.00040 0.00000 -0.00106 -0.00106 2.07464 R84 2.07703 0.00012 0.00000 0.00033 0.00033 2.07735 R85 2.06748 0.00116 0.00000 0.00301 0.00301 2.07050 R86 2.90964 -0.00038 0.00000 -0.00118 -0.00118 2.90846 R87 2.91489 0.00021 0.00000 0.00066 0.00066 2.91555 R88 2.70162 -0.00044 0.00000 -0.00111 -0.00110 2.70052 R89 2.69820 0.00100 0.00000 0.00216 0.00214 2.70034 R90 2.65611 -0.00418 0.00000 -0.00862 -0.00859 2.64752 R91 2.88990 -0.00055 0.00000 -0.00163 -0.00163 2.88828 R92 2.05695 0.00013 0.00000 0.00032 0.00032 2.05727 R93 2.62481 0.00559 0.00000 0.01078 0.01080 2.63561 R94 2.05805 -0.00007 0.00000 -0.00017 -0.00017 2.05789 R95 2.63530 -0.00116 0.00000 -0.00214 -0.00215 2.63316 R96 2.05568 0.00018 0.00000 0.00047 0.00047 2.05615 R97 2.64248 0.00102 0.00000 0.00213 0.00210 2.64458 R98 2.88669 0.00115 0.00000 0.00341 0.00341 2.89010 R99 2.05995 0.00036 0.00000 0.00094 0.00094 2.06089 R100 2.91264 -0.00027 0.00000 -0.00085 -0.00085 2.91180 R101 2.91858 -0.00010 0.00000 -0.00032 -0.00032 2.91825 R102 2.07658 -0.00022 0.00000 -0.00058 -0.00058 2.07600 R103 2.07509 0.00036 0.00000 0.00095 0.00095 2.07603 R104 2.06327 -0.00005 0.00000 -0.00014 -0.00014 2.06313 R105 2.07130 0.00114 0.00000 0.00299 0.00299 2.07429 R106 2.07600 0.00011 0.00000 0.00028 0.00028 2.07628 R107 2.07550 -0.00040 0.00000 -0.00105 -0.00105 2.07445 R108 2.06818 0.00133 0.00000 0.00345 0.00345 2.07163 R109 2.90957 -0.00016 0.00000 -0.00050 -0.00050 2.90907 R110 2.91377 0.00050 0.00000 0.00155 0.00155 2.91533 R111 2.07511 -0.00027 0.00000 -0.00071 -0.00071 2.07441 R112 2.07458 0.00035 0.00000 0.00093 0.00093 2.07550 R113 2.07056 -0.00001 0.00000 -0.00004 -0.00004 2.07053 R114 2.07322 0.00015 0.00000 0.00038 0.00038 2.07360 R115 2.07649 0.00041 0.00000 0.00108 0.00108 2.07757 R116 2.07651 -0.00029 0.00000 -0.00076 -0.00076 2.07575 R117 2.07620 -0.00012 0.00000 -0.00031 -0.00031 2.07589 R118 2.06938 -0.00012 0.00000 -0.00031 -0.00031 2.06907 R119 2.07647 -0.00002 0.00000 -0.00005 -0.00005 2.07642 R120 2.07445 0.00009 0.00000 0.00024 0.00024 2.07469 R121 2.07686 -0.00013 0.00000 -0.00035 -0.00035 2.07651 R122 2.07543 -0.00014 0.00000 -0.00037 -0.00037 2.07507 A1 1.91274 0.00023 0.00000 0.03006 0.02736 1.94010 A2 1.21777 0.03011 0.00000 0.19609 0.19434 1.41211 A3 1.82458 -0.00462 0.00000 0.00703 0.00418 1.82876 A4 1.92372 0.00224 0.00000 0.03254 0.03009 1.95380 A5 1.28073 0.02490 0.00000 0.16260 0.16107 1.44180 A6 1.77918 -0.00365 0.00000 0.00934 0.00705 1.78623 A7 1.58364 0.03108 0.00000 0.10773 0.10773 1.69137 A8 2.12187 -0.00127 0.00000 -0.00402 -0.00403 2.11784 A9 2.06121 -0.00079 0.00000 -0.00234 -0.00234 2.05887 A10 2.09194 0.00208 0.00000 0.00693 0.00692 2.09886 A11 2.07489 -0.00155 0.00000 -0.00567 -0.00568 2.06922 A12 2.16514 -0.00009 0.00000 -0.00018 -0.00018 2.16497 A13 2.04284 0.00163 0.00000 0.00578 0.00577 2.04861 A14 2.07768 -0.00034 0.00000 -0.00171 -0.00171 2.07598 A15 2.11917 0.00013 0.00000 0.00064 0.00063 2.11980 A16 2.08633 0.00021 0.00000 0.00106 0.00106 2.08739 A17 2.09994 -0.00022 0.00000 -0.00102 -0.00102 2.09892 A18 2.08525 0.00051 0.00000 0.00235 0.00235 2.08760 A19 2.09792 -0.00029 0.00000 -0.00134 -0.00134 2.09658 A20 2.07902 0.00046 0.00000 0.00181 0.00181 2.08084 A21 2.11782 -0.00072 0.00000 -0.00261 -0.00262 2.11520 A22 2.08633 0.00026 0.00000 0.00080 0.00080 2.08713 A23 2.07526 -0.00047 0.00000 -0.00191 -0.00191 2.07335 A24 2.13392 -0.00165 0.00000 -0.00558 -0.00558 2.12834 A25 2.07268 0.00212 0.00000 0.00751 0.00751 2.08019 A26 1.90115 0.00032 0.00000 0.00266 0.00265 1.90380 A27 1.96889 0.00009 0.00000 0.00125 0.00125 1.97014 A28 1.93526 -0.00043 0.00000 -0.00267 -0.00267 1.93260 A29 1.85192 0.00013 0.00000 0.00252 0.00251 1.85444 A30 1.88133 -0.00045 0.00000 -0.00506 -0.00506 1.87627 A31 1.92131 0.00036 0.00000 0.00123 0.00123 1.92254 A32 1.94638 0.00039 0.00000 0.00232 0.00232 1.94870 A33 1.90534 -0.00042 0.00000 -0.00237 -0.00237 1.90296 A34 1.93916 -0.00003 0.00000 -0.00024 -0.00024 1.93892 A35 1.88803 0.00007 0.00000 0.00053 0.00053 1.88856 A36 1.88857 -0.00011 0.00000 -0.00014 -0.00014 1.88843 A37 1.89498 0.00010 0.00000 -0.00010 -0.00011 1.89487 A38 1.94216 0.00025 0.00000 0.00103 0.00103 1.94319 A39 1.92373 -0.00034 0.00000 -0.00164 -0.00164 1.92209 A40 1.92117 -0.00001 0.00000 0.00008 0.00008 1.92125 A41 1.89154 0.00000 0.00000 -0.00024 -0.00024 1.89130 A42 1.88861 -0.00016 0.00000 -0.00099 -0.00099 1.88761 A43 1.89553 0.00027 0.00000 0.00181 0.00181 1.89733 A44 1.88987 -0.00027 0.00000 -0.00312 -0.00312 1.88675 A45 2.00667 0.00016 0.00000 0.00119 0.00119 2.00786 A46 1.91192 0.00001 0.00000 0.00033 0.00033 1.91225 A47 1.85691 0.00006 0.00000 0.00056 0.00056 1.85747 A48 1.88414 0.00004 0.00000 0.00006 0.00006 1.88420 A49 1.91000 0.00000 0.00000 0.00086 0.00085 1.91085 A50 1.94819 -0.00004 0.00000 -0.00003 -0.00003 1.94816 A51 1.90517 -0.00007 0.00000 -0.00046 -0.00046 1.90470 A52 1.95330 -0.00015 0.00000 -0.00079 -0.00079 1.95251 A53 1.87488 0.00007 0.00000 0.00041 0.00041 1.87529 A54 1.88917 0.00015 0.00000 0.00098 0.00098 1.89014 A55 1.89066 0.00005 0.00000 -0.00006 -0.00006 1.89061 A56 1.94148 0.00048 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2.11849 0.00040 0.00000 0.00257 0.00247 2.12096 A76 2.08119 -0.00014 0.00000 -0.00100 -0.00096 2.08024 A77 2.08364 0.00031 0.00000 0.00163 0.00157 2.08521 A78 2.13989 -0.00114 0.00000 -0.00416 -0.00414 2.13575 A79 2.05775 0.00083 0.00000 0.00268 0.00272 2.06047 A80 1.89685 0.00032 0.00000 0.00141 0.00136 1.89821 A81 1.94091 0.00127 0.00000 0.00887 0.00887 1.94978 A82 1.95538 -0.00158 0.00000 -0.00713 -0.00717 1.94821 A83 1.87577 -0.00050 0.00000 -0.00123 -0.00123 1.87454 A84 1.87256 -0.00031 0.00000 -0.00673 -0.00674 1.86581 A85 1.91920 0.00077 0.00000 0.00441 0.00443 1.92363 A86 1.92811 -0.00046 0.00000 -0.00286 -0.00286 1.92524 A87 1.91901 0.00054 0.00000 0.00342 0.00342 1.92243 A88 1.93847 -0.00014 0.00000 -0.00087 -0.00088 1.93759 A89 1.89284 0.00002 0.00000 0.00045 0.00045 1.89329 A90 1.89655 0.00007 0.00000 -0.00089 -0.00089 1.89566 A91 1.88776 -0.00002 0.00000 0.00081 0.00081 1.88856 A92 1.93707 0.00050 0.00000 0.00188 0.00188 1.93895 A93 1.91084 0.00058 0.00000 0.00404 0.00403 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-0.00174 -3.13429 D199 1.08845 0.00018 0.00000 0.00161 0.00161 1.09007 D200 -1.09425 -0.00010 0.00000 -0.00167 -0.00167 -1.09592 D201 -1.15697 0.00012 0.00000 0.00001 0.00001 -1.15696 D202 3.03898 0.00007 0.00000 -0.00054 -0.00054 3.03845 D203 0.94785 0.00026 0.00000 0.00162 0.00162 0.94947 D204 3.05441 -0.00034 0.00000 -0.00488 -0.00488 3.04953 D205 0.96718 -0.00039 0.00000 -0.00543 -0.00543 0.96174 D206 -1.12396 -0.00020 0.00000 -0.00328 -0.00328 -1.12724 D207 1.02481 -0.00001 0.00000 -0.00038 -0.00038 1.02443 D208 -1.06242 -0.00006 0.00000 -0.00093 -0.00093 -1.06335 D209 3.12963 0.00013 0.00000 0.00122 0.00122 3.13085 D210 -1.00307 0.00004 0.00000 0.00061 0.00061 -1.00246 D211 -3.09740 0.00017 0.00000 0.00203 0.00203 -3.09537 D212 1.09396 0.00004 0.00000 0.00058 0.00058 1.09453 D213 1.07828 -0.00010 0.00000 -0.00093 -0.00093 1.07736 D214 -1.01605 0.00003 0.00000 0.00049 0.00049 -1.01556 D215 -3.10788 -0.00010 0.00000 -0.00097 -0.00096 -3.10884 D216 3.09246 -0.00006 0.00000 -0.00091 -0.00091 3.09155 D217 0.99813 0.00006 0.00000 0.00051 0.00051 0.99864 D218 -1.09370 -0.00007 0.00000 -0.00094 -0.00094 -1.09464 D219 -3.10361 -0.00011 0.00000 -0.00160 -0.00160 -3.10521 D220 1.09135 -0.00009 0.00000 -0.00136 -0.00136 1.08999 D221 -1.01823 -0.00016 0.00000 -0.00214 -0.00214 -1.02037 D222 1.09696 0.00008 0.00000 0.00110 0.00110 1.09806 D223 -0.99127 0.00010 0.00000 0.00134 0.00134 -0.98992 D224 -3.10085 0.00004 0.00000 0.00056 0.00056 -3.10028 D225 -0.92756 0.00008 0.00000 0.00143 0.00143 -0.92612 D226 -3.01578 0.00010 0.00000 0.00167 0.00167 -3.01411 D227 1.15782 0.00003 0.00000 0.00089 0.00089 1.15871 D228 -0.98423 0.00012 0.00000 0.00207 0.00208 -0.98216 D229 -3.08322 0.00002 0.00000 0.00100 0.00100 -3.08222 D230 1.11095 0.00010 0.00000 0.00188 0.00188 1.11283 D231 1.07387 0.00009 0.00000 0.00132 0.00132 1.07519 D232 -1.02512 -0.00001 0.00000 0.00025 0.00025 -1.02487 D233 -3.11413 0.00007 0.00000 0.00113 0.00113 -3.11301 D234 3.09640 -0.00004 0.00000 -0.00046 -0.00046 3.09593 D235 0.99741 -0.00013 0.00000 -0.00153 -0.00153 0.99588 D236 -1.09160 -0.00005 0.00000 -0.00066 -0.00066 -1.09226 D237 -3.03457 -0.00016 0.00000 -0.00393 -0.00381 -3.03837 D238 0.13623 0.00163 0.00000 0.03754 0.03749 0.17372 D239 0.08078 -0.00148 0.00000 -0.03308 -0.03308 0.04770 D240 -3.03161 0.00032 0.00000 0.00840 0.00822 -3.02339 D241 3.03826 0.00034 0.00000 0.00582 0.00587 3.04413 D242 -0.04599 0.00025 0.00000 0.00386 0.00392 -0.04207 D243 -0.07964 0.00148 0.00000 0.03196 0.03193 -0.04771 D244 3.11930 0.00139 0.00000 0.03000 0.02997 -3.13392 D245 3.12145 0.00085 0.00000 0.01899 0.01905 3.14050 D246 -0.02912 0.00061 0.00000 0.01498 0.01503 -0.01409 D247 -0.04670 -0.00086 0.00000 -0.01900 -0.01915 -0.06586 D248 3.08592 -0.00110 0.00000 -0.02301 -0.02318 3.06274 D249 0.03446 -0.00118 0.00000 -0.03701 -0.03698 -0.00252 D250 -2.03444 -0.00146 0.00000 -0.04141 -0.04140 -2.07584 D251 2.09813 -0.00239 0.00000 -0.04914 -0.04911 2.04902 D252 -3.07861 0.00060 0.00000 0.00359 0.00358 -3.07503 D253 1.13568 0.00033 0.00000 -0.00080 -0.00084 1.13484 D254 -1.01493 -0.00061 0.00000 -0.00853 -0.00855 -1.02348 D255 3.13551 -0.00013 0.00000 -0.00285 -0.00285 3.13266 D256 -0.02489 0.00027 0.00000 0.00477 0.00472 -0.02017 D257 -0.01515 -0.00037 0.00000 -0.00691 -0.00693 -0.02208 D258 3.10763 0.00003 0.00000 0.00070 0.00064 3.10828 D259 -3.11848 -0.00050 0.00000 -0.00972 -0.00968 -3.12815 D260 0.02659 -0.00030 0.00000 -0.00621 -0.00619 0.02040 D261 0.00432 -0.00010 0.00000 -0.00209 -0.00210 0.00222 D262 -3.13380 0.00010 0.00000 0.00142 0.00139 -3.13241 D263 0.02600 -0.00063 0.00000 -0.01244 -0.01240 0.01360 D264 3.11320 -0.00060 0.00000 -0.01076 -0.01072 3.10247 D265 -3.11213 -0.00043 0.00000 -0.00894 -0.00892 -3.12105 D266 -0.02493 -0.00040 0.00000 -0.00726 -0.00725 -0.03218 D267 -0.29666 -0.00005 0.00000 0.00064 0.00063 -0.29603 D268 -2.35430 0.00005 0.00000 0.00340 0.00340 -2.35090 D269 1.74553 0.00022 0.00000 0.00195 0.00195 1.74748 D270 2.90133 -0.00012 0.00000 -0.00125 -0.00124 2.90009 D271 0.84369 -0.00002 0.00000 0.00152 0.00153 0.84522 D272 -1.33966 0.00015 0.00000 0.00007 0.00007 -1.33959 D273 -1.04260 0.00052 0.00000 0.00268 0.00266 -1.03994 D274 -3.12241 0.00048 0.00000 0.00223 0.00222 -3.12020 D275 1.07280 0.00030 0.00000 0.00016 0.00014 1.07294 D276 -3.12551 -0.00022 0.00000 -0.00275 -0.00275 -3.12826 D277 1.07786 -0.00026 0.00000 -0.00320 -0.00320 1.07467 D278 -1.01011 -0.00044 0.00000 -0.00527 -0.00527 -1.01538 D279 1.12853 -0.00004 0.00000 0.00298 0.00299 1.13153 D280 -0.95128 -0.00008 0.00000 0.00253 0.00255 -0.94873 D281 -3.03925 -0.00026 0.00000 0.00046 0.00047 -3.03878 D282 -0.97068 0.00084 0.00000 0.00943 0.00941 -0.96127 D283 -3.06509 0.00067 0.00000 0.00743 0.00740 -3.05768 D284 1.13919 0.00035 0.00000 0.00385 0.00383 1.14301 D285 1.10425 0.00011 0.00000 0.00231 0.00232 1.10657 D286 -0.99016 -0.00007 0.00000 0.00030 0.00032 -0.98984 D287 -3.06907 -0.00038 0.00000 -0.00328 -0.00326 -3.07233 D288 3.13010 -0.00013 0.00000 0.00045 0.00045 3.13054 D289 1.03569 -0.00030 0.00000 -0.00156 -0.00156 1.03413 D290 -1.04322 -0.00062 0.00000 -0.00514 -0.00514 -1.04836 D291 -1.16358 -0.00009 0.00000 -0.00022 -0.00022 -1.16380 D292 3.03636 -0.00008 0.00000 -0.00014 -0.00014 3.03622 D293 0.95124 -0.00038 0.00000 -0.00349 -0.00349 0.94775 D294 3.04309 -0.00004 0.00000 -0.00016 -0.00016 3.04293 D295 0.95984 -0.00003 0.00000 -0.00008 -0.00008 0.95976 D296 -1.12527 -0.00032 0.00000 -0.00343 -0.00343 -1.12870 D297 1.01035 0.00046 0.00000 0.00523 0.00522 1.01558 D298 -1.07290 0.00047 0.00000 0.00531 0.00531 -1.06759 D299 3.12517 0.00017 0.00000 0.00196 0.00196 3.12713 D300 -1.02494 0.00018 0.00000 0.00263 0.00263 -1.02231 D301 -3.12111 -0.00006 0.00000 -0.00013 -0.00013 -3.12124 D302 1.06943 -0.00013 0.00000 -0.00093 -0.00093 1.06850 D303 1.02819 0.00047 0.00000 0.00562 0.00562 1.03381 D304 -1.06797 0.00023 0.00000 0.00286 0.00285 -1.06512 D305 3.12257 0.00016 0.00000 0.00206 0.00206 3.12463 D306 3.05165 -0.00006 0.00000 -0.00100 -0.00100 3.05065 D307 0.95548 -0.00031 0.00000 -0.00377 -0.00377 0.95171 D308 -1.13716 -0.00038 0.00000 -0.00457 -0.00456 -1.14172 Item Value Threshold Converged? Maximum Force 0.031079 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 1.485325 0.001800 NO RMS Displacement 0.364061 0.001200 NO Predicted change in Energy=-1.902503D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 17:15:44 2017, MaxMem= 2147483648 cpu: 12.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.71D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.901926 -0.296275 0.751878 2 33 0 -1.865928 0.337447 0.760470 3 32 0 0.019889 0.069803 -0.936005 4 6 0 3.391008 -1.363281 -0.047940 5 6 0 3.133584 -2.512709 -0.836609 6 6 0 4.223912 -3.260221 -1.309363 7 1 0 4.034798 -4.124796 -1.942142 8 6 0 5.532872 -2.922512 -0.980492 9 1 0 6.364077 -3.517485 -1.356230 10 6 0 5.774407 -1.827244 -0.152390 11 1 0 6.798225 -1.582384 0.118585 12 6 0 4.723636 -1.035991 0.328823 13 6 0 1.734622 -2.975981 -1.242990 14 1 0 0.992495 -2.445099 -0.638985 15 6 0 1.503177 -4.478998 -0.988073 16 1 0 2.118073 -5.101905 -1.651414 17 1 0 0.448578 -4.715488 -1.176094 18 1 0 1.741148 -4.744663 0.049149 19 6 0 1.456261 -2.639033 -2.720880 20 1 0 1.565859 -1.564464 -2.912775 21 1 0 0.434529 -2.935855 -2.989924 22 1 0 2.162081 -3.176572 -3.369944 23 6 0 5.033625 0.107618 1.297966 24 1 0 4.302466 0.906580 1.127145 25 6 0 6.424087 0.746477 1.128632 26 1 0 7.224533 0.063472 1.444283 27 1 0 6.487747 1.642139 1.759915 28 1 0 6.613858 1.042602 0.089857 29 6 0 4.867371 -0.387519 2.753147 30 1 0 3.858844 -0.781963 2.928391 31 1 0 5.045703 0.434703 3.460217 32 1 0 5.591694 -1.187289 2.960429 33 6 0 2.310759 1.652690 0.226167 34 6 0 2.941512 2.085629 -0.984138 35 6 0 3.233620 3.445356 -1.146173 36 1 0 3.711575 3.765295 -2.070279 37 6 0 2.917482 4.391442 -0.171502 38 1 0 3.158826 5.442801 -0.321029 39 6 0 2.285504 3.973348 0.998259 40 1 0 2.036783 4.708215 1.760415 41 6 0 1.974541 2.627690 1.220741 42 6 0 3.275140 1.168779 -2.157831 43 1 0 2.902603 0.167043 -1.937559 44 6 0 4.795512 1.056608 -2.379194 45 1 0 5.215585 2.036557 -2.644089 46 1 0 5.008059 0.354163 -3.196706 47 1 0 5.296935 0.694132 -1.478586 48 6 0 2.579675 1.630853 -3.456256 49 1 0 1.494012 1.719937 -3.313156 50 1 0 2.767861 0.902431 -4.256899 51 1 0 2.961548 2.604775 -3.788472 52 6 0 1.357315 2.245331 2.565801 53 1 0 0.881745 1.263726 2.461010 54 6 0 0.254437 3.207994 3.040336 55 1 0 0.659522 4.192040 3.310042 56 1 0 -0.235483 2.793373 3.931405 57 1 0 -0.506106 3.351744 2.263910 58 6 0 2.465516 2.100206 3.629332 59 1 0 3.202391 1.349405 3.318712 60 1 0 2.038898 1.790440 4.594385 61 1 0 2.984338 3.058296 3.769857 62 6 0 -3.412146 1.337312 0.002731 63 6 0 -3.246829 2.474864 -0.825832 64 6 0 -4.393479 3.120141 -1.311355 65 1 0 -4.275847 3.976305 -1.972614 66 6 0 -5.672927 2.696042 -0.954963 67 1 0 -6.549330 3.211648 -1.344794 68 6 0 -5.821419 1.626495 -0.075245 69 1 0 -6.817022 1.314313 0.236238 70 6 0 -4.706691 0.938701 0.423490 71 6 0 -1.883435 3.033113 -1.232933 72 1 0 -1.107225 2.543112 -0.636743 73 6 0 -1.761192 4.543058 -0.946193 74 1 0 -2.444358 5.128913 -1.575641 75 1 0 -0.735144 4.870008 -1.156365 76 1 0 -1.989466 4.763874 0.104097 77 6 0 -1.574712 2.743535 -2.714582 78 1 0 -1.606809 1.667937 -2.928074 79 1 0 -0.572173 3.112857 -2.967165 80 1 0 -2.309407 3.243523 -3.361629 81 6 0 -4.956523 -0.177519 1.439545 82 1 0 -3.991298 -0.605242 1.732568 83 6 0 -2.278770 -1.589228 0.209822 84 6 0 -2.878532 -1.993814 -1.022568 85 6 0 -3.210893 -3.343457 -1.198116 86 1 0 -3.668487 -3.645737 -2.138551 87 6 0 -2.959392 -4.301516 -0.216244 88 1 0 -3.235685 -5.342727 -0.375721 89 6 0 -2.336845 -3.910866 0.967567 90 1 0 -2.126270 -4.655422 1.732542 91 6 0 -1.982588 -2.576935 1.199083 92 6 0 -3.112334 -1.072748 -2.219651 93 1 0 -2.750057 -0.075287 -1.968295 94 6 0 -4.601285 -0.935432 -2.591683 95 1 0 -5.026613 -1.916703 -2.842817 96 1 0 -4.704902 -0.281873 -3.468622 97 1 0 -5.179484 -0.501021 -1.773811 98 6 0 -2.311497 -1.550269 -3.450671 99 1 0 -1.243114 -1.646566 -3.217947 100 1 0 -2.426911 -0.827553 -4.270154 101 1 0 -2.673908 -2.524451 -3.803780 102 6 0 -1.350607 -2.230287 2.547940 103 1 0 -0.912976 -1.227679 2.476936 104 6 0 -0.201828 -3.173710 2.948014 105 1 0 -0.561546 -4.192461 3.142330 106 1 0 0.273141 -2.804599 3.866950 107 1 0 0.560584 -3.224105 2.162716 108 6 0 -2.430373 -2.179785 3.648645 109 1 0 -3.201688 -1.438446 3.404583 110 1 0 -1.983938 -1.910539 4.616574 111 1 0 -2.916166 -3.159665 3.750688 112 6 0 -5.793098 -1.336687 0.869223 113 1 0 -5.970479 -2.086864 1.651851 114 1 0 -5.270626 -1.822432 0.038625 115 1 0 -6.768850 -0.980533 0.510874 116 6 0 -5.598524 0.394559 2.720531 117 1 0 -4.974939 1.189810 3.149549 118 1 0 -5.719990 -0.400205 3.469563 119 1 0 -6.589096 0.816931 2.505717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0747579 0.0434511 0.0380079 Leave Link 202 at Fri Oct 6 17:15:44 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11027.9569931675 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3257035510 Hartrees. Nuclear repulsion after empirical dispersion term = 11027.6312896165 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 17:15:45 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.93D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.7883894601 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1569 1576 1583 1584 1589 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 17:23:04 2017, MaxMem= 2147483648 cpu: 3516.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 17:23:05 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998261 0.003369 -0.000071 0.058860 Ang= 6.76 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0135 S= 1.0045 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25552301035 Leave Link 401 at Fri Oct 6 17:23:46 2017, MaxMem= 2147483648 cpu: 335.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.98498933722 DIIS: error= 5.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.98498933722 IErMin= 1 ErrMin= 5.69D-03 ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-01 BMatP= 6.01D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.401 Goal= None Shift= 0.000 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.04D-04 MaxDP=6.25D-02 OVMax= 2.46D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.03D-04 CP: 9.92D-01 E= -8421.20103086169 Delta-E= -0.216041524469 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20103086169 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 6.01D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.356D-01 0.964D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.352D-01 0.965D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=1.17D-01 DE=-2.16D-01 OVMax= 1.78D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.35D-04 CP: 9.90D-01 9.40D-01 E= -8421.15213985737 Delta-E= 0.048891004313 Rises=F Damp=F DIIS: error= 4.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20103086169 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 2.05D-02 IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01 Coeff-Com: 0.760D-03 0.747D+00 0.252D+00 Coeff-En: 0.000D+00 0.827D+00 0.173D+00 Coeff: 0.992D-04 0.817D+00 0.183D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=5.34D-02 DE= 4.89D-02 OVMax= 1.15D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.56D-05 CP: 9.91D-01 9.83D-01 4.86D-01 E= -8421.20373785028 Delta-E= -0.051597992911 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20373785028 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.117D-02 0.464D+00 0.217D-01 0.515D+00 Coeff-En: 0.000D+00 0.410D+00 0.000D+00 0.590D+00 Coeff: -0.116D-02 0.464D+00 0.214D-01 0.516D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=2.83D-02 DE=-5.16D-02 OVMax= 3.69D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 9.92D-01 9.96D-01 2.97D-01 7.14D-01 E= -8421.20740573220 Delta-E= -0.003667881916 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20740573220 IErMin= 5 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.28D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.954D-03 0.265D+00-0.247D-01 0.427D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.951D-03 0.264D+00-0.246D-01 0.426D+00 0.336D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=5.88D-03 DE=-3.67D-03 OVMax= 3.26D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 9.92D-01 9.97D-01 2.83D-01 9.16D-01 3.71D-01 E= -8421.20767879026 Delta-E= -0.000273058060 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20767879026 IErMin= 6 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.447D-03 0.112D+00-0.255D-01 0.235D+00 0.292D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.447D-03 0.112D+00-0.255D-01 0.235D+00 0.292D+00 0.387D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=2.21D-03 DE=-2.73D-04 OVMax= 1.32D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 4.30D-06 CP: 9.92D-01 9.97D-01 2.86D-01 8.56D-01 5.98D-01 CP: 5.96D-01 E= -8421.20773956794 Delta-E= -0.000060777682 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20773956794 IErMin= 7 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 2.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-04 0.974D-02-0.132D-01 0.628D-01 0.136D+00 0.319D+00 Coeff-Com: 0.486D+00 Coeff: -0.583D-04 0.974D-02-0.132D-01 0.628D-01 0.136D+00 0.319D+00 Coeff: 0.486D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=6.82D-04 DE=-6.08D-05 OVMax= 3.58D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.20923610629 Delta-E= -0.001496538353 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20923610629 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-05 BMatP= 5.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=6.82D-04 DE=-1.50D-03 OVMax= 4.52D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 E= -8421.20923714743 Delta-E= -0.000001041139 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20923714743 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-05 BMatP= 5.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D+00 0.534D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.40D-03 DE=-1.04D-06 OVMax= 8.59D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 9.78D-01 E= -8421.20922473778 Delta-E= 0.000012409655 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20923714743 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-05 BMatP= 4.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01 0.550D+00 0.386D+00 Coeff: 0.637D-01 0.550D+00 0.386D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.34D-03 DE= 1.24D-05 OVMax= 7.91D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.02D+00 2.91D-01 E= -8421.20924681387 Delta-E= -0.000022076092 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20924681387 IErMin= 4 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 4.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02 0.399D+00 0.319D+00 0.281D+00 Coeff: 0.126D-02 0.399D+00 0.319D+00 0.281D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=4.81D-04 DE=-2.21D-05 OVMax= 2.99D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 8.74D-07 CP: 1.00D+00 1.02D+00 4.66D-01 3.72D-01 E= -8421.20925069484 Delta-E= -0.000003880967 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20925069484 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.212D+00 0.180D+00 0.223D+00 0.396D+00 Coeff: -0.114D-01 0.212D+00 0.180D+00 0.223D+00 0.396D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=1.44D-04 DE=-3.88D-06 OVMax= 7.48D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.02D+00 4.28D-01 5.03D-01 7.60D-01 E= -8421.20925105735 Delta-E= -0.000000362510 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20925105735 IErMin= 6 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-02 0.979D-02 0.161D-01 0.561D-01 0.269D+00 0.657D+00 Coeff: -0.746D-02 0.979D-02 0.161D-01 0.561D-01 0.269D+00 0.657D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=4.81D-05 DE=-3.63D-07 OVMax= 1.85D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.02D+00 4.43D-01 5.11D-01 8.83D-01 CP: 1.02D+00 E= -8421.20925113079 Delta-E= -0.000000073440 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20925113079 IErMin= 7 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-04-0.116D+00-0.898D-01-0.741D-01 0.374D-01 0.618D+00 Coeff-Com: 0.624D+00 Coeff: 0.717D-04-0.116D+00-0.898D-01-0.741D-01 0.374D-01 0.618D+00 Coeff: 0.624D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=7.45D-05 DE=-7.34D-08 OVMax= 1.51D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.02D+00 4.37D-01 5.37D-01 9.84D-01 CP: 1.47D+00 1.02D+00 E= -8421.20925118844 Delta-E= -0.000000057651 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.20925118844 IErMin= 8 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.715D-01-0.585D-01-0.650D-01-0.600D-01 0.189D+00 Coeff-Com: 0.403D+00 0.661D+00 Coeff: 0.158D-02-0.715D-01-0.585D-01-0.650D-01-0.600D-01 0.189D+00 Coeff: 0.403D+00 0.661D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.77D-05 DE=-5.77D-08 OVMax= 7.92D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 7.84D-08 CP: 1.00D+00 1.02D+00 4.41D-01 5.51D-01 1.04D+00 CP: 1.54D+00 1.26D+00 9.56D-01 E= -8421.20925119733 Delta-E= -0.000000008891 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.20925119733 IErMin= 9 ErrMin= 7.85D-07 ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.310D-01-0.264D-01-0.339D-01-0.517D-01 0.225D-01 Coeff-Com: 0.177D+00 0.490D+00 0.453D+00 Coeff: 0.105D-02-0.310D-01-0.264D-01-0.339D-01-0.517D-01 0.225D-01 Coeff: 0.177D+00 0.490D+00 0.453D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=1.09D-05 DE=-8.89D-09 OVMax= 2.83D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.02D+00 4.40D-01 5.51D-01 1.05D+00 CP: 1.58D+00 1.26D+00 1.10D+00 8.38D-01 E= -8421.20925119832 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.20925119832 IErMin=10 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.524D-02-0.506D-02-0.914D-02-0.263D-01-0.328D-01 Coeff-Com: 0.319D-01 0.206D+00 0.371D+00 0.469D+00 Coeff: 0.434D-03-0.524D-02-0.506D-02-0.914D-02-0.263D-01-0.328D-01 Coeff: 0.319D-01 0.206D+00 0.371D+00 0.469D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.27D-06 DE=-9.90D-10 OVMax= 1.28D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.02D+00 4.40D-01 5.53D-01 1.05D+00 CP: 1.59D+00 1.29D+00 1.12D+00 9.63D-01 7.92D-01 E= -8421.20925120054 Delta-E= -0.000000002226 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.20925120054 IErMin=11 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03 0.872D-03 0.392D-03-0.941D-03-0.104D-01-0.252D-01 Coeff-Com: -0.360D-02 0.637D-01 0.186D+00 0.309D+00 0.480D+00 Coeff: 0.160D-03 0.872D-03 0.392D-03-0.941D-03-0.104D-01-0.252D-01 Coeff: -0.360D-02 0.637D-01 0.186D+00 0.309D+00 0.480D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=1.65D-06 DE=-2.23D-09 OVMax= 3.48D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 6.66D-09 CP: 1.00D+00 1.02D+00 4.40D-01 5.52D-01 1.05D+00 CP: 1.60D+00 1.30D+00 1.12D+00 9.70D-01 8.48D-01 CP: 8.94D-01 E= -8421.20925120055 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -8421.20925120055 IErMin=12 ErrMin= 6.28D-08 ErrMax= 6.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-05 0.207D-02 0.160D-02 0.177D-02-0.115D-02-0.100D-01 Coeff-Com: -0.106D-01-0.499D-02 0.398D-01 0.991D-01 0.331D+00 0.551D+00 Coeff: 0.260D-05 0.207D-02 0.160D-02 0.177D-02-0.115D-02-0.100D-01 Coeff: -0.106D-01-0.499D-02 0.398D-01 0.991D-01 0.331D+00 0.551D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=1.07D-06 DE=-7.28D-12 OVMax= 2.63D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 3.83D-09 CP: 1.00D+00 1.02D+00 4.40D-01 5.52D-01 1.05D+00 CP: 1.59D+00 1.30D+00 1.12D+00 9.86D-01 8.57D-01 CP: 1.02D+00 8.43D-01 E= -8421.20925120027 Delta-E= 0.000000000284 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -8421.20925120055 IErMin=13 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-04 0.139D-02 0.114D-02 0.170D-02 0.214D-02-0.835D-03 Coeff-Com: -0.788D-02-0.208D-01-0.216D-01-0.102D-01 0.114D+00 0.451D+00 Coeff-Com: 0.490D+00 Coeff: -0.489D-04 0.139D-02 0.114D-02 0.170D-02 0.214D-02-0.835D-03 Coeff: -0.788D-02-0.208D-01-0.216D-01-0.102D-01 0.114D+00 0.451D+00 Coeff: 0.490D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=6.77D-07 DE= 2.84D-10 OVMax= 1.28D-06 SCF Done: E(UB97D) = -8421.20925120 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0081 S= 1.0027 = 0.000000000000E+00 KE= 8.403593116708D+03 PE=-4.206223523272D+04 EE= 1.420980157520D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0081, after 2.0000 Leave Link 502 at Fri Oct 6 17:44:42 2017, MaxMem= 2147483648 cpu: 9984.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 17:44:44 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 17:44:44 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 17:46:41 2017, MaxMem= 2147483648 cpu: 934.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.38213841D-02-3.67965029D-02-4.28094095D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.006413641 -0.009910256 -0.015730292 2 33 -0.006978896 0.007811504 -0.014852984 3 32 -0.000006017 -0.000444321 0.004402487 4 6 0.000504597 -0.000556576 0.002021423 5 6 0.000609772 0.000305889 -0.000681010 6 6 0.000002229 -0.000456141 -0.000116952 7 1 0.000045096 0.000167576 -0.000091725 8 6 0.000095238 0.000071046 0.000082728 9 1 0.000028080 0.000083946 0.000031136 10 6 0.000203285 -0.000041543 -0.000153431 11 1 -0.000007287 -0.000169484 0.000127089 12 6 -0.000651328 -0.001300162 0.000504621 13 6 -0.001957789 0.001098774 0.000381613 14 1 0.000307055 0.000081215 -0.000049699 15 6 0.000168008 -0.000817810 0.000256402 16 1 0.000109266 0.000109633 0.000044930 17 1 0.000363438 0.000660032 0.000041478 18 1 0.000009071 0.000087988 0.000494440 19 6 -0.000741032 0.000611116 0.000518788 20 1 0.000029598 -0.000762205 -0.000137715 21 1 -0.000745918 0.000249497 -0.000122257 22 1 0.000046856 -0.000194784 0.000002612 23 6 -0.000339027 -0.000144000 0.000512540 24 1 -0.002319093 0.000721587 0.000591639 25 6 -0.000166060 0.000335402 0.000119153 26 1 -0.000042373 0.000127222 -0.000047893 27 1 0.000162010 0.000045017 -0.000058916 28 1 -0.000083844 -0.000098150 0.000572642 29 6 -0.002537223 0.001352262 -0.000664605 30 1 -0.000077412 0.000349284 0.000269648 31 1 -0.001289599 0.000965647 -0.000300795 32 1 -0.000031678 0.000255115 -0.000020489 33 6 -0.007379667 -0.005344283 0.007537375 34 6 0.004019825 0.005229427 0.003969602 35 6 0.000869094 -0.001074545 0.000917592 36 1 -0.000286044 -0.000263087 -0.000083268 37 6 -0.000154832 0.001366164 0.000165714 38 1 -0.000165839 0.000193666 -0.000135458 39 6 0.000549521 -0.001700822 -0.001490406 40 1 0.000151106 -0.000152721 0.000277920 41 6 -0.002217314 0.006157211 -0.002844055 42 6 0.000774565 0.000870202 0.001182267 43 1 0.000357632 0.001487401 0.001245995 44 6 0.000511448 -0.000055060 -0.000596419 45 1 -0.000211094 -0.000155363 -0.000082080 46 1 -0.000042596 -0.000259979 -0.000090759 47 1 0.000296804 0.000158386 -0.000833211 48 6 0.001170455 0.001042913 0.000353683 49 1 -0.000126880 0.000285044 0.000544232 50 1 -0.000003671 0.000022633 -0.000184063 51 1 -0.000070991 -0.000284595 -0.000042994 52 6 0.000004092 -0.000759219 0.000087789 53 1 0.000852418 0.000797365 -0.000128919 54 6 0.000376814 -0.000039845 0.000153193 55 1 -0.000132642 -0.000151498 0.000199809 56 1 -0.000128756 -0.000181215 0.000125477 57 1 0.000393081 0.000174220 -0.000736787 58 6 0.000063514 0.000942830 -0.000586982 59 1 0.003745807 -0.002885922 0.000951541 60 1 0.000060207 -0.000095010 -0.000105689 61 1 0.000013890 -0.000285211 -0.000105470 62 6 0.000167978 0.000858339 0.001890977 63 6 -0.001134505 0.000128176 -0.000771383 64 6 0.000239551 0.000491388 -0.000192144 65 1 -0.000022867 -0.000169538 -0.000181332 66 6 -0.000318436 -0.000221819 -0.000030132 67 1 -0.000016213 -0.000095970 0.000035052 68 6 -0.000098343 0.000227283 -0.000386984 69 1 -0.000105858 -0.000040015 0.000073045 70 6 0.000484924 0.001552268 -0.000043425 71 6 0.001910938 -0.001242379 0.000512761 72 1 -0.000434311 -0.000291756 0.000167471 73 6 0.000017787 0.000524522 0.000298572 74 1 -0.000086346 -0.000121119 0.000004631 75 1 -0.000374139 -0.000522496 -0.000081898 76 1 0.000096212 0.000058450 0.000239295 77 6 0.000435612 -0.000136690 0.000336189 78 1 0.000105909 0.000822289 -0.000037661 79 1 0.000068286 -0.000070459 -0.000297919 80 1 -0.000157323 0.000117262 0.000000172 81 6 0.000210629 -0.000904980 0.000379158 82 1 0.002343586 -0.000943120 -0.000665276 83 6 0.006112030 0.004005517 0.006883970 84 6 -0.003149348 -0.003425756 0.002510411 85 6 -0.000775200 0.000943412 0.000528506 86 1 0.000288630 0.000217872 -0.000047343 87 6 -0.000072584 -0.001132942 0.000022897 88 1 0.000167881 -0.000179717 -0.000092818 89 6 -0.000613774 0.001453795 -0.001287514 90 1 -0.000125390 0.000104817 0.000153446 91 6 0.002097834 -0.004479019 -0.001810544 92 6 -0.000326548 -0.000926005 0.000726084 93 1 -0.000422608 -0.001697145 0.001411557 94 6 -0.000513723 0.000022296 -0.000455701 95 1 0.000255076 0.000041311 -0.000000460 96 1 -0.000029017 0.000200274 -0.000067300 97 1 0.000276621 -0.000128681 0.000971950 98 6 -0.001037627 -0.000916413 0.000506212 99 1 0.000884961 -0.000693471 0.000612750 100 1 -0.000081108 -0.000007535 -0.000172734 101 1 0.000103777 0.000256282 -0.000120361 102 6 0.000134689 0.000649402 0.000001413 103 1 -0.000604688 -0.000470065 0.000005146 104 6 -0.000108232 0.000265309 0.000197288 105 1 0.000143848 0.000181656 0.000203543 106 1 0.000069544 0.000183923 0.000015601 107 1 -0.000340832 -0.000281641 -0.000990684 108 6 -0.000288142 -0.000559481 0.000053327 109 1 -0.000570223 0.000830921 0.001362035 110 1 0.000023808 0.000048364 -0.000150976 111 1 0.000072670 0.000108408 -0.000038772 112 6 0.000043146 -0.000085401 -0.000237614 113 1 -0.000107339 0.000034895 -0.000069605 114 1 0.000716320 -0.000002617 0.000620882 115 1 0.000027656 -0.000236718 0.000155844 116 6 -0.000163452 0.000028118 -0.000209811 117 1 0.000018276 -0.000032981 -0.000069231 118 1 -0.000001458 -0.000016788 -0.000079268 119 1 0.000148840 0.000042757 0.000096468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015730292 RMS 0.001894255 Leave Link 716 at Fri Oct 6 17:46:41 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018795900 RMS 0.002519461 Search for a local minimum. Step number 2 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25195D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-02 DEPred=-1.90D-02 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 5.0454D-01 1.4498D+00 Trust test= 6.08D-01 RLast= 4.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00237 0.00241 0.00241 Eigenvalues --- 0.00245 0.00250 0.00346 0.00361 0.00379 Eigenvalues --- 0.00390 0.00394 0.00401 0.00410 0.00416 Eigenvalues --- 0.01215 0.01226 0.01259 0.01270 0.01282 Eigenvalues --- 0.01290 0.01327 0.01328 0.01340 0.01383 Eigenvalues --- 0.01395 0.01410 0.01730 0.01772 0.01816 Eigenvalues --- 0.01880 0.01994 0.02005 0.02017 0.02022 Eigenvalues --- 0.02108 0.02113 0.02117 0.02123 0.02125 Eigenvalues --- 0.02125 0.02136 0.02137 0.02154 0.02159 Eigenvalues --- 0.02164 0.02168 0.02186 0.02196 0.02201 Eigenvalues --- 0.02205 0.03579 0.03593 0.03595 0.03619 Eigenvalues --- 0.03673 0.03701 0.03711 0.03731 0.04871 Eigenvalues --- 0.04876 0.04889 0.04896 0.04897 0.04930 Eigenvalues --- 0.04935 0.04937 0.05292 0.05353 0.05357 Eigenvalues --- 0.05374 0.05395 0.05401 0.05405 0.05411 Eigenvalues --- 0.05426 0.05440 0.05443 0.05451 0.05452 Eigenvalues --- 0.05459 0.05463 0.05467 0.05468 0.05480 Eigenvalues --- 0.05484 0.05496 0.05503 0.05539 0.05541 Eigenvalues --- 0.05550 0.05555 0.05566 0.05568 0.05572 Eigenvalues --- 0.05576 0.05578 0.05581 0.05588 0.05589 Eigenvalues --- 0.05596 0.05600 0.05601 0.05612 0.05615 Eigenvalues --- 0.05620 0.05636 0.07808 0.08343 0.08512 Eigenvalues --- 0.08938 0.12462 0.12536 0.12602 0.12953 Eigenvalues --- 0.13933 0.14150 0.15972 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16545 0.16629 0.16675 Eigenvalues --- 0.16710 0.16782 0.16913 0.16940 0.16948 Eigenvalues --- 0.17964 0.18297 0.18365 0.18384 0.18414 Eigenvalues --- 0.18428 0.18489 0.18558 0.18636 0.19939 Eigenvalues --- 0.22072 0.22082 0.22084 0.22103 0.23413 Eigenvalues --- 0.23417 0.23421 0.23447 0.23806 0.24785 Eigenvalues --- 0.24830 0.24846 0.24859 0.24875 0.24881 Eigenvalues --- 0.24936 0.24942 0.24960 0.24965 0.24973 Eigenvalues --- 0.24979 0.24982 0.24989 0.24999 0.28036 Eigenvalues --- 0.28128 0.28209 0.28299 0.28320 0.28327 Eigenvalues --- 0.28342 0.28342 0.28351 0.28356 0.28404 Eigenvalues --- 0.28424 0.28522 0.28544 0.28547 0.28610 Eigenvalues --- 0.29262 0.29366 0.29490 0.29560 0.29597 Eigenvalues --- 0.29646 0.29737 0.29748 0.33718 0.33777 Eigenvalues --- 0.33781 0.33784 0.33790 0.33796 0.33802 Eigenvalues --- 0.33805 0.33807 0.33810 0.33811 0.33813 Eigenvalues --- 0.33822 0.33829 0.33840 0.33852 0.33852 Eigenvalues --- 0.33858 0.33871 0.33874 0.33881 0.33888 Eigenvalues --- 0.33894 0.33895 0.33898 0.33900 0.33906 Eigenvalues --- 0.33916 0.33925 0.33928 0.33932 0.33952 Eigenvalues --- 0.33994 0.33996 0.34000 0.34008 0.34023 Eigenvalues --- 0.34028 0.34044 0.34075 0.34086 0.34087 Eigenvalues --- 0.34099 0.34113 0.34157 0.34172 0.34231 Eigenvalues --- 0.34289 0.34302 0.34313 0.34320 0.34364 Eigenvalues --- 0.34486 0.34597 0.34724 0.34788 0.34915 Eigenvalues --- 0.34916 0.34918 0.34920 0.34921 0.34980 Eigenvalues --- 0.34987 0.35013 0.35022 0.35066 0.35134 Eigenvalues --- 0.35141 0.36571 0.38902 0.39395 0.39657 Eigenvalues --- 0.39931 0.40127 0.40734 0.40841 0.42771 Eigenvalues --- 0.42903 0.43269 0.43440 0.44588 0.45163 Eigenvalues --- 0.45176 0.45259 0.45277 0.45512 0.45555 Eigenvalues --- 0.45556 0.46330 0.46621 0.46785 0.46959 Eigenvalues --- 0.49944 RFO step: Lambda=-2.24297029D-02 EMin= 2.25761442D-03 Quartic linear search produced a step of -0.12476. Iteration 1 RMS(Cart)= 0.28281176 RMS(Int)= 0.00802262 Iteration 2 RMS(Cart)= 0.04153727 RMS(Int)= 0.00041041 Iteration 3 RMS(Cart)= 0.00058005 RMS(Int)= 0.00038450 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00038450 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038450 ITry= 1 IFail=0 DXMaxC= 1.45D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82714 -0.00246 -0.00723 0.02623 0.01899 4.84614 R2 3.77736 0.00638 0.00236 0.01591 0.01827 3.79563 R3 3.89209 -0.00752 -0.00243 -0.02450 -0.02693 3.86516 R4 4.82009 -0.00269 -0.00620 0.01807 0.01187 4.83196 R5 3.76273 0.00287 0.00262 -0.00352 -0.00091 3.76183 R6 3.86620 -0.00801 -0.00027 -0.04108 -0.04136 3.82484 R7 2.67878 0.00280 0.00015 0.00432 0.00445 2.68323 R8 2.68910 0.00910 0.00026 0.01521 0.01546 2.70456 R9 2.65309 -0.00091 0.00014 -0.00276 -0.00265 2.65043 R10 2.88879 -0.00204 -0.00006 -0.00469 -0.00475 2.88404 R11 2.05595 0.00019 0.00007 -0.00011 -0.00004 2.05591 R12 2.62908 -0.00312 -0.00025 -0.00376 -0.00402 2.62507 R13 2.05804 0.00000 0.00001 -0.00007 -0.00006 2.05799 R14 2.63460 -0.00232 -0.00009 -0.00352 -0.00357 2.63102 R15 2.05415 0.00010 0.00004 -0.00008 -0.00004 2.05411 R16 2.64681 0.00040 0.00014 -0.00017 0.00000 2.64681 R17 2.89268 -0.00160 0.00023 -0.00568 -0.00545 2.88723 R18 2.06786 0.00016 0.00001 0.00028 0.00029 2.06815 R19 2.91386 0.00019 0.00001 0.00039 0.00040 2.91427 R20 2.91237 -0.00052 0.00024 -0.00306 -0.00283 2.90955 R21 2.07537 -0.00004 -0.00004 0.00022 0.00018 2.07555 R22 2.07307 0.00055 -0.00003 0.00141 0.00138 2.07446 R23 2.07271 0.00048 -0.00002 0.00120 0.00118 2.07389 R24 2.07314 0.00078 -0.00014 0.00273 0.00259 2.07572 R25 2.07390 -0.00054 0.00013 -0.00211 -0.00199 2.07192 R26 2.07734 -0.00011 -0.00004 0.00007 0.00002 2.07736 R27 2.07191 -0.00229 -0.00022 -0.00340 -0.00363 2.06829 R28 2.90932 -0.00016 0.00010 -0.00113 -0.00103 2.90829 R29 2.92166 0.00004 -0.00013 0.00107 0.00093 2.92259 R30 2.07599 0.00009 -0.00002 0.00035 0.00033 2.07632 R31 2.07421 -0.00006 0.00004 -0.00041 -0.00038 2.07384 R32 2.07247 -0.00050 0.00006 -0.00150 -0.00145 2.07102 R33 2.07304 0.00014 -0.00015 0.00139 0.00124 2.07428 R34 2.07681 -0.00083 0.00006 -0.00226 -0.00220 2.07460 R35 2.07633 0.00018 0.00002 0.00023 0.00026 2.07659 R36 2.70576 -0.01088 0.00003 -0.02122 -0.02093 2.68482 R37 2.70755 -0.00250 -0.00033 -0.00283 -0.00283 2.70473 R38 2.64591 -0.00046 0.00124 -0.01002 -0.00883 2.63708 R39 2.88422 -0.00018 0.00009 -0.00107 -0.00098 2.88324 R40 2.05692 0.00028 -0.00007 0.00108 0.00101 2.05793 R41 2.63548 -0.00150 -0.00155 0.00963 0.00776 2.64324 R42 2.05795 -0.00016 0.00002 -0.00046 -0.00045 2.05750 R43 2.63381 -0.00031 0.00032 -0.00218 -0.00215 2.63166 R44 2.05518 0.00034 -0.00008 0.00129 0.00121 2.05639 R45 2.64358 0.00204 -0.00028 0.00556 0.00532 2.64890 R46 2.88847 0.00106 -0.00048 0.00614 0.00566 2.89413 R47 2.06212 0.00174 -0.00014 0.00481 0.00467 2.06679 R48 2.91111 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0.00032 -0.00036 0.00897 0.00861 -3.10026 D177 -0.18815 0.00002 -0.00008 0.00187 0.00180 -0.18635 D178 -2.23811 0.00034 0.00050 -0.00035 0.00015 -2.23796 D179 1.87503 -0.00040 0.00069 -0.00432 -0.00363 1.87140 D180 2.96388 0.00002 -0.00059 0.00261 0.00202 2.96590 D181 0.91392 0.00034 -0.00001 0.00039 0.00037 0.91429 D182 -1.25613 -0.00040 0.00018 -0.00358 -0.00341 -1.25954 D183 -3.14064 -0.00015 0.00058 -0.00628 -0.00568 3.13687 D184 0.02426 0.00016 0.00041 0.00007 0.00048 0.02474 D185 0.01177 -0.00001 0.00011 -0.00076 -0.00064 0.01112 D186 -3.10652 0.00030 -0.00007 0.00559 0.00552 -3.10100 D187 3.10164 -0.00045 0.00008 -0.00855 -0.00845 3.09319 D188 -0.03831 -0.00018 -0.00004 -0.00429 -0.00431 -0.04262 D189 -0.01663 -0.00014 -0.00010 -0.00220 -0.00228 -0.01891 D190 3.12660 0.00013 -0.00021 0.00207 0.00186 3.12846 D191 -0.01515 -0.00021 0.00014 -0.00140 -0.00129 -0.01644 D192 3.08858 -0.00078 0.00017 -0.01603 -0.01578 3.07280 D193 3.12807 0.00006 0.00002 0.00282 0.00281 3.13088 D194 -0.05139 -0.00051 0.00006 -0.01181 -0.01168 -0.06307 D195 -0.03244 -0.00058 0.00024 -0.02096 -0.02072 -0.05316 D196 -2.09127 -0.00133 -0.00017 -0.02549 -0.02567 -2.11694 D197 2.00593 -0.00065 0.00024 -0.02267 -0.02244 1.98349 D198 -3.13429 0.00015 0.00022 -0.00528 -0.00506 -3.13935 D199 1.09007 -0.00061 -0.00020 -0.00982 -0.01001 1.08006 D200 -1.09592 0.00007 0.00021 -0.00699 -0.00677 -1.10269 D201 -1.15696 0.00039 0.00000 0.00250 0.00250 -1.15446 D202 3.03845 0.00035 0.00007 0.00172 0.00178 3.04023 D203 0.94947 0.00031 -0.00020 0.00283 0.00262 0.95208 D204 3.04953 0.00003 0.00061 -0.00272 -0.00211 3.04742 D205 0.96174 -0.00001 0.00068 -0.00351 -0.00283 0.95892 D206 -1.12724 -0.00005 0.00041 -0.00240 -0.00199 -1.12922 D207 1.02443 -0.00033 0.00005 -0.00094 -0.00089 1.02354 D208 -1.06335 -0.00037 0.00012 -0.00173 -0.00161 -1.06496 D209 3.13085 -0.00041 -0.00015 -0.00062 -0.00077 3.13008 D210 -1.00246 0.00020 -0.00008 0.00148 0.00140 -1.00106 D211 -3.09537 0.00008 -0.00025 0.00125 0.00099 -3.09438 D212 1.09453 0.00003 -0.00007 -0.00024 -0.00032 1.09421 D213 1.07736 0.00007 0.00012 -0.00009 0.00003 1.07739 D214 -1.01556 -0.00005 -0.00006 -0.00032 -0.00038 -1.01593 D215 -3.10884 -0.00010 0.00012 -0.00181 -0.00168 -3.11052 D216 3.09155 -0.00001 0.00011 -0.00043 -0.00031 3.09124 D217 0.99864 -0.00013 -0.00006 -0.00066 -0.00072 0.99792 D218 -1.09464 -0.00018 0.00012 -0.00215 -0.00203 -1.09667 D219 -3.10521 0.00024 0.00020 0.00087 0.00107 -3.10413 D220 1.08999 0.00017 0.00017 0.00031 0.00048 1.09047 D221 -1.02037 0.00009 0.00027 -0.00103 -0.00076 -1.02113 D222 1.09806 -0.00011 -0.00014 -0.00138 -0.00153 1.09654 D223 -0.98992 -0.00018 -0.00017 -0.00194 -0.00212 -0.99204 D224 -3.10028 -0.00026 -0.00007 -0.00328 -0.00335 -3.10364 D225 -0.92612 -0.00004 -0.00018 -0.00107 -0.00125 -0.92737 D226 -3.01411 -0.00011 -0.00021 -0.00163 -0.00184 -3.01595 D227 1.15871 -0.00019 -0.00011 -0.00297 -0.00308 1.15564 D228 -0.98216 0.00014 -0.00026 0.00190 0.00165 -0.98051 D229 -3.08222 0.00015 -0.00013 0.00121 0.00108 -3.08113 D230 1.11283 0.00019 -0.00023 0.00218 0.00195 1.11478 D231 1.07519 -0.00012 -0.00017 0.00004 -0.00012 1.07507 D232 -1.02487 -0.00012 -0.00003 -0.00065 -0.00069 -1.02555 D233 -3.11301 -0.00008 -0.00014 0.00032 0.00018 -3.11283 D234 3.09593 0.00003 0.00006 0.00185 0.00191 3.09784 D235 0.99588 0.00003 0.00019 0.00115 0.00135 0.99722 D236 -1.09226 0.00007 0.00008 0.00213 0.00221 -1.09005 D237 -3.03837 -0.00278 0.00048 -0.05684 -0.05517 -3.09354 D238 0.17372 -0.00338 -0.00468 -0.05036 -0.05403 0.11969 D239 0.04770 0.00064 0.00413 0.00135 0.00547 0.05317 D240 -3.02339 0.00004 -0.00103 0.00783 0.00661 -3.01678 D241 3.04413 0.00161 -0.00073 0.05202 0.05276 3.09689 D242 -0.04207 -0.00039 -0.00049 0.00511 0.00592 -0.03615 D243 -0.04771 -0.00044 -0.00398 0.00250 -0.00183 -0.04954 D244 -3.13392 -0.00244 -0.00374 -0.04441 -0.04866 3.10060 D245 3.14050 -0.00020 -0.00238 0.00016 -0.00219 3.13831 D246 -0.01409 -0.00010 -0.00187 -0.00028 -0.00187 -0.01595 D247 -0.06586 -0.00034 0.00239 -0.00837 -0.00581 -0.07167 D248 3.06274 -0.00024 0.00289 -0.00881 -0.00548 3.05726 D249 -0.00252 -0.00054 0.00461 -0.02733 -0.02265 -0.02517 D250 -2.07584 -0.00001 0.00517 -0.02558 -0.02035 -2.09619 D251 2.04902 -0.00124 0.00613 -0.04233 -0.03611 2.01291 D252 -3.07503 -0.00091 -0.00045 -0.02002 -0.02055 -3.09558 D253 1.13484 -0.00038 0.00011 -0.01827 -0.01825 1.11659 D254 -1.02348 -0.00160 0.00107 -0.03502 -0.03401 -1.05750 D255 3.13266 0.00005 0.00036 0.00127 0.00144 3.13410 D256 -0.02017 -0.00037 -0.00059 -0.00395 -0.00471 -0.02488 D257 -0.02208 0.00015 0.00087 0.00082 0.00177 -0.02031 D258 3.10828 -0.00027 -0.00008 -0.00440 -0.00438 3.10390 D259 -3.12815 0.00081 0.00121 0.01370 0.01497 -3.11318 D260 0.02040 0.00045 0.00077 0.00763 0.00821 0.02861 D261 0.00222 0.00039 0.00026 0.00849 0.00883 0.01105 D262 -3.13241 0.00003 -0.00017 0.00242 0.00206 -3.13034 D263 0.01360 -0.00015 0.00155 -0.00724 -0.00525 0.00835 D264 3.10247 0.00196 0.00134 0.03786 0.03940 -3.14131 D265 -3.12105 -0.00051 0.00111 -0.01329 -0.01199 -3.13304 D266 -0.03218 0.00161 0.00090 0.03181 0.03266 0.00048 D267 -0.29603 0.00081 -0.00008 0.03401 0.03413 -0.26190 D268 -2.35090 0.00162 -0.00042 0.04477 0.04454 -2.30635 D269 1.74748 0.00234 -0.00024 0.04906 0.04907 1.79654 D270 2.90009 -0.00108 0.00016 -0.01185 -0.01193 2.88816 D271 0.84522 -0.00028 -0.00019 -0.00109 -0.00152 0.84370 D272 -1.33959 0.00045 -0.00001 0.00319 0.00301 -1.33659 D273 -1.03994 -0.00043 -0.00033 -0.00252 -0.00287 -1.04280 D274 -3.12020 -0.00050 -0.00028 -0.00361 -0.00391 -3.12410 D275 1.07294 -0.00058 -0.00002 -0.00591 -0.00594 1.06700 D276 -3.12826 0.00033 0.00034 0.00186 0.00221 -3.12605 D277 1.07467 0.00025 0.00040 0.00077 0.00117 1.07584 D278 -1.01538 0.00017 0.00066 -0.00153 -0.00086 -1.01624 D279 1.13153 0.00035 -0.00037 0.00570 0.00534 1.13687 D280 -0.94873 0.00027 -0.00032 0.00461 0.00430 -0.94443 D281 -3.03878 0.00019 -0.00006 0.00232 0.00227 -3.03651 D282 -0.96127 -0.00001 -0.00117 0.00626 0.00508 -0.95619 D283 -3.05768 0.00031 -0.00092 0.00816 0.00724 -3.05045 D284 1.14301 0.00002 -0.00048 0.00273 0.00225 1.14526 D285 1.10657 -0.00053 -0.00029 -0.00680 -0.00708 1.09949 D286 -0.98984 -0.00021 -0.00004 -0.00490 -0.00493 -0.99477 D287 -3.07233 -0.00050 0.00041 -0.01034 -0.00992 -3.08225 D288 3.13054 -0.00009 -0.00006 -0.00599 -0.00606 3.12448 D289 1.03413 0.00023 0.00019 -0.00409 -0.00390 1.03023 D290 -1.04836 -0.00005 0.00064 -0.00953 -0.00890 -1.05726 D291 -1.16380 -0.00080 0.00003 -0.00424 -0.00422 -1.16802 D292 3.03622 -0.00080 0.00002 -0.00424 -0.00423 3.03199 D293 0.94775 -0.00086 0.00044 -0.00713 -0.00670 0.94105 D294 3.04293 0.00024 0.00002 0.00175 0.00176 3.04469 D295 0.95976 0.00023 0.00001 0.00176 0.00176 0.96152 D296 -1.12870 0.00018 0.00043 -0.00114 -0.00071 -1.12942 D297 1.01558 0.00058 -0.00065 0.00402 0.00337 1.01895 D298 -1.06759 0.00057 -0.00066 0.00402 0.00337 -1.06422 D299 3.12713 0.00052 -0.00024 0.00113 0.00090 3.12803 D300 -1.02231 -0.00114 -0.00033 -0.00853 -0.00889 -1.03120 D301 -3.12124 -0.00120 0.00002 -0.01105 -0.01106 -3.13231 D302 1.06850 -0.00087 0.00012 -0.00823 -0.00815 1.06036 D303 1.03381 0.00036 -0.00070 0.00564 0.00497 1.03878 D304 -1.06512 0.00030 -0.00036 0.00313 0.00279 -1.06233 D305 3.12463 0.00063 -0.00026 0.00595 0.00571 3.13034 D306 3.05065 0.00034 0.00012 -0.00204 -0.00190 3.04875 D307 0.95171 0.00028 0.00047 -0.00455 -0.00408 0.94764 D308 -1.14172 0.00061 0.00057 -0.00173 -0.00116 -1.14288 Item Value Threshold Converged? Maximum Force 0.018796 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 1.445135 0.001800 NO RMS Displacement 0.312462 0.001200 NO Predicted change in Energy=-1.743300D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 17:46:42 2017, MaxMem= 2147483648 cpu: 8.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.36D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 2.000540 -0.224854 0.689958 2 33 0 -1.893403 0.185601 0.683108 3 32 0 0.053940 0.003159 -0.963896 4 6 0 3.527792 -1.301187 -0.047148 5 6 0 3.260850 -2.379862 -0.931080 6 6 0 4.334159 -3.136183 -1.424162 7 1 0 4.130614 -3.937202 -2.131660 8 6 0 5.641971 -2.884416 -1.029303 9 1 0 6.460879 -3.484948 -1.422694 10 6 0 5.893216 -1.880940 -0.097451 11 1 0 6.912378 -1.720831 0.244920 12 6 0 4.862335 -1.089324 0.424467 13 6 0 1.868730 -2.754736 -1.431740 14 1 0 1.114751 -2.228198 -0.838421 15 6 0 1.560323 -4.258067 -1.279599 16 1 0 2.184423 -4.871248 -1.943564 17 1 0 0.508364 -4.437260 -1.537162 18 1 0 1.727733 -4.591959 -0.247660 19 6 0 1.694937 -2.317028 -2.897611 20 1 0 1.857964 -1.237194 -3.015596 21 1 0 0.682296 -2.554618 -3.244345 22 1 0 2.418478 -2.843036 -3.536551 23 6 0 5.224926 -0.134670 1.560913 24 1 0 4.543096 0.721228 1.539556 25 6 0 6.649827 0.442810 1.492416 26 1 0 7.408804 -0.330161 1.675987 27 1 0 6.763553 1.208276 2.270537 28 1 0 6.857771 0.906280 0.521316 29 6 0 5.056432 -0.884138 2.903219 30 1 0 4.032381 -1.257194 3.033658 31 1 0 5.296962 -0.222914 3.745932 32 1 0 5.739556 -1.744260 2.935983 33 6 0 2.463381 1.731018 0.310719 34 6 0 3.188378 2.156811 -0.834533 35 6 0 3.457195 3.516075 -1.000401 36 1 0 4.015368 3.830511 -1.881031 37 6 0 3.004817 4.476471 -0.089645 38 1 0 3.223112 5.532336 -0.241119 39 6 0 2.237027 4.061742 0.995651 40 1 0 1.848104 4.807177 1.686474 41 6 0 1.947040 2.708732 1.219580 42 6 0 3.594268 1.205901 -1.956548 43 1 0 3.235636 0.202788 -1.708924 44 6 0 5.120684 1.121525 -2.139227 45 1 0 5.523905 2.101567 -2.428904 46 1 0 5.370294 0.396801 -2.926893 47 1 0 5.608600 0.802650 -1.216244 48 6 0 2.913628 1.597103 -3.285370 49 1 0 1.822254 1.659261 -3.164262 50 1 0 3.136896 0.846437 -4.056335 51 1 0 3.271836 2.570198 -3.644920 52 6 0 1.080803 2.361574 2.433923 53 1 0 0.671312 1.352049 2.293407 54 6 0 -0.135783 3.289890 2.601381 55 1 0 0.164907 4.307001 2.884442 56 1 0 -0.789188 2.903518 3.395515 57 1 0 -0.716264 3.349157 1.672078 58 6 0 1.926733 2.344375 3.720139 59 1 0 2.742660 1.625014 3.630432 60 1 0 1.312473 2.068754 4.590208 61 1 0 2.359045 3.338162 3.899730 62 6 0 -3.403535 1.302162 0.023128 63 6 0 -3.173453 2.444271 -0.784514 64 6 0 -4.279371 3.182041 -1.228607 65 1 0 -4.112427 4.040177 -1.876530 66 6 0 -5.577202 2.850930 -0.843819 67 1 0 -6.420818 3.441431 -1.197961 68 6 0 -5.784127 1.782070 0.024315 69 1 0 -6.791153 1.546609 0.364319 70 6 0 -4.714947 0.999408 0.479985 71 6 0 -1.784218 2.912358 -1.212249 72 1 0 -1.028816 2.354624 -0.649128 73 6 0 -1.543843 4.402256 -0.896730 74 1 0 -2.197253 5.052822 -1.493645 75 1 0 -0.501439 4.658202 -1.127381 76 1 0 -1.728336 4.613308 0.164464 77 6 0 -1.539344 2.627372 -2.705944 78 1 0 -1.657520 1.559467 -2.934772 79 1 0 -0.520170 2.926244 -2.982308 80 1 0 -2.253499 3.190100 -3.323720 81 6 0 -5.034240 -0.091015 1.501079 82 1 0 -4.105784 -0.608968 1.758603 83 6 0 -2.506990 -1.679447 0.191414 84 6 0 -3.244817 -1.961790 -0.986492 85 6 0 -3.676262 -3.270451 -1.215326 86 1 0 -4.244979 -3.479498 -2.120250 87 6 0 -3.384271 -4.309470 -0.325319 88 1 0 -3.736734 -5.320999 -0.520194 89 6 0 -2.617052 -4.034039 0.804620 90 1 0 -2.363030 -4.842255 1.488066 91 6 0 -2.162692 -2.737412 1.084402 92 6 0 -3.512119 -0.914159 -2.064687 93 1 0 -3.069554 0.032106 -1.742219 94 6 0 -5.012170 -0.656125 -2.301209 95 1 0 -5.516166 -1.580719 -2.613833 96 1 0 -5.140900 0.090650 -3.097033 97 1 0 -5.498503 -0.280217 -1.397703 98 6 0 -2.819979 -1.298735 -3.388881 99 1 0 -1.746115 -1.467951 -3.234091 100 1 0 -2.944124 -0.491396 -4.124094 101 1 0 -3.254366 -2.214094 -3.811127 102 6 0 -1.324944 -2.533218 2.350645 103 1 0 -0.837369 -1.550735 2.291427 104 6 0 -0.188311 -3.562318 2.489118 105 1 0 -0.577840 -4.575169 2.654601 106 1 0 0.444375 -3.302277 3.348769 107 1 0 0.438401 -3.577817 1.589169 108 6 0 -2.212148 -2.533189 3.614122 109 1 0 -2.968608 -1.741295 3.570024 110 1 0 -1.602696 -2.376594 4.515959 111 1 0 -2.731949 -3.495852 3.710496 112 6 0 -6.001929 -1.159844 0.964371 113 1 0 -6.221401 -1.891201 1.753880 114 1 0 -5.565337 -1.692327 0.114533 115 1 0 -6.950435 -0.704996 0.646843 116 6 0 -5.571218 0.535557 2.804653 117 1 0 -4.859830 1.266375 3.211303 118 1 0 -5.740941 -0.246910 3.556923 119 1 0 -6.524145 1.051127 2.626223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756508 0.0417320 0.0362794 Leave Link 202 at Fri Oct 6 17:46:43 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10936.1658922150 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3206792428 Hartrees. Nuclear repulsion after empirical dispersion term = 10935.8452129722 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 17:46:43 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.78D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.63D-07 NDBF= 7492 NBFD= 7492 NRank= 7425 NBFDU= 7425 S*AI*S= 14.8688464261 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1534 1538 1553 1558 1568 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 17:54:04 2017, MaxMem= 2147483648 cpu: 3533.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 17:54:05 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.015893 0.003448 0.005769 Ang= -1.98 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0087 S= 1.0029 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25158120616 Leave Link 401 at Fri Oct 6 17:54:46 2017, MaxMem= 2147483648 cpu: 333.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.98725573720 DIIS: error= 6.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.98725573720 IErMin= 1 ErrMin= 6.88D-03 ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-01 BMatP= 5.26D-01 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.429 Goal= None Shift= 0.000 Gap= 0.475 Goal= None Shift= 0.000 GapD= 0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.05D-04 MaxDP=2.72D-02 OVMax= 1.24D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.04D-04 CP: 9.96D-01 E= -8421.20104151736 Delta-E= -0.213785780161 Rises=F Damp=F DIIS: error= 1.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20104151736 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 5.26D-01 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.297D-01 0.970D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.294D-01 0.971D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=6.60D-02 DE=-2.14D-01 OVMax= 9.42D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.64D-04 CP: 9.95D-01 9.37D-01 E= -8421.17519407579 Delta-E= 0.025847441568 Rises=F Damp=F DIIS: error= 2.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20104151736 IErMin= 2 ErrMin= 1.00D-03 ErrMax= 2.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-02 BMatP= 1.39D-02 IDIUse=3 WtCom= 1.59D-01 WtEn= 8.41D-01 Coeff-Com: -0.608D-03 0.727D+00 0.273D+00 Coeff-En: 0.000D+00 0.810D+00 0.190D+00 Coeff: -0.964D-04 0.797D+00 0.203D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.92D-05 MaxDP=3.89D-02 DE= 2.58D-02 OVMax= 6.04D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.58D-05 CP: 9.95D-01 9.69D-01 4.85D-01 E= -8421.20372311606 Delta-E= -0.028529040268 Rises=F Damp=F DIIS: error= 6.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20372311606 IErMin= 4 ErrMin= 6.56D-04 ErrMax= 6.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-03 BMatP= 1.39D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03 Coeff-Com: -0.149D-02 0.411D+00 0.253D-01 0.565D+00 Coeff-En: 0.000D+00 0.334D+00 0.000D+00 0.666D+00 Coeff: -0.148D-02 0.411D+00 0.252D-01 0.566D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=1.35D-02 DE=-2.85D-02 OVMax= 1.83D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.32D-05 CP: 9.95D-01 9.83D-01 3.03D-01 8.93D-01 E= -8421.20538558286 Delta-E= -0.001662466802 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20538558286 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 5.38D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.888D-03 0.214D+00-0.720D-02 0.390D+00 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-03 0.213D+00-0.719D-02 0.390D+00 0.405D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=3.16D-03 DE=-1.66D-03 OVMax= 1.61D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 8.63D-06 CP: 9.95D-01 9.83D-01 3.15D-01 9.37D-01 5.47D-01 E= -8421.20542266773 Delta-E= -0.000037084868 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20542266773 IErMin= 6 ErrMin= 8.55D-05 ErrMax= 8.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 2.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03 0.869D-01-0.120D-01 0.205D+00 0.363D+00 0.358D+00 Coeff: -0.383D-03 0.869D-01-0.120D-01 0.205D+00 0.363D+00 0.358D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=2.17D-03 DE=-3.71D-05 OVMax= 1.22D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 3.58D-06 CP: 9.95D-01 9.83D-01 3.16D-01 9.27D-01 8.39D-01 CP: 4.09D-01 E= -8421.20545055683 Delta-E= -0.000027889102 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20545055683 IErMin= 7 ErrMin= 4.79D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 1.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.172D-01-0.943D-02 0.767D-01 0.219D+00 0.333D+00 Coeff-Com: 0.363D+00 Coeff: -0.999D-04 0.172D-01-0.943D-02 0.767D-01 0.219D+00 0.333D+00 Coeff: 0.363D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=7.79D-04 DE=-2.79D-05 OVMax= 4.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.20715451545 Delta-E= -0.001703958620 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20715451545 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=7.79D-04 DE=-1.70D-03 OVMax= 2.51D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -8421.20715764067 Delta-E= -0.000003125224 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20715764067 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D+00 0.624D+00 Coeff: 0.376D+00 0.624D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=1.40D-03 DE=-3.13D-06 OVMax= 7.78D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.46D-06 CP: 1.00D+00 9.95D-01 E= -8421.20713760942 Delta-E= 0.000020031253 Rises=F Damp=F DIIS: error= 9.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20715764067 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 9.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-05 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-01 0.633D+00 0.328D+00 Coeff: 0.389D-01 0.633D+00 0.328D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=1.45D-03 DE= 2.00D-05 OVMax= 7.94D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.02D+00 1.89D-01 E= -8421.20716222317 Delta-E= -0.000024613753 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20716222317 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-03 0.462D+00 0.269D+00 0.270D+00 Coeff: -0.669D-03 0.462D+00 0.269D+00 0.270D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=4.56D-04 DE=-2.46D-05 OVMax= 2.60D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.02D+00 3.75D-01 4.17D-01 E= -8421.20716516636 Delta-E= -0.000002943187 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20716516636 IErMin= 5 ErrMin= 7.53D-06 ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 9.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.256D+00 0.154D+00 0.198D+00 0.396D+00 Coeff: -0.529D-02 0.256D+00 0.154D+00 0.198D+00 0.396D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=6.13D-05 DE=-2.94D-06 OVMax= 3.31D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.03D+00 3.49D-01 4.51D-01 7.41D-01 E= -8421.20716531449 Delta-E= -0.000000148124 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20716531449 IErMin= 6 ErrMin= 3.34D-06 ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.623D-01 0.388D-01 0.660D-01 0.261D+00 0.575D+00 Coeff: -0.328D-02 0.623D-01 0.388D-01 0.660D-01 0.261D+00 0.575D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.04D-05 DE=-1.48D-07 OVMax= 6.75D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.03D+00 3.50D-01 4.50D-01 8.01D-01 CP: 9.27D-01 E= -8421.20716533101 Delta-E= -0.000000016527 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20716533101 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03-0.300D-01-0.168D-01-0.773D-02 0.845D-01 0.448D+00 Coeff-Com: 0.523D+00 Coeff: -0.883D-03-0.300D-01-0.168D-01-0.773D-02 0.845D-01 0.448D+00 Coeff: 0.523D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=2.38D-05 DE=-1.65D-08 OVMax= 4.71D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.32D-08 CP: 1.00D+00 1.03D+00 3.53D-01 4.55D-01 8.35D-01 CP: 1.06D+00 8.86D-01 E= -8421.20716534079 Delta-E= -0.000000009775 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.20716534079 IErMin= 8 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.440D-01-0.262D-01-0.286D-01-0.466D-01 0.732D-01 Coeff-Com: 0.359D+00 0.712D+00 Coeff: 0.517D-03-0.440D-01-0.262D-01-0.286D-01-0.466D-01 0.732D-01 Coeff: 0.359D+00 0.712D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=7.57D-06 DE=-9.78D-09 OVMax= 3.24D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.03D+00 3.52D-01 4.63D-01 8.65D-01 CP: 1.13D+00 1.09D+00 1.09D+00 E= -8421.20716534337 Delta-E= -0.000000002583 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.20716534337 IErMin= 9 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.249D-01-0.152D-01-0.203D-01-0.672D-01-0.963D-01 Coeff-Com: 0.109D+00 0.570D+00 0.544D+00 Coeff: 0.694D-03-0.249D-01-0.152D-01-0.203D-01-0.672D-01-0.963D-01 Coeff: 0.109D+00 0.570D+00 0.544D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=7.20D-06 DE=-2.58D-09 OVMax= 2.42D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.03D+00 3.52D-01 4.66D-01 8.72D-01 CP: 1.16D+00 1.22D+00 1.25D+00 9.38D-01 E= -8421.20716534511 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.20716534511 IErMin=10 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.679D-02-0.423D-02-0.815D-02-0.387D-01-0.966D-01 Coeff-Com: -0.264D-01 0.222D+00 0.429D+00 0.529D+00 Coeff: 0.449D-03-0.679D-02-0.423D-02-0.815D-02-0.387D-01-0.966D-01 Coeff: -0.264D-01 0.222D+00 0.429D+00 0.529D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=6.75D-06 DE=-1.74D-09 OVMax= 8.66D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.03D+00 3.52D-01 4.64D-01 8.76D-01 CP: 1.19D+00 1.23D+00 1.35D+00 1.20D+00 7.94D-01 E= -8421.20716534658 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.20716534658 IErMin=11 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03 0.744D-03 0.393D-03-0.155D-02-0.131D-01-0.486D-01 Coeff-Com: -0.417D-01 0.403D-01 0.187D+00 0.371D+00 0.505D+00 Coeff: 0.147D-03 0.744D-03 0.393D-03-0.155D-02-0.131D-01-0.486D-01 Coeff: -0.417D-01 0.403D-01 0.187D+00 0.371D+00 0.505D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=2.41D-06 DE=-1.47D-09 OVMax= 3.97D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 5.23D-09 CP: 1.00D+00 1.03D+00 3.52D-01 4.64D-01 8.75D-01 CP: 1.18D+00 1.25D+00 1.37D+00 1.23D+00 9.35D-01 CP: 8.19D-01 E= -8421.20716534580 Delta-E= 0.000000000779 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -8421.20716534658 IErMin=12 ErrMin= 4.09D-08 ErrMax= 4.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04 0.173D-02 0.103D-02 0.444D-03-0.136D-02-0.136D-01 Coeff-Com: -0.215D-01-0.158D-01 0.396D-01 0.143D+00 0.324D+00 0.543D+00 Coeff: 0.109D-04 0.173D-02 0.103D-02 0.444D-03-0.136D-02-0.136D-01 Coeff: -0.215D-01-0.158D-01 0.396D-01 0.143D+00 0.324D+00 0.543D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=6.11D-07 DE= 7.79D-10 OVMax= 1.34D-06 SCF Done: E(UB97D) = -8421.20716535 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0073 S= 1.0024 = 0.000000000000E+00 KE= 8.403634823097D+03 PE=-4.187857722866D+04 EE= 1.411789002724D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0073, after 2.0000 Leave Link 502 at Fri Oct 6 18:14:40 2017, MaxMem= 2147483648 cpu: 9358.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 18:14:42 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 18:14:42 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 18:16:37 2017, MaxMem= 2147483648 cpu: 914.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-8.04224842D-03-1.98452463D-02-5.63421341D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.003881948 -0.011093731 0.000244195 2 33 -0.007729986 0.007407226 -0.001516650 3 32 0.001832077 -0.001502885 0.004235863 4 6 -0.001843026 0.002498645 0.003226308 5 6 0.000147599 -0.000602345 0.000317668 6 6 -0.000279402 0.000297118 -0.000711990 7 1 -0.000055180 0.000228041 0.000102540 8 6 -0.000664604 0.000571535 -0.000201957 9 1 -0.000021766 -0.000169901 -0.000241124 10 6 0.000606899 0.001748614 -0.000197125 11 1 0.000425576 0.000744206 -0.000845710 12 6 0.001819893 0.000873677 -0.001653837 13 6 -0.004674421 0.003797188 -0.001666640 14 1 -0.000700249 0.001703103 0.000087356 15 6 0.000395425 -0.000604589 0.000660271 16 1 0.000215206 -0.000014200 0.000039930 17 1 0.000066883 0.000415373 -0.000027588 18 1 -0.000022599 -0.000049255 0.000057013 19 6 -0.000293389 -0.000480127 -0.000183514 20 1 -0.000094429 0.000379497 0.000080999 21 1 0.001176754 0.000112285 -0.000790001 22 1 0.000288708 -0.000264375 0.000066569 23 6 0.001984781 0.000556446 0.000207272 24 1 0.002817283 -0.000067055 0.000501970 25 6 -0.000332248 -0.001535242 -0.000230653 26 1 0.000251535 -0.000907496 0.000533468 27 1 -0.000103755 -0.000019450 0.000096861 28 1 -0.000061221 -0.000310881 -0.000482501 29 6 0.002670132 -0.000204108 0.000550877 30 1 0.000198504 -0.000326766 -0.000587332 31 1 0.000226780 -0.000805994 0.000564346 32 1 0.000059064 -0.000125890 -0.000338240 33 6 -0.000411506 -0.000717338 0.006454089 34 6 0.002124540 0.007963214 0.001662661 35 6 -0.000330670 -0.007216441 0.000204603 36 1 -0.000187219 -0.000336313 -0.000122895 37 6 -0.001396381 0.005082395 -0.002581668 38 1 -0.000296755 0.000163982 -0.000117014 39 6 -0.000268235 -0.001184583 0.000511024 40 1 -0.000235437 0.000217907 0.000124513 41 6 -0.001300082 0.004490122 -0.002753510 42 6 0.000598840 0.000736782 -0.001780092 43 1 -0.001291909 -0.003048399 -0.001257179 44 6 0.001469020 -0.000914570 -0.001347325 45 1 -0.000546036 -0.000274828 -0.000127694 46 1 0.000329287 -0.000415892 0.000274368 47 1 -0.000382586 0.000150340 0.000722544 48 6 0.001474978 0.000250862 0.000276134 49 1 -0.000554728 0.000226188 0.000359879 50 1 -0.000103971 -0.000030341 0.000062599 51 1 -0.000084594 -0.000710962 -0.000192870 52 6 -0.000168547 0.002659648 -0.000401437 53 1 -0.000562542 0.000033627 -0.000122678 54 6 0.001499877 0.000262905 -0.001364374 55 1 0.000120812 -0.000313145 -0.000065848 56 1 -0.000357342 0.000117817 -0.000321565 57 1 -0.000108360 0.000160553 0.000705191 58 6 0.001415271 -0.000744654 0.000261306 59 1 -0.003629207 0.002100966 0.000048450 60 1 0.000016032 -0.000267160 -0.000770004 61 1 -0.000181308 -0.000165201 0.000232169 62 6 0.000492456 -0.003754263 0.005681591 63 6 0.000374618 -0.000983457 0.000713095 64 6 -0.000239469 0.000109716 -0.000245003 65 1 0.000106252 -0.000275956 -0.000138511 66 6 0.000661519 0.000137240 0.000263359 67 1 0.000005076 0.000029295 -0.000103021 68 6 -0.000379030 -0.002721581 0.000384557 69 1 0.000003699 0.000051479 -0.000023179 70 6 -0.001499952 -0.002296297 0.001779574 71 6 0.003388839 -0.002213268 -0.000509453 72 1 0.000345562 -0.001058556 0.000315169 73 6 -0.000090608 0.000276524 -0.000213770 74 1 -0.000069707 0.000134966 -0.000064645 75 1 -0.000077098 -0.000338590 0.000377184 76 1 0.000043496 -0.000135929 -0.000502311 77 6 0.000260491 0.000458359 0.000039084 78 1 0.000124702 -0.000087595 0.000249955 79 1 -0.000263981 -0.000125755 -0.000566283 80 1 -0.000193428 0.000080995 0.000046702 81 6 -0.001696068 0.000606217 0.000809074 82 1 0.000277243 0.000400682 0.000879242 83 6 -0.000320702 0.001457286 0.006455368 84 6 -0.002782613 -0.006503109 -0.000019625 85 6 0.000528742 0.005953071 0.000138009 86 1 0.000066304 0.000215685 -0.000115195 87 6 0.000844711 -0.004698478 -0.002212740 88 1 0.000045961 -0.000141082 -0.000210769 89 6 0.000351545 0.000656819 0.000260178 90 1 0.000202019 -0.000116920 0.000046435 91 6 0.000752103 -0.003128013 -0.001829761 92 6 -0.000578000 0.000223378 -0.002819218 93 1 0.000462880 0.004282188 -0.003040651 94 6 -0.000671342 0.000887274 -0.001705317 95 1 0.000403208 0.000503539 -0.000437014 96 1 -0.000205701 0.000337729 0.000248685 97 1 -0.001004400 0.001552077 -0.005577328 98 6 -0.000537430 0.000248309 0.000453396 99 1 -0.000561552 -0.000115904 0.000418505 100 1 0.000075383 0.000064490 0.000065429 101 1 -0.000063834 0.000662708 -0.000301425 102 6 0.000179147 -0.002407429 0.000084341 103 1 0.000684982 0.000019605 0.000046996 104 6 -0.000992801 0.000248360 -0.000616935 105 1 -0.000099019 0.000235327 0.000035798 106 1 0.000273071 -0.000061689 -0.000214971 107 1 -0.000048736 0.000059852 -0.000275029 108 6 -0.000177275 0.000213544 -0.000818513 109 1 0.001004945 -0.000890323 -0.000811546 110 1 -0.000165161 0.000199806 -0.000621990 111 1 0.000103331 0.000388749 0.000186952 112 6 0.000586569 0.000708655 0.001449024 113 1 0.000088559 -0.000154385 0.000143624 114 1 0.000997202 0.000568447 0.002079972 115 1 0.000003151 0.000189100 -0.000044418 116 6 -0.000006364 -0.000537778 0.000047529 117 1 -0.000017958 -0.000004424 -0.000218803 118 1 -0.000022618 0.000137408 0.000004083 119 1 0.000187062 -0.000074247 0.000082489 ------------------------------------------------------------------- Cartesian Forces: Max 0.011093731 RMS 0.001704807 Leave Link 716 at Fri Oct 6 18:16:37 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030832378 RMS 0.004325509 Search for a local minimum. Step number 3 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43255D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.09D-03 DEPred=-1.74D-02 R=-1.20D-01 Trust test=-1.20D-01 RLast= 6.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58438. Iteration 1 RMS(Cart)= 0.17527465 RMS(Int)= 0.00300531 Iteration 2 RMS(Cart)= 0.01232368 RMS(Int)= 0.00010098 Iteration 3 RMS(Cart)= 0.00004625 RMS(Int)= 0.00010043 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010043 ITry= 1 IFail=0 DXMaxC= 8.52D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84614 -0.00530 -0.01110 0.00000 -0.01110 4.83504 R2 3.79563 0.00019 -0.01067 0.00000 -0.01067 3.78495 R3 3.86516 -0.00743 0.01574 0.00000 0.01574 3.88090 R4 4.83196 -0.00627 -0.00694 0.00000 -0.00694 4.82502 R5 3.76183 0.00326 0.00053 0.00000 0.00053 3.76236 R6 3.82484 0.00279 0.02417 0.00000 0.02417 3.84901 R7 2.68323 0.00522 -0.00260 0.00000 -0.00260 2.68064 R8 2.70456 -0.01062 -0.00903 0.00000 -0.00903 2.69553 R9 2.65043 0.00194 0.00155 0.00000 0.00156 2.65199 R10 2.88404 -0.00075 0.00277 0.00000 0.00277 2.88681 R11 2.05591 0.00011 0.00002 0.00000 0.00002 2.05593 R12 2.62507 0.00084 0.00235 0.00000 0.00235 2.62741 R13 2.05799 0.00003 0.00003 0.00000 0.00003 2.05802 R14 2.63102 0.00019 0.00209 0.00000 0.00208 2.63310 R15 2.05411 -0.00086 0.00002 0.00000 0.00002 2.05413 R16 2.64681 0.00041 0.00000 0.00000 -0.00001 2.64680 R17 2.88723 0.00191 0.00319 0.00000 0.00319 2.89042 R18 2.06815 -0.00115 -0.00017 0.00000 -0.00017 2.06798 R19 2.91427 -0.00012 -0.00024 0.00000 -0.00024 2.91403 R20 2.90955 0.00103 0.00165 0.00000 0.00165 2.91120 R21 2.07555 -0.00017 -0.00011 0.00000 -0.00011 2.07545 R22 2.07446 0.00019 -0.00081 0.00000 -0.00081 2.07365 R23 2.07389 0.00004 -0.00069 0.00000 -0.00069 2.07320 R24 2.07572 -0.00038 -0.00151 0.00000 -0.00151 2.07421 R25 2.07192 0.00132 0.00116 0.00000 0.00116 2.07308 R26 2.07736 -0.00035 -0.00001 0.00000 -0.00001 2.07735 R27 2.06829 0.00207 0.00212 0.00000 0.00212 2.07041 R28 2.90829 0.00160 0.00060 0.00000 0.00060 2.90889 R29 2.92259 -0.00041 -0.00054 0.00000 -0.00054 2.92205 R30 2.07632 -0.00064 -0.00019 0.00000 -0.00019 2.07612 R31 2.07384 0.00008 0.00022 0.00000 0.00022 2.07406 R32 2.07102 0.00058 0.00084 0.00000 0.00084 2.07187 R33 2.07428 -0.00006 -0.00073 0.00000 -0.00073 2.07356 R34 2.07460 0.00091 0.00129 0.00000 0.00129 2.07589 R35 2.07659 -0.00014 -0.00015 0.00000 -0.00015 2.07644 R36 2.68482 0.00219 0.01223 0.00000 0.01217 2.69700 R37 2.70473 -0.01052 0.00165 0.00000 0.00157 2.70630 R38 2.63708 0.00429 0.00516 0.00000 0.00518 2.64226 R39 2.88324 -0.00057 0.00057 0.00000 0.00057 2.88381 R40 2.05793 0.00030 -0.00059 0.00000 -0.00059 2.05734 R41 2.64324 -0.00420 -0.00454 0.00000 -0.00446 2.63878 R42 2.05750 -0.00012 0.00026 0.00000 0.00026 2.05776 R43 2.63166 0.00014 0.00126 0.00000 0.00132 2.63298 R44 2.05639 -0.00017 -0.00071 0.00000 -0.00071 2.05568 R45 2.64890 -0.00060 -0.00311 0.00000 -0.00312 2.64578 R46 2.89413 -0.00140 -0.00331 0.00000 -0.00331 2.89082 R47 2.06679 -0.00346 -0.00273 0.00000 -0.00273 2.06406 R48 2.90946 -0.00069 0.00096 0.00000 0.00096 2.91042 R49 2.91660 -0.00004 0.00036 0.00000 0.00036 2.91696 R50 2.07611 0.00042 -0.00003 0.00000 -0.00003 2.07608 R51 2.07693 -0.00056 -0.00051 0.00000 -0.00051 2.07642 R52 2.06287 0.00083 0.00115 0.00000 0.00115 2.06401 R53 2.07838 -0.00049 -0.00128 0.00000 -0.00128 2.07710 R54 2.07675 -0.00003 -0.00035 0.00000 -0.00035 2.07640 R55 2.07397 0.00074 0.00011 0.00000 0.00011 2.07408 R56 2.07575 -0.00009 -0.00296 0.00000 -0.00296 2.07279 R57 2.90913 0.00078 -0.00059 0.00000 -0.00059 2.90854 R58 2.90935 0.00104 0.00359 0.00000 0.00359 2.91294 R59 2.07445 0.00027 0.00006 0.00000 0.00006 2.07451 R60 2.07601 -0.00038 -0.00047 0.00000 -0.00047 2.07554 R61 2.07360 -0.00065 -0.00108 0.00000 -0.00108 2.07252 R62 2.06254 0.00417 0.00601 0.00000 0.00601 2.06855 R63 2.07896 -0.00069 -0.00051 0.00000 -0.00051 2.07845 R64 2.07591 0.00024 0.00005 0.00000 0.00005 2.07596 R65 2.67891 0.00470 -0.00069 0.00000 -0.00069 2.67822 R66 2.68592 0.00156 -0.00327 0.00000 -0.00327 2.68266 R67 2.64870 0.00061 0.00092 0.00000 0.00093 2.64963 R68 2.88580 -0.00149 0.00151 0.00000 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-0.00171 -1.33830 D273 -1.04280 0.00281 0.00168 0.00000 0.00168 -1.04112 D274 -3.12410 0.00352 0.00228 0.00000 0.00229 -3.12182 D275 1.06700 0.00341 0.00347 0.00000 0.00348 1.07048 D276 -3.12605 -0.00249 -0.00129 0.00000 -0.00129 -3.12734 D277 1.07584 -0.00178 -0.00068 0.00000 -0.00068 1.07515 D278 -1.01624 -0.00189 0.00050 0.00000 0.00050 -1.01574 D279 1.13687 -0.00153 -0.00312 0.00000 -0.00313 1.13375 D280 -0.94443 -0.00082 -0.00251 0.00000 -0.00252 -0.94695 D281 -3.03651 -0.00093 -0.00133 0.00000 -0.00133 -3.03784 D282 -0.95619 0.00146 -0.00297 0.00000 -0.00297 -0.95916 D283 -3.05045 0.00156 -0.00423 0.00000 -0.00423 -3.05468 D284 1.14526 0.00139 -0.00131 0.00000 -0.00131 1.14395 D285 1.09949 -0.00069 0.00414 0.00000 0.00413 1.10363 D286 -0.99477 -0.00058 0.00288 0.00000 0.00287 -0.99189 D287 -3.08225 -0.00075 0.00580 0.00000 0.00579 -3.07646 D288 3.12448 -0.00101 0.00354 0.00000 0.00354 3.12803 D289 1.03023 -0.00090 0.00228 0.00000 0.00228 1.03251 D290 -1.05726 -0.00107 0.00520 0.00000 0.00520 -1.05206 D291 -1.16802 0.00032 0.00247 0.00000 0.00247 -1.16555 D292 3.03199 0.00029 0.00247 0.00000 0.00247 3.03446 D293 0.94105 0.00034 0.00391 0.00000 0.00391 0.94497 D294 3.04469 0.00011 -0.00103 0.00000 -0.00103 3.04366 D295 0.96152 0.00008 -0.00103 0.00000 -0.00103 0.96049 D296 -1.12942 0.00012 0.00042 0.00000 0.00042 -1.12900 D297 1.01895 -0.00052 -0.00197 0.00000 -0.00197 1.01698 D298 -1.06422 -0.00054 -0.00197 0.00000 -0.00197 -1.06619 D299 3.12803 -0.00050 -0.00053 0.00000 -0.00053 3.12750 D300 -1.03120 0.00026 0.00519 0.00000 0.00520 -1.02600 D301 -3.13231 0.00029 0.00647 0.00000 0.00647 -3.12584 D302 1.06036 0.00025 0.00476 0.00000 0.00477 1.06513 D303 1.03878 -0.00037 -0.00290 0.00000 -0.00291 1.03587 D304 -1.06233 -0.00034 -0.00163 0.00000 -0.00164 -1.06397 D305 3.13034 -0.00038 -0.00334 0.00000 -0.00334 3.12699 D306 3.04875 0.00022 0.00111 0.00000 0.00111 3.04986 D307 0.94764 0.00024 0.00238 0.00000 0.00238 0.95002 D308 -1.14288 0.00021 0.00068 0.00000 0.00068 -1.14221 Item Value Threshold Converged? Maximum Force 0.030832 0.000450 NO RMS Force 0.004326 0.000300 NO Maximum Displacement 0.851865 0.001800 NO RMS Displacement 0.182228 0.001200 NO Predicted change in Energy=-2.493078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 18:16:38 2017, MaxMem= 2147483648 cpu: 6.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.31D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.944632 -0.268139 0.724115 2 33 0 -1.877103 0.276714 0.728161 3 32 0 0.033621 0.040587 -0.948940 4 6 0 3.448768 -1.340807 -0.049585 5 6 0 3.184408 -2.462633 -0.876541 6 6 0 4.266150 -3.216552 -1.357064 7 1 0 4.068623 -4.056273 -2.020008 8 6 0 5.576062 -2.915484 -1.001241 9 1 0 6.400925 -3.514918 -1.383767 10 6 0 5.824903 -1.856220 -0.130874 11 1 0 6.848273 -1.646856 0.169875 12 6 0 4.784255 -1.061659 0.366600 13 6 0 1.786457 -2.888615 -1.321450 14 1 0 1.040345 -2.357848 -0.722153 15 6 0 1.520525 -4.392246 -1.106375 16 1 0 2.138083 -5.012829 -1.769487 17 1 0 0.465886 -4.604372 -1.322860 18 1 0 1.729646 -4.685412 -0.070069 19 6 0 1.550829 -2.510975 -2.796281 20 1 0 1.684411 -1.433805 -2.959509 21 1 0 0.531512 -2.782849 -3.097182 22 1 0 2.262999 -3.045378 -3.440992 23 6 0 5.121439 0.008170 1.406445 24 1 0 4.412605 0.836192 1.295542 25 6 0 6.528245 0.619586 1.277738 26 1 0 7.310326 -0.105646 1.541160 27 1 0 6.616665 1.465825 1.971037 28 1 0 6.724424 0.984202 0.262540 29 6 0 4.955776 -0.591588 2.822013 30 1 0 3.939699 -0.974471 2.980161 31 1 0 5.163985 0.168282 3.587506 32 1 0 5.661275 -1.422760 2.959091 33 6 0 2.378095 1.684207 0.257131 34 6 0 3.048379 2.114266 -0.927198 35 6 0 3.329323 3.474191 -1.090600 36 1 0 3.840824 3.791942 -1.997606 37 6 0 2.954639 4.426659 -0.140705 38 1 0 3.185215 5.480258 -0.290738 39 6 0 2.265163 4.010301 0.996214 40 1 0 1.956094 4.750331 1.731189 41 6 0 1.964533 2.661163 1.219142 42 6 0 3.413401 1.183212 -2.079898 43 1 0 3.047986 0.180272 -1.848381 44 6 0 4.936614 1.084379 -2.284972 45 1 0 5.348378 2.065066 -2.560026 46 1 0 5.165560 0.372781 -3.090307 47 1 0 5.432979 0.740554 -1.374822 48 6 0 2.723349 1.615135 -3.391364 49 1 0 1.635053 1.691709 -3.257627 50 1 0 2.927159 0.877562 -4.179891 51 1 0 3.094096 2.589437 -3.734746 52 6 0 1.241422 2.294819 2.516470 53 1 0 0.793864 1.300753 2.395388 54 6 0 0.081515 3.244258 2.865915 55 1 0 0.442035 4.243226 3.143790 56 1 0 -0.477922 2.842298 3.721359 57 1 0 -0.608958 3.351621 2.020610 58 6 0 2.247636 2.204755 3.680738 59 1 0 3.024829 1.466116 3.460284 60 1 0 1.741296 1.910373 4.611689 61 1 0 2.730007 3.178817 3.839923 62 6 0 -3.408066 1.326453 0.008372 63 6 0 -3.214084 2.464612 -0.813559 64 6 0 -4.343626 3.149593 -1.283543 65 1 0 -4.204120 4.005547 -1.940794 66 6 0 -5.632352 2.766761 -0.915115 67 1 0 -6.495051 3.314461 -1.291457 68 6 0 -5.806967 1.698966 -0.038297 69 1 0 -6.808706 1.420839 0.285181 70 6 0 -4.711343 0.970485 0.444288 71 6 0 -1.838247 2.982637 -1.229735 72 1 0 -1.070867 2.464234 -0.645999 73 6 0 -1.664585 4.485719 -0.933597 74 1 0 -2.335053 5.098609 -1.550951 75 1 0 -0.630555 4.781246 -1.152461 76 1 0 -1.874441 4.705340 0.120922 77 6 0 -1.556193 2.690921 -2.715973 78 1 0 -1.625678 1.617374 -2.933990 79 1 0 -0.545442 3.028966 -2.978712 80 1 0 -2.282053 3.217053 -3.352134 81 6 0 -4.992524 -0.133293 1.464278 82 1 0 -4.042245 -0.599940 1.743706 83 6 0 -2.377083 -1.627221 0.205054 84 6 0 -3.036901 -1.985214 -1.005686 85 6 0 -3.410460 -3.319573 -1.200357 86 1 0 -3.916126 -3.586544 -2.126943 87 6 0 -3.139804 -4.308687 -0.252459 88 1 0 -3.447826 -5.338882 -0.424237 89 6 0 -2.454599 -3.961687 0.910105 90 1 0 -2.223946 -4.730675 1.644776 91 6 0 -2.058780 -2.641401 1.158591 92 6 0 -3.288286 -1.013984 -2.157928 93 1 0 -2.893140 -0.035259 -1.879064 94 6 0 -4.784417 -0.826552 -2.474236 95 1 0 -5.242125 -1.786654 -2.748954 96 1 0 -4.901129 -0.136072 -3.320875 97 1 0 -5.324116 -0.412319 -1.619838 98 6 0 -2.533676 -1.458135 -3.429254 99 1 0 -1.461683 -1.584334 -3.228863 100 1 0 -2.655277 -0.701729 -4.216962 101 1 0 -2.925681 -2.410549 -3.809016 102 6 0 -1.337683 -2.348778 2.476414 103 1 0 -0.879207 -1.354395 2.407509 104 6 0 -0.188403 -3.329777 2.770938 105 1 0 -0.560057 -4.345838 2.956657 106 1 0 0.354880 -3.002389 3.667713 107 1 0 0.518822 -3.371025 1.934495 108 6 0 -2.339178 -2.311674 3.649907 109 1 0 -3.108712 -1.547440 3.486586 110 1 0 -1.822004 -2.085501 4.593465 111 1 0 -2.839195 -3.284195 3.752882 112 6 0 -5.886452 -1.256173 0.909273 113 1 0 -6.083090 -1.997087 1.696017 114 1 0 -5.399522 -1.764931 0.071498 115 1 0 -6.851534 -0.857801 0.566816 116 6 0 -5.591126 0.466276 2.753660 117 1 0 -4.929116 1.235544 3.172454 118 1 0 -5.734358 -0.322171 3.505384 119 1 0 -6.566471 0.928997 2.552804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750740 0.0426858 0.0372617 Leave Link 202 at Fri Oct 6 18:16:39 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10984.2674088645 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3222784814 Hartrees. Nuclear repulsion after empirical dispersion term = 10983.9451303831 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 18:16:39 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.84D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.82D-07 NDBF= 7492 NBFD= 7492 NRank= 7424 NBFDU= 7424 S*AI*S= 14.8244031365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1563 1564 1579 1580 1580 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 18:24:09 2017, MaxMem= 2147483648 cpu: 3593.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 18:24:09 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005830 0.001358 0.002762 Ang= -0.76 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010049 -0.002112 -0.003027 Ang= 1.23 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.16D-01 Max alpha theta= 7.768 degrees. Max beta theta= 6.138 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0077 S= 1.0026 Leave Link 401 at Fri Oct 6 18:24:37 2017, MaxMem= 2147483648 cpu: 216.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21143453233 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21143453233 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.474 Goal= None Shift= 0.000 Gap= 419.389 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=4.53D-03 OVMax= 6.19D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.41D-05 CP: 1.00D+00 E= -8421.21171177412 Delta-E= -0.000277241794 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21171177412 IErMin= 2 ErrMin= 8.47D-05 ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-05 BMatP= 1.50D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-01 0.913D+00 Coeff: 0.870D-01 0.913D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.24D-03 DE=-2.77D-04 OVMax= 7.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 9.96D-01 E= -8421.21161066931 Delta-E= 0.000101104815 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21171177412 IErMin= 2 ErrMin= 8.47D-05 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 9.91D-05 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 Coeff-Com: 0.797D-02 0.681D+00 0.311D+00 Coeff-En: 0.000D+00 0.765D+00 0.235D+00 Coeff: 0.352D-02 0.728D+00 0.268D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.63D-03 DE= 1.01D-04 OVMax= 8.74D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.01D+00 3.21D-01 E= -8421.21173117444 Delta-E= -0.000120505138 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21173117444 IErMin= 4 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 9.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-03 0.482D+00 0.195D+00 0.322D+00 Coeff: 0.837D-03 0.482D+00 0.195D+00 0.322D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=7.58D-04 DE=-1.21D-04 OVMax= 4.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.21319937581 Delta-E= -0.001468201368 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21319937581 IErMin= 1 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=7.58D-04 DE=-1.47D-03 OVMax= 7.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -8421.21318315028 Delta-E= 0.000016225527 Rises=F Damp=F DIIS: error= 7.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21319937581 IErMin= 1 ErrMin= 3.90D-05 ErrMax= 7.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D+00 0.402D+00 Coeff: 0.598D+00 0.402D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=2.69D-03 DE= 1.62D-05 OVMax= 1.57D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.27D-06 CP: 1.00D+00 9.56D-01 E= -8421.21317217531 Delta-E= 0.000010974974 Rises=F Damp=F DIIS: error= 9.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.21319937581 IErMin= 1 ErrMin= 3.90D-05 ErrMax= 9.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01 0.529D+00 0.444D+00 Coeff: 0.264D-01 0.529D+00 0.444D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.51D-03 DE= 1.10D-05 OVMax= 9.20D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.00D+00 4.41D-01 E= -8421.21320922770 Delta-E= -0.000037052389 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21320922770 IErMin= 4 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.379D+00 0.331D+00 0.293D+00 Coeff: -0.324D-02 0.379D+00 0.331D+00 0.293D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=1.55D-04 DE=-3.71D-05 OVMax= 7.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.01D+00 4.76D-01 6.07D-01 E= -8421.21321066569 Delta-E= -0.000001437988 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21321066569 IErMin= 5 ErrMin= 3.64D-06 ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.181D+00 0.159D+00 0.184D+00 0.480D+00 Coeff: -0.461D-02 0.181D+00 0.159D+00 0.184D+00 0.480D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.96D-05 DE=-1.44D-06 OVMax= 9.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.01D+00 4.76D-01 6.13D-01 8.14D-01 E= -8421.21321070583 Delta-E= -0.000000040141 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21321070583 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.516D-01 0.446D-01 0.703D-01 0.336D+00 0.500D+00 Coeff: -0.231D-02 0.516D-01 0.446D-01 0.703D-01 0.336D+00 0.500D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=2.42D-05 DE=-4.01D-08 OVMax= 4.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 1.00D+00 1.01D+00 4.77D-01 6.07D-01 8.78D-01 CP: 8.37D-01 E= -8421.21321071585 Delta-E= -0.000000010026 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21321071585 IErMin= 7 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-03 0.584D-02 0.390D-02 0.203D-01 0.157D+00 0.359D+00 Coeff-Com: 0.455D+00 Coeff: -0.815D-03 0.584D-02 0.390D-02 0.203D-01 0.157D+00 0.359D+00 Coeff: 0.455D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=1.94D-05 DE=-1.00D-08 OVMax= 2.19D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.01D+00 4.77D-01 6.16D-01 8.85D-01 CP: 9.13D-01 7.36D-01 E= -8421.21321071724 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21321071724 IErMin= 8 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03-0.579D-02-0.623D-02 0.166D-02 0.452D-01 0.159D+00 Coeff-Com: 0.321D+00 0.485D+00 Coeff: -0.185D-03-0.579D-02-0.623D-02 0.166D-02 0.452D-01 0.159D+00 Coeff: 0.321D+00 0.485D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.90D-06 DE=-1.39D-09 OVMax= 1.15D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.01D+00 4.77D-01 6.19D-01 8.92D-01 CP: 9.19D-01 8.40D-01 8.78D-01 E= -8421.21321071754 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21321071754 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-04-0.600D-02-0.601D-02-0.470D-02-0.155D-01 0.603D-02 Coeff-Com: 0.952D-01 0.352D+00 0.579D+00 Coeff: 0.960D-04-0.600D-02-0.601D-02-0.470D-02-0.155D-01 0.603D-02 Coeff: 0.952D-01 0.352D+00 0.579D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.81D-06 DE=-3.02D-10 OVMax= 6.06D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 1.01D+00 4.76D-01 6.21D-01 8.96D-01 CP: 9.34D-01 8.63D-01 1.02D+00 9.85D-01 E= -8421.21321071896 Delta-E= -0.000000001419 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21321071896 IErMin=10 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 4.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.237D-02-0.230D-02-0.431D-02-0.283D-01-0.564D-01 Coeff-Com: -0.486D-01 0.611D-01 0.406D+00 0.675D+00 Coeff: 0.174D-03-0.237D-02-0.230D-02-0.431D-02-0.283D-01-0.564D-01 Coeff: -0.486D-01 0.611D-01 0.406D+00 0.675D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=1.24D-06 DE=-1.42D-09 OVMax= 4.96D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 1.00D+00 1.01D+00 4.77D-01 6.21D-01 8.98D-01 CP: 9.46D-01 8.88D-01 1.09D+00 1.26D+00 1.14D+00 E= -8421.21321071862 Delta-E= 0.000000000342 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21321071896 IErMin=11 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.279D-03-0.233D-03-0.206D-02-0.168D-01-0.428D-01 Coeff-Com: -0.602D-01-0.467D-01 0.150D+00 0.516D+00 0.503D+00 Coeff: 0.109D-03-0.279D-03-0.233D-03-0.206D-02-0.168D-01-0.428D-01 Coeff: -0.602D-01-0.467D-01 0.150D+00 0.516D+00 0.503D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=5.56D-07 DE= 3.42D-10 OVMax= 3.28D-06 SCF Done: E(UB97D) = -8421.21321072 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 = 0.000000000000E+00 KE= 8.403581805859D+03 PE=-4.197481730752D+04 EE= 1.416607716056D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0076, after 2.0000 Leave Link 502 at Fri Oct 6 18:40:51 2017, MaxMem= 2147483648 cpu: 7764.2 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 18:40:53 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 18:40:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 18:42:49 2017, MaxMem= 2147483648 cpu: 924.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.11633441D-02-2.14023107D-02-3.99072479D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.005037973 -0.010848022 -0.009085482 2 33 -0.007254713 0.008259963 -0.009758861 3 32 0.000733506 -0.000939942 0.003968024 4 6 -0.000753356 0.000566204 0.002740877 5 6 0.000487354 -0.000158842 -0.000360270 6 6 -0.000111554 -0.000138704 -0.000357768 7 1 0.000006480 0.000193689 0.000009188 8 6 -0.000215092 0.000323741 -0.000047977 9 1 0.000010079 -0.000016599 -0.000085846 10 6 0.000386892 0.000611185 -0.000028844 11 1 0.000115285 0.000198269 -0.000243447 12 6 0.000373226 -0.000356653 -0.000524353 13 6 -0.002868860 0.001977955 -0.000471161 14 1 -0.000271731 0.001063679 0.000045589 15 6 0.000292026 -0.000702966 0.000417356 16 1 0.000154610 0.000085482 0.000057058 17 1 0.000189674 0.000608883 0.000025407 18 1 0.000023814 0.000081816 0.000358698 19 6 -0.000497486 0.000124125 0.000290397 20 1 -0.000117492 -0.000389930 -0.000084599 21 1 0.000702737 -0.000020059 -0.000539148 22 1 0.000141216 -0.000232909 0.000023996 23 6 0.000864684 0.000044538 0.000452169 24 1 -0.000445445 0.000228860 0.000846022 25 6 -0.000162192 -0.000359483 -0.000177540 26 1 0.000119488 -0.000315089 0.000171071 27 1 0.000028211 -0.000002762 0.000007320 28 1 -0.000107706 -0.000152871 0.000166103 29 6 0.001056714 -0.000121190 0.000014847 30 1 0.000420327 0.000144402 -0.000605166 31 1 0.000127182 -0.000312048 0.000156057 32 1 0.000038848 0.000056039 -0.000161477 33 6 -0.004826706 -0.003676699 0.007349319 34 6 0.003539845 0.006715681 0.003155851 35 6 0.000487717 -0.003755096 0.000696683 36 1 -0.000259802 -0.000288950 -0.000122943 37 6 -0.000636307 0.003041789 -0.001193965 38 1 -0.000227211 0.000182229 -0.000127430 39 6 0.000122522 -0.001493775 -0.000684531 40 1 0.000023351 -0.000018905 0.000201012 41 6 -0.001852479 0.005568688 -0.002646021 42 6 0.000801979 0.001018665 0.000118527 43 1 -0.000126962 -0.000306835 0.000111626 44 6 0.000904662 -0.000456558 -0.000887477 45 1 -0.000361185 -0.000203931 -0.000100510 46 1 0.000102799 -0.000306577 0.000081829 47 1 0.000108112 0.000257086 -0.000139128 48 6 0.001282548 0.000716530 0.000354328 49 1 -0.000274316 0.000260350 0.000448429 50 1 -0.000043287 0.000011615 -0.000082511 51 1 -0.000084961 -0.000475063 -0.000103020 52 6 -0.000077575 0.000776778 -0.000601209 53 1 0.000595862 0.000598677 -0.000544442 54 6 0.000961244 -0.000071413 -0.000105394 55 1 -0.000089148 -0.000169503 0.000126820 56 1 -0.000254174 -0.000020909 -0.000112204 57 1 0.000172280 0.000114398 -0.000308911 58 6 0.000658880 0.000116090 0.000089395 59 1 -0.001516849 0.000489008 0.000187641 60 1 0.000034767 -0.000159745 -0.000361737 61 1 -0.000192080 -0.000154964 0.000004367 62 6 0.000333231 -0.000981047 0.003221276 63 6 -0.000610062 0.000007641 -0.000218793 64 6 0.000165375 0.000243790 -0.000176657 65 1 0.000046214 -0.000212606 -0.000171571 66 6 0.000031780 -0.000114611 0.000026283 67 1 -0.000010186 -0.000046667 -0.000024124 68 6 -0.000235627 -0.000645636 -0.000275686 69 1 -0.000055292 -0.000033387 0.000045087 70 6 -0.000303045 0.000365120 0.000335828 71 6 0.002438205 -0.001628167 0.000112267 72 1 -0.000190677 -0.000722986 0.000269690 73 6 -0.000097909 0.000512835 0.000158087 74 1 -0.000091590 -0.000030246 0.000011885 75 1 -0.000265479 -0.000469483 0.000075339 76 1 0.000039290 0.000035568 0.000117884 77 6 0.000350188 0.000081679 0.000196086 78 1 0.000179537 0.000502989 0.000061627 79 1 -0.000092552 -0.000062399 -0.000369088 80 1 -0.000166650 0.000100949 0.000015520 81 6 -0.000639853 -0.000235564 0.000615090 82 1 0.001199071 -0.000141323 0.000590704 83 6 0.003882237 0.002910437 0.006958068 84 6 -0.003382343 -0.004844059 0.001573705 85 6 -0.000300524 0.003119995 0.000352893 86 1 0.000143088 0.000202800 -0.000046058 87 6 0.000237693 -0.002616260 -0.001018954 88 1 0.000124134 -0.000161814 -0.000140930 89 6 -0.000071970 0.001051544 -0.000652637 90 1 -0.000007658 -0.000030385 0.000118919 91 6 0.001596654 -0.003969400 -0.001825937 92 6 -0.000658839 -0.000939950 -0.000303282 93 1 -0.000267284 0.000642276 -0.000260140 94 6 -0.000523800 0.000247898 -0.000766694 95 1 0.000369627 0.000220816 -0.000207195 96 1 -0.000100440 0.000292377 0.000051660 97 1 -0.000276110 0.000370589 -0.000962078 98 6 -0.000817728 -0.000386042 0.000508904 99 1 -0.000348140 -0.000209221 0.000701201 100 1 -0.000033857 -0.000005165 -0.000042188 101 1 0.000020784 0.000437837 -0.000192930 102 6 0.000220252 -0.000581026 -0.000210858 103 1 -0.000140818 -0.000359540 -0.000027455 104 6 -0.000491434 0.000222625 0.000004460 105 1 0.000020147 0.000238233 0.000132623 106 1 0.000119477 0.000103291 -0.000078314 107 1 -0.000243644 -0.000159023 -0.000719625 108 6 -0.000257649 -0.000294070 -0.000370406 109 1 0.000412585 -0.000151802 -0.000083254 110 1 -0.000050129 0.000109427 -0.000319687 111 1 0.000148063 0.000206948 0.000042650 112 6 0.000258569 0.000102205 0.000239379 113 1 -0.000010061 -0.000015314 0.000001512 114 1 0.000832052 0.000221958 0.000935604 115 1 0.000014633 -0.000083489 0.000121355 116 6 -0.000089550 -0.000208644 -0.000076045 117 1 0.000012644 -0.000057265 -0.000136840 118 1 -0.000015602 0.000047209 -0.000051719 119 1 0.000172749 -0.000011865 0.000110927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848022 RMS 0.001604383 Leave Link 716 at Fri Oct 6 18:42:49 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247433 RMS 0.001624093 Search for a local minimum. Step number 4 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16241D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 527 IAlg= 4 N= 351 NDim= 351 NE2= 6107514 trying DSYEV. Eigenvalues --- 0.00195 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00237 0.00241 0.00241 Eigenvalues --- 0.00250 0.00307 0.00358 0.00369 0.00379 Eigenvalues --- 0.00393 0.00394 0.00403 0.00414 0.00482 Eigenvalues --- 0.01192 0.01225 0.01253 0.01262 0.01271 Eigenvalues --- 0.01298 0.01321 0.01333 0.01339 0.01386 Eigenvalues --- 0.01394 0.01604 0.01740 0.01786 0.01865 Eigenvalues --- 0.01966 0.01994 0.02006 0.02021 0.02108 Eigenvalues --- 0.02113 0.02116 0.02123 0.02124 0.02125 Eigenvalues --- 0.02136 0.02136 0.02154 0.02159 0.02164 Eigenvalues --- 0.02167 0.02187 0.02196 0.02201 0.02205 Eigenvalues --- 0.02801 0.03597 0.03599 0.03602 0.03669 Eigenvalues --- 0.03682 0.03708 0.03712 0.04116 0.04874 Eigenvalues --- 0.04884 0.04894 0.04902 0.04914 0.04926 Eigenvalues --- 0.04931 0.04933 0.05288 0.05362 0.05369 Eigenvalues --- 0.05370 0.05391 0.05398 0.05412 0.05419 Eigenvalues --- 0.05421 0.05427 0.05442 0.05454 0.05457 Eigenvalues --- 0.05459 0.05463 0.05464 0.05473 0.05478 Eigenvalues --- 0.05484 0.05496 0.05511 0.05541 0.05543 Eigenvalues --- 0.05550 0.05556 0.05558 0.05561 0.05569 Eigenvalues --- 0.05569 0.05575 0.05581 0.05584 0.05591 Eigenvalues --- 0.05592 0.05603 0.05609 0.05612 0.05624 Eigenvalues --- 0.05631 0.05711 0.07424 0.08342 0.08391 Eigenvalues --- 0.08863 0.12583 0.12710 0.13132 0.13440 Eigenvalues --- 0.13934 0.14106 0.15968 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16023 0.16369 0.16630 0.16710 Eigenvalues --- 0.16749 0.16800 0.16901 0.16910 0.16967 Eigenvalues --- 0.18290 0.18330 0.18357 0.18408 0.18421 Eigenvalues --- 0.18451 0.18482 0.18528 0.19626 0.20044 Eigenvalues --- 0.22080 0.22083 0.22091 0.22107 0.23384 Eigenvalues --- 0.23413 0.23421 0.23448 0.24033 0.24815 Eigenvalues --- 0.24838 0.24851 0.24874 0.24880 0.24898 Eigenvalues --- 0.24943 0.24961 0.24975 0.24980 0.24983 Eigenvalues --- 0.24987 0.24996 0.24997 0.26285 0.28036 Eigenvalues --- 0.28128 0.28210 0.28299 0.28319 0.28329 Eigenvalues --- 0.28342 0.28342 0.28351 0.28357 0.28403 Eigenvalues --- 0.28423 0.28522 0.28544 0.28547 0.28609 Eigenvalues --- 0.29260 0.29361 0.29490 0.29564 0.29597 Eigenvalues --- 0.29648 0.29736 0.29750 0.33757 0.33780 Eigenvalues --- 0.33782 0.33790 0.33794 0.33801 0.33803 Eigenvalues --- 0.33806 0.33810 0.33811 0.33812 0.33813 Eigenvalues --- 0.33829 0.33840 0.33850 0.33851 0.33858 Eigenvalues --- 0.33869 0.33874 0.33874 0.33880 0.33887 Eigenvalues --- 0.33893 0.33895 0.33898 0.33900 0.33916 Eigenvalues --- 0.33924 0.33927 0.33928 0.33932 0.33953 Eigenvalues --- 0.33994 0.33995 0.34001 0.34009 0.34023 Eigenvalues --- 0.34026 0.34043 0.34071 0.34083 0.34087 Eigenvalues --- 0.34100 0.34114 0.34160 0.34183 0.34228 Eigenvalues --- 0.34289 0.34298 0.34318 0.34341 0.34359 Eigenvalues --- 0.34486 0.34589 0.34728 0.34789 0.34915 Eigenvalues --- 0.34916 0.34918 0.34920 0.34921 0.34981 Eigenvalues --- 0.34987 0.35014 0.35021 0.35066 0.35134 Eigenvalues --- 0.35141 0.38199 0.38450 0.39143 0.39693 Eigenvalues --- 0.39937 0.40155 0.40666 0.40840 0.42840 Eigenvalues --- 0.42896 0.43235 0.43442 0.45161 0.45175 Eigenvalues --- 0.45219 0.45272 0.45495 0.45538 0.45553 Eigenvalues --- 0.45557 0.46619 0.46781 0.46927 0.47048 Eigenvalues --- 0.70059 RFO step: Lambda=-2.02371376D-02 EMin= 1.95416608D-03 Quartic linear search produced a step of -0.02262. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29314450 RMS(Int)= 0.00968357 Iteration 2 RMS(Cart)= 0.07103230 RMS(Int)= 0.00068848 Iteration 3 RMS(Cart)= 0.00176315 RMS(Int)= 0.00047279 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00047279 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047279 ITry= 1 IFail=0 DXMaxC= 1.83D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83504 -0.00450 -0.00018 -0.03526 -0.03544 4.79960 R2 3.78495 0.00054 -0.00017 0.02826 0.02809 3.81304 R3 3.88090 -0.00906 0.00025 -0.08165 -0.08140 3.79950 R4 4.82502 -0.00470 -0.00011 -0.04056 -0.04068 4.78434 R5 3.76236 0.00202 0.00001 0.01673 0.01674 3.77910 R6 3.84901 -0.00479 0.00039 -0.06706 -0.06667 3.78234 R7 2.68064 0.00268 -0.00004 0.01005 0.01000 2.69064 R8 2.69553 -0.00233 -0.00015 0.01378 0.01364 2.70917 R9 2.65199 0.00062 0.00002 -0.00131 -0.00131 2.65068 R10 2.88681 -0.00098 0.00004 -0.00765 -0.00761 2.87921 R11 2.05593 0.00015 0.00000 0.00051 0.00051 2.05644 R12 2.62741 -0.00006 0.00004 -0.00537 -0.00534 2.62207 R13 2.05802 0.00001 0.00000 0.00000 0.00000 2.05802 R14 2.63310 -0.00014 0.00003 -0.00458 -0.00453 2.62858 R15 2.05413 -0.00023 0.00000 -0.00038 -0.00038 2.05375 R16 2.64680 0.00002 0.00000 0.00040 0.00042 2.64722 R17 2.89042 0.00091 0.00005 -0.00288 -0.00283 2.88759 R18 2.06798 -0.00060 0.00000 -0.00090 -0.00090 2.06708 R19 2.91403 0.00022 0.00000 0.00105 0.00104 2.91507 R20 2.91120 0.00046 0.00003 -0.00108 -0.00106 2.91014 R21 2.07545 -0.00009 0.00000 -0.00014 -0.00014 2.07531 R22 2.07365 0.00036 -0.00001 0.00216 0.00215 2.07580 R23 2.07320 0.00035 -0.00001 0.00196 0.00195 2.07515 R24 2.07421 0.00040 -0.00002 0.00316 0.00314 2.07735 R25 2.07308 0.00076 0.00002 -0.00010 -0.00008 2.07300 R26 2.07735 -0.00021 0.00000 -0.00056 -0.00056 2.07678 R27 2.07041 -0.00057 0.00003 -0.00589 -0.00586 2.06455 R28 2.90889 0.00052 0.00001 0.00051 0.00052 2.90941 R29 2.92205 -0.00056 -0.00001 -0.00087 -0.00087 2.92117 R30 2.07612 -0.00023 0.00000 -0.00021 -0.00021 2.07591 R31 2.07406 0.00001 0.00000 -0.00026 -0.00026 2.07380 R32 2.07187 -0.00008 0.00001 -0.00156 -0.00154 2.07033 R33 2.07356 0.00034 -0.00001 0.00156 0.00155 2.07510 R34 2.07589 0.00032 0.00002 -0.00151 -0.00149 2.07440 R35 2.07644 -0.00001 0.00000 0.00033 0.00033 2.07677 R36 2.69700 -0.00662 0.00020 -0.03489 -0.03440 2.66260 R37 2.70630 -0.00835 0.00003 -0.01945 -0.01913 2.68717 R38 2.64226 0.00171 0.00008 -0.00255 -0.00239 2.63987 R39 2.88381 -0.00028 0.00001 -0.00143 -0.00142 2.88239 R40 2.05734 0.00031 -0.00001 0.00151 0.00150 2.05884 R41 2.63878 -0.00223 -0.00007 -0.00001 -0.00032 2.63846 R42 2.05776 -0.00014 0.00000 -0.00071 -0.00071 2.05705 R43 2.63298 0.00031 0.00002 -0.00048 -0.00081 2.63216 R44 2.05568 0.00016 -0.00001 0.00137 0.00136 2.05704 R45 2.64578 0.00083 -0.00005 0.00616 0.00603 2.65181 R46 2.89082 -0.00081 -0.00005 0.00249 0.00244 2.89326 R47 2.06406 -0.00030 -0.00004 0.00396 0.00392 2.06798 R48 2.91042 -0.00056 0.00002 -0.00271 -0.00270 2.90773 R49 2.91696 -0.00021 0.00001 -0.00135 -0.00135 2.91562 R50 2.07608 0.00031 0.00000 0.00095 0.00095 2.07703 R51 2.07642 -0.00028 -0.00001 -0.00022 -0.00022 2.07620 R52 2.06401 -0.00011 0.00002 -0.00222 -0.00220 2.06181 R53 2.07710 -0.00020 -0.00002 0.00071 0.00069 2.07778 R54 2.07640 0.00008 -0.00001 0.00067 0.00066 2.07706 R55 2.07408 0.00049 0.00000 0.00129 0.00129 2.07537 R56 2.07279 0.00080 -0.00005 0.00563 0.00558 2.07838 R57 2.90854 0.00064 -0.00001 0.00272 0.00271 2.91125 R58 2.91294 0.00060 0.00006 -0.00562 -0.00557 2.90737 R59 2.07451 0.00021 0.00000 0.00066 0.00066 2.07517 R60 2.07554 -0.00021 -0.00001 -0.00005 -0.00006 2.07548 R61 2.07252 0.00035 -0.00002 0.00268 0.00266 2.07518 R62 2.06855 0.00144 0.00010 -0.00823 -0.00813 2.06042 R63 2.07845 -0.00034 -0.00001 -0.00039 -0.00040 2.07805 R64 2.07596 0.00021 0.00000 0.00069 0.00069 2.07666 R65 2.67822 0.00222 -0.00001 0.00609 0.00607 2.68429 R66 2.68266 0.00267 -0.00005 0.01193 0.01190 2.69456 R67 2.64963 0.00009 0.00001 -0.00112 -0.00116 2.64847 R68 2.88731 -0.00123 0.00002 -0.00603 -0.00600 2.88131 R69 2.05633 0.00027 0.00000 0.00082 0.00082 2.05715 R70 2.63420 -0.00118 0.00001 -0.00430 -0.00432 2.62987 R71 2.05786 0.00002 0.00000 0.00000 0.00000 2.05785 R72 2.63174 -0.00090 0.00001 -0.00278 -0.00276 2.62898 R73 2.05752 -0.00005 0.00000 -0.00046 -0.00045 2.05707 R74 2.64829 0.00034 0.00001 0.00040 0.00045 2.64874 R75 2.88935 0.00148 0.00004 -0.00065 -0.00061 2.88873 R76 2.06868 0.00002 -0.00001 0.00076 0.00075 2.06943 R77 2.91356 0.00001 0.00000 0.00023 0.00023 2.91379 R78 2.91138 0.00014 0.00001 -0.00033 -0.00032 2.91106 R79 2.07551 -0.00005 0.00000 0.00004 0.00003 2.07554 R80 2.07393 0.00040 -0.00001 0.00221 0.00220 2.07613 R81 2.07378 0.00012 -0.00001 0.00088 0.00087 2.07466 R82 2.07428 0.00047 -0.00003 0.00345 0.00342 2.07770 R83 2.07433 0.00020 0.00001 0.00006 0.00007 2.07440 R84 2.07731 -0.00017 0.00000 -0.00059 -0.00059 2.07672 R85 2.06912 -0.00099 0.00003 -0.00695 -0.00692 2.06219 R86 2.90797 0.00025 0.00001 -0.00015 -0.00014 2.90783 R87 2.91552 -0.00001 0.00000 -0.00039 -0.00039 2.91513 R88 2.69205 -0.00267 0.00019 -0.02655 -0.02608 2.66597 R89 2.69848 -0.00576 0.00004 -0.01610 -0.01581 2.68267 R90 2.64424 0.00126 0.00007 -0.00273 -0.00257 2.64167 R91 2.88711 0.00005 0.00003 -0.00224 -0.00221 2.88489 R92 2.05758 0.00016 -0.00001 0.00098 0.00098 2.05855 R93 2.63893 -0.00250 -0.00008 0.00036 0.00009 2.63902 R94 2.05771 -0.00012 0.00000 -0.00063 -0.00063 2.05708 R95 2.63308 -0.00032 0.00000 0.00025 -0.00007 2.63302 R96 2.05649 0.00006 -0.00001 0.00082 0.00081 2.05731 R97 2.64668 0.00049 -0.00005 0.00526 0.00512 2.65179 R98 2.89212 -0.00110 -0.00005 0.00115 0.00110 2.89323 R99 2.06301 -0.00060 -0.00005 0.00392 0.00387 2.06688 R100 2.91140 -0.00013 0.00001 -0.00099 -0.00099 2.91041 R101 2.91715 -0.00023 0.00002 -0.00329 -0.00326 2.91389 R102 2.07592 0.00037 0.00000 0.00080 0.00080 2.07672 R103 2.07628 -0.00024 -0.00001 -0.00027 -0.00028 2.07600 R104 2.06392 -0.00102 -0.00002 0.00004 0.00002 2.06394 R105 2.07462 0.00047 -0.00001 0.00056 0.00055 2.07517 R106 2.07648 0.00003 0.00000 0.00046 0.00045 2.07693 R107 2.07438 0.00047 0.00000 0.00126 0.00127 2.07565 R108 2.07332 0.00039 -0.00004 0.00374 0.00370 2.07702 R109 2.90916 0.00059 0.00000 0.00190 0.00190 2.91107 R110 2.91622 -0.00040 -0.00002 0.00064 0.00062 2.91684 R111 2.07440 0.00026 0.00000 0.00082 0.00082 2.07522 R112 2.07573 -0.00015 -0.00001 -0.00014 -0.00014 2.07559 R113 2.07139 0.00071 -0.00002 0.00377 0.00375 2.07514 R114 2.07260 0.00043 0.00002 -0.00188 -0.00185 2.07075 R115 2.07778 -0.00028 0.00000 -0.00051 -0.00052 2.07726 R116 2.07562 0.00025 0.00000 0.00050 0.00051 2.07613 R117 2.07577 -0.00001 0.00000 -0.00022 -0.00022 2.07555 R118 2.06819 -0.00104 0.00002 -0.00433 -0.00431 2.06389 R119 2.07643 -0.00001 0.00000 0.00003 0.00003 2.07646 R120 2.07476 -0.00001 0.00000 0.00005 0.00005 2.07481 R121 2.07634 0.00000 0.00000 -0.00030 -0.00029 2.07604 R122 2.07505 0.00014 0.00000 0.00041 0.00041 2.07545 A1 1.95296 0.00769 -0.00029 0.05884 0.05760 2.01057 A2 1.46485 -0.00167 -0.00119 0.05152 0.04878 1.51363 A3 1.83670 0.00102 -0.00018 0.01982 0.01795 1.85466 A4 1.96789 0.00651 -0.00032 0.05288 0.05163 2.01951 A5 1.49929 -0.00406 -0.00130 0.06742 0.06480 1.56409 A6 1.78365 0.00599 0.00006 0.01065 0.00892 1.79257 A7 1.71185 -0.01038 -0.00046 -0.02170 -0.02216 1.68969 A8 2.10456 0.01112 0.00030 -0.00176 -0.00148 2.10308 A9 2.07783 -0.01088 -0.00043 0.01766 0.01720 2.09504 A10 2.09363 -0.00034 0.00012 -0.01782 -0.01780 2.07584 A11 2.07238 -0.00108 -0.00007 0.00797 0.00780 2.08018 A12 2.16621 0.00441 -0.00003 0.01558 0.01558 2.18179 A13 2.04413 -0.00331 0.00010 -0.02329 -0.02316 2.02096 A14 2.07526 -0.00033 0.00002 -0.00229 -0.00224 2.07302 A15 2.12029 0.00067 -0.00001 0.00338 0.00330 2.12358 A16 2.08763 -0.00034 -0.00001 -0.00110 -0.00108 2.08655 A17 2.09960 0.00007 -0.00002 0.00240 0.00237 2.10198 A18 2.08602 -0.00023 0.00004 -0.00583 -0.00587 2.08015 A19 2.09737 0.00015 -0.00002 0.00313 0.00309 2.10046 A20 2.07989 -0.00007 0.00002 -0.00351 -0.00351 2.07638 A21 2.11816 -0.00034 -0.00007 0.00715 0.00704 2.12520 A22 2.08514 0.00041 0.00005 -0.00369 -0.00367 2.08147 A23 2.07256 0.00127 0.00002 0.00255 0.00238 2.07494 A24 2.14317 -0.00556 -0.00034 0.02470 0.02417 2.16734 A25 2.06515 0.00426 0.00034 -0.02943 -0.02921 2.03594 A26 1.90623 0.00030 -0.00005 0.00461 0.00455 1.91078 A27 1.97045 -0.00005 -0.00001 0.00125 0.00126 1.97171 A28 1.92882 -0.00060 0.00009 -0.00869 -0.00861 1.92021 A29 1.85352 -0.00078 0.00002 -0.00919 -0.00918 1.84435 A30 1.87665 0.00006 -0.00001 0.00294 0.00296 1.87961 A31 1.92429 0.00107 -0.00004 0.00924 0.00921 1.93350 A32 1.94958 0.00009 -0.00002 0.00164 0.00162 1.95120 A33 1.90363 0.00073 -0.00002 0.00576 0.00574 1.90938 A34 1.93846 -0.00015 0.00001 -0.00171 -0.00170 1.93676 A35 1.88817 -0.00038 0.00001 -0.00268 -0.00268 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-3.07959 D230 1.11364 0.00049 -0.00002 0.00267 0.00267 1.11632 D231 1.07514 0.00002 0.00000 0.00035 0.00034 1.07548 D232 -1.02515 0.00003 0.00001 0.00025 0.00025 -1.02490 D233 -3.11293 0.00003 0.00000 0.00076 0.00075 -3.11218 D234 3.09673 -0.00041 -0.00002 0.00163 0.00160 3.09832 D235 0.99644 -0.00040 -0.00001 0.00154 0.00151 0.99794 D236 -1.09134 -0.00040 -0.00002 0.00205 0.00201 -1.08934 D237 -3.06159 -0.00202 0.00053 -0.07925 -0.07579 -3.13738 D238 0.15102 0.00060 0.00051 -0.02418 -0.02191 0.12911 D239 0.04997 0.00173 -0.00005 0.04079 0.04090 0.09088 D240 -3.02059 0.00435 -0.00006 0.09585 0.09478 -2.92581 D241 3.06570 0.00149 -0.00049 0.06222 0.06486 3.13056 D242 -0.03993 0.00120 -0.00005 0.03208 0.03486 -0.00507 D243 -0.04839 -0.00193 0.00002 -0.04608 -0.04686 -0.09525 D244 3.12917 -0.00222 0.00045 -0.07622 -0.07686 3.05231 D245 3.13959 0.00020 0.00002 0.00244 0.00282 -3.14078 D246 -0.01493 -0.00030 0.00002 -0.00575 -0.00486 -0.01979 D247 -0.06831 -0.00215 0.00006 -0.05113 -0.05130 -0.11960 D248 3.06036 -0.00265 0.00005 -0.05932 -0.05897 3.00139 D249 -0.01196 -0.00182 0.00021 -0.07387 -0.07342 -0.08538 D250 -2.08432 -0.00353 0.00019 -0.08817 -0.08774 -2.17206 D251 2.03399 -0.00329 0.00034 -0.09599 -0.09537 1.93862 D252 -3.08355 0.00073 0.00019 -0.01874 -0.01881 -3.10237 D253 1.12727 -0.00097 0.00017 -0.03304 -0.03314 1.09414 D254 -1.03761 -0.00073 0.00032 -0.04087 -0.04077 -1.07837 D255 3.13330 0.00008 -0.00001 0.00115 0.00069 3.13400 D256 -0.02208 -0.00084 0.00004 -0.02312 -0.02357 -0.04565 D257 -0.02137 -0.00043 -0.00002 -0.00712 -0.00704 -0.02841 D258 3.10644 -0.00134 0.00004 -0.03139 -0.03131 3.07513 D259 -3.12195 0.00095 -0.00014 0.03024 0.03032 -3.09162 D260 0.02386 0.00064 -0.00008 0.01732 0.01686 0.04072 D261 0.00587 0.00003 -0.00008 0.00598 0.00602 0.01189 D262 -3.13151 -0.00028 -0.00002 -0.00694 -0.00744 -3.13894 D263 0.01131 0.00073 0.00005 0.01680 0.01759 0.02890 D264 3.11880 0.00096 -0.00037 0.04565 0.04608 -3.11830 D265 -3.12608 0.00042 0.00011 0.00392 0.00418 -3.12190 D266 -0.01859 0.00065 -0.00031 0.03277 0.03267 0.01408 D267 -0.28189 0.00014 -0.00032 0.01586 0.01579 -0.26610 D268 -2.33243 0.00060 -0.00042 0.02657 0.02639 -2.30604 D269 1.76781 -0.00003 -0.00046 0.02886 0.02870 1.79651 D270 2.89518 -0.00012 0.00011 -0.01361 -0.01377 2.88142 D271 0.84465 0.00034 0.00001 -0.00289 -0.00317 0.84148 D272 -1.33830 -0.00029 -0.00003 -0.00060 -0.00086 -1.33916 D273 -1.04112 0.00091 0.00003 0.00412 0.00415 -1.03698 D274 -3.12182 0.00109 0.00004 0.00514 0.00517 -3.11665 D275 1.07048 0.00105 0.00006 0.00359 0.00364 1.07411 D276 -3.12734 -0.00060 -0.00002 -0.00316 -0.00318 -3.13052 D277 1.07515 -0.00042 -0.00001 -0.00214 -0.00216 1.07300 D278 -1.01574 -0.00047 0.00001 -0.00369 -0.00369 -1.01943 D279 1.13375 -0.00055 -0.00005 0.00120 0.00117 1.13491 D280 -0.94695 -0.00037 -0.00004 0.00222 0.00219 -0.94476 D281 -3.03784 -0.00041 -0.00002 0.00067 0.00066 -3.03718 D282 -0.95916 0.00076 -0.00005 0.00700 0.00691 -0.95225 D283 -3.05468 0.00090 -0.00007 0.01085 0.01074 -3.04394 D284 1.14395 0.00065 -0.00002 0.00514 0.00506 1.14901 D285 1.10363 -0.00053 0.00007 -0.01012 -0.01000 1.09363 D286 -0.99189 -0.00040 0.00005 -0.00627 -0.00617 -0.99806 D287 -3.07646 -0.00064 0.00009 -0.01198 -0.01184 -3.08830 D288 3.12803 -0.00031 0.00006 -0.00230 -0.00224 3.12579 D289 1.03251 -0.00017 0.00004 0.00155 0.00159 1.03410 D290 -1.05206 -0.00041 0.00008 -0.00416 -0.00408 -1.05614 D291 -1.16555 -0.00003 0.00004 -0.00438 -0.00434 -1.16989 D292 3.03446 -0.00005 0.00004 -0.00467 -0.00463 3.02983 D293 0.94497 -0.00006 0.00006 -0.00582 -0.00575 0.93922 D294 3.04366 0.00014 -0.00002 0.00327 0.00324 3.04690 D295 0.96049 0.00012 -0.00002 0.00298 0.00295 0.96344 D296 -1.12900 0.00012 0.00001 0.00183 0.00183 -1.12717 D297 1.01698 -0.00010 -0.00003 0.00132 0.00129 1.01827 D298 -1.06619 -0.00013 -0.00003 0.00102 0.00100 -1.06519 D299 3.12750 -0.00013 -0.00001 -0.00012 -0.00012 3.12738 D300 -1.02600 -0.00018 0.00008 -0.00774 -0.00767 -1.03367 D301 -3.12584 -0.00023 0.00010 -0.00922 -0.00913 -3.13496 D302 1.06513 -0.00018 0.00008 -0.00601 -0.00595 1.05918 D303 1.03587 -0.00003 -0.00005 0.00402 0.00399 1.03986 D304 -1.06397 -0.00008 -0.00003 0.00255 0.00253 -1.06143 D305 3.12699 -0.00003 -0.00005 0.00576 0.00572 3.13271 D306 3.04986 0.00027 0.00002 0.00221 0.00222 3.05208 D307 0.95002 0.00023 0.00004 0.00073 0.00077 0.95078 D308 -1.14221 0.00027 0.00001 0.00394 0.00395 -1.13826 Item Value Threshold Converged? Maximum Force 0.011247 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 1.828617 0.001800 NO RMS Displacement 0.345663 0.001200 NO Predicted change in Energy=-1.625872D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 18:42:50 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.36D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.922378 -0.154385 0.681046 2 33 0 -1.859654 0.118935 0.593995 3 32 0 0.065198 -0.010662 -1.045513 4 6 0 3.558490 -1.182057 0.099282 5 6 0 3.429177 -2.359234 -0.691164 6 6 0 4.582874 -3.070118 -1.053303 7 1 0 4.479784 -3.946963 -1.689496 8 6 0 5.842230 -2.687625 -0.613995 9 1 0 6.724137 -3.256999 -0.903997 10 6 0 5.960355 -1.594175 0.237617 11 1 0 6.941614 -1.331505 0.623964 12 6 0 4.846726 -0.838395 0.626205 13 6 0 2.113628 -2.916516 -1.220460 14 1 0 1.278601 -2.420772 -0.716995 15 6 0 1.938720 -4.422056 -0.933513 16 1 0 2.655700 -5.031133 -1.500100 17 1 0 0.925545 -4.733191 -1.222126 18 1 0 2.076059 -4.637081 0.134557 19 6 0 1.988069 -2.629468 -2.728232 20 1 0 2.058739 -1.552642 -2.937717 21 1 0 1.024509 -2.993081 -3.106003 22 1 0 2.794283 -3.135797 -3.277248 23 6 0 5.079236 0.221426 1.702142 24 1 0 4.371593 1.041389 1.559024 25 6 0 6.480367 0.859485 1.710447 26 1 0 7.250904 0.141054 2.021711 27 1 0 6.490813 1.686391 2.431845 28 1 0 6.757386 1.258222 0.728337 29 6 0 4.818275 -0.433313 3.077922 30 1 0 3.801874 -0.844040 3.141556 31 1 0 4.952759 0.297899 3.885537 32 1 0 5.529463 -1.255914 3.236958 33 6 0 2.296016 1.778187 0.271027 34 6 0 2.856981 2.172826 -0.959753 35 6 0 3.071828 3.532016 -1.200456 36 1 0 3.509442 3.832330 -2.151926 37 6 0 2.707773 4.505190 -0.267819 38 1 0 2.880944 5.559917 -0.473962 39 6 0 2.069306 4.109943 0.905320 40 1 0 1.733503 4.867866 1.610807 41 6 0 1.837005 2.756700 1.195080 42 6 0 3.101960 1.183132 -2.094223 43 1 0 2.802856 0.186484 -1.755432 44 6 0 4.577334 1.110765 -2.525082 45 1 0 4.911724 2.083036 -2.913581 46 1 0 4.704950 0.359884 -3.316906 47 1 0 5.216607 0.831221 -1.686269 48 6 0 2.202997 1.514903 -3.303466 49 1 0 1.147658 1.564478 -2.998938 50 1 0 2.308648 0.739016 -4.074785 51 1 0 2.476154 2.479575 -3.751713 52 6 0 1.093995 2.422089 2.491258 53 1 0 0.688624 1.403252 2.405977 54 6 0 -0.120424 3.335236 2.745624 55 1 0 0.185542 4.363577 2.979705 56 1 0 -0.693227 2.956170 3.602631 57 1 0 -0.781671 3.362395 1.869313 58 6 0 2.049578 2.449070 3.696728 59 1 0 2.868737 1.743752 3.554180 60 1 0 1.517675 2.184587 4.622135 61 1 0 2.476391 3.454716 3.815599 62 6 0 -3.435116 1.197300 -0.001233 63 6 0 -3.278695 2.308477 -0.872172 64 6 0 -4.418672 3.023252 -1.264328 65 1 0 -4.305594 3.850022 -1.963403 66 6 0 -5.679355 2.716085 -0.761271 67 1 0 -6.549677 3.291630 -1.072946 68 6 0 -5.808334 1.700646 0.180891 69 1 0 -6.780751 1.496771 0.625629 70 6 0 -4.706889 0.935297 0.587948 71 6 0 -1.938841 2.777230 -1.428808 72 1 0 -1.128858 2.260390 -0.903413 73 6 0 -1.699832 4.283019 -1.198672 74 1 0 -2.410571 4.897189 -1.767858 75 1 0 -0.683736 4.546730 -1.522729 76 1 0 -1.803337 4.537319 -0.135697 77 6 0 -1.815239 2.420898 -2.922390 78 1 0 -1.935236 1.340236 -3.085509 79 1 0 -0.829130 2.718106 -3.302202 80 1 0 -2.588879 2.941249 -3.504125 81 6 0 -4.954889 -0.051857 1.728474 82 1 0 -4.021187 -0.569303 1.954993 83 6 0 -2.390067 -1.746206 0.097987 84 6 0 -2.809189 -2.062360 -1.211464 85 6 0 -3.173660 -3.379941 -1.503518 86 1 0 -3.496259 -3.622115 -2.515419 87 6 0 -3.108707 -4.385929 -0.537074 88 1 0 -3.403538 -5.404865 -0.781628 89 6 0 -2.618390 -4.077349 0.730104 90 1 0 -2.521036 -4.866561 1.473670 91 6 0 -2.235309 -2.770514 1.068618 92 6 0 -2.726601 -1.055973 -2.356425 93 1 0 -2.391331 -0.098001 -1.948791 94 6 0 -4.072469 -0.815898 -3.065639 95 1 0 -4.460778 -1.754283 -3.485574 96 1 0 -3.935513 -0.103927 -3.890986 97 1 0 -4.816966 -0.405513 -2.379936 98 6 0 -1.654386 -1.492367 -3.375035 99 1 0 -0.690095 -1.648382 -2.873346 100 1 0 -1.528402 -0.716648 -4.143366 101 1 0 -1.938819 -2.427032 -3.876980 102 6 0 -1.678561 -2.530944 2.474567 103 1 0 -1.186130 -1.548477 2.492457 104 6 0 -0.594505 -3.555483 2.859522 105 1 0 -1.010858 -4.566268 2.964000 106 1 0 -0.146481 -3.277209 3.822963 107 1 0 0.199529 -3.585501 2.101581 108 6 0 -2.803714 -2.504945 3.530890 109 1 0 -3.536592 -1.718339 3.318994 110 1 0 -2.387709 -2.325437 4.532409 111 1 0 -3.332681 -3.467780 3.543120 112 6 0 -5.999264 -1.132398 1.397584 113 1 0 -6.160534 -1.771317 2.276280 114 1 0 -5.668098 -1.766011 0.571945 115 1 0 -6.961015 -0.674547 1.127767 116 6 0 -5.355238 0.712746 3.007060 117 1 0 -4.592587 1.456022 3.274225 118 1 0 -5.472275 0.010886 3.844081 119 1 0 -6.308857 1.239106 2.866408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0729729 0.0428209 0.0377543 Leave Link 202 at Fri Oct 6 18:42:51 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10982.1846273419 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3165353260 Hartrees. Nuclear repulsion after empirical dispersion term = 10981.8680920159 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 18:42:51 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.96D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.84D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8633407210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1572 1572 1572 1572 1572 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 18:50:25 2017, MaxMem= 2147483648 cpu: 3620.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 18:50:26 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.009431 0.014232 -0.014691 Ang= 2.58 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.23602663427 Leave Link 401 at Fri Oct 6 18:51:08 2017, MaxMem= 2147483648 cpu: 338.7 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.92862600712 DIIS: error= 6.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.92862600712 IErMin= 1 ErrMin= 6.68D-03 ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-01 BMatP= 6.80D-01 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.402 Goal= None Shift= 0.000 Gap= 0.446 Goal= None Shift= 0.000 GapD= 0.402 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.70D-04 MaxDP=2.85D-02 OVMax= 8.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.69D-04 CP: 9.96D-01 E= -8421.19267503949 Delta-E= -0.264049032379 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.19267503949 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 6.80D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.337D-01 0.966D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.333D-01 0.967D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=6.89D-02 DE=-2.64D-01 OVMax= 1.20D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.04D-04 CP: 9.95D-01 9.08D-01 E= -8421.15119658131 Delta-E= 0.041478458184 Rises=F Damp=F DIIS: error= 3.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.19267503949 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-01 BMatP= 2.01D-02 IDIUse=3 WtCom= 1.43D-01 WtEn= 8.57D-01 Coeff-Com: 0.187D-03 0.734D+00 0.266D+00 Coeff-En: 0.000D+00 0.816D+00 0.184D+00 Coeff: 0.267D-04 0.804D+00 0.196D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=4.67D-02 DE= 4.15D-02 OVMax= 7.75D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.45D-05 CP: 9.96D-01 9.50D-01 4.79D-01 E= -8421.19614960139 Delta-E= -0.044953020082 Rises=F Damp=F DIIS: error= 8.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19614960139 IErMin= 4 ErrMin= 8.00D-04 ErrMax= 8.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-03 BMatP= 2.01D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.00D-03 Coeff-Com: -0.141D-02 0.433D+00 0.267D-01 0.542D+00 Coeff-En: 0.000D+00 0.367D+00 0.000D+00 0.633D+00 Coeff: -0.140D-02 0.433D+00 0.265D-01 0.542D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=1.26D-02 DE=-4.50D-02 OVMax= 2.23D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.86D-05 CP: 9.96D-01 9.70D-01 2.96D-01 7.49D-01 E= -8421.19900087172 Delta-E= -0.002851270325 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19900087172 IErMin= 5 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-04 BMatP= 9.28D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.101D-02 0.267D+00-0.170D-02 0.415D+00 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D-02 0.266D+00-0.169D-02 0.414D+00 0.323D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=6.04D-03 DE=-2.85D-03 OVMax= 2.76D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 9.41D-06 CP: 9.96D-01 9.72D-01 2.90D-01 8.23D-01 1.82D-01 E= -8421.19915067507 Delta-E= -0.000149803353 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19915067507 IErMin= 6 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 6.50D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.501D-03 0.120D+00-0.722D-02 0.222D+00 0.301D+00 0.365D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.299D+00 0.701D+00 Coeff: -0.501D-03 0.120D+00-0.721D-02 0.222D+00 0.301D+00 0.365D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=2.64D-03 DE=-1.50D-04 OVMax= 1.35D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 3.69D-06 CP: 9.96D-01 9.72D-01 2.98D-01 7.57D-01 4.95D-01 CP: 5.17D-01 E= -8421.19920909903 Delta-E= -0.000058423961 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19920909903 IErMin= 7 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 1.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.387D-01-0.589D-02 0.912D-01 0.173D+00 0.290D+00 Coeff-Com: 0.413D+00 Coeff: -0.177D-03 0.387D-01-0.589D-02 0.912D-01 0.173D+00 0.290D+00 Coeff: 0.413D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=6.74D-04 DE=-5.84D-05 OVMax= 3.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.20074564871 Delta-E= -0.001536549684 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20074564871 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 4.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=6.74D-04 DE=-1.54D-03 OVMax= 2.32D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -8421.20074829766 Delta-E= -0.000002648951 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20074829766 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D+00 0.623D+00 Coeff: 0.377D+00 0.623D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.58D-03 DE=-2.65D-06 OVMax= 7.09D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.38D-06 CP: 1.00D+00 1.00D+00 E= -8421.20073196232 Delta-E= 0.000016335340 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20074829766 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 6.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-01 0.629D+00 0.348D+00 Coeff: 0.229D-01 0.629D+00 0.348D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=1.47D-03 DE= 1.63D-05 OVMax= 6.87D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.03D+00 2.02D-01 E= -8421.20075307391 Delta-E= -0.000021111580 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20075307391 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.478D+00 0.284D+00 0.241D+00 Coeff: -0.257D-02 0.478D+00 0.284D+00 0.241D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=4.63D-04 DE=-2.11D-05 OVMax= 2.29D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.03D+00 3.82D-01 3.62D-01 E= -8421.20075555080 Delta-E= -0.000002476892 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20075555080 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.247D+00 0.150D+00 0.177D+00 0.432D+00 Coeff: -0.509D-02 0.247D+00 0.150D+00 0.177D+00 0.432D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=7.82D-05 DE=-2.48D-06 OVMax= 3.28D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.03D+00 3.60D-01 4.41D-01 7.60D-01 E= -8421.20075564302 Delta-E= -0.000000092219 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20075564302 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.782D-01 0.476D-01 0.762D-01 0.285D+00 0.515D+00 Coeff: -0.270D-02 0.782D-01 0.476D-01 0.762D-01 0.285D+00 0.515D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=4.91D-05 DE=-9.22D-08 OVMax= 1.04D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 9.46D-08 CP: 1.00D+00 1.03D+00 3.65D-01 4.25D-01 8.45D-01 CP: 7.15D-01 E= -8421.20075565270 Delta-E= -0.000000009681 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20075565270 IErMin= 7 ErrMin= 6.70D-07 ErrMax= 6.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-03 0.245D-02 0.983D-03 0.181D-01 0.983D-01 0.384D+00 Coeff-Com: 0.497D+00 Coeff: -0.844D-03 0.245D-02 0.983D-03 0.181D-01 0.983D-01 0.384D+00 Coeff: 0.497D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=2.43D-05 DE=-9.68D-09 OVMax= 3.61D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.03D+00 3.64D-01 4.38D-01 8.41D-01 CP: 8.80D-01 7.48D-01 E= -8421.20075565701 Delta-E= -0.000000004315 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.20075565701 IErMin= 8 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.219D-01-0.140D-01-0.727D-02-0.123D-01 0.142D+00 Coeff-Com: 0.359D+00 0.554D+00 Coeff: 0.121D-03-0.219D-01-0.140D-01-0.727D-02-0.123D-01 0.142D+00 Coeff: 0.359D+00 0.554D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.53D-06 DE=-4.31D-09 OVMax= 1.22D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.03D+00 3.64D-01 4.41D-01 8.56D-01 CP: 8.97D-01 8.91D-01 1.01D+00 E= -8421.20075565863 Delta-E= -0.000000001623 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.20075565863 IErMin= 9 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.160D-01-0.102D-01-0.108D-01-0.439D-01-0.421D-01 Coeff-Com: 0.667D-01 0.365D+00 0.691D+00 Coeff: 0.377D-03-0.160D-01-0.102D-01-0.108D-01-0.439D-01-0.421D-01 Coeff: 0.667D-01 0.365D+00 0.691D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=2.87D-06 DE=-1.62D-09 OVMax= 1.05D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.03D+00 3.64D-01 4.43D-01 8.63D-01 CP: 9.22D-01 9.71D-01 1.23D+00 1.08D+00 E= -8421.20075565759 Delta-E= 0.000000001048 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.20075565863 IErMin= 9 ErrMin= 2.07D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 8.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-03-0.499D-02-0.318D-02-0.676D-02-0.344D-01-0.104D+00 Coeff-Com: -0.960D-01 0.744D-01 0.617D+00 0.557D+00 Coeff: 0.312D-03-0.499D-02-0.318D-02-0.676D-02-0.344D-01-0.104D+00 Coeff: -0.960D-01 0.744D-01 0.617D+00 0.557D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.84D-06 DE= 1.05D-09 OVMax= 7.36D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.03D+00 3.64D-01 4.44D-01 8.64D-01 CP: 9.38D-01 1.01D+00 1.37D+00 1.38D+00 9.37D-01 E= -8421.20075565823 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.20075565863 IErMin=11 ErrMin= 8.00D-08 ErrMax= 8.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.233D-03-0.119D-03-0.258D-02-0.140D-01-0.610D-01 Coeff-Com: -0.758D-01-0.218D-01 0.282D+00 0.378D+00 0.515D+00 Coeff: 0.133D-03-0.233D-03-0.119D-03-0.258D-02-0.140D-01-0.610D-01 Coeff: -0.758D-01-0.218D-01 0.282D+00 0.378D+00 0.515D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=8.06D-07 DE=-6.48D-10 OVMax= 3.04D-06 SCF Done: E(UB97D) = -8421.20075566 A.U. after 18 cycles NFock= 18 Conv=0.50D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0074 S= 1.0025 = 0.000000000000E+00 KE= 8.403763191278D+03 PE=-4.197090480603D+04 EE= 1.416407276707D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0074, after 2.0000 Leave Link 502 at Fri Oct 6 19:09:53 2017, MaxMem= 2147483648 cpu: 8849.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 19:09:55 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 19:09:55 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 19:11:50 2017, MaxMem= 2147483648 cpu: 918.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.11427258D-02-2.87785700D-02-1.26332067D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.001756289 -0.000250175 0.005985733 2 33 -0.005623168 0.001475782 0.005843472 3 32 -0.005749426 0.000031257 0.012933144 4 6 -0.003060232 0.001886300 0.002359628 5 6 -0.000684495 -0.002371534 0.001176190 6 6 -0.000944934 0.000331924 -0.000549669 7 1 -0.000262649 -0.000273140 0.000039029 8 6 -0.000697170 0.000941774 -0.000431577 9 1 -0.000049699 -0.000235069 -0.000272345 10 6 -0.000297187 0.000702004 -0.000605837 11 1 0.000248585 0.000735489 -0.000841483 12 6 0.001119088 -0.000857407 -0.003669837 13 6 0.001157741 -0.000810242 0.000257061 14 1 0.000602009 -0.001171876 0.000122478 15 6 0.000324151 -0.000044753 0.000358368 16 1 0.000449610 0.000181763 0.000120894 17 1 -0.000134772 -0.000090707 -0.000089746 18 1 -0.000014584 -0.000210782 -0.000261567 19 6 0.000619701 -0.000402977 -0.000638892 20 1 0.000404164 0.000834731 0.000520348 21 1 0.000042382 0.000199021 -0.000721138 22 1 0.000156604 -0.000081821 0.000025589 23 6 0.002722714 0.000882762 0.000556525 24 1 0.003633277 -0.000393390 0.000055473 25 6 0.000127511 -0.001018739 -0.000107070 26 1 0.000129862 -0.000891078 0.000554461 27 1 0.000019951 0.000008559 0.000275890 28 1 0.000357189 -0.000101486 -0.001514342 29 6 0.002257151 -0.000040994 0.000887728 30 1 -0.000013527 -0.000441875 -0.000310251 31 1 0.000363847 -0.000753484 0.000680210 32 1 0.000034859 -0.000140527 -0.000363553 33 6 0.001170204 0.002393573 0.007718137 34 6 -0.001049294 0.002610237 -0.004190441 35 6 -0.001697267 -0.003882081 -0.001869954 36 1 -0.000089981 -0.000096541 -0.000038320 37 6 0.000029188 0.002788531 -0.001709312 38 1 -0.000315175 -0.000102658 0.000088559 39 6 -0.000078869 -0.000440376 0.001013061 40 1 -0.000371305 0.000220107 -0.000271362 41 6 -0.000770335 -0.001609036 0.000807049 42 6 -0.001660157 -0.001657210 -0.003719619 43 1 -0.003150434 -0.002420763 -0.001614742 44 6 0.001458757 -0.000426781 -0.000866492 45 1 -0.000224426 0.000130682 0.000006267 46 1 0.000270193 -0.000364390 -0.000184913 47 1 -0.001910622 0.000734435 0.002821641 48 6 -0.000274929 -0.001166839 -0.001494608 49 1 -0.000980577 -0.001101300 -0.001632382 50 1 0.000175406 0.000102952 0.000075352 51 1 -0.000275566 -0.000395054 0.000328691 52 6 0.000823941 0.002861056 -0.001121147 53 1 -0.001429899 -0.000274238 -0.000270807 54 6 0.001303222 -0.000144297 -0.001315252 55 1 0.000154264 -0.000060712 -0.000026290 56 1 -0.000167479 0.000134662 -0.000240416 57 1 0.000004489 0.000090980 0.000489673 58 6 0.001266586 -0.001270239 0.000469084 59 1 -0.003721311 0.002232760 -0.000323782 60 1 0.000008785 -0.000169888 -0.000394940 61 1 -0.000089816 -0.000073454 0.000223901 62 6 0.000513046 -0.002414125 0.001942408 63 6 0.000586935 0.002070334 0.000106588 64 6 0.000603628 -0.000858204 -0.000174280 65 1 0.000233056 0.000163233 0.000090097 66 6 0.000541982 -0.000761527 -0.000386666 67 1 0.000107731 0.000143210 -0.000172585 68 6 0.000062790 0.000835794 -0.001721319 69 1 0.000068881 -0.000085610 -0.000080318 70 6 -0.000938062 -0.000106887 -0.002219888 71 6 0.001376714 -0.000642393 -0.000983503 72 1 0.000772742 -0.000954776 0.000084462 73 6 -0.000471427 0.000057889 -0.000315270 74 1 -0.000179204 -0.000109591 -0.000019702 75 1 0.000234114 0.000102052 0.000393207 76 1 -0.000131785 0.000044352 -0.000252609 77 6 -0.000683398 0.000761464 -0.000920485 78 1 -0.000463171 -0.004883453 -0.000954925 79 1 0.000003730 -0.000380896 -0.000452712 80 1 -0.000217940 -0.000001877 0.000019689 81 6 -0.002011456 -0.000636351 -0.001181490 82 1 -0.001463628 -0.000495928 -0.002480331 83 6 -0.000805865 -0.000350029 0.007946894 84 6 -0.000989882 -0.002551742 -0.003293129 85 6 0.002091505 0.002729967 -0.001865876 86 1 0.000073145 0.000201785 -0.000108932 87 6 -0.000559533 -0.002751125 -0.000835326 88 1 0.000202933 0.000094711 0.000035500 89 6 0.000077667 0.000788503 0.000387423 90 1 0.000346666 -0.000067461 -0.000146216 91 6 0.002422738 0.000402272 0.000725238 92 6 0.005022497 0.003883583 -0.003559216 93 1 0.005410233 0.003725119 -0.000554493 94 6 -0.001760081 0.000530054 -0.000286607 95 1 0.000025905 -0.000244843 0.000048751 96 1 0.000110619 0.000138311 -0.000032163 97 1 0.001478147 -0.000628376 0.002741071 98 6 0.002610253 0.002506206 -0.003218269 99 1 0.001233355 0.001884773 -0.002600589 100 1 -0.000514486 -0.000127557 0.000028991 101 1 0.000471578 0.000397905 0.000304500 102 6 0.000209190 -0.002301391 -0.000103541 103 1 0.001253625 0.000179885 -0.000757874 104 6 -0.001021705 0.000236259 -0.000439917 105 1 -0.000169586 -0.000050794 0.000022791 106 1 0.000124244 -0.000019174 -0.000065039 107 1 0.000178049 0.000130543 0.000301014 108 6 -0.000363140 0.000945146 0.000078215 109 1 -0.001265259 0.001695581 0.001259112 110 1 -0.000300335 0.000247857 -0.000239836 111 1 0.000068940 0.000235314 0.000222918 112 6 0.000381558 -0.001272951 0.000610348 113 1 0.000108733 0.000152134 0.000055052 114 1 -0.001131683 0.000683830 -0.002979851 115 1 -0.000160076 0.000591756 0.000038322 116 6 -0.000501419 -0.000615737 0.000723272 117 1 0.000024822 0.000125261 -0.000016386 118 1 -0.000158308 0.000109556 0.000213754 119 1 -0.000172752 0.000244726 -0.000091822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012933144 RMS 0.001665393 Leave Link 716 at Fri Oct 6 19:11:50 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033197147 RMS 0.004974157 Search for a local minimum. Step number 5 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49742D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 1.25D-02 DEPred=-1.63D-02 R=-7.66D-01 Trust test=-7.66D-01 RLast= 7.71D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70712. Iteration 1 RMS(Cart)= 0.22634582 RMS(Int)= 0.00520592 Iteration 2 RMS(Cart)= 0.02481898 RMS(Int)= 0.00010642 Iteration 3 RMS(Cart)= 0.00017774 RMS(Int)= 0.00009758 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009758 ITry= 1 IFail=0 DXMaxC= 1.29D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79960 -0.00138 0.02506 0.00000 0.02506 4.82466 R2 3.81304 -0.00807 -0.01986 0.00000 -0.01986 3.79318 R3 3.79950 0.00365 0.05756 0.00000 0.05756 3.85706 R4 4.78434 -0.00092 0.02876 0.00000 0.02876 4.81311 R5 3.77910 0.00409 -0.01184 0.00000 -0.01184 3.76726 R6 3.78234 0.01504 0.04714 0.00000 0.04714 3.82948 R7 2.69064 -0.00557 -0.00707 0.00000 -0.00707 2.68357 R8 2.70917 -0.01307 -0.00965 0.00000 -0.00965 2.69953 R9 2.65068 0.00212 0.00093 0.00000 0.00093 2.65161 R10 2.87921 0.00239 0.00538 0.00000 0.00538 2.88459 R11 2.05644 -0.00025 -0.00036 0.00000 -0.00036 2.05608 R12 2.62207 0.00305 0.00378 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0.00030 0.00184 0.00000 0.00184 -1.09625 D219 -3.09290 -0.00193 -0.00839 0.00000 -0.00840 -3.10129 D220 1.10160 -0.00208 -0.00807 0.00000 -0.00808 1.09353 D221 -1.01284 -0.00164 -0.00555 0.00000 -0.00556 -1.01840 D222 1.09251 0.00104 0.00348 0.00000 0.00349 1.09600 D223 -0.99617 0.00088 0.00380 0.00000 0.00381 -0.99237 D224 -3.11062 0.00132 0.00632 0.00000 0.00633 -3.10429 D225 -0.92554 0.00019 -0.00078 0.00000 -0.00078 -0.92632 D226 -3.01422 0.00003 -0.00046 0.00000 -0.00046 -3.01468 D227 1.15452 0.00047 0.00206 0.00000 0.00206 1.15658 D228 -0.97921 -0.00007 -0.00160 0.00000 -0.00161 -0.98082 D229 -3.07959 -0.00002 -0.00154 0.00000 -0.00154 -3.08113 D230 1.11632 -0.00003 -0.00189 0.00000 -0.00190 1.11442 D231 1.07548 -0.00052 -0.00024 0.00000 -0.00024 1.07524 D232 -1.02490 -0.00047 -0.00018 0.00000 -0.00018 -1.02508 D233 -3.11218 -0.00048 -0.00053 0.00000 -0.00053 -3.11271 D234 3.09832 0.00064 -0.00113 0.00000 -0.00113 3.09720 D235 0.99794 0.00069 -0.00107 0.00000 -0.00106 0.99688 D236 -1.08934 0.00068 -0.00142 0.00000 -0.00142 -1.09075 D237 -3.13738 0.00322 0.05359 0.00000 0.05300 -3.08438 D238 0.12911 -0.00205 0.01549 0.00000 0.01515 0.14426 D239 0.09088 -0.00269 -0.02892 0.00000 -0.02897 0.06191 D240 -2.92581 -0.00796 -0.06702 0.00000 -0.06682 -2.99263 D241 3.13056 -0.00399 -0.04587 0.00000 -0.04653 3.08404 D242 -0.00507 -0.00643 -0.02465 0.00000 -0.02525 -0.03032 D243 -0.09525 0.00451 0.03314 0.00000 0.03331 -0.06194 D244 3.05231 0.00206 0.05435 0.00000 0.05459 3.10690 D245 -3.14078 -0.00215 -0.00199 0.00000 -0.00206 3.14034 D246 -0.01979 -0.00138 0.00343 0.00000 0.00326 -0.01653 D247 -0.11960 0.00682 0.03627 0.00000 0.03632 -0.08328 D248 3.00139 0.00760 0.04170 0.00000 0.04164 3.04303 D249 -0.08538 0.00414 0.05192 0.00000 0.05187 -0.03351 D250 -2.17206 0.00750 0.06204 0.00000 0.06200 -2.11006 D251 1.93862 0.01103 0.06744 0.00000 0.06738 2.00600 D252 -3.10237 -0.00268 0.01330 0.00000 0.01336 -3.08901 D253 1.09414 0.00068 0.02343 0.00000 0.02349 1.11762 D254 -1.07837 0.00421 0.02883 0.00000 0.02887 -1.04950 D255 3.13400 0.00055 -0.00049 0.00000 -0.00040 3.13359 D256 -0.04565 0.00257 0.01667 0.00000 0.01677 -0.02888 D257 -0.02841 0.00134 0.00498 0.00000 0.00496 -0.02345 D258 3.07513 0.00336 0.02214 0.00000 0.02213 3.09726 D259 -3.09162 -0.00153 -0.02144 0.00000 -0.02149 -3.11312 D260 0.04072 -0.00027 -0.01192 0.00000 -0.01185 0.02888 D261 0.01189 0.00049 -0.00426 0.00000 -0.00429 0.00761 D262 -3.13894 0.00175 0.00526 0.00000 0.00536 -3.13359 D263 0.02890 -0.00267 -0.01244 0.00000 -0.01259 0.01631 D264 -3.11830 -0.00036 -0.03259 0.00000 -0.03275 3.13213 D265 -3.12190 -0.00142 -0.00295 0.00000 -0.00299 -3.12489 D266 0.01408 0.00089 -0.02310 0.00000 -0.02315 -0.00907 D267 -0.26610 0.00266 -0.01116 0.00000 -0.01122 -0.27732 D268 -2.30604 0.00286 -0.01866 0.00000 -0.01871 -2.32475 D269 1.79651 0.00512 -0.02030 0.00000 -0.02036 1.77615 D270 2.88142 0.00019 0.00974 0.00000 0.00979 2.89121 D271 0.84148 0.00039 0.00224 0.00000 0.00230 0.84378 D272 -1.33916 0.00266 0.00061 0.00000 0.00065 -1.33850 D273 -1.03698 -0.00079 -0.00293 0.00000 -0.00293 -1.03991 D274 -3.11665 -0.00107 -0.00365 0.00000 -0.00365 -3.12030 D275 1.07411 -0.00109 -0.00257 0.00000 -0.00257 1.07154 D276 -3.13052 0.00195 0.00225 0.00000 0.00225 -3.12827 D277 1.07300 0.00167 0.00153 0.00000 0.00153 1.07452 D278 -1.01943 0.00164 0.00261 0.00000 0.00261 -1.01682 D279 1.13491 -0.00072 -0.00082 0.00000 -0.00083 1.13409 D280 -0.94476 -0.00100 -0.00155 0.00000 -0.00155 -0.94631 D281 -3.03718 -0.00102 -0.00046 0.00000 -0.00047 -3.03765 D282 -0.95225 -0.00135 -0.00488 0.00000 -0.00487 -0.95712 D283 -3.04394 -0.00240 -0.00759 0.00000 -0.00758 -3.05152 D284 1.14901 -0.00196 -0.00358 0.00000 -0.00357 1.14544 D285 1.09363 0.00253 0.00707 0.00000 0.00706 1.10069 D286 -0.99806 0.00147 0.00436 0.00000 0.00435 -0.99371 D287 -3.08830 0.00192 0.00837 0.00000 0.00836 -3.07994 D288 3.12579 0.00171 0.00158 0.00000 0.00159 3.12737 D289 1.03410 0.00066 -0.00112 0.00000 -0.00112 1.03297 D290 -1.05614 0.00110 0.00289 0.00000 0.00289 -1.05325 D291 -1.16989 -0.00099 0.00307 0.00000 0.00307 -1.16682 D292 3.02983 -0.00094 0.00328 0.00000 0.00328 3.03311 D293 0.93922 -0.00092 0.00407 0.00000 0.00407 0.94328 D294 3.04690 0.00039 -0.00229 0.00000 -0.00229 3.04461 D295 0.96344 0.00044 -0.00208 0.00000 -0.00208 0.96136 D296 -1.12717 0.00046 -0.00129 0.00000 -0.00129 -1.12846 D297 1.01827 0.00048 -0.00091 0.00000 -0.00092 1.01735 D298 -1.06519 0.00053 -0.00071 0.00000 -0.00071 -1.06590 D299 3.12738 0.00054 0.00008 0.00000 0.00008 3.12746 D300 -1.03367 -0.00090 0.00543 0.00000 0.00543 -1.02824 D301 -3.13496 -0.00102 0.00646 0.00000 0.00646 -3.12851 D302 1.05918 -0.00050 0.00420 0.00000 0.00421 1.06339 D303 1.03986 0.00029 -0.00282 0.00000 -0.00283 1.03704 D304 -1.06143 0.00018 -0.00179 0.00000 -0.00180 -1.06323 D305 3.13271 0.00069 -0.00404 0.00000 -0.00405 3.12867 D306 3.05208 0.00017 -0.00157 0.00000 -0.00157 3.05051 D307 0.95078 0.00006 -0.00054 0.00000 -0.00054 0.95024 D308 -1.13826 0.00057 -0.00279 0.00000 -0.00279 -1.14105 Item Value Threshold Converged? Maximum Force 0.033197 0.000450 NO RMS Force 0.004974 0.000300 NO Maximum Displacement 1.292740 0.001800 NO RMS Displacement 0.244284 0.001200 NO Predicted change in Energy=-2.013260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 19:11:54 2017, MaxMem= 2147483648 cpu: 25.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.70D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.939525 -0.235537 0.712701 2 33 0 -1.872863 0.228659 0.691305 3 32 0 0.042333 0.026745 -0.975548 4 6 0 3.484077 -1.295885 -0.007810 5 6 0 3.258997 -2.433902 -0.826892 6 6 0 4.362893 -3.175520 -1.274455 7 1 0 4.192842 -4.025943 -1.931477 8 6 0 5.659213 -2.851097 -0.893501 9 1 0 6.501592 -3.441977 -1.250300 10 6 0 5.870133 -1.782087 -0.026166 11 1 0 6.882363 -1.557647 0.300115 12 6 0 4.807238 -0.998644 0.441170 13 6 0 1.883325 -2.898060 -1.298226 14 1 0 1.110132 -2.377137 -0.725462 15 6 0 1.644981 -4.403754 -1.064865 16 1 0 2.292471 -5.021406 -1.701602 17 1 0 0.600981 -4.644588 -1.303447 18 1 0 1.834415 -4.675064 -0.018550 19 6 0 1.678473 -2.545701 -2.783701 20 1 0 1.793108 -1.467670 -2.958515 21 1 0 0.673938 -2.844075 -3.108231 22 1 0 2.419157 -3.072291 -3.402023 23 6 0 5.114739 0.067426 1.493358 24 1 0 4.406525 0.893563 1.373745 25 6 0 6.521540 0.686206 1.405194 26 1 0 7.300237 -0.037619 1.682034 27 1 0 6.587934 1.526366 2.108212 28 1 0 6.741956 1.061486 0.399154 29 6 0 4.920332 -0.549488 2.897705 30 1 0 3.903040 -0.940243 3.027991 31 1 0 5.107830 0.201474 3.676888 32 1 0 5.627056 -1.378745 3.040368 33 6 0 2.356312 1.711790 0.265300 34 6 0 2.995384 2.133496 -0.932757 35 6 0 3.258710 3.493900 -1.116971 36 1 0 3.749466 3.808109 -2.036860 37 6 0 2.887571 4.451369 -0.170752 38 1 0 3.102574 5.505885 -0.335909 39 6 0 2.212056 4.039916 0.976177 40 1 0 1.895698 4.784908 1.703308 41 6 0 1.929927 2.688893 1.217057 42 6 0 3.324459 1.187334 -2.083686 43 1 0 2.976031 0.185146 -1.821844 44 6 0 4.837390 1.097271 -2.355061 45 1 0 5.229043 2.076733 -2.662530 46 1 0 5.036199 0.375825 -3.159591 47 1 0 5.376380 0.770194 -1.463585 48 6 0 2.572069 1.592945 -3.368761 49 1 0 1.490403 1.660801 -3.185010 50 1 0 2.746630 0.845770 -4.155406 51 1 0 2.916692 2.565874 -3.742544 52 6 0 1.200283 2.331466 2.513661 53 1 0 0.764021 1.330375 2.401741 54 6 0 0.024810 3.272085 2.835724 55 1 0 0.370345 4.279538 3.102176 56 1 0 -0.539143 2.876722 3.691264 57 1 0 -0.657235 3.357536 1.980601 58 6 0 2.191958 2.273557 3.691230 59 1 0 2.981241 1.543281 3.493270 60 1 0 1.677621 1.987842 4.620422 61 1 0 2.659087 3.256758 3.840092 62 6 0 -3.417222 1.288902 0.009345 63 6 0 -3.232630 2.420547 -0.825269 64 6 0 -4.365372 3.115950 -1.271108 65 1 0 -4.232215 3.964544 -1.939336 66 6 0 -5.647952 2.755455 -0.863321 67 1 0 -6.513115 3.312613 -1.219584 68 6 0 -5.811363 1.701359 0.031369 69 1 0 -6.806608 1.444916 0.390597 70 6 0 -4.713874 0.960323 0.490206 71 6 0 -1.865364 2.923943 -1.282230 72 1 0 -1.085460 2.404544 -0.716021 73 6 0 -1.670457 4.427527 -1.002107 74 1 0 -2.352620 5.042254 -1.604655 75 1 0 -0.640298 4.713460 -1.251539 76 1 0 -1.849120 4.655868 0.056440 77 6 0 -1.629757 2.615272 -2.773074 78 1 0 -1.715725 1.539704 -2.977499 79 1 0 -0.624498 2.941261 -3.069944 80 1 0 -2.369595 3.141218 -3.392919 81 6 0 -4.989272 -0.112095 1.544507 82 1 0 -4.043667 -0.595469 1.806620 83 6 0 -2.382508 -1.662998 0.173131 84 6 0 -2.975381 -2.003764 -1.071942 85 6 0 -3.350737 -3.332126 -1.298620 86 1 0 -3.805913 -3.588093 -2.254214 87 6 0 -3.140454 -4.329711 -0.344253 88 1 0 -3.447834 -5.355671 -0.540207 89 6 0 -2.508684 -3.998621 0.852734 90 1 0 -2.317520 -4.776221 1.589860 91 6 0 -2.112658 -2.683524 1.131125 92 6 0 -3.128287 -1.017275 -2.228037 93 1 0 -2.744746 -0.046128 -1.907277 94 6 0 -4.592076 -0.811018 -2.661510 95 1 0 -5.035874 -1.763135 -2.983306 96 1 0 -4.633690 -0.110666 -3.507006 97 1 0 -5.194886 -0.400471 -1.848530 98 6 0 -2.275410 -1.455182 -3.437275 99 1 0 -1.225470 -1.592398 -3.147040 100 1 0 -2.323618 -0.689724 -4.224247 101 1 0 -2.641798 -2.400396 -3.858866 102 6 0 -1.436768 -2.411410 2.477200 103 1 0 -0.965459 -1.420888 2.435500 104 6 0 -0.307046 -3.408022 2.795555 105 1 0 -0.694575 -4.422646 2.955670 106 1 0 0.210648 -3.098432 3.713511 107 1 0 0.425654 -3.444752 1.980335 108 6 0 -2.474746 -2.379331 3.618832 109 1 0 -3.232743 -1.606680 3.443533 110 1 0 -1.985181 -2.170357 4.580811 111 1 0 -2.986098 -3.348635 3.693393 112 6 0 -5.932207 -1.223618 1.051230 113 1 0 -6.121719 -1.936882 1.864773 114 1 0 -5.490800 -1.769395 0.212405 115 1 0 -6.897151 -0.806255 0.731756 116 6 0 -5.530009 0.535551 2.836129 117 1 0 -4.835303 1.297572 3.213146 118 1 0 -5.668521 -0.229705 3.612241 119 1 0 -6.499446 1.018499 2.654901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0744187 0.0426913 0.0373775 Leave Link 202 at Fri Oct 6 19:11:54 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10977.7198005654 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3194732366 Hartrees. Nuclear repulsion after empirical dispersion term = 10977.4003273288 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 19:11:55 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.88D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 1.00D-06 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8395391004 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1579 1579 1579 1579 1579 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 19:20:01 2017, MaxMem= 2147483648 cpu: 3806.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 19:20:02 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001829 0.004128 -0.004083 Ang= 0.70 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.007600 -0.010116 0.010565 Ang= -1.89 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.93D-01 Max alpha theta= 6.617 degrees. Max beta theta= 6.585 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 Leave Link 401 at Fri Oct 6 19:20:29 2017, MaxMem= 2147483648 cpu: 213.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21320577990 DIIS: error= 4.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21320577990 IErMin= 1 ErrMin= 4.58D-04 ErrMax= 4.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 394.911 Goal= None Shift= 0.000 Gap= 395.816 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=5.74D-03 OVMax= 5.15D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.74D-05 CP: 1.00D+00 E= -8421.21357443157 Delta-E= -0.000368651665 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21357443157 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 2.13D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-01 0.943D+00 Coeff: 0.575D-01 0.943D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=1.05D-03 DE=-3.69D-04 OVMax= 2.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.60D-06 CP: 1.00D+00 1.01D+00 E= -8421.21351937211 Delta-E= 0.000055059460 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21357443157 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 8.64D-05 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: 0.416D-02 0.647D+00 0.349D+00 Coeff-En: 0.000D+00 0.734D+00 0.266D+00 Coeff: 0.191D-02 0.694D+00 0.304D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=7.41D-04 DE= 5.51D-05 OVMax= 2.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -8421.21548222120 Delta-E= -0.001962849092 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21548222120 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-05 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=7.41D-04 DE=-1.96D-03 OVMax= 2.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -8421.21547981756 Delta-E= 0.000002403638 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21548222120 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-05 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D+00 0.482D+00 Coeff: 0.518D+00 0.482D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=1.14D-03 DE= 2.40D-06 OVMax= 5.55D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-06 CP: 1.00D+00 1.00D+00 E= -8421.21548199678 Delta-E= -0.000002179215 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.21548222120 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D+00 0.424D+00 0.444D+00 Coeff: 0.132D+00 0.424D+00 0.444D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=1.09D-03 DE=-2.18D-06 OVMax= 6.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.02D+00 2.70D-01 E= -8421.21549208963 Delta-E= -0.000010092848 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21549208963 IErMin= 4 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 4.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01 0.275D+00 0.381D+00 0.324D+00 Coeff: 0.198D-01 0.275D+00 0.381D+00 0.324D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=7.53D-04 DE=-1.01D-05 OVMax= 4.02D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.28D-07 CP: 1.00D+00 1.03D+00 5.76D-01 1.65D-01 E= -8421.21549615749 Delta-E= -0.000004067868 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21549615749 IErMin= 5 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.169D+00 0.261D+00 0.283D+00 0.291D+00 Coeff: -0.472D-02 0.169D+00 0.261D+00 0.283D+00 0.291D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=2.13D-04 DE=-4.07D-06 OVMax= 1.23D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.03D+00 5.15D-01 4.15D-01 5.03D-01 E= -8421.21549716588 Delta-E= -0.000001008382 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21549716588 IErMin= 6 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-02 0.764D-01 0.122D+00 0.144D+00 0.179D+00 0.483D+00 Coeff: -0.408D-02 0.764D-01 0.122D+00 0.144D+00 0.179D+00 0.483D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.67D-05 DE=-1.01D-06 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.40D-08 CP: 1.00D+00 1.03D+00 5.21D-01 4.01D-01 5.52D-01 CP: 8.56D-01 E= -8421.21549717946 Delta-E= -0.000000013581 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21549717946 IErMin= 7 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 6.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.194D-01 0.327D-01 0.462D-01 0.705D-01 0.357D+00 Coeff-Com: 0.476D+00 Coeff: -0.176D-02 0.194D-01 0.327D-01 0.462D-01 0.705D-01 0.357D+00 Coeff: 0.476D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=7.36D-06 DE=-1.36D-08 OVMax= 2.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.03D+00 5.20D-01 4.03D-01 5.52D-01 CP: 9.07D-01 7.84D-01 E= -8421.21549718330 Delta-E= -0.000000003845 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21549718330 IErMin= 8 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03 0.379D-03 0.197D-02 0.880D-02 0.195D-01 0.186D+00 Coeff-Com: 0.369D+00 0.415D+00 Coeff: -0.544D-03 0.379D-03 0.197D-02 0.880D-02 0.195D-01 0.186D+00 Coeff: 0.369D+00 0.415D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=3.66D-06 DE=-3.85D-09 OVMax= 1.11D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.03D+00 5.20D-01 4.04D-01 5.57D-01 CP: 9.13D-01 8.98D-01 7.87D-01 E= -8421.21549718384 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21549718384 IErMin= 9 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04-0.298D-02-0.414D-02-0.185D-02-0.399D-03 0.609D-01 Coeff-Com: 0.156D+00 0.273D+00 0.520D+00 Coeff: -0.971D-04-0.298D-02-0.414D-02-0.185D-02-0.399D-03 0.609D-01 Coeff: 0.156D+00 0.273D+00 0.520D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.62D-06 DE=-5.35D-10 OVMax= 4.04D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 1.03D+00 5.20D-01 4.05D-01 5.57D-01 CP: 9.24D-01 9.10D-01 8.90D-01 9.07D-01 E= -8421.21549718559 Delta-E= -0.000000001754 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21549718559 IErMin=10 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.193D-02-0.310D-02-0.326D-02-0.554D-02-0.472D-02 Coeff-Com: 0.138D-01 0.777D-01 0.329D+00 0.598D+00 Coeff: 0.567D-04-0.193D-02-0.310D-02-0.326D-02-0.554D-02-0.472D-02 Coeff: 0.138D-01 0.777D-01 0.329D+00 0.598D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=1.37D-06 DE=-1.75D-09 OVMax= 2.14D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.43D-09 CP: 1.00D+00 1.03D+00 5.20D-01 4.06D-01 5.58D-01 CP: 9.27D-01 9.23D-01 9.12D-01 1.02D+00 9.49D-01 E= -8421.21549718544 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21549718559 IErMin=11 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 9.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04-0.786D-03-0.146D-02-0.212D-02-0.430D-02-0.192D-01 Coeff-Com: -0.297D-01-0.124D-01 0.108D+00 0.437D+00 0.526D+00 Coeff: 0.810D-04-0.786D-03-0.146D-02-0.212D-02-0.430D-02-0.192D-01 Coeff: -0.297D-01-0.124D-01 0.108D+00 0.437D+00 0.526D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=5.54D-07 DE= 1.53D-10 OVMax= 1.47D-06 SCF Done: E(UB97D) = -8421.21549719 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 = 0.000000000000E+00 KE= 8.403598307414D+03 PE=-4.196176621631D+04 EE= 1.415955208438D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0075, after 2.0000 Leave Link 502 at Fri Oct 6 19:35:48 2017, MaxMem= 2147483648 cpu: 7339.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 19:35:51 2017, MaxMem= 2147483648 cpu: 15.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 19:35:51 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 19:37:46 2017, MaxMem= 2147483648 cpu: 925.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-3.01349087D-02-1.65353574D-02-4.84572922D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.004206577 -0.007960847 -0.005055774 2 33 -0.006761889 0.006519880 -0.005552531 3 32 -0.000423575 0.000134771 0.003585267 4 6 -0.001366031 0.001107467 0.002613032 5 6 0.000181341 -0.000801962 0.000098858 6 6 -0.000303639 -0.000051360 -0.000402617 7 1 -0.000100289 0.000100322 0.000009416 8 6 -0.000358271 0.000503386 -0.000155780 9 1 -0.000003334 -0.000077408 -0.000145394 10 6 0.000155423 0.000604910 -0.000159328 11 1 0.000147647 0.000334346 -0.000380321 12 6 0.000692082 -0.000667654 -0.001488081 13 6 -0.001719025 0.001014387 -0.000251511 14 1 0.000141753 0.000345555 0.000140546 15 6 0.000311508 -0.000534915 0.000418111 16 1 0.000256006 0.000127499 0.000088889 17 1 0.000073054 0.000416645 -0.000034473 18 1 -0.000008181 0.000002431 0.000189482 19 6 -0.000124171 -0.000155048 0.000100096 20 1 0.000136188 -0.000014701 0.000158152 21 1 0.000502843 0.000061524 -0.000561058 22 1 0.000168621 -0.000182526 0.000043171 23 6 0.001450930 0.000272872 0.000511788 24 1 0.000742628 0.000079297 0.000693237 25 6 0.000051362 -0.000515006 -0.000333036 26 1 0.000119539 -0.000480087 0.000252844 27 1 -0.000001072 -0.000019776 0.000082785 28 1 0.000473150 0.000017343 -0.000953917 29 6 0.001441227 -0.000110454 0.000279192 30 1 0.000307184 -0.000067718 -0.000553277 31 1 0.000189779 -0.000443680 0.000298699 32 1 0.000040616 0.000005714 -0.000231277 33 6 -0.003015788 -0.001881839 0.007124338 34 6 0.002151651 0.005601248 0.001250874 35 6 -0.000226385 -0.003780981 0.000053125 36 1 -0.000234126 -0.000207845 -0.000142086 37 6 -0.000445982 0.002992292 -0.001337929 38 1 -0.000249280 0.000102100 -0.000058073 39 6 0.000044473 -0.001196755 -0.000219428 40 1 -0.000090735 0.000055912 0.000059205 41 6 -0.001561667 0.003570258 -0.001632933 42 6 0.000285487 0.000302916 -0.000752533 43 1 -0.000876427 -0.001117068 -0.000240447 44 6 0.001055328 -0.000495056 -0.000888099 45 1 -0.000315305 -0.000077300 -0.000048664 46 1 0.000122921 -0.000313305 0.000003444 47 1 -0.001001975 0.000456754 0.001597640 48 6 0.001139048 0.000389787 0.000158507 49 1 -0.000286523 0.000238114 0.000371292 50 1 -0.000021306 0.000006893 -0.000019771 51 1 -0.000125010 -0.000435685 -0.000014898 52 6 0.000257943 0.001344969 -0.000792076 53 1 0.000039357 0.000374237 -0.000459490 54 6 0.001062091 -0.000099215 -0.000435411 55 1 -0.000027455 -0.000131581 0.000085552 56 1 -0.000263209 0.000021185 -0.000141135 57 1 0.000094716 0.000117809 -0.000086123 58 6 0.000816276 -0.000261126 0.000185311 59 1 -0.002195782 0.001012971 0.000036401 60 1 0.000023176 -0.000160004 -0.000365335 61 1 -0.000186615 -0.000123321 0.000062721 62 6 0.000584386 -0.001447242 0.003073556 63 6 -0.000305481 0.000657691 -0.000136767 64 6 0.000335383 -0.000028971 -0.000161638 65 1 0.000100092 -0.000104510 -0.000103961 66 6 0.000153641 -0.000359333 -0.000178590 67 1 0.000015597 0.000008290 -0.000074120 68 6 -0.000163374 0.000181277 -0.001009048 69 1 -0.000010754 -0.000021286 0.000031962 70 6 -0.000593992 0.000932272 -0.000948573 71 6 0.002150464 -0.001425882 -0.000119146 72 1 0.000039205 -0.000813111 0.000274104 73 6 -0.000201369 0.000403782 -0.000014645 74 1 -0.000119861 -0.000062162 0.000007833 75 1 -0.000126451 -0.000313943 0.000196890 76 1 -0.000016594 0.000021215 0.000015048 77 6 0.000047379 0.000277808 0.000097270 78 1 -0.000159929 -0.000421448 0.000024826 79 1 -0.000176431 -0.000103372 -0.000533231 80 1 -0.000167991 0.000115661 -0.000001495 81 6 -0.001283903 -0.000170309 0.000116757 82 1 0.000033612 -0.000046063 -0.000387761 83 6 0.003067994 0.002012682 0.007162719 84 6 -0.002012777 -0.004237676 0.000364728 85 6 0.000811882 0.003044397 -0.000068905 86 1 0.000104342 0.000155666 -0.000091719 87 6 -0.000058420 -0.002676867 -0.000895535 88 1 0.000139538 -0.000083265 -0.000079484 89 6 -0.000117590 0.000974534 -0.000356464 90 1 0.000132898 -0.000027490 0.000019164 91 6 0.001746399 -0.002803675 -0.001074161 92 6 0.000182490 -0.000156278 -0.000693536 93 1 0.000781821 0.001138130 -0.000321276 94 6 -0.001152539 0.000566339 -0.000338601 95 1 0.000347235 0.000007264 -0.000155451 96 1 0.000008101 0.000164017 0.000048262 97 1 0.000635774 -0.000389612 0.001880655 98 6 -0.000483278 0.000096548 0.000074417 99 1 -0.000014585 -0.000045909 0.000152612 100 1 -0.000091208 -0.000015499 -0.000041205 101 1 0.000133136 0.000394306 0.000002592 102 6 0.000218686 -0.001054527 -0.000264603 103 1 0.000325884 -0.000260398 -0.000321983 104 6 -0.000671325 0.000251683 -0.000130122 105 1 -0.000037880 0.000124833 0.000109057 106 1 0.000118427 0.000067625 -0.000073581 107 1 -0.000130152 -0.000086731 -0.000405591 108 6 -0.000318692 -0.000026066 -0.000338177 109 1 0.000103093 0.000036014 0.000267808 110 1 -0.000099182 0.000136424 -0.000287930 111 1 0.000132511 0.000204935 0.000115108 112 6 0.000366015 -0.000521393 -0.000077894 113 1 0.000039684 0.000083858 -0.000051387 114 1 -0.000691710 -0.000025076 -0.001288941 115 1 -0.000067291 0.000098271 0.000126882 116 6 -0.000229497 -0.000385417 0.000183915 117 1 0.000038574 -0.000000278 -0.000118474 118 1 -0.000048567 0.000051307 0.000067759 119 1 0.000067703 0.000035388 0.000070901 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960847 RMS 0.001290804 Leave Link 716 at Fri Oct 6 19:37:46 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011402398 RMS 0.001459060 Search for a local minimum. Step number 6 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14591D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00226 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00237 0.00241 0.00241 0.00250 Eigenvalues --- 0.00254 0.00340 0.00363 0.00376 0.00391 Eigenvalues --- 0.00394 0.00401 0.00413 0.00426 0.00914 Eigenvalues --- 0.01226 0.01252 0.01264 0.01273 0.01298 Eigenvalues --- 0.01305 0.01317 0.01337 0.01372 0.01392 Eigenvalues --- 0.01550 0.01675 0.01786 0.01856 0.01951 Eigenvalues --- 0.01992 0.01999 0.02015 0.02108 0.02113 Eigenvalues --- 0.02115 0.02122 0.02123 0.02124 0.02135 Eigenvalues --- 0.02136 0.02154 0.02159 0.02164 0.02164 Eigenvalues --- 0.02187 0.02196 0.02201 0.02205 0.02279 Eigenvalues --- 0.03586 0.03606 0.03609 0.03665 0.03668 Eigenvalues --- 0.03698 0.03701 0.03844 0.04536 0.04868 Eigenvalues --- 0.04883 0.04894 0.04904 0.04917 0.04920 Eigenvalues --- 0.04924 0.05025 0.05283 0.05361 0.05369 Eigenvalues --- 0.05377 0.05381 0.05395 0.05417 0.05421 Eigenvalues --- 0.05426 0.05434 0.05439 0.05449 0.05457 Eigenvalues --- 0.05458 0.05463 0.05470 0.05473 0.05477 Eigenvalues --- 0.05492 0.05499 0.05522 0.05540 0.05543 Eigenvalues --- 0.05547 0.05551 0.05557 0.05565 0.05566 Eigenvalues --- 0.05567 0.05568 0.05578 0.05584 0.05594 Eigenvalues --- 0.05598 0.05606 0.05607 0.05607 0.05622 Eigenvalues --- 0.05628 0.06051 0.07370 0.08341 0.08520 Eigenvalues --- 0.08871 0.12022 0.12684 0.13273 0.13700 Eigenvalues --- 0.13987 0.14060 0.15906 0.15989 0.15992 Eigenvalues --- 0.15995 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16051 0.16320 0.16686 0.16731 Eigenvalues --- 0.16770 0.16822 0.16866 0.16899 0.17106 Eigenvalues --- 0.18200 0.18339 0.18360 0.18383 0.18425 Eigenvalues --- 0.18430 0.18483 0.18505 0.19899 0.21322 Eigenvalues --- 0.22051 0.22082 0.22087 0.22363 0.23221 Eigenvalues --- 0.23407 0.23425 0.23447 0.23604 0.24687 Eigenvalues --- 0.24805 0.24823 0.24845 0.24863 0.24871 Eigenvalues --- 0.24904 0.24931 0.24952 0.24981 0.24990 Eigenvalues --- 0.24993 0.24994 0.25506 0.28035 0.28126 Eigenvalues --- 0.28209 0.28298 0.28323 0.28329 0.28341 Eigenvalues --- 0.28342 0.28350 0.28355 0.28398 0.28418 Eigenvalues --- 0.28516 0.28542 0.28545 0.28607 0.29097 Eigenvalues --- 0.29269 0.29468 0.29544 0.29590 0.29643 Eigenvalues --- 0.29731 0.29745 0.33186 0.33765 0.33779 Eigenvalues --- 0.33782 0.33790 0.33793 0.33799 0.33803 Eigenvalues --- 0.33806 0.33810 0.33810 0.33811 0.33814 Eigenvalues --- 0.33829 0.33840 0.33851 0.33852 0.33858 Eigenvalues --- 0.33867 0.33874 0.33879 0.33884 0.33893 Eigenvalues --- 0.33894 0.33898 0.33898 0.33900 0.33916 Eigenvalues --- 0.33924 0.33928 0.33932 0.33952 0.33962 Eigenvalues --- 0.33994 0.33995 0.34001 0.34018 0.34024 Eigenvalues --- 0.34038 0.34044 0.34075 0.34086 0.34097 Eigenvalues --- 0.34098 0.34122 0.34154 0.34177 0.34288 Eigenvalues --- 0.34296 0.34307 0.34325 0.34351 0.34365 Eigenvalues --- 0.34513 0.34696 0.34780 0.34915 0.34916 Eigenvalues --- 0.34917 0.34920 0.34921 0.34980 0.34987 Eigenvalues --- 0.35013 0.35020 0.35065 0.35134 0.35139 Eigenvalues --- 0.36388 0.37785 0.38684 0.39459 0.39731 Eigenvalues --- 0.40011 0.40593 0.40657 0.42768 0.42872 Eigenvalues --- 0.43070 0.43225 0.45012 0.45156 0.45173 Eigenvalues --- 0.45269 0.45358 0.45470 0.45516 0.45557 Eigenvalues --- 0.46171 0.46667 0.46783 0.46865 0.46990 Eigenvalues --- 0.75880 RFO step: Lambda=-1.34957899D-02 EMin= 2.01809691D-03 Quartic linear search produced a step of -0.08375. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.18383143 RMS(Int)= 0.00250813 Iteration 2 RMS(Cart)= 0.01237515 RMS(Int)= 0.00004393 Iteration 3 RMS(Cart)= 0.00004023 RMS(Int)= 0.00004328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004328 ITry= 1 IFail=0 DXMaxC= 7.64D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.82466 -0.00386 0.00087 -0.03375 -0.03288 4.79178 R2 3.79318 -0.00270 -0.00069 0.00343 0.00274 3.79593 R3 3.85706 -0.00649 0.00200 -0.05273 -0.05073 3.80633 R4 4.81311 -0.00390 0.00100 -0.03527 -0.03427 4.77883 R5 3.76726 0.00141 -0.00041 0.01119 0.01078 3.77804 R6 3.82948 -0.00292 0.00164 -0.03310 -0.03146 3.79802 R7 2.68357 -0.00017 -0.00025 0.00431 0.00407 2.68764 R8 2.69953 -0.00635 -0.00033 -0.00171 -0.00205 2.69748 R9 2.65161 0.00100 0.00003 0.00074 0.00077 2.65238 R10 2.88459 0.00013 0.00019 -0.00291 -0.00273 2.88186 R11 2.05608 0.00007 -0.00001 0.00033 0.00032 2.05641 R12 2.62585 0.00092 0.00013 -0.00099 -0.00086 2.62499 R13 2.05802 0.00002 0.00000 0.00003 0.00003 2.05805 R14 2.63177 0.00094 0.00011 -0.00081 -0.00070 2.63107 R15 2.05402 -0.00035 0.00001 -0.00054 -0.00053 2.05349 R16 2.64692 0.00049 -0.00001 0.00040 0.00039 2.64731 R17 2.88959 0.00035 0.00007 0.00030 0.00037 2.88996 R18 2.06772 0.00005 0.00002 -0.00063 -0.00060 2.06711 R19 2.91433 0.00013 -0.00003 0.00065 0.00062 2.91496 R20 2.91089 0.00043 0.00003 0.00058 0.00061 2.91149 R21 2.07541 -0.00015 0.00000 -0.00025 -0.00025 2.07516 R22 2.07428 0.00021 -0.00005 0.00108 0.00102 2.07530 R23 2.07377 0.00018 -0.00005 0.00099 0.00095 2.07472 R24 2.07513 -0.00001 -0.00008 0.00119 0.00111 2.07624 R25 2.07305 0.00063 0.00000 0.00110 0.00110 2.07416 R26 2.07718 -0.00022 0.00001 -0.00052 -0.00050 2.07668 R27 2.06869 0.00042 0.00014 -0.00193 -0.00178 2.06691 R28 2.90904 0.00003 -0.00001 0.00061 0.00059 2.90964 R29 2.92179 -0.00033 0.00002 -0.00113 -0.00110 2.92069 R30 2.07606 -0.00031 0.00001 -0.00049 -0.00049 2.07557 R31 2.07398 0.00007 0.00001 0.00000 0.00000 2.07398 R32 2.07142 0.00081 0.00004 0.00019 0.00023 2.07164 R33 2.07401 0.00016 -0.00004 0.00081 0.00077 2.07478 R34 2.07545 0.00050 0.00004 0.00023 0.00027 2.07572 R35 2.07653 -0.00006 -0.00001 0.00005 0.00004 2.07658 R36 2.68686 -0.00200 0.00085 -0.01623 -0.01536 2.67151 R37 2.70064 -0.00730 0.00047 -0.01647 -0.01597 2.68467 R38 2.64155 0.00194 0.00006 0.00192 0.00199 2.64354 R39 2.88340 -0.00073 0.00003 -0.00133 -0.00130 2.88210 R40 2.05778 0.00029 -0.00004 0.00089 0.00085 2.05863 R41 2.63874 -0.00202 0.00000 -0.00271 -0.00273 2.63601 R42 2.05755 -0.00007 0.00002 -0.00036 -0.00035 2.05721 R43 2.63280 0.00041 0.00001 0.00051 0.00049 2.63330 R44 2.05608 -0.00003 -0.00003 0.00047 0.00044 2.05652 R45 2.64756 0.00042 -0.00015 0.00243 0.00228 2.64984 R46 2.89154 -0.00121 -0.00006 -0.00129 -0.00135 2.89019 R47 2.06521 -0.00130 -0.00010 -0.00010 -0.00020 2.06501 R48 2.90963 0.00003 0.00007 -0.00118 -0.00112 2.90852 R49 2.91657 -0.00007 0.00003 -0.00066 -0.00062 2.91594 R50 2.07636 0.00016 -0.00002 0.00067 0.00064 2.07700 R51 2.07636 -0.00023 0.00001 -0.00051 -0.00051 2.07585 R52 2.06337 0.00194 0.00005 0.00094 0.00099 2.06436 R53 2.07730 -0.00020 -0.00002 -0.00022 -0.00024 2.07706 R54 2.07660 0.00002 -0.00002 0.00026 0.00025 2.07684 R55 2.07446 0.00043 -0.00003 0.00115 0.00112 2.07557 R56 2.07443 0.00041 -0.00014 0.00247 0.00233 2.07676 R57 2.90933 0.00064 -0.00007 0.00199 0.00193 2.91126 R58 2.91131 0.00092 0.00014 -0.00021 -0.00007 2.91124 R59 2.07470 0.00015 -0.00002 0.00051 0.00049 2.07519 R60 2.07552 -0.00022 0.00000 -0.00040 -0.00040 2.07512 R61 2.07330 0.00013 -0.00007 0.00117 0.00111 2.07441 R62 2.06617 0.00232 0.00020 0.00057 0.00077 2.06694 R63 2.07833 -0.00035 0.00001 -0.00072 -0.00071 2.07762 R64 2.07617 0.00018 -0.00002 0.00055 0.00053 2.07670 R65 2.68000 0.00246 -0.00015 0.00491 0.00476 2.68476 R66 2.68614 -0.00288 -0.00029 0.00318 0.00289 2.68903 R67 2.64930 0.00079 0.00003 0.00034 0.00037 2.64967 R68 2.88556 -0.00008 0.00015 -0.00285 -0.00270 2.88286 R69 2.05657 0.00014 -0.00002 0.00058 0.00056 2.05713 R70 2.63294 -0.00048 0.00011 -0.00233 -0.00222 2.63072 R71 2.05786 0.00003 0.00000 0.00004 0.00004 2.05790 R72 2.63092 -0.00035 0.00007 -0.00162 -0.00155 2.62937 R73 2.05739 0.00000 0.00001 -0.00016 -0.00014 2.05725 R74 2.64842 0.00015 -0.00001 0.00040 0.00039 2.64880 R75 2.88917 -0.00168 0.00002 -0.00078 -0.00076 2.88840 R76 2.06890 -0.00020 -0.00002 0.00008 0.00006 2.06896 R77 2.91363 -0.00001 -0.00001 0.00008 0.00008 2.91370 R78 2.91129 0.00045 0.00001 0.00056 0.00056 2.91185 R79 2.07552 -0.00006 0.00000 -0.00009 -0.00009 2.07542 R80 2.07457 0.00018 -0.00005 0.00110 0.00105 2.07562 R81 2.07404 0.00001 -0.00002 0.00036 0.00034 2.07438 R82 2.07528 -0.00041 -0.00008 0.00095 0.00087 2.07615 R83 2.07435 0.00034 0.00000 0.00050 0.00049 2.07485 R84 2.07714 -0.00017 0.00001 -0.00045 -0.00044 2.07670 R85 2.06709 -0.00013 0.00017 -0.00302 -0.00285 2.06424 R86 2.90793 -0.00007 0.00000 0.00012 0.00013 2.90805 R87 2.91541 0.00022 0.00001 0.00008 0.00009 2.91549 R88 2.68436 -0.00048 0.00064 -0.01029 -0.00963 2.67473 R89 2.69380 -0.00426 0.00039 -0.01146 -0.01105 2.68275 R90 2.64347 0.00139 0.00006 0.00118 0.00125 2.64472 R91 2.88646 -0.00153 0.00005 -0.00221 -0.00216 2.88430 R92 2.05786 0.00016 -0.00002 0.00053 0.00050 2.05837 R93 2.63900 -0.00221 -0.00001 -0.00291 -0.00293 2.63607 R94 2.05752 -0.00004 0.00002 -0.00030 -0.00028 2.05724 R95 2.63312 -0.00027 0.00000 -0.00014 -0.00016 2.63296 R96 2.05673 -0.00004 -0.00002 0.00024 0.00022 2.05695 R97 2.64819 0.00036 -0.00013 0.00196 0.00184 2.65003 R98 2.89245 -0.00084 -0.00003 -0.00150 -0.00153 2.89092 R99 2.06415 -0.00134 -0.00009 -0.00032 -0.00041 2.06373 R100 2.91111 -0.00055 0.00002 -0.00093 -0.00090 2.91020 R101 2.91619 0.00020 0.00008 -0.00094 -0.00086 2.91534 R102 2.07615 0.00016 -0.00002 0.00065 0.00063 2.07678 R103 2.07619 -0.00014 0.00001 -0.00041 -0.00040 2.07579 R104 2.06393 0.00190 0.00000 0.00111 0.00111 2.06504 R105 2.07478 0.00005 -0.00001 0.00042 0.00041 2.07518 R106 2.07661 0.00003 -0.00001 0.00017 0.00016 2.07677 R107 2.07475 0.00038 -0.00003 0.00108 0.00105 2.07580 R108 2.07440 0.00016 -0.00009 0.00139 0.00130 2.07571 R109 2.90972 0.00069 -0.00005 0.00178 0.00173 2.91145 R110 2.91640 -0.00029 -0.00002 -0.00049 -0.00050 2.91590 R111 2.07464 0.00013 -0.00002 0.00057 0.00055 2.07518 R112 2.07569 -0.00013 0.00000 -0.00030 -0.00030 2.07539 R113 2.07249 0.00040 -0.00009 0.00198 0.00189 2.07438 R114 2.07206 0.00001 0.00005 -0.00028 -0.00023 2.07182 R115 2.07762 -0.00024 0.00001 -0.00060 -0.00059 2.07704 R116 2.07577 0.00025 -0.00001 0.00057 0.00056 2.07632 R117 2.07570 0.00003 0.00001 -0.00004 -0.00003 2.07567 R118 2.06693 0.00129 0.00011 -0.00084 -0.00073 2.06620 R119 2.07644 -0.00013 0.00000 -0.00011 -0.00011 2.07633 R120 2.07477 -0.00006 0.00000 -0.00006 -0.00006 2.07472 R121 2.07625 0.00009 0.00001 0.00000 0.00001 2.07626 R122 2.07517 0.00004 -0.00001 0.00027 0.00026 2.07543 A1 1.97002 0.00260 -0.00143 0.03597 0.03451 2.00454 A2 1.47945 0.00414 -0.00122 0.01571 0.01432 1.49377 A3 1.84230 -0.00363 -0.00047 0.00181 0.00107 1.84337 A4 1.98319 0.00037 -0.00128 0.02604 0.02457 2.00776 A5 1.51854 0.00711 -0.00161 0.02515 0.02325 1.54179 A6 1.78663 -0.00299 -0.00025 0.00808 0.00751 1.79413 A7 1.70536 -0.01116 0.00054 -0.03352 -0.03298 1.67238 A8 2.10413 0.00892 0.00004 0.02055 0.02059 2.12472 A9 2.08288 -0.01140 -0.00042 -0.01780 -0.01823 2.06465 A10 2.08844 0.00255 0.00043 -0.00304 -0.00260 2.08584 A11 2.07468 -0.00186 -0.00019 -0.00056 -0.00076 2.07392 A12 2.17076 0.00148 -0.00038 0.01024 0.00984 2.18061 A13 2.03734 0.00039 0.00057 -0.00940 -0.00885 2.02849 A14 2.07460 0.00017 0.00006 -0.00091 -0.00086 2.07374 A15 2.12127 -0.00012 -0.00008 0.00198 0.00190 2.12317 A16 2.08731 -0.00005 0.00003 -0.00109 -0.00107 2.08623 A17 2.10030 0.00003 -0.00006 0.00059 0.00053 2.10083 A18 2.08432 -0.00011 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1.09433 -0.00020 0.00001 -0.00185 -0.00185 1.09249 D213 1.07814 0.00019 -0.00006 0.00102 0.00095 1.07909 D214 -1.01549 0.00016 -0.00002 0.00007 0.00005 -1.01545 D215 -3.10976 0.00015 0.00002 -0.00051 -0.00049 -3.11025 D216 3.09164 -0.00016 -0.00002 -0.00188 -0.00190 3.08975 D217 0.99801 -0.00019 0.00003 -0.00283 -0.00280 0.99521 D218 -1.09625 -0.00020 0.00006 -0.00341 -0.00334 -1.09959 D219 -3.10129 -0.00064 -0.00029 0.00053 0.00024 -3.10105 D220 1.09353 -0.00076 -0.00028 -0.00018 -0.00045 1.09307 D221 -1.01840 -0.00051 -0.00019 -0.00059 -0.00077 -1.01917 D222 1.09600 0.00027 0.00012 -0.00367 -0.00355 1.09244 D223 -0.99237 0.00014 0.00013 -0.00438 -0.00425 -0.99662 D224 -3.10429 0.00039 0.00022 -0.00479 -0.00457 -3.10886 D225 -0.92632 -0.00003 -0.00003 -0.00258 -0.00261 -0.92892 D226 -3.01468 -0.00015 -0.00002 -0.00328 -0.00330 -3.01798 D227 1.15658 0.00010 0.00007 -0.00369 -0.00362 1.15296 D228 -0.98082 -0.00039 -0.00006 0.00128 0.00122 -0.97959 D229 -3.08113 -0.00037 -0.00005 0.00139 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-0.01322 -0.01193 -0.09521 D248 3.04303 0.00050 0.00145 -0.01725 -0.01572 3.02731 D249 -0.03351 0.00028 0.00180 -0.00741 -0.00559 -0.03910 D250 -2.11006 0.00137 0.00216 -0.01217 -0.01000 -2.12006 D251 2.00600 0.00033 0.00234 -0.01441 -0.01205 1.99395 D252 -3.08901 -0.00046 0.00046 0.00370 0.00414 -3.08487 D253 1.11762 0.00064 0.00081 -0.00106 -0.00027 1.11735 D254 -1.04950 -0.00041 0.00100 -0.00330 -0.00232 -1.05182 D255 3.13359 0.00011 -0.00002 0.00172 0.00166 3.13525 D256 -0.02888 0.00015 0.00057 -0.00618 -0.00563 -0.03452 D257 -0.02345 0.00009 0.00017 -0.00235 -0.00216 -0.02560 D258 3.09726 0.00014 0.00077 -0.01025 -0.00945 3.08781 D259 -3.11312 0.00011 -0.00074 0.01028 0.00955 -3.10357 D260 0.02888 0.00019 -0.00042 0.00773 0.00728 0.03616 D261 0.00761 0.00015 -0.00015 0.00236 0.00223 0.00984 D262 -3.13359 0.00023 0.00017 -0.00018 -0.00004 -3.13362 D263 0.01631 -0.00023 -0.00042 0.00339 0.00302 0.01932 D264 3.13213 0.00056 -0.00112 0.01696 0.01591 -3.13515 D265 -3.12489 -0.00015 -0.00010 0.00085 0.00076 -3.12413 D266 -0.00907 0.00064 -0.00080 0.01443 0.01365 0.00458 D267 -0.27732 0.00072 -0.00038 0.01438 0.01402 -0.26330 D268 -2.32475 0.00109 -0.00064 0.01904 0.01842 -2.30633 D269 1.77615 0.00101 -0.00070 0.01852 0.01785 1.79401 D270 2.89121 -0.00012 0.00033 0.00029 0.00059 2.89180 D271 0.84378 0.00025 0.00007 0.00496 0.00500 0.84877 D272 -1.33850 0.00017 0.00002 0.00443 0.00443 -1.33408 D273 -1.03991 -0.00007 -0.00010 0.00171 0.00161 -1.03830 D274 -3.12030 -0.00025 -0.00013 0.00162 0.00149 -3.11881 D275 1.07154 -0.00022 -0.00009 0.00134 0.00125 1.07280 D276 -3.12827 0.00041 0.00008 -0.00140 -0.00132 -3.12959 D277 1.07452 0.00023 0.00005 -0.00148 -0.00143 1.07309 D278 -1.01682 0.00026 0.00009 -0.00176 -0.00167 -1.01849 D279 1.13409 -0.00016 -0.00003 -0.00233 -0.00236 1.13173 D280 -0.94631 -0.00034 -0.00005 -0.00241 -0.00247 -0.94878 D281 -3.03765 -0.00031 -0.00002 -0.00269 -0.00271 -3.04036 D282 -0.95712 -0.00045 -0.00017 0.00161 0.00143 -0.95569 D283 -3.05152 -0.00046 -0.00026 0.00291 0.00264 -3.04889 D284 1.14544 -0.00055 -0.00013 0.00053 0.00039 1.14583 D285 1.10069 0.00007 0.00025 -0.00353 -0.00328 1.09740 D286 -0.99371 0.00006 0.00015 -0.00224 -0.00208 -0.99579 D287 -3.07994 -0.00003 0.00029 -0.00462 -0.00432 -3.08426 D288 3.12737 0.00047 0.00005 0.00082 0.00088 3.12825 D289 1.03297 0.00046 -0.00004 0.00212 0.00208 1.03505 D290 -1.05325 0.00037 0.00010 -0.00026 -0.00016 -1.05341 D291 -1.16682 -0.00032 0.00011 -0.00239 -0.00228 -1.16911 D292 3.03311 -0.00032 0.00011 -0.00253 -0.00242 3.03069 D293 0.94328 -0.00031 0.00014 -0.00266 -0.00252 0.94076 D294 3.04461 0.00020 -0.00008 0.00200 0.00192 3.04654 D295 0.96136 0.00020 -0.00007 0.00186 0.00179 0.96315 D296 -1.12846 0.00021 -0.00005 0.00173 0.00169 -1.12678 D297 1.01735 0.00007 -0.00003 -0.00023 -0.00026 1.01709 D298 -1.06590 0.00007 -0.00002 -0.00037 -0.00039 -1.06630 D299 3.12746 0.00008 0.00000 -0.00050 -0.00050 3.12696 D300 -1.02824 -0.00029 0.00019 -0.00330 -0.00312 -1.03136 D301 -3.12851 -0.00030 0.00022 -0.00372 -0.00350 -3.13201 D302 1.06339 -0.00014 0.00015 -0.00216 -0.00202 1.06137 D303 1.03704 -0.00010 -0.00010 -0.00029 -0.00039 1.03665 D304 -1.06323 -0.00010 -0.00006 -0.00071 -0.00077 -1.06399 D305 3.12867 0.00006 -0.00014 0.00085 0.00072 3.12938 D306 3.05051 0.00015 -0.00005 0.00086 0.00081 3.05132 D307 0.95024 0.00014 -0.00002 0.00045 0.00043 0.95067 D308 -1.14105 0.00030 -0.00010 0.00201 0.00191 -1.13914 Item Value Threshold Converged? Maximum Force 0.011402 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.764430 0.001800 NO RMS Displacement 0.191449 0.001200 NO Predicted change in Energy=-4.997811D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 19:37:50 2017, MaxMem= 2147483648 cpu: 24.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.11D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.912556 -0.214061 0.658349 2 33 0 -1.826296 0.168323 0.645551 3 32 0 0.043930 -0.026484 -1.045420 4 6 0 3.512271 -1.262601 0.044818 5 6 0 3.376609 -2.476037 -0.684516 6 6 0 4.534875 -3.182219 -1.044745 7 1 0 4.432806 -4.092318 -1.632527 8 6 0 5.799013 -2.753556 -0.660354 9 1 0 6.683612 -3.319787 -0.948358 10 6 0 5.922227 -1.610317 0.124713 11 1 0 6.910008 -1.301905 0.456376 12 6 0 4.802758 -0.856375 0.500033 13 6 0 2.051551 -3.076887 -1.141536 14 1 0 1.228409 -2.569625 -0.629999 15 6 0 1.910948 -4.569817 -0.779885 16 1 0 2.615541 -5.194146 -1.345254 17 1 0 0.892842 -4.907288 -1.015731 18 1 0 2.091402 -4.733687 0.290606 19 6 0 1.861717 -2.862052 -2.655324 20 1 0 1.905050 -1.795431 -2.915295 21 1 0 0.889755 -3.256949 -2.977910 22 1 0 2.654230 -3.380531 -3.212774 23 6 0 5.008250 0.308219 1.469702 24 1 0 4.255842 1.074394 1.261925 25 6 0 6.373963 1.013430 1.379030 26 1 0 7.187867 0.370954 1.741175 27 1 0 6.355937 1.909413 2.012597 28 1 0 6.607873 1.322294 0.353511 29 6 0 4.788774 -0.209215 2.909442 30 1 0 3.791177 -0.652727 3.025822 31 1 0 4.894796 0.609486 3.634030 32 1 0 5.536453 -0.979276 3.145051 33 6 0 2.313751 1.705610 0.199001 34 6 0 2.940118 2.092168 -1.007973 35 6 0 3.188383 3.450144 -1.234218 36 1 0 3.674095 3.745227 -2.163603 37 6 0 2.805049 4.426000 -0.314137 38 1 0 3.008101 5.477633 -0.508939 39 6 0 2.126630 4.040442 0.840369 40 1 0 1.793667 4.801534 1.543358 41 6 0 1.860569 2.691548 1.115973 42 6 0 3.256477 1.110182 -2.131215 43 1 0 2.926058 0.113904 -1.827297 44 6 0 4.761913 1.028619 -2.440902 45 1 0 5.135189 2.001178 -2.791358 46 1 0 4.947182 0.283667 -3.226655 47 1 0 5.328682 0.736092 -1.554015 48 6 0 2.460820 1.463557 -3.405211 49 1 0 1.385170 1.521474 -3.186765 50 1 0 2.621288 0.693763 -4.173005 51 1 0 2.779357 2.429313 -3.820198 52 6 0 1.113649 2.349356 2.405993 53 1 0 0.695929 1.337890 2.305059 54 6 0 -0.086756 3.274952 2.681064 55 1 0 0.233924 4.294801 2.932053 56 1 0 -0.660857 2.887761 3.533313 57 1 0 -0.751558 3.326976 1.809088 58 6 0 2.081457 2.335455 3.604526 59 1 0 2.890304 1.617226 3.442465 60 1 0 1.551689 2.061548 4.528143 61 1 0 2.526584 3.330906 3.740942 62 6 0 -3.378575 1.286623 0.065175 63 6 0 -3.208622 2.484670 -0.679288 64 6 0 -4.348716 3.203183 -1.066494 65 1 0 -4.224136 4.102976 -1.666383 66 6 0 -5.626460 2.804830 -0.683518 67 1 0 -6.496870 3.381837 -0.992319 68 6 0 -5.776599 1.686900 0.131154 69 1 0 -6.767870 1.398867 0.476947 70 6 0 -4.672926 0.919727 0.528740 71 6 0 -1.855381 3.052348 -1.096131 72 1 0 -1.061140 2.509419 -0.573547 73 6 0 -1.690489 4.531937 -0.694917 74 1 0 -2.387107 5.179691 -1.243851 75 1 0 -0.667141 4.861092 -0.920388 76 1 0 -1.871056 4.668472 0.379202 77 6 0 -1.621157 2.864941 -2.607535 78 1 0 -1.685001 1.805902 -2.892838 79 1 0 -0.625575 3.235239 -2.885412 80 1 0 -2.376294 3.419186 -3.182214 81 6 0 -4.946310 -0.224166 1.504964 82 1 0 -4.002123 -0.725212 1.730114 83 6 0 -2.400947 -1.689188 0.136791 84 6 0 -3.046586 -1.977611 -1.089317 85 6 0 -3.458478 -3.291169 -1.341462 86 1 0 -3.958311 -3.510757 -2.284008 87 6 0 -3.223144 -4.318440 -0.427560 88 1 0 -3.557170 -5.332412 -0.640713 89 6 0 -2.525708 -4.037194 0.745375 90 1 0 -2.307922 -4.841659 1.445531 91 6 0 -2.094388 -2.736799 1.044503 92 6 0 -3.209810 -0.952434 -2.208235 93 1 0 -2.790558 -0.002149 -1.870857 94 6 0 -4.679199 -0.698186 -2.592810 95 1 0 -5.157657 -1.628221 -2.930274 96 1 0 -4.727325 0.028275 -3.415341 97 1 0 -5.247500 -0.298402 -1.749391 98 6 0 -2.397666 -1.377350 -3.449156 99 1 0 -1.345741 -1.546934 -3.183434 100 1 0 -2.443410 -0.589881 -4.214373 101 1 0 -2.796597 -2.302310 -3.887260 102 6 0 -1.327538 -2.518532 2.350112 103 1 0 -0.848425 -1.530904 2.310616 104 6 0 -0.188425 -3.537183 2.546182 105 1 0 -0.574397 -4.554471 2.694723 106 1 0 0.398473 -3.269033 3.434887 107 1 0 0.481579 -3.546145 1.676704 108 6 0 -2.280750 -2.521352 3.563501 109 1 0 -3.041861 -1.737140 3.475586 110 1 0 -1.719745 -2.354042 4.493740 111 1 0 -2.795775 -3.488997 3.638666 112 6 0 -5.896167 -1.295921 0.941713 113 1 0 -6.082574 -2.063719 1.704744 114 1 0 -5.464431 -1.783640 0.063516 115 1 0 -6.861690 -0.853478 0.660191 116 6 0 -5.480380 0.334205 2.840353 117 1 0 -4.782353 1.067414 3.265240 118 1 0 -5.616716 -0.482567 3.562472 119 1 0 -6.449908 0.830101 2.697894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0746345 0.0434278 0.0372067 Leave Link 202 at Fri Oct 6 19:37:51 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11006.5033709641 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3232456324 Hartrees. Nuclear repulsion after empirical dispersion term = 11006.1801253317 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 19:37:51 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.55D-07 NDBF= 7492 NBFD= 7492 NRank= 7426 NBFDU= 7426 S*AI*S= 14.8129679663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1519 1523 1534 1546 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 19:45:27 2017, MaxMem= 2147483648 cpu: 3629.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 19:45:28 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000965 -0.000470 -0.006438 Ang= 0.75 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0075 S= 1.0025 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26088457246 Leave Link 401 at Fri Oct 6 19:46:12 2017, MaxMem= 2147483648 cpu: 348.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.14063305323 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.14063305323 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-01 BMatP= 1.93D-01 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 Gap= 0.465 Goal= None Shift= 0.000 GapD= 0.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.19D-04 MaxDP=1.37D-02 OVMax= 3.94D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.19D-04 CP: 9.99D-01 E= -8421.21465702591 Delta-E= -0.074023972680 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21465702591 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-03 BMatP= 1.93D-01 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.238D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.237D-01 0.976D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=2.09D-02 DE=-7.40D-02 OVMax= 5.95D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.26D-05 CP: 9.99D-01 9.29D-01 E= -8421.20734936820 Delta-E= 0.007307657710 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21465702591 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 4.18D-03 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01 Coeff-Com: -0.718D-03 0.728D+00 0.272D+00 Coeff-En: 0.000D+00 0.813D+00 0.187D+00 Coeff: -0.150D-03 0.795D+00 0.205D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.03D-05 MaxDP=1.32D-02 DE= 7.31D-03 OVMax= 5.01D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.79D-05 CP: 9.99D-01 9.66D-01 4.39D-01 E= -8421.21544332211 Delta-E= -0.008093953904 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21544332211 IErMin= 4 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 4.18D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: -0.154D-02 0.470D+00 0.848D-01 0.447D+00 Coeff-En: 0.000D+00 0.312D+00 0.000D+00 0.688D+00 Coeff: -0.153D-02 0.470D+00 0.846D-01 0.447D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.40D-03 DE=-8.09D-03 OVMax= 1.85D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 9.78D-01 3.32D-01 4.13D-01 E= -8421.21578696815 Delta-E= -0.000343646039 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21578696815 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 1.57D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.109D-02 0.287D+00 0.284D-01 0.390D+00 0.296D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.168D+00 0.832D+00 Coeff: -0.108D-02 0.286D+00 0.283D-01 0.390D+00 0.297D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=3.11D-03 DE=-3.44D-04 OVMax= 1.70D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.75D-06 CP: 9.99D-01 9.79D-01 2.99D-01 6.61D-01 3.05D-01 E= -8421.21588459706 Delta-E= -0.000097628919 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21588459706 IErMin= 6 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 3.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-03 0.117D+00 0.407D-02 0.199D+00 0.237D+00 0.443D+00 Coeff: -0.471D-03 0.117D+00 0.407D-02 0.199D+00 0.237D+00 0.443D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=7.12D-04 DE=-9.76D-05 OVMax= 3.76D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.21690020301 Delta-E= -0.001015605943 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21690020301 IErMin= 1 ErrMin= 4.17D-05 ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 4.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=7.12D-04 DE=-1.02D-03 OVMax= 2.04D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -8421.21690403423 Delta-E= -0.000003831217 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21690403423 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 4.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D+00 0.648D+00 Coeff: 0.352D+00 0.648D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=9.30D-04 DE=-3.83D-06 OVMax= 5.22D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 1.00D+00 1.00D+00 E= -8421.21689215172 Delta-E= 0.000011882501 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21690403423 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-01 0.612D+00 0.355D+00 Coeff: 0.332D-01 0.612D+00 0.355D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=1.09D-03 DE= 1.19D-05 OVMax= 5.99D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.03D+00 1.71D-01 E= -8421.21690731815 Delta-E= -0.000015166421 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21690731815 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-04 0.452D+00 0.294D+00 0.254D+00 Coeff: -0.859D-04 0.452D+00 0.294D+00 0.254D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=4.58D-04 DE=-1.52D-05 OVMax= 2.59D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 1.00D+00 1.03D+00 3.96D-01 3.34D-01 E= -8421.21690990933 Delta-E= -0.000002591183 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21690990933 IErMin= 5 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 8.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.274D+00 0.183D+00 0.197D+00 0.351D+00 Coeff: -0.439D-02 0.274D+00 0.183D+00 0.197D+00 0.351D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=9.21D-05 DE=-2.59D-06 OVMax= 4.48D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.03D+00 3.63D-01 4.21D-01 6.95D-01 E= -8421.21691004685 Delta-E= -0.000000137523 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21691004685 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.883D-01 0.618D-01 0.826D-01 0.261D+00 0.509D+00 Coeff: -0.284D-02 0.883D-01 0.618D-01 0.826D-01 0.261D+00 0.509D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.80D-05 DE=-1.38D-07 OVMax= 9.36D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 1.03D+00 3.70D-01 4.04D-01 7.39D-01 CP: 7.87D-01 E= -8421.21691006135 Delta-E= -0.000000014501 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21691006135 IErMin= 7 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 5.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.152D-01 0.116D-01 0.242D-01 0.112D+00 0.327D+00 Coeff-Com: 0.511D+00 Coeff: -0.104D-02 0.152D-01 0.116D-01 0.242D-01 0.112D+00 0.327D+00 Coeff: 0.511D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=9.40D-06 DE=-1.45D-08 OVMax= 2.45D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.03D+00 3.68D-01 4.10D-01 7.40D-01 CP: 8.68D-01 8.74D-01 E= -8421.21691006228 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21691006228 IErMin= 8 ErrMin= 4.26D-07 ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 7.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03-0.472D-02-0.258D-02 0.393D-02 0.392D-01 0.161D+00 Coeff-Com: 0.390D+00 0.414D+00 Coeff: -0.296D-03-0.472D-02-0.258D-02 0.393D-02 0.392D-01 0.161D+00 Coeff: 0.390D+00 0.414D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.46D-06 DE=-9.31D-10 OVMax= 8.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.03D+00 3.69D-01 4.12D-01 7.47D-01 CP: 8.71D-01 9.58D-01 7.69D-01 E= -8421.21691006356 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21691006356 IErMin= 9 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-04-0.655D-02-0.438D-02-0.355D-02-0.420D-02 0.157D-01 Coeff-Com: 0.112D+00 0.262D+00 0.629D+00 Coeff: 0.376D-04-0.655D-02-0.438D-02-0.355D-02-0.420D-02 0.157D-01 Coeff: 0.112D+00 0.262D+00 0.629D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.29D-06 DE=-1.27D-09 OVMax= 4.46D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.15D-09 CP: 1.00D+00 1.03D+00 3.69D-01 4.13D-01 7.53D-01 CP: 8.78D-01 9.84D-01 8.43D-01 9.36D-01 E= -8421.21691006406 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 9.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21691006406 IErMin=10 ErrMin= 9.75D-08 ErrMax= 9.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.341D-02-0.248D-02-0.384D-02-0.154D-01-0.368D-01 Coeff-Com: -0.341D-01 0.685D-01 0.468D+00 0.560D+00 Coeff: 0.117D-03-0.341D-02-0.248D-02-0.384D-02-0.154D-01-0.368D-01 Coeff: -0.341D-01 0.685D-01 0.468D+00 0.560D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=2.54D-06 DE=-5.02D-10 OVMax= 3.59D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.90D-09 CP: 1.00D+00 1.03D+00 3.69D-01 4.13D-01 7.54D-01 CP: 8.86D-01 9.87D-01 8.92D-01 1.12D+00 8.32D-01 E= -8421.21691006391 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21691006406 IErMin=11 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.807D-03-0.710D-03-0.202D-02-0.115D-01-0.357D-01 Coeff-Com: -0.688D-01-0.392D-01 0.153D+00 0.440D+00 0.565D+00 Coeff: 0.106D-03-0.807D-03-0.710D-03-0.202D-02-0.115D-01-0.357D-01 Coeff: -0.688D-01-0.392D-01 0.153D+00 0.440D+00 0.565D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=1.31D-06 DE= 1.53D-10 OVMax= 1.81D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 2.67D-09 CP: 1.00D+00 1.03D+00 3.69D-01 4.13D-01 7.54D-01 CP: 8.86D-01 1.01D+00 9.09D-01 1.20D+00 1.12D+00 CP: 8.85D-01 E= -8421.21691006415 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -8421.21691006415 IErMin=12 ErrMin= 3.22D-08 ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04 0.616D-03 0.340D-03-0.163D-03-0.351D-02-0.144D-01 Coeff-Com: -0.389D-01-0.503D-01-0.339D-01 0.153D+00 0.398D+00 0.588D+00 Coeff: 0.355D-04 0.616D-03 0.340D-03-0.163D-03-0.351D-02-0.144D-01 Coeff: -0.389D-01-0.503D-01-0.339D-01 0.153D+00 0.398D+00 0.588D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.28D-09 MaxDP=5.17D-07 DE=-2.47D-10 OVMax= 1.22D-06 SCF Done: E(UB97D) = -8421.21691006 A.U. after 18 cycles NFock= 18 Conv=0.23D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0074 S= 1.0025 = 0.000000000000E+00 KE= 8.403709918353D+03 PE=-4.201941144821D+04 EE= 1.418830449446D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0074, after 2.0000 Leave Link 502 at Fri Oct 6 20:05:05 2017, MaxMem= 2147483648 cpu: 9035.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 20:05:10 2017, MaxMem= 2147483648 cpu: 34.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 20:05:10 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 20:07:09 2017, MaxMem= 2147483648 cpu: 940.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.08216451D-02 1.72036727D-02-3.73913475D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.003868870 0.000733716 -0.001660652 2 33 -0.004525906 0.000912611 -0.001929969 3 32 -0.000113760 0.002038587 0.001142164 4 6 -0.001060377 0.001210578 0.001828597 5 6 -0.000788716 -0.001249314 0.001033348 6 6 -0.000373509 -0.000133393 -0.000212095 7 1 -0.000130816 -0.000229338 0.000002621 8 6 -0.000381067 0.000366696 -0.000065310 9 1 0.000012417 -0.000115060 -0.000118072 10 6 -0.000090052 0.000030111 -0.000036594 11 1 0.000032028 -0.000227980 0.000128278 12 6 0.000009203 -0.001586928 -0.001544520 13 6 0.001612744 -0.001253749 0.000867587 14 1 0.001561662 -0.002348492 0.000231072 15 6 -0.000101739 -0.000095480 0.000358823 16 1 0.000325092 0.000069094 0.000072043 17 1 -0.000014476 -0.000063040 -0.000113700 18 1 -0.000065613 -0.000208649 -0.000286883 19 6 0.000735363 -0.000602241 -0.000310426 20 1 0.000140758 0.000178932 0.000587469 21 1 0.000461755 0.000028709 -0.000270052 22 1 0.000088190 0.000037391 -0.000084444 23 6 0.000372974 0.000398599 0.000919536 24 1 -0.000706457 0.000254863 0.000978369 25 6 0.000167138 0.000417658 -0.000184755 26 1 -0.000184550 0.000032786 -0.000038563 27 1 0.000064351 -0.000085676 0.000018615 28 1 0.000467822 0.000105926 -0.000917071 29 6 0.000025735 0.000287572 0.000240907 30 1 -0.000099368 -0.000334677 -0.000037506 31 1 0.000081340 -0.000141033 0.000147728 32 1 0.000017498 0.000081730 0.000069064 33 6 -0.000151078 0.000978593 0.004888619 34 6 0.000148287 0.001940585 -0.002860798 35 6 -0.001138706 -0.001898080 -0.000903394 36 1 -0.000055938 0.000012087 0.000058620 37 6 0.000021243 0.001570568 -0.000728968 38 1 -0.000187480 -0.000105346 0.000089371 39 6 0.000315398 -0.000472848 0.000615990 40 1 -0.000036477 0.000194012 -0.000026518 41 6 -0.000233303 -0.000834936 0.000892471 42 6 -0.000434884 -0.000730257 -0.001948824 43 1 -0.001522371 -0.000973835 -0.000660326 44 6 0.000736658 -0.000674384 -0.000577991 45 1 -0.000097666 0.000066286 -0.000002590 46 1 0.000103873 -0.000236041 -0.000188703 47 1 -0.000878997 0.000386790 0.001397496 48 6 0.000663709 -0.000192787 -0.000547850 49 1 -0.000304718 -0.000113937 -0.000290320 50 1 -0.000008054 -0.000000904 0.000054499 51 1 -0.000111864 -0.000166882 0.000283639 52 6 0.000676537 0.000902845 -0.000445496 53 1 -0.000449747 -0.000184262 -0.000089252 54 6 0.000742910 0.000146437 -0.000954568 55 1 -0.000032407 -0.000157015 -0.000185677 56 1 -0.000112173 0.000061917 -0.000092962 57 1 -0.000416842 0.000157312 0.000723675 58 6 0.000450731 -0.000329848 -0.000055052 59 1 -0.000838725 0.000543920 -0.000113050 60 1 0.000045810 -0.000101872 -0.000168210 61 1 -0.000036344 -0.000095181 0.000108399 62 6 0.000912975 -0.001317108 0.003110648 63 6 0.000514897 0.001095139 0.000691944 64 6 0.000215823 -0.000014652 -0.000172373 65 1 0.000063134 0.000190511 0.000027817 66 6 0.000518372 -0.000285136 -0.000083674 67 1 0.000022600 0.000094679 -0.000110384 68 6 0.000078392 -0.000064944 -0.000568081 69 1 -0.000034747 -0.000023646 0.000018659 70 6 -0.000488642 0.000257479 -0.001097071 71 6 -0.001008898 0.000668465 0.000404389 72 1 -0.000581713 0.001086644 0.000269546 73 6 -0.000017234 -0.000279697 -0.000233099 74 1 -0.000188717 0.000045386 0.000022021 75 1 0.000178666 0.000240916 0.000159058 76 1 0.000073481 -0.000048230 -0.000427801 77 6 -0.000561144 0.000409784 -0.000220902 78 1 0.000106738 -0.000144440 0.000574382 79 1 -0.000054310 -0.000033155 -0.000160344 80 1 -0.000008149 -0.000061892 -0.000003275 81 6 -0.001280175 -0.000011942 0.000729597 82 1 0.000044953 0.000671818 0.000807868 83 6 0.000748099 0.000173819 0.003852106 84 6 -0.000857139 -0.002250310 -0.002105067 85 6 0.001041861 0.001791217 -0.000639543 86 1 -0.000067834 0.000009323 0.000165575 87 6 -0.000189267 -0.001569109 -0.000612418 88 1 0.000131311 0.000101794 0.000062781 89 6 0.000016262 0.000387909 0.000300180 90 1 0.000144159 -0.000079225 -0.000047131 91 6 0.001144630 0.000281023 0.000572113 92 6 0.000712485 0.000662658 -0.001705605 93 1 0.001259861 0.000663167 -0.001024749 94 6 -0.000650097 0.000541643 -0.000346648 95 1 0.000114125 -0.000010810 -0.000148824 96 1 0.000052593 0.000104140 -0.000039705 97 1 0.000133011 0.000003938 0.000677636 98 6 -0.000243857 0.000193524 -0.000427310 99 1 -0.000451797 0.000263270 -0.000136209 100 1 -0.000054592 -0.000052779 0.000045688 101 1 -0.000066703 0.000129692 0.000175052 102 6 -0.000211523 -0.001159257 0.000254187 103 1 0.000545486 0.000041946 0.000029720 104 6 -0.000664452 -0.000161600 -0.000752797 105 1 -0.000045799 -0.000047472 -0.000123691 106 1 -0.000013162 -0.000055318 -0.000026176 107 1 0.000371187 0.000174824 0.000390929 108 6 -0.000256746 0.000400618 -0.000448819 109 1 0.000419267 -0.000535446 -0.000649065 110 1 -0.000100472 0.000155568 -0.000138397 111 1 0.000037859 0.000103739 0.000122352 112 6 0.000557369 -0.000638500 0.000146608 113 1 -0.000012119 -0.000004970 -0.000028105 114 1 -0.000267157 -0.000149376 -0.000775763 115 1 0.000037178 0.000182902 0.000064144 116 6 0.000040402 -0.000414648 0.000475582 117 1 -0.000018996 -0.000034682 -0.000062629 118 1 -0.000067911 0.000071556 0.000031341 119 1 -0.000039737 0.000045809 0.000045892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888619 RMS 0.000793769 Leave Link 716 at Fri Oct 6 20:07:09 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017078705 RMS 0.001756286 Search for a local minimum. Step number 7 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17563D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 7 DE= -1.41D-03 DEPred=-5.00D-03 R= 2.83D-01 Trust test= 2.83D-01 RLast= 2.82D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00237 0.00240 0.00241 0.00242 0.00250 Eigenvalues --- 0.00336 0.00361 0.00374 0.00389 0.00393 Eigenvalues --- 0.00394 0.00408 0.00423 0.00531 0.01050 Eigenvalues --- 0.01228 0.01252 0.01253 0.01267 0.01281 Eigenvalues --- 0.01317 0.01335 0.01351 0.01369 0.01415 Eigenvalues --- 0.01515 0.01722 0.01779 0.01839 0.01898 Eigenvalues --- 0.01989 0.01994 0.02016 0.02076 0.02109 Eigenvalues --- 0.02114 0.02116 0.02123 0.02125 0.02131 Eigenvalues --- 0.02136 0.02137 0.02155 0.02160 0.02165 Eigenvalues --- 0.02170 0.02187 0.02197 0.02201 0.02206 Eigenvalues --- 0.03594 0.03599 0.03606 0.03647 0.03656 Eigenvalues --- 0.03665 0.03691 0.03767 0.04734 0.04830 Eigenvalues --- 0.04859 0.04864 0.04902 0.04909 0.04917 Eigenvalues --- 0.04921 0.05111 0.05277 0.05363 0.05366 Eigenvalues --- 0.05374 0.05386 0.05395 0.05419 0.05431 Eigenvalues --- 0.05433 0.05437 0.05439 0.05452 0.05457 Eigenvalues --- 0.05462 0.05463 0.05471 0.05479 0.05488 Eigenvalues --- 0.05506 0.05541 0.05544 0.05546 0.05551 Eigenvalues --- 0.05552 0.05555 0.05559 0.05561 0.05564 Eigenvalues --- 0.05565 0.05567 0.05584 0.05587 0.05593 Eigenvalues --- 0.05600 0.05602 0.05602 0.05606 0.05607 Eigenvalues --- 0.05633 0.05936 0.07294 0.08340 0.08675 Eigenvalues --- 0.10286 0.12203 0.12826 0.13713 0.13778 Eigenvalues --- 0.14001 0.14292 0.15877 0.15958 0.15990 Eigenvalues --- 0.15992 0.15992 0.15993 0.15994 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16011 Eigenvalues --- 0.16024 0.16058 0.16325 0.16663 0.16786 Eigenvalues --- 0.16801 0.16830 0.16864 0.16929 0.17104 Eigenvalues --- 0.18107 0.18331 0.18345 0.18364 0.18412 Eigenvalues --- 0.18452 0.18486 0.18505 0.20168 0.21378 Eigenvalues --- 0.22061 0.22081 0.22089 0.22494 0.23315 Eigenvalues --- 0.23412 0.23438 0.23442 0.24023 0.24376 Eigenvalues --- 0.24798 0.24817 0.24834 0.24850 0.24865 Eigenvalues --- 0.24901 0.24915 0.24936 0.24967 0.24977 Eigenvalues --- 0.24996 0.25241 0.28034 0.28124 0.28206 Eigenvalues --- 0.28298 0.28316 0.28328 0.28340 0.28342 Eigenvalues --- 0.28342 0.28353 0.28401 0.28420 0.28520 Eigenvalues --- 0.28543 0.28544 0.28606 0.29014 0.29263 Eigenvalues --- 0.29469 0.29538 0.29578 0.29629 0.29724 Eigenvalues --- 0.29741 0.33000 0.33761 0.33778 0.33782 Eigenvalues --- 0.33790 0.33792 0.33798 0.33802 0.33807 Eigenvalues --- 0.33809 0.33810 0.33811 0.33813 0.33829 Eigenvalues --- 0.33840 0.33849 0.33851 0.33857 0.33865 Eigenvalues --- 0.33874 0.33879 0.33883 0.33888 0.33893 Eigenvalues --- 0.33895 0.33899 0.33900 0.33915 0.33922 Eigenvalues --- 0.33925 0.33929 0.33932 0.33952 0.33992 Eigenvalues --- 0.33994 0.34000 0.34018 0.34021 0.34030 Eigenvalues --- 0.34042 0.34071 0.34082 0.34089 0.34106 Eigenvalues --- 0.34139 0.34153 0.34181 0.34250 0.34288 Eigenvalues --- 0.34298 0.34316 0.34359 0.34404 0.34474 Eigenvalues --- 0.34655 0.34767 0.34915 0.34916 0.34916 Eigenvalues --- 0.34919 0.34921 0.34974 0.34986 0.35009 Eigenvalues --- 0.35019 0.35065 0.35117 0.35139 0.35174 Eigenvalues --- 0.37787 0.38213 0.39228 0.39599 0.39947 Eigenvalues --- 0.40026 0.40229 0.41839 0.42784 0.42876 Eigenvalues --- 0.43072 0.43775 0.45115 0.45167 0.45175 Eigenvalues --- 0.45270 0.45346 0.45509 0.45556 0.45574 Eigenvalues --- 0.46625 0.46780 0.46818 0.46975 0.59449 Eigenvalues --- 0.78256 RFO step: Lambda=-6.40333975D-03 EMin= 2.06371793D-03 Quartic linear search produced a step of -0.33081. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.18187658 RMS(Int)= 0.00271322 Iteration 2 RMS(Cart)= 0.01224319 RMS(Int)= 0.00004232 Iteration 3 RMS(Cart)= 0.00004042 RMS(Int)= 0.00004151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004151 ITry= 1 IFail=0 DXMaxC= 8.48D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79178 -0.00227 0.01088 -0.03541 -0.02453 4.76725 R2 3.79593 -0.00511 -0.00091 -0.01883 -0.01973 3.77619 R3 3.80633 0.00102 0.01678 -0.03817 -0.02139 3.78494 R4 4.77883 -0.00272 0.01134 -0.03904 -0.02770 4.75114 R5 3.77804 -0.00282 -0.00357 -0.00171 -0.00528 3.77276 R6 3.79802 0.00151 0.01041 -0.02278 -0.01237 3.78565 R7 2.68764 -0.00768 -0.00135 -0.00563 -0.00695 2.68069 R8 2.69748 -0.00089 0.00068 -0.00613 -0.00543 2.69205 R9 2.65238 -0.00011 -0.00025 0.00069 0.00044 2.65282 R10 2.88186 0.00154 0.00090 0.00059 0.00149 2.88335 R11 2.05641 -0.00020 -0.00011 -0.00003 -0.00013 2.05627 R12 2.62499 0.00118 0.00029 0.00146 0.00171 2.62670 R13 2.05805 -0.00003 -0.00001 -0.00001 -0.00002 2.05803 R14 2.63107 0.00197 0.00023 0.00224 0.00245 2.63352 R15 2.05349 0.00010 0.00018 -0.00044 -0.00026 2.05323 R16 2.64731 0.00095 -0.00013 0.00129 0.00117 2.64847 R17 2.88996 -0.00003 -0.00012 0.00002 -0.00010 2.88986 R18 2.06711 0.00224 0.00020 0.00238 0.00258 2.06969 R19 2.91496 -0.00029 -0.00021 0.00008 -0.00012 2.91484 R20 2.91149 0.00033 -0.00020 0.00095 0.00075 2.91224 R21 2.07516 -0.00023 0.00008 -0.00050 -0.00042 2.07474 R22 2.07530 -0.00002 -0.00034 0.00078 0.00044 2.07574 R23 2.07472 -0.00029 -0.00031 0.00038 0.00007 2.07478 R24 2.07624 -0.00030 -0.00037 0.00043 0.00007 2.07631 R25 2.07416 0.00048 -0.00036 0.00155 0.00119 2.07534 R26 2.07668 -0.00001 0.00017 -0.00044 -0.00027 2.07641 R27 2.06691 -0.00087 0.00059 -0.00180 -0.00121 2.06570 R28 2.90964 -0.00061 -0.00020 -0.00074 -0.00093 2.90870 R29 2.92069 0.00035 0.00037 -0.00036 0.00001 2.92069 R30 2.07557 0.00015 0.00016 -0.00030 -0.00013 2.07544 R31 2.07398 0.00009 0.00000 0.00013 0.00013 2.07411 R32 2.07164 0.00075 -0.00008 0.00163 0.00156 2.07320 R33 2.07478 -0.00026 -0.00026 0.00039 0.00014 2.07492 R34 2.07572 0.00020 -0.00009 0.00068 0.00059 2.07632 R35 2.07658 0.00005 -0.00001 0.00004 0.00002 2.07660 R36 2.67151 0.00752 0.00508 -0.00369 0.00140 2.67290 R37 2.68467 -0.00038 0.00528 -0.01402 -0.00872 2.67595 R38 2.64354 0.00150 -0.00066 0.00268 0.00201 2.64555 R39 2.88210 0.00070 0.00043 -0.00077 -0.00034 2.88175 R40 2.05863 -0.00003 -0.00028 0.00073 0.00045 2.05908 R41 2.63601 -0.00078 0.00090 -0.00218 -0.00129 2.63472 R42 2.05721 0.00010 0.00011 -0.00015 -0.00004 2.05717 R43 2.63330 -0.00008 -0.00016 0.00017 0.00000 2.63330 R44 2.05652 -0.00016 -0.00015 0.00013 -0.00002 2.05651 R45 2.64984 -0.00060 -0.00075 0.00126 0.00052 2.65036 R46 2.89019 -0.00081 0.00045 -0.00249 -0.00204 2.88815 R47 2.06501 -0.00141 0.00007 -0.00243 -0.00237 2.06264 R48 2.90852 0.00002 0.00037 -0.00057 -0.00021 2.90831 R49 2.91594 0.00063 0.00021 0.00037 0.00058 2.91652 R50 2.07700 -0.00003 -0.00021 0.00040 0.00019 2.07719 R51 2.07585 -0.00004 0.00017 -0.00039 -0.00022 2.07563 R52 2.06436 0.00169 -0.00033 0.00407 0.00374 2.06810 R53 2.07706 -0.00036 0.00008 -0.00035 -0.00027 2.07679 R54 2.07684 -0.00004 -0.00008 0.00015 0.00007 2.07691 R55 2.07557 0.00006 -0.00037 0.00095 0.00058 2.07615 R56 2.07676 -0.00030 -0.00077 0.00170 0.00093 2.07769 R57 2.91126 -0.00005 -0.00064 0.00158 0.00095 2.91221 R58 2.91124 0.00006 0.00002 0.00086 0.00088 2.91212 R59 2.07519 0.00011 -0.00016 0.00047 0.00031 2.07550 R60 2.07512 -0.00010 0.00013 -0.00042 -0.00028 2.07484 R61 2.07441 -0.00082 -0.00037 -0.00017 -0.00054 2.07387 R62 2.06694 0.00100 -0.00025 0.00315 0.00289 2.06983 R63 2.07762 -0.00015 0.00024 -0.00072 -0.00049 2.07714 R64 2.07670 0.00012 -0.00018 0.00052 0.00034 2.07704 R65 2.68476 -0.00383 -0.00157 -0.00009 -0.00165 2.68311 R66 2.68903 -0.00164 -0.00096 -0.00218 -0.00311 2.68591 R67 2.64967 0.00019 -0.00012 0.00071 0.00059 2.65026 R68 2.88286 0.00073 0.00089 -0.00071 0.00018 2.88304 R69 2.05713 -0.00018 -0.00018 0.00016 -0.00002 2.05711 R70 2.63072 0.00063 0.00073 -0.00061 0.00010 2.63081 R71 2.05790 0.00001 -0.00001 0.00004 0.00003 2.05793 R72 2.62937 0.00090 0.00051 0.00005 0.00054 2.62991 R73 2.05725 -0.00003 0.00005 -0.00016 -0.00011 2.05714 R74 2.64880 0.00087 -0.00013 0.00095 0.00082 2.64963 R75 2.88840 0.00063 0.00025 -0.00154 -0.00128 2.88712 R76 2.06896 0.00103 -0.00002 0.00116 0.00114 2.07009 R77 2.91370 -0.00009 -0.00003 -0.00012 -0.00015 2.91355 R78 2.91185 -0.00009 -0.00019 0.00040 0.00021 2.91206 R79 2.07542 -0.00017 0.00003 -0.00026 -0.00023 2.07520 R80 2.07562 -0.00029 -0.00035 0.00043 0.00008 2.07571 R81 2.07438 -0.00040 -0.00011 -0.00023 -0.00035 2.07403 R82 2.07615 -0.00029 -0.00029 0.00020 -0.00009 2.07606 R83 2.07485 0.00010 -0.00016 0.00058 0.00042 2.07526 R84 2.07670 0.00002 0.00015 -0.00032 -0.00018 2.07652 R85 2.06424 0.00036 0.00094 -0.00109 -0.00015 2.06409 R86 2.90805 -0.00008 -0.00004 -0.00029 -0.00033 2.90772 R87 2.91549 0.00050 -0.00003 0.00102 0.00099 2.91649 R88 2.67473 0.00627 0.00318 -0.00156 0.00162 2.67635 R89 2.68275 -0.00133 0.00366 -0.01056 -0.00690 2.67585 R90 2.64472 0.00146 -0.00041 0.00199 0.00157 2.64629 R91 2.88430 0.00064 0.00071 -0.00215 -0.00143 2.88287 R92 2.05837 -0.00017 -0.00017 0.00024 0.00008 2.05844 R93 2.63607 -0.00113 0.00097 -0.00264 -0.00168 2.63439 R94 2.05724 0.00011 0.00009 -0.00008 0.00001 2.05725 R95 2.63296 -0.00053 0.00005 -0.00069 -0.00063 2.63233 R96 2.05695 -0.00013 -0.00007 0.00001 -0.00007 2.05688 R97 2.65003 -0.00051 -0.00061 0.00109 0.00049 2.65052 R98 2.89092 -0.00095 0.00051 -0.00258 -0.00207 2.88885 R99 2.06373 -0.00128 0.00014 -0.00227 -0.00214 2.06160 R100 2.91020 -0.00041 0.00030 -0.00168 -0.00138 2.90882 R101 2.91534 0.00084 0.00028 0.00072 0.00100 2.91634 R102 2.07678 0.00008 -0.00021 0.00051 0.00030 2.07708 R103 2.07579 -0.00003 0.00013 -0.00028 -0.00015 2.07565 R104 2.06504 0.00060 -0.00037 0.00322 0.00286 2.06789 R105 2.07518 0.00042 -0.00014 0.00112 0.00099 2.07617 R106 2.07677 0.00000 -0.00005 0.00013 0.00008 2.07685 R107 2.07580 0.00003 -0.00035 0.00083 0.00048 2.07628 R108 2.07571 -0.00022 -0.00043 0.00098 0.00055 2.07626 R109 2.91145 0.00018 -0.00057 0.00181 0.00124 2.91269 R110 2.91590 -0.00082 0.00017 -0.00151 -0.00134 2.91456 R111 2.07518 -0.00007 -0.00018 0.00026 0.00008 2.07527 R112 2.07539 0.00000 0.00010 -0.00018 -0.00008 2.07531 R113 2.07438 -0.00054 -0.00063 0.00079 0.00016 2.07454 R114 2.07182 0.00071 0.00008 0.00080 0.00087 2.07270 R115 2.07704 -0.00010 0.00019 -0.00053 -0.00034 2.07670 R116 2.07632 0.00012 -0.00018 0.00058 0.00039 2.07672 R117 2.07567 -0.00002 0.00001 -0.00006 -0.00005 2.07562 R118 2.06620 0.00068 0.00024 0.00151 0.00175 2.06795 R119 2.07633 -0.00004 0.00004 -0.00021 -0.00017 2.07616 R120 2.07472 0.00001 0.00002 -0.00004 -0.00002 2.07469 R121 2.07626 0.00007 0.00000 0.00012 0.00012 2.07638 R122 2.07543 -0.00006 -0.00009 0.00008 -0.00001 2.07542 A1 2.00454 -0.00804 -0.01142 0.00443 -0.00723 1.99731 A2 1.49377 0.00769 -0.00474 0.05188 0.04721 1.54098 A3 1.84337 -0.00081 -0.00035 0.00062 0.00039 1.84376 A4 2.00776 -0.00229 -0.00813 0.01061 0.00229 2.01005 A5 1.54179 0.00410 -0.00769 0.05249 0.04481 1.58660 A6 1.79413 -0.00021 -0.00248 0.00322 0.00070 1.79484 A7 1.67238 -0.00519 0.01091 -0.02946 -0.01855 1.65383 A8 2.12472 -0.01708 -0.00681 -0.00707 -0.01415 2.11057 A9 2.06465 0.01338 0.00603 0.00390 0.00970 2.07435 A10 2.08584 0.00385 0.00086 0.00748 0.00823 2.09407 A11 2.07392 0.00128 0.00025 -0.00133 -0.00101 2.07291 A12 2.18061 -0.01170 -0.00326 -0.01168 -0.01497 2.16564 A13 2.02849 0.01041 0.00293 0.01297 0.01587 2.04435 A14 2.07374 0.00124 0.00028 0.00170 0.00198 2.07573 A15 2.12317 -0.00222 -0.00063 -0.00253 -0.00316 2.12001 A16 2.08623 0.00098 0.00035 0.00084 0.00120 2.08743 A17 2.10083 -0.00003 -0.00018 -0.00048 -0.00065 2.10019 A18 2.08284 0.00010 0.00049 0.00088 0.00134 2.08418 A19 2.09919 -0.00007 -0.00030 -0.00031 -0.00060 2.09859 A20 2.07783 0.00014 0.00034 -0.00040 -0.00006 2.07777 A21 2.12030 0.00023 -0.00002 0.00000 -0.00002 2.12028 A22 2.08504 -0.00037 -0.00032 0.00041 0.00009 2.08513 A23 2.07584 -0.00320 -0.00084 -0.00411 -0.00489 2.07094 A24 2.14170 0.00337 0.00284 -0.00738 -0.00458 2.13713 A25 2.06274 -0.00019 -0.00202 0.01138 0.00934 2.07207 A26 1.90814 -0.00068 -0.00019 -0.00500 -0.00519 1.90295 A27 1.97172 -0.00002 -0.00030 0.00347 0.00314 1.97486 A28 1.92471 0.00072 0.00053 0.00239 0.00288 1.92759 A29 1.84480 0.00066 0.00200 -0.00255 -0.00054 1.84426 A30 1.87768 -0.00095 -0.00006 -0.00710 -0.00716 1.87053 A31 1.93273 0.00018 -0.00190 0.00778 0.00585 1.93858 A32 1.95095 0.00031 -0.00030 0.00186 0.00157 1.95252 A33 1.90876 -0.00014 -0.00114 0.00216 0.00102 1.90978 A34 1.93701 -0.00026 0.00032 -0.00143 -0.00111 1.93590 A35 1.88553 -0.00012 0.00062 -0.00205 -0.00143 1.88409 A36 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0.00051 0.00681 0.00734 -0.06073 D195 -0.05185 -0.00035 0.00014 -0.00606 -0.00591 -0.05777 D196 -2.12300 -0.00018 0.00169 -0.00528 -0.00358 -2.12659 D197 1.98153 -0.00052 0.00084 -0.00512 -0.00428 1.97725 D198 -3.13407 -0.00005 0.00004 -0.01469 -0.01467 3.13444 D199 1.07796 0.00011 0.00159 -0.01392 -0.01234 1.06562 D200 -1.10069 -0.00022 0.00073 -0.01376 -0.01303 -1.11373 D201 -1.15559 -0.00017 0.00014 -0.00625 -0.00612 -1.16172 D202 3.03813 -0.00015 0.00046 -0.00717 -0.00671 3.03142 D203 0.94972 -0.00014 0.00039 -0.00660 -0.00621 0.94351 D204 3.04830 -0.00015 0.00005 -0.00502 -0.00498 3.04332 D205 0.95884 -0.00014 0.00037 -0.00594 -0.00557 0.95327 D206 -1.12958 -0.00013 0.00030 -0.00537 -0.00507 -1.13464 D207 1.02239 0.00003 0.00031 -0.00332 -0.00301 1.01938 D208 -1.06707 0.00004 0.00064 -0.00424 -0.00360 -1.07067 D209 3.12770 0.00005 0.00056 -0.00366 -0.00310 3.12460 D210 -1.00136 0.00042 0.00013 0.00222 0.00235 -0.99901 D211 -3.09590 0.00046 0.00043 0.00207 0.00250 -3.09340 D212 1.09249 0.00032 0.00061 0.00045 0.00106 1.09355 D213 1.07909 -0.00027 -0.00031 -0.00151 -0.00182 1.07727 D214 -1.01545 -0.00024 -0.00002 -0.00166 -0.00167 -1.01712 D215 -3.11025 -0.00038 0.00016 -0.00328 -0.00311 -3.11336 D216 3.08975 -0.00005 0.00063 -0.00295 -0.00232 3.08742 D217 0.99521 -0.00002 0.00093 -0.00310 -0.00217 0.99304 D218 -1.09959 -0.00016 0.00110 -0.00472 -0.00361 -1.10321 D219 -3.10105 -0.00006 -0.00008 -0.00876 -0.00883 -3.10989 D220 1.09307 -0.00014 0.00015 -0.01041 -0.01025 1.08282 D221 -1.01917 0.00000 0.00026 -0.00827 -0.00801 -1.02719 D222 1.09244 -0.00024 0.00118 -0.00907 -0.00789 1.08455 D223 -0.99662 -0.00032 0.00141 -0.01072 -0.00931 -1.00593 D224 -3.10886 -0.00018 0.00151 -0.00858 -0.00707 -3.11593 D225 -0.92892 -0.00003 0.00086 -0.01004 -0.00918 -0.93810 D226 -3.01798 -0.00011 0.00109 -0.01169 -0.01060 -3.02858 D227 1.15296 0.00003 0.00120 -0.00955 -0.00836 1.14460 D228 -0.97959 -0.00048 -0.00040 -0.00014 -0.00054 -0.98014 D229 -3.07979 -0.00045 -0.00044 0.00014 -0.00030 -3.08010 D230 1.11576 -0.00048 -0.00044 -0.00003 -0.00047 1.11529 D231 1.07566 0.00014 -0.00014 0.00314 0.00300 1.07866 D232 -1.02454 0.00018 -0.00018 0.00342 0.00325 -1.02130 D233 -3.11218 0.00015 -0.00018 0.00326 0.00308 -3.10910 D234 3.09877 0.00039 -0.00052 0.00548 0.00496 3.10373 D235 0.99857 0.00042 -0.00056 0.00576 0.00520 1.00377 D236 -1.08907 0.00040 -0.00056 0.00559 0.00503 -1.08403 D237 -3.09976 -0.00017 0.00509 -0.01396 -0.00899 -3.10875 D238 0.13853 0.00032 0.00190 -0.01562 -0.01384 0.12469 D239 0.07889 0.00029 -0.00562 0.01930 0.01369 0.09257 D240 -2.96601 0.00078 -0.00881 0.01764 0.00884 -2.95718 D241 3.09948 -0.00005 -0.00511 0.01768 0.01242 3.11190 D242 -0.02850 0.00004 -0.00060 -0.00027 -0.00097 -0.02947 D243 -0.07726 -0.00019 0.00507 -0.01390 -0.00882 -0.08607 D244 3.07795 -0.00010 0.00958 -0.03185 -0.02221 3.05574 D245 3.13790 -0.00021 0.00081 -0.00700 -0.00619 3.13171 D246 -0.02277 -0.00032 0.00206 -0.01110 -0.00907 -0.03183 D247 -0.09521 0.00011 0.00395 -0.00459 -0.00068 -0.09589 D248 3.02731 0.00000 0.00520 -0.00869 -0.00355 3.02375 D249 -0.03910 -0.00058 0.00185 -0.01612 -0.01428 -0.05337 D250 -2.12006 -0.00034 0.00331 -0.01460 -0.01129 -2.13135 D251 1.99395 -0.00041 0.00399 -0.01705 -0.01307 1.98088 D252 -3.08487 -0.00033 -0.00137 -0.01796 -0.01933 -3.10420 D253 1.11735 -0.00009 0.00009 -0.01645 -0.01634 1.10101 D254 -1.05182 -0.00016 0.00077 -0.01889 -0.01813 -1.06995 D255 3.13525 0.00005 -0.00055 0.00211 0.00158 3.13683 D256 -0.03452 0.00011 0.00186 -0.00227 -0.00039 -0.03491 D257 -0.02560 -0.00006 0.00071 -0.00202 -0.00131 -0.02692 D258 3.08781 0.00000 0.00313 -0.00639 -0.00329 3.08452 D259 -3.10357 -0.00002 -0.00316 0.00791 0.00476 -3.09881 D260 0.03616 0.00013 -0.00241 0.00801 0.00563 0.04178 D261 0.00984 0.00004 -0.00074 0.00351 0.00277 0.01261 D262 -3.13362 0.00019 0.00001 0.00361 0.00364 -3.12998 D263 0.01932 0.00001 -0.00100 0.00004 -0.00099 0.01834 D264 -3.13515 -0.00011 -0.00526 0.01695 0.01169 -3.12346 D265 -3.12413 0.00016 -0.00025 0.00014 -0.00012 -3.12425 D266 0.00458 0.00005 -0.00452 0.01705 0.01255 0.01713 D267 -0.26330 0.00033 -0.00464 0.02856 0.02390 -0.23939 D268 -2.30633 0.00041 -0.00610 0.03212 0.02601 -2.28031 D269 1.79401 -0.00023 -0.00591 0.02971 0.02378 1.81779 D270 2.89180 0.00041 -0.00020 0.01079 0.01061 2.90241 D271 0.84877 0.00050 -0.00165 0.01436 0.01272 0.86149 D272 -1.33408 -0.00015 -0.00146 0.01194 0.01049 -1.32359 D273 -1.03830 0.00032 -0.00053 -0.00049 -0.00102 -1.03932 D274 -3.11881 0.00030 -0.00049 -0.00181 -0.00230 -3.12110 D275 1.07280 0.00023 -0.00041 -0.00240 -0.00281 1.06999 D276 -3.12959 -0.00010 0.00044 -0.00222 -0.00179 -3.13138 D277 1.07309 -0.00012 0.00047 -0.00354 -0.00307 1.07002 D278 -1.01849 -0.00019 0.00055 -0.00413 -0.00358 -1.02207 D279 1.13173 -0.00026 0.00078 -0.00532 -0.00454 1.12718 D280 -0.94878 -0.00028 0.00082 -0.00664 -0.00582 -0.95460 D281 -3.04036 -0.00035 0.00090 -0.00723 -0.00633 -3.04669 D282 -0.95569 -0.00037 -0.00047 -0.00308 -0.00356 -0.95925 D283 -3.04889 -0.00048 -0.00087 -0.00286 -0.00373 -3.05261 D284 1.14583 -0.00051 -0.00013 -0.00513 -0.00526 1.14058 D285 1.09740 0.00034 0.00109 -0.00097 0.00011 1.09752 D286 -0.99579 0.00023 0.00069 -0.00074 -0.00006 -0.99585 D287 -3.08426 0.00020 0.00143 -0.00301 -0.00159 -3.08585 D288 3.12825 0.00032 -0.00029 0.00152 0.00123 3.12948 D289 1.03505 0.00021 -0.00069 0.00174 0.00106 1.03611 D290 -1.05341 0.00019 0.00005 -0.00053 -0.00047 -1.05388 D291 -1.16911 0.00023 0.00076 -0.00291 -0.00216 -1.17127 D292 3.03069 0.00017 0.00080 -0.00340 -0.00260 3.02809 D293 0.94076 0.00013 0.00083 -0.00393 -0.00310 0.93767 D294 3.04654 0.00010 -0.00064 0.00146 0.00082 3.04736 D295 0.96315 0.00004 -0.00059 0.00098 0.00039 0.96353 D296 -1.12678 0.00001 -0.00056 0.00044 -0.00012 -1.12689 D297 1.01709 -0.00023 0.00009 -0.00162 -0.00154 1.01555 D298 -1.06630 -0.00029 0.00013 -0.00210 -0.00197 -1.06827 D299 3.12696 -0.00033 0.00016 -0.00264 -0.00248 3.12449 D300 -1.03136 0.00020 0.00103 -0.00143 -0.00040 -1.03176 D301 -3.13201 0.00020 0.00116 -0.00180 -0.00064 -3.13264 D302 1.06137 0.00013 0.00067 -0.00081 -0.00014 1.06123 D303 1.03665 -0.00019 0.00013 -0.00179 -0.00166 1.03499 D304 -1.06399 -0.00019 0.00025 -0.00215 -0.00190 -1.06589 D305 3.12938 -0.00026 -0.00024 -0.00117 -0.00141 3.12798 D306 3.05132 0.00010 -0.00027 0.00087 0.00061 3.05192 D307 0.95067 0.00011 -0.00014 0.00051 0.00037 0.95104 D308 -1.13914 0.00003 -0.00063 0.00149 0.00086 -1.13828 Item Value Threshold Converged? Maximum Force 0.017079 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.847507 0.001800 NO RMS Displacement 0.189258 0.001200 NO Predicted change in Energy=-3.760397D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 20:07:10 2017, MaxMem= 2147483648 cpu: 7.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.72D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.898663 -0.258465 0.678116 2 33 0 -1.788718 0.106447 0.591914 3 32 0 0.080234 -0.164180 -1.067888 4 6 0 3.509468 -1.310516 0.138118 5 6 0 3.380186 -2.511220 -0.606130 6 6 0 4.541889 -3.216536 -0.957785 7 1 0 4.448249 -4.118789 -1.558786 8 6 0 5.800621 -2.791007 -0.549632 9 1 0 6.689615 -3.352967 -0.832377 10 6 0 5.913353 -1.653787 0.247953 11 1 0 6.896599 -1.347968 0.594696 12 6 0 4.788420 -0.902767 0.615011 13 6 0 2.048420 -3.080347 -1.086311 14 1 0 1.232142 -2.559717 -0.574284 15 6 0 1.868837 -4.573837 -0.745083 16 1 0 2.560760 -5.209267 -1.313299 17 1 0 0.844360 -4.884173 -0.991445 18 1 0 2.038191 -4.754685 0.324524 19 6 0 1.870084 -2.831728 -2.596725 20 1 0 1.936963 -1.760522 -2.831811 21 1 0 0.890949 -3.197794 -2.933453 22 1 0 2.654064 -3.354181 -3.162191 23 6 0 4.966760 0.255682 1.597249 24 1 0 4.193339 1.003561 1.403821 25 6 0 6.309531 1.001537 1.497929 26 1 0 7.147666 0.382672 1.845412 27 1 0 6.271417 1.892809 2.137337 28 1 0 6.518127 1.323135 0.469985 29 6 0 4.764705 -0.281226 3.032405 30 1 0 3.777469 -0.748470 3.144881 31 1 0 4.852934 0.532444 3.765471 32 1 0 5.530322 -1.036582 3.257855 33 6 0 2.329786 1.649122 0.245838 34 6 0 3.064827 2.038902 -0.898026 35 6 0 3.303202 3.402179 -1.109103 36 1 0 3.879674 3.704015 -1.983082 37 6 0 2.797483 4.372817 -0.245391 38 1 0 2.994685 5.427732 -0.427963 39 6 0 2.005348 3.980095 0.831681 40 1 0 1.573438 4.737200 1.483254 41 6 0 1.750481 2.625714 1.091929 42 6 0 3.531833 1.067259 -1.976596 43 1 0 3.225315 0.056970 -1.699579 44 6 0 5.062274 1.059682 -2.138628 45 1 0 5.421281 2.049768 -2.453410 46 1 0 5.358548 0.327345 -2.901737 47 1 0 5.554564 0.791958 -1.198591 48 6 0 2.842380 1.380735 -3.321341 49 1 0 1.749727 1.383706 -3.203528 50 1 0 3.112383 0.621107 -4.068323 51 1 0 3.149330 2.362661 -3.706886 52 6 0 0.859330 2.261125 2.278838 53 1 0 0.505738 1.229548 2.138658 54 6 0 -0.409968 3.129382 2.378421 55 1 0 -0.173938 4.167487 2.648432 56 1 0 -1.069907 2.724697 3.157021 57 1 0 -0.957568 3.135555 1.427378 58 6 0 1.663617 2.304263 3.592622 59 1 0 2.521487 1.624614 3.549766 60 1 0 1.030970 2.014185 4.443384 61 1 0 2.039944 3.321519 3.770488 62 6 0 -3.225666 1.382894 0.051820 63 6 0 -2.942326 2.562605 -0.685711 64 6 0 -4.010000 3.381397 -1.081355 65 1 0 -3.800345 4.267406 -1.678033 66 6 0 -5.321604 3.097518 -0.710906 67 1 0 -6.134738 3.749635 -1.026339 68 6 0 -5.577630 1.993290 0.096514 69 1 0 -6.594063 1.791290 0.429813 70 6 0 -4.550305 1.128528 0.499918 71 6 0 -1.538205 3.001226 -1.090221 72 1 0 -0.803871 2.398702 -0.544584 73 6 0 -1.245633 4.467170 -0.712711 74 1 0 -1.868393 5.165337 -1.287740 75 1 0 -0.192006 4.696955 -0.921494 76 1 0 -1.433975 4.640998 0.354476 77 6 0 -1.297852 2.759974 -2.593118 78 1 0 -1.452428 1.704143 -2.854388 79 1 0 -0.269111 3.032906 -2.863685 80 1 0 -1.991780 3.365129 -3.192884 81 6 0 -4.931973 -0.000293 1.456089 82 1 0 -4.040834 -0.592380 1.675997 83 6 0 -2.552412 -1.670387 0.069644 84 6 0 -3.158030 -1.903042 -1.189287 85 6 0 -3.700098 -3.167548 -1.450393 86 1 0 -4.174541 -3.345266 -2.414683 87 6 0 -3.621259 -4.200726 -0.517799 88 1 0 -4.053327 -5.175111 -0.739275 89 6 0 -2.952337 -3.983231 0.684532 90 1 0 -2.853230 -4.798500 1.398850 91 6 0 -2.400709 -2.731555 0.994824 92 6 0 -3.156003 -0.890776 -2.330606 93 1 0 -2.671311 0.024032 -1.986557 94 6 0 -4.571651 -0.510683 -2.800565 95 1 0 -5.116802 -1.398296 -3.151385 96 1 0 -4.508759 0.201878 -3.634081 97 1 0 -5.143808 -0.045465 -1.992071 98 6 0 -2.314256 -1.420194 -3.510790 99 1 0 -1.300472 -1.679333 -3.175903 100 1 0 -2.239523 -0.652179 -4.293363 101 1 0 -2.771061 -2.316207 -3.953146 102 6 0 -1.660510 -2.577594 2.323492 103 1 0 -1.092718 -1.637364 2.296347 104 6 0 -0.624409 -3.695207 2.553995 105 1 0 -1.105245 -4.672833 2.692018 106 1 0 -0.041251 -3.478525 3.458997 107 1 0 0.065998 -3.767709 1.703554 108 6 0 -2.648279 -2.487442 3.504562 109 1 0 -3.331275 -1.636898 3.390046 110 1 0 -2.103911 -2.367952 4.451692 111 1 0 -3.252195 -3.403562 3.565411 112 6 0 -5.973428 -0.965215 0.862885 113 1 0 -6.232451 -1.733871 1.603491 114 1 0 -5.582852 -1.464235 -0.029275 115 1 0 -6.893322 -0.429087 0.591948 116 6 0 -5.418715 0.581109 2.800316 117 1 0 -4.657912 1.239167 3.240178 118 1 0 -5.632584 -0.232700 3.506911 119 1 0 -6.337913 1.166662 2.664720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753920 0.0436640 0.0373167 Leave Link 202 at Fri Oct 6 20:07:11 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11044.5236854220 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3285647354 Hartrees. Nuclear repulsion after empirical dispersion term = 11044.1951206867 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 20:07:11 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.68D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.53D-07 NDBF= 7492 NBFD= 7492 NRank= 7424 NBFDU= 7424 S*AI*S= 14.7897535589 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1538 1539 1554 1562 1571 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 20:14:42 2017, MaxMem= 2147483648 cpu: 3599.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 20:14:42 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.000348 0.016407 0.014851 Ang= -2.54 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0074 S= 1.0024 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25479470837 Leave Link 401 at Fri Oct 6 20:15:24 2017, MaxMem= 2147483648 cpu: 337.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.13296964027 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.13296964027 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 Gap= 0.425 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.46D-04 MaxDP=1.93D-02 OVMax= 6.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.46D-04 CP: 9.99D-01 E= -8421.21286201572 Delta-E= -0.079892375445 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21286201572 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 2.01D-01 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.146D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.145D-01 0.985D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=1.72D-02 DE=-7.99D-02 OVMax= 3.31D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.79D-05 CP: 9.99D-01 9.52D-01 E= -8421.20830087418 Delta-E= 0.004561141537 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21286201572 IErMin= 2 ErrMin= 4.09D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 2.97D-03 IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 Coeff-Com: -0.908D-03 0.717D+00 0.284D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.207D-03 0.779D+00 0.221D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=1.22D-02 DE= 4.56D-03 OVMax= 2.47D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.62D-05 CP: 9.99D-01 9.73D-01 5.02D-01 E= -8421.21358261628 Delta-E= -0.005281742102 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21358261628 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-04 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.150D-02 0.424D+00 0.890D-01 0.488D+00 Coeff-En: 0.000D+00 0.227D+00 0.000D+00 0.773D+00 Coeff: -0.149D-02 0.424D+00 0.888D-01 0.489D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=3.36D-03 DE=-5.28D-03 OVMax= 1.56D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.99D-01 9.84D-01 3.62D-01 5.40D-01 E= -8421.21376606688 Delta-E= -0.000183450600 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21376606688 IErMin= 5 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 7.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.102D-02 0.266D+00 0.423D-01 0.389D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.102D-02 0.266D+00 0.423D-01 0.389D+00 0.304D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=2.85D-03 DE=-1.83D-04 OVMax= 1.56D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.00D-06 CP: 9.99D-01 9.84D-01 3.53D-01 7.39D-01 2.93D-01 E= -8421.21380964221 Delta-E= -0.000043575328 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21380964221 IErMin= 6 ErrMin= 6.82D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.999D-01 0.876D-02 0.194D+00 0.292D+00 0.406D+00 Coeff: -0.415D-03 0.999D-01 0.876D-02 0.194D+00 0.292D+00 0.406D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.12D-03 DE=-4.36D-05 OVMax= 5.87D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.52D-06 CP: 9.99D-01 9.84D-01 3.60D-01 6.80D-01 5.46D-01 CP: 6.37D-01 E= -8421.21382338459 Delta-E= -0.000013742381 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21382338459 IErMin= 7 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 4.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.194D-01-0.176D-02 0.628D-01 0.143D+00 0.287D+00 Coeff-Com: 0.490D+00 Coeff: -0.970D-04 0.194D-01-0.176D-02 0.628D-01 0.143D+00 0.287D+00 Coeff: 0.490D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=1.46D-04 DE=-1.37D-05 OVMax= 7.27D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.21621154410 Delta-E= -0.002388159508 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21621154410 IErMin= 1 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=1.46D-04 DE=-2.39D-03 OVMax= 2.68D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -8421.21622136223 Delta-E= -0.000009818134 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21622136223 IErMin= 2 ErrMin= 2.61D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-06 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00 0.810D+00 Coeff: 0.190D+00 0.810D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=9.49D-04 DE=-9.82D-06 OVMax= 5.36D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 1.02D+00 E= -8421.21620734650 Delta-E= 0.000014015735 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21622136223 IErMin= 2 ErrMin= 2.61D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 9.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.701D+00 0.283D+00 Coeff: 0.157D-01 0.701D+00 0.283D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=1.04D-03 DE= 1.40D-05 OVMax= 5.68D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.03D+00 2.60D-01 E= -8421.21622292338 Delta-E= -0.000015576887 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21622292338 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-06 BMatP= 9.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.499D+00 0.226D+00 0.279D+00 Coeff: -0.315D-02 0.499D+00 0.226D+00 0.279D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=3.84D-04 DE=-1.56D-05 OVMax= 2.00D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.39D-07 CP: 1.00D+00 1.03D+00 4.22D-01 5.38D-01 E= -8421.21622423102 Delta-E= -0.000001307639 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21622423102 IErMin= 5 ErrMin= 7.14D-06 ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 4.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-02 0.247D+00 0.118D+00 0.231D+00 0.408D+00 Coeff: -0.456D-02 0.247D+00 0.118D+00 0.231D+00 0.408D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=1.08D-04 DE=-1.31D-06 OVMax= 5.85D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.03D+00 3.64D-01 6.02D-01 7.01D-01 E= -8421.21622438619 Delta-E= -0.000000155171 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21622438619 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.752D-01 0.388D-01 0.100D+00 0.286D+00 0.503D+00 Coeff: -0.296D-02 0.752D-01 0.388D-01 0.100D+00 0.286D+00 0.503D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.47D-05 DE=-1.55D-07 OVMax= 9.02D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.03D+00 3.75D-01 5.96D-01 7.42D-01 CP: 8.51D-01 E= -8421.21622440027 Delta-E= -0.000000014079 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21622440027 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 5.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.100D-01 0.774D-02 0.310D-01 0.146D+00 0.366D+00 Coeff-Com: 0.441D+00 Coeff: -0.131D-02 0.100D-01 0.774D-02 0.310D-01 0.146D+00 0.366D+00 Coeff: 0.441D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=1.19D-05 DE=-1.41D-08 OVMax= 2.12D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.03D+00 3.76D-01 6.03D-01 7.51D-01 CP: 9.03D-01 8.41D-01 E= -8421.21622440507 Delta-E= -0.000000004802 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21622440507 IErMin= 8 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.927D-02-0.269D-02-0.117D-02 0.409D-01 0.135D+00 Coeff-Com: 0.285D+00 0.553D+00 Coeff: -0.276D-03-0.927D-02-0.269D-02-0.117D-02 0.409D-01 0.135D+00 Coeff: 0.285D+00 0.553D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=7.74D-06 DE=-4.80D-09 OVMax= 1.41D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.03D+00 3.77D-01 6.04D-01 7.63D-01 CP: 9.16D-01 9.30D-01 8.77D-01 E= -8421.21622440510 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21622440510 IErMin= 9 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.108D-01-0.470D-02-0.115D-01-0.141D-01-0.998D-02 Coeff-Com: 0.769D-01 0.447D+00 0.527D+00 Coeff: 0.206D-03-0.108D-01-0.470D-02-0.115D-01-0.141D-01-0.998D-02 Coeff: 0.769D-01 0.447D+00 0.527D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=3.32D-06 DE=-2.91D-11 OVMax= 9.96D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.03D+00 3.78D-01 6.06D-01 7.67D-01 CP: 9.24D-01 9.59D-01 1.02D+00 9.27D-01 E= -8421.21622440577 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21622440577 IErMin=10 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.490D-02-0.256D-02-0.779D-02-0.235D-01-0.519D-01 Coeff-Com: -0.426D-01 0.124D+00 0.354D+00 0.655D+00 Coeff: 0.258D-03-0.490D-02-0.256D-02-0.779D-02-0.235D-01-0.519D-01 Coeff: -0.426D-01 0.124D+00 0.354D+00 0.655D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.93D-06 DE=-6.62D-10 OVMax= 6.45D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.03D+00 3.77D-01 6.06D-01 7.67D-01 CP: 9.35D-01 9.63D-01 1.12D+00 1.16D+00 1.03D+00 E= -8421.21622440526 Delta-E= 0.000000000509 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21622440577 IErMin=11 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03 0.342D-03-0.181D-03-0.240D-02-0.142D-01-0.392D-01 Coeff-Com: -0.572D-01-0.572D-01 0.904D-01 0.518D+00 0.562D+00 Coeff: 0.108D-03 0.342D-03-0.181D-03-0.240D-02-0.142D-01-0.392D-01 Coeff: -0.572D-01-0.572D-01 0.904D-01 0.518D+00 0.562D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=1.77D-06 DE= 5.09D-10 OVMax= 3.39D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 4.40D-09 CP: 1.00D+00 1.03D+00 3.77D-01 6.06D-01 7.68D-01 CP: 9.33D-01 9.80D-01 1.13D+00 1.24D+00 1.34D+00 CP: 8.17D-01 E= -8421.21622440525 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.21622440577 IErMin=12 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04 0.166D-02 0.596D-03 0.486D-03-0.379D-02-0.146D-01 Coeff-Com: -0.317D-01-0.860D-01-0.348D-01 0.207D+00 0.440D+00 0.521D+00 Coeff: 0.113D-04 0.166D-02 0.596D-03 0.486D-03-0.379D-02-0.146D-01 Coeff: -0.317D-01-0.860D-01-0.348D-01 0.207D+00 0.440D+00 0.521D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=9.75D-07 DE= 7.28D-12 OVMax= 1.99D-06 SCF Done: E(UB97D) = -8421.21622441 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 = 0.000000000000E+00 KE= 8.403815490255D+03 PE=-4.209558377634D+04 EE= 1.422635694100D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0072, after 2.0000 Leave Link 502 at Fri Oct 6 20:35:20 2017, MaxMem= 2147483648 cpu: 9478.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 20:35:23 2017, MaxMem= 2147483648 cpu: 15.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 20:35:23 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 20:37:19 2017, MaxMem= 2147483648 cpu: 933.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.31571151D-02 1.96766649D-02-6.31204853D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.001827910 0.001681164 0.001061012 2 33 -0.002890419 -0.000190269 -0.001299246 3 32 -0.000747039 0.000146408 0.001318382 4 6 -0.000356737 0.000090115 0.000882330 5 6 -0.000699665 0.000499711 0.000167815 6 6 0.000720403 0.000179787 -0.000136717 7 1 0.000180436 0.000204450 0.000041202 8 6 -0.000166567 -0.000354935 0.000143813 9 1 0.000021392 -0.000125748 -0.000035366 10 6 0.000281444 0.000175734 0.000484252 11 1 -0.000188689 -0.000598261 0.000390934 12 6 -0.000392230 -0.000385769 -0.000511791 13 6 0.000496077 0.000167392 0.000559607 14 1 -0.000054100 -0.000240117 0.000060181 15 6 -0.000334682 -0.000504116 0.000048722 16 1 -0.000216411 -0.000039368 -0.000116457 17 1 -0.000114935 -0.000074935 -0.000210416 18 1 -0.000072936 -0.000179403 -0.000240636 19 6 0.000025229 0.000084087 -0.000028249 20 1 -0.000050274 0.000260161 -0.000028431 21 1 0.000171450 -0.000111193 0.000023052 22 1 -0.000074665 0.000067798 -0.000162761 23 6 -0.000403004 0.000718776 0.000549548 24 1 -0.000784380 0.000322521 0.000672898 25 6 -0.000296455 0.000493941 0.000024345 26 1 -0.000208175 0.000259113 -0.000152156 27 1 -0.000057360 -0.000096704 -0.000061574 28 1 -0.000663848 -0.000556390 0.001695130 29 6 0.000320841 -0.000086152 0.000057560 30 1 0.000037890 -0.000311831 -0.000299642 31 1 0.000212352 -0.000277893 0.000067828 32 1 0.000073670 0.000024575 0.000280275 33 6 0.000445021 0.002732854 -0.000404666 34 6 -0.000839790 0.000064604 -0.002415771 35 6 -0.000799992 -0.001426938 -0.000570301 36 1 0.000327854 -0.000008550 0.000352337 37 6 0.000047753 0.000881333 -0.000060100 38 1 -0.000035556 -0.000215955 0.000125691 39 6 -0.000118194 -0.000063469 0.001399924 40 1 0.000049258 0.000301155 -0.000000177 41 6 0.001319169 -0.002491101 0.000879809 42 6 0.000394606 -0.000229886 -0.001351269 43 1 -0.000609955 -0.001153331 -0.000208877 44 6 0.000214187 -0.000629639 -0.000376203 45 1 -0.000287250 0.000153545 0.000002847 46 1 0.000118849 -0.000032294 -0.000047263 47 1 0.001282997 0.000403719 -0.002325084 48 6 0.000646298 -0.000114948 -0.000239790 49 1 -0.000050912 0.000120614 0.000053955 50 1 -0.000035100 -0.000028466 0.000071664 51 1 0.000098146 -0.000024077 0.000231172 52 6 0.000272969 -0.000280917 0.000791073 53 1 -0.000373339 -0.000864724 0.000903331 54 6 0.000111715 0.001140231 -0.000734420 55 1 -0.000128398 -0.000175341 -0.000461953 56 1 -0.000159832 0.000040265 0.000069189 57 1 -0.002779677 0.002357971 0.006806228 58 6 0.000593463 -0.000381888 -0.000053464 59 1 -0.001120071 0.000764667 -0.000242377 60 1 0.000065301 -0.000052128 -0.000083942 61 1 -0.000006389 0.000035892 0.000170328 62 6 0.000393799 0.000145922 -0.000046103 63 6 0.000558971 0.000203701 0.000191223 64 6 -0.000327572 -0.000615705 0.000280899 65 1 0.000029726 0.000152840 0.000097800 66 6 0.000307749 0.000045872 -0.000116116 67 1 0.000021104 0.000103938 -0.000087771 68 6 0.000130143 0.000544106 -0.000291690 69 1 0.000041262 -0.000089073 0.000184642 70 6 0.000313092 0.000621747 -0.001938043 71 6 -0.000677669 0.000299363 -0.000557984 72 1 -0.000078841 0.000458714 -0.000655810 73 6 0.001030395 -0.002123566 -0.002344819 74 1 0.000093771 0.000284738 -0.000429125 75 1 0.000495191 0.000777109 0.000616038 76 1 0.001035545 -0.002172307 -0.003493112 77 6 -0.000183872 -0.000204221 -0.000277364 78 1 -0.000030424 -0.000388897 0.000235258 79 1 -0.000034560 0.000062793 0.000073872 80 1 0.000173631 -0.000090279 0.000093581 81 6 -0.000858154 -0.000720330 0.000657656 82 1 0.000462367 0.000014639 0.000372542 83 6 -0.000330503 -0.000420429 -0.000116007 84 6 -0.000305655 -0.001035125 -0.000777870 85 6 0.000711374 0.001333610 -0.000424182 86 1 -0.000135461 0.000101316 0.000183638 87 6 0.000023955 -0.001029219 -0.000503581 88 1 0.000076960 0.000165905 0.000071659 89 6 0.000436267 0.000305626 0.001069960 90 1 0.000004779 -0.000026171 0.000148939 91 6 0.000187081 0.001259064 0.000742462 92 6 0.000935626 0.000615629 -0.000638772 93 1 0.001130822 -0.000761021 0.000118047 94 6 -0.000098845 0.000198758 -0.000163226 95 1 -0.000030608 -0.000235887 -0.000018639 96 1 0.000164059 -0.000076960 0.000002394 97 1 0.000168834 -0.000154244 0.000953144 98 6 0.000054980 -0.000038374 -0.000316273 99 1 -0.000025867 0.000194154 -0.000329745 100 1 -0.000096859 -0.000009889 0.000030659 101 1 -0.000066598 -0.000020763 0.000230968 102 6 -0.000358821 -0.000122954 0.000576443 103 1 0.000613615 0.000073708 -0.000118026 104 6 -0.000270057 -0.000035998 -0.000558552 105 1 0.000100313 -0.000036939 -0.000187699 106 1 0.000007682 -0.000049244 0.000065612 107 1 0.000285832 0.000104008 0.000257359 108 6 -0.000166221 0.000443498 -0.000177721 109 1 -0.000119747 -0.000031605 -0.000045767 110 1 -0.000008874 0.000086218 0.000048290 111 1 -0.000023048 0.000018644 0.000021283 112 6 0.000417184 -0.000188163 0.000224096 113 1 -0.000091104 0.000071653 -0.000081833 114 1 -0.000372209 -0.000236921 -0.000492900 115 1 0.000055643 0.000274141 0.000102874 116 6 0.000038323 -0.000202496 -0.000024899 117 1 -0.000060055 0.000048108 0.000034231 118 1 -0.000006423 0.000043008 0.000081853 119 1 0.000018316 -0.000001596 -0.000081131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806228 RMS 0.000744231 Leave Link 716 at Fri Oct 6 20:37:19 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029499433 RMS 0.003635031 Search for a local minimum. Step number 8 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36350D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 6 8 7 DE= 6.86D-04 DEPred=-3.76D-03 R=-1.82D-01 Trust test=-1.82D-01 RLast= 3.53D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51303. Iteration 1 RMS(Cart)= 0.09623722 RMS(Int)= 0.00075092 Iteration 2 RMS(Cart)= 0.00274274 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 ITry= 1 IFail=0 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76725 0.00643 0.01259 0.00000 0.01259 4.77983 R2 3.77619 0.00077 0.01012 0.00000 0.01012 3.78632 R3 3.78494 -0.00123 0.01097 0.00000 0.01097 3.79591 R4 4.75114 -0.00406 0.01421 0.00000 0.01421 4.76534 R5 3.77276 0.00572 0.00271 0.00000 0.00271 3.77547 R6 3.78565 0.00147 0.00635 0.00000 0.00635 3.79200 R7 2.68069 -0.00016 0.00357 0.00000 0.00356 2.68425 R8 2.69205 0.00258 0.00279 0.00000 0.00278 2.69483 R9 2.65282 -0.00040 -0.00022 0.00000 -0.00022 2.65260 R10 2.88335 -0.00043 -0.00077 0.00000 -0.00077 2.88259 R11 2.05627 0.00015 0.00007 0.00000 0.00007 2.05634 R12 2.62670 0.00064 -0.00088 0.00000 -0.00087 2.62583 R13 2.05803 -0.00006 0.00001 0.00000 0.00001 2.05804 R14 2.63352 -0.00003 -0.00126 0.00000 -0.00125 2.63227 R15 2.05323 0.00051 0.00013 0.00000 0.00013 2.05336 R16 2.64847 -0.00082 -0.00060 0.00000 -0.00060 2.64787 R17 2.88986 0.00150 0.00005 0.00000 0.00005 2.88991 R18 2.06969 0.00008 -0.00132 0.00000 -0.00132 2.06837 R19 2.91484 -0.00087 0.00006 0.00000 0.00006 2.91490 R20 2.91224 0.00015 -0.00038 0.00000 -0.00038 2.91186 R21 2.07474 0.00019 0.00021 0.00000 0.00021 2.07495 R22 2.07574 -0.00009 -0.00022 0.00000 -0.00022 2.07552 R23 2.07478 -0.00024 -0.00003 0.00000 -0.00003 2.07475 R24 2.07631 -0.00025 -0.00003 0.00000 -0.00003 2.07628 R25 2.07534 0.00009 -0.00061 0.00000 -0.00061 2.07473 R26 2.07641 0.00017 0.00014 0.00000 0.00014 2.07654 R27 2.06570 -0.00091 0.00062 0.00000 0.00062 2.06632 R28 2.90870 0.00075 0.00048 0.00000 0.00048 2.90918 R29 2.92069 -0.00010 0.00000 0.00000 0.00000 2.92069 R30 2.07544 0.00025 0.00007 0.00000 0.00007 2.07551 R31 2.07411 0.00003 -0.00006 0.00000 -0.00006 2.07404 R32 2.07320 -0.00136 -0.00080 0.00000 -0.00080 2.07240 R33 2.07492 -0.00018 -0.00007 0.00000 -0.00007 2.07485 R34 2.07632 0.00025 -0.00030 0.00000 -0.00030 2.07601 R35 2.07660 0.00000 -0.00001 0.00000 -0.00001 2.07659 R36 2.67290 0.00550 -0.00072 0.00000 -0.00072 2.67218 R37 2.67595 0.00226 0.00447 0.00000 0.00447 2.68041 R38 2.64555 0.00216 -0.00103 0.00000 -0.00103 2.64452 R39 2.88175 0.00150 0.00018 0.00000 0.00018 2.88193 R40 2.05908 -0.00043 -0.00023 0.00000 -0.00023 2.05885 R41 2.63472 0.00173 0.00066 0.00000 0.00067 2.63539 R42 2.05717 0.00019 0.00002 0.00000 0.00002 2.05719 R43 2.63330 0.00086 0.00000 0.00000 0.00000 2.63330 R44 2.05651 -0.00017 0.00001 0.00000 0.00001 2.05651 R45 2.65036 -0.00184 -0.00027 0.00000 -0.00027 2.65009 R46 2.88815 0.00475 0.00105 0.00000 0.00105 2.88920 R47 2.06264 -0.00124 0.00122 0.00000 0.00122 2.06385 R48 2.90831 -0.00087 0.00011 0.00000 0.00011 2.90842 R49 2.91652 0.00024 -0.00030 0.00000 -0.00030 2.91623 R50 2.07719 -0.00009 -0.00010 0.00000 -0.00010 2.07709 R51 2.07563 -0.00002 0.00011 0.00000 0.00011 2.07574 R52 2.06810 -0.00254 -0.00192 0.00000 -0.00192 2.06618 R53 2.07679 -0.00003 0.00014 0.00000 0.00014 2.07693 R54 2.07691 -0.00006 -0.00003 0.00000 -0.00003 2.07688 R55 2.07615 -0.00008 -0.00030 0.00000 -0.00030 2.07586 R56 2.07769 -0.00102 -0.00048 0.00000 -0.00048 2.07721 R57 2.91221 -0.00354 -0.00048 0.00000 -0.00048 2.91172 R58 2.91212 0.00005 -0.00045 0.00000 -0.00045 2.91167 R59 2.07550 0.00007 -0.00016 0.00000 -0.00016 2.07534 R60 2.07484 -0.00001 0.00015 0.00000 0.00015 2.07498 R61 2.07387 -0.00706 0.00028 0.00000 0.00028 2.07415 R62 2.06983 0.00137 -0.00148 0.00000 -0.00148 2.06835 R63 2.07714 -0.00005 0.00025 0.00000 0.00025 2.07739 R64 2.07704 -0.00001 -0.00018 0.00000 -0.00018 2.07686 R65 2.68311 0.00753 0.00084 0.00000 0.00084 2.68395 R66 2.68591 0.00057 0.00160 0.00000 0.00159 2.68750 R67 2.65026 0.00080 -0.00030 0.00000 -0.00030 2.64995 R68 2.88304 0.00179 -0.00009 0.00000 -0.00009 2.88294 R69 2.05711 -0.00018 0.00001 0.00000 0.00001 2.05712 R70 2.63081 -0.00060 -0.00005 0.00000 -0.00004 2.63077 R71 2.05793 -0.00001 -0.00002 0.00000 -0.00002 2.05792 R72 2.62991 -0.00158 -0.00028 0.00000 -0.00027 2.62964 R73 2.05714 0.00007 0.00006 0.00000 0.00006 2.05719 R74 2.64963 -0.00078 -0.00042 0.00000 -0.00042 2.64920 R75 2.88712 -0.00026 0.00066 0.00000 0.00066 2.88778 R76 2.07009 -0.00004 -0.00058 0.00000 -0.00058 2.06951 R77 2.91355 0.00161 0.00008 0.00000 0.00008 2.91363 R78 2.91206 -0.00019 -0.00011 0.00000 -0.00011 2.91195 R79 2.07520 0.00012 0.00012 0.00000 0.00012 2.07531 R80 2.07571 -0.00086 -0.00004 0.00000 -0.00004 2.07566 R81 2.07403 -0.00297 0.00018 0.00000 0.00018 2.07421 R82 2.07606 -0.00043 0.00004 0.00000 0.00004 2.07611 R83 2.07526 -0.00001 -0.00021 0.00000 -0.00021 2.07505 R84 2.07652 0.00012 0.00009 0.00000 0.00009 2.07661 R85 2.06409 -0.00035 0.00008 0.00000 0.00008 2.06417 R86 2.90772 0.00003 0.00017 0.00000 0.00017 2.90789 R87 2.91649 0.00004 -0.00051 0.00000 -0.00051 2.91598 R88 2.67635 0.00210 -0.00083 0.00000 -0.00083 2.67552 R89 2.67585 0.00194 0.00354 0.00000 0.00354 2.67939 R90 2.64629 0.00119 -0.00080 0.00000 -0.00080 2.64548 R91 2.88287 0.00056 0.00073 0.00000 0.00073 2.88360 R92 2.05844 -0.00020 -0.00004 0.00000 -0.00004 2.05840 R93 2.63439 -0.00039 0.00086 0.00000 0.00086 2.63526 R94 2.05725 0.00016 -0.00001 0.00000 -0.00001 2.05725 R95 2.63233 0.00017 0.00032 0.00000 0.00033 2.63265 R96 2.05688 0.00008 0.00003 0.00000 0.00003 2.05692 R97 2.65052 -0.00020 -0.00025 0.00000 -0.00025 2.65027 R98 2.88885 -0.00021 0.00106 0.00000 0.00106 2.88991 R99 2.06160 0.00033 0.00110 0.00000 0.00110 2.06269 R100 2.90882 0.00002 0.00071 0.00000 0.00071 2.90953 R101 2.91634 0.00041 -0.00051 0.00000 -0.00051 2.91583 R102 2.07708 -0.00021 -0.00016 0.00000 -0.00016 2.07693 R103 2.07565 0.00006 0.00008 0.00000 0.00008 2.07572 R104 2.06789 0.00087 -0.00147 0.00000 -0.00147 2.06643 R105 2.07617 -0.00004 -0.00051 0.00000 -0.00051 2.07567 R106 2.07685 -0.00002 -0.00004 0.00000 -0.00004 2.07681 R107 2.07628 -0.00013 -0.00025 0.00000 -0.00025 2.07604 R108 2.07626 -0.00030 -0.00028 0.00000 -0.00028 2.07597 R109 2.91269 -0.00017 -0.00064 0.00000 -0.00064 2.91205 R110 2.91456 -0.00030 0.00069 0.00000 0.00069 2.91525 R111 2.07527 -0.00003 -0.00004 0.00000 -0.00004 2.07522 R112 2.07531 0.00006 0.00004 0.00000 0.00004 2.07535 R113 2.07454 -0.00038 -0.00008 0.00000 -0.00008 2.07446 R114 2.07270 -0.00006 -0.00045 0.00000 -0.00045 2.07225 R115 2.07670 0.00003 0.00017 0.00000 0.00017 2.07687 R116 2.07672 0.00001 -0.00020 0.00000 -0.00020 2.07651 R117 2.07562 -0.00002 0.00002 0.00000 0.00002 2.07565 R118 2.06795 0.00045 -0.00090 0.00000 -0.00090 2.06705 R119 2.07616 -0.00007 0.00009 0.00000 0.00009 2.07625 R120 2.07469 0.00002 0.00001 0.00000 0.00001 2.07470 R121 2.07638 0.00008 -0.00006 0.00000 -0.00006 2.07632 R122 2.07542 0.00003 0.00000 0.00000 0.00000 2.07542 A1 1.99731 -0.00927 0.00371 0.00000 0.00377 2.00108 A2 1.54098 0.00330 -0.02422 0.00000 -0.02422 1.51676 A3 1.84376 0.01198 -0.00020 0.00000 -0.00021 1.84355 A4 2.01005 -0.00633 -0.00117 0.00000 -0.00111 2.00894 A5 1.58660 0.01485 -0.02299 0.00000 -0.02297 1.56363 A6 1.79484 -0.01860 -0.00036 0.00000 -0.00033 1.79451 A7 1.65383 0.02950 0.00952 0.00000 0.00952 1.66335 A8 2.11057 0.00100 0.00726 0.00000 0.00733 2.11790 A9 2.07435 -0.00055 -0.00498 0.00000 -0.00492 2.06943 A10 2.09407 -0.00063 -0.00422 0.00000 -0.00420 2.08988 A11 2.07291 0.00029 0.00052 0.00000 0.00050 2.07341 A12 2.16564 0.00006 0.00768 0.00000 0.00769 2.17333 A13 2.04435 -0.00035 -0.00814 0.00000 -0.00813 2.03622 A14 2.07573 -0.00021 -0.00102 0.00000 -0.00102 2.07471 A15 2.12001 0.00003 0.00162 0.00000 0.00162 2.12163 A16 2.08743 0.00017 -0.00061 0.00000 -0.00061 2.08682 A17 2.10019 -0.00002 0.00033 0.00000 0.00033 2.10052 A18 2.08418 0.00015 -0.00069 0.00000 -0.00068 2.08350 A19 2.09859 -0.00014 0.00031 0.00000 0.00030 2.09890 A20 2.07777 0.00053 0.00003 0.00000 0.00003 2.07780 A21 2.12028 0.00001 0.00001 0.00000 0.00001 2.12029 A22 2.08513 -0.00055 -0.00004 0.00000 -0.00004 2.08509 A23 2.07094 0.00006 0.00251 0.00000 0.00250 2.07344 A24 2.13713 0.00172 0.00235 0.00000 0.00236 2.13948 A25 2.07207 -0.00190 -0.00479 0.00000 -0.00479 2.06729 A26 1.90295 -0.00005 0.00266 0.00000 0.00266 1.90562 A27 1.97486 -0.00073 -0.00161 0.00000 -0.00160 1.97326 A28 1.92759 0.00070 -0.00148 0.00000 -0.00147 1.92612 A29 1.84426 0.00053 0.00028 0.00000 0.00027 1.84453 A30 1.87053 -0.00015 0.00367 0.00000 0.00367 1.87420 A31 1.93858 -0.00028 -0.00300 0.00000 -0.00300 1.93559 A32 1.95252 -0.00019 -0.00080 0.00000 -0.00080 1.95172 A33 1.90978 -0.00004 -0.00052 0.00000 -0.00052 1.90925 A34 1.93590 -0.00015 0.00057 0.00000 0.00057 1.93647 A35 1.88409 0.00008 0.00074 0.00000 0.00074 1.88483 A36 1.88773 0.00010 0.00001 0.00000 0.00001 1.88774 A37 1.89212 0.00021 0.00004 0.00000 0.00004 1.89217 A38 1.93900 0.00008 0.00168 0.00000 0.00168 1.94068 A39 1.92827 -0.00005 -0.00120 0.00000 -0.00120 1.92707 A40 1.92315 0.00012 -0.00074 0.00000 -0.00074 1.92242 A41 1.88982 -0.00007 0.00055 0.00000 0.00055 1.89037 A42 1.88602 -0.00009 -0.00025 0.00000 -0.00025 1.88576 A43 1.89636 0.00001 -0.00003 0.00000 -0.00003 1.89633 A44 1.89875 -0.00009 -0.00084 0.00000 -0.00084 1.89791 A45 2.01237 0.00135 0.00186 0.00000 0.00186 2.01423 A46 1.89443 -0.00011 -0.00076 0.00000 -0.00076 1.89368 A47 1.84865 0.00058 0.00206 0.00000 0.00206 1.85070 A48 1.88545 -0.00045 0.00233 0.00000 0.00232 1.88777 A49 1.92015 -0.00135 -0.00444 0.00000 -0.00444 1.91571 A50 1.95226 -0.00044 -0.00128 0.00000 -0.00128 1.95097 A51 1.90245 -0.00016 -0.00014 0.00000 -0.00014 1.90231 A52 1.94805 0.00187 0.00277 0.00000 0.00277 1.95082 A53 1.87524 0.00011 -0.00021 0.00000 -0.00021 1.87503 A54 1.89286 -0.00062 -0.00075 0.00000 -0.00076 1.89211 A55 1.89063 -0.00084 -0.00048 0.00000 -0.00048 1.89015 A56 1.93959 -0.00060 0.00139 0.00000 0.00139 1.94098 A57 1.93026 -0.00020 -0.00028 0.00000 -0.00028 1.92998 A58 1.91581 0.00062 -0.00027 0.00000 -0.00027 1.91554 A59 1.89546 0.00015 -0.00007 0.00000 -0.00007 1.89539 A60 1.88905 0.00008 -0.00026 0.00000 -0.00026 1.88879 A61 1.89253 -0.00005 -0.00055 0.00000 -0.00055 1.89198 A62 2.15179 0.01826 -0.00325 0.00000 -0.00320 2.14859 A63 2.02620 -0.01976 0.00622 0.00000 0.00626 2.03246 A64 2.10105 0.00158 -0.00185 0.00000 -0.00182 2.09922 A65 2.07005 -0.00414 0.00198 0.00000 0.00198 2.07202 A66 2.15981 0.00681 -0.00670 0.00000 -0.00669 2.15312 A67 2.05068 -0.00292 0.00430 0.00000 0.00431 2.05500 A68 2.07233 -0.00041 -0.00042 0.00000 -0.00042 2.07191 A69 2.12090 0.00119 0.00054 0.00000 0.00054 2.12144 A70 2.08972 -0.00080 -0.00011 0.00000 -0.00011 2.08960 A71 2.10021 -0.00080 0.00089 0.00000 0.00088 2.10110 A72 2.08153 0.00192 -0.00124 0.00000 -0.00123 2.08029 A73 2.10100 -0.00109 0.00038 0.00000 0.00037 2.10138 A74 2.08555 0.00104 -0.00099 0.00000 -0.00099 2.08456 A75 2.11634 -0.00156 0.00150 0.00000 0.00150 2.11784 A76 2.08129 0.00053 -0.00051 0.00000 -0.00051 2.08078 A77 2.07234 0.00116 -0.00033 0.00000 -0.00033 2.07201 A78 2.13890 -0.00660 0.00421 0.00000 0.00422 2.14313 A79 2.07194 0.00543 -0.00394 0.00000 -0.00393 2.06801 A80 1.90102 -0.00019 -0.00259 0.00000 -0.00259 1.89842 A81 1.96290 0.00328 0.00170 0.00000 0.00170 1.96460 A82 1.92841 -0.00209 0.00198 0.00000 0.00198 1.93039 A83 1.87698 -0.00030 0.00106 0.00000 0.00106 1.87805 A84 1.85843 0.00068 -0.00063 0.00000 -0.00063 1.85780 A85 1.93211 -0.00145 -0.00172 0.00000 -0.00172 1.93039 A86 1.92891 0.00063 -0.00058 0.00000 -0.00058 1.92833 A87 1.92268 -0.00035 0.00009 0.00000 0.00009 1.92277 A88 1.93702 -0.00012 0.00012 0.00000 0.00012 1.93714 A89 1.88967 -0.00014 0.00066 0.00000 0.00066 1.89033 A90 1.89591 0.00009 0.00011 0.00000 0.00011 1.89602 A91 1.88844 -0.00012 -0.00038 0.00000 -0.00038 1.88806 A92 1.92975 -0.00011 0.00072 0.00000 0.00072 1.93046 A93 1.91991 -0.00003 -0.00052 0.00000 -0.00052 1.91939 A94 1.94173 -0.00014 0.00071 0.00000 0.00071 1.94244 A95 1.89545 0.00005 -0.00018 0.00000 -0.00018 1.89527 A96 1.88912 0.00009 -0.00022 0.00000 -0.00022 1.88891 A97 1.88661 0.00015 -0.00054 0.00000 -0.00054 1.88606 A98 1.88844 -0.00046 0.00095 0.00000 0.00095 1.88939 A99 1.97799 0.00870 0.00038 0.00000 0.00038 1.97837 A100 1.92952 -0.00504 0.00019 0.00000 0.00019 1.92971 A101 1.84624 -0.00146 0.00065 0.00000 0.00065 1.84689 A102 1.87844 0.00134 -0.00047 0.00000 -0.00047 1.87796 A103 1.93800 -0.00313 -0.00165 0.00000 -0.00165 1.93636 A104 1.95132 0.00037 -0.00009 0.00000 -0.00009 1.95123 A105 1.91052 -0.00050 0.00048 0.00000 0.00048 1.91099 A106 1.93708 -0.00044 0.00021 0.00000 0.00021 1.93729 A107 1.87886 0.00025 -0.00025 0.00000 -0.00025 1.87861 A108 1.89121 0.00091 -0.00031 0.00000 -0.00031 1.89090 A109 1.89304 -0.00059 -0.00006 0.00000 -0.00006 1.89298 A110 1.93697 -0.00024 -0.00155 0.00000 -0.00155 1.93542 A111 1.93059 -0.00014 0.00057 0.00000 0.00057 1.93116 A112 1.92045 0.00029 0.00016 0.00000 0.00016 1.92061 A113 1.89370 0.00015 -0.00006 0.00000 -0.00006 1.89364 A114 1.88858 0.00003 0.00066 0.00000 0.00066 1.88923 A115 1.89237 -0.00008 0.00027 0.00000 0.00027 1.89265 A116 2.12718 0.01385 0.00170 0.00000 0.00175 2.12893 A117 2.06131 -0.01037 -0.00210 0.00000 -0.00206 2.05925 A118 2.09260 -0.00314 -0.00089 0.00000 -0.00086 2.09174 A119 2.07112 -0.00166 -0.00008 0.00000 -0.00010 2.07102 A120 2.16550 0.01079 0.00175 0.00000 0.00176 2.16726 A121 2.04654 -0.00915 -0.00166 0.00000 -0.00165 2.04489 A122 2.07510 -0.00112 -0.00029 0.00000 -0.00029 2.07481 A123 2.12130 0.00224 0.00035 0.00000 0.00035 2.12165 A124 2.08664 -0.00112 -0.00006 0.00000 -0.00006 2.08658 A125 2.09935 0.00015 -0.00018 0.00000 -0.00018 2.09917 A126 2.08231 -0.00024 0.00031 0.00000 0.00031 2.08262 A127 2.10112 0.00011 -0.00019 0.00000 -0.00019 2.10093 A128 2.09052 0.00006 0.00010 0.00000 0.00010 2.09062 A129 2.11939 -0.00011 -0.00038 0.00000 -0.00038 2.11901 A130 2.07327 0.00005 0.00027 0.00000 0.00027 2.07354 A131 2.07347 0.00303 0.00054 0.00000 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-1.11373 0.00009 0.00669 0.00000 0.00669 -1.10704 D201 -1.16172 0.00053 0.00314 0.00000 0.00314 -1.15858 D202 3.03142 0.00122 0.00344 0.00000 0.00344 3.03487 D203 0.94351 0.00027 0.00319 0.00000 0.00319 0.94669 D204 3.04332 -0.00174 0.00255 0.00000 0.00255 3.04587 D205 0.95327 -0.00105 0.00286 0.00000 0.00286 0.95613 D206 -1.13464 -0.00201 0.00260 0.00000 0.00260 -1.13204 D207 1.01938 -0.00092 0.00154 0.00000 0.00154 1.02092 D208 -1.07067 -0.00023 0.00185 0.00000 0.00185 -1.06882 D209 3.12460 -0.00119 0.00159 0.00000 0.00159 3.12619 D210 -0.99901 0.00003 -0.00120 0.00000 -0.00120 -1.00021 D211 -3.09340 0.00007 -0.00128 0.00000 -0.00128 -3.09468 D212 1.09355 0.00001 -0.00054 0.00000 -0.00054 1.09300 D213 1.07727 -0.00055 0.00093 0.00000 0.00093 1.07820 D214 -1.01712 -0.00052 0.00086 0.00000 0.00086 -1.01626 D215 -3.11336 -0.00057 0.00160 0.00000 0.00160 -3.11177 D216 3.08742 0.00052 0.00119 0.00000 0.00119 3.08862 D217 0.99304 0.00055 0.00111 0.00000 0.00111 0.99415 D218 -1.10321 0.00049 0.00185 0.00000 0.00185 -1.10135 D219 -3.10989 -0.00022 0.00453 0.00000 0.00453 -3.10536 D220 1.08282 -0.00015 0.00526 0.00000 0.00526 1.08808 D221 -1.02719 -0.00008 0.00411 0.00000 0.00411 -1.02307 D222 1.08455 -0.00019 0.00405 0.00000 0.00405 1.08860 D223 -1.00593 -0.00012 0.00478 0.00000 0.00478 -1.00115 D224 -3.11593 -0.00004 0.00363 0.00000 0.00363 -3.11230 D225 -0.93810 -0.00017 0.00471 0.00000 0.00471 -0.93339 D226 -3.02858 -0.00009 0.00544 0.00000 0.00544 -3.02314 D227 1.14460 -0.00002 0.00429 0.00000 0.00429 1.14889 D228 -0.98014 -0.00020 0.00028 0.00000 0.00028 -0.97986 D229 -3.08010 -0.00019 0.00016 0.00000 0.00016 -3.07994 D230 1.11529 -0.00020 0.00024 0.00000 0.00024 1.11553 D231 1.07866 0.00005 -0.00154 0.00000 -0.00154 1.07712 D232 -1.02130 0.00007 -0.00167 0.00000 -0.00166 -1.02296 D233 -3.10910 0.00006 -0.00158 0.00000 -0.00158 -3.11068 D234 3.10373 0.00009 -0.00254 0.00000 -0.00254 3.10118 D235 1.00377 0.00010 -0.00267 0.00000 -0.00267 1.00110 D236 -1.08403 0.00009 -0.00258 0.00000 -0.00258 -1.08662 D237 -3.10875 0.00055 0.00461 0.00000 0.00462 -3.10413 D238 0.12469 -0.00079 0.00710 0.00000 0.00711 0.13180 D239 0.09257 -0.00077 -0.00702 0.00000 -0.00703 0.08555 D240 -2.95718 -0.00210 -0.00453 0.00000 -0.00453 -2.96171 D241 3.11190 -0.00055 -0.00637 0.00000 -0.00636 3.10554 D242 -0.02947 -0.00077 0.00050 0.00000 0.00050 -0.02897 D243 -0.08607 0.00064 0.00452 0.00000 0.00452 -0.08155 D244 3.05574 0.00042 0.01140 0.00000 0.01139 3.06712 D245 3.13171 -0.00017 0.00318 0.00000 0.00317 3.13488 D246 -0.03183 0.00029 0.00465 0.00000 0.00465 -0.02718 D247 -0.09589 0.00123 0.00035 0.00000 0.00035 -0.09554 D248 3.02375 0.00169 0.00182 0.00000 0.00183 3.02559 D249 -0.05337 0.00020 0.00732 0.00000 0.00733 -0.04605 D250 -2.13135 0.00141 0.00579 0.00000 0.00579 -2.12556 D251 1.98088 0.00096 0.00671 0.00000 0.00671 1.98759 D252 -3.10420 -0.00114 0.00992 0.00000 0.00992 -3.09428 D253 1.10101 0.00006 0.00838 0.00000 0.00838 1.10939 D254 -1.06995 -0.00038 0.00930 0.00000 0.00930 -1.06065 D255 3.13683 -0.00019 -0.00081 0.00000 -0.00081 3.13602 D256 -0.03491 0.00021 0.00020 0.00000 0.00020 -0.03471 D257 -0.02692 0.00027 0.00067 0.00000 0.00067 -0.02624 D258 3.08452 0.00068 0.00169 0.00000 0.00169 3.08621 D259 -3.09881 -0.00028 -0.00244 0.00000 -0.00244 -3.10125 D260 0.04178 -0.00031 -0.00289 0.00000 -0.00289 0.03889 D261 0.01261 0.00012 -0.00142 0.00000 -0.00142 0.01119 D262 -3.12998 0.00010 -0.00187 0.00000 -0.00187 -3.13185 D263 0.01834 -0.00009 0.00051 0.00000 0.00051 0.01885 D264 -3.12346 0.00013 -0.00600 0.00000 -0.00600 -3.12946 D265 -3.12425 -0.00011 0.00006 0.00000 0.00007 -3.12419 D266 0.01713 0.00010 -0.00644 0.00000 -0.00645 0.01069 D267 -0.23939 0.00044 -0.01226 0.00000 -0.01226 -0.25165 D268 -2.28031 0.00044 -0.01334 0.00000 -0.01334 -2.29366 D269 1.81779 0.00060 -0.01220 0.00000 -0.01220 1.80559 D270 2.90241 0.00022 -0.00544 0.00000 -0.00545 2.89697 D271 0.86149 0.00021 -0.00653 0.00000 -0.00653 0.85497 D272 -1.32359 0.00037 -0.00538 0.00000 -0.00538 -1.32897 D273 -1.03932 -0.00032 0.00052 0.00000 0.00052 -1.03880 D274 -3.12110 -0.00047 0.00118 0.00000 0.00118 -3.11993 D275 1.06999 -0.00045 0.00144 0.00000 0.00144 1.07143 D276 -3.13138 0.00033 0.00092 0.00000 0.00092 -3.13046 D277 1.07002 0.00017 0.00158 0.00000 0.00158 1.07160 D278 -1.02207 0.00019 0.00184 0.00000 0.00184 -1.02023 D279 1.12718 0.00008 0.00233 0.00000 0.00233 1.12952 D280 -0.95460 -0.00008 0.00299 0.00000 0.00299 -0.95161 D281 -3.04669 -0.00006 0.00325 0.00000 0.00325 -3.04344 D282 -0.95925 -0.00042 0.00182 0.00000 0.00182 -0.95742 D283 -3.05261 -0.00053 0.00191 0.00000 0.00191 -3.05070 D284 1.14058 -0.00052 0.00270 0.00000 0.00270 1.14327 D285 1.09752 0.00043 -0.00006 0.00000 -0.00006 1.09746 D286 -0.99585 0.00033 0.00003 0.00000 0.00003 -0.99582 D287 -3.08585 0.00033 0.00082 0.00000 0.00082 -3.08503 D288 3.12948 0.00022 -0.00063 0.00000 -0.00063 3.12885 D289 1.03611 0.00011 -0.00054 0.00000 -0.00054 1.03557 D290 -1.05388 0.00012 0.00024 0.00000 0.00024 -1.05364 D291 -1.17127 0.00000 0.00111 0.00000 0.00111 -1.17016 D292 3.02809 -0.00004 0.00133 0.00000 0.00133 3.02942 D293 0.93767 -0.00013 0.00159 0.00000 0.00159 0.93926 D294 3.04736 0.00017 -0.00042 0.00000 -0.00042 3.04694 D295 0.96353 0.00013 -0.00020 0.00000 -0.00020 0.96334 D296 -1.12689 0.00004 0.00006 0.00000 0.00006 -1.12683 D297 1.01555 0.00004 0.00079 0.00000 0.00079 1.01634 D298 -1.06827 0.00000 0.00101 0.00000 0.00101 -1.06726 D299 3.12449 -0.00009 0.00127 0.00000 0.00127 3.12576 D300 -1.03176 -0.00022 0.00021 0.00000 0.00021 -1.03155 D301 -3.13264 -0.00022 0.00033 0.00000 0.00033 -3.13232 D302 1.06123 -0.00020 0.00007 0.00000 0.00007 1.06130 D303 1.03499 -0.00009 0.00085 0.00000 0.00085 1.03584 D304 -1.06589 -0.00009 0.00097 0.00000 0.00097 -1.06492 D305 3.12798 -0.00007 0.00072 0.00000 0.00072 3.12870 D306 3.05192 0.00021 -0.00031 0.00000 -0.00031 3.05161 D307 0.95104 0.00021 -0.00019 0.00000 -0.00019 0.95085 D308 -1.13828 0.00023 -0.00044 0.00000 -0.00044 -1.13872 Item Value Threshold Converged? Maximum Force 0.029499 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.437093 0.001800 NO RMS Displacement 0.097187 0.001200 NO Predicted change in Energy=-1.927074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 20:37:50 2017, MaxMem= 2147483648 cpu: 213.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.43D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.906414 -0.235365 0.668496 2 33 0 -1.807617 0.137790 0.618818 3 32 0 0.062517 -0.092744 -1.057035 4 6 0 3.512203 -1.285301 0.090900 5 6 0 3.379888 -2.492317 -0.646162 6 6 0 4.539990 -3.197899 -1.002072 7 1 0 4.442230 -4.104010 -1.596644 8 6 0 5.801398 -2.770792 -0.605562 9 1 0 6.688261 -3.334805 -0.890926 10 6 0 5.919231 -1.630718 0.186032 11 1 0 6.904707 -1.323618 0.525458 12 6 0 4.796936 -0.878386 0.557242 13 6 0 2.051636 -3.077673 -1.115149 14 1 0 1.231599 -2.564032 -0.603567 15 6 0 1.891916 -4.571121 -0.763863 16 1 0 2.590592 -5.200748 -1.330491 17 1 0 0.870711 -4.895359 -1.005335 18 1 0 2.066612 -4.743574 0.306253 19 6 0 1.867836 -2.845951 -2.627386 20 1 0 1.922723 -1.776899 -2.874966 21 1 0 0.892404 -3.226782 -2.957367 22 1 0 2.656388 -3.366263 -3.188595 23 6 0 4.988858 0.282921 1.533571 24 1 0 4.226184 1.040344 1.332894 25 6 0 6.343574 1.008068 1.439317 26 1 0 7.169305 0.376835 1.794282 27 1 0 6.315553 1.901555 2.076093 28 1 0 6.565486 1.323702 0.412764 29 6 0 4.777404 -0.244662 2.970828 30 1 0 3.784766 -0.699842 3.084859 31 1 0 4.874507 0.571354 3.699913 32 1 0 5.533817 -1.007701 3.201381 33 6 0 2.322465 1.678638 0.223059 34 6 0 3.002913 2.067336 -0.953999 35 6 0 3.246526 3.428096 -1.171622 36 1 0 3.777524 3.726850 -2.074831 37 6 0 2.802379 4.401150 -0.276764 38 1 0 3.002715 5.454546 -0.464673 39 6 0 2.067131 4.011650 0.841045 40 1 0 1.684900 4.770652 1.520844 41 6 0 1.806339 2.659816 1.107819 42 6 0 3.393758 1.090693 -2.058169 43 1 0 3.074496 0.087108 -1.768916 44 6 0 4.913721 1.045268 -2.295623 45 1 0 5.280735 2.026804 -2.627314 46 1 0 5.153742 0.306632 -3.072391 47 1 0 5.444622 0.764273 -1.382025 48 6 0 2.649297 1.425449 -3.367819 49 1 0 1.563777 1.456518 -3.198634 50 1 0 2.863758 0.660776 -4.127530 51 1 0 2.962817 2.399606 -3.767090 52 6 0 0.986950 2.306368 2.349270 53 1 0 0.599844 1.284868 2.226971 54 6 0 -0.250442 3.204391 2.540396 55 1 0 0.029146 4.233392 2.803236 56 1 0 -0.867859 2.808383 3.357495 57 1 0 -0.859423 3.234367 1.627735 58 6 0 1.876866 2.319862 3.607004 59 1 0 2.711911 1.620137 3.501815 60 1 0 1.295415 2.037832 4.496300 61 1 0 2.289117 3.326168 3.765942 62 6 0 -3.305846 1.334474 0.057727 63 6 0 -3.080453 2.525128 -0.683052 64 6 0 -4.186449 3.293183 -1.074584 65 1 0 -4.020272 4.187427 -1.672679 66 6 0 -5.482020 2.949823 -0.698206 67 1 0 -6.325399 3.563967 -1.010396 68 6 0 -5.683895 1.837100 0.112651 69 1 0 -6.688422 1.590375 0.451981 70 6 0 -4.616256 1.021643 0.513270 71 6 0 -1.700872 3.030941 -1.093332 72 1 0 -0.935251 2.458224 -0.559343 73 6 0 -1.474220 4.505289 -0.703260 74 1 0 -2.135349 5.178616 -1.265043 75 1 0 -0.434881 4.786665 -0.920226 76 1 0 -1.659637 4.659412 0.367557 77 6 0 -1.462117 2.818005 -2.600696 78 1 0 -1.569729 1.759517 -2.874578 79 1 0 -0.449190 3.141572 -2.874629 80 1 0 -2.187838 3.397863 -3.187781 81 6 0 -4.942520 -0.116485 1.479421 82 1 0 -4.023030 -0.662406 1.702248 83 6 0 -2.475009 -1.682922 0.102874 84 6 0 -3.101451 -1.942525 -1.140001 85 6 0 -3.577003 -3.233874 -1.397039 86 1 0 -4.064612 -3.431957 -2.350711 87 6 0 -3.417941 -4.266950 -0.473930 88 1 0 -3.799952 -5.262868 -0.691576 89 6 0 -2.734010 -4.018044 0.713977 90 1 0 -2.573963 -4.829941 1.421073 91 6 0 -2.243850 -2.739961 1.019166 92 6 0 -3.183740 -0.920360 -2.269995 93 1 0 -2.732660 0.013122 -1.928563 94 6 0 -4.628808 -0.603939 -2.696848 95 1 0 -5.139873 -1.513836 -3.041581 96 1 0 -4.622449 0.117952 -3.524718 97 1 0 -5.200593 -0.173306 -1.870182 98 6 0 -2.354504 -1.394342 -3.481822 99 1 0 -1.319723 -1.608221 -3.181893 100 1 0 -2.341160 -0.613985 -4.255558 101 1 0 -2.781385 -2.305485 -3.922837 102 6 0 -1.489794 -2.554164 2.336572 103 1 0 -0.967109 -1.588478 2.303678 104 6 0 -0.399457 -3.622105 2.549470 105 1 0 -0.831966 -4.621346 2.692337 106 1 0 0.185818 -3.379581 3.446542 107 1 0 0.281655 -3.661032 1.689447 108 6 0 -2.461585 -2.513197 3.533990 109 1 0 -3.185660 -1.695858 3.433119 110 1 0 -1.908521 -2.369951 4.472858 111 1 0 -3.020370 -3.456937 3.601603 112 6 0 -5.938039 -1.137384 0.900991 113 1 0 -6.159696 -1.906720 1.652949 114 1 0 -5.526148 -1.630845 0.015935 115 1 0 -6.882477 -0.648846 0.624378 116 6 0 -5.454084 0.453256 2.819107 117 1 0 -4.724790 1.150646 3.251694 118 1 0 -5.628175 -0.363198 3.533476 119 1 0 -6.400204 0.993283 2.679765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749498 0.0435408 0.0372543 Leave Link 202 at Fri Oct 6 20:37:50 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11022.5814424223 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3253023818 Hartrees. Nuclear repulsion after empirical dispersion term = 11022.2561400405 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 20:37:50 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.69D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.85D-07 NDBF= 7492 NBFD= 7492 NRank= 7424 NBFDU= 7424 S*AI*S= 14.8025339785 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1508 1512 1512 1517 1527 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 20:45:15 2017, MaxMem= 2147483648 cpu: 3553.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 20:45:16 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000487 0.008166 0.007145 Ang= -1.24 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000138 -0.008237 -0.007712 Ang= -1.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.87D-01 Max alpha theta= 3.830 degrees. Max beta theta= 3.597 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0073 S= 1.0024 Leave Link 401 at Fri Oct 6 20:45:42 2017, MaxMem= 2147483648 cpu: 213.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21637174394 DIIS: error= 8.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21637174394 IErMin= 1 ErrMin= 8.92D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.323 Goal= None Shift= 0.000 Gap= 419.404 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=2.04D-03 OVMax= 1.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -8421.21642096176 Delta-E= -0.000049217815 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21642096176 IErMin= 2 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-01 0.945D+00 Coeff: 0.553D-01 0.945D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=3.46D-04 DE=-4.92D-05 OVMax= 1.31D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.21826723113 Delta-E= -0.001846269377 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21826723113 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=3.46D-04 DE=-1.85D-03 OVMax= 3.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 E= -8421.21820962149 Delta-E= 0.000057609643 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21826723113 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 8.02D-05 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: 0.670D+00 0.330D+00 Coeff-En: 0.771D+00 0.229D+00 Coeff: 0.724D+00 0.276D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=1.44D-03 DE= 5.76D-05 OVMax= 2.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 9.24D-01 E= -8421.21828544234 Delta-E= -0.000075820848 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.21828544234 IErMin= 3 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00 0.111D+00 0.722D+00 Coeff: 0.167D+00 0.111D+00 0.722D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=4.40D-04 DE=-7.58D-05 OVMax= 2.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 9.40D-01 8.90D-01 E= -8421.21828346153 Delta-E= 0.000001980810 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.21828544234 IErMin= 3 ErrMin= 1.90D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-01 0.299D-01 0.577D+00 0.379D+00 Coeff: 0.148D-01 0.299D-01 0.577D+00 0.379D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=6.07D-04 DE= 1.98D-06 OVMax= 3.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.45D-01 9.53D-01 1.72D-01 E= -8421.21828624196 Delta-E= -0.000002780431 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21828624196 IErMin= 5 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 6.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.164D-01 0.427D+00 0.319D+00 0.239D+00 Coeff: -0.154D-02 0.164D-01 0.427D+00 0.319D+00 0.239D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=3.05D-04 DE=-2.78D-06 OVMax= 1.66D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 9.45D-01 9.55D-01 4.48D-01 3.31D-01 E= -8421.21828725654 Delta-E= -0.000001014581 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21828725654 IErMin= 6 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 3.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.792D-02 0.234D+00 0.183D+00 0.179D+00 0.398D+00 Coeff: -0.318D-02 0.792D-02 0.234D+00 0.183D+00 0.179D+00 0.398D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=4.14D-05 DE=-1.01D-06 OVMax= 2.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.46D-01 9.54D-01 4.18D-01 4.19D-01 CP: 7.72D-01 E= -8421.21828729259 Delta-E= -0.000000036052 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21828729259 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.225D-02 0.757D-01 0.631D-01 0.785D-01 0.286D+00 Coeff-Com: 0.496D+00 Coeff: -0.176D-02 0.225D-02 0.757D-01 0.631D-01 0.785D-01 0.286D+00 Coeff: 0.496D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=1.49D-05 DE=-3.61D-08 OVMax= 3.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 9.47D-01 9.56D-01 4.20D-01 4.10D-01 CP: 8.28D-01 7.56D-01 E= -8421.21828729558 Delta-E= -0.000000002983 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21828729558 IErMin= 8 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-03 0.202D-04 0.646D-02 0.836D-02 0.228D-01 0.135D+00 Coeff-Com: 0.397D+00 0.431D+00 Coeff: -0.605D-03 0.202D-04 0.646D-02 0.836D-02 0.228D-01 0.135D+00 Coeff: 0.397D+00 0.431D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=5.46D-06 DE=-2.98D-09 OVMax= 1.18D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 9.47D-01 9.56D-01 4.22D-01 4.12D-01 CP: 8.32D-01 8.86D-01 8.07D-01 E= -8421.21828729660 Delta-E= -0.000000001026 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21828729660 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03-0.216D-03-0.538D-02-0.297D-02 0.452D-02 0.368D-01 Coeff-Com: 0.163D+00 0.246D+00 0.559D+00 Coeff: -0.150D-03-0.216D-03-0.538D-02-0.297D-02 0.452D-02 0.368D-01 Coeff: 0.163D+00 0.246D+00 0.559D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=2.63D-06 DE=-1.03D-09 OVMax= 3.22D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.77D-09 CP: 1.00D+00 9.47D-01 9.56D-01 4.22D-01 4.16D-01 CP: 8.40D-01 8.87D-01 8.45D-01 9.55D-01 E= -8421.21828729781 Delta-E= -0.000000001208 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21828729781 IErMin=10 ErrMin= 8.02D-08 ErrMax= 8.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04-0.151D-03-0.517D-02-0.396D-02-0.101D-02-0.256D-02 Coeff-Com: 0.332D-01 0.829D-01 0.383D+00 0.514D+00 Coeff: 0.167D-04-0.151D-03-0.517D-02-0.396D-02-0.101D-02-0.256D-02 Coeff: 0.332D-01 0.829D-01 0.383D+00 0.514D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.01D-06 DE=-1.21D-09 OVMax= 1.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.42D-09 CP: 1.00D+00 9.47D-01 9.56D-01 4.22D-01 4.17D-01 CP: 8.42D-01 9.00D-01 8.66D-01 1.01D+00 8.23D-01 E= -8421.21828729674 Delta-E= 0.000000001070 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21828729781 IErMin=11 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04-0.667D-04-0.278D-02-0.249D-02-0.188D-02-0.124D-01 Coeff-Com: -0.164D-01 0.215D-02 0.167D+00 0.426D+00 0.441D+00 Coeff: 0.532D-04-0.667D-04-0.278D-02-0.249D-02-0.188D-02-0.124D-01 Coeff: -0.164D-01 0.215D-02 0.167D+00 0.426D+00 0.441D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=4.32D-07 DE= 1.07D-09 OVMax= 1.40D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 1.00D+00 9.47D-01 9.56D-01 4.22D-01 4.17D-01 CP: 8.44D-01 9.03D-01 8.74D-01 1.03D+00 9.76D-01 CP: 8.16D-01 E= -8421.21828729731 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.21828729781 IErMin=12 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.121D-04-0.669D-03-0.764D-03-0.841D-03-0.748D-02 Coeff-Com: -0.173D-01-0.171D-01 0.223D-01 0.159D+00 0.298D+00 0.565D+00 Coeff: 0.322D-04-0.121D-04-0.669D-03-0.764D-03-0.841D-03-0.748D-02 Coeff: -0.173D-01-0.171D-01 0.223D-01 0.159D+00 0.298D+00 0.565D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=3.17D-07 DE=-5.68D-10 OVMax= 6.59D-07 SCF Done: E(UB97D) = -8421.21828730 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0073 S= 1.0024 = 0.000000000000E+00 KE= 8.403749979321D+03 PE=-4.205162507501D+04 EE= 1.420440066835D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0073, after 2.0000 Leave Link 502 at Fri Oct 6 21:01:36 2017, MaxMem= 2147483648 cpu: 7610.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 21:01:38 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 21:01:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 21:03:34 2017, MaxMem= 2147483648 cpu: 928.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.27804213D-02 1.92783393D-02-4.83912904D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.002793249 0.001126225 -0.000262710 2 33 -0.003940110 0.000078972 -0.001547620 3 32 -0.000834410 0.001218162 0.000909844 4 6 -0.000703175 0.000679169 0.001380957 5 6 -0.000749862 -0.000419002 0.000588604 6 6 0.000178720 0.000024028 -0.000176347 7 1 0.000031683 -0.000008945 0.000022517 8 6 -0.000285327 0.000000729 0.000039835 9 1 0.000017136 -0.000120032 -0.000078464 10 6 0.000068886 0.000116816 0.000213436 11 1 -0.000072610 -0.000416419 0.000257999 12 6 -0.000126722 -0.001016929 -0.001009188 13 6 0.001128079 -0.000597882 0.000768092 14 1 0.000800789 -0.001305468 0.000117505 15 6 -0.000218819 -0.000312137 0.000206217 16 1 0.000047331 0.000006984 -0.000016833 17 1 -0.000047571 -0.000066600 -0.000171613 18 1 -0.000063013 -0.000199811 -0.000251041 19 6 0.000424744 -0.000312878 -0.000138899 20 1 0.000068243 0.000227887 0.000301005 21 1 0.000323430 -0.000048175 -0.000119207 22 1 0.000011444 0.000057328 -0.000120742 23 6 -0.000004567 0.000559077 0.000749617 24 1 -0.000853736 0.000267520 0.000853640 25 6 -0.000004530 0.000485406 -0.000185250 26 1 -0.000197756 0.000144197 -0.000106794 27 1 0.000001063 -0.000089872 -0.000026138 28 1 0.000229910 0.000010298 -0.000187241 29 6 0.000325659 0.000007554 0.000162023 30 1 -0.000001770 -0.000319629 -0.000184835 31 1 0.000216698 -0.000264286 0.000121923 32 1 0.000051363 0.000047198 0.000185293 33 6 0.000242419 0.001867240 0.002309279 34 6 -0.000337439 0.001019977 -0.002596533 35 6 -0.000984461 -0.001642231 -0.000732286 36 1 0.000101276 -0.000002086 0.000200991 37 6 0.000072774 0.001274139 -0.000508710 38 1 -0.000116084 -0.000161080 0.000111277 39 6 0.000213566 -0.000327112 0.000998640 40 1 0.000041598 0.000256436 -0.000001473 41 6 0.000460564 -0.001627587 0.000923090 42 6 0.000047120 -0.000447183 -0.001516300 43 1 -0.000874912 -0.001005577 -0.000592994 44 6 0.000491186 -0.000685959 -0.000455684 45 1 -0.000178199 0.000117721 -0.000024639 46 1 0.000099135 -0.000115327 -0.000098033 47 1 -0.000178662 0.000129782 0.000089481 48 6 0.000713998 -0.000114365 -0.000371437 49 1 -0.000190188 0.000014117 -0.000046903 50 1 -0.000032960 -0.000028828 0.000064484 51 1 -0.000013931 -0.000104071 0.000269985 52 6 0.000310719 0.000490717 0.000213405 53 1 -0.000436153 -0.000524944 0.000399434 54 6 0.000400903 0.000519396 -0.001060518 55 1 -0.000035987 -0.000230903 -0.000348359 56 1 -0.000020325 0.000094352 -0.000071284 57 1 -0.001456670 0.000948668 0.002444614 58 6 0.000570955 -0.000405502 0.000023455 59 1 -0.000957065 0.000884006 -0.000407611 60 1 0.000018998 -0.000077312 -0.000147886 61 1 0.000005012 -0.000033242 0.000112269 62 6 0.000541900 -0.000574969 0.001581365 63 6 0.000518688 0.000729896 0.000408900 64 6 -0.000066056 -0.000240955 0.000036860 65 1 0.000068455 0.000146720 0.000045950 66 6 0.000414130 -0.000153819 -0.000101282 67 1 0.000022397 0.000097538 -0.000101486 68 6 0.000154246 0.000250848 -0.000452719 69 1 0.000036076 -0.000018383 0.000099247 70 6 -0.000158266 0.000513767 -0.001567060 71 6 -0.000912808 0.000401335 0.000378431 72 1 -0.000294168 0.000578138 0.000379806 73 6 0.000339165 -0.000723862 -0.000888817 74 1 -0.000082281 0.000114712 -0.000140670 75 1 0.000201588 0.000422042 0.000357643 76 1 0.000590650 -0.000839884 -0.001582103 77 6 -0.000419796 0.000135735 -0.000217239 78 1 0.000042783 -0.000205433 0.000398026 79 1 -0.000004629 0.000028917 -0.000088222 80 1 0.000106117 -0.000068055 0.000049352 81 6 -0.001036747 -0.000286338 0.000680402 82 1 0.000212735 0.000371231 0.000636391 83 6 0.000366130 -0.000009009 0.001896267 84 6 -0.000611837 -0.001583369 -0.001445343 85 6 0.000911196 0.001555092 -0.000515991 86 1 -0.000125497 0.000042625 0.000181221 87 6 -0.000133198 -0.001312483 -0.000565260 88 1 0.000110000 0.000132531 0.000067318 89 6 0.000185045 0.000404084 0.000696587 90 1 0.000068344 -0.000051325 0.000050556 91 6 0.000727540 0.000681127 0.000639290 92 6 0.000786286 0.000591273 -0.001082207 93 1 0.001234534 -0.000110817 -0.000430778 94 6 -0.000417756 0.000394203 -0.000253092 95 1 0.000069797 -0.000115665 -0.000095714 96 1 0.000108743 0.000005277 -0.000029712 97 1 0.000222086 -0.000142827 0.000999965 98 6 -0.000114541 0.000045605 -0.000391878 99 1 -0.000217000 0.000247179 -0.000249599 100 1 -0.000054643 -0.000021051 0.000047634 101 1 -0.000058007 0.000061676 0.000195381 102 6 -0.000428198 -0.000641736 0.000381604 103 1 0.000631157 0.000038652 -0.000068141 104 6 -0.000459813 -0.000043930 -0.000676469 105 1 0.000061130 -0.000074320 -0.000146466 106 1 -0.000040134 -0.000076111 0.000011602 107 1 0.000304776 0.000101426 0.000313185 108 6 -0.000217923 0.000392295 -0.000352154 109 1 0.000252117 -0.000342324 -0.000365907 110 1 -0.000055074 0.000121832 -0.000045846 111 1 0.000042342 0.000061393 0.000089270 112 6 0.000486437 -0.000437082 0.000181000 113 1 -0.000071198 0.000026372 -0.000052863 114 1 -0.000370743 -0.000243626 -0.000720949 115 1 0.000044057 0.000226918 0.000069285 116 6 0.000017958 -0.000313705 0.000240535 117 1 -0.000075234 -0.000013719 0.000002053 118 1 -0.000034099 0.000068936 0.000055448 119 1 -0.000010590 0.000012695 -0.000017946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940110 RMS 0.000620458 Leave Link 716 at Fri Oct 6 21:03:34 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011786035 RMS 0.001555117 Search for a local minimum. Step number 9 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15551D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 8 7 9 ITU= 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00219 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00237 Eigenvalues --- 0.00240 0.00241 0.00241 0.00250 0.00301 Eigenvalues --- 0.00350 0.00361 0.00370 0.00383 0.00389 Eigenvalues --- 0.00407 0.00414 0.00462 0.00651 0.01047 Eigenvalues --- 0.01221 0.01230 0.01254 0.01266 0.01279 Eigenvalues --- 0.01297 0.01323 0.01340 0.01378 0.01480 Eigenvalues --- 0.01673 0.01766 0.01802 0.01871 0.01966 Eigenvalues --- 0.01986 0.02015 0.02042 0.02109 0.02113 Eigenvalues --- 0.02116 0.02120 0.02125 0.02127 0.02136 Eigenvalues --- 0.02137 0.02154 0.02160 0.02165 0.02169 Eigenvalues --- 0.02187 0.02196 0.02201 0.02205 0.02870 Eigenvalues --- 0.03584 0.03599 0.03622 0.03627 0.03640 Eigenvalues --- 0.03694 0.03723 0.04022 0.04705 0.04840 Eigenvalues --- 0.04857 0.04861 0.04897 0.04916 0.04919 Eigenvalues --- 0.04938 0.05275 0.05283 0.05362 0.05368 Eigenvalues --- 0.05374 0.05387 0.05392 0.05427 0.05435 Eigenvalues --- 0.05439 0.05443 0.05450 0.05457 0.05460 Eigenvalues --- 0.05463 0.05467 0.05469 0.05476 0.05478 Eigenvalues --- 0.05515 0.05543 0.05545 0.05547 0.05548 Eigenvalues --- 0.05550 0.05557 0.05560 0.05563 0.05565 Eigenvalues --- 0.05567 0.05576 0.05586 0.05588 0.05596 Eigenvalues --- 0.05598 0.05600 0.05603 0.05606 0.05617 Eigenvalues --- 0.05652 0.06871 0.07266 0.08295 0.08451 Eigenvalues --- 0.09598 0.11714 0.12705 0.13894 0.14012 Eigenvalues --- 0.14165 0.14440 0.15745 0.15938 0.15991 Eigenvalues --- 0.15992 0.15993 0.15993 0.15995 0.15997 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16013 0.16025 Eigenvalues --- 0.16041 0.16119 0.16264 0.16689 0.16777 Eigenvalues --- 0.16817 0.16872 0.16880 0.16999 0.17136 Eigenvalues --- 0.17897 0.18317 0.18357 0.18390 0.18424 Eigenvalues --- 0.18466 0.18482 0.18527 0.20432 0.21717 Eigenvalues --- 0.22059 0.22081 0.22095 0.22678 0.23316 Eigenvalues --- 0.23419 0.23435 0.23496 0.23896 0.24519 Eigenvalues --- 0.24806 0.24825 0.24835 0.24876 0.24879 Eigenvalues --- 0.24906 0.24926 0.24951 0.24971 0.24997 Eigenvalues --- 0.25465 0.28033 0.28122 0.28204 0.28298 Eigenvalues --- 0.28315 0.28324 0.28334 0.28341 0.28342 Eigenvalues --- 0.28354 0.28400 0.28419 0.28517 0.28542 Eigenvalues --- 0.28543 0.28576 0.28954 0.29261 0.29459 Eigenvalues --- 0.29527 0.29568 0.29621 0.29709 0.29725 Eigenvalues --- 0.32608 0.33497 0.33756 0.33781 0.33784 Eigenvalues --- 0.33789 0.33793 0.33798 0.33803 0.33808 Eigenvalues --- 0.33810 0.33810 0.33812 0.33813 0.33829 Eigenvalues --- 0.33840 0.33851 0.33852 0.33856 0.33864 Eigenvalues --- 0.33874 0.33875 0.33882 0.33889 0.33893 Eigenvalues --- 0.33895 0.33898 0.33900 0.33915 0.33924 Eigenvalues --- 0.33928 0.33932 0.33936 0.33955 0.33977 Eigenvalues --- 0.33997 0.34008 0.34013 0.34027 0.34031 Eigenvalues --- 0.34042 0.34065 0.34082 0.34094 0.34113 Eigenvalues --- 0.34136 0.34148 0.34232 0.34281 0.34293 Eigenvalues --- 0.34316 0.34343 0.34356 0.34441 0.34508 Eigenvalues --- 0.34708 0.34772 0.34915 0.34916 0.34918 Eigenvalues --- 0.34920 0.34921 0.34983 0.34987 0.35014 Eigenvalues --- 0.35023 0.35065 0.35135 0.35137 0.36772 Eigenvalues --- 0.38185 0.38843 0.39365 0.39732 0.40055 Eigenvalues --- 0.40153 0.41523 0.42707 0.42875 0.42925 Eigenvalues --- 0.43615 0.44597 0.45166 0.45175 0.45267 Eigenvalues --- 0.45325 0.45486 0.45554 0.45561 0.46556 Eigenvalues --- 0.46651 0.46785 0.46927 0.47733 0.65228 Eigenvalues --- 0.96093 RFO step: Lambda=-1.54955186D-02 EMin= 1.08291292D-03 Quartic linear search produced a step of -0.00428. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.146 Iteration 1 RMS(Cart)= 0.07936525 RMS(Int)= 0.00044062 Iteration 2 RMS(Cart)= 0.00150392 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000802 ITry= 1 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77983 0.00048 0.00005 -0.01904 -0.01899 4.76085 R2 3.78632 -0.00274 0.00004 -0.01269 -0.01265 3.77367 R3 3.79591 0.00028 0.00004 -0.01639 -0.01635 3.77957 R4 4.76534 -0.00251 0.00006 -0.02216 -0.02210 4.74324 R5 3.77547 0.00032 0.00001 -0.00172 -0.00171 3.77375 R6 3.79200 0.00133 0.00003 -0.00875 -0.00872 3.78328 R7 2.68425 -0.00421 0.00001 -0.00485 -0.00484 2.67941 R8 2.69483 0.00008 0.00001 -0.00419 -0.00418 2.69065 R9 2.65260 -0.00029 0.00000 0.00046 0.00046 2.65305 R10 2.88259 0.00063 0.00000 0.00107 0.00106 2.88365 R11 2.05634 -0.00002 0.00000 -0.00003 -0.00003 2.05631 R12 2.62583 0.00096 0.00000 0.00124 0.00123 2.62706 R13 2.05804 -0.00004 0.00000 -0.00001 -0.00001 2.05803 R14 2.63227 0.00106 -0.00001 0.00178 0.00177 2.63404 R15 2.05336 0.00030 0.00000 -0.00013 -0.00013 2.05324 R16 2.64787 0.00013 0.00000 0.00082 0.00082 2.64870 R17 2.88991 0.00026 0.00000 0.00034 0.00034 2.89025 R18 2.06837 0.00118 -0.00001 0.00176 0.00176 2.07013 R19 2.91490 -0.00060 0.00000 -0.00014 -0.00014 2.91476 R20 2.91186 0.00021 0.00000 0.00076 0.00076 2.91262 R21 2.07495 -0.00002 0.00000 -0.00031 -0.00031 2.07465 R22 2.07552 -0.00004 0.00000 0.00027 0.00026 2.07578 R23 2.07475 -0.00025 0.00000 0.00001 0.00001 2.07476 R24 2.07628 -0.00029 0.00000 -0.00008 -0.00008 2.07619 R25 2.07473 0.00028 0.00000 0.00103 0.00103 2.07576 R26 2.07654 0.00008 0.00000 -0.00021 -0.00021 2.07633 R27 2.06632 -0.00097 0.00000 -0.00100 -0.00099 2.06533 R28 2.90918 -0.00030 0.00000 -0.00055 -0.00055 2.90863 R29 2.92069 0.00013 0.00000 -0.00017 -0.00017 2.92052 R30 2.07551 0.00020 0.00000 -0.00011 -0.00011 2.07540 R31 2.07404 0.00006 0.00000 0.00012 0.00012 2.07416 R32 2.07240 0.00014 0.00000 0.00111 0.00111 2.07351 R33 2.07485 -0.00019 0.00000 0.00001 0.00001 2.07486 R34 2.07601 0.00028 0.00000 0.00056 0.00056 2.07657 R35 2.07659 0.00002 0.00000 0.00002 0.00002 2.07661 R36 2.67218 0.00626 0.00000 0.00126 0.00126 2.67344 R37 2.68041 0.00042 0.00002 -0.00669 -0.00667 2.67374 R38 2.64452 0.00172 0.00000 0.00250 0.00250 2.64702 R39 2.88193 0.00064 0.00000 -0.00020 -0.00020 2.88173 R40 2.05885 -0.00021 0.00000 0.00024 0.00024 2.05909 R41 2.63539 0.00014 0.00000 -0.00187 -0.00187 2.63352 R42 2.05719 0.00015 0.00000 0.00000 0.00000 2.05719 R43 2.63330 0.00017 0.00000 0.00033 0.00033 2.63363 R44 2.05651 -0.00015 0.00000 -0.00008 -0.00008 2.05643 R45 2.65009 -0.00112 0.00000 0.00000 0.00000 2.65009 R46 2.88920 0.00067 0.00000 -0.00168 -0.00167 2.88752 R47 2.06385 -0.00126 0.00000 -0.00193 -0.00192 2.06193 R48 2.90842 -0.00009 0.00000 -0.00008 -0.00008 2.90834 R49 2.91623 0.00035 0.00000 0.00035 0.00035 2.91657 R50 2.07709 -0.00006 0.00000 0.00018 0.00018 2.07727 R51 2.07574 -0.00003 0.00000 -0.00028 -0.00028 2.07546 R52 2.06618 0.00020 -0.00001 0.00258 0.00257 2.06876 R53 2.07693 -0.00019 0.00000 -0.00041 -0.00041 2.07652 R54 2.07688 -0.00005 0.00000 0.00001 0.00001 2.07688 R55 2.07586 0.00000 0.00000 0.00050 0.00050 2.07636 R56 2.07721 -0.00065 0.00000 0.00028 0.00028 2.07749 R57 2.91172 -0.00146 0.00000 0.00041 0.00041 2.91213 R58 2.91167 -0.00015 0.00000 0.00083 0.00083 2.91250 R59 2.07534 0.00015 0.00000 0.00029 0.00029 2.07563 R60 2.07498 -0.00003 0.00000 -0.00030 -0.00030 2.07468 R61 2.07415 -0.00279 0.00000 -0.00079 -0.00079 2.07336 R62 2.06835 0.00132 -0.00001 0.00259 0.00259 2.07093 R63 2.07739 -0.00014 0.00000 -0.00048 -0.00048 2.07691 R64 2.07686 0.00005 0.00000 0.00030 0.00030 2.07716 R65 2.68395 0.00015 0.00000 -0.00082 -0.00081 2.68314 R66 2.68750 -0.00088 0.00001 -0.00206 -0.00205 2.68546 R67 2.64995 0.00036 0.00000 0.00055 0.00055 2.65050 R68 2.88294 0.00084 0.00000 0.00011 0.00011 2.88306 R69 2.05712 -0.00015 0.00000 0.00004 0.00004 2.05716 R70 2.63077 0.00022 0.00000 -0.00010 -0.00010 2.63067 R71 2.05792 0.00000 0.00000 0.00003 0.00003 2.05795 R72 2.62964 0.00004 0.00000 0.00025 0.00024 2.62988 R73 2.05719 0.00006 0.00000 -0.00003 -0.00003 2.05716 R74 2.64920 0.00026 0.00000 0.00068 0.00068 2.64989 R75 2.88778 0.00013 0.00000 -0.00058 -0.00058 2.88720 R76 2.06951 0.00065 0.00000 0.00081 0.00081 2.07032 R77 2.91363 0.00039 0.00000 0.00001 0.00001 2.91364 R78 2.91195 -0.00010 0.00000 0.00026 0.00026 2.91222 R79 2.07531 -0.00005 0.00000 -0.00019 -0.00019 2.07512 R80 2.07566 -0.00042 0.00000 0.00000 0.00000 2.07567 R81 2.07421 -0.00136 0.00000 -0.00043 -0.00043 2.07379 R82 2.07611 -0.00030 0.00000 -0.00013 -0.00012 2.07598 R83 2.07505 0.00002 0.00000 0.00039 0.00039 2.07544 R84 2.07661 0.00008 0.00000 -0.00014 -0.00014 2.07648 R85 2.06417 0.00007 0.00000 -0.00023 -0.00023 2.06394 R86 2.90789 -0.00007 0.00000 -0.00013 -0.00013 2.90776 R87 2.91598 0.00029 0.00000 0.00066 0.00065 2.91663 R88 2.67552 0.00387 0.00000 0.00122 0.00121 2.67673 R89 2.67939 -0.00004 0.00001 -0.00527 -0.00525 2.67413 R90 2.64548 0.00131 0.00000 0.00198 0.00197 2.64746 R91 2.88360 0.00057 0.00000 -0.00082 -0.00082 2.88278 R92 2.05840 -0.00020 0.00000 0.00000 0.00000 2.05841 R93 2.63526 -0.00066 0.00000 -0.00212 -0.00212 2.63313 R94 2.05725 0.00014 0.00000 0.00003 0.00003 2.05728 R95 2.63265 -0.00009 0.00000 -0.00019 -0.00019 2.63247 R96 2.05692 -0.00002 0.00000 -0.00009 -0.00009 2.05683 R97 2.65027 -0.00034 0.00000 0.00009 0.00009 2.65035 R98 2.88991 -0.00069 0.00000 -0.00197 -0.00196 2.88795 R99 2.06269 -0.00042 0.00000 -0.00162 -0.00162 2.06107 R100 2.90953 -0.00019 0.00000 -0.00087 -0.00086 2.90867 R101 2.91583 0.00065 0.00000 0.00079 0.00079 2.91661 R102 2.07693 -0.00005 0.00000 0.00027 0.00027 2.07719 R103 2.07572 0.00003 0.00000 -0.00019 -0.00019 2.07554 R104 2.06643 0.00094 -0.00001 0.00205 0.00204 2.06847 R105 2.07567 0.00017 0.00000 0.00059 0.00058 2.07625 R106 2.07681 -0.00002 0.00000 0.00002 0.00002 2.07683 R107 2.07604 -0.00004 0.00000 0.00042 0.00042 2.07646 R108 2.07597 -0.00026 0.00000 0.00007 0.00007 2.07604 R109 2.91205 -0.00001 0.00000 0.00090 0.00090 2.91296 R110 2.91525 -0.00051 0.00000 -0.00114 -0.00114 2.91410 R111 2.07522 -0.00007 0.00000 0.00011 0.00011 2.07534 R112 2.07535 0.00005 0.00000 -0.00013 -0.00013 2.07522 R113 2.07446 -0.00044 0.00000 0.00008 0.00008 2.07454 R114 2.07225 0.00044 0.00000 0.00078 0.00078 2.07302 R115 2.07687 -0.00003 0.00000 -0.00033 -0.00033 2.07654 R116 2.07651 0.00008 0.00000 0.00034 0.00034 2.07686 R117 2.07565 -0.00003 0.00000 -0.00001 -0.00001 2.07564 R118 2.06705 0.00064 0.00000 0.00131 0.00130 2.06836 R119 2.07625 -0.00005 0.00000 -0.00012 -0.00012 2.07613 R120 2.07470 0.00005 0.00000 -0.00003 -0.00003 2.07467 R121 2.07632 0.00008 0.00000 0.00012 0.00012 2.07644 R122 2.07542 -0.00001 0.00000 0.00004 0.00004 2.07546 A1 2.00108 -0.00665 0.00001 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-0.00032 -3.08535 D288 3.12885 0.00029 0.00000 0.00111 0.00111 3.12996 D289 1.03557 0.00017 0.00000 0.00115 0.00115 1.03672 D290 -1.05364 0.00018 0.00000 0.00044 0.00044 -1.05320 D291 -1.17016 0.00013 0.00000 -0.00044 -0.00043 -1.17060 D292 3.02942 0.00007 0.00001 -0.00073 -0.00073 3.02870 D293 0.93926 0.00003 0.00001 -0.00082 -0.00082 0.93844 D294 3.04694 0.00014 0.00000 0.00111 0.00111 3.04805 D295 0.96334 0.00008 0.00000 0.00082 0.00082 0.96416 D296 -1.12683 0.00004 0.00000 0.00073 0.00073 -1.12611 D297 1.01634 -0.00013 0.00000 -0.00066 -0.00066 1.01569 D298 -1.06726 -0.00019 0.00000 -0.00095 -0.00095 -1.06820 D299 3.12576 -0.00023 0.00001 -0.00104 -0.00104 3.12472 D300 -1.03155 0.00005 0.00000 -0.00001 -0.00001 -1.03156 D301 -3.13232 0.00005 0.00000 0.00004 0.00004 -3.13228 D302 1.06130 0.00001 0.00000 0.00024 0.00024 1.06154 D303 1.03584 -0.00017 0.00000 -0.00137 -0.00136 1.03448 D304 -1.06492 -0.00018 0.00000 -0.00132 -0.00132 -1.06624 D305 3.12870 -0.00022 0.00000 -0.00112 -0.00112 3.12758 D306 3.05161 0.00016 0.00000 0.00067 0.00067 3.05228 D307 0.95085 0.00015 0.00000 0.00072 0.00071 0.95156 D308 -1.13872 0.00012 0.00000 0.00092 0.00091 -1.13781 Item Value Threshold Converged? Maximum Force 0.011786 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.325583 0.001800 NO RMS Displacement 0.080046 0.001200 NO Predicted change in Energy=-2.188046D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 21:03:42 2017, MaxMem= 2147483648 cpu: 53.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.04D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.889724 -0.259112 0.647118 2 33 0 -1.772032 0.140683 0.596245 3 32 0 0.070721 -0.109613 -1.089519 4 6 0 3.495547 -1.294324 0.066230 5 6 0 3.359493 -2.477295 -0.703486 6 6 0 4.517820 -3.176882 -1.077505 7 1 0 4.419370 -4.065454 -1.697842 8 6 0 5.779472 -2.762880 -0.665869 9 1 0 6.665984 -3.319971 -0.965534 10 6 0 5.898317 -1.644386 0.157375 11 1 0 6.883780 -1.348504 0.506453 12 6 0 4.776499 -0.899638 0.546526 13 6 0 2.021691 -3.031258 -1.185117 14 1 0 1.211577 -2.519416 -0.654290 15 6 0 1.840206 -4.531349 -0.875492 16 1 0 2.525547 -5.156083 -1.463118 17 1 0 0.812910 -4.833557 -1.120313 18 1 0 2.017689 -4.736111 0.188460 19 6 0 1.830769 -2.748103 -2.688100 20 1 0 1.899823 -1.672090 -2.899084 21 1 0 0.847057 -3.102560 -3.024635 22 1 0 2.607504 -3.260489 -3.272387 23 6 0 4.957984 0.236652 1.554067 24 1 0 4.192479 0.995039 1.371494 25 6 0 6.307666 0.972627 1.478022 26 1 0 7.138556 0.339718 1.817452 27 1 0 6.273443 1.850967 2.135345 28 1 0 6.524605 1.313231 0.457782 29 6 0 4.739265 -0.327150 2.976308 30 1 0 3.747041 -0.787841 3.070071 31 1 0 4.827518 0.471089 3.726343 32 1 0 5.496523 -1.093385 3.193128 33 6 0 2.312332 1.657615 0.262674 34 6 0 2.986492 2.088842 -0.903943 35 6 0 3.222815 3.459202 -1.072280 36 1 0 3.751040 3.794367 -1.964423 37 6 0 2.774357 4.394936 -0.142010 38 1 0 2.969571 5.455352 -0.291999 39 6 0 2.041470 3.963103 0.961929 40 1 0 1.654723 4.694771 1.668545 41 6 0 1.790267 2.600637 1.179218 42 6 0 3.382867 1.163507 -2.049410 43 1 0 3.081538 0.144398 -1.802076 44 6 0 4.902049 1.151309 -2.295470 45 1 0 5.253834 2.151309 -2.586305 46 1 0 5.148472 0.450960 -3.104806 47 1 0 5.442326 0.838416 -1.396219 48 6 0 2.623683 1.543843 -3.338215 49 1 0 1.539538 1.550653 -3.159200 50 1 0 2.843514 0.816544 -4.132316 51 1 0 2.919982 2.539630 -3.695828 52 6 0 0.972320 2.187758 2.402046 53 1 0 0.599220 1.166924 2.236861 54 6 0 -0.278391 3.060200 2.624195 55 1 0 -0.014534 4.082280 2.927775 56 1 0 -0.891454 2.623134 3.423227 57 1 0 -0.885410 3.116173 1.711954 58 6 0 1.860888 2.161398 3.661068 59 1 0 2.706937 1.477155 3.530716 60 1 0 1.281106 1.836296 4.536329 61 1 0 2.259544 3.165845 3.861994 62 6 0 -3.259790 1.353785 0.045876 63 6 0 -3.028497 2.525735 -0.721607 64 6 0 -4.129630 3.296997 -1.121491 65 1 0 -3.959357 4.175883 -1.740859 66 6 0 -5.425458 2.975539 -0.727277 67 1 0 -6.265346 3.590964 -1.046342 68 6 0 -5.631260 1.881725 0.108168 69 1 0 -6.635481 1.651543 0.459757 70 6 0 -4.568650 1.063119 0.516915 71 6 0 -1.646428 3.004099 -1.155954 72 1 0 -0.883783 2.438756 -0.609121 73 6 0 -1.399921 4.487216 -0.814124 74 1 0 -2.055834 5.150341 -1.393680 75 1 0 -0.358514 4.749416 -1.044767 76 1 0 -1.577864 4.677843 0.251843 77 6 0 -1.419752 2.739412 -2.657115 78 1 0 -1.541735 1.673518 -2.893401 79 1 0 -0.405128 3.041411 -2.949592 80 1 0 -2.142853 3.307496 -3.258628 81 6 0 -4.897645 -0.055729 1.503950 82 1 0 -3.983089 -0.608983 1.728392 83 6 0 -2.479290 -1.670457 0.119111 84 6 0 -3.117732 -1.942446 -1.115713 85 6 0 -3.617158 -3.231388 -1.343587 86 1 0 -4.116459 -3.440740 -2.288765 87 6 0 -3.465547 -4.247364 -0.402123 88 1 0 -3.865595 -5.240883 -0.597249 89 6 0 -2.765835 -3.988320 0.774256 90 1 0 -2.610614 -4.789517 1.494437 91 6 0 -2.253989 -2.712031 1.050157 92 6 0 -3.196350 -0.947744 -2.269638 93 1 0 -2.734255 -0.010589 -1.956947 94 6 0 -4.642385 -0.627844 -2.688910 95 1 0 -5.167495 -1.540184 -3.005367 96 1 0 -4.638732 0.073344 -3.534275 97 1 0 -5.199402 -0.171303 -1.864640 98 6 0 -2.379719 -1.463020 -3.473674 99 1 0 -1.345072 -1.679169 -3.173779 100 1 0 -2.363269 -0.704364 -4.268657 101 1 0 -2.818658 -2.381888 -3.886478 102 6 0 -1.477703 -2.509357 2.350852 103 1 0 -0.945516 -1.550188 2.290202 104 6 0 -0.395190 -3.585710 2.564759 105 1 0 -0.835733 -4.577488 2.733243 106 1 0 0.208206 -3.333455 3.446933 107 1 0 0.269995 -3.647557 1.693632 108 6 0 -2.430612 -2.433494 3.560899 109 1 0 -3.146685 -1.609376 3.453801 110 1 0 -1.861304 -2.278293 4.487876 111 1 0 -2.999370 -3.369061 3.656228 112 6 0 -5.908038 -1.072157 0.943908 113 1 0 -6.133566 -1.830809 1.705501 114 1 0 -5.506078 -1.578939 0.060963 115 1 0 -6.848798 -0.576686 0.667342 116 6 0 -5.392119 0.539188 2.839502 117 1 0 -4.651401 1.234479 3.255704 118 1 0 -5.569202 -0.264992 3.567037 119 1 0 -6.333345 1.087781 2.700332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751884 0.0437923 0.0377642 Leave Link 202 at Fri Oct 6 21:03:43 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11055.3856344903 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3259491870 Hartrees. Nuclear repulsion after empirical dispersion term = 11055.0596853033 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 21:03:43 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.66D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.70D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.7838029604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1565 1569 1574 1574 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 21:11:21 2017, MaxMem= 2147483648 cpu: 3639.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 21:11:22 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003194 -0.000425 0.001877 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25912767631 Leave Link 401 at Fri Oct 6 21:12:04 2017, MaxMem= 2147483648 cpu: 337.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20445493230 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20445493230 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 3.44D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.54D-05 MaxDP=9.07D-03 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.54D-05 CP: 1.00D+00 E= -8421.21702077281 Delta-E= -0.012565840512 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21702077281 IErMin= 2 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-04 BMatP= 3.44D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.218D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.218D-01 0.978D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=1.20D-02 DE=-1.26D-02 OVMax= 2.91D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.98D-05 CP: 1.00D+00 9.24D-01 E= -8421.21561138106 Delta-E= 0.001409391745 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21702077281 IErMin= 2 ErrMin= 1.95D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 6.85D-04 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01 Coeff-Com: 0.994D-04 0.735D+00 0.265D+00 Coeff-En: 0.000D+00 0.819D+00 0.181D+00 Coeff: 0.295D-04 0.794D+00 0.206D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=7.76D-03 DE= 1.41D-03 OVMax= 2.61D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.81D-06 CP: 1.00D+00 9.64D-01 4.21D-01 E= -8421.21716275590 Delta-E= -0.001551374833 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21716275590 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 6.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.145D-02 0.481D+00 0.101D+00 0.419D+00 Coeff-En: 0.000D+00 0.303D+00 0.000D+00 0.697D+00 Coeff: -0.144D-02 0.481D+00 0.101D+00 0.420D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=2.19D-03 DE=-1.55D-03 OVMax= 1.04D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 5.65D-06 CP: 1.00D+00 9.77D-01 3.20D-01 3.21D-01 E= -8421.21721775068 Delta-E= -0.000054994780 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21721775068 IErMin= 5 ErrMin= 6.30D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 2.55D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.308D+00 0.484D-01 0.361D+00 0.284D+00 Coeff: -0.122D-02 0.308D+00 0.484D-01 0.361D+00 0.284D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=1.46D-03 DE=-5.50D-05 OVMax= 7.47D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 9.78D-01 2.96D-01 6.06D-01 3.62D-01 E= -8421.21723989856 Delta-E= -0.000022147884 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21723989856 IErMin= 6 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 6.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03 0.121D+00 0.163D-01 0.168D+00 0.203D+00 0.492D+00 Coeff: -0.521D-03 0.121D+00 0.163D-01 0.168D+00 0.203D+00 0.492D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=2.44D-04 DE=-2.21D-05 OVMax= 1.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.21944901344 Delta-E= -0.002209114875 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21944901344 IErMin= 1 ErrMin= 4.59D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 4.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=2.44D-04 DE=-2.21D-03 OVMax= 2.03D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 E= -8421.21945698875 Delta-E= -0.000007975312 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21945698875 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-06 BMatP= 4.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00 0.803D+00 Coeff: 0.197D+00 0.803D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.83D-04 DE=-7.98D-06 OVMax= 1.08D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.01D+00 E= -8421.21945113644 Delta-E= 0.000005852304 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21945698875 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 8.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.649D+00 0.339D+00 Coeff: 0.119D-01 0.649D+00 0.339D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.00D-04 DE= 5.85D-06 OVMax= 1.19D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.02D+00 4.91D-01 E= -8421.21945881057 Delta-E= -0.000007674123 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21945881057 IErMin= 4 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 8.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.411D+00 0.239D+00 0.352D+00 Coeff: -0.188D-02 0.411D+00 0.239D+00 0.352D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=2.26D-04 DE=-7.67D-06 OVMax= 1.14D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.89D-07 CP: 1.00D+00 1.02D+00 5.20D-01 5.53D-01 E= -8421.21945905674 Delta-E= -0.000000246171 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21945905674 IErMin= 5 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.222D+00 0.138D+00 0.311D+00 0.333D+00 Coeff: -0.378D-02 0.222D+00 0.138D+00 0.311D+00 0.333D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=1.27D-04 DE=-2.46D-07 OVMax= 6.64D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.03D+00 5.03D-01 7.14D-01 4.70D-01 E= -8421.21945916632 Delta-E= -0.000000109580 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21945916632 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.691D-01 0.492D-01 0.181D+00 0.298D+00 0.405D+00 Coeff: -0.239D-02 0.691D-01 0.492D-01 0.181D+00 0.298D+00 0.405D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.89D-05 DE=-1.10D-07 OVMax= 2.40D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.03D+00 5.10D-01 6.73D-01 6.07D-01 CP: 5.71D-01 E= -8421.21945918758 Delta-E= -0.000000021264 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21945918758 IErMin= 7 ErrMin= 7.03D-07 ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.102D-01 0.999D-02 0.689D-01 0.135D+00 0.313D+00 Coeff-Com: 0.464D+00 Coeff: -0.107D-02 0.102D-01 0.999D-02 0.689D-01 0.135D+00 0.313D+00 Coeff: 0.464D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=2.36D-05 DE=-2.13D-08 OVMax= 4.68D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.03D+00 5.11D-01 6.88D-01 6.02D-01 CP: 7.28D-01 7.10D-01 E= -8421.21945919132 Delta-E= -0.000000003736 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21945919132 IErMin= 8 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03-0.686D-02-0.280D-02 0.154D-01 0.323D-01 0.135D+00 Coeff-Com: 0.303D+00 0.524D+00 Coeff: -0.265D-03-0.686D-02-0.280D-02 0.154D-01 0.323D-01 0.135D+00 Coeff: 0.303D+00 0.524D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=4.12D-06 DE=-3.74D-09 OVMax= 8.42D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.03D+00 5.12D-01 6.94D-01 6.04D-01 CP: 7.36D-01 8.10D-01 8.62D-01 E= -8421.21945919129 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.21945919132 IErMin= 9 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.935D-04-0.763D-02-0.481D-02-0.791D-02-0.171D-01 0.107D-01 Coeff-Com: 0.914D-01 0.349D+00 0.587D+00 Coeff: 0.935D-04-0.763D-02-0.481D-02-0.791D-02-0.171D-01 0.107D-01 Coeff: 0.914D-01 0.349D+00 0.587D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.29D-06 DE= 2.55D-11 OVMax= 3.91D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.03D+00 5.12D-01 6.97D-01 6.07D-01 CP: 7.45D-01 8.31D-01 9.81D-01 9.83D-01 E= -8421.21945919206 Delta-E= -0.000000000768 Rises=F Damp=F DIIS: error= 9.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21945919206 IErMin=10 ErrMin= 9.51D-08 ErrMax= 9.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.388D-02-0.281D-02-0.931D-02-0.206D-01-0.231D-01 Coeff-Com: -0.835D-02 0.123D+00 0.403D+00 0.541D+00 Coeff: 0.134D-03-0.388D-02-0.281D-02-0.931D-02-0.206D-01-0.231D-01 Coeff: -0.835D-02 0.123D+00 0.403D+00 0.541D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=8.60D-07 DE=-7.68D-10 OVMax= 2.55D-06 SCF Done: E(UB97D) = -8421.21945919 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 = 0.000000000000E+00 KE= 8.403800609820D+03 PE=-4.211734176613D+04 EE= 1.423726201182D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0072, after 2.0000 Leave Link 502 at Fri Oct 6 21:28:38 2017, MaxMem= 2147483648 cpu: 7926.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 21:28:40 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 21:28:40 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 21:30:37 2017, MaxMem= 2147483648 cpu: 935.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.55076599D-02 2.30240280D-02-5.01093261D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.002007661 0.002853416 -0.000023718 2 33 -0.002068391 -0.001136586 -0.001268741 3 32 -0.000188914 0.000401874 0.000575213 4 6 0.000094976 -0.000503702 0.000514776 5 6 -0.000482841 0.000476013 -0.000165619 6 6 0.000727139 0.000270975 -0.000048605 7 1 0.000204451 0.000226329 0.000003711 8 6 0.000051565 -0.000339833 0.000176549 9 1 0.000020252 -0.000125449 -0.000031111 10 6 0.000083691 -0.000117650 0.000291082 11 1 -0.000211898 -0.000569488 0.000413365 12 6 -0.000659976 -0.001324284 -0.001048886 13 6 0.000454619 0.000247580 0.000366710 14 1 -0.000187788 -0.000099477 -0.000009604 15 6 -0.000293340 -0.000457384 -0.000029572 16 1 -0.000305962 -0.000034037 -0.000118869 17 1 -0.000078576 -0.000138719 -0.000121345 18 1 -0.000048763 -0.000165481 -0.000223926 19 6 0.000054887 0.000256376 0.000031822 20 1 -0.000016428 0.000244433 -0.000040031 21 1 0.000041791 -0.000149144 0.000070805 22 1 -0.000118555 0.000059580 -0.000126738 23 6 -0.000635973 0.000929288 0.000435092 24 1 -0.000673505 0.000164846 0.000512130 25 6 -0.000015828 0.000487750 -0.000174024 26 1 -0.000241139 0.000308906 -0.000212037 27 1 -0.000063106 -0.000093287 -0.000049341 28 1 0.000126648 -0.000007971 0.000182514 29 6 -0.000300130 0.000033296 -0.000017656 30 1 -0.000057844 -0.000281967 -0.000093453 31 1 0.000162086 -0.000083100 -0.000018359 32 1 0.000071658 0.000053407 0.000292914 33 6 -0.000213990 0.002516136 -0.000523172 34 6 -0.000413453 -0.000882933 -0.002469393 35 6 -0.000948254 -0.000447189 -0.000459902 36 1 0.000170825 0.000024664 0.000350293 37 6 0.000468319 0.000246465 0.000137403 38 1 -0.000034589 -0.000233871 0.000155206 39 6 0.000290664 -0.000013773 0.001174334 40 1 0.000121447 0.000168025 0.000027654 41 6 0.001279465 -0.002871762 0.001648422 42 6 0.000097066 -0.000304605 -0.000572493 43 1 -0.000495326 -0.000004897 0.000178830 44 6 0.000035185 -0.000401505 -0.000095436 45 1 -0.000207928 0.000245696 0.000088757 46 1 0.000014210 -0.000048849 -0.000170832 47 1 0.000128512 0.000275810 -0.000044405 48 6 0.000421116 -0.000113040 -0.000333514 49 1 -0.000175944 0.000047086 -0.000210458 50 1 -0.000029542 -0.000045014 0.000052982 51 1 0.000031143 0.000100086 0.000205245 52 6 0.000290269 -0.000661841 0.000733073 53 1 -0.000462116 -0.000952819 0.000646731 54 6 -0.000227869 -0.000119670 -0.000714207 55 1 -0.000161915 -0.000224452 -0.000376391 56 1 0.000112749 0.000048561 -0.000134821 57 1 -0.000291740 0.000186491 0.000809399 58 6 0.000302567 -0.000215921 -0.000068248 59 1 0.000067044 0.000369406 -0.000479897 60 1 -0.000000059 0.000007700 0.000077565 61 1 0.000064998 0.000035213 0.000083653 62 6 0.000229264 -0.000186888 0.000483682 63 6 0.000578279 0.000222848 0.000007509 64 6 -0.000384954 -0.000396348 0.000216238 65 1 0.000018328 0.000132953 0.000078538 66 6 0.000315506 0.000105677 -0.000031794 67 1 0.000014565 0.000118392 -0.000066093 68 6 0.000186620 0.000439229 -0.000187249 69 1 0.000060669 -0.000052714 0.000134092 70 6 0.000128081 0.000387963 -0.001464551 71 6 -0.001095622 0.000453850 0.000398894 72 1 -0.000074546 0.000036894 0.000524349 73 6 -0.000156842 -0.000330443 -0.000660493 74 1 -0.000046109 0.000007797 -0.000123416 75 1 0.000192446 0.000427052 0.000374120 76 1 -0.000008846 -0.000025055 -0.000366931 77 6 -0.000099858 -0.000125771 -0.000127090 78 1 -0.000017746 -0.000209476 0.000107952 79 1 0.000026636 0.000099425 -0.000013012 80 1 0.000207114 -0.000069619 0.000038342 81 6 -0.000429983 -0.000419345 0.000613375 82 1 0.000213503 0.000158901 0.000462636 83 6 0.000349199 -0.000730529 -0.000731861 84 6 -0.000291410 -0.000224345 -0.001287584 85 6 0.000589647 0.000540417 -0.000340588 86 1 -0.000186145 0.000032715 0.000229354 87 6 -0.000142640 -0.000305470 -0.000130124 88 1 0.000078322 0.000190133 0.000114128 89 6 0.000253150 0.000244635 0.000942933 90 1 0.000015859 -0.000058429 0.000098738 91 6 0.000382049 0.001633141 0.001007100 92 6 0.000569339 0.000590033 -0.000472910 93 1 0.000837535 -0.000675189 0.000260331 94 6 0.000016078 0.000140286 -0.000111353 95 1 -0.000017914 -0.000215647 -0.000037795 96 1 0.000162307 -0.000099607 -0.000043334 97 1 0.000005281 -0.000046121 0.000523610 98 6 0.000062129 0.000033121 -0.000299784 99 1 -0.000041283 0.000087809 -0.000200068 100 1 -0.000063115 -0.000018494 0.000023730 101 1 -0.000112283 -0.000106693 0.000217522 102 6 -0.000605402 0.000115505 0.000532732 103 1 0.000533527 0.000168763 0.000125701 104 6 -0.000197492 -0.000107275 -0.000469230 105 1 0.000141129 -0.000086668 -0.000163749 106 1 -0.000086617 -0.000081611 0.000009480 107 1 0.000274744 0.000030647 0.000313244 108 6 -0.000172075 0.000426968 -0.000133783 109 1 -0.000000959 -0.000094962 -0.000241254 110 1 -0.000005907 0.000063802 0.000138279 111 1 -0.000010903 -0.000021966 0.000021232 112 6 0.000361094 -0.000084209 0.000151011 113 1 -0.000100252 0.000087689 -0.000069716 114 1 -0.000156493 -0.000391692 -0.000247318 115 1 0.000039015 0.000194144 0.000111753 116 6 0.000079772 -0.000177918 -0.000010466 117 1 -0.000059805 0.000003568 0.000003153 118 1 -0.000027972 0.000041662 0.000053951 119 1 -0.000013332 0.000010757 -0.000047589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871762 RMS 0.000495693 Leave Link 716 at Fri Oct 6 21:30:37 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005443803 RMS 0.000694085 Search for a local minimum. Step number 10 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69408D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 8 7 9 10 DE= -1.17D-03 DEPred=-2.19D-03 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.0607D-01 3.2797D-01 Trust test= 5.36D-01 RLast= 1.09D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00223 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00237 0.00240 0.00241 0.00250 0.00313 Eigenvalues --- 0.00346 0.00362 0.00375 0.00388 0.00393 Eigenvalues --- 0.00406 0.00411 0.00457 0.00985 0.01103 Eigenvalues --- 0.01218 0.01234 0.01254 0.01266 0.01289 Eigenvalues --- 0.01317 0.01337 0.01362 0.01375 0.01574 Eigenvalues --- 0.01664 0.01772 0.01819 0.01876 0.01970 Eigenvalues --- 0.01987 0.02008 0.02077 0.02109 0.02113 Eigenvalues --- 0.02116 0.02123 0.02124 0.02129 0.02136 Eigenvalues --- 0.02137 0.02153 0.02159 0.02166 0.02171 Eigenvalues --- 0.02187 0.02196 0.02201 0.02206 0.03554 Eigenvalues --- 0.03582 0.03598 0.03604 0.03626 0.03658 Eigenvalues --- 0.03702 0.03760 0.04124 0.04681 0.04845 Eigenvalues --- 0.04853 0.04878 0.04884 0.04902 0.04917 Eigenvalues --- 0.04921 0.05279 0.05293 0.05358 0.05363 Eigenvalues --- 0.05389 0.05391 0.05413 0.05432 0.05436 Eigenvalues --- 0.05440 0.05452 0.05453 0.05461 0.05463 Eigenvalues --- 0.05466 0.05470 0.05473 0.05479 0.05501 Eigenvalues --- 0.05533 0.05537 0.05545 0.05546 0.05548 Eigenvalues --- 0.05551 0.05562 0.05563 0.05565 0.05566 Eigenvalues --- 0.05568 0.05580 0.05583 0.05587 0.05591 Eigenvalues --- 0.05595 0.05598 0.05600 0.05614 0.05633 Eigenvalues --- 0.05647 0.06968 0.07213 0.08360 0.08771 Eigenvalues --- 0.10971 0.11552 0.12781 0.13938 0.14239 Eigenvalues --- 0.14464 0.15408 0.15728 0.15941 0.15992 Eigenvalues --- 0.15992 0.15992 0.15994 0.15996 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16021 0.16035 Eigenvalues --- 0.16078 0.16288 0.16326 0.16709 0.16788 Eigenvalues --- 0.16835 0.16894 0.16959 0.17110 0.17414 Eigenvalues --- 0.17742 0.18281 0.18337 0.18383 0.18442 Eigenvalues --- 0.18484 0.18514 0.18524 0.20263 0.21349 Eigenvalues --- 0.22064 0.22082 0.22092 0.22534 0.23363 Eigenvalues --- 0.23420 0.23439 0.23484 0.24042 0.24556 Eigenvalues --- 0.24819 0.24828 0.24835 0.24877 0.24905 Eigenvalues --- 0.24925 0.24931 0.24969 0.24997 0.25198 Eigenvalues --- 0.25961 0.28032 0.28126 0.28208 0.28298 Eigenvalues --- 0.28315 0.28324 0.28334 0.28341 0.28351 Eigenvalues --- 0.28358 0.28401 0.28417 0.28516 0.28543 Eigenvalues --- 0.28544 0.28600 0.28942 0.29257 0.29462 Eigenvalues --- 0.29533 0.29589 0.29622 0.29708 0.29751 Eigenvalues --- 0.32509 0.33679 0.33771 0.33781 0.33784 Eigenvalues --- 0.33790 0.33795 0.33803 0.33805 0.33808 Eigenvalues --- 0.33810 0.33811 0.33813 0.33822 0.33829 Eigenvalues --- 0.33840 0.33851 0.33853 0.33860 0.33872 Eigenvalues --- 0.33874 0.33880 0.33887 0.33892 0.33895 Eigenvalues --- 0.33898 0.33900 0.33913 0.33919 0.33925 Eigenvalues --- 0.33928 0.33932 0.33951 0.33960 0.33992 Eigenvalues --- 0.34005 0.34007 0.34013 0.34029 0.34040 Eigenvalues --- 0.34051 0.34073 0.34083 0.34090 0.34107 Eigenvalues --- 0.34138 0.34167 0.34244 0.34288 0.34300 Eigenvalues --- 0.34320 0.34352 0.34386 0.34447 0.34682 Eigenvalues --- 0.34749 0.34915 0.34916 0.34918 0.34920 Eigenvalues --- 0.34921 0.34979 0.34987 0.35008 0.35022 Eigenvalues --- 0.35065 0.35114 0.35136 0.35270 0.37206 Eigenvalues --- 0.37898 0.38681 0.39595 0.39837 0.40028 Eigenvalues --- 0.40365 0.41626 0.42744 0.42871 0.43185 Eigenvalues --- 0.43655 0.45047 0.45175 0.45185 0.45265 Eigenvalues --- 0.45334 0.45507 0.45555 0.45563 0.46618 Eigenvalues --- 0.46776 0.46809 0.46969 0.61523 0.67966 Eigenvalues --- 1.00732 RFO step: Lambda=-4.77649886D-03 EMin= 1.52341657D-03 Quartic linear search produced a step of 0.06412. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.32191642 RMS(Int)= 0.00995660 Iteration 2 RMS(Cart)= 0.16855753 RMS(Int)= 0.00174216 Iteration 3 RMS(Cart)= 0.00670982 RMS(Int)= 0.00004724 Iteration 4 RMS(Cart)= 0.00000653 RMS(Int)= 0.00004721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004721 ITry= 1 IFail=0 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76085 0.00040 -0.00122 0.00169 0.00048 4.76132 R2 3.77367 0.00141 -0.00081 0.00246 0.00165 3.77532 R3 3.77957 0.00324 -0.00105 0.02027 0.01922 3.79879 R4 4.74324 -0.00056 -0.00142 -0.00267 -0.00408 4.73916 R5 3.77375 -0.00034 -0.00011 -0.00755 -0.00766 3.76609 R6 3.78328 0.00194 -0.00056 0.01037 0.00981 3.79309 R7 2.67941 0.00075 -0.00031 -0.00015 -0.00043 2.67898 R8 2.69065 0.00260 -0.00027 0.00502 0.00478 2.69543 R9 2.65305 -0.00066 0.00003 -0.00144 -0.00142 2.65163 R10 2.88365 -0.00048 0.00007 -0.00073 -0.00066 2.88299 R11 2.05631 0.00018 0.00000 0.00018 0.00018 2.05649 R12 2.62706 0.00002 0.00008 -0.00008 -0.00004 2.62702 R13 2.05803 -0.00006 0.00000 -0.00013 -0.00013 2.05790 R14 2.63404 -0.00039 0.00011 -0.00051 -0.00042 2.63362 R15 2.05324 0.00053 -0.00001 0.00089 0.00088 2.05412 R16 2.64870 -0.00064 0.00005 -0.00068 -0.00062 2.64808 R17 2.89025 -0.00051 0.00002 -0.00247 -0.00245 2.88780 R18 2.07013 -0.00011 0.00011 0.00043 0.00055 2.07068 R19 2.91476 -0.00087 -0.00001 -0.00209 -0.00210 2.91266 R20 2.91262 -0.00001 0.00005 -0.00054 -0.00050 2.91213 R21 2.07465 0.00025 -0.00002 0.00049 0.00047 2.07512 R22 2.07578 -0.00010 0.00002 -0.00013 -0.00012 2.07566 R23 2.07476 -0.00023 0.00000 -0.00048 -0.00048 2.07428 R24 2.07619 -0.00023 -0.00001 -0.00032 -0.00033 2.07587 R25 2.07576 -0.00005 0.00007 -0.00052 -0.00046 2.07531 R26 2.07633 0.00018 -0.00001 0.00040 0.00039 2.07672 R27 2.06533 -0.00071 -0.00006 -0.00112 -0.00118 2.06415 R28 2.90863 -0.00023 -0.00004 -0.00104 -0.00108 2.90756 R29 2.92052 0.00004 -0.00001 0.00068 0.00067 2.92118 R30 2.07540 0.00028 -0.00001 0.00062 0.00061 2.07601 R31 2.07416 0.00004 0.00001 0.00003 0.00004 2.07420 R32 2.07351 -0.00019 0.00007 -0.00006 0.00001 2.07352 R33 2.07486 -0.00021 0.00000 -0.00036 -0.00036 2.07450 R34 2.07657 0.00005 0.00004 -0.00023 -0.00019 2.07638 R35 2.07661 0.00003 0.00000 0.00007 0.00007 2.07668 R36 2.67344 0.00397 0.00008 0.00817 0.00826 2.68170 R37 2.67374 0.00544 -0.00043 0.01103 0.01061 2.68435 R38 2.64702 0.00079 0.00016 -0.00094 -0.00079 2.64622 R39 2.88173 0.00060 -0.00001 0.00120 0.00119 2.88291 R40 2.05909 -0.00037 0.00002 -0.00058 -0.00056 2.05853 R41 2.63352 0.00039 -0.00012 0.00231 0.00218 2.63570 R42 2.05719 0.00021 0.00000 0.00038 0.00038 2.05757 R43 2.63363 -0.00036 0.00002 -0.00158 -0.00156 2.63207 R44 2.05643 -0.00004 -0.00001 0.00003 0.00002 2.05645 R45 2.65009 -0.00077 0.00000 -0.00052 -0.00051 2.64958 R46 2.88752 -0.00018 -0.00011 -0.00024 -0.00035 2.88717 R47 2.06193 -0.00004 -0.00012 0.00009 -0.00003 2.06190 R48 2.90834 0.00006 0.00000 0.00019 0.00019 2.90853 R49 2.91657 0.00037 0.00002 0.00114 0.00116 2.91773 R50 2.07727 -0.00021 0.00001 -0.00055 -0.00054 2.07673 R51 2.07546 0.00009 -0.00002 0.00045 0.00043 2.07590 R52 2.06876 -0.00005 0.00016 0.00069 0.00085 2.06961 R53 2.07652 -0.00021 -0.00003 0.00002 -0.00001 2.07651 R54 2.07688 -0.00006 0.00000 -0.00005 -0.00005 2.07683 R55 2.07636 -0.00017 0.00003 -0.00053 -0.00050 2.07585 R56 2.07749 -0.00111 0.00002 -0.00153 -0.00151 2.07598 R57 2.91213 -0.00051 0.00003 -0.00057 -0.00054 2.91159 R58 2.91250 -0.00058 0.00005 -0.00220 -0.00214 2.91036 R59 2.07563 0.00014 0.00002 0.00015 0.00016 2.07579 R60 2.07468 -0.00002 -0.00002 0.00016 0.00014 2.07482 R61 2.07336 -0.00082 -0.00005 -0.00070 -0.00076 2.07260 R62 2.07093 0.00020 0.00017 -0.00094 -0.00077 2.07016 R63 2.07691 0.00007 -0.00003 0.00039 0.00036 2.07727 R64 2.07716 -0.00004 0.00002 -0.00018 -0.00016 2.07701 R65 2.68314 -0.00087 -0.00005 -0.00329 -0.00332 2.67982 R66 2.68546 -0.00012 -0.00013 -0.00131 -0.00142 2.68404 R67 2.65050 -0.00011 0.00004 -0.00047 -0.00044 2.65006 R68 2.88306 0.00076 0.00001 0.00187 0.00187 2.88493 R69 2.05716 -0.00015 0.00000 -0.00046 -0.00046 2.05670 R70 2.63067 0.00060 -0.00001 0.00157 0.00154 2.63221 R71 2.05795 -0.00002 0.00000 -0.00007 -0.00007 2.05788 R72 2.62988 0.00031 0.00002 0.00112 0.00112 2.63100 R73 2.05716 0.00008 0.00000 0.00007 0.00007 2.05723 R74 2.64989 0.00010 0.00004 0.00011 0.00016 2.65004 R75 2.88720 0.00023 -0.00004 -0.00022 -0.00026 2.88694 R76 2.07032 0.00033 0.00005 0.00083 0.00088 2.07121 R77 2.91364 -0.00024 0.00000 -0.00094 -0.00094 2.91270 R78 2.91222 -0.00007 0.00002 -0.00042 -0.00041 2.91181 R79 2.07512 0.00003 -0.00001 0.00009 0.00007 2.07520 R80 2.07567 -0.00041 0.00000 -0.00077 -0.00077 2.07490 R81 2.07379 -0.00036 -0.00003 -0.00034 -0.00037 2.07341 R82 2.07598 -0.00023 -0.00001 -0.00037 -0.00037 2.07561 R83 2.07544 -0.00006 0.00002 -0.00029 -0.00026 2.07518 R84 2.07648 0.00016 -0.00001 0.00036 0.00036 2.07683 R85 2.06394 -0.00004 -0.00001 0.00034 0.00033 2.06427 R86 2.90776 -0.00004 -0.00001 -0.00040 -0.00040 2.90736 R87 2.91663 0.00003 0.00004 0.00032 0.00036 2.91699 R88 2.67673 0.00187 0.00008 0.00463 0.00473 2.68146 R89 2.67413 0.00250 -0.00034 0.00516 0.00483 2.67896 R90 2.64746 0.00086 0.00013 -0.00039 -0.00025 2.64720 R91 2.88278 0.00051 -0.00005 0.00102 0.00097 2.88375 R92 2.05841 -0.00027 0.00000 -0.00045 -0.00045 2.05796 R93 2.63313 0.00032 -0.00014 0.00231 0.00217 2.63530 R94 2.05728 0.00018 0.00000 0.00033 0.00033 2.05761 R95 2.63247 0.00007 -0.00001 -0.00064 -0.00067 2.63180 R96 2.05683 0.00002 -0.00001 0.00010 0.00009 2.05692 R97 2.65035 -0.00025 0.00001 0.00007 0.00007 2.65042 R98 2.88795 0.00010 -0.00013 0.00117 0.00105 2.88899 R99 2.06107 0.00041 -0.00010 0.00068 0.00058 2.06165 R100 2.90867 0.00009 -0.00006 -0.00016 -0.00022 2.90845 R101 2.91661 0.00029 0.00005 0.00069 0.00074 2.91736 R102 2.07719 -0.00019 0.00002 -0.00048 -0.00046 2.07673 R103 2.07554 0.00011 -0.00001 0.00041 0.00039 2.07593 R104 2.06847 0.00042 0.00013 0.00090 0.00103 2.06950 R105 2.07625 0.00000 0.00004 0.00023 0.00027 2.07652 R106 2.07683 -0.00001 0.00000 0.00005 0.00005 2.07688 R107 2.07646 -0.00021 0.00003 -0.00061 -0.00058 2.07588 R108 2.07604 -0.00036 0.00000 -0.00012 -0.00012 2.07592 R109 2.91296 -0.00029 0.00006 -0.00074 -0.00068 2.91228 R110 2.91410 -0.00028 -0.00007 -0.00042 -0.00049 2.91361 R111 2.07534 -0.00007 0.00001 -0.00030 -0.00030 2.07504 R112 2.07522 0.00008 -0.00001 0.00032 0.00031 2.07553 R113 2.07454 -0.00042 0.00000 -0.00091 -0.00091 2.07363 R114 2.07302 0.00008 0.00005 -0.00006 -0.00001 2.07301 R115 2.07654 0.00010 -0.00002 0.00040 0.00038 2.07691 R116 2.07686 -0.00002 0.00002 -0.00017 -0.00015 2.07671 R117 2.07564 0.00000 0.00000 -0.00005 -0.00005 2.07559 R118 2.06836 0.00010 0.00008 0.00033 0.00042 2.06878 R119 2.07613 -0.00006 -0.00001 -0.00013 -0.00014 2.07599 R120 2.07467 0.00003 0.00000 0.00010 0.00010 2.07477 R121 2.07644 0.00006 0.00001 0.00007 0.00008 2.07652 R122 2.07546 -0.00001 0.00000 -0.00013 -0.00012 2.07533 A1 1.99418 -0.00027 -0.00044 -0.00067 -0.00120 1.99298 A2 1.53398 0.00082 0.00110 0.03920 0.04029 1.57428 A3 1.84520 -0.00090 0.00011 -0.00474 -0.00469 1.84051 A4 2.00692 -0.00190 -0.00013 0.00085 0.00048 2.00740 A5 1.57988 0.00427 0.00104 0.05089 0.05187 1.63175 A6 1.79331 -0.00334 -0.00008 -0.00322 -0.00344 1.78986 A7 1.64390 0.00089 -0.00125 0.01272 0.01147 1.65537 A8 2.10978 -0.00154 -0.00052 -0.01443 -0.01522 2.09455 A9 2.07330 0.00305 0.00025 0.01986 0.01989 2.09320 A10 2.09523 -0.00151 0.00034 -0.00213 -0.00188 2.09335 A11 2.07282 0.00086 -0.00004 0.00274 0.00277 2.07559 A12 2.16319 0.00055 -0.00065 -0.00275 -0.00344 2.15974 A13 2.04692 -0.00141 0.00069 -0.00004 0.00062 2.04754 A14 2.07617 -0.00022 0.00009 -0.00040 -0.00030 2.07587 A15 2.11940 0.00002 -0.00014 -0.00107 -0.00122 2.11818 A16 2.08759 0.00020 0.00005 0.00148 0.00154 2.08913 A17 2.10011 0.00004 -0.00003 0.00030 0.00028 2.10040 A18 2.08430 0.00005 0.00005 -0.00005 -0.00002 2.08428 A19 2.09853 -0.00009 -0.00002 -0.00028 -0.00029 2.09824 A20 2.07785 0.00034 0.00000 0.00132 0.00131 2.07916 A21 2.12012 0.00037 -0.00001 0.00181 0.00182 2.12194 A22 2.08521 -0.00071 0.00001 -0.00315 -0.00315 2.08206 A23 2.07043 0.00019 -0.00019 -0.00149 -0.00166 2.06878 A24 2.13520 0.00392 -0.00027 0.01423 0.01385 2.14905 A25 2.07451 -0.00415 0.00046 -0.01408 -0.01367 2.06084 A26 1.90262 -0.00002 -0.00019 -0.00129 -0.00148 1.90114 A27 1.97453 -0.00071 0.00008 -0.00195 -0.00187 1.97266 A28 1.92803 0.00067 0.00012 0.00210 0.00222 1.93025 A29 1.84432 0.00048 -0.00001 0.00314 0.00313 1.84745 A30 1.87034 -0.00008 -0.00025 -0.00185 -0.00210 1.86824 A31 1.93890 -0.00033 0.00021 -0.00019 0.00002 1.93892 A32 1.95253 -0.00020 0.00005 -0.00033 -0.00027 1.95226 A33 1.91014 -0.00009 0.00006 -0.00058 -0.00052 1.90962 A34 1.93573 -0.00013 -0.00005 -0.00081 -0.00085 1.93488 A35 1.88385 0.00016 -0.00006 0.00059 0.00053 1.88437 A36 1.88772 0.00010 0.00000 -0.00006 -0.00006 1.88766 A37 1.89215 0.00019 0.00000 0.00128 0.00128 1.89344 A38 1.93842 0.00011 -0.00014 -0.00020 -0.00034 1.93808 A39 1.92880 -0.00007 0.00011 -0.00043 -0.00032 1.92849 A40 1.92337 0.00005 0.00006 0.00066 0.00072 1.92410 A41 1.88966 -0.00007 -0.00005 -0.00067 -0.00071 1.88895 A42 1.88616 -0.00007 0.00003 -0.00013 -0.00011 1.88605 A43 1.89619 0.00004 -0.00001 0.00077 0.00076 1.89695 A44 1.89903 0.00046 0.00007 0.00541 0.00547 1.90450 A45 2.01169 -0.00130 -0.00016 -0.00768 -0.00784 2.00384 A46 1.89485 0.00078 0.00007 0.00282 0.00288 1.89773 A47 1.84848 0.00033 -0.00014 -0.00072 -0.00085 1.84763 A48 1.88362 -0.00053 -0.00027 0.00084 0.00057 1.88419 A49 1.92197 0.00026 0.00040 -0.00020 0.00020 1.92217 A50 1.95259 -0.00011 0.00010 0.00032 0.00042 1.95301 A51 1.90256 0.00022 0.00002 0.00132 0.00133 1.90390 A52 1.94737 -0.00013 -0.00022 -0.00293 -0.00316 1.94421 A53 1.87514 0.00009 0.00001 0.00180 0.00180 1.87694 A54 1.89302 0.00002 0.00006 -0.00005 0.00001 1.89303 A55 1.89083 -0.00008 0.00004 -0.00030 -0.00025 1.89058 A56 1.93858 -0.00028 -0.00015 -0.00017 -0.00032 1.93826 A57 1.93024 -0.00016 0.00002 -0.00067 -0.00066 1.92958 A58 1.91604 0.00056 0.00003 0.00261 0.00264 1.91868 A59 1.89556 0.00002 0.00001 -0.00130 -0.00129 1.89427 A60 1.88949 -0.00004 0.00004 -0.00036 -0.00031 1.88918 A61 1.89283 -0.00010 0.00005 -0.00014 -0.00009 1.89274 A62 2.15473 0.00061 0.00039 -0.00119 -0.00089 2.15384 A63 2.02222 0.00168 -0.00066 0.00691 0.00616 2.02839 A64 2.10233 -0.00226 0.00020 -0.00765 -0.00753 2.09480 A65 2.06883 -0.00008 -0.00020 0.00121 0.00096 2.06979 A66 2.16316 0.00137 0.00064 0.00403 0.00466 2.16782 A67 2.04824 -0.00130 -0.00043 -0.00429 -0.00474 2.04350 A68 2.07272 -0.00021 0.00005 -0.00082 -0.00076 2.07196 A69 2.12043 0.00065 -0.00006 0.00216 0.00206 2.12249 A70 2.08980 -0.00045 0.00001 -0.00141 -0.00139 2.08841 A71 2.09946 -0.00014 -0.00010 0.00120 0.00111 2.10057 A72 2.08281 0.00060 0.00016 -0.00106 -0.00093 2.08188 A73 2.10049 -0.00046 -0.00006 -0.00019 -0.00024 2.10025 A74 2.08622 -0.00001 0.00011 -0.00002 0.00009 2.08632 A75 2.11528 0.00039 -0.00016 0.00150 0.00133 2.11661 A76 2.08169 -0.00038 0.00006 -0.00149 -0.00143 2.08026 A77 2.07267 0.00070 0.00004 0.00213 0.00214 2.07481 A78 2.13629 0.00300 -0.00044 0.01047 0.00999 2.14628 A79 2.07419 -0.00370 0.00040 -0.01249 -0.01213 2.06207 A80 1.90149 0.00008 0.00020 0.00297 0.00316 1.90465 A81 1.96219 0.00022 -0.00015 -0.00050 -0.00066 1.96153 A82 1.92822 -0.00016 -0.00014 -0.00133 -0.00147 1.92675 A83 1.87700 -0.00030 -0.00007 -0.00363 -0.00369 1.87330 A84 1.85835 0.00021 0.00004 0.00244 0.00248 1.86083 A85 1.93264 -0.00006 0.00014 0.00023 0.00037 1.93301 A86 1.92942 0.00044 0.00007 0.00153 0.00160 1.93102 A87 1.92234 -0.00007 -0.00003 0.00000 -0.00002 1.92232 A88 1.93702 -0.00026 -0.00001 -0.00108 -0.00108 1.93593 A89 1.88949 -0.00016 -0.00005 -0.00083 -0.00088 1.88861 A90 1.89590 0.00000 -0.00001 0.00039 0.00038 1.89628 A91 1.88844 0.00006 0.00002 -0.00004 -0.00001 1.88843 A92 1.92922 0.00026 -0.00008 0.00167 0.00159 1.93081 A93 1.91973 -0.00006 0.00002 0.00050 0.00052 1.92024 A94 1.94171 -0.00020 -0.00005 -0.00155 -0.00160 1.94012 A95 1.89564 -0.00009 0.00002 -0.00057 -0.00055 1.89509 A96 1.88964 -0.00002 0.00005 -0.00080 -0.00076 1.88888 A97 1.88666 0.00010 0.00004 0.00074 0.00078 1.88743 A98 1.88844 0.00049 -0.00006 0.00308 0.00302 1.89147 A99 1.97887 -0.00076 0.00003 -0.00690 -0.00686 1.97201 A100 1.92809 -0.00002 -0.00010 0.00261 0.00250 1.93060 A101 1.84619 0.00019 -0.00005 0.00176 0.00171 1.84790 A102 1.87814 -0.00052 0.00001 -0.00143 -0.00143 1.87671 A103 1.93889 0.00063 0.00016 0.00114 0.00130 1.94019 A104 1.95163 -0.00022 0.00003 -0.00112 -0.00109 1.95053 A105 1.91001 0.00014 -0.00006 0.00150 0.00143 1.91144 A106 1.93698 0.00009 -0.00002 -0.00020 -0.00022 1.93676 A107 1.87909 0.00021 0.00003 0.00165 0.00168 1.88078 A108 1.89150 0.00001 0.00004 -0.00081 -0.00077 1.89073 A109 1.89283 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D159 1.04817 -0.00006 -0.00005 -0.00049 -0.00053 1.04763 D160 -1.05467 0.00008 -0.00009 0.00058 0.00049 -1.05418 D161 3.13831 -0.00005 -0.00002 -0.00080 -0.00082 3.13749 D162 3.06145 0.00020 -0.00001 0.00140 0.00139 3.06283 D163 0.95861 0.00035 -0.00005 0.00246 0.00241 0.96102 D164 -1.13160 0.00021 0.00002 0.00108 0.00110 -1.13050 D165 3.09241 -0.00076 -0.00107 -0.03807 -0.03894 3.05346 D166 -0.04054 -0.00052 -0.00082 -0.03081 -0.03149 -0.07203 D167 -0.12013 -0.00008 0.00005 -0.00383 -0.00378 -0.12392 D168 3.03011 0.00016 0.00030 0.00343 0.00366 3.03377 D169 -3.10921 0.00062 0.00094 0.03561 0.03678 -3.07243 D170 0.08501 0.00087 0.00072 0.04315 0.04406 0.12906 D171 0.10061 0.00017 -0.00014 0.00363 0.00345 0.10406 D172 -2.98836 0.00042 -0.00036 0.01116 0.01073 -2.97763 D173 -3.10270 0.00008 0.00009 0.00381 0.00391 -3.09879 D174 0.05691 -0.00012 0.00006 0.00039 0.00050 0.05740 D175 0.03084 -0.00016 -0.00015 -0.00304 -0.00319 0.02765 D176 -3.09274 -0.00036 -0.00018 -0.00646 -0.00660 -3.09934 D177 -0.21179 -0.00042 -0.00067 -0.04320 -0.04385 -0.25564 D178 -2.25814 -0.00074 -0.00072 -0.04242 -0.04312 -2.30126 D179 1.84411 -0.00017 -0.00083 -0.04428 -0.04510 1.79901 D180 2.93833 -0.00018 -0.00042 -0.03599 -0.03642 2.90191 D181 0.89198 -0.00050 -0.00047 -0.03521 -0.03569 0.85629 D182 -1.28895 0.00007 -0.00058 -0.03707 -0.03767 -1.32662 D183 3.13723 0.00013 0.00003 0.00229 0.00230 3.13953 D184 0.02623 0.00016 -0.00010 0.00281 0.00268 0.02890 D185 0.01376 -0.00007 0.00000 -0.00114 -0.00113 0.01263 D186 -3.09724 -0.00004 -0.00013 -0.00063 -0.00076 -3.09800 D187 3.09069 -0.00019 0.00012 -0.00507 -0.00492 3.08577 D188 -0.04685 -0.00004 0.00001 -0.00293 -0.00294 -0.04979 D189 -0.02028 -0.00016 0.00000 -0.00456 -0.00455 -0.02483 D190 3.12536 -0.00001 -0.00011 -0.00243 -0.00257 3.12280 D191 -0.01660 -0.00010 0.00010 -0.00012 0.00004 -0.01656 D192 3.07619 -0.00032 0.00031 -0.00716 -0.00678 3.06941 D193 3.12900 0.00005 0.00000 0.00200 0.00201 3.13101 D194 -0.06139 -0.00017 0.00020 -0.00504 -0.00481 -0.06620 D195 -0.05510 -0.00010 -0.00002 -0.01284 -0.01286 -0.06796 D196 -2.12382 -0.00001 0.00006 -0.01227 -0.01220 -2.13602 D197 1.97989 -0.00018 0.00003 -0.01187 -0.01184 1.96806 D198 3.13821 0.00015 -0.00024 -0.00532 -0.00558 3.13263 D199 1.06948 0.00024 -0.00016 -0.00475 -0.00492 1.06456 D200 -1.10999 0.00007 -0.00019 -0.00436 -0.00455 -1.11454 D201 -1.16025 -0.00008 -0.00011 -0.01622 -0.01633 -1.17658 D202 3.03304 -0.00013 -0.00012 -0.01743 -0.01755 3.01549 D203 0.94475 0.00002 -0.00012 -0.01469 -0.01481 0.92993 D204 3.04431 -0.00011 -0.00010 -0.01390 -0.01400 3.03031 D205 0.95441 -0.00016 -0.00011 -0.01511 -0.01522 0.93919 D206 -1.13389 -0.00001 -0.00012 -0.01237 -0.01249 -1.14637 D207 1.02013 -0.00022 -0.00005 -0.01387 -0.01392 1.00621 D208 -1.06977 -0.00026 -0.00006 -0.01508 -0.01514 -1.08491 D209 3.12512 -0.00012 -0.00007 -0.01233 -0.01240 3.11272 D210 -0.99865 0.00021 0.00010 0.00145 0.00155 -0.99711 D211 -3.09306 0.00021 0.00010 0.00158 0.00169 -3.09137 D212 1.09375 0.00015 0.00005 0.00033 0.00037 1.09412 D213 1.07735 -0.00002 -0.00005 -0.00186 -0.00191 1.07544 D214 -1.01705 -0.00002 -0.00005 -0.00173 -0.00178 -1.01883 D215 -3.11343 -0.00008 -0.00011 -0.00298 -0.00309 -3.11652 D216 3.08809 -0.00014 -0.00003 -0.00268 -0.00271 3.08538 D217 0.99369 -0.00014 -0.00003 -0.00255 -0.00258 0.99111 D218 -1.10269 -0.00020 -0.00009 -0.00380 -0.00389 -1.10658 D219 -3.10695 -0.00016 -0.00010 -0.01768 -0.01778 -3.12473 D220 1.08565 -0.00014 -0.00016 -0.01791 -0.01807 1.06758 D221 -1.02410 -0.00003 -0.00007 -0.01598 -0.01604 -1.04015 D222 1.08721 -0.00023 -0.00009 -0.01845 -0.01854 1.06867 D223 -1.00338 -0.00021 -0.00014 -0.01869 -0.01883 -1.02220 D224 -3.11312 -0.00010 -0.00005 -0.01675 -0.01681 -3.12993 D225 -0.93531 -0.00016 -0.00012 -0.01854 -0.01866 -0.95397 D226 -3.02590 -0.00014 -0.00018 -0.01877 -0.01895 -3.04485 D227 1.14754 -0.00003 -0.00009 -0.01684 -0.01693 1.13061 D228 -0.98164 -0.00016 -0.00011 0.00000 -0.00011 -0.98175 D229 -3.08151 -0.00014 -0.00010 0.00023 0.00013 -3.08138 D230 1.11379 -0.00016 -0.00011 0.00005 -0.00006 1.11373 D231 1.07788 0.00005 0.00005 0.00252 0.00257 1.08045 D232 -1.02199 0.00007 0.00006 0.00275 0.00281 -1.01918 D233 -3.10988 0.00005 0.00005 0.00257 0.00262 -3.10726 D234 3.10319 0.00009 0.00013 0.00282 0.00295 3.10614 D235 1.00332 0.00011 0.00014 0.00304 0.00319 1.00651 D236 -1.08456 0.00009 0.00013 0.00286 0.00300 -1.08157 D237 -3.10769 0.00012 -0.00023 -0.00742 -0.00766 -3.11536 D238 0.12644 -0.00073 -0.00034 -0.03662 -0.03701 0.08943 D239 0.09207 -0.00055 0.00042 0.00212 0.00253 0.09460 D240 -2.95698 -0.00140 0.00030 -0.02708 -0.02682 -2.98380 D241 3.10987 -0.00019 0.00028 0.00987 0.01012 3.12000 D242 -0.02907 -0.00027 -0.00001 -0.00667 -0.00672 -0.03579 D243 -0.08660 0.00043 -0.00032 0.00100 0.00068 -0.08592 D244 3.05764 0.00035 -0.00061 -0.01554 -0.01616 3.04147 D245 3.13216 -0.00008 -0.00017 -0.00812 -0.00827 3.12389 D246 -0.03083 0.00020 -0.00023 -0.00435 -0.00457 -0.03539 D247 -0.09587 0.00078 -0.00002 0.01948 0.01940 -0.07648 D248 3.02433 0.00106 -0.00008 0.02325 0.02309 3.04742 D249 -0.04972 -0.00006 -0.00024 -0.01980 -0.02002 -0.06975 D250 -2.12698 0.00075 -0.00009 -0.01212 -0.01220 -2.13918 D251 1.98459 0.00045 -0.00019 -0.01300 -0.01318 1.97141 D252 -3.09992 -0.00089 -0.00036 -0.04866 -0.04904 3.13423 D253 1.10601 -0.00008 -0.00022 -0.04098 -0.04121 1.06480 D254 -1.06561 -0.00038 -0.00032 -0.04186 -0.04219 -1.10780 D255 3.13641 -0.00015 0.00002 -0.00143 -0.00141 3.13500 D256 -0.03534 0.00015 -0.00004 0.00303 0.00299 -0.03236 D257 -0.02678 0.00013 -0.00003 0.00238 0.00233 -0.02444 D258 3.08466 0.00043 -0.00010 0.00685 0.00673 3.09138 D259 -3.09913 -0.00022 0.00014 0.00021 0.00035 -3.09878 D260 0.04117 -0.00023 0.00015 0.00033 0.00048 0.04165 D261 0.01228 0.00008 0.00007 0.00470 0.00476 0.01704 D262 -3.13061 0.00007 0.00008 0.00482 0.00489 -3.12571 D263 0.01943 -0.00003 0.00004 -0.00225 -0.00222 0.01722 D264 -3.12468 0.00005 0.00031 0.01352 0.01381 -3.11087 D265 -3.12345 -0.00005 0.00005 -0.00213 -0.00208 -3.12553 D266 0.01562 0.00003 0.00032 0.01364 0.01394 0.02957 D267 -0.24601 0.00039 0.00036 0.04924 0.04959 -0.19642 D268 -2.28713 0.00037 0.00042 0.04955 0.04996 -2.23717 D269 1.81040 0.00033 0.00031 0.05109 0.05139 1.86179 D270 2.89822 0.00031 0.00008 0.03278 0.03287 2.93109 D271 0.85710 0.00029 0.00014 0.03309 0.03324 0.89033 D272 -1.32856 0.00025 0.00003 0.03464 0.03467 -1.29389 D273 -1.03822 -0.00025 0.00004 -0.00797 -0.00793 -1.04615 D274 -3.12012 -0.00037 -0.00001 -0.00960 -0.00961 -3.12973 D275 1.07112 -0.00035 -0.00002 -0.01000 -0.01001 1.06111 D276 -3.13006 0.00022 0.00003 -0.00454 -0.00452 -3.13458 D277 1.07123 0.00011 -0.00002 -0.00617 -0.00620 1.06502 D278 -1.02072 0.00013 -0.00003 -0.00657 -0.00661 -1.02733 D279 1.12823 0.00007 -0.00008 -0.00712 -0.00720 1.12102 D280 -0.95367 -0.00005 -0.00013 -0.00875 -0.00889 -0.96255 D281 -3.04561 -0.00003 -0.00014 -0.00915 -0.00929 -3.05490 D282 -0.95945 -0.00025 -0.00013 -0.00498 -0.00511 -0.96456 D283 -3.05269 -0.00029 -0.00013 -0.00553 -0.00566 -3.05835 D284 1.14057 -0.00031 -0.00017 -0.00673 -0.00690 1.13367 D285 1.09781 0.00025 0.00002 0.00050 0.00052 1.09833 D286 -0.99543 0.00021 0.00002 -0.00005 -0.00003 -0.99546 D287 -3.08535 0.00019 -0.00002 -0.00125 -0.00127 -3.08662 D288 3.12996 0.00007 0.00007 -0.00257 -0.00249 3.12746 D289 1.03672 0.00003 0.00007 -0.00312 -0.00305 1.03367 D290 -1.05320 0.00001 0.00003 -0.00431 -0.00428 -1.05749 D291 -1.17060 0.00012 -0.00003 -0.00018 -0.00021 -1.17081 D292 3.02870 0.00004 -0.00005 -0.00121 -0.00126 3.02744 D293 0.93844 0.00001 -0.00005 -0.00207 -0.00212 0.93632 D294 3.04805 0.00009 0.00007 0.00089 0.00096 3.04900 D295 0.96416 0.00001 0.00005 -0.00014 -0.00009 0.96407 D296 -1.12611 -0.00002 0.00005 -0.00100 -0.00095 -1.12706 D297 1.01569 -0.00002 -0.00004 -0.00109 -0.00113 1.01455 D298 -1.06820 -0.00010 -0.00006 -0.00212 -0.00218 -1.07039 D299 3.12472 -0.00013 -0.00007 -0.00298 -0.00304 3.12168 D300 -1.03156 -0.00004 0.00000 -0.00173 -0.00173 -1.03330 D301 -3.13228 -0.00006 0.00000 -0.00234 -0.00233 -3.13461 D302 1.06154 -0.00011 0.00002 -0.00239 -0.00238 1.05916 D303 1.03448 -0.00003 -0.00009 -0.00095 -0.00104 1.03344 D304 -1.06624 -0.00006 -0.00008 -0.00155 -0.00164 -1.06787 D305 3.12758 -0.00010 -0.00007 -0.00161 -0.00168 3.12590 D306 3.05228 0.00015 0.00004 0.00081 0.00085 3.05313 D307 0.95156 0.00013 0.00005 0.00021 0.00026 0.95182 D308 -1.13781 0.00008 0.00006 0.00015 0.00021 -1.13760 Item Value Threshold Converged? Maximum Force 0.005444 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 1.891636 0.001800 NO RMS Displacement 0.446664 0.001200 NO Predicted change in Energy=-3.175384D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 21:30:38 2017, MaxMem= 2147483648 cpu: 8.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.00D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.938853 -0.411056 0.708338 2 33 0 -1.740828 -0.027397 0.574647 3 32 0 0.113127 -0.585728 -1.019237 4 6 0 3.659286 -1.272946 0.171211 5 6 0 3.645960 -2.462486 -0.599869 6 6 0 4.867500 -3.029662 -0.993662 7 1 0 4.857269 -3.923028 -1.615007 8 6 0 6.081469 -2.476420 -0.602834 9 1 0 7.019816 -2.929257 -0.919609 10 6 0 6.087933 -1.353924 0.223139 11 1 0 7.039307 -0.951384 0.561374 12 6 0 4.897993 -0.738979 0.634883 13 6 0 2.369524 -3.156907 -1.064605 14 1 0 1.517593 -2.738019 -0.517409 15 6 0 2.361487 -4.668413 -0.763058 16 1 0 3.103637 -5.209331 -1.365101 17 1 0 1.370643 -5.081726 -0.995158 18 1 0 2.577674 -4.856759 0.296495 19 6 0 2.120764 -2.888737 -2.561595 20 1 0 2.069122 -1.810644 -2.765940 21 1 0 1.174457 -3.344801 -2.881850 22 1 0 2.936904 -3.311076 -3.164296 23 6 0 4.989129 0.388049 1.662877 24 1 0 4.141733 1.064090 1.528683 25 6 0 6.248486 1.264737 1.549891 26 1 0 7.156731 0.715735 1.833733 27 1 0 6.152580 2.120147 2.230954 28 1 0 6.378847 1.648568 0.530255 29 6 0 4.891581 -0.223030 3.079436 30 1 0 3.958360 -0.788048 3.201797 31 1 0 4.924733 0.566188 3.843204 32 1 0 5.733523 -0.908205 3.250661 33 6 0 2.162635 1.541235 0.284649 34 6 0 2.717382 2.018256 -0.931298 35 6 0 2.817684 3.401488 -1.124963 36 1 0 3.263265 3.769738 -2.048260 37 6 0 2.333783 4.308604 -0.182459 38 1 0 2.421424 5.380158 -0.354548 39 6 0 1.701578 3.829366 0.962368 40 1 0 1.278726 4.533455 1.676298 41 6 0 1.594571 2.454019 1.213055 42 6 0 3.136310 1.122105 -2.092669 43 1 0 2.980364 0.078879 -1.813600 44 6 0 4.624557 1.283511 -2.450417 45 1 0 4.837852 2.314856 -2.764328 46 1 0 4.889820 0.611100 -3.277605 47 1 0 5.261445 1.039444 -1.593535 48 6 0 2.245390 1.387322 -3.325489 49 1 0 1.183944 1.262630 -3.070064 50 1 0 2.497059 0.682451 -4.130255 51 1 0 2.389458 2.407394 -3.706784 52 6 0 0.859421 2.006544 2.475423 53 1 0 0.582565 0.949868 2.358715 54 6 0 -0.461776 2.765738 2.703370 55 1 0 -0.287276 3.822304 2.947987 56 1 0 -1.004919 2.312802 3.543215 57 1 0 -1.100138 2.718744 1.812754 58 6 0 1.780433 2.111601 3.705296 59 1 0 2.682172 1.504792 3.568420 60 1 0 1.260433 1.765694 4.609887 61 1 0 2.087429 3.155714 3.858956 62 6 0 -2.919079 1.475143 0.003804 63 6 0 -2.421223 2.536984 -0.793470 64 6 0 -3.319546 3.510283 -1.254231 65 1 0 -2.949869 4.304804 -1.899672 66 6 0 -4.663751 3.489250 -0.889745 67 1 0 -5.344373 4.255813 -1.257192 68 6 0 -5.119889 2.500705 -0.021922 69 1 0 -6.156983 2.507992 0.309009 70 6 0 -4.268335 1.490106 0.447233 71 6 0 -0.955870 2.672692 -1.199617 72 1 0 -0.351790 2.002141 -0.577732 73 6 0 -0.399028 4.089279 -0.956884 74 1 0 -0.864963 4.828179 -1.622360 75 1 0 0.682990 4.093488 -1.143426 76 1 0 -0.572806 4.404834 0.079495 77 6 0 -0.749492 2.244032 -2.665195 78 1 0 -1.093758 1.213616 -2.826845 79 1 0 0.314109 2.295963 -2.933446 80 1 0 -1.315591 2.902769 -3.338563 81 6 0 -4.846792 0.514032 1.470241 82 1 0 -4.080569 -0.217587 1.736495 83 6 0 -2.821898 -1.643309 0.075614 84 6 0 -3.481736 -1.773430 -1.173849 85 6 0 -4.238557 -2.927343 -1.414804 86 1 0 -4.759759 -3.022526 -2.366256 87 6 0 -4.319755 -3.956408 -0.477160 88 1 0 -4.919117 -4.841769 -0.683245 89 6 0 -3.601881 -3.853938 0.711850 90 1 0 -3.630146 -4.672195 1.429089 91 6 0 -2.839058 -2.713982 1.004636 92 6 0 -3.359649 -0.768898 -2.316094 93 1 0 -2.753145 0.074006 -1.981573 94 6 0 -4.720446 -0.198569 -2.753981 95 1 0 -5.387455 -1.001208 -3.098335 96 1 0 -4.581289 0.507901 -3.583628 97 1 0 -5.206902 0.330230 -1.927513 98 6 0 -2.620187 -1.405823 -3.512269 99 1 0 -1.643250 -1.798815 -3.198242 100 1 0 -2.459265 -0.655041 -4.298600 101 1 0 -3.201683 -2.233139 -3.941373 102 6 0 -2.046460 -2.694140 2.311768 103 1 0 -1.349925 -1.845240 2.280531 104 6 0 -1.177990 -3.954782 2.489432 105 1 0 -1.792896 -4.854214 2.626020 106 1 0 -0.541778 -3.845063 3.377976 107 1 0 -0.532770 -4.108593 1.615284 108 6 0 -2.976542 -2.486966 3.523883 109 1 0 -3.531318 -1.544039 3.443269 110 1 0 -2.394634 -2.467447 4.456045 111 1 0 -3.705390 -3.306919 3.588230 112 6 0 -6.048523 -0.276865 0.924960 113 1 0 -6.436398 -0.949151 1.702111 114 1 0 -5.756363 -0.880192 0.059446 115 1 0 -6.859497 0.400239 0.623789 116 6 0 -5.215039 1.259156 2.770971 117 1 0 -4.344899 1.792679 3.175495 118 1 0 -5.572951 0.544825 3.525352 119 1 0 -6.011152 1.993765 2.590310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756912 0.0434204 0.0377923 Leave Link 202 at Fri Oct 6 21:30:39 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11075.5173982016 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359262047 Hartrees. Nuclear repulsion after empirical dispersion term = 11075.1814719969 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 21:30:39 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.54D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.74D-07 NDBF= 7492 NBFD= 7492 NRank= 7418 NBFDU= 7418 S*AI*S= 14.7902170703 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1527 1531 1541 1567 1581 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 21:38:02 2017, MaxMem= 2147483648 cpu: 3546.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 21:38:02 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.006346 0.010871 0.019949 Ang= 2.70 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0080 S= 1.0027 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.22189426869 Leave Link 401 at Fri Oct 6 21:38:45 2017, MaxMem= 2147483648 cpu: 337.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.77922382072 DIIS: error= 6.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.77922382072 IErMin= 1 ErrMin= 6.27D-03 ErrMax= 6.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D+00 BMatP= 1.09D+00 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 GapD= 0.419 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.06D-04 MaxDP=6.50D-02 OVMax= 1.43D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 5.05D-04 CP: 9.94D-01 E= -8421.17449368725 Delta-E= -0.395269866523 Rises=F Damp=F DIIS: error= 7.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.17449368725 IErMin= 2 ErrMin= 7.79D-04 ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 1.09D+00 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03 Coeff-Com: 0.209D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.207D-01 0.979D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.33D-04 MaxDP=3.71D-02 DE=-3.95D-01 OVMax= 1.84D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.28D-04 CP: 9.94D-01 9.04D-01 E= -8421.14291819849 Delta-E= 0.031575488756 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.17449368725 IErMin= 2 ErrMin= 7.79D-04 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 2.04D-02 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: 0.960D-03 0.718D+00 0.281D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: 0.161D-03 0.786D+00 0.214D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=3.34D-02 DE= 3.16D-02 OVMax= 1.68D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 5.89D-05 CP: 9.94D-01 9.42D-01 4.62D-01 E= -8421.17876279697 Delta-E= -0.035844598482 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.17876279697 IErMin= 4 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-03 BMatP= 2.04D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: -0.125D-02 0.470D+00 0.120D+00 0.411D+00 Coeff-En: 0.000D+00 0.273D+00 0.000D+00 0.727D+00 Coeff: -0.125D-02 0.469D+00 0.119D+00 0.413D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=9.94D-03 DE=-3.58D-02 OVMax= 5.23D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 3.04D-05 CP: 9.94D-01 9.57D-01 3.76D-01 3.51D-01 E= -8421.18030161441 Delta-E= -0.001538817436 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.18030161441 IErMin= 5 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.36D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: -0.101D-02 0.290D+00 0.578D-01 0.350D+00 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.250D+00 0.750D+00 Coeff: -0.101D-02 0.289D+00 0.576D-01 0.349D+00 0.305D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=7.92D-03 DE=-1.54D-03 OVMax= 4.23D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 9.94D-01 9.60D-01 3.33D-01 5.96D-01 4.10D-01 E= -8421.18096310949 Delta-E= -0.000661495076 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.18096310949 IErMin= 6 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.491D-03 0.124D+00 0.200D-01 0.181D+00 0.244D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.135D+00 0.865D+00 Coeff: -0.490D-03 0.124D+00 0.199D-01 0.180D+00 0.244D+00 0.432D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=1.88D-03 DE=-6.61D-04 OVMax= 9.82D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 4.26D-06 CP: 9.94D-01 9.61D-01 3.41D-01 5.31D-01 5.10D-01 CP: 7.19D-01 E= -8421.18102692479 Delta-E= -0.000063815303 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.18102692479 IErMin= 7 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.299D-01 0.275D-02 0.568D-01 0.107D+00 0.284D+00 Coeff-Com: 0.520D+00 Coeff: -0.139D-03 0.299D-01 0.275D-02 0.568D-01 0.107D+00 0.284D+00 Coeff: 0.520D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.62D-04 DE=-6.38D-05 OVMax= 2.08D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.18233361428 Delta-E= -0.001306689494 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.18233361428 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.62D-04 DE=-1.31D-03 OVMax= 2.89D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -8421.18233287482 Delta-E= 0.000000739463 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.18233361428 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00 0.532D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=1.09D-03 DE= 7.39D-07 OVMax= 5.52D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 9.96D-01 E= -8421.18232632038 Delta-E= 0.000006554445 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.18233361428 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-05 BMatP= 3.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-01 0.538D+00 0.428D+00 Coeff: 0.336D-01 0.538D+00 0.428D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=9.72D-04 DE= 6.55D-06 OVMax= 5.02D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.02D+00 3.50D-01 E= -8421.18234257584 Delta-E= -0.000016255464 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.18234257584 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 3.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.397D+00 0.340D+00 0.265D+00 Coeff: -0.110D-02 0.397D+00 0.340D+00 0.265D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=4.33D-04 DE=-1.63D-05 OVMax= 2.35D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 8.04D-07 CP: 1.00D+00 1.02D+00 5.09D-01 4.02D-01 E= -8421.18234469192 Delta-E= -0.000002116081 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.18234469192 IErMin= 5 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-02 0.253D+00 0.222D+00 0.222D+00 0.308D+00 Coeff: -0.529D-02 0.253D+00 0.222D+00 0.222D+00 0.308D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.67D-04 DE=-2.12D-06 OVMax= 8.49D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.02D+00 4.57D-01 5.45D-01 6.35D-01 E= -8421.18234495341 Delta-E= -0.000000261491 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.18234495341 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-08 BMatP= 8.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.868D-01 0.778D-01 0.993D-01 0.240D+00 0.499D+00 Coeff: -0.357D-02 0.868D-01 0.778D-01 0.993D-01 0.240D+00 0.499D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=5.17D-05 DE=-2.61D-07 OVMax= 2.62D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.02D+00 4.74D-01 5.15D-01 7.34D-01 CP: 6.99D-01 E= -8421.18234497743 Delta-E= -0.000000024014 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.18234497743 IErMin= 7 ErrMin= 6.46D-07 ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 8.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.577D-02 0.607D-02 0.223D-01 0.964D-01 0.352D+00 Coeff-Com: 0.519D+00 Coeff: -0.120D-02 0.577D-02 0.607D-02 0.223D-01 0.964D-01 0.352D+00 Coeff: 0.519D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=1.59D-05 DE=-2.40D-08 OVMax= 8.81D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.02D+00 4.68D-01 5.32D-01 7.27D-01 CP: 8.37D-01 9.31D-01 E= -8421.18234498128 Delta-E= -0.000000003849 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.18234498128 IErMin= 8 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.141D-01-0.121D-01-0.641D-02 0.127D-01 0.123D+00 Coeff-Com: 0.337D+00 0.560D+00 Coeff: -0.110D-03-0.141D-01-0.121D-01-0.641D-02 0.127D-01 0.123D+00 Coeff: 0.337D+00 0.560D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=6.08D-06 DE=-3.85D-09 OVMax= 2.16D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.02D+00 4.70D-01 5.35D-01 7.45D-01 CP: 8.40D-01 1.01D+00 8.91D-01 E= -8421.18234498233 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.18234498233 IErMin= 9 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.124D-01-0.110D-01-0.118D-01-0.196D-01-0.130D-01 Coeff-Com: 0.961D-01 0.416D+00 0.556D+00 Coeff: 0.269D-03-0.124D-01-0.110D-01-0.118D-01-0.196D-01-0.130D-01 Coeff: 0.961D-01 0.416D+00 0.556D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.98D-06 DE=-1.06D-09 OVMax= 1.04D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.02D+00 4.70D-01 5.37D-01 7.49D-01 CP: 8.51D-01 1.04D+00 1.00D+00 1.02D+00 E= -8421.18234498307 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.18234498307 IErMin=10 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.378D-02-0.360D-02-0.672D-02-0.218D-01-0.669D-01 Coeff-Com: -0.775D-01 0.757D-01 0.447D+00 0.657D+00 Coeff: 0.275D-03-0.378D-02-0.360D-02-0.672D-02-0.218D-01-0.669D-01 Coeff: -0.775D-01 0.757D-01 0.447D+00 0.657D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.49D-06 DE=-7.42D-10 OVMax= 6.81D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 9.73D-09 CP: 1.00D+00 1.02D+00 4.70D-01 5.38D-01 7.49D-01 CP: 8.59D-01 1.06D+00 1.08D+00 1.30D+00 1.11D+00 E= -8421.18234498233 Delta-E= 0.000000000739 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.18234498307 IErMin=11 ErrMin= 9.68D-08 ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03 0.569D-03 0.335D-03-0.157D-02-0.101D-01-0.442D-01 Coeff-Com: -0.797D-01-0.586D-01 0.170D+00 0.476D+00 0.548D+00 Coeff: 0.124D-03 0.569D-03 0.335D-03-0.157D-02-0.101D-01-0.442D-01 Coeff: -0.797D-01-0.586D-01 0.170D+00 0.476D+00 0.548D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=1.14D-06 DE= 7.39D-10 OVMax= 4.12D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.02D+00 4.70D-01 5.37D-01 7.50D-01 CP: 8.58D-01 1.07D+00 1.11D+00 1.39D+00 1.27D+00 CP: 9.22D-01 E= -8421.18234498294 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.18234498307 IErMin=12 ErrMin= 3.48D-08 ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-06 0.170D-02 0.148D-02 0.113D-02-0.455D-03-0.109D-01 Coeff-Com: -0.323D-01-0.649D-01-0.239D-01 0.125D+00 0.401D+00 0.603D+00 Coeff: 0.893D-06 0.170D-02 0.148D-02 0.113D-02-0.455D-03-0.109D-01 Coeff: -0.323D-01-0.649D-01-0.239D-01 0.125D+00 0.401D+00 0.603D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=7.26D-07 DE=-6.11D-10 OVMax= 1.52D-06 SCF Done: E(UB97D) = -8421.18234498 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 1.0000 = 2.0073 S= 1.0024 = 0.000000000000E+00 KE= 8.403985452806D+03 PE=-4.215775335564D+04 EE= 1.425740408585D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0073, after 2.0000 Leave Link 502 at Fri Oct 6 21:58:46 2017, MaxMem= 2147483648 cpu: 9565.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 21:58:48 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 21:58:48 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 22:00:47 2017, MaxMem= 2147483648 cpu: 946.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.04520023D-01 1.18955726D-01-8.56293764D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000347099 -0.000343969 0.004201942 2 33 -0.001624595 0.003016742 -0.000262749 3 32 0.001561878 0.003266447 0.003464774 4 6 -0.000351880 -0.003022944 -0.002480891 5 6 -0.000473729 -0.000082721 -0.000432212 6 6 0.000209766 0.000596697 -0.000031900 7 1 -0.000074216 0.000110373 0.000083043 8 6 -0.000199836 -0.000008753 -0.000049676 9 1 -0.000003422 -0.000065352 -0.000069274 10 6 -0.000002420 0.000313666 -0.000133129 11 1 -0.000063249 0.000355743 -0.000138199 12 6 0.000414575 0.000355290 -0.001065027 13 6 -0.000739393 0.000432068 -0.000427111 14 1 -0.000479711 0.001366143 0.000534587 15 6 -0.000133943 -0.000191397 0.000219202 16 1 -0.000036982 -0.000024512 -0.000095195 17 1 -0.000172168 0.000069043 -0.000379045 18 1 -0.000019956 -0.000108288 -0.000060207 19 6 -0.000640261 0.000546449 -0.000508896 20 1 -0.000633222 0.000329372 -0.000430269 21 1 0.000160821 0.000016859 -0.000071635 22 1 -0.000015429 0.000004153 -0.000064193 23 6 0.000694666 0.000537758 0.000015596 24 1 0.001582735 0.000264105 -0.000198359 25 6 -0.000020568 -0.000609225 -0.000217871 26 1 0.000191266 -0.000341113 0.000153817 27 1 -0.000112944 0.000021223 0.000082216 28 1 0.000121294 0.000037082 -0.000185667 29 6 0.000528807 0.000134742 -0.000202769 30 1 0.000022106 -0.000156159 -0.000290005 31 1 0.000115124 -0.000255450 0.000050965 32 1 0.000036698 -0.000040948 0.000074410 33 6 0.001182396 0.001937219 -0.001915030 34 6 0.000139853 0.000585361 0.000422606 35 6 -0.006944810 -0.002739378 0.002136696 36 1 0.000785590 -0.000064105 0.000237892 37 6 -0.018236679 -0.000584349 0.007436521 38 1 0.000600642 0.000547975 -0.000222005 39 6 -0.013267628 0.000107927 0.008561110 40 1 -0.000188413 0.000348334 -0.000844820 41 6 0.000226403 -0.003475436 -0.000616221 42 6 -0.000688378 0.000107129 -0.000994341 43 1 -0.000529028 0.000383781 0.001090843 44 6 -0.000456180 -0.000114902 0.000326356 45 1 -0.000477082 0.000213863 -0.000043114 46 1 0.000279066 -0.000119745 -0.000060572 47 1 -0.000377438 0.000149467 0.000828127 48 6 -0.008124151 0.005960090 -0.000903644 49 1 -0.019877801 0.007891399 -0.004514429 50 1 -0.001000547 -0.000268003 -0.000272795 51 1 0.000283091 -0.000432187 0.000093401 52 6 0.000399457 0.000422245 0.000862818 53 1 -0.000578387 -0.000443714 0.000253805 54 6 0.000057038 -0.000730372 -0.001061447 55 1 -0.000047456 0.000073566 0.000145725 56 1 -0.000038921 0.000080228 -0.000191689 57 1 0.000394149 -0.000405057 0.000844992 58 6 0.000141198 -0.000319685 0.000026861 59 1 -0.000841911 0.000352293 0.000033457 60 1 0.000055287 -0.000014607 -0.000178641 61 1 -0.000102579 0.000024483 0.000168053 62 6 0.001072093 -0.000287208 -0.000838519 63 6 0.000040167 -0.000063707 -0.000576723 64 6 -0.000218608 -0.000553547 0.000376455 65 1 -0.000108300 0.000086426 0.000292710 66 6 -0.000238911 0.000322714 0.000016629 67 1 0.000074255 0.000078641 -0.000067030 68 6 0.000092651 0.000163824 0.000008557 69 1 0.000118399 -0.000131910 0.000076520 70 6 0.000106304 -0.000105439 -0.000671842 71 6 0.001657782 -0.001048740 -0.000148981 72 1 0.001726274 -0.001983256 -0.000499297 73 6 0.010832790 0.001153434 -0.009847614 74 1 0.002816540 0.000516940 -0.000884501 75 1 0.020505703 0.003334916 -0.004078785 76 1 0.000347286 0.000062356 -0.002267562 77 6 0.008411644 -0.007457496 0.001070439 78 1 -0.000172949 -0.001101886 -0.001059826 79 1 0.020483302 -0.007814431 0.005164464 80 1 0.001283936 -0.000261736 0.000377901 81 6 -0.000654393 -0.000318469 -0.000057167 82 1 -0.001006263 0.000593899 0.000159366 83 6 -0.001250061 -0.000279289 -0.001511760 84 6 0.000571231 -0.001870550 0.001484576 85 6 0.000609878 0.001971804 0.000511087 86 1 -0.000216202 0.000126251 0.000026443 87 6 0.000036668 -0.001168786 -0.000832093 88 1 -0.000037622 0.000090791 -0.000062573 89 6 0.000807200 -0.000360438 0.000855535 90 1 -0.000162751 -0.000107651 0.000266408 91 6 -0.000364994 0.000043627 -0.000293287 92 6 -0.000710813 -0.000228477 0.000036780 93 1 0.000360577 0.000251366 -0.000149677 94 6 0.000221480 0.000063330 -0.000112330 95 1 0.000209809 -0.000254102 -0.000100945 96 1 0.000002739 -0.000054563 0.000204478 97 1 -0.000134233 -0.000177382 0.000079247 98 6 0.000018916 -0.000249272 0.000215221 99 1 -0.000285867 0.000125113 -0.000009907 100 1 -0.000040703 0.000013082 0.000091021 101 1 -0.000112664 0.000091075 0.000368399 102 6 0.000483735 -0.000269537 0.000390904 103 1 0.000670268 0.000123468 0.000311098 104 6 -0.000177488 -0.000019059 -0.000128679 105 1 0.000283195 0.000138704 -0.000227335 106 1 0.000060351 0.000018612 0.000100029 107 1 -0.000199286 -0.000016323 -0.000267402 108 6 -0.000223876 0.000543917 -0.000001586 109 1 0.000180592 -0.000373693 -0.000434079 110 1 0.000046589 0.000063124 0.000017613 111 1 0.000011299 -0.000074714 0.000110468 112 6 0.000096144 0.000171733 0.000177901 113 1 0.000098407 0.000159681 -0.000082110 114 1 -0.000186588 0.000309554 -0.000285421 115 1 -0.000010418 0.000113408 0.000074115 116 6 0.000022492 -0.000126846 -0.000025727 117 1 -0.000058965 -0.000004442 -0.000075458 118 1 -0.000030829 0.000013243 0.000064349 119 1 -0.000019410 0.000020970 -0.000067283 ------------------------------------------------------------------- Cartesian Forces: Max 0.020505703 RMS 0.002776684 Leave Link 716 at Fri Oct 6 22:00:47 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.256314596 RMS 0.027596145 Search for a local minimum. Step number 11 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27596D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 8 7 9 11 10 DE= 3.71D-02 DEPred=-3.18D-03 R=-1.17D+01 Trust test=-1.17D+01 RLast= 6.05D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69881. Iteration 1 RMS(Cart)= 0.27167099 RMS(Int)= 0.00498639 Iteration 2 RMS(Cart)= 0.04839134 RMS(Int)= 0.00012951 Iteration 3 RMS(Cart)= 0.00063796 RMS(Int)= 0.00000989 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000989 ITry= 1 IFail=0 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76132 0.05422 -0.00033 0.00000 -0.00033 4.76099 R2 3.77532 0.00224 -0.00115 0.00000 -0.00115 3.77416 R3 3.79879 -0.01586 -0.01343 0.00000 -0.01343 3.78535 R4 4.73916 0.04098 0.00285 0.00000 0.00285 4.74202 R5 3.76609 0.06097 0.00535 0.00000 0.00535 3.77144 R6 3.79309 -0.00156 -0.00686 0.00000 -0.00686 3.78623 R7 2.67898 0.00456 0.00030 0.00000 0.00029 2.67928 R8 2.69543 -0.00362 -0.00334 0.00000 -0.00335 2.69209 R9 2.65163 0.00083 0.00099 0.00000 0.00100 2.65263 R10 2.88299 -0.00029 0.00046 0.00000 0.00046 2.88345 R11 2.05649 0.00005 -0.00013 0.00000 -0.00013 2.05636 R12 2.62702 0.00003 0.00003 0.00000 0.00004 2.62706 R13 2.05790 0.00001 0.00009 0.00000 0.00009 2.05799 R14 2.63362 -0.00073 0.00029 0.00000 0.00030 2.63392 R15 2.05412 -0.00017 -0.00062 0.00000 -0.00062 2.05350 R16 2.64808 -0.00026 0.00043 0.00000 0.00043 2.64851 R17 2.88780 -0.00010 0.00171 0.00000 0.00171 2.88951 R18 2.07068 -0.00044 -0.00038 0.00000 -0.00038 2.07029 R19 2.91266 -0.00025 0.00147 0.00000 0.00147 2.91413 R20 2.91213 0.00064 0.00035 0.00000 0.00035 2.91247 R21 2.07512 0.00007 -0.00033 0.00000 -0.00033 2.07479 R22 2.07566 -0.00004 0.00008 0.00000 0.00008 2.07574 R23 2.07428 -0.00007 0.00034 0.00000 0.00034 2.07462 R24 2.07587 -0.00038 0.00023 0.00000 0.00023 2.07610 R25 2.07531 0.00016 0.00032 0.00000 0.00032 2.07563 R26 2.07672 0.00005 -0.00027 0.00000 -0.00027 2.07645 R27 2.06415 0.00127 0.00082 0.00000 0.00082 2.06497 R28 2.90756 0.00051 0.00075 0.00000 0.00075 2.90831 R29 2.92118 -0.00049 -0.00047 0.00000 -0.00047 2.92072 R30 2.07601 -0.00026 -0.00043 0.00000 -0.00043 2.07559 R31 2.07420 0.00001 -0.00003 0.00000 -0.00003 2.07418 R32 2.07352 0.00016 -0.00001 0.00000 -0.00001 2.07351 R33 2.07450 -0.00013 0.00025 0.00000 0.00025 2.07475 R34 2.07638 0.00022 0.00013 0.00000 0.00013 2.07652 R35 2.07668 -0.00004 -0.00005 0.00000 -0.00005 2.07663 R36 2.68170 0.00053 -0.00577 0.00000 -0.00577 2.67593 R37 2.68435 -0.00377 -0.00741 0.00000 -0.00741 2.67694 R38 2.64622 -0.00113 0.00055 0.00000 0.00056 2.64678 R39 2.88291 0.02102 -0.00083 0.00000 -0.00083 2.88208 R40 2.05853 -0.00042 0.00039 0.00000 0.00039 2.05892 R41 2.63570 0.00287 -0.00152 0.00000 -0.00152 2.63418 R42 2.05757 -0.00045 -0.00027 0.00000 -0.00027 2.05730 R43 2.63207 0.00546 0.00109 0.00000 0.00109 2.63316 R44 2.05645 -0.00086 -0.00001 0.00000 -0.00001 2.05644 R45 2.64958 -0.00255 0.00036 0.00000 0.00035 2.64993 R46 2.88717 0.00021 0.00024 0.00000 0.00024 2.88742 R47 2.06190 0.00066 0.00002 0.00000 0.00002 2.06192 R48 2.90853 0.00063 -0.00013 0.00000 -0.00013 2.90840 R49 2.91773 -0.01495 -0.00081 0.00000 -0.00081 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-1.07831 D255 3.13500 -0.00008 0.00098 0.00000 0.00098 3.13599 D256 -0.03236 0.00005 -0.00209 0.00000 -0.00209 -0.03444 D257 -0.02444 -0.00007 -0.00163 0.00000 -0.00163 -0.02607 D258 3.09138 0.00006 -0.00470 0.00000 -0.00470 3.08669 D259 -3.09878 -0.00028 -0.00024 0.00000 -0.00024 -3.09902 D260 0.04165 -0.00030 -0.00034 0.00000 -0.00034 0.04132 D261 0.01704 -0.00015 -0.00333 0.00000 -0.00333 0.01371 D262 -3.12571 -0.00016 -0.00342 0.00000 -0.00342 -3.12913 D263 0.01722 0.00010 0.00155 0.00000 0.00155 0.01876 D264 -3.11087 -0.00046 -0.00965 0.00000 -0.00965 -3.12052 D265 -3.12553 0.00009 0.00145 0.00000 0.00145 -3.12408 D266 0.02957 -0.00048 -0.00974 0.00000 -0.00974 0.01982 D267 -0.19642 0.00008 -0.03465 0.00000 -0.03465 -0.23107 D268 -2.23717 0.00000 -0.03491 0.00000 -0.03491 -2.27208 D269 1.86179 -0.00028 -0.03591 0.00000 -0.03591 1.82588 D270 2.93109 0.00065 -0.02297 0.00000 -0.02297 2.90812 D271 0.89033 0.00057 -0.02323 0.00000 -0.02323 0.86710 D272 -1.29389 0.00029 -0.02423 0.00000 -0.02423 -1.31812 D273 -1.04615 0.00008 0.00554 0.00000 0.00554 -1.04061 D274 -3.12973 -0.00005 0.00671 0.00000 0.00671 -3.12302 D275 1.06111 0.00022 0.00700 0.00000 0.00699 1.06810 D276 -3.13458 0.00001 0.00316 0.00000 0.00316 -3.13142 D277 1.06502 -0.00012 0.00434 0.00000 0.00434 1.06936 D278 -1.02733 0.00015 0.00462 0.00000 0.00462 -1.02271 D279 1.12102 -0.00015 0.00503 0.00000 0.00503 1.12606 D280 -0.96255 -0.00028 0.00621 0.00000 0.00621 -0.95634 D281 -3.05490 -0.00001 0.00649 0.00000 0.00649 -3.04841 D282 -0.96456 0.00024 0.00357 0.00000 0.00357 -0.96099 D283 -3.05835 0.00018 0.00396 0.00000 0.00396 -3.05440 D284 1.13367 0.00007 0.00482 0.00000 0.00482 1.13849 D285 1.09833 0.00002 -0.00037 0.00000 -0.00037 1.09796 D286 -0.99546 -0.00004 0.00002 0.00000 0.00002 -0.99544 D287 -3.08662 -0.00015 0.00089 0.00000 0.00089 -3.08574 D288 3.12746 -0.00018 0.00174 0.00000 0.00174 3.12921 D289 1.03367 -0.00023 0.00213 0.00000 0.00213 1.03580 D290 -1.05749 -0.00034 0.00299 0.00000 0.00299 -1.05449 D291 -1.17081 0.00031 0.00015 0.00000 0.00015 -1.17066 D292 3.02744 0.00028 0.00088 0.00000 0.00088 3.02832 D293 0.93632 0.00019 0.00148 0.00000 0.00148 0.93780 D294 3.04900 0.00009 -0.00067 0.00000 -0.00067 3.04833 D295 0.96407 0.00006 0.00006 0.00000 0.00006 0.96413 D296 -1.12706 -0.00003 0.00067 0.00000 0.00066 -1.12639 D297 1.01455 0.00001 0.00079 0.00000 0.00079 1.01535 D298 -1.07039 -0.00003 0.00153 0.00000 0.00153 -1.06886 D299 3.12168 -0.00012 0.00213 0.00000 0.00213 3.12380 D300 -1.03330 -0.00010 0.00121 0.00000 0.00121 -1.03208 D301 -3.13461 -0.00008 0.00163 0.00000 0.00163 -3.13298 D302 1.05916 -0.00020 0.00166 0.00000 0.00166 1.06082 D303 1.03344 -0.00008 0.00072 0.00000 0.00072 1.03417 D304 -1.06787 -0.00005 0.00114 0.00000 0.00114 -1.06673 D305 3.12590 -0.00017 0.00118 0.00000 0.00117 3.12707 D306 3.05313 0.00028 -0.00060 0.00000 -0.00060 3.05254 D307 0.95182 0.00031 -0.00018 0.00000 -0.00018 0.95164 D308 -1.13760 0.00019 -0.00015 0.00000 -0.00015 -1.13774 Item Value Threshold Converged? Maximum Force 0.256315 0.000450 NO RMS Force 0.027596 0.000300 NO Maximum Displacement 1.323164 0.001800 NO RMS Displacement 0.311734 0.001200 NO Predicted change in Energy=-3.625652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 22:00:50 2017, MaxMem= 2147483648 cpu: 19.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.94D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.906877 -0.306932 0.662231 2 33 0 -1.760474 0.088187 0.586274 3 32 0 0.086296 -0.251256 -1.078400 4 6 0 3.551581 -1.289100 0.097335 5 6 0 3.455634 -2.473398 -0.676243 6 6 0 4.636207 -3.132108 -1.054065 7 1 0 4.566846 -4.021432 -1.677302 8 6 0 5.883583 -2.676055 -0.643371 9 1 0 6.788290 -3.201002 -0.946596 10 6 0 5.965233 -1.557304 0.183934 11 1 0 6.940342 -1.229328 0.533846 12 6 0 4.819618 -0.852623 0.577987 13 6 0 2.136622 -3.069748 -1.158745 14 1 0 1.310750 -2.587385 -0.624426 15 6 0 2.007073 -4.576257 -0.855937 16 1 0 2.712871 -5.174378 -1.447166 17 1 0 0.990442 -4.912232 -1.101184 18 1 0 2.192939 -4.779421 0.206810 19 6 0 1.933022 -2.786269 -2.659920 20 1 0 1.965839 -1.707638 -2.865953 21 1 0 0.960739 -3.171327 -2.995811 22 1 0 2.724955 -3.269873 -3.248440 23 6 0 4.969435 0.278989 1.595358 24 1 0 4.178355 1.013699 1.426648 25 6 0 6.293540 1.059240 1.514655 26 1 0 7.148081 0.450015 1.838665 27 1 0 6.237505 1.929285 2.181454 28 1 0 6.488384 1.417183 0.495891 29 6 0 4.781925 -0.304952 3.014042 30 1 0 3.806086 -0.798487 3.111873 31 1 0 4.850309 0.488916 3.770717 32 1 0 5.565445 -1.048033 3.217799 33 6 0 2.270240 1.624002 0.272405 34 6 0 2.912755 2.074701 -0.906242 35 6 0 3.108009 3.450987 -1.077805 36 1 0 3.614489 3.800270 -1.977006 37 6 0 2.644960 4.375064 -0.142522 38 1 0 2.807805 5.440533 -0.295748 39 6 0 1.938467 3.923820 0.970508 40 1 0 1.537832 4.645026 1.680140 41 6 0 1.730537 2.555089 1.193534 42 6 0 3.320686 1.162004 -2.058027 43 1 0 3.062448 0.132700 -1.804272 44 6 0 4.834439 1.204577 -2.332691 45 1 0 5.145292 2.216921 -2.627102 46 1 0 5.090292 0.515342 -3.148708 47 1 0 5.402197 0.908717 -1.444509 48 6 0 2.523836 1.512938 -3.332577 49 1 0 1.443605 1.478365 -3.134172 50 1 0 2.756771 0.794747 -4.131208 51 1 0 2.775268 2.519418 -3.694348 52 6 0 0.933564 2.126620 2.424750 53 1 0 0.589924 1.094105 2.270195 54 6 0 -0.340603 2.964312 2.646760 55 1 0 -0.104425 3.997212 2.936283 56 1 0 -0.934996 2.518783 3.455202 57 1 0 -0.955609 2.991952 1.738725 58 6 0 1.829601 2.136319 3.678287 59 1 0 2.693955 1.475742 3.546991 60 1 0 1.265072 1.801265 4.559814 61 1 0 2.200106 3.153426 3.869015 62 6 0 -3.162443 1.397409 0.035378 63 6 0 -2.849216 2.543836 -0.740559 64 6 0 -3.894390 3.382307 -1.154842 65 1 0 -3.662881 4.241596 -1.781673 66 6 0 -5.211102 3.150302 -0.766199 67 1 0 -6.006838 3.816211 -1.096816 68 6 0 -5.493631 2.080767 0.078507 69 1 0 -6.512711 1.921327 0.426553 70 6 0 -4.489718 1.197833 0.501574 71 6 0 -1.434357 2.920961 -1.170053 72 1 0 -0.716473 2.317944 -0.602967 73 6 0 -1.092153 4.391180 -0.856780 74 1 0 -1.693273 5.084305 -1.460188 75 1 0 -0.032237 4.576186 -1.077131 76 1 0 -1.270774 4.617146 0.202083 77 6 0 -1.211503 2.609480 -2.662715 78 1 0 -1.401706 1.549129 -2.877633 79 1 0 -0.176442 2.837225 -2.950634 80 1 0 -1.889968 3.210830 -3.283682 81 6 0 -4.895829 0.114451 1.499335 82 1 0 -4.021549 -0.497070 1.733145 83 6 0 -2.587201 -1.671629 0.102604 84 6 0 -3.239043 -1.898897 -1.135118 85 6 0 -3.820438 -3.152229 -1.366955 86 1 0 -4.331822 -3.325908 -2.312818 87 6 0 -3.736434 -4.178978 -0.428210 88 1 0 -4.200102 -5.143841 -0.626598 89 6 0 -3.024110 -3.969095 0.750272 90 1 0 -2.922106 -4.780788 1.468223 91 6 0 -2.432068 -2.729095 1.031237 92 6 0 -3.260412 -0.895424 -2.284123 93 1 0 -2.751533 0.015065 -1.965030 94 6 0 -4.686505 -0.496959 -2.704265 95 1 0 -5.258027 -1.377968 -3.028725 96 1 0 -4.644470 0.209726 -3.544079 97 1 0 -5.220509 -0.018462 -1.877005 98 6 0 -2.468925 -1.447099 -3.488974 99 1 0 -1.447638 -1.718682 -3.188205 100 1 0 -2.410822 -0.686839 -4.280475 101 1 0 -2.954326 -2.339961 -3.906553 102 6 0 -1.642630 -2.583446 2.331847 103 1 0 -1.058434 -1.654551 2.279561 104 6 0 -0.621048 -3.720455 2.530282 105 1 0 -1.115937 -4.687808 2.689341 106 1 0 -0.001709 -3.512045 3.412916 107 1 0 0.036700 -3.809658 1.656068 108 6 0 -2.586719 -2.468662 3.545635 109 1 0 -3.256291 -1.605029 3.449666 110 1 0 -2.007590 -2.355719 4.472712 111 1 0 -3.206171 -3.372310 3.632271 112 6 0 -5.970672 -0.837022 0.945366 113 1 0 -6.245753 -1.574480 1.711464 114 1 0 -5.601799 -1.374163 0.065850 115 1 0 -6.876814 -0.282901 0.664617 116 6 0 -5.353055 0.755569 2.826820 117 1 0 -4.568512 1.404066 3.238275 118 1 0 -5.585682 -0.027062 3.562191 119 1 0 -6.254942 1.364481 2.678458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752135 0.0436317 0.0377141 Leave Link 202 at Fri Oct 6 22:00:50 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11052.6215452483 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3276417649 Hartrees. Nuclear repulsion after empirical dispersion term = 11052.2939034834 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 22:00:50 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.67D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.7893802983 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1572 1576 1576 1576 1576 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 22:08:16 2017, MaxMem= 2147483648 cpu: 3552.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 22:08:16 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000720 0.003428 0.005888 Ang= 0.79 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.005702 -0.007402 -0.014100 Ang= -1.94 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.01D-01 Max alpha theta= 8.492 degrees. Max beta theta= 6.146 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 Leave Link 401 at Fri Oct 6 22:08:43 2017, MaxMem= 2147483648 cpu: 213.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21645699804 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21645699804 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-03 BMatP= 4.38D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.602 Goal= None Shift= 0.000 Gap= 393.687 Goal= None Shift= 0.000 RMSDP=6.66D-05 MaxDP=7.93D-03 OVMax= 6.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.65D-05 CP: 1.00D+00 E= -8421.21743648260 Delta-E= -0.000979484561 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21743648260 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-04 BMatP= 4.38D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.965D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.964D-01 0.904D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.18D-03 DE=-9.79D-04 OVMax= 6.58D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 9.73D-01 E= -8421.21730062984 Delta-E= 0.000135852766 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21743648260 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-04 BMatP= 3.00D-04 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: 0.788D-02 0.615D+00 0.377D+00 Coeff-En: 0.000D+00 0.684D+00 0.316D+00 Coeff: 0.332D-02 0.655D+00 0.342D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=2.23D-03 DE= 1.36D-04 OVMax= 5.86D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 9.86D-01 4.47D-01 E= -8421.21750945116 Delta-E= -0.000208821322 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21750945116 IErMin= 4 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 3.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-03 0.404D+00 0.230D+00 0.364D+00 Coeff: 0.826D-03 0.404D+00 0.230D+00 0.364D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=6.30D-04 DE=-2.09D-04 OVMax= 2.94D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22002539786 Delta-E= -0.002515946700 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22002539786 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-05 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=6.30D-04 DE=-2.52D-03 OVMax= 9.26D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -8421.22000643699 Delta-E= 0.000018960873 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22002539786 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-05 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D+00 0.384D+00 Coeff: 0.616D+00 0.384D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=3.10D-03 DE= 1.90D-05 OVMax= 1.58D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.52D-06 CP: 1.00D+00 9.09D-01 E= -8421.22000243812 Delta-E= 0.000003998863 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22002539786 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-01 0.484D+00 0.449D+00 Coeff: 0.667D-01 0.484D+00 0.449D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.95D-03 DE= 4.00D-06 OVMax= 1.02D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 9.83D-01 4.17D-01 E= -8421.22003624131 Delta-E= -0.000033803186 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22003624131 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02 0.349D+00 0.353D+00 0.297D+00 Coeff: 0.217D-02 0.349D+00 0.353D+00 0.297D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.26D-04 DE=-3.38D-05 OVMax= 1.79D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 9.78D-01 5.00D-01 5.02D-01 E= -8421.22003982561 Delta-E= -0.000003584297 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22003982561 IErMin= 5 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.186D+00 0.191D+00 0.201D+00 0.426D+00 Coeff: -0.474D-02 0.186D+00 0.191D+00 0.201D+00 0.426D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=6.33D-05 DE=-3.58D-06 OVMax= 2.00D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 9.80D-01 4.92D-01 5.30D-01 7.69D-01 E= -8421.22003995311 Delta-E= -0.000000127500 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22003995311 IErMin= 6 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.643D-01 0.678D-01 0.843D-01 0.296D+00 0.491D+00 Coeff: -0.311D-02 0.643D-01 0.678D-01 0.843D-01 0.296D+00 0.491D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.38D-05 DE=-1.28D-07 OVMax= 4.48D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.82D-01 4.92D-01 5.26D-01 7.84D-01 CP: 7.93D-01 E= -8421.22003997270 Delta-E= -0.000000019598 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22003997270 IErMin= 7 ErrMin= 9.90D-07 ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 7.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.146D-01 0.172D-01 0.254D-01 0.135D+00 0.327D+00 Coeff-Com: 0.482D+00 Coeff: -0.141D-02 0.146D-01 0.172D-01 0.254D-01 0.135D+00 0.327D+00 Coeff: 0.482D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=9.37D-06 DE=-1.96D-08 OVMax= 1.85D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.50D-08 CP: 1.00D+00 9.82D-01 4.93D-01 5.31D-01 7.91D-01 CP: 8.48D-01 8.98D-01 E= -8421.22003997457 Delta-E= -0.000000001863 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22003997457 IErMin= 8 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-03-0.160D-03 0.182D-02 0.457D-02 0.539D-01 0.165D+00 Coeff-Com: 0.364D+00 0.412D+00 Coeff: -0.581D-03-0.160D-03 0.182D-02 0.457D-02 0.539D-01 0.165D+00 Coeff: 0.364D+00 0.412D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.67D-06 DE=-1.86D-09 OVMax= 1.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.82D-01 4.93D-01 5.32D-01 8.00D-01 CP: 8.56D-01 9.64D-01 7.57D-01 E= -8421.22003997495 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22003997495 IErMin= 9 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 3.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-04-0.390D-02-0.288D-02-0.341D-02 0.604D-02 0.391D-01 Coeff-Com: 0.136D+00 0.285D+00 0.544D+00 Coeff: -0.557D-04-0.390D-02-0.288D-02-0.341D-02 0.604D-02 0.391D-01 Coeff: 0.136D+00 0.285D+00 0.544D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.99D-06 DE=-3.82D-10 OVMax= 3.65D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.52D-09 CP: 1.00D+00 9.82D-01 4.94D-01 5.33D-01 8.03D-01 CP: 8.65D-01 9.89D-01 8.41D-01 9.24D-01 E= -8421.22003997522 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22003997522 IErMin=10 ErrMin= 7.66D-08 ErrMax= 7.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-04-0.268D-02-0.227D-02-0.327D-02-0.605D-02-0.476D-02 Coeff-Com: 0.210D-01 0.108D+00 0.354D+00 0.536D+00 Coeff: 0.820D-04-0.268D-02-0.227D-02-0.327D-02-0.605D-02-0.476D-02 Coeff: 0.210D-01 0.108D+00 0.354D+00 0.536D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=1.26D-06 DE=-2.73D-10 OVMax= 3.06D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.25D-09 CP: 1.00D+00 9.82D-01 4.94D-01 5.33D-01 8.04D-01 CP: 8.73D-01 9.98D-01 8.63D-01 1.04D+00 9.80D-01 E= -8421.22003997534 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22003997534 IErMin=11 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 9.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-04-0.107D-02-0.929D-03-0.170D-02-0.642D-02-0.146D-01 Coeff-Com: -0.197D-01 0.795D-02 0.125D+00 0.415D+00 0.497D+00 Coeff: 0.754D-04-0.107D-02-0.929D-03-0.170D-02-0.642D-02-0.146D-01 Coeff: -0.197D-01 0.795D-02 0.125D+00 0.415D+00 0.497D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=4.66D-07 DE=-1.13D-10 OVMax= 1.24D-06 SCF Done: E(UB97D) = -8421.22003998 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 = 0.000000000000E+00 KE= 8.403795669812D+03 PE=-4.211182010589D+04 EE= 1.423451049262D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0072, after 2.0000 Leave Link 502 at Fri Oct 6 22:25:13 2017, MaxMem= 2147483648 cpu: 7850.5 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 22:25:15 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 22:25:15 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 22:27:14 2017, MaxMem= 2147483648 cpu: 934.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 4.39704287D-02 5.12919361D-02-5.70908886D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.001318750 0.001969112 0.001282170 2 33 -0.001807386 0.000838399 -0.000537309 3 32 0.000225634 0.001104327 0.001384456 4 6 -0.000058070 -0.001194801 -0.000430705 5 6 -0.000501278 0.000233068 -0.000299335 6 6 0.000540288 0.000435523 -0.000029362 7 1 0.000104430 0.000175474 0.000019229 8 6 -0.000015409 -0.000202048 0.000115131 9 1 0.000014389 -0.000109913 -0.000042497 10 6 0.000048311 0.000020213 0.000161629 11 1 -0.000120408 -0.000256089 0.000255859 12 6 -0.000291201 -0.000987283 -0.001136041 13 6 0.000100876 0.000403800 0.000178094 14 1 -0.000218977 0.000265089 0.000252112 15 6 -0.000281517 -0.000439573 0.000096816 16 1 -0.000192184 -0.000028982 -0.000094024 17 1 -0.000077225 -0.000046443 -0.000242946 18 1 -0.000067353 -0.000153674 -0.000146695 19 6 -0.000090526 0.000334688 -0.000077201 20 1 -0.000186020 0.000204650 -0.000149578 21 1 0.000112687 -0.000117170 0.000027242 22 1 -0.000082389 0.000025819 -0.000109609 23 6 -0.000196693 0.000888044 0.000258400 24 1 -0.000018270 -0.000011866 0.000322226 25 6 -0.000030500 0.000124060 -0.000200437 26 1 -0.000138611 0.000103448 -0.000117183 27 1 -0.000075339 -0.000050800 -0.000003833 28 1 0.000176541 0.000020428 -0.000055139 29 6 -0.000029340 0.000038208 -0.000101343 30 1 0.000003871 -0.000263283 -0.000211618 31 1 0.000152910 -0.000136312 0.000009886 32 1 0.000063842 0.000026596 0.000236189 33 6 0.000310910 0.002205136 -0.000894036 34 6 -0.000444221 -0.000276485 -0.001523045 35 6 -0.000462313 -0.001031943 -0.000362183 36 1 0.000186020 0.000013428 0.000280331 37 6 -0.000122027 0.000580989 0.000339770 38 1 0.000013704 -0.000158199 0.000093034 39 6 -0.000599907 -0.000025990 0.001172885 40 1 0.000092589 0.000195917 -0.000168409 41 6 0.001289172 -0.002456238 0.000857066 42 6 0.000069700 -0.000047046 -0.000393411 43 1 -0.000630164 0.000121432 0.000437890 44 6 -0.000042644 -0.000309592 -0.000028092 45 1 -0.000251037 0.000241901 0.000041021 46 1 0.000073952 -0.000088121 -0.000169050 47 1 -0.000170078 0.000321260 0.000472268 48 6 0.000472191 0.000017625 -0.000245145 49 1 -0.001554149 0.000597695 -0.000448167 50 1 -0.000075739 -0.000046294 0.000047868 51 1 -0.000091705 0.000016936 0.000227836 52 6 0.000216797 -0.000306827 0.000730117 53 1 -0.000397815 -0.000821564 0.000352495 54 6 -0.000077622 -0.000237483 -0.000714074 55 1 -0.000118224 -0.000115800 -0.000265533 56 1 0.000032393 0.000055121 -0.000155029 57 1 -0.000189111 0.000085157 0.000923055 58 6 0.000303973 -0.000250347 -0.000015374 59 1 -0.000213196 0.000426673 -0.000357761 60 1 -0.000004804 -0.000000905 0.000012366 61 1 0.000029189 0.000021600 0.000098690 62 6 0.000549628 -0.000015177 0.000220213 63 6 0.000591957 -0.000301798 -0.000114490 64 6 -0.000350622 -0.000574650 0.000254771 65 1 -0.000035458 0.000148389 0.000144849 66 6 0.000221094 0.000130223 -0.000037116 67 1 0.000028363 0.000113890 -0.000061711 68 6 0.000003442 0.000580129 -0.000178332 69 1 -0.000010713 -0.000148705 0.000164087 70 6 0.000158360 0.000105111 -0.001353516 71 6 -0.000840328 0.000247579 0.000107967 72 1 0.000143052 -0.000718080 0.000292782 73 6 -0.000275198 -0.000651920 -0.001162419 74 1 0.000334239 0.000177710 -0.000204966 75 1 0.000851252 0.000747432 0.000568669 76 1 -0.000332151 -0.000039515 -0.000410027 77 6 0.000405803 -0.000658220 -0.000203659 78 1 0.000019199 -0.000541323 -0.000039755 79 1 0.001297328 -0.000294987 0.000411917 80 1 0.000262518 -0.000143352 0.000089290 81 6 -0.000528170 -0.000512300 0.000504706 82 1 -0.000180217 0.000228391 0.000360255 83 6 -0.000538050 -0.000666616 -0.001246107 84 6 -0.000015160 -0.000728841 -0.000291033 85 6 0.000515797 0.001002348 -0.000098638 86 1 -0.000144285 0.000112165 0.000085410 87 6 0.000065150 -0.000712400 -0.000423877 88 1 0.000027992 0.000160666 0.000048221 89 6 0.000492500 0.000154277 0.000988697 90 1 0.000013283 -0.000046650 0.000187215 91 6 0.000165777 0.001075319 0.000652308 92 6 0.000276306 0.000188613 -0.000236957 93 1 0.000508611 -0.000354187 -0.000027652 94 6 0.000166717 0.000127975 -0.000135042 95 1 -0.000084494 -0.000221197 -0.000010068 96 1 0.000115113 -0.000126837 0.000053320 97 1 -0.000066908 -0.000043420 0.000409406 98 6 0.000071449 -0.000133827 -0.000095306 99 1 -0.000165078 0.000083485 -0.000161116 100 1 -0.000056556 -0.000004393 0.000018164 101 1 -0.000131457 -0.000019984 0.000268784 102 6 -0.000239237 0.000003646 0.000411426 103 1 0.000546945 0.000133546 -0.000007511 104 6 -0.000233617 -0.000051903 -0.000310291 105 1 0.000114003 -0.000035659 -0.000153626 106 1 0.000006013 -0.000043678 0.000036491 107 1 0.000179472 0.000022886 0.000137386 108 6 -0.000158595 0.000481286 -0.000111706 109 1 0.000092292 -0.000179965 -0.000314127 110 1 0.000011381 0.000036694 0.000109518 111 1 -0.000053738 -0.000015190 0.000012523 112 6 0.000320605 0.000099239 0.000104005 113 1 -0.000076518 0.000065999 -0.000060280 114 1 -0.000127306 -0.000285019 -0.000208347 115 1 0.000088799 0.000232084 0.000141457 116 6 0.000012464 -0.000184141 -0.000121612 117 1 -0.000029857 -0.000006220 0.000047110 118 1 -0.000037602 0.000046329 0.000064114 119 1 0.000024747 0.000013998 -0.000077739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456238 RMS 0.000458263 Leave Link 716 at Fri Oct 6 22:27:14 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012227077 RMS 0.001222484 Search for a local minimum. Step number 12 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12225D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 9 11 10 12 ITU= 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00215 0.00226 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00237 Eigenvalues --- 0.00239 0.00241 0.00249 0.00312 0.00336 Eigenvalues --- 0.00360 0.00373 0.00377 0.00389 0.00403 Eigenvalues --- 0.00413 0.00436 0.00849 0.01001 0.01107 Eigenvalues --- 0.01199 0.01231 0.01263 0.01276 0.01287 Eigenvalues --- 0.01331 0.01348 0.01365 0.01446 0.01583 Eigenvalues --- 0.01675 0.01769 0.01851 0.01957 0.01980 Eigenvalues --- 0.02011 0.02015 0.02109 0.02113 0.02115 Eigenvalues --- 0.02121 0.02124 0.02125 0.02136 0.02136 Eigenvalues --- 0.02153 0.02159 0.02166 0.02171 0.02186 Eigenvalues --- 0.02196 0.02201 0.02205 0.02402 0.03565 Eigenvalues --- 0.03589 0.03617 0.03625 0.03633 0.03706 Eigenvalues --- 0.03744 0.03904 0.04663 0.04786 0.04849 Eigenvalues --- 0.04856 0.04881 0.04884 0.04916 0.04925 Eigenvalues --- 0.05033 0.05293 0.05318 0.05361 0.05363 Eigenvalues --- 0.05388 0.05391 0.05426 0.05441 0.05441 Eigenvalues --- 0.05451 0.05455 0.05457 0.05463 0.05464 Eigenvalues --- 0.05470 0.05472 0.05478 0.05483 0.05522 Eigenvalues --- 0.05531 0.05539 0.05545 0.05545 0.05549 Eigenvalues --- 0.05556 0.05557 0.05562 0.05563 0.05566 Eigenvalues --- 0.05571 0.05581 0.05585 0.05587 0.05594 Eigenvalues --- 0.05596 0.05597 0.05604 0.05615 0.05636 Eigenvalues --- 0.05857 0.07475 0.07508 0.08329 0.08806 Eigenvalues --- 0.11010 0.11879 0.12868 0.13992 0.14318 Eigenvalues --- 0.15411 0.15808 0.15874 0.15906 0.15985 Eigenvalues --- 0.15991 0.15992 0.15993 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16010 0.16024 0.16025 0.16053 Eigenvalues --- 0.16314 0.16415 0.16499 0.16744 0.16818 Eigenvalues --- 0.16873 0.16930 0.16999 0.17256 0.17896 Eigenvalues --- 0.18083 0.18304 0.18344 0.18383 0.18393 Eigenvalues --- 0.18474 0.18504 0.18724 0.19288 0.21895 Eigenvalues --- 0.22061 0.22082 0.22114 0.22974 0.23259 Eigenvalues --- 0.23409 0.23435 0.23519 0.23782 0.24386 Eigenvalues --- 0.24771 0.24821 0.24833 0.24848 0.24905 Eigenvalues --- 0.24920 0.24932 0.24979 0.25015 0.25294 Eigenvalues --- 0.28032 0.28124 0.28168 0.28205 0.28298 Eigenvalues --- 0.28317 0.28328 0.28336 0.28341 0.28348 Eigenvalues --- 0.28399 0.28418 0.28517 0.28525 0.28543 Eigenvalues --- 0.28565 0.28872 0.29252 0.29447 0.29530 Eigenvalues --- 0.29570 0.29613 0.29706 0.29740 0.32079 Eigenvalues --- 0.33747 0.33754 0.33780 0.33785 0.33789 Eigenvalues --- 0.33795 0.33799 0.33800 0.33805 0.33808 Eigenvalues --- 0.33810 0.33811 0.33813 0.33828 0.33840 Eigenvalues --- 0.33841 0.33849 0.33852 0.33861 0.33874 Eigenvalues --- 0.33878 0.33880 0.33890 0.33893 0.33895 Eigenvalues --- 0.33899 0.33906 0.33915 0.33924 0.33928 Eigenvalues --- 0.33932 0.33935 0.33951 0.33957 0.33992 Eigenvalues --- 0.34007 0.34010 0.34028 0.34031 0.34049 Eigenvalues --- 0.34080 0.34085 0.34094 0.34111 0.34141 Eigenvalues --- 0.34156 0.34222 0.34248 0.34286 0.34313 Eigenvalues --- 0.34341 0.34370 0.34442 0.34682 0.34767 Eigenvalues --- 0.34893 0.34915 0.34916 0.34919 0.34921 Eigenvalues --- 0.34952 0.34982 0.35000 0.35013 0.35065 Eigenvalues --- 0.35095 0.35133 0.35218 0.36736 0.37781 Eigenvalues --- 0.38482 0.39664 0.39678 0.39841 0.40575 Eigenvalues --- 0.41559 0.42650 0.42862 0.43260 0.43588 Eigenvalues --- 0.45125 0.45165 0.45170 0.45267 0.45303 Eigenvalues --- 0.45492 0.45510 0.45557 0.46625 0.46773 Eigenvalues --- 0.46795 0.46985 0.54123 0.81623 0.96471 Eigenvalues --- 1.18625 RFO step: Lambda=-4.42849598D-03 EMin= 1.78214143D-03 Quartic linear search produced a step of -0.19271. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.07741813 RMS(Int)= 0.00044464 Iteration 2 RMS(Cart)= 0.00160609 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001395 ITry= 1 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76099 0.00186 -0.00003 -0.00030 -0.00033 4.76066 R2 3.77416 0.00138 -0.00010 0.00480 0.00470 3.77887 R3 3.78535 0.00127 -0.00112 0.00171 0.00060 3.78595 R4 4.74202 0.00057 0.00024 -0.00621 -0.00597 4.73605 R5 3.77144 0.00336 0.00044 0.00318 0.00363 3.77507 R6 3.78623 0.00066 -0.00057 -0.00144 -0.00201 3.78422 R7 2.67928 0.00150 0.00003 0.00155 0.00158 2.68085 R8 2.69209 0.00051 -0.00028 0.00304 0.00277 2.69485 R9 2.65263 -0.00022 0.00008 -0.00075 -0.00067 2.65196 R10 2.88345 -0.00050 0.00004 -0.00133 -0.00129 2.88216 R11 2.05636 0.00013 -0.00001 0.00024 0.00023 2.05659 R12 2.62706 0.00006 0.00000 -0.00036 -0.00036 2.62669 R13 2.05799 -0.00004 0.00001 -0.00008 -0.00007 2.05791 R14 2.63392 -0.00038 0.00002 -0.00070 -0.00068 2.63324 R15 2.05350 0.00029 -0.00005 0.00055 0.00050 2.05400 R16 2.64851 -0.00044 0.00004 -0.00049 -0.00046 2.64805 R17 2.88951 -0.00046 0.00014 -0.00150 -0.00136 2.88815 R18 2.07029 -0.00013 -0.00003 -0.00001 -0.00004 2.07025 R19 2.91413 -0.00069 0.00012 -0.00139 -0.00127 2.91286 R20 2.91247 0.00018 0.00003 -0.00009 -0.00006 2.91241 R21 2.07479 0.00017 -0.00003 0.00031 0.00028 2.07507 R22 2.07574 -0.00004 0.00001 0.00011 0.00011 2.07586 R23 2.07462 -0.00015 0.00003 -0.00013 -0.00010 2.07452 R24 2.07610 -0.00019 0.00002 -0.00003 -0.00001 2.07609 R25 2.07563 0.00003 0.00003 -0.00007 -0.00004 2.07558 R26 2.07645 0.00013 -0.00002 0.00019 0.00017 2.07662 R27 2.06497 -0.00005 0.00007 -0.00114 -0.00107 2.06390 R28 2.90831 -0.00004 0.00006 -0.00047 -0.00040 2.90791 R29 2.92072 -0.00018 -0.00004 -0.00002 -0.00006 2.92066 R30 2.07559 0.00013 -0.00004 0.00032 0.00028 2.07587 R31 2.07418 0.00003 0.00000 0.00003 0.00002 2.07420 R32 2.07351 0.00003 0.00000 -0.00005 -0.00006 2.07346 R33 2.07475 -0.00017 0.00002 -0.00013 -0.00011 2.07464 R34 2.07652 0.00011 0.00001 -0.00004 -0.00003 2.07649 R35 2.07663 0.00000 0.00000 0.00005 0.00005 2.07668 R36 2.67593 0.00232 -0.00048 0.00167 0.00120 2.67712 R37 2.67694 0.00369 -0.00062 0.00431 0.00369 2.68063 R38 2.64678 0.00089 0.00005 0.00029 0.00034 2.64711 R39 2.88208 0.00122 -0.00007 0.00106 0.00099 2.88308 R40 2.05892 -0.00031 0.00003 -0.00032 -0.00028 2.05864 R41 2.63418 0.00020 -0.00013 0.00063 0.00050 2.63468 R42 2.05730 0.00014 -0.00002 0.00020 0.00018 2.05748 R43 2.63316 -0.00015 0.00009 -0.00071 -0.00062 2.63254 R44 2.05644 -0.00019 0.00000 0.00001 0.00001 2.05645 R45 2.64993 -0.00067 0.00003 -0.00010 -0.00008 2.64985 R46 2.88742 -0.00009 0.00002 -0.00022 -0.00020 2.88722 R47 2.06192 0.00016 0.00000 0.00022 0.00022 2.06214 R48 2.90840 0.00028 -0.00001 0.00009 0.00008 2.90848 R49 2.91692 -0.00046 -0.00007 0.00003 -0.00004 2.91688 R50 2.07711 -0.00021 0.00003 -0.00026 -0.00023 2.07688 R51 2.07560 0.00005 -0.00003 0.00015 0.00012 2.07572 R52 2.06901 0.00053 -0.00005 0.00057 0.00052 2.06953 R53 2.07652 -0.00150 0.00000 -0.00081 -0.00081 2.07571 R54 2.07687 -0.00004 0.00000 -0.00001 0.00000 2.07687 R55 2.07620 -0.00009 0.00003 -0.00011 -0.00008 2.07613 R56 2.07703 -0.00092 0.00009 -0.00085 -0.00076 2.07627 R57 2.91197 -0.00026 0.00003 -0.00032 -0.00028 2.91168 R58 2.91185 -0.00030 0.00012 -0.00147 -0.00135 2.91051 R59 2.07568 0.00006 -0.00001 0.00021 0.00020 2.07588 R60 2.07472 -0.00008 -0.00001 -0.00003 -0.00004 2.07469 R61 2.07313 -0.00085 0.00004 -0.00079 -0.00074 2.07239 R62 2.07070 0.00044 0.00004 -0.00030 -0.00026 2.07045 R63 2.07702 0.00001 -0.00002 0.00006 0.00004 2.07706 R64 2.07712 -0.00001 0.00001 0.00001 0.00002 2.07713 R65 2.68214 0.00321 0.00019 0.00071 0.00091 2.68304 R66 2.68503 0.00014 0.00008 0.00034 0.00043 2.68546 R67 2.65037 0.00051 0.00003 0.00003 0.00006 2.65043 R68 2.88362 -0.00076 -0.00011 -0.00028 -0.00039 2.88323 R69 2.05702 -0.00020 0.00003 -0.00021 -0.00019 2.05683 R70 2.63114 -0.00036 -0.00009 0.00010 0.00000 2.63114 R71 2.05793 -0.00002 0.00000 -0.00004 -0.00003 2.05790 R72 2.63022 -0.00128 -0.00007 -0.00036 -0.00043 2.62979 R73 2.05718 0.00001 0.00000 0.00003 0.00002 2.05720 R74 2.64993 -0.00088 -0.00001 -0.00026 -0.00027 2.64967 R75 2.88712 0.00019 0.00002 -0.00010 -0.00008 2.88704 R76 2.07059 -0.00028 -0.00005 0.00032 0.00027 2.07086 R77 2.91336 -0.00052 0.00005 -0.00074 -0.00069 2.91267 R78 2.91210 -0.00083 0.00002 -0.00069 -0.00067 2.91143 R79 2.07515 0.00023 0.00000 0.00015 0.00015 2.07529 R80 2.07544 -0.00114 0.00004 -0.00082 -0.00077 2.07466 R81 2.07367 -0.00044 0.00002 -0.00045 -0.00042 2.07325 R82 2.07587 -0.00052 0.00002 -0.00014 -0.00012 2.07575 R83 2.07536 -0.00119 0.00002 -0.00071 -0.00069 2.07467 R84 2.07658 0.00020 -0.00002 0.00021 0.00019 2.07678 R85 2.06404 0.00033 -0.00002 -0.00032 -0.00034 2.06370 R86 2.90764 0.00021 0.00002 -0.00005 -0.00003 2.90761 R87 2.91674 -0.00004 -0.00002 0.00011 0.00009 2.91682 R88 2.67815 0.00056 -0.00027 -0.00024 -0.00051 2.67765 R89 2.67559 0.00146 -0.00028 0.00108 0.00080 2.67638 R90 2.64738 0.00096 0.00002 0.00043 0.00044 2.64782 R91 2.88307 0.00034 -0.00006 0.00036 0.00031 2.88338 R92 2.05827 -0.00012 0.00003 -0.00021 -0.00018 2.05809 R93 2.63379 -0.00015 -0.00013 0.00056 0.00043 2.63422 R94 2.05738 0.00015 -0.00002 0.00019 0.00017 2.05755 R95 2.63227 0.00027 0.00004 -0.00005 -0.00002 2.63225 R96 2.05685 0.00009 -0.00001 0.00014 0.00014 2.05699 R97 2.65037 -0.00018 0.00000 0.00036 0.00035 2.65073 R98 2.88826 -0.00035 -0.00006 0.00007 0.00001 2.88828 R99 2.06125 0.00013 -0.00003 0.00062 0.00059 2.06184 R100 2.90860 0.00008 0.00001 -0.00012 -0.00011 2.90850 R101 2.91684 0.00010 -0.00004 0.00016 0.00012 2.91695 R102 2.07705 -0.00022 0.00003 -0.00024 -0.00021 2.07684 R103 2.07565 0.00005 -0.00002 0.00015 0.00013 2.07578 R104 2.06878 0.00030 -0.00006 0.00088 0.00082 2.06960 R105 2.07633 0.00013 -0.00002 0.00025 0.00023 2.07657 R106 2.07685 -0.00002 0.00000 0.00004 0.00004 2.07688 R107 2.07628 -0.00016 0.00003 -0.00019 -0.00016 2.07612 R108 2.07600 -0.00034 0.00001 -0.00002 -0.00001 2.07599 R109 2.91275 -0.00015 0.00004 -0.00019 -0.00016 2.91260 R110 2.91396 -0.00030 0.00003 -0.00046 -0.00043 2.91352 R111 2.07525 -0.00002 0.00002 -0.00005 -0.00003 2.07521 R112 2.07531 0.00004 -0.00002 0.00012 0.00011 2.07542 R113 2.07426 -0.00022 0.00005 -0.00020 -0.00014 2.07412 R114 2.07302 0.00021 0.00000 0.00006 0.00006 2.07308 R115 2.07665 0.00008 -0.00002 0.00013 0.00010 2.07676 R116 2.07681 -0.00004 0.00001 0.00000 0.00001 2.07682 R117 2.07562 -0.00001 0.00000 -0.00004 -0.00003 2.07559 R118 2.06848 0.00009 -0.00002 0.00003 0.00000 2.06848 R119 2.07609 -0.00004 0.00001 -0.00009 -0.00009 2.07600 R120 2.07470 0.00004 -0.00001 0.00007 0.00006 2.07476 R121 2.07646 0.00007 0.00000 0.00007 0.00007 2.07653 R122 2.07542 0.00003 0.00001 0.00001 0.00002 2.07544 A1 1.99384 0.00197 0.00007 0.00748 0.00759 2.00143 A2 1.54612 0.00471 -0.00234 0.02244 0.02010 1.56622 A3 1.84380 -0.00844 0.00027 -0.00871 -0.00851 1.83529 A4 2.00712 0.00920 -0.00004 0.01553 0.01554 2.02266 A5 1.59552 0.00061 -0.00301 0.02561 0.02260 1.61811 A6 1.79230 -0.00698 0.00019 -0.01031 -0.01026 1.78204 A7 1.64735 -0.00235 -0.00067 -0.00095 -0.00162 1.64573 A8 2.10525 0.00319 0.00087 -0.00209 -0.00124 2.10401 A9 2.07934 -0.00200 -0.00116 0.00628 0.00510 2.08443 A10 2.09468 -0.00118 0.00011 -0.00303 -0.00293 2.09175 A11 2.07364 0.00018 -0.00016 0.00185 0.00170 2.07534 A12 2.16216 0.00217 0.00020 0.00215 0.00235 2.16450 A13 2.04712 -0.00235 -0.00004 -0.00394 -0.00398 2.04313 A14 2.07608 -0.00023 0.00002 -0.00060 -0.00059 2.07550 A15 2.11903 0.00023 0.00007 0.00001 0.00007 2.11911 A16 2.08805 0.00000 -0.00009 0.00060 0.00051 2.08856 A17 2.10020 0.00007 -0.00002 0.00043 0.00042 2.10061 A18 2.08430 -0.00004 0.00000 -0.00058 -0.00058 2.08372 A19 2.09844 -0.00004 0.00002 0.00010 0.00012 2.09856 A20 2.07825 0.00026 -0.00008 0.00077 0.00069 2.07894 A21 2.12066 0.00000 -0.00010 0.00111 0.00101 2.12167 A22 2.08426 -0.00025 0.00018 -0.00189 -0.00171 2.08255 A23 2.06993 0.00081 0.00010 0.00038 0.00048 2.07041 A24 2.13939 0.00039 -0.00081 0.00723 0.00640 2.14580 A25 2.07041 -0.00121 0.00079 -0.00846 -0.00768 2.06273 A26 1.90218 0.00005 0.00009 0.00032 0.00041 1.90258 A27 1.97397 -0.00059 0.00011 -0.00230 -0.00219 1.97178 A28 1.92870 0.00047 -0.00013 0.00056 0.00043 1.92913 A29 1.84526 0.00025 -0.00018 0.00103 0.00084 1.84611 A30 1.86970 0.00018 0.00012 0.00054 0.00066 1.87037 A31 1.93890 -0.00032 0.00000 0.00002 0.00002 1.93892 A32 1.95245 -0.00015 0.00002 -0.00037 -0.00035 1.95210 A33 1.90998 -0.00004 0.00003 0.00042 0.00045 1.91043 A34 1.93548 -0.00013 0.00005 -0.00066 -0.00061 1.93486 A35 1.88400 0.00005 -0.00003 -0.00004 -0.00007 1.88394 A36 1.88771 0.00008 0.00000 -0.00010 -0.00010 1.88761 A37 1.89254 0.00020 -0.00007 0.00080 0.00073 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-0.00012 -0.00081 0.00694 0.00613 0.02595 D267 -0.23107 0.00024 -0.00288 0.02555 0.02267 -0.20840 D268 -2.27208 0.00018 -0.00290 0.02599 0.02309 -2.24899 D269 1.82588 0.00010 -0.00298 0.02680 0.02382 1.84970 D270 2.90812 0.00042 -0.00191 0.01800 0.01609 2.92421 D271 0.86710 0.00037 -0.00193 0.01845 0.01652 0.88362 D272 -1.31812 0.00028 -0.00201 0.01925 0.01724 -1.30088 D273 -1.04061 -0.00014 0.00046 -0.00543 -0.00497 -1.04558 D274 -3.12302 -0.00027 0.00056 -0.00669 -0.00613 -3.12915 D275 1.06810 -0.00021 0.00058 -0.00668 -0.00610 1.06200 D276 -3.13142 0.00012 0.00026 -0.00286 -0.00260 -3.13402 D277 1.06936 -0.00001 0.00036 -0.00412 -0.00377 1.06559 D278 -1.02271 0.00005 0.00038 -0.00412 -0.00374 -1.02644 D279 1.12606 0.00004 0.00042 -0.00405 -0.00363 1.12243 D280 -0.95634 -0.00010 0.00052 -0.00531 -0.00479 -0.96114 D281 -3.04841 -0.00004 0.00054 -0.00530 -0.00476 -3.05317 D282 -0.96099 -0.00016 0.00030 -0.00331 -0.00302 -0.96401 D283 -3.05440 -0.00021 0.00033 -0.00329 -0.00296 -3.05735 D284 1.13849 -0.00026 0.00040 -0.00443 -0.00403 1.13447 D285 1.09796 0.00016 -0.00003 -0.00145 -0.00148 1.09649 D286 -0.99544 0.00011 0.00000 -0.00142 -0.00142 -0.99686 D287 -3.08574 0.00006 0.00007 -0.00256 -0.00249 -3.08822 D288 3.12921 0.00004 0.00014 -0.00305 -0.00290 3.12631 D289 1.03580 -0.00001 0.00018 -0.00302 -0.00284 1.03296 D290 -1.05449 -0.00006 0.00025 -0.00416 -0.00391 -1.05840 D291 -1.17066 0.00015 0.00001 0.00044 0.00045 -1.17021 D292 3.02832 0.00010 0.00007 -0.00024 -0.00017 3.02815 D293 0.93780 0.00005 0.00012 -0.00081 -0.00069 0.93711 D294 3.04833 0.00012 -0.00006 0.00157 0.00151 3.04985 D295 0.96413 0.00007 0.00001 0.00089 0.00089 0.96502 D296 -1.12639 0.00002 0.00006 0.00032 0.00038 -1.12602 D297 1.01535 -0.00006 0.00007 -0.00028 -0.00022 1.01513 D298 -1.06886 -0.00011 0.00013 -0.00096 -0.00084 -1.06970 D299 3.12380 -0.00017 0.00018 -0.00153 -0.00135 3.12245 D300 -1.03208 0.00005 0.00010 -0.00091 -0.00081 -1.03289 D301 -3.13298 0.00003 0.00014 -0.00128 -0.00115 -3.13413 D302 1.06082 -0.00003 0.00014 -0.00127 -0.00113 1.05969 D303 1.03417 -0.00007 0.00006 -0.00039 -0.00033 1.03384 D304 -1.06673 -0.00009 0.00009 -0.00076 -0.00067 -1.06740 D305 3.12707 -0.00015 0.00010 -0.00075 -0.00065 3.12642 D306 3.05254 0.00017 -0.00005 0.00152 0.00147 3.05401 D307 0.95164 0.00015 -0.00001 0.00115 0.00114 0.95278 D308 -1.13774 0.00009 -0.00001 0.00116 0.00115 -1.13659 Item Value Threshold Converged? Maximum Force 0.012227 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.326007 0.001800 NO RMS Displacement 0.077537 0.001200 NO Predicted change in Energy=-1.106917D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 22:27:24 2017, MaxMem= 2147483648 cpu: 73.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.35D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.906501 -0.311073 0.651678 2 33 0 -1.757107 0.066412 0.559838 3 32 0 0.092581 -0.276118 -1.096183 4 6 0 3.568935 -1.281561 0.110172 5 6 0 3.491945 -2.464207 -0.669559 6 6 0 4.681180 -3.107011 -1.046292 7 1 0 4.623722 -3.994913 -1.672975 8 6 0 5.921643 -2.637537 -0.630470 9 1 0 6.833731 -3.149465 -0.933699 10 6 0 5.986493 -1.523535 0.204093 11 1 0 6.955929 -1.186511 0.561905 12 6 0 4.831893 -0.834527 0.598776 13 6 0 2.185214 -3.080287 -1.158489 14 1 0 1.349517 -2.615211 -0.624165 15 6 0 2.083824 -4.589617 -0.862485 16 1 0 2.804303 -5.171115 -1.452863 17 1 0 1.075254 -4.944922 -1.113960 18 1 0 2.269366 -4.792869 0.200247 19 6 0 1.981052 -2.794456 -2.659110 20 1 0 1.997879 -1.714705 -2.861139 21 1 0 1.015520 -3.192647 -2.999061 22 1 0 2.781859 -3.263329 -3.247706 23 6 0 4.975184 0.280855 1.633779 24 1 0 4.179505 1.013436 1.481963 25 6 0 6.293766 1.070468 1.557957 26 1 0 7.154833 0.460399 1.863062 27 1 0 6.237997 1.928086 2.240708 28 1 0 6.477181 1.448044 0.544203 29 6 0 4.797706 -0.327241 3.043544 30 1 0 3.824772 -0.827267 3.136585 31 1 0 4.863906 0.454968 3.812434 32 1 0 5.585747 -1.069279 3.233341 33 6 0 2.285092 1.621650 0.284229 34 6 0 2.961031 2.069367 -0.877503 35 6 0 3.175225 3.444152 -1.039697 36 1 0 3.711941 3.790739 -1.922063 37 6 0 2.696198 4.370628 -0.114495 38 1 0 2.875301 5.434739 -0.259457 39 6 0 1.955714 3.924624 0.977950 40 1 0 1.542356 4.648286 1.677722 41 6 0 1.728188 2.557768 1.192940 42 6 0 3.405838 1.152503 -2.012905 43 1 0 3.149054 0.122427 -1.760303 44 6 0 4.926426 1.202258 -2.245633 45 1 0 5.242302 2.215511 -2.530987 46 1 0 5.207599 0.514606 -3.054713 47 1 0 5.470181 0.907411 -1.341892 48 6 0 2.642338 1.490331 -3.311165 49 1 0 1.557788 1.439624 -3.144725 50 1 0 2.908981 0.774418 -4.101251 51 1 0 2.890126 2.499951 -3.666517 52 6 0 0.890890 2.144265 2.402185 53 1 0 0.538837 1.115597 2.243832 54 6 0 -0.377444 3.000913 2.579763 55 1 0 -0.134830 4.034422 2.862110 56 1 0 -0.999507 2.573320 3.376967 57 1 0 -0.967546 3.024749 1.655710 58 6 0 1.748542 2.149370 3.681459 59 1 0 2.606423 1.475783 3.577862 60 1 0 1.153774 1.826869 4.547680 61 1 0 2.127510 3.162266 3.877936 62 6 0 -3.155797 1.395694 0.042721 63 6 0 -2.857667 2.526157 -0.762896 64 6 0 -3.909858 3.361084 -1.166540 65 1 0 -3.690910 4.205812 -1.817057 66 6 0 -5.217557 3.142948 -0.741160 67 1 0 -6.018769 3.805324 -1.065536 68 6 0 -5.482524 2.092879 0.132776 69 1 0 -6.492264 1.947146 0.512637 70 6 0 -4.471657 1.214282 0.547769 71 6 0 -1.455504 2.888456 -1.243060 72 1 0 -0.720029 2.308591 -0.674095 73 6 0 -1.108914 4.369979 -0.996841 74 1 0 -1.724593 5.038031 -1.613838 75 1 0 -0.054638 4.545544 -1.247807 76 1 0 -1.263225 4.638036 0.055774 77 6 0 -1.278160 2.525494 -2.729817 78 1 0 -1.468629 1.457321 -2.900988 79 1 0 -0.254978 2.748933 -3.059186 80 1 0 -1.980570 3.101052 -3.348779 81 6 0 -4.855667 0.160480 1.585110 82 1 0 -3.979777 -0.451267 1.811347 83 6 0 -2.632634 -1.670732 0.084567 84 6 0 -3.308106 -1.870562 -1.144885 85 6 0 -3.922805 -3.107753 -1.378926 86 1 0 -4.455105 -3.260070 -2.316788 87 6 0 -3.848963 -4.144648 -0.450195 88 1 0 -4.339873 -5.095933 -0.649114 89 6 0 -3.115056 -3.962849 0.719667 90 1 0 -3.021883 -4.783149 1.429097 91 6 0 -2.489017 -2.739833 1.002308 92 6 0 -3.337981 -0.847151 -2.276193 93 1 0 -2.821004 0.055855 -1.947917 94 6 0 -4.767795 -0.432014 -2.666260 95 1 0 -5.349622 -1.302060 -3.001426 96 1 0 -4.735420 0.293673 -3.490238 97 1 0 -5.285513 0.029928 -1.818906 98 6 0 -2.565529 -1.382080 -3.500868 99 1 0 -1.541070 -1.661908 -3.218563 100 1 0 -2.515329 -0.609823 -4.281244 101 1 0 -3.059771 -2.266935 -3.924850 102 6 0 -1.670603 -2.629219 2.288388 103 1 0 -1.078446 -1.705040 2.242644 104 6 0 -0.657281 -3.780936 2.437605 105 1 0 -1.159736 -4.746146 2.585447 106 1 0 -0.015442 -3.599731 3.310182 107 1 0 -0.021372 -3.856685 1.546227 108 6 0 -2.586556 -2.532556 3.524810 109 1 0 -3.249432 -1.660683 3.462326 110 1 0 -1.986542 -2.445908 4.441441 111 1 0 -3.213020 -3.431954 3.605062 112 6 0 -5.952213 -0.796689 1.086277 113 1 0 -6.204139 -1.518500 1.874885 114 1 0 -5.613926 -1.351126 0.205198 115 1 0 -6.865328 -0.244587 0.825000 116 6 0 -5.271037 0.840132 2.907224 117 1 0 -4.471040 1.493912 3.278706 118 1 0 -5.487430 0.079039 3.669712 119 1 0 -6.173001 1.451089 2.767926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753422 0.0431754 0.0374057 Leave Link 202 at Fri Oct 6 22:27:25 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11029.3572361602 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3262952778 Hartrees. Nuclear repulsion after empirical dispersion term = 11029.0309408824 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 22:27:26 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.62D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8062668446 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1571 1575 1575 1575 1575 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 22:35:05 2017, MaxMem= 2147483648 cpu: 3644.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 22:35:06 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000208 0.000458 0.001085 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0072 S= 1.0024 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25961109669 Leave Link 401 at Fri Oct 6 22:35:48 2017, MaxMem= 2147483648 cpu: 341.2 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20566004071 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20566004071 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-02 BMatP= 3.10D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.419 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 GapD= 0.419 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.32D-05 MaxDP=1.07D-02 OVMax= 1.89D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.32D-05 CP: 1.00D+00 E= -8421.21795717467 Delta-E= -0.012297133966 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21795717467 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 3.10D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.221D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.220D-01 0.978D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=1.32D-02 DE=-1.23D-02 OVMax= 1.80D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.56D-05 CP: 9.99D-01 9.47D-01 E= -8421.21675299600 Delta-E= 0.001204178669 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21795717467 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-03 BMatP= 6.43D-04 IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 Coeff-Com: -0.127D-02 0.730D+00 0.272D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.401D-03 0.787D+00 0.213D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=8.37D-03 DE= 1.20D-03 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.88D-06 CP: 1.00D+00 9.76D-01 4.49D-01 E= -8421.21810333257 Delta-E= -0.001350336563 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21810333257 IErMin= 4 ErrMin= 8.48D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 6.43D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.414D+00 0.591D-01 0.528D+00 Coeff: -0.157D-02 0.414D+00 0.591D-01 0.528D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=1.81D-03 DE=-1.35D-03 OVMax= 3.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.87D-06 CP: 1.00D+00 9.87D-01 3.07D-01 7.75D-01 E= -8421.21815178631 Delta-E= -0.000048453738 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21815178631 IErMin= 5 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-03 0.224D+00 0.158D-01 0.381D+00 0.380D+00 Coeff: -0.928D-03 0.224D+00 0.158D-01 0.381D+00 0.380D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.99D-04 DE=-4.85D-05 OVMax= 3.74D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22056241661 Delta-E= -0.002410630303 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22056241661 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.99D-04 DE=-2.41D-03 OVMax= 1.11D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -8421.22053605629 Delta-E= 0.000026360318 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22056241661 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 5.20D-05 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.643D+00 0.357D+00 Coeff-En: 0.771D+00 0.229D+00 Coeff: 0.708D+00 0.292D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=2.88D-03 DE= 2.64D-05 OVMax= 1.46D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-06 CP: 1.00D+00 8.93D-01 E= -8421.22056019380 Delta-E= -0.000024137506 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22056241661 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-01 0.376D+00 0.590D+00 Coeff: 0.337D-01 0.376D+00 0.590D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=1.16D-03 DE=-2.41D-05 OVMax= 6.07D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.52D-01 6.13D-01 E= -8421.22057505472 Delta-E= -0.000014860925 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22057505472 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 4.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.248D+00 0.409D+00 0.344D+00 Coeff: -0.110D-02 0.248D+00 0.409D+00 0.344D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=2.63D-04 DE=-1.49D-05 OVMax= 4.67D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 9.53D-01 6.35D-01 6.22D-01 E= -8421.22057593456 Delta-E= -0.000000879838 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22057593456 IErMin= 5 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.125D+00 0.209D+00 0.246D+00 0.425D+00 Coeff: -0.455D-02 0.125D+00 0.209D+00 0.246D+00 0.425D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=4.66D-05 DE=-8.80D-07 OVMax= 1.10D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.55D-01 6.31D-01 6.61D-01 7.34D-01 E= -8421.22057602590 Delta-E= -0.000000091342 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22057602590 IErMin= 6 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.388D-01 0.672D-01 0.103D+00 0.288D+00 0.506D+00 Coeff: -0.238D-02 0.388D-01 0.672D-01 0.103D+00 0.288D+00 0.506D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=2.58D-05 DE=-9.13D-08 OVMax= 3.64D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.06D-08 CP: 1.00D+00 9.55D-01 6.33D-01 6.65D-01 7.33D-01 CP: 8.24D-01 E= -8421.22057603259 Delta-E= -0.000000006687 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22057603259 IErMin= 7 ErrMin= 9.12D-07 ErrMax= 9.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.873D-02 0.170D-01 0.358D-01 0.144D+00 0.381D+00 Coeff-Com: 0.415D+00 Coeff: -0.109D-02 0.873D-02 0.170D-01 0.358D-01 0.144D+00 0.381D+00 Coeff: 0.415D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.59D-05 DE=-6.69D-09 OVMax= 2.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 9.56D-01 6.33D-01 6.61D-01 7.61D-01 CP: 9.28D-01 7.75D-01 E= -8421.22057603689 Delta-E= -0.000000004307 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22057603689 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-03-0.166D-02-0.931D-03 0.527D-02 0.424D-01 0.147D+00 Coeff-Com: 0.259D+00 0.549D+00 Coeff: -0.307D-03-0.166D-02-0.931D-03 0.527D-02 0.424D-01 0.147D+00 Coeff: 0.259D+00 0.549D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=3.22D-06 DE=-4.31D-09 OVMax= 7.14D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.55D-01 6.33D-01 6.66D-01 7.68D-01 CP: 9.32D-01 8.48D-01 8.58D-01 E= -8421.22057603745 Delta-E= -0.000000000553 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22057603745 IErMin= 9 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-04-0.383D-02-0.534D-02-0.511D-02-0.260D-02 0.247D-01 Coeff-Com: 0.103D+00 0.429D+00 0.460D+00 Coeff: 0.358D-04-0.383D-02-0.534D-02-0.511D-02-0.260D-02 0.247D-01 Coeff: 0.103D+00 0.429D+00 0.460D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.12D-06 DE=-5.53D-10 OVMax= 4.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.69D-09 CP: 1.00D+00 9.55D-01 6.33D-01 6.68D-01 7.71D-01 CP: 9.40D-01 8.71D-01 1.01D+00 8.81D-01 E= -8421.22057603719 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22057603745 IErMin=10 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 5.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.217D-02-0.339D-02-0.542D-02-0.161D-01-0.300D-01 Coeff-Com: -0.141D-01 0.109D+00 0.302D+00 0.660D+00 Coeff: 0.135D-03-0.217D-02-0.339D-02-0.542D-02-0.161D-01-0.300D-01 Coeff: -0.141D-01 0.109D+00 0.302D+00 0.660D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=6.24D-07 DE= 2.55D-10 OVMax= 3.00D-06 SCF Done: E(UB97D) = -8421.22057604 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0071 S= 1.0024 = 0.000000000000E+00 KE= 8.403774613491D+03 PE=-4.206525049610D+04 EE= 1.421122436569D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0071, after 2.0000 Leave Link 502 at Fri Oct 6 22:51:36 2017, MaxMem= 2147483648 cpu: 7555.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 22:51:38 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 22:51:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 22:53:34 2017, MaxMem= 2147483648 cpu: 930.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.27891419D-02 5.54220879D-02-4.95057419D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000308697 0.001276386 0.003425302 2 33 -0.000836311 0.000660176 0.001146785 3 32 0.000180605 0.001002337 0.000328480 4 6 -0.000651947 -0.000756455 -0.000590649 5 6 -0.000637522 0.000003368 0.000130980 6 6 0.000203522 0.000287330 -0.000124733 7 1 -0.000044951 -0.000041724 0.000053384 8 6 -0.000201770 -0.000147980 0.000028588 9 1 -0.000007540 -0.000086781 -0.000067461 10 6 -0.000057844 0.000470370 0.000078731 11 1 0.000040728 0.000191896 -0.000082818 12 6 0.000205811 0.000079795 -0.000445065 13 6 0.000519671 -0.000115293 0.000038226 14 1 0.000001678 0.000038752 0.000290680 15 6 -0.000139834 -0.000065801 0.000174729 16 1 0.000017227 0.000005258 -0.000026761 17 1 -0.000140981 -0.000033724 -0.000244600 18 1 -0.000023810 -0.000096256 -0.000129172 19 6 -0.000051547 0.000183322 -0.000191278 20 1 -0.000212060 0.000218100 -0.000123512 21 1 0.000194903 -0.000081442 -0.000033472 22 1 -0.000048686 0.000059976 -0.000029090 23 6 0.000290157 0.000552191 0.000161737 24 1 0.000549766 0.000019309 0.000159071 25 6 -0.000100232 -0.000321811 0.000014174 26 1 0.000015916 -0.000198530 0.000073048 27 1 -0.000097743 0.000007901 0.000024636 28 1 -0.000009599 -0.000094445 0.000173144 29 6 0.000333089 -0.000016966 -0.000093850 30 1 0.000082019 -0.000189441 -0.000260873 31 1 0.000161977 -0.000226066 0.000022152 32 1 0.000072830 -0.000004347 0.000152382 33 6 0.001185673 0.001781017 -0.001215418 34 6 -0.001374381 -0.000191196 -0.000797057 35 6 -0.000202292 -0.001037358 -0.000277908 36 1 0.000225145 0.000033441 0.000139815 37 6 -0.000078685 0.000492074 -0.000100961 38 1 0.000031689 -0.000114512 0.000021752 39 6 -0.000495037 0.000054569 0.000724617 40 1 -0.000200511 0.000085417 -0.000263554 41 6 0.000863050 -0.001797996 0.000023428 42 6 0.000439088 -0.000016306 -0.000682592 43 1 -0.000331466 -0.000477378 0.000177287 44 6 -0.000150877 -0.000412994 0.000004360 45 1 -0.000227277 0.000176370 0.000011580 46 1 0.000103836 -0.000017044 -0.000053932 47 1 0.000227114 0.000111130 -0.000264287 48 6 0.000250253 -0.000208497 -0.000109300 49 1 -0.000244208 0.000119973 -0.000178826 50 1 -0.000052856 -0.000058046 0.000044398 51 1 -0.000005190 -0.000027399 0.000189058 52 6 0.000047956 0.000395517 0.000272338 53 1 -0.000399070 -0.000396167 0.000158443 54 6 -0.000013526 -0.000058859 -0.000444928 55 1 0.000090795 0.000150088 -0.000081432 56 1 0.000045167 0.000008012 -0.000084954 57 1 0.000012267 -0.000005570 0.000590249 58 6 0.000255639 -0.000381769 0.000136924 59 1 -0.000710703 0.000528928 -0.000195737 60 1 -0.000024657 -0.000000206 -0.000037073 61 1 -0.000018872 0.000046585 0.000120625 62 6 0.000595053 -0.000841558 -0.000123424 63 6 0.001009244 -0.000172980 0.000201328 64 6 -0.000056944 -0.000406100 0.000268435 65 1 0.000149748 0.000170853 0.000183359 66 6 0.000162861 0.000057014 -0.000021123 67 1 0.000016044 0.000104338 -0.000083035 68 6 -0.000006930 0.000334202 -0.000044118 69 1 -0.000069132 -0.000131048 0.000064517 70 6 -0.000350701 -0.000190543 -0.000774739 71 6 -0.000732798 0.000394553 -0.000284224 72 1 0.000156281 -0.000294922 0.000284409 73 6 -0.000382983 -0.000488842 -0.000501067 74 1 -0.000132797 0.000021180 -0.000086303 75 1 0.000364220 0.000438063 0.000426115 76 1 -0.000198327 -0.000080509 -0.000182438 77 6 0.000265998 0.000084490 -0.000372101 78 1 -0.000080626 -0.000916841 -0.000216714 79 1 0.000222578 -0.000054411 0.000163377 80 1 0.000159550 -0.000160066 0.000179357 81 6 -0.000102950 -0.000183047 0.000311831 82 1 -0.000675191 0.000294602 0.000023092 83 6 -0.001352403 -0.000685368 -0.001517783 84 6 0.000883652 -0.000908856 0.000108457 85 6 0.000416912 0.001001178 0.000011945 86 1 -0.000157292 0.000105852 -0.000022437 87 6 0.000111147 -0.000743038 -0.000512425 88 1 -0.000033394 0.000129232 -0.000009083 89 6 0.000592963 -0.000141759 0.000902277 90 1 0.000026846 -0.000087574 0.000196091 91 6 -0.000072615 0.000852132 0.000229960 92 6 -0.000240660 0.000136664 -0.000390773 93 1 0.000303108 0.000631740 -0.000351316 94 6 0.000264820 0.000199329 -0.000035326 95 1 -0.000059836 -0.000200545 -0.000043193 96 1 0.000015216 -0.000128686 0.000155778 97 1 -0.000218195 0.000051699 0.000139427 98 6 0.000158010 -0.000154017 0.000156318 99 1 -0.000273105 0.000162053 -0.000104359 100 1 -0.000002023 0.000040826 0.000026869 101 1 -0.000115168 0.000069042 0.000218621 102 6 0.000127546 -0.000327673 0.000180779 103 1 0.000550721 0.000034195 0.000104616 104 6 -0.000313984 -0.000070509 -0.000253000 105 1 0.000127546 -0.000009303 -0.000161770 106 1 0.000004808 -0.000040345 0.000012954 107 1 0.000024620 0.000050271 0.000167267 108 6 -0.000145604 0.000493506 -0.000012522 109 1 0.000061058 -0.000129824 -0.000228706 110 1 0.000014642 0.000036120 0.000048562 111 1 -0.000033626 -0.000037697 0.000057448 112 6 0.000056815 0.000088456 0.000013631 113 1 -0.000042008 0.000110356 -0.000062039 114 1 -0.000089199 0.000040021 -0.000346289 115 1 0.000025578 0.000162608 0.000153745 116 6 -0.000022981 -0.000125476 -0.000090871 117 1 -0.000022478 0.000003550 -0.000008272 118 1 -0.000037247 0.000013363 0.000041319 119 1 -0.000010666 0.000038815 -0.000052244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425302 RMS 0.000413984 Leave Link 716 at Fri Oct 6 22:53:34 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006056309 RMS 0.000671468 Search for a local minimum. Step number 13 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67147D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 11 10 12 13 DE= -5.36D-04 DEPred=-1.11D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 1.64D-01 DXMaxT set to 5.30D-02 ITU= 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00215 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00236 0.00237 Eigenvalues --- 0.00241 0.00248 0.00269 0.00324 0.00343 Eigenvalues --- 0.00361 0.00373 0.00388 0.00403 0.00411 Eigenvalues --- 0.00427 0.00515 0.00815 0.01092 0.01166 Eigenvalues --- 0.01188 0.01238 0.01267 0.01272 0.01285 Eigenvalues --- 0.01333 0.01360 0.01416 0.01569 0.01608 Eigenvalues --- 0.01720 0.01770 0.01899 0.01977 0.01992 Eigenvalues --- 0.02010 0.02106 0.02111 0.02114 0.02117 Eigenvalues --- 0.02121 0.02124 0.02135 0.02136 0.02152 Eigenvalues --- 0.02159 0.02164 0.02171 0.02182 0.02190 Eigenvalues --- 0.02197 0.02202 0.02208 0.03003 0.03591 Eigenvalues --- 0.03602 0.03621 0.03634 0.03667 0.03700 Eigenvalues --- 0.03737 0.04145 0.04673 0.04817 0.04857 Eigenvalues --- 0.04859 0.04871 0.04885 0.04909 0.04916 Eigenvalues --- 0.05098 0.05279 0.05318 0.05345 0.05368 Eigenvalues --- 0.05384 0.05397 0.05412 0.05441 0.05448 Eigenvalues --- 0.05450 0.05458 0.05461 0.05464 0.05466 Eigenvalues --- 0.05473 0.05478 0.05480 0.05485 0.05520 Eigenvalues --- 0.05535 0.05541 0.05543 0.05546 0.05547 Eigenvalues --- 0.05556 0.05559 0.05561 0.05563 0.05568 Eigenvalues --- 0.05574 0.05578 0.05583 0.05586 0.05591 Eigenvalues --- 0.05594 0.05596 0.05604 0.05633 0.05755 Eigenvalues --- 0.05847 0.07309 0.07534 0.08284 0.09043 Eigenvalues --- 0.10645 0.11671 0.13009 0.13975 0.14334 Eigenvalues --- 0.14924 0.15819 0.15895 0.15938 0.15989 Eigenvalues --- 0.15992 0.15993 0.15994 0.15995 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16020 0.16024 0.16045 0.16055 Eigenvalues --- 0.16290 0.16494 0.16553 0.16776 0.16847 Eigenvalues --- 0.16885 0.16965 0.16989 0.17425 0.17866 Eigenvalues --- 0.18170 0.18258 0.18334 0.18352 0.18438 Eigenvalues --- 0.18466 0.18490 0.18944 0.20350 0.21904 Eigenvalues --- 0.22069 0.22087 0.22209 0.22900 0.23201 Eigenvalues --- 0.23413 0.23431 0.23508 0.23802 0.24671 Eigenvalues --- 0.24780 0.24830 0.24849 0.24855 0.24911 Eigenvalues --- 0.24930 0.24945 0.24990 0.25138 0.27775 Eigenvalues --- 0.28015 0.28076 0.28189 0.28229 0.28300 Eigenvalues --- 0.28320 0.28332 0.28334 0.28348 0.28361 Eigenvalues --- 0.28400 0.28420 0.28514 0.28533 0.28551 Eigenvalues --- 0.28679 0.28824 0.29302 0.29512 0.29528 Eigenvalues --- 0.29597 0.29671 0.29714 0.29845 0.31490 Eigenvalues --- 0.33716 0.33747 0.33781 0.33785 0.33788 Eigenvalues --- 0.33794 0.33797 0.33805 0.33808 0.33810 Eigenvalues --- 0.33811 0.33812 0.33819 0.33826 0.33831 Eigenvalues --- 0.33840 0.33843 0.33852 0.33854 0.33874 Eigenvalues --- 0.33876 0.33884 0.33891 0.33893 0.33895 Eigenvalues --- 0.33900 0.33903 0.33915 0.33924 0.33928 Eigenvalues --- 0.33930 0.33932 0.33952 0.33961 0.33989 Eigenvalues --- 0.34009 0.34018 0.34030 0.34038 0.34049 Eigenvalues --- 0.34079 0.34084 0.34092 0.34134 0.34142 Eigenvalues --- 0.34159 0.34215 0.34266 0.34292 0.34313 Eigenvalues --- 0.34350 0.34391 0.34498 0.34681 0.34774 Eigenvalues --- 0.34876 0.34915 0.34918 0.34919 0.34921 Eigenvalues --- 0.34941 0.34987 0.35003 0.35015 0.35064 Eigenvalues --- 0.35099 0.35149 0.35214 0.36545 0.37933 Eigenvalues --- 0.39098 0.39695 0.39753 0.39886 0.40542 Eigenvalues --- 0.41589 0.42663 0.42935 0.43203 0.43517 Eigenvalues --- 0.45134 0.45166 0.45192 0.45267 0.45294 Eigenvalues --- 0.45498 0.45550 0.45572 0.46625 0.46774 Eigenvalues --- 0.46792 0.46980 0.56337 0.81158 0.87035 Eigenvalues --- 1.18571 RFO step: Lambda=-3.32403753D-03 EMin= 1.37709667D-03 Quartic linear search produced a step of -0.14124. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.06989870 RMS(Int)= 0.00038953 Iteration 2 RMS(Cart)= 0.00167337 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001135 ITry= 1 IFail=0 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76066 0.00040 0.00005 -0.00590 -0.00585 4.75481 R2 3.77887 -0.00011 -0.00066 -0.00288 -0.00355 3.77532 R3 3.78595 0.00165 -0.00008 0.00456 0.00448 3.79043 R4 4.73605 -0.00043 0.00084 -0.01435 -0.01351 4.72254 R5 3.77507 0.00132 -0.00051 0.00313 0.00262 3.77769 R6 3.78422 0.00069 0.00028 0.00041 0.00069 3.78491 R7 2.68085 0.00017 -0.00022 -0.00197 -0.00220 2.67866 R8 2.69485 -0.00164 -0.00039 -0.00013 -0.00052 2.69433 R9 2.65196 0.00022 0.00009 -0.00041 -0.00032 2.65164 R10 2.88216 0.00024 0.00018 0.00008 0.00026 2.88242 R11 2.05659 -0.00006 -0.00003 0.00019 0.00016 2.05675 R12 2.62669 0.00052 0.00005 0.00085 0.00090 2.62759 R13 2.05791 0.00000 0.00001 -0.00009 -0.00008 2.05783 R14 2.63324 0.00012 0.00010 0.00060 0.00070 2.63394 R15 2.05400 -0.00014 -0.00007 0.00062 0.00055 2.05456 R16 2.64805 0.00013 0.00006 -0.00014 -0.00007 2.64798 R17 2.88815 0.00061 0.00019 -0.00072 -0.00053 2.88763 R18 2.07025 0.00014 0.00001 0.00111 0.00111 2.07137 R19 2.91286 -0.00020 0.00018 -0.00180 -0.00162 2.91124 R20 2.91241 0.00027 0.00001 0.00065 0.00066 2.91308 R21 2.07507 0.00000 -0.00004 0.00019 0.00015 2.07522 R22 2.07586 -0.00009 -0.00002 -0.00008 -0.00009 2.07577 R23 2.07452 -0.00013 0.00001 -0.00044 -0.00042 2.07409 R24 2.07609 -0.00022 0.00000 -0.00057 -0.00057 2.07552 R25 2.07558 0.00013 0.00001 0.00056 0.00057 2.07615 R26 2.07662 0.00007 -0.00002 0.00021 0.00019 2.07680 R27 2.06390 0.00042 0.00015 -0.00123 -0.00108 2.06282 R28 2.90791 0.00051 0.00006 -0.00062 -0.00056 2.90734 R29 2.92066 -0.00032 0.00001 -0.00031 -0.00031 2.92036 R30 2.07587 -0.00008 -0.00004 0.00033 0.00029 2.07616 R31 2.07420 -0.00001 0.00000 0.00012 0.00012 2.07432 R32 2.07346 -0.00013 0.00001 0.00055 0.00056 2.07402 R33 2.07464 -0.00007 0.00002 -0.00041 -0.00040 2.07425 R34 2.07649 0.00018 0.00000 0.00049 0.00049 2.07698 R35 2.07668 -0.00004 -0.00001 0.00003 0.00003 2.07671 R36 2.67712 0.00299 -0.00017 0.00711 0.00695 2.68407 R37 2.68063 0.00118 -0.00052 0.00428 0.00376 2.68439 R38 2.64711 0.00086 -0.00005 0.00269 0.00265 2.64976 R39 2.88308 0.00022 -0.00014 0.00143 0.00129 2.88436 R40 2.05864 -0.00022 0.00004 -0.00057 -0.00053 2.05810 R41 2.63468 -0.00033 -0.00007 -0.00091 -0.00098 2.63369 R42 2.05748 0.00011 -0.00003 0.00036 0.00034 2.05782 R43 2.63254 -0.00023 0.00009 -0.00037 -0.00029 2.63225 R44 2.05645 -0.00032 0.00000 -0.00037 -0.00038 2.05607 R45 2.64985 -0.00042 0.00001 -0.00120 -0.00119 2.64866 R46 2.88722 0.00008 0.00003 -0.00138 -0.00135 2.88587 R47 2.06214 -0.00045 -0.00003 -0.00115 -0.00119 2.06096 R48 2.90848 0.00013 -0.00001 0.00059 0.00057 2.90905 R49 2.91688 0.00004 0.00001 0.00019 0.00019 2.91708 R50 2.07688 -0.00014 0.00003 -0.00035 -0.00032 2.07657 R51 2.07572 0.00000 -0.00002 -0.00001 -0.00003 2.07569 R52 2.06953 -0.00032 -0.00007 0.00180 0.00173 2.07126 R53 2.07571 -0.00025 0.00011 -0.00153 -0.00142 2.07429 R54 2.07687 -0.00005 0.00000 -0.00013 -0.00013 2.07674 R55 2.07613 -0.00004 0.00001 -0.00002 -0.00001 2.07612 R56 2.07627 -0.00048 0.00011 -0.00191 -0.00180 2.07447 R57 2.91168 0.00008 0.00004 -0.00064 -0.00060 2.91108 R58 2.91051 0.00029 0.00019 -0.00044 -0.00025 2.91026 R59 2.07588 -0.00017 -0.00003 0.00025 0.00022 2.07610 R60 2.07469 -0.00004 0.00001 -0.00024 -0.00024 2.07445 R61 2.07239 -0.00048 0.00010 -0.00194 -0.00184 2.07055 R62 2.07045 0.00090 0.00004 0.00218 0.00221 2.07266 R63 2.07706 -0.00004 -0.00001 -0.00020 -0.00020 2.07686 R64 2.07713 -0.00002 0.00000 0.00010 0.00010 2.07723 R65 2.68304 0.00122 -0.00013 0.00000 -0.00012 2.68292 R66 2.68546 -0.00149 -0.00006 -0.00196 -0.00202 2.68344 R67 2.65043 0.00048 -0.00001 0.00062 0.00061 2.65104 R68 2.88323 0.00091 0.00006 0.00071 0.00076 2.88399 R69 2.05683 -0.00026 0.00003 -0.00039 -0.00037 2.05646 R70 2.63114 0.00028 0.00000 0.00049 0.00048 2.63162 R71 2.05790 -0.00002 0.00000 -0.00002 -0.00002 2.05788 R72 2.62979 -0.00020 0.00006 -0.00014 -0.00008 2.62970 R73 2.05720 -0.00007 0.00000 0.00006 0.00005 2.05726 R74 2.64967 -0.00048 0.00004 -0.00014 -0.00011 2.64956 R75 2.88704 0.00017 0.00001 0.00019 0.00020 2.88724 R76 2.07086 -0.00010 -0.00004 0.00069 0.00065 2.07151 R77 2.91267 0.00009 0.00010 -0.00072 -0.00062 2.91205 R78 2.91143 -0.00005 0.00009 -0.00073 -0.00064 2.91079 R79 2.07529 -0.00005 -0.00002 0.00004 0.00002 2.07531 R80 2.07466 -0.00057 0.00011 -0.00148 -0.00137 2.07329 R81 2.07325 -0.00019 0.00006 -0.00097 -0.00091 2.07234 R82 2.07575 -0.00088 0.00002 -0.00088 -0.00086 2.07489 R83 2.07467 -0.00023 0.00010 -0.00079 -0.00069 2.07397 R84 2.07678 0.00009 -0.00003 0.00029 0.00026 2.07704 R85 2.06370 0.00073 0.00005 0.00055 0.00060 2.06430 R86 2.90761 0.00032 0.00000 0.00016 0.00017 2.90778 R87 2.91682 -0.00009 -0.00001 0.00035 0.00034 2.91716 R88 2.67765 0.00104 0.00007 0.00245 0.00253 2.68017 R89 2.67638 0.00075 -0.00011 0.00043 0.00032 2.67671 R90 2.64782 0.00085 -0.00006 0.00249 0.00243 2.65026 R91 2.88338 -0.00040 -0.00004 0.00028 0.00023 2.88361 R92 2.05809 -0.00004 0.00003 -0.00040 -0.00038 2.05771 R93 2.63422 -0.00052 -0.00006 -0.00102 -0.00108 2.63314 R94 2.05755 0.00011 -0.00002 0.00036 0.00034 2.05789 R95 2.63225 0.00009 0.00000 0.00035 0.00034 2.63260 R96 2.05699 0.00006 -0.00002 0.00003 0.00001 2.05701 R97 2.65073 -0.00041 -0.00005 -0.00044 -0.00049 2.65023 R98 2.88828 -0.00028 0.00000 -0.00151 -0.00152 2.88676 R99 2.06184 -0.00077 -0.00008 -0.00055 -0.00063 2.06120 R100 2.90850 -0.00004 0.00002 -0.00026 -0.00025 2.90825 R101 2.91695 -0.00009 -0.00002 0.00083 0.00081 2.91777 R102 2.07684 -0.00019 0.00003 -0.00029 -0.00026 2.07658 R103 2.07578 -0.00003 -0.00002 0.00004 0.00003 2.07581 R104 2.06960 -0.00002 -0.00012 0.00195 0.00184 2.07144 R105 2.07657 0.00026 -0.00003 0.00059 0.00056 2.07712 R106 2.07688 -0.00005 -0.00001 -0.00005 -0.00006 2.07683 R107 2.07612 -0.00006 0.00002 -0.00016 -0.00014 2.07599 R108 2.07599 -0.00026 0.00000 -0.00077 -0.00077 2.07522 R109 2.91260 0.00005 0.00002 -0.00004 -0.00002 2.91257 R110 2.91352 -0.00016 0.00006 -0.00132 -0.00125 2.91227 R111 2.07521 0.00001 0.00000 -0.00005 -0.00005 2.07517 R112 2.07542 0.00002 -0.00002 0.00005 0.00004 2.07546 R113 2.07412 -0.00016 0.00002 -0.00071 -0.00069 2.07343 R114 2.07308 0.00015 -0.00001 0.00092 0.00091 2.07399 R115 2.07676 0.00003 -0.00001 0.00000 -0.00001 2.07674 R116 2.07682 -0.00005 0.00000 0.00010 0.00010 2.07692 R117 2.07559 0.00002 0.00000 0.00000 0.00000 2.07559 R118 2.06848 0.00033 0.00000 0.00121 0.00121 2.06970 R119 2.07600 -0.00007 0.00001 -0.00016 -0.00015 2.07585 R120 2.07476 0.00001 -0.00001 0.00006 0.00005 2.07482 R121 2.07653 0.00003 -0.00001 0.00020 0.00019 2.07672 R122 2.07544 -0.00002 0.00000 0.00001 0.00001 2.07545 A1 2.00143 0.00152 -0.00107 -0.00393 -0.00498 1.99645 A2 1.56622 -0.00011 -0.00284 0.01164 0.00878 1.57501 A3 1.83529 -0.00247 0.00120 -0.01234 -0.01113 1.82416 A4 2.02266 0.00244 -0.00220 0.00968 0.00752 2.03018 A5 1.61811 0.00038 -0.00319 0.01242 0.00927 1.62738 A6 1.78204 -0.00132 0.00145 -0.01618 -0.01471 1.76733 A7 1.64573 0.00051 0.00023 -0.01306 -0.01283 1.63290 A8 2.10401 0.00395 0.00018 -0.00622 -0.00606 2.09795 A9 2.08443 -0.00462 -0.00072 0.00595 0.00522 2.08966 A10 2.09175 0.00063 0.00041 0.00087 0.00128 2.09304 A11 2.07534 -0.00058 -0.00024 0.00126 0.00102 2.07636 A12 2.16450 0.00068 -0.00033 -0.00497 -0.00530 2.15920 A13 2.04313 -0.00011 0.00056 0.00374 0.00430 2.04744 A14 2.07550 0.00006 0.00008 0.00053 0.00062 2.07611 A15 2.11911 -0.00002 -0.00001 -0.00166 -0.00168 2.11743 A16 2.08856 -0.00004 -0.00007 0.00113 0.00106 2.08962 A17 2.10061 0.00001 -0.00006 0.00006 0.00000 2.10062 A18 2.08372 0.00005 0.00008 0.00033 0.00041 2.08412 A19 2.09856 -0.00006 -0.00002 -0.00040 -0.00042 2.09814 A20 2.07894 0.00006 -0.00010 0.00123 0.00113 2.08007 A21 2.12167 -0.00043 -0.00014 0.00039 0.00025 2.12192 A22 2.08255 0.00037 0.00024 -0.00161 -0.00137 2.08118 A23 2.07041 0.00034 -0.00007 -0.00120 -0.00127 2.06914 A24 2.14580 -0.00339 -0.00090 0.00298 0.00207 2.14786 A25 2.06273 0.00304 0.00108 -0.00256 -0.00149 2.06124 A26 1.90258 -0.00009 -0.00006 -0.00137 -0.00143 1.90116 A27 1.97178 -0.00013 0.00031 -0.00278 -0.00247 1.96932 A28 1.92913 0.00030 -0.00006 0.00244 0.00238 1.93152 A29 1.84611 0.00014 -0.00012 0.00252 0.00240 1.84851 A30 1.87037 0.00022 -0.00009 -0.00038 -0.00047 1.86990 A31 1.93892 -0.00041 0.00000 -0.00038 -0.00038 1.93854 A32 1.95210 -0.00001 0.00005 -0.00050 -0.00045 1.95165 A33 1.91043 -0.00004 -0.00006 0.00025 0.00019 1.91062 A34 1.93486 -0.00006 0.00009 -0.00080 -0.00071 1.93415 A35 1.88394 -0.00006 0.00001 -0.00036 -0.00035 1.88359 A36 1.88761 0.00003 0.00001 0.00001 0.00002 1.88763 A37 1.89327 0.00015 -0.00010 0.00147 0.00136 1.89463 A38 1.93832 0.00018 0.00000 -0.00087 -0.00087 1.93745 A39 1.92899 0.00005 -0.00004 0.00077 0.00073 1.92972 A40 1.92395 -0.00008 -0.00005 0.00072 0.00067 1.92462 A41 1.88900 -0.00008 0.00006 -0.00079 -0.00073 1.88827 A42 1.88566 -0.00010 0.00007 -0.00021 -0.00015 1.88552 A43 1.89668 0.00003 -0.00004 0.00036 0.00032 1.89700 A44 1.90401 -0.00029 -0.00047 0.00302 0.00255 1.90655 A45 2.00585 0.00054 0.00049 -0.00597 -0.00549 2.00035 A46 1.89632 0.00002 -0.00009 0.00406 0.00398 1.90030 A47 1.84755 0.00005 0.00010 -0.00109 -0.00099 1.84655 A48 1.88288 -0.00040 0.00013 -0.00519 -0.00506 1.87782 A49 1.92329 0.00001 -0.00018 0.00489 0.00472 1.92801 A50 1.95305 0.00018 -0.00005 0.00106 0.00101 1.95406 A51 1.90366 0.00002 -0.00010 0.00131 0.00121 1.90487 A52 1.94480 0.00013 0.00023 -0.00360 -0.00337 1.94143 A53 1.87653 -0.00017 -0.00012 0.00089 0.00077 1.87730 A54 1.89304 -0.00008 0.00000 0.00031 0.00031 1.89335 A55 1.89054 -0.00010 0.00003 0.00015 0.00018 1.89072 A56 1.93721 -0.00049 0.00018 -0.00324 -0.00306 1.93415 A57 1.92972 -0.00019 0.00005 -0.00089 -0.00085 1.92887 A58 1.91863 0.00040 -0.00025 0.00321 0.00296 1.92159 A59 1.89474 0.00017 0.00006 -0.00086 -0.00081 1.89393 A60 1.88949 0.00010 -0.00001 0.00099 0.00098 1.89047 A61 1.89296 0.00002 -0.00002 0.00087 0.00085 1.89380 A62 2.14772 0.00305 0.00096 0.00337 0.00428 2.15199 A63 2.03191 -0.00183 -0.00110 0.00011 -0.00105 2.03086 A64 2.09911 -0.00114 0.00014 -0.00203 -0.00191 2.09721 A65 2.06926 -0.00039 -0.00002 -0.00147 -0.00150 2.06776 A66 2.16453 0.00203 0.00000 0.00830 0.00826 2.17279 A67 2.04773 -0.00165 -0.00013 -0.00583 -0.00601 2.04172 A68 2.07300 -0.00011 -0.00007 0.00039 0.00031 2.07331 A69 2.12093 0.00033 0.00002 0.00042 0.00044 2.12138 A70 2.08904 -0.00023 0.00005 -0.00071 -0.00067 2.08837 A71 2.09970 -0.00013 0.00001 -0.00081 -0.00080 2.09891 A72 2.08320 0.00037 -0.00009 0.00247 0.00237 2.08557 A73 2.09989 -0.00023 0.00007 -0.00151 -0.00144 2.09846 A74 2.08664 -0.00018 -0.00006 0.00104 0.00098 2.08763 A75 2.11596 0.00009 -0.00004 -0.00090 -0.00094 2.11502 A76 2.08058 0.00010 0.00010 -0.00014 -0.00004 2.08054 A77 2.07299 0.00077 0.00005 0.00195 0.00200 2.07499 A78 2.14547 -0.00123 -0.00087 0.00186 0.00097 2.14644 A79 2.06472 0.00046 0.00082 -0.00383 -0.00303 2.06168 A80 1.90329 -0.00004 -0.00012 0.00242 0.00229 1.90558 A81 1.96183 0.00030 0.00002 -0.00353 -0.00351 1.95832 A82 1.92858 -0.00010 -0.00011 0.00235 0.00223 1.93081 A83 1.87339 -0.00015 0.00035 -0.00393 -0.00358 1.86982 A84 1.85970 0.00029 -0.00008 0.00218 0.00209 1.86179 A85 1.93311 -0.00030 -0.00005 0.00068 0.00063 1.93373 A86 1.93159 0.00045 -0.00024 0.00273 0.00249 1.93408 A87 1.92201 -0.00021 0.00005 -0.00102 -0.00098 1.92104 A88 1.93591 -0.00016 0.00011 -0.00099 -0.00088 1.93503 A89 1.88847 -0.00011 0.00011 -0.00108 -0.00097 1.88750 A90 1.89629 -0.00005 -0.00004 0.00026 0.00022 1.89651 A91 1.88830 0.00008 0.00002 0.00005 0.00007 1.88837 A92 1.92927 0.00018 0.00006 -0.00021 -0.00015 1.92912 A93 1.91992 -0.00006 -0.00001 -0.00058 -0.00059 1.91933 A94 1.94080 -0.00022 0.00006 -0.00097 -0.00091 1.93989 A95 1.89485 -0.00007 0.00009 -0.00066 -0.00057 1.89428 A96 1.89033 0.00005 -0.00013 0.00172 0.00159 1.89192 A97 1.88744 0.00012 -0.00008 0.00076 0.00068 1.88812 A98 1.89117 0.00003 -0.00026 0.00179 0.00153 1.89270 A99 1.97345 0.00040 0.00047 -0.00186 -0.00138 1.97207 A100 1.92979 -0.00057 -0.00013 -0.00210 -0.00224 1.92755 A101 1.84770 -0.00006 -0.00014 0.00178 0.00164 1.84934 A102 1.87679 -0.00014 0.00013 -0.00264 -0.00251 1.87428 A103 1.93994 0.00034 -0.00009 0.00311 0.00302 1.94296 A104 1.95077 0.00006 0.00007 -0.00015 -0.00008 1.95070 A105 1.91087 -0.00005 -0.00006 -0.00023 -0.00029 1.91058 A106 1.93683 0.00039 0.00001 0.00039 0.00040 1.93723 A107 1.88066 -0.00002 -0.00015 0.00160 0.00145 1.88211 A108 1.89122 -0.00016 0.00001 -0.00002 -0.00001 1.89121 A109 1.89170 -0.00024 0.00012 -0.00160 -0.00148 1.89022 A110 1.93418 -0.00021 0.00030 -0.00213 -0.00183 1.93235 A111 1.93082 -0.00001 -0.00006 -0.00032 -0.00038 1.93043 A112 1.92145 0.00022 -0.00008 0.00137 0.00129 1.92275 A113 1.89424 0.00005 -0.00005 0.00028 0.00023 1.89447 A114 1.88965 0.00003 -0.00011 0.00092 0.00081 1.89046 A115 1.89239 -0.00007 -0.00001 -0.00006 -0.00007 1.89232 A116 2.12901 0.00606 -0.00065 0.00848 0.00776 2.13677 A117 2.06164 -0.00598 0.00034 -0.00710 -0.00683 2.05482 A118 2.09178 -0.00009 0.00020 -0.00057 -0.00040 2.09138 A119 2.07117 -0.00085 0.00003 -0.00043 -0.00040 2.07077 A120 2.16592 0.00156 -0.00042 0.00145 0.00102 2.16693 A121 2.04599 -0.00071 0.00041 -0.00112 -0.00073 2.04526 A122 2.07499 -0.00005 0.00007 -0.00009 -0.00003 2.07496 A123 2.12164 0.00039 -0.00012 0.00076 0.00064 2.12228 A124 2.08647 -0.00033 0.00005 -0.00060 -0.00056 2.08591 A125 2.09985 0.00005 -0.00006 0.00057 0.00052 2.10036 A126 2.08163 -0.00005 0.00008 -0.00072 -0.00065 2.08098 A127 2.10126 0.00000 -0.00002 0.00018 0.00017 2.10143 A128 2.09064 0.00020 -0.00002 0.00034 0.00032 2.09096 A129 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-0.00205 -0.00198 1.04552 D160 -1.05439 -0.00009 -0.00002 -0.00079 -0.00081 -1.05519 D161 3.13751 -0.00013 0.00008 -0.00139 -0.00131 3.13621 D162 3.06237 -0.00014 -0.00007 0.00022 0.00014 3.06252 D163 0.96049 -0.00006 -0.00016 0.00148 0.00132 0.96180 D164 -1.13079 -0.00010 -0.00007 0.00088 0.00081 -1.12998 D165 3.06031 0.00072 0.00287 -0.01997 -0.01717 3.04314 D166 -0.06468 0.00049 0.00207 -0.01244 -0.01043 -0.07511 D167 -0.12392 0.00018 0.00037 0.00226 0.00264 -0.12128 D168 3.03426 -0.00004 -0.00043 0.00980 0.00938 3.04365 D169 -3.07765 -0.00016 -0.00290 0.02233 0.01936 -3.05828 D170 0.12500 -0.00032 -0.00378 0.02331 0.01947 0.14447 D171 0.10496 0.00007 -0.00047 0.00058 0.00012 0.10508 D172 -2.97558 -0.00009 -0.00135 0.00156 0.00023 -2.97535 D173 -3.09916 -0.00013 -0.00033 0.00155 0.00122 -3.09795 D174 0.05687 -0.00027 0.00003 -0.00398 -0.00397 0.05290 D175 0.02698 0.00010 0.00041 -0.00544 -0.00504 0.02194 D176 -3.10018 -0.00004 0.00077 -0.01097 -0.01022 -3.11040 D177 -0.24638 0.00030 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0.00010 0.00060 0.00241 0.00300 -0.06020 D196 -2.13243 0.00035 0.00070 0.00438 0.00507 -2.12736 D197 1.97210 0.00007 0.00060 0.00352 0.00411 1.97621 D198 3.13835 -0.00005 -0.00026 0.00335 0.00310 3.14144 D199 1.06912 0.00020 -0.00016 0.00532 0.00517 1.07429 D200 -1.10954 -0.00008 -0.00026 0.00446 0.00421 -1.10533 D201 -1.16860 -0.00010 0.00048 -0.00258 -0.00209 -1.17069 D202 3.02367 -0.00010 0.00058 -0.00315 -0.00257 3.02110 D203 0.93763 0.00013 0.00038 -0.00117 -0.00079 0.93683 D204 3.03361 -0.00006 0.00091 -0.00607 -0.00516 3.02845 D205 0.94269 -0.00006 0.00101 -0.00664 -0.00563 0.93705 D206 -1.14335 0.00017 0.00081 -0.00466 -0.00386 -1.14721 D207 1.00594 -0.00030 0.00141 -0.01069 -0.00928 0.99666 D208 -1.08498 -0.00030 0.00150 -0.01126 -0.00976 -1.09474 D209 3.11217 -0.00007 0.00130 -0.00928 -0.00798 3.10419 D210 -1.00446 0.00003 0.00089 -0.00517 -0.00427 -1.00874 D211 -3.10008 -0.00013 0.00106 -0.00685 -0.00578 -3.10585 D212 1.08681 0.00009 0.00100 -0.00594 -0.00494 1.08187 D213 1.07344 0.00023 0.00047 -0.00215 -0.00168 1.07177 D214 -1.02217 0.00007 0.00065 -0.00383 -0.00318 -1.02535 D215 -3.11847 0.00029 0.00058 -0.00292 -0.00234 -3.12081 D216 3.08530 -0.00021 0.00028 -0.00020 0.00007 3.08537 D217 0.98969 -0.00037 0.00046 -0.00188 -0.00143 0.98826 D218 -1.10662 -0.00016 0.00039 -0.00097 -0.00059 -1.10721 D219 -3.12164 -0.00022 0.00132 -0.01009 -0.00877 -3.13041 D220 1.07079 -0.00019 0.00133 -0.01044 -0.00911 1.06168 D221 -1.03747 -0.00020 0.00121 -0.00849 -0.00728 -1.04475 D222 1.07088 0.00001 0.00152 -0.00996 -0.00844 1.06244 D223 -1.01988 0.00004 0.00153 -0.01031 -0.00878 -1.02866 D224 -3.12814 0.00003 0.00141 -0.00835 -0.00695 -3.13509 D225 -0.95135 -0.00010 0.00147 -0.01030 -0.00883 -0.96018 D226 -3.04210 -0.00008 0.00148 -0.01066 -0.00917 -3.05128 D227 1.13282 -0.00009 0.00136 -0.00870 -0.00734 1.12548 D228 -0.98185 0.00010 0.00003 -0.00172 -0.00169 -0.98354 D229 -3.08151 0.00011 0.00001 -0.00141 -0.00140 -3.08292 D230 1.11365 0.00010 0.00002 -0.00169 -0.00167 1.11198 D231 1.07973 -0.00003 -0.00015 0.00134 0.00119 1.08092 D232 -1.01993 -0.00003 -0.00017 0.00165 0.00147 -1.01845 D233 -3.10795 -0.00004 -0.00016 0.00137 0.00121 -3.10674 D234 3.10533 -0.00004 -0.00018 0.00185 0.00167 3.10700 D235 1.00567 -0.00003 -0.00020 0.00215 0.00196 1.00763 D236 -1.08235 -0.00005 -0.00019 0.00188 0.00169 -1.08066 D237 -3.11232 0.00063 0.00033 0.00856 0.00889 -3.10343 D238 0.09764 0.00083 0.00250 -0.00913 -0.00666 0.09098 D239 0.09227 -0.00024 0.00008 -0.00585 -0.00578 0.08650 D240 -2.98096 -0.00003 0.00225 -0.02355 -0.02132 -3.00228 D241 3.11518 -0.00082 -0.00032 -0.01024 -0.01057 3.10462 D242 -0.03545 -0.00041 0.00062 -0.00778 -0.00717 -0.04263 D243 -0.08616 0.00011 -0.00003 0.00338 0.00334 -0.08282 D244 3.04639 0.00053 0.00090 0.00583 0.00673 3.05313 D245 3.12646 0.00017 0.00045 -0.00169 -0.00123 3.12523 D246 -0.03211 0.00012 -0.00001 0.00311 0.00311 -0.02900 D247 -0.07901 0.00005 -0.00156 0.01510 0.01351 -0.06550 D248 3.04561 0.00001 -0.00202 0.01990 0.01784 3.06346 D249 -0.06396 -0.00003 0.00116 -0.00027 0.00089 -0.06308 D250 -2.13436 0.00022 0.00052 0.00827 0.00880 -2.12556 D251 1.97421 -0.00012 0.00090 0.00357 0.00449 1.97870 D252 -3.13796 0.00015 0.00329 -0.01779 -0.01451 3.13071 D253 1.07482 0.00040 0.00265 -0.00924 -0.00660 1.06822 D254 -1.09979 0.00006 0.00303 -0.01394 -0.01091 -1.11070 D255 3.13419 -0.00003 0.00025 -0.00330 -0.00304 3.13114 D256 -0.03374 0.00003 -0.00010 0.00200 0.00190 -0.03184 D257 -0.02453 -0.00007 -0.00022 0.00156 0.00134 -0.02319 D258 3.09073 -0.00001 -0.00057 0.00686 0.00628 3.09701 D259 -3.09936 -0.00020 0.00005 -0.00481 -0.00476 -3.10412 D260 0.04027 -0.00013 0.00015 -0.00450 -0.00435 0.03592 D261 0.01589 -0.00014 -0.00031 0.00050 0.00019 0.01608 D262 -3.12767 -0.00007 -0.00021 0.00081 0.00060 -3.12707 D263 0.01931 0.00009 -0.00008 0.00184 0.00177 0.02108 D264 -3.11368 -0.00031 -0.00097 -0.00048 -0.00145 -3.11514 D265 -3.12424 0.00016 0.00002 0.00215 0.00218 -3.12206 D266 0.02595 -0.00024 -0.00087 -0.00018 -0.00105 0.02491 D267 -0.20840 0.00020 -0.00320 0.01570 0.01250 -0.19590 D268 -2.24899 0.00010 -0.00326 0.01440 0.01114 -2.23785 D269 1.84970 0.00009 -0.00336 0.01387 0.01051 1.86021 D270 2.92421 0.00062 -0.00227 0.01815 0.01587 2.94008 D271 0.88362 0.00052 -0.00233 0.01684 0.01451 0.89813 D272 -1.30088 0.00050 -0.00243 0.01632 0.01389 -1.28699 D273 -1.04558 0.00001 0.00070 -0.00597 -0.00526 -1.05083 D274 -3.12915 -0.00012 0.00087 -0.00810 -0.00723 -3.13637 D275 1.06200 0.00000 0.00086 -0.00746 -0.00659 1.05541 D276 -3.13402 0.00003 0.00037 -0.00182 -0.00146 -3.13548 D277 1.06559 -0.00010 0.00053 -0.00395 -0.00343 1.06216 D278 -1.02644 0.00001 0.00053 -0.00331 -0.00279 -1.02924 D279 1.12243 -0.00011 0.00051 -0.00366 -0.00315 1.11928 D280 -0.96114 -0.00024 0.00068 -0.00579 -0.00512 -0.96625 D281 -3.05317 -0.00013 0.00067 -0.00515 -0.00448 -3.05765 D282 -0.96401 0.00000 0.00043 -0.00496 -0.00453 -0.96854 D283 -3.05735 -0.00010 0.00042 -0.00529 -0.00486 -3.06222 D284 1.13447 -0.00013 0.00057 -0.00609 -0.00552 1.12895 D285 1.09649 0.00005 0.00021 -0.00084 -0.00063 1.09586 D286 -0.99686 -0.00005 0.00020 -0.00116 -0.00097 -0.99782 D287 -3.08822 -0.00008 0.00035 -0.00197 -0.00162 -3.08984 D288 3.12631 0.00007 0.00041 -0.00315 -0.00274 3.12356 D289 1.03296 -0.00003 0.00040 -0.00348 -0.00307 1.02989 D290 -1.05840 -0.00006 0.00055 -0.00428 -0.00373 -1.06214 D291 -1.17021 0.00013 -0.00006 0.00251 0.00245 -1.16776 D292 3.02815 0.00010 0.00002 0.00163 0.00166 3.02981 D293 0.93711 0.00007 0.00010 0.00120 0.00129 0.93841 D294 3.04985 0.00007 -0.00021 0.00288 0.00266 3.05251 D295 0.96502 0.00004 -0.00013 0.00200 0.00187 0.96690 D296 -1.12602 0.00001 -0.00005 0.00156 0.00151 -1.12451 D297 1.01513 -0.00001 0.00003 0.00015 0.00017 1.01530 D298 -1.06970 -0.00003 0.00012 -0.00073 -0.00062 -1.07031 D299 3.12245 -0.00006 0.00019 -0.00117 -0.00098 3.12147 D300 -1.03289 0.00004 0.00011 0.00101 0.00113 -1.03177 D301 -3.13413 0.00005 0.00016 0.00100 0.00116 -3.13297 D302 1.05969 0.00000 0.00016 0.00033 0.00049 1.06018 D303 1.03384 -0.00005 0.00005 -0.00133 -0.00128 1.03256 D304 -1.06740 -0.00005 0.00009 -0.00134 -0.00125 -1.06864 D305 3.12642 -0.00009 0.00009 -0.00200 -0.00191 3.12451 D306 3.05401 0.00009 -0.00021 0.00267 0.00246 3.05647 D307 0.95278 0.00009 -0.00016 0.00265 0.00249 0.95527 D308 -1.13659 0.00004 -0.00016 0.00199 0.00183 -1.13477 Item Value Threshold Converged? Maximum Force 0.006056 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.343385 0.001800 NO RMS Displacement 0.069968 0.001200 NO Predicted change in Energy=-8.578760D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 22:53:45 2017, MaxMem= 2147483648 cpu: 76.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.90D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.900511 -0.340615 0.654728 2 33 0 -1.731785 0.051901 0.558995 3 32 0 0.096317 -0.340697 -1.099080 4 6 0 3.562054 -1.317417 0.128999 5 6 0 3.478939 -2.494901 -0.655784 6 6 0 4.663722 -3.145464 -1.032603 7 1 0 4.601248 -4.030535 -1.662945 8 6 0 5.906356 -2.685584 -0.610995 9 1 0 6.816048 -3.201608 -0.914325 10 6 0 5.976389 -1.576224 0.229925 11 1 0 6.946648 -1.247537 0.594093 12 6 0 4.825774 -0.880053 0.623538 13 6 0 2.164936 -3.094456 -1.146197 14 1 0 1.335461 -2.621278 -0.608095 15 6 0 2.050913 -4.603080 -0.855696 16 1 0 2.766632 -5.188161 -1.448464 17 1 0 1.039644 -4.949277 -1.108820 18 1 0 2.235668 -4.810938 0.206050 19 6 0 1.959427 -2.801727 -2.645664 20 1 0 1.991257 -1.721937 -2.844011 21 1 0 0.986462 -3.183985 -2.983681 22 1 0 2.751178 -3.280094 -3.239035 23 6 0 4.974939 0.223658 1.669749 24 1 0 4.191166 0.968708 1.520813 25 6 0 6.304400 0.994997 1.602310 26 1 0 7.157222 0.370809 1.902529 27 1 0 6.260403 1.848909 2.290646 28 1 0 6.491711 1.376598 0.590454 29 6 0 4.776234 -0.388834 3.074592 30 1 0 3.793948 -0.872177 3.154064 31 1 0 4.845781 0.389484 3.847495 32 1 0 5.549801 -1.144552 3.269954 33 6 0 2.300801 1.583762 0.254959 34 6 0 2.964812 2.013355 -0.924844 35 6 0 3.205520 3.384211 -1.095022 36 1 0 3.734285 3.717166 -1.987038 37 6 0 2.767033 4.322765 -0.162703 38 1 0 2.969223 5.382070 -0.313728 39 6 0 2.043287 3.898448 0.949231 40 1 0 1.665405 4.633205 1.657142 41 6 0 1.788475 2.538564 1.173514 42 6 0 3.389571 1.089152 -2.062886 43 1 0 3.135146 0.060873 -1.803386 44 6 0 4.908267 1.131772 -2.310895 45 1 0 5.228502 2.142414 -2.599978 46 1 0 5.177066 0.442441 -3.122725 47 1 0 5.459268 0.833039 -1.411721 48 6 0 2.613726 1.424894 -3.354473 49 1 0 1.531593 1.370810 -3.178586 50 1 0 2.875170 0.708966 -4.146187 51 1 0 2.856925 2.434960 -3.711707 52 6 0 0.982283 2.151810 2.411502 53 1 0 0.600010 1.132196 2.272447 54 6 0 -0.255942 3.042860 2.625749 55 1 0 0.023510 4.072392 2.888329 56 1 0 -0.859979 2.638230 3.448227 57 1 0 -0.878301 3.073401 1.724492 58 6 0 1.885338 2.138631 3.658920 59 1 0 2.720326 1.439975 3.526040 60 1 0 1.313622 1.835160 4.547122 61 1 0 2.298969 3.141213 3.837894 62 6 0 -3.087592 1.437848 0.071952 63 6 0 -2.762641 2.580801 -0.705048 64 6 0 -3.797601 3.440738 -1.101802 65 1 0 -3.558639 4.295263 -1.731832 66 6 0 -5.114466 3.231551 -0.700021 67 1 0 -5.902233 3.911286 -1.021366 68 6 0 -5.405663 2.165825 0.146103 69 1 0 -6.422005 2.026260 0.510435 70 6 0 -4.411820 1.265175 0.554698 71 6 0 -1.350928 2.928236 -1.169228 72 1 0 -0.628030 2.326834 -0.605870 73 6 0 -0.981623 4.399881 -0.899930 74 1 0 -1.579946 5.086463 -1.513672 75 1 0 0.077430 4.558640 -1.138499 76 1 0 -1.139754 4.657143 0.154311 77 6 0 -1.175826 2.593317 -2.662469 78 1 0 -1.381580 1.532182 -2.855425 79 1 0 -0.149736 2.809482 -2.986380 80 1 0 -1.869539 3.191999 -3.269435 81 6 0 -4.820536 0.193787 1.564372 82 1 0 -3.955055 -0.432921 1.791243 83 6 0 -2.697651 -1.631254 0.063356 84 6 0 -3.376032 -1.783963 -1.172774 85 6 0 -4.064704 -2.981410 -1.415125 86 1 0 -4.600225 -3.098206 -2.356011 87 6 0 -4.063682 -4.021529 -0.487923 88 1 0 -4.613323 -4.939119 -0.692414 89 6 0 -3.333301 -3.888598 0.690901 90 1 0 -3.301801 -4.712753 1.401291 91 6 0 -2.632962 -2.708598 0.980679 92 6 0 -3.354209 -0.751292 -2.295988 93 1 0 -2.796419 0.124220 -1.961222 94 6 0 -4.763942 -0.262366 -2.672895 95 1 0 -5.390085 -1.097536 -3.016360 96 1 0 -4.701731 0.473368 -3.486199 97 1 0 -5.252100 0.211332 -1.813317 98 6 0 -2.609241 -1.312733 -3.526352 99 1 0 -1.597781 -1.641680 -3.249023 100 1 0 -2.525185 -0.538468 -4.301768 101 1 0 -3.144598 -2.171419 -3.954014 102 6 0 -1.825512 -2.648902 2.276074 103 1 0 -1.186835 -1.756172 2.243183 104 6 0 -0.876205 -3.853593 2.427872 105 1 0 -1.431335 -4.791735 2.560586 106 1 0 -0.236622 -3.713528 3.309656 107 1 0 -0.234554 -3.955864 1.543734 108 6 0 -2.752511 -2.511045 3.499461 109 1 0 -3.367399 -1.604614 3.430005 110 1 0 -2.162476 -2.460098 4.425196 111 1 0 -3.426626 -3.376527 3.566098 112 6 0 -5.917490 -0.739745 1.023163 113 1 0 -6.185542 -1.483462 1.785671 114 1 0 -5.568634 -1.268429 0.129667 115 1 0 -6.823312 -0.174368 0.765251 116 6 0 -5.249343 0.848546 2.894941 117 1 0 -4.448325 1.485461 3.292675 118 1 0 -5.484945 0.073095 3.637146 119 1 0 -6.142803 1.471857 2.755536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753609 0.0430887 0.0373642 Leave Link 202 at Fri Oct 6 22:53:46 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11028.3893435400 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3284344346 Hartrees. Nuclear repulsion after empirical dispersion term = 11028.0609091054 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 22:53:46 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.77D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.70D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8054050007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1570 1571 1575 1575 1575 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 23:01:04 2017, MaxMem= 2147483648 cpu: 3507.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 23:01:05 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.002436 0.000475 0.009464 Ang= -1.12 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25834515849 Leave Link 401 at Fri Oct 6 23:01:47 2017, MaxMem= 2147483648 cpu: 336.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20781119582 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20781119582 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.421 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 GapD= 0.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.04D-04 MaxDP=7.91D-03 OVMax= 2.85D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -8421.21824126843 Delta-E= -0.010430072605 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21824126843 IErMin= 2 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-04 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.318D-01 0.968D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.317D-01 0.968D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=8.35D-03 DE=-1.04D-02 OVMax= 4.58D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.50D-05 CP: 1.00D+00 8.71D-01 E= -8421.21666980493 Delta-E= 0.001571463501 Rises=F Damp=F DIIS: error= 7.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21824126843 IErMin= 2 ErrMin= 2.14D-04 ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 7.74D-04 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: 0.134D-02 0.738D+00 0.260D+00 Coeff-En: 0.000D+00 0.818D+00 0.182D+00 Coeff: 0.359D-03 0.797D+00 0.203D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=7.66D-03 DE= 1.57D-03 OVMax= 4.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 9.30D-01 4.29D-01 E= -8421.21838893889 Delta-E= -0.001719133965 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21838893889 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 7.74D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.118D-02 0.513D+00 0.118D+00 0.370D+00 Coeff-En: 0.000D+00 0.323D+00 0.000D+00 0.677D+00 Coeff: -0.118D-02 0.513D+00 0.118D+00 0.370D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.60D-03 DE=-1.72D-03 OVMax= 8.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 9.51D-01 3.48D-01 3.59D-01 E= -8421.21847049666 Delta-E= -0.000081557766 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21847049666 IErMin= 5 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-05 BMatP= 3.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.303D+00 0.525D-01 0.318D+00 0.328D+00 Coeff: -0.101D-02 0.303D+00 0.525D-01 0.318D+00 0.328D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=1.29D-03 DE=-8.16D-05 OVMax= 6.71D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 9.56D-01 3.01D-01 5.41D-01 5.12D-01 E= -8421.21849075025 Delta-E= -0.000020253596 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21849075025 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 6.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.123D+00 0.183D-01 0.151D+00 0.235D+00 0.473D+00 Coeff: -0.477D-03 0.123D+00 0.183D-01 0.151D+00 0.235D+00 0.473D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=1.85D-04 DE=-2.03D-05 OVMax= 9.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22046802042 Delta-E= -0.001977270163 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22046802042 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 4.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=1.85D-04 DE=-1.98D-03 OVMax= 1.74D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -8421.22047699354 Delta-E= -0.000008973126 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22047699354 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 4.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.818D+00 Coeff: 0.182D+00 0.818D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.43D-04 DE=-8.97D-06 OVMax= 1.07D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.01D+00 E= -8421.22046947183 Delta-E= 0.000007521710 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22047699354 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01 0.671D+00 0.318D+00 Coeff: 0.104D-01 0.671D+00 0.318D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.64D-04 DE= 7.52D-06 OVMax= 8.52D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.53D-07 CP: 1.00D+00 1.02D+00 4.24D-01 E= -8421.22047889519 Delta-E= -0.000009423355 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22047889519 IErMin= 4 ErrMin= 9.04D-06 ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.411D+00 0.221D+00 0.373D+00 Coeff: -0.436D-02 0.411D+00 0.221D+00 0.373D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.25D-04 DE=-9.42D-06 OVMax= 6.91D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.02D+00 4.39D-01 6.75D-01 E= -8421.22047916380 Delta-E= -0.000000268614 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22047916380 IErMin= 5 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.208D+00 0.119D+00 0.289D+00 0.389D+00 Coeff: -0.418D-02 0.208D+00 0.119D+00 0.289D+00 0.389D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=1.29D-04 DE=-2.69D-07 OVMax= 6.21D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.02D+00 4.37D-01 7.63D-01 3.64D-01 E= -8421.22047920163 Delta-E= -0.000000037828 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22047920163 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.912D-01 0.563D-01 0.176D+00 0.367D+00 0.312D+00 Coeff: -0.270D-02 0.912D-01 0.563D-01 0.176D+00 0.367D+00 0.312D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=6.13D-05 DE=-3.78D-08 OVMax= 3.22D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.93D-08 CP: 1.00D+00 1.02D+00 4.41D-01 7.17D-01 6.06D-01 CP: 4.79D-01 E= -8421.22047923606 Delta-E= -0.000000034430 Rises=F Damp=F DIIS: error= 8.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22047923606 IErMin= 7 ErrMin= 8.60D-07 ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-03 0.174D-01 0.130D-01 0.616D-01 0.195D+00 0.247D+00 Coeff-Com: 0.466D+00 Coeff: -0.985D-03 0.174D-01 0.130D-01 0.616D-01 0.195D+00 0.247D+00 Coeff: 0.466D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=1.09D-05 DE=-3.44D-08 OVMax= 6.04D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.02D+00 4.41D-01 7.30D-01 5.95D-01 CP: 6.03D-01 7.66D-01 E= -8421.22047923998 Delta-E= -0.000000003922 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22047923998 IErMin= 8 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03-0.162D-02 0.650D-03 0.180D-01 0.847D-01 0.120D+00 Coeff-Com: 0.317D+00 0.462D+00 Coeff: -0.312D-03-0.162D-02 0.650D-03 0.180D-01 0.847D-01 0.120D+00 Coeff: 0.317D+00 0.462D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=3.62D-06 DE=-3.92D-09 OVMax= 8.25D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.02D+00 4.42D-01 7.35D-01 6.04D-01 CP: 6.07D-01 8.20D-01 7.94D-01 E= -8421.22047924029 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22047924029 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-05-0.612D-02-0.309D-02-0.303D-02 0.150D-01 0.261D-01 Coeff-Com: 0.128D+00 0.365D+00 0.478D+00 Coeff: -0.434D-05-0.612D-02-0.309D-02-0.303D-02 0.150D-01 0.261D-01 Coeff: 0.128D+00 0.365D+00 0.478D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.68D-09 MaxDP=1.77D-06 DE=-3.13D-10 OVMax= 3.89D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 1.00D+00 1.02D+00 4.42D-01 7.38D-01 6.07D-01 CP: 6.09D-01 8.33D-01 9.19D-01 7.93D-01 E= -8421.22047924079 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22047924079 IErMin=10 ErrMin= 7.79D-08 ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-04-0.369D-02-0.219D-02-0.687D-02-0.117D-01-0.151D-01 Coeff-Com: 0.267D-02 0.110D+00 0.282D+00 0.645D+00 Coeff: 0.931D-04-0.369D-02-0.219D-02-0.687D-02-0.117D-01-0.151D-01 Coeff: 0.267D-02 0.110D+00 0.282D+00 0.645D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=5.62D-07 DE=-4.95D-10 OVMax= 2.59D-06 SCF Done: E(UB97D) = -8421.22047924 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 = 0.000000000000E+00 KE= 8.403784663746D+03 PE=-4.206333419076D+04 EE= 1.421026813867D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0070, after 2.0000 Leave Link 502 at Fri Oct 6 23:18:14 2017, MaxMem= 2147483648 cpu: 7875.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 23:18:16 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 23:18:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 23:20:12 2017, MaxMem= 2147483648 cpu: 928.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.99233721D-02 4.11823645D-02-4.90604989D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001233720 -0.000939669 0.003001621 2 33 0.000386763 -0.000471413 0.000385723 3 32 0.001544067 -0.001372757 0.000781151 4 6 -0.000360697 -0.001034264 -0.001130748 5 6 -0.000413563 0.000129077 -0.000173073 6 6 0.000026544 0.000204141 -0.000134532 7 1 -0.000102855 -0.000086960 0.000042665 8 6 -0.000011333 -0.000103532 0.000011513 9 1 -0.000025801 -0.000029314 -0.000044301 10 6 -0.000220233 0.000469336 -0.000261427 11 1 0.000126509 0.000629808 -0.000411570 12 6 0.000369513 0.000725455 0.000038591 13 6 -0.000469743 0.000595245 -0.000459041 14 1 -0.000758856 0.000957151 0.000050467 15 6 -0.000014409 0.000102412 0.000059063 16 1 0.000046877 -0.000010171 0.000000061 17 1 -0.000111393 0.000084398 -0.000174848 18 1 0.000004056 0.000043938 -0.000007070 19 6 -0.000309371 0.000428139 -0.000116189 20 1 -0.000451547 0.000142123 -0.000425628 21 1 0.000035999 -0.000117160 0.000095352 22 1 -0.000041535 0.000034268 0.000045846 23 6 0.000356711 0.000225364 -0.000158295 24 1 0.001287225 -0.000171881 -0.000528789 25 6 -0.000001549 -0.000737586 0.000211608 26 1 0.000170595 -0.000398804 0.000192044 27 1 -0.000147948 0.000027327 0.000051143 28 1 -0.000008789 -0.000011049 0.000134652 29 6 -0.000040608 0.000037017 -0.000238746 30 1 0.000089383 0.000025516 -0.000121604 31 1 0.000017959 -0.000033113 -0.000108802 32 1 0.000062499 -0.000050922 0.000044162 33 6 0.000438825 0.000365032 -0.001643765 34 6 -0.001062143 -0.000532350 0.001070871 35 6 0.000431543 -0.000052867 0.000236570 36 1 0.000263173 0.000022149 0.000036296 37 6 -0.000300641 -0.000156892 0.000030084 38 1 0.000091152 -0.000048728 -0.000055805 39 6 -0.000806785 0.000081575 0.000175253 40 1 -0.000265050 -0.000056164 -0.000404669 41 6 0.000013814 -0.000884007 -0.000835053 42 6 0.000615596 0.000231346 0.000115445 43 1 0.000107567 0.000248917 0.000639885 44 6 -0.000570106 -0.000064028 0.000257980 45 1 -0.000166984 0.000175860 0.000036482 46 1 0.000068031 0.000052335 -0.000056464 47 1 0.000226414 0.000045985 -0.000118614 48 6 -0.000161878 -0.000100919 0.000125087 49 1 -0.000023203 0.000147487 -0.000028983 50 1 -0.000106642 -0.000077249 -0.000015225 51 1 0.000046225 0.000021584 0.000142834 52 6 0.000210032 0.000100899 0.000099384 53 1 -0.000113618 0.000380744 -0.000105159 54 6 -0.000129935 0.000174247 0.000248481 55 1 0.000280768 0.000312006 0.000117834 56 1 0.000071119 -0.000089246 0.000155746 57 1 0.000243629 0.000220149 0.000097248 58 6 -0.000309552 -0.000037215 0.000129742 59 1 0.000234061 -0.000083368 0.000090263 60 1 -0.000040784 0.000045643 0.000043660 61 1 -0.000047678 0.000087175 0.000014575 62 6 0.000552115 -0.000563471 -0.000939605 63 6 0.000859589 -0.000171873 0.000067747 64 6 0.000023131 -0.000229315 0.000316225 65 1 0.000117349 0.000096517 0.000175063 66 6 -0.000127066 0.000093788 0.000051232 67 1 -0.000016623 0.000053894 -0.000064114 68 6 0.000000555 0.000119026 0.000414261 69 1 -0.000090388 -0.000011968 0.000005855 70 6 -0.000149259 -0.000232930 0.000330417 71 6 -0.000740163 0.000717862 -0.000110618 72 1 0.000279803 0.000547876 -0.000260346 73 6 -0.000224897 -0.000539839 -0.000339100 74 1 -0.000063993 0.000141659 -0.000089435 75 1 0.000331077 0.000305443 0.000216431 76 1 -0.000105098 -0.000243196 -0.000024568 77 6 0.000177063 0.000272186 -0.000435566 78 1 -0.000137972 -0.000608330 -0.000377501 79 1 0.000157014 -0.000072184 0.000200181 80 1 0.000079710 -0.000110617 0.000242241 81 6 0.000855469 -0.000507681 0.000336095 82 1 0.000597810 -0.000745697 -0.000138403 83 6 -0.001628058 0.000169940 -0.002779020 84 6 0.000236358 -0.000186838 0.000750106 85 6 -0.000584445 0.000383132 0.000159018 86 1 -0.000151412 0.000033736 -0.000049351 87 6 0.000193973 -0.000033915 -0.000335147 88 1 -0.000086005 0.000060617 -0.000044591 89 6 0.000603774 -0.000552602 0.000376325 90 1 -0.000038125 -0.000075695 0.000188110 91 6 -0.000403597 0.000544826 -0.000474393 92 6 -0.000534435 0.000036974 -0.000001085 93 1 -0.000228476 0.000400910 -0.000162670 94 6 0.000567615 0.000059150 0.000145762 95 1 0.000024546 -0.000176015 -0.000102811 96 1 -0.000076820 -0.000121229 0.000188893 97 1 -0.000331790 0.000326871 -0.000853217 98 6 0.000419778 -0.000159035 0.000337921 99 1 -0.000110140 0.000102614 -0.000056178 100 1 0.000020246 0.000048378 -0.000001559 101 1 -0.000090115 0.000073761 0.000177543 102 6 0.000295510 0.000111139 0.000016172 103 1 0.000206510 -0.000148649 0.000165823 104 6 -0.000084088 -0.000179489 0.000054064 105 1 0.000151429 0.000032206 -0.000166170 106 1 0.000022779 0.000078479 0.000089971 107 1 -0.000098282 0.000018163 -0.000045187 108 6 0.000056655 0.000294028 0.000354583 109 1 -0.000411455 0.000478784 0.000468661 110 1 0.000073327 -0.000000934 0.000068894 111 1 -0.000059196 -0.000101172 0.000011981 112 6 -0.000052271 0.000548497 -0.000055214 113 1 -0.000102691 0.000064941 -0.000093234 114 1 0.000678366 -0.000172619 0.000858063 115 1 0.000087186 -0.000068145 0.000279689 116 6 0.000059986 -0.000074456 -0.000340272 117 1 -0.000023839 -0.000013441 0.000043514 118 1 -0.000004278 0.000007265 -0.000004669 119 1 -0.000011444 0.000056446 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001621 RMS 0.000426997 Leave Link 716 at Fri Oct 6 23:20:13 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011762640 RMS 0.001049469 Search for a local minimum. Step number 14 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10495D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 12 14 13 DE= 9.68D-05 DEPred=-8.58D-04 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.73D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55260. Iteration 1 RMS(Cart)= 0.03860677 RMS(Int)= 0.00011888 Iteration 2 RMS(Cart)= 0.00051443 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000298 ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75481 0.00194 0.00323 0.00000 0.00323 4.75805 R2 3.77532 0.00257 0.00196 0.00000 0.00196 3.77728 R3 3.79043 -0.00066 -0.00248 0.00000 -0.00248 3.78796 R4 4.72254 0.00046 0.00746 0.00000 0.00746 4.73000 R5 3.77769 0.00311 -0.00145 0.00000 -0.00145 3.77624 R6 3.78491 0.00095 -0.00038 0.00000 -0.00038 3.78453 R7 2.67866 0.00370 0.00121 0.00000 0.00121 2.67987 R8 2.69433 -0.00198 0.00029 0.00000 0.00029 2.69462 R9 2.65164 0.00050 0.00017 0.00000 0.00018 2.65182 R10 2.88242 -0.00015 -0.00014 0.00000 -0.00014 2.88228 R11 2.05675 -0.00009 -0.00009 0.00000 -0.00009 2.05666 R12 2.62759 -0.00039 -0.00050 0.00000 -0.00050 2.62710 R13 2.05783 0.00003 0.00005 0.00000 0.00005 2.05788 R14 2.63394 -0.00085 -0.00039 0.00000 -0.00039 2.63355 R15 2.05456 -0.00051 -0.00031 0.00000 -0.00031 2.05425 R16 2.64798 0.00029 0.00004 0.00000 0.00004 2.64802 R17 2.88763 0.00040 0.00029 0.00000 0.00029 2.88792 R18 2.07137 -0.00088 -0.00062 0.00000 -0.00062 2.07075 R19 2.91124 0.00021 0.00089 0.00000 0.00089 2.91214 R20 2.91308 0.00016 -0.00037 0.00000 -0.00037 2.91271 R21 2.07522 -0.00004 -0.00008 0.00000 -0.00008 2.07513 R22 2.07577 -0.00002 0.00005 0.00000 0.00005 2.07582 R23 2.07409 0.00000 0.00023 0.00000 0.00023 2.07433 R24 2.07552 -0.00012 0.00031 0.00000 0.00031 2.07583 R25 2.07615 -0.00005 -0.00032 0.00000 -0.00032 2.07584 R26 2.07680 0.00002 -0.00010 0.00000 -0.00010 2.07670 R27 2.06282 0.00121 0.00060 0.00000 0.00060 2.06341 R28 2.90734 0.00064 0.00031 0.00000 0.00031 2.90765 R29 2.92036 -0.00039 0.00017 0.00000 0.00017 2.92052 R30 2.07616 -0.00027 -0.00016 0.00000 -0.00016 2.07600 R31 2.07432 -0.00002 -0.00007 0.00000 -0.00007 2.07425 R32 2.07402 -0.00012 -0.00031 0.00000 -0.00031 2.07371 R33 2.07425 0.00008 0.00022 0.00000 0.00022 2.07447 R34 2.07698 -0.00005 -0.00027 0.00000 -0.00027 2.07671 R35 2.07671 -0.00007 -0.00002 0.00000 -0.00002 2.07669 R36 2.68407 -0.00204 -0.00384 0.00000 -0.00384 2.68023 R37 2.68439 -0.00060 -0.00208 0.00000 -0.00208 2.68231 R38 2.64976 -0.00004 -0.00146 0.00000 -0.00146 2.64830 R39 2.88436 -0.00042 -0.00071 0.00000 -0.00071 2.88365 R40 2.05810 -0.00014 0.00029 0.00000 0.00029 2.05840 R41 2.63369 0.00003 0.00054 0.00000 0.00054 2.63424 R42 2.05782 0.00005 -0.00019 0.00000 -0.00019 2.05763 R43 2.63225 0.00024 0.00016 0.00000 0.00016 2.63241 R44 2.05607 -0.00035 0.00021 0.00000 0.00021 2.05628 R45 2.64866 0.00027 0.00066 0.00000 0.00066 2.64932 R46 2.88587 0.00126 0.00075 0.00000 0.00075 2.88661 R47 2.06096 0.00041 0.00066 0.00000 0.00066 2.06161 R48 2.90905 0.00037 -0.00032 0.00000 -0.00032 2.90873 R49 2.91708 -0.00032 -0.00011 0.00000 -0.00011 2.91697 R50 2.07657 -0.00016 0.00017 0.00000 0.00017 2.07674 R51 2.07569 0.00006 0.00002 0.00000 0.00002 2.07571 R52 2.07126 -0.00022 -0.00095 0.00000 -0.00095 2.07031 R53 2.07429 0.00000 0.00078 0.00000 0.00078 2.07507 R54 2.07674 0.00000 0.00007 0.00000 0.00007 2.07681 R55 2.07612 -0.00007 0.00000 0.00000 0.00000 2.07612 R56 2.07447 0.00036 0.00099 0.00000 0.00099 2.07547 R57 2.91108 0.00023 0.00033 0.00000 0.00033 2.91141 R58 2.91026 0.00032 0.00014 0.00000 0.00014 2.91040 R59 2.07610 -0.00031 -0.00012 0.00000 -0.00012 2.07598 R60 2.07445 0.00011 0.00013 0.00000 0.00013 2.07458 R61 2.07055 0.00008 0.00102 0.00000 0.00102 2.07156 R62 2.07266 -0.00025 -0.00122 0.00000 -0.00122 2.07144 R63 2.07686 0.00003 0.00011 0.00000 0.00011 2.07697 R64 2.07723 -0.00007 -0.00005 0.00000 -0.00005 2.07718 R65 2.68292 0.00046 0.00007 0.00000 0.00006 2.68299 R66 2.68344 0.00240 0.00112 0.00000 0.00111 2.68455 R67 2.65104 -0.00006 -0.00034 0.00000 -0.00034 2.65070 R68 2.88399 0.00043 -0.00042 0.00000 -0.00042 2.88357 R69 2.05646 -0.00019 0.00020 0.00000 0.00020 2.05667 R70 2.63162 -0.00049 -0.00027 0.00000 -0.00027 2.63136 R71 2.05788 -0.00002 0.00001 0.00000 0.00001 2.05789 R72 2.62970 -0.00049 0.00005 0.00000 0.00005 2.62975 R73 2.05726 -0.00008 -0.00003 0.00000 -0.00003 2.05723 R74 2.64956 -0.00032 0.00006 0.00000 0.00006 2.64962 R75 2.88724 0.00018 -0.00011 0.00000 -0.00011 2.88713 R76 2.07151 -0.00010 -0.00036 0.00000 -0.00036 2.07115 R77 2.91205 0.00031 0.00034 0.00000 0.00034 2.91239 R78 2.91079 0.00022 0.00035 0.00000 0.00035 2.91114 R79 2.07531 -0.00007 -0.00001 0.00000 -0.00001 2.07530 R80 2.07329 -0.00045 0.00076 0.00000 0.00076 2.07405 R81 2.07234 0.00001 0.00050 0.00000 0.00050 2.07284 R82 2.07489 -0.00055 0.00047 0.00000 0.00047 2.07537 R83 2.07397 -0.00018 0.00038 0.00000 0.00038 2.07436 R84 2.07704 -0.00002 -0.00014 0.00000 -0.00014 2.07689 R85 2.06430 -0.00088 -0.00033 0.00000 -0.00033 2.06397 R86 2.90778 0.00032 -0.00009 0.00000 -0.00009 2.90769 R87 2.91716 -0.00023 -0.00019 0.00000 -0.00019 2.91698 R88 2.68017 -0.00011 -0.00140 0.00000 -0.00140 2.67878 R89 2.67671 0.00140 -0.00018 0.00000 -0.00018 2.67653 R90 2.65026 0.00004 -0.00135 0.00000 -0.00135 2.64891 R91 2.88361 -0.00018 -0.00013 0.00000 -0.00013 2.88348 R92 2.05771 -0.00003 0.00021 0.00000 0.00021 2.05792 R93 2.63314 -0.00064 0.00060 0.00000 0.00060 2.63374 R94 2.05789 0.00003 -0.00019 0.00000 -0.00019 2.05770 R95 2.63260 -0.00021 -0.00019 0.00000 -0.00019 2.63241 R96 2.05701 0.00007 -0.00001 0.00000 -0.00001 2.05700 R97 2.65023 -0.00030 0.00027 0.00000 0.00027 2.65051 R98 2.88676 0.00068 0.00084 0.00000 0.00084 2.88760 R99 2.06120 -0.00031 0.00035 0.00000 0.00035 2.06156 R100 2.90825 0.00030 0.00014 0.00000 0.00014 2.90838 R101 2.91777 -0.00048 -0.00045 0.00000 -0.00045 2.91732 R102 2.07658 -0.00011 0.00014 0.00000 0.00014 2.07672 R103 2.07581 -0.00007 -0.00001 0.00000 -0.00001 2.07580 R104 2.07144 -0.00096 -0.00102 0.00000 -0.00102 2.07042 R105 2.07712 0.00011 -0.00031 0.00000 -0.00031 2.07682 R106 2.07683 -0.00003 0.00003 0.00000 0.00003 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-0.00135 0.00000 -0.00135 -1.16911 D292 3.02981 -0.00010 -0.00092 0.00000 -0.00092 3.02890 D293 0.93841 -0.00019 -0.00071 0.00000 -0.00071 0.93769 D294 3.05251 0.00008 -0.00147 0.00000 -0.00147 3.05104 D295 0.96690 0.00008 -0.00104 0.00000 -0.00104 0.96586 D296 -1.12451 -0.00001 -0.00083 0.00000 -0.00083 -1.12534 D297 1.01530 0.00031 -0.00010 0.00000 -0.00010 1.01521 D298 -1.07031 0.00031 0.00034 0.00000 0.00034 -1.06997 D299 3.12147 0.00022 0.00054 0.00000 0.00054 3.12201 D300 -1.03177 -0.00043 -0.00062 0.00000 -0.00062 -1.03239 D301 -3.13297 -0.00042 -0.00064 0.00000 -0.00064 -3.13361 D302 1.06018 -0.00032 -0.00027 0.00000 -0.00027 1.05991 D303 1.03256 0.00013 0.00071 0.00000 0.00071 1.03326 D304 -1.06864 0.00014 0.00069 0.00000 0.00069 -1.06795 D305 3.12451 0.00024 0.00106 0.00000 0.00106 3.12556 D306 3.05647 0.00008 -0.00136 0.00000 -0.00136 3.05511 D307 0.95527 0.00009 -0.00138 0.00000 -0.00138 0.95389 D308 -1.13477 0.00019 -0.00101 0.00000 -0.00101 -1.13578 Item Value Threshold Converged? Maximum Force 0.011763 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.189575 0.001800 NO RMS Displacement 0.038674 0.001200 NO Predicted change in Energy=-1.972310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 23:20:23 2017, MaxMem= 2147483648 cpu: 76.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.59D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.903988 -0.324340 0.653009 2 33 0 -1.745597 0.060174 0.559387 3 32 0 0.094509 -0.304708 -1.097697 4 6 0 3.565968 -1.297764 0.118527 5 6 0 3.486134 -2.478027 -0.663578 6 6 0 4.673330 -3.124397 -1.040361 7 1 0 4.613554 -4.010974 -1.668765 8 6 0 5.914809 -2.659379 -0.621860 9 1 0 6.825785 -3.173209 -0.925148 10 6 0 5.982072 -1.547530 0.215654 11 1 0 6.951909 -1.214366 0.576380 12 6 0 4.829306 -0.855232 0.609876 13 6 0 2.176081 -3.086541 -1.153286 14 1 0 1.343183 -2.617788 -0.617265 15 6 0 2.068865 -4.595586 -0.859883 16 1 0 2.787178 -5.178717 -1.451355 17 1 0 1.059050 -4.946688 -1.112170 18 1 0 2.253997 -4.801014 0.202398 19 6 0 1.971397 -2.797472 -2.653376 20 1 0 1.995060 -1.717660 -2.853655 21 1 0 1.002479 -3.188414 -2.992545 22 1 0 2.768143 -3.270646 -3.244118 23 6 0 4.975327 0.254834 1.650016 24 1 0 4.185038 0.993116 1.499503 25 6 0 6.298896 1.036164 1.578089 26 1 0 7.156218 0.419642 1.881007 27 1 0 6.248459 1.892095 2.263413 28 1 0 6.484134 1.415614 0.565222 29 6 0 4.788225 -0.355392 3.057535 30 1 0 3.810999 -0.847896 3.144408 31 1 0 4.855970 0.424999 3.828302 32 1 0 5.569743 -1.103671 3.249813 33 6 0 2.292460 1.604752 0.271286 34 6 0 2.963151 2.044444 -0.898529 35 6 0 3.189245 3.417558 -1.064109 36 1 0 3.722453 3.758111 -1.950785 37 6 0 2.728324 4.349467 -0.135522 38 1 0 2.917789 5.411513 -0.283037 39 6 0 1.995216 3.913120 0.965678 40 1 0 1.597690 4.641792 1.669274 41 6 0 1.755430 2.549281 1.184633 42 6 0 3.398983 1.124373 -2.035227 43 1 0 3.143216 0.095084 -1.779621 44 6 0 4.918750 1.170922 -2.274782 45 1 0 5.236609 2.183030 -2.561706 46 1 0 5.194380 0.482576 -3.085168 47 1 0 5.465744 0.874249 -1.373099 48 6 0 2.629972 1.461392 -3.330495 49 1 0 1.546490 1.409185 -3.159840 50 1 0 2.894281 0.745531 -4.121370 51 1 0 2.875736 2.471236 -3.686611 52 6 0 0.931860 2.147752 2.406867 53 1 0 0.566156 1.123043 2.256968 54 6 0 -0.323253 3.019869 2.601075 55 1 0 -0.064029 4.051718 2.874804 56 1 0 -0.937447 2.602545 3.409664 57 1 0 -0.927911 3.046645 1.687084 58 6 0 1.810046 2.144758 3.672068 59 1 0 2.657908 1.459898 3.555197 60 1 0 1.225445 1.830781 4.548223 61 1 0 2.204640 3.153151 3.860926 62 6 0 -3.125378 1.415143 0.055925 63 6 0 -2.815428 2.551457 -0.736844 64 6 0 -3.860055 3.397666 -1.137132 65 1 0 -3.632303 4.246977 -1.778448 66 6 0 -5.171812 3.183342 -0.722057 67 1 0 -5.967125 3.853544 -1.044853 68 6 0 -5.448312 2.125993 0.139409 69 1 0 -6.460953 1.982879 0.512518 70 6 0 -4.444919 1.237440 0.551248 71 6 0 -1.409050 2.907254 -1.210066 72 1 0 -0.679040 2.317642 -0.643791 73 6 0 -1.052226 4.384410 -0.953373 74 1 0 -1.660308 5.060878 -1.568742 75 1 0 0.004191 4.552543 -1.198948 76 1 0 -1.208021 4.647470 0.100060 77 6 0 -1.233079 2.557026 -2.699881 78 1 0 -1.430443 1.491945 -2.880920 79 1 0 -0.208654 2.777273 -3.026981 80 1 0 -1.931770 3.143062 -3.313307 81 6 0 -4.839735 0.175471 1.576200 82 1 0 -3.968405 -0.442992 1.802469 83 6 0 -2.661959 -1.653336 0.074699 84 6 0 -3.339093 -1.831874 -1.157800 85 6 0 -3.987193 -3.051803 -1.395756 86 1 0 -4.521193 -3.188079 -2.335014 87 6 0 -3.945940 -4.090894 -0.467843 88 1 0 -4.463397 -5.027531 -0.669402 89 6 0 -3.213242 -3.931252 0.706101 90 1 0 -3.147661 -4.753931 1.415866 91 6 0 -2.553618 -2.726953 0.992128 92 6 0 -3.345920 -0.803825 -2.285344 93 1 0 -2.810497 0.087061 -1.954032 94 6 0 -4.767217 -0.355461 -2.669483 95 1 0 -5.369122 -1.210141 -3.008505 96 1 0 -4.721613 0.375003 -3.488607 97 1 0 -5.271716 0.111873 -1.816568 98 6 0 -2.585665 -1.350627 -3.512647 99 1 0 -1.566735 -1.652565 -3.232604 100 1 0 -2.520340 -0.577175 -4.290696 101 1 0 -3.098478 -2.223945 -3.938406 102 6 0 -1.739755 -2.639509 2.282447 103 1 0 -1.126557 -1.729096 2.242630 104 6 0 -0.754735 -3.815392 2.432657 105 1 0 -1.280968 -4.768884 2.573558 106 1 0 -0.113602 -3.652824 3.309426 107 1 0 -0.116092 -3.902752 1.544502 108 6 0 -2.660934 -2.524811 3.513060 109 1 0 -3.302581 -1.637148 3.447582 110 1 0 -2.065137 -2.454442 4.433824 111 1 0 -3.308966 -3.409370 3.587053 112 6 0 -5.936676 -0.771194 1.058424 113 1 0 -6.195637 -1.503066 1.835396 114 1 0 -5.593926 -1.313979 0.171478 115 1 0 -6.846607 -0.213099 0.798929 116 6 0 -5.260781 0.843739 2.902409 117 1 0 -4.460188 1.490004 3.285610 118 1 0 -5.485586 0.075999 3.655812 119 1 0 -6.159009 1.460229 2.763334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753394 0.0431371 0.0373853 Leave Link 202 at Fri Oct 6 23:20:24 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11028.5319182835 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3271613296 Hartrees. Nuclear repulsion after empirical dispersion term = 11028.2047569539 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 23:20:24 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.66D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8060996335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1571 1572 1576 1576 1576 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 23:27:49 2017, MaxMem= 2147483648 cpu: 3559.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 23:27:50 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001168 0.000205 0.004247 Ang= -0.51 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001268 -0.000269 -0.005217 Ang= 0.62 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.47D-01 Max alpha theta= 1.718 degrees. Max beta theta= 1.581 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Leave Link 401 at Fri Oct 6 23:28:17 2017, MaxMem= 2147483648 cpu: 219.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21844418244 DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21844418244 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 5.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.629 Goal= None Shift= 0.000 Gap= 419.648 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=3.14D-03 OVMax= 1.86D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -8421.21845586613 Delta-E= -0.000011683689 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21845586613 IErMin= 2 ErrMin= 7.08D-06 ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 5.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-01 0.949D+00 Coeff: 0.514D-01 0.949D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.19D-04 DE=-1.17D-05 OVMax= 1.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22077812268 Delta-E= -0.002322256558 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22077812268 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.19D-04 DE=-2.32D-03 OVMax= 8.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -8421.22076285995 Delta-E= 0.000015262733 Rises=F Damp=F DIIS: error= 7.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22077812268 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D+00 0.408D+00 Coeff: 0.592D+00 0.408D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=2.94D-03 DE= 1.53D-05 OVMax= 1.55D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.43D-06 CP: 1.00D+00 9.30D-01 E= -8421.22075364870 Delta-E= 0.000009211253 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22077812268 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-01 0.502D+00 0.428D+00 Coeff: 0.701D-01 0.502D+00 0.428D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=2.08D-03 DE= 9.21D-06 OVMax= 1.06D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 9.87D-01 3.83D-01 E= -8421.22078636389 Delta-E= -0.000032715194 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22078636389 IErMin= 4 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.369D+00 0.351D+00 0.281D+00 Coeff: -0.141D-02 0.369D+00 0.351D+00 0.281D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=4.38D-04 DE=-3.27D-05 OVMax= 2.09D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 1.00D+00 9.87D-01 4.74D-01 3.79D-01 E= -8421.22079131434 Delta-E= -0.000004950445 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22079131434 IErMin= 5 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.209D+00 0.202D+00 0.182D+00 0.412D+00 Coeff: -0.473D-02 0.209D+00 0.202D+00 0.182D+00 0.412D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.43D-05 DE=-4.95D-06 OVMax= 1.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 9.88D-01 4.73D-01 3.96D-01 8.02D-01 E= -8421.22079140006 Delta-E= -0.000000085725 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22079140006 IErMin= 6 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.654D-01 0.631D-01 0.647D-01 0.294D+00 0.516D+00 Coeff: -0.258D-02 0.654D-01 0.631D-01 0.647D-01 0.294D+00 0.516D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.43D-05 DE=-8.57D-08 OVMax= 5.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.96D-08 CP: 1.00D+00 9.89D-01 4.75D-01 3.96D-01 8.39D-01 CP: 7.52D-01 E= -8421.22079141347 Delta-E= -0.000000013402 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22079141347 IErMin= 7 ErrMin= 8.09D-07 ErrMax= 8.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.182D-01 0.168D-01 0.217D-01 0.154D+00 0.354D+00 Coeff-Com: 0.437D+00 Coeff: -0.121D-02 0.182D-01 0.168D-01 0.217D-01 0.154D+00 0.354D+00 Coeff: 0.437D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=6.17D-06 DE=-1.34D-08 OVMax= 2.27D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 9.89D-01 4.74D-01 3.98D-01 8.44D-01 CP: 8.00D-01 8.75D-01 E= -8421.22079141616 Delta-E= -0.000000002692 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22079141616 IErMin= 8 ErrMin= 4.24D-07 ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-03 0.103D-02 0.170D-03 0.408D-02 0.578D-01 0.161D+00 Coeff-Com: 0.322D+00 0.454D+00 Coeff: -0.399D-03 0.103D-02 0.170D-03 0.408D-02 0.578D-01 0.161D+00 Coeff: 0.322D+00 0.454D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.04D-06 DE=-2.69D-09 OVMax= 6.92D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 9.89D-01 4.74D-01 3.97D-01 8.51D-01 CP: 8.05D-01 9.74D-01 7.87D-01 E= -8421.22079141667 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22079141667 IErMin= 9 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04-0.250D-02-0.299D-02-0.962D-03 0.942D-02 0.438D-01 Coeff-Com: 0.138D+00 0.321D+00 0.495D+00 Coeff: -0.567D-04-0.250D-02-0.299D-02-0.962D-03 0.942D-02 0.438D-01 Coeff: 0.138D+00 0.321D+00 0.495D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=1.64D-06 DE=-5.13D-10 OVMax= 3.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.83D-09 CP: 1.00D+00 9.89D-01 4.74D-01 3.99D-01 8.54D-01 CP: 8.13D-01 9.85D-01 8.57D-01 8.30D-01 E= -8421.22079141670 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22079141670 IErMin=10 ErrMin= 7.83D-08 ErrMax= 7.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-04-0.202D-02-0.230D-02-0.154D-02-0.633D-02-0.285D-02 Coeff-Com: 0.271D-01 0.134D+00 0.363D+00 0.491D+00 Coeff: 0.488D-04-0.202D-02-0.230D-02-0.154D-02-0.633D-02-0.285D-02 Coeff: 0.271D-01 0.134D+00 0.363D+00 0.491D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=8.32D-07 DE=-2.91D-11 OVMax= 1.43D-06 SCF Done: E(UB97D) = -8421.22079142 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 = 0.000000000000E+00 KE= 8.403777479404D+03 PE=-4.206360744877D+04 EE= 1.421040442099D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0070, after 2.0000 Leave Link 502 at Fri Oct 6 23:41:53 2017, MaxMem= 2147483648 cpu: 6509.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 6 23:41:55 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 6 23:41:55 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Oct 6 23:43:52 2017, MaxMem= 2147483648 cpu: 931.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.03490786D-02 4.88514377D-02-4.91670715D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000395929 0.000273076 0.003222358 2 33 -0.000241306 0.000177197 0.000875838 3 32 0.000783095 -0.000067271 0.000500958 4 6 -0.000518511 -0.000873774 -0.000831687 5 6 -0.000539435 0.000061907 -0.000006669 6 6 0.000124475 0.000250249 -0.000129012 7 1 -0.000070954 -0.000061542 0.000048292 8 6 -0.000116160 -0.000129991 0.000021356 9 1 -0.000015699 -0.000061038 -0.000057229 10 6 -0.000133256 0.000469617 -0.000072057 11 1 0.000081226 0.000385818 -0.000228373 12 6 0.000284818 0.000350843 -0.000237561 13 6 0.000093261 0.000192005 -0.000181433 14 1 -0.000357745 0.000459547 0.000167118 15 6 -0.000090194 0.000009515 0.000121808 16 1 0.000031147 -0.000001247 -0.000015698 17 1 -0.000135359 0.000021531 -0.000215300 18 1 -0.000010555 -0.000035139 -0.000076111 19 6 -0.000156276 0.000284607 -0.000150045 20 1 -0.000326290 0.000171948 -0.000256812 21 1 0.000125202 -0.000096289 0.000019998 22 1 -0.000045358 0.000048411 0.000003897 23 6 0.000323493 0.000406899 0.000022242 24 1 0.000873596 -0.000072438 -0.000173730 25 6 -0.000052629 -0.000506430 0.000096587 26 1 0.000083450 -0.000286149 0.000123883 27 1 -0.000120666 0.000016587 0.000036051 28 1 0.000004941 -0.000050929 0.000122411 29 6 0.000187677 -0.000002836 -0.000158194 30 1 0.000090120 -0.000100526 -0.000207636 31 1 0.000102500 -0.000143606 -0.000035996 32 1 0.000068643 -0.000025782 0.000106021 33 6 0.000843628 0.001150795 -0.001392621 34 6 -0.001206490 -0.000338112 0.000030231 35 6 0.000099630 -0.000592531 -0.000064658 36 1 0.000238851 0.000030040 0.000091535 37 6 -0.000155071 0.000207872 -0.000043250 38 1 0.000056799 -0.000085081 -0.000013948 39 6 -0.000626342 0.000063332 0.000479639 40 1 -0.000232020 0.000017972 -0.000328141 41 6 0.000482576 -0.001381380 -0.000381722 42 6 0.000522463 0.000103541 -0.000318620 43 1 -0.000120352 -0.000137924 0.000379219 44 6 -0.000334990 -0.000258950 0.000120180 45 1 -0.000198691 0.000174694 0.000022714 46 1 0.000087482 0.000013449 -0.000055421 47 1 0.000204251 0.000084005 -0.000155431 48 6 0.000065859 -0.000160745 -0.000002422 49 1 -0.000155596 0.000146199 -0.000136225 50 1 -0.000076357 -0.000066109 0.000017329 51 1 0.000018604 -0.000007133 0.000170940 52 6 0.000104440 0.000272362 0.000205674 53 1 -0.000246047 -0.000037542 0.000039105 54 6 -0.000061209 0.000046240 -0.000154292 55 1 0.000190364 0.000230819 0.000014829 56 1 0.000070561 -0.000005832 0.000010613 57 1 0.000119249 0.000104093 0.000360224 58 6 -0.000000042 -0.000227282 0.000147120 59 1 -0.000282136 0.000285028 -0.000088710 60 1 -0.000031111 0.000018820 -0.000003858 61 1 -0.000027792 0.000063233 0.000070845 62 6 0.000582520 -0.000723625 -0.000491663 63 6 0.000944286 -0.000173856 0.000139303 64 6 -0.000020547 -0.000321374 0.000289941 65 1 0.000133028 0.000132960 0.000177393 66 6 0.000034100 0.000076136 0.000010528 67 1 0.000001264 0.000081931 -0.000075178 68 6 -0.000003550 0.000246852 0.000152915 69 1 -0.000079618 -0.000079176 0.000038955 70 6 -0.000268637 -0.000226626 -0.000280898 71 6 -0.000757621 0.000559758 -0.000205169 72 1 0.000184698 0.000049050 0.000100892 73 6 -0.000316147 -0.000509050 -0.000419732 74 1 -0.000102945 0.000075070 -0.000085890 75 1 0.000307060 0.000371241 0.000340087 76 1 -0.000159094 -0.000149252 -0.000103086 77 6 0.000224802 0.000174679 -0.000396041 78 1 -0.000080122 -0.000772110 -0.000304425 79 1 0.000175899 -0.000077789 0.000201368 80 1 0.000123352 -0.000139653 0.000207384 81 6 0.000314134 -0.000297636 0.000315900 82 1 -0.000120691 -0.000116445 -0.000055162 83 6 -0.001542946 -0.000335654 -0.002070745 84 6 0.000621588 -0.000598562 0.000407623 85 6 0.000008181 0.000696987 0.000102007 86 1 -0.000144959 0.000076253 -0.000044656 87 6 0.000154285 -0.000438583 -0.000443325 88 1 -0.000057584 0.000099613 -0.000026384 89 6 0.000632654 -0.000325498 0.000681275 90 1 0.000011267 -0.000076730 0.000194430 91 6 -0.000194730 0.000689943 -0.000052555 92 6 -0.000364023 0.000077736 -0.000212982 93 1 0.000071889 0.000533423 -0.000272155 94 6 0.000410993 0.000134969 0.000042027 95 1 -0.000037871 -0.000191071 -0.000060204 96 1 -0.000027789 -0.000127957 0.000171631 97 1 -0.000278331 0.000189423 -0.000295393 98 6 0.000274513 -0.000158804 0.000239709 99 1 -0.000221079 0.000127378 -0.000070764 100 1 0.000010418 0.000043734 0.000011854 101 1 -0.000105805 0.000074177 0.000198578 102 6 0.000201701 -0.000126133 0.000089091 103 1 0.000347920 -0.000081902 0.000119917 104 6 -0.000209003 -0.000114534 -0.000102438 105 1 0.000115287 0.000002112 -0.000154810 106 1 0.000016477 0.000017770 0.000049721 107 1 -0.000015072 0.000034020 0.000095477 108 6 -0.000050166 0.000402935 0.000144315 109 1 -0.000137709 0.000099854 0.000060133 110 1 0.000042246 0.000016138 0.000057802 111 1 -0.000047367 -0.000064732 0.000034474 112 6 -0.000003614 0.000308015 -0.000030507 113 1 -0.000081157 0.000095225 -0.000076040 114 1 0.000201277 -0.000049081 0.000163331 115 1 0.000049921 0.000056875 0.000210125 116 6 0.000012517 -0.000099199 -0.000201940 117 1 -0.000025813 -0.000007341 0.000015220 118 1 -0.000025057 0.000014568 0.000021059 119 1 -0.000011058 0.000044903 -0.000028475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222358 RMS 0.000362717 Leave Link 716 at Fri Oct 6 23:43:52 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007527538 RMS 0.000667157 Search for a local minimum. Step number 15 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66716D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 11 10 12 14 13 15 ITU= 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00234 0.00238 0.00241 Eigenvalues --- 0.00242 0.00253 0.00299 0.00333 0.00350 Eigenvalues --- 0.00366 0.00379 0.00390 0.00403 0.00415 Eigenvalues --- 0.00445 0.00721 0.01015 0.01133 0.01182 Eigenvalues --- 0.01242 0.01256 0.01271 0.01283 0.01290 Eigenvalues --- 0.01332 0.01361 0.01442 0.01576 0.01705 Eigenvalues --- 0.01747 0.01893 0.01920 0.01975 0.01993 Eigenvalues --- 0.02012 0.02102 0.02110 0.02114 0.02117 Eigenvalues --- 0.02123 0.02124 0.02135 0.02137 0.02150 Eigenvalues --- 0.02159 0.02163 0.02166 0.02179 0.02187 Eigenvalues --- 0.02197 0.02202 0.02207 0.03552 0.03596 Eigenvalues --- 0.03603 0.03630 0.03639 0.03688 0.03736 Eigenvalues --- 0.03775 0.04619 0.04740 0.04837 0.04861 Eigenvalues --- 0.04866 0.04874 0.04897 0.04909 0.04921 Eigenvalues --- 0.05257 0.05301 0.05318 0.05370 0.05378 Eigenvalues --- 0.05385 0.05399 0.05421 0.05445 0.05449 Eigenvalues --- 0.05456 0.05460 0.05465 0.05466 0.05468 Eigenvalues --- 0.05476 0.05479 0.05485 0.05490 0.05520 Eigenvalues --- 0.05534 0.05542 0.05546 0.05547 0.05553 Eigenvalues --- 0.05557 0.05559 0.05561 0.05562 0.05570 Eigenvalues --- 0.05574 0.05575 0.05583 0.05585 0.05590 Eigenvalues --- 0.05592 0.05598 0.05608 0.05633 0.05757 Eigenvalues --- 0.06771 0.07319 0.07669 0.08405 0.09638 Eigenvalues --- 0.10989 0.11905 0.13035 0.13972 0.14346 Eigenvalues --- 0.15257 0.15816 0.15896 0.15933 0.15991 Eigenvalues --- 0.15992 0.15994 0.15994 0.15995 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16014 0.16023 0.16037 0.16052 0.16062 Eigenvalues --- 0.16311 0.16482 0.16617 0.16820 0.16864 Eigenvalues --- 0.16896 0.16960 0.17071 0.17491 0.17829 Eigenvalues --- 0.18199 0.18269 0.18335 0.18349 0.18432 Eigenvalues --- 0.18460 0.18551 0.19235 0.20488 0.21896 Eigenvalues --- 0.22086 0.22092 0.22238 0.23107 0.23393 Eigenvalues --- 0.23426 0.23441 0.23684 0.24208 0.24759 Eigenvalues --- 0.24818 0.24835 0.24860 0.24896 0.24932 Eigenvalues --- 0.24949 0.24970 0.25089 0.27418 0.27930 Eigenvalues --- 0.28058 0.28143 0.28225 0.28299 0.28313 Eigenvalues --- 0.28323 0.28332 0.28342 0.28359 0.28394 Eigenvalues --- 0.28412 0.28504 0.28528 0.28547 0.28610 Eigenvalues --- 0.28737 0.29176 0.29346 0.29521 0.29585 Eigenvalues --- 0.29610 0.29706 0.29779 0.30835 0.32712 Eigenvalues --- 0.33746 0.33747 0.33781 0.33785 0.33788 Eigenvalues --- 0.33793 0.33797 0.33805 0.33808 0.33810 Eigenvalues --- 0.33811 0.33812 0.33823 0.33830 0.33839 Eigenvalues --- 0.33841 0.33852 0.33853 0.33871 0.33874 Eigenvalues --- 0.33879 0.33884 0.33892 0.33894 0.33899 Eigenvalues --- 0.33901 0.33906 0.33916 0.33924 0.33928 Eigenvalues --- 0.33931 0.33932 0.33951 0.33980 0.34007 Eigenvalues --- 0.34017 0.34027 0.34032 0.34048 0.34066 Eigenvalues --- 0.34079 0.34084 0.34091 0.34132 0.34150 Eigenvalues --- 0.34159 0.34258 0.34286 0.34311 0.34348 Eigenvalues --- 0.34391 0.34399 0.34638 0.34768 0.34855 Eigenvalues --- 0.34915 0.34917 0.34919 0.34921 0.34931 Eigenvalues --- 0.34986 0.34994 0.35014 0.35040 0.35068 Eigenvalues --- 0.35136 0.35152 0.36125 0.36453 0.38490 Eigenvalues --- 0.39142 0.39728 0.39803 0.40255 0.40665 Eigenvalues --- 0.42336 0.42755 0.42971 0.43163 0.44386 Eigenvalues --- 0.45165 0.45185 0.45249 0.45267 0.45309 Eigenvalues --- 0.45524 0.45567 0.45644 0.46631 0.46782 Eigenvalues --- 0.46791 0.46985 0.75466 0.86416 0.95629 Eigenvalues --- 1.13298 RFO step: Lambda=-2.14626177D-03 EMin= 1.89977806D-03 Quartic linear search produced a step of 0.11673. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.11894923 RMS(Int)= 0.00105415 Iteration 2 RMS(Cart)= 0.00434489 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 ITry= 1 IFail=0 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75805 0.00091 -0.00031 -0.00732 -0.00762 4.75042 R2 3.77728 0.00107 -0.00019 -0.00444 -0.00463 3.77265 R3 3.78796 0.00048 0.00023 -0.00885 -0.00861 3.77934 R4 4.73000 0.00000 -0.00071 -0.01587 -0.01657 4.71343 R5 3.77624 0.00191 0.00014 0.00624 0.00637 3.78262 R6 3.78453 0.00065 0.00004 -0.00913 -0.00909 3.77544 R7 2.67987 0.00174 -0.00011 -0.00196 -0.00208 2.67779 R8 2.69462 -0.00185 -0.00003 -0.00264 -0.00267 2.69195 R9 2.65182 0.00035 -0.00002 0.00021 0.00019 2.65201 R10 2.88228 0.00005 0.00001 0.00044 0.00045 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-0.24938 0.00033 -0.00035 0.01697 0.01662 -0.23276 D178 -2.29921 0.00010 -0.00052 0.01398 0.01345 -2.28576 D179 1.81245 0.00108 -0.00009 0.02160 0.02151 1.83395 D180 2.91156 0.00029 0.00000 0.02186 0.02186 2.93341 D181 0.86173 0.00006 -0.00018 0.01886 0.01868 0.88041 D182 -1.30980 0.00104 0.00026 0.02648 0.02674 -1.28306 D183 3.14107 0.00012 0.00020 0.00399 0.00418 -3.13793 D184 0.03072 0.00022 0.00013 0.00309 0.00322 0.03395 D185 0.01168 -0.00004 -0.00007 -0.00147 -0.00155 0.01013 D186 -3.09867 0.00006 -0.00014 -0.00237 -0.00251 -3.10118 D187 3.08357 -0.00027 -0.00012 -0.00270 -0.00282 3.08074 D188 -0.04955 -0.00004 0.00001 0.00109 0.00111 -0.04844 D189 -0.02676 -0.00017 -0.00018 -0.00360 -0.00379 -0.03055 D190 3.12331 0.00006 -0.00005 0.00019 0.00014 3.12345 D191 -0.01830 -0.00018 -0.00008 -0.00275 -0.00284 -0.02114 D192 3.06657 -0.00055 -0.00009 -0.00461 -0.00471 3.06186 D193 3.13169 0.00005 0.00005 0.00100 0.00105 3.13273 D194 -0.06663 -0.00032 0.00004 -0.00085 -0.00082 -0.06745 D195 -0.06186 -0.00014 0.00016 -0.00281 -0.00265 -0.06451 D196 -2.13016 -0.00034 0.00026 -0.00165 -0.00138 -2.13154 D197 1.97394 -0.00023 0.00021 -0.00256 -0.00235 1.97159 D198 3.13973 0.00020 0.00016 -0.00097 -0.00081 3.13892 D199 1.07143 0.00000 0.00027 0.00019 0.00046 1.07189 D200 -1.10766 0.00011 0.00022 -0.00073 -0.00051 -1.10816 D201 -1.16953 -0.00011 -0.00011 -0.00334 -0.00345 -1.17298 D202 3.02252 -0.00008 -0.00013 -0.00335 -0.00349 3.01903 D203 0.93727 0.00008 -0.00004 -0.00183 -0.00187 0.93540 D204 3.03130 -0.00008 -0.00027 -0.00628 -0.00655 3.02475 D205 0.94017 -0.00005 -0.00029 -0.00629 -0.00659 0.93358 D206 -1.14508 0.00011 -0.00020 -0.00477 -0.00497 -1.15005 D207 1.00179 -0.00022 -0.00048 -0.01008 -0.01057 0.99122 D208 -1.08934 -0.00019 -0.00051 -0.01009 -0.01060 -1.09995 D209 3.10860 -0.00003 -0.00042 -0.00857 -0.00899 3.09961 D210 -1.00638 0.00005 -0.00022 -0.00327 -0.00349 -1.00987 D211 -3.10266 -0.00011 -0.00030 -0.00522 -0.00551 -3.10817 D212 1.08459 0.00013 -0.00026 -0.00359 -0.00384 1.08076 D213 1.07269 0.00014 -0.00009 -0.00095 -0.00103 1.07166 D214 -1.02359 -0.00002 -0.00017 -0.00289 -0.00306 -1.02665 D215 -3.11952 0.00022 -0.00012 -0.00126 -0.00138 -3.12090 D216 3.08533 -0.00015 0.00000 0.00033 0.00033 3.08566 D217 0.98905 -0.00031 -0.00007 -0.00161 -0.00170 0.98735 D218 -1.10688 -0.00007 -0.00003 0.00002 -0.00002 -1.10690 D219 -3.12556 -0.00002 -0.00046 -0.01177 -0.01223 -3.13779 D220 1.06671 0.00000 -0.00048 -0.01245 -0.01293 1.05379 D221 -1.04073 -0.00009 -0.00038 -0.01130 -0.01168 -1.05241 D222 1.06710 -0.00007 -0.00044 -0.01120 -0.01164 1.05546 D223 -1.02381 -0.00005 -0.00046 -0.01188 -0.01234 -1.03614 D224 -3.13125 -0.00014 -0.00036 -0.01073 -0.01109 3.14085 D225 -0.95530 -0.00011 -0.00046 -0.01178 -0.01224 -0.96754 D226 -3.04621 -0.00009 -0.00048 -0.01246 -0.01294 -3.05915 D227 1.12953 -0.00018 -0.00038 -0.01131 -0.01169 1.11784 D228 -0.98261 0.00029 -0.00009 -0.00044 -0.00052 -0.98313 D229 -3.08214 0.00029 -0.00007 -0.00021 -0.00029 -3.08243 D230 1.11290 0.00030 -0.00009 -0.00033 -0.00041 1.11249 D231 1.08026 -0.00009 0.00006 0.00095 0.00101 1.08127 D232 -1.01927 -0.00008 0.00008 0.00117 0.00125 -1.01802 D233 -3.10741 -0.00008 0.00006 0.00106 0.00112 -3.10629 D234 3.10608 -0.00019 0.00009 0.00217 0.00225 3.10833 D235 1.00655 -0.00019 0.00010 0.00239 0.00249 1.00904 D236 -1.08159 -0.00018 0.00009 0.00228 0.00237 -1.07923 D237 -3.10834 0.00029 0.00046 0.00849 0.00891 -3.09943 D238 0.09466 0.00070 -0.00035 0.00322 0.00284 0.09750 D239 0.08969 -0.00011 -0.00030 -0.00666 -0.00697 0.08272 D240 -2.99049 0.00030 -0.00111 -0.01193 -0.01305 -3.00354 D241 3.11046 -0.00050 -0.00055 -0.01122 -0.01182 3.09864 D242 -0.03866 -0.00022 -0.00037 -0.00703 -0.00745 -0.04611 D243 -0.08466 -0.00006 0.00017 0.00281 0.00300 -0.08166 D244 3.04940 0.00023 0.00035 0.00700 0.00736 3.05677 D245 3.12591 0.00020 -0.00006 0.00232 0.00225 3.12816 D246 -0.03072 0.00014 0.00016 0.00510 0.00525 -0.02547 D247 -0.07295 -0.00013 0.00071 0.00722 0.00792 -0.06504 D248 3.05361 -0.00019 0.00093 0.01000 0.01091 3.06452 D249 -0.06357 -0.00010 0.00005 0.00978 0.00982 -0.05375 D250 -2.13043 -0.00018 0.00046 0.01623 0.01669 -2.11374 D251 1.97622 -0.00023 0.00023 0.00955 0.00979 1.98600 D252 3.13873 0.00028 -0.00076 0.00461 0.00385 -3.14061 D253 1.07187 0.00020 -0.00034 0.01106 0.01072 1.08259 D254 -1.10467 0.00015 -0.00057 0.00438 0.00382 -1.10086 D255 3.13283 -0.00003 -0.00016 -0.00263 -0.00278 3.13005 D256 -0.03289 -0.00007 0.00010 0.00051 0.00061 -0.03228 D257 -0.02393 -0.00009 0.00007 0.00019 0.00025 -0.02368 D258 3.09354 -0.00013 0.00033 0.00332 0.00364 3.09718 D259 -3.10149 -0.00007 -0.00025 -0.00410 -0.00436 -3.10584 D260 0.03833 -0.00010 -0.00023 -0.00454 -0.00476 0.03357 D261 0.01598 -0.00012 0.00001 -0.00097 -0.00097 0.01501 D262 -3.12740 -0.00014 0.00003 -0.00140 -0.00137 -3.12877 D263 0.02010 0.00018 0.00009 0.00282 0.00291 0.02300 D264 -3.11433 -0.00010 -0.00008 -0.00115 -0.00124 -3.11558 D265 -3.12327 0.00016 0.00011 0.00239 0.00251 -3.12076 D266 0.02549 -0.00012 -0.00005 -0.00158 -0.00164 0.02384 D267 -0.20281 0.00020 0.00065 0.01891 0.01956 -0.18324 D268 -2.24400 0.00012 0.00058 0.01860 0.01918 -2.22482 D269 1.85440 0.00039 0.00055 0.01851 0.01905 1.87346 D270 2.93131 0.00049 0.00083 0.02307 0.02390 2.95521 D271 0.89011 0.00040 0.00076 0.02275 0.02352 0.91363 D272 -1.29467 0.00067 0.00073 0.02266 0.02339 -1.27128 D273 -1.04793 0.00006 -0.00027 -0.00794 -0.00821 -1.05614 D274 -3.13238 -0.00001 -0.00038 -0.01007 -0.01044 3.14036 D275 1.05905 0.00010 -0.00034 -0.00904 -0.00937 1.04968 D276 -3.13467 -0.00008 -0.00008 -0.00435 -0.00443 -3.13910 D277 1.06406 -0.00016 -0.00018 -0.00648 -0.00666 1.05740 D278 -1.02769 -0.00004 -0.00015 -0.00544 -0.00560 -1.03329 D279 1.12102 -0.00016 -0.00016 -0.00564 -0.00580 1.11522 D280 -0.96343 -0.00024 -0.00027 -0.00777 -0.00804 -0.97147 D281 -3.05518 -0.00012 -0.00023 -0.00674 -0.00697 -3.06215 D282 -0.96604 0.00011 -0.00024 -0.00418 -0.00441 -0.97045 D283 -3.05953 0.00003 -0.00025 -0.00451 -0.00476 -3.06429 D284 1.13200 -0.00001 -0.00029 -0.00561 -0.00590 1.12610 D285 1.09621 -0.00001 -0.00003 -0.00339 -0.00343 1.09277 D286 -0.99729 -0.00010 -0.00005 -0.00373 -0.00378 -1.00107 D287 -3.08895 -0.00013 -0.00008 -0.00483 -0.00492 -3.09386 D288 3.12508 -0.00001 -0.00014 -0.00397 -0.00412 3.12096 D289 1.03159 -0.00010 -0.00016 -0.00431 -0.00447 1.02712 D290 -1.06007 -0.00013 -0.00019 -0.00541 -0.00560 -1.06568 D291 -1.16911 0.00004 0.00013 0.00457 0.00470 -1.16441 D292 3.02890 0.00003 0.00009 0.00406 0.00414 3.03304 D293 0.93769 -0.00002 0.00007 0.00342 0.00349 0.94118 D294 3.05104 0.00006 0.00014 0.00512 0.00526 3.05630 D295 0.96586 0.00005 0.00010 0.00461 0.00471 0.97057 D296 -1.12534 0.00000 0.00008 0.00397 0.00405 -1.12129 D297 1.01521 0.00012 0.00001 0.00318 0.00319 1.01840 D298 -1.06997 0.00011 -0.00003 0.00267 0.00263 -1.06734 D299 3.12201 0.00005 -0.00005 0.00203 0.00197 3.12398 D300 -1.03239 -0.00014 0.00006 -0.00113 -0.00108 -1.03346 D301 -3.13361 -0.00013 0.00006 -0.00108 -0.00102 -3.13463 D302 1.05991 -0.00011 0.00003 -0.00125 -0.00122 1.05869 D303 1.03326 0.00002 -0.00007 -0.00174 -0.00181 1.03146 D304 -1.06795 0.00003 -0.00007 -0.00169 -0.00176 -1.06971 D305 3.12556 0.00005 -0.00010 -0.00185 -0.00195 3.12361 D306 3.05511 0.00006 0.00013 0.00098 0.00111 3.05622 D307 0.95389 0.00007 0.00013 0.00103 0.00116 0.95505 D308 -1.13578 0.00008 0.00010 0.00086 0.00096 -1.13482 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.488697 0.001800 NO RMS Displacement 0.120375 0.001200 NO Predicted change in Energy=-6.401977D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 6 23:43:53 2017, MaxMem= 2147483648 cpu: 8.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.25D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.897674 -0.387977 0.652729 2 33 0 -1.712238 0.031473 0.520162 3 32 0 0.114174 -0.415608 -1.118607 4 6 0 3.604880 -1.277418 0.123614 5 6 0 3.585801 -2.443840 -0.680788 6 6 0 4.804393 -3.032881 -1.051660 7 1 0 4.791732 -3.909132 -1.697040 8 6 0 6.018735 -2.523211 -0.604916 9 1 0 6.955396 -2.991351 -0.903833 10 6 0 6.025987 -1.425913 0.254864 11 1 0 6.975107 -1.059321 0.637566 12 6 0 4.838745 -0.789881 0.642405 13 6 0 2.305556 -3.093353 -1.196713 14 1 0 1.448668 -2.658616 -0.668601 15 6 0 2.249085 -4.607438 -0.917683 16 1 0 2.998837 -5.158445 -1.500775 17 1 0 1.258137 -4.994307 -1.191804 18 1 0 2.423232 -4.814630 0.146020 19 6 0 2.112971 -2.798258 -2.697720 20 1 0 2.111257 -1.716723 -2.889081 21 1 0 1.158888 -3.211089 -3.053971 22 1 0 2.929873 -3.245110 -3.281429 23 6 0 4.913761 0.304916 1.706144 24 1 0 4.094798 1.010145 1.553634 25 6 0 6.200898 1.147201 1.672122 26 1 0 7.081318 0.566792 1.980042 27 1 0 6.099021 1.988537 2.369764 28 1 0 6.383518 1.551288 0.667966 29 6 0 4.718634 -0.336784 3.098009 30 1 0 3.760285 -0.869669 3.148704 31 1 0 4.732113 0.433210 3.882347 32 1 0 5.525094 -1.055442 3.300035 33 6 0 2.233941 1.554712 0.317092 34 6 0 2.930349 2.039203 -0.820895 35 6 0 3.119797 3.423380 -0.947721 36 1 0 3.670063 3.801547 -1.808156 37 6 0 2.606164 4.317156 -0.010444 38 1 0 2.771108 5.387328 -0.126116 39 6 0 1.856896 3.835281 1.060538 40 1 0 1.422901 4.535179 1.771348 41 6 0 1.647466 2.460618 1.237581 42 6 0 3.442066 1.162483 -1.960539 43 1 0 3.220051 0.118620 -1.736740 44 6 0 4.967324 1.272278 -2.138838 45 1 0 5.259588 2.301709 -2.388510 46 1 0 5.299001 0.615754 -2.954532 47 1 0 5.489968 0.971471 -1.223043 48 6 0 2.708814 1.499281 -3.276292 49 1 0 1.624084 1.390892 -3.149857 50 1 0 3.037313 0.818475 -4.073989 51 1 0 2.920613 2.529197 -3.595123 52 6 0 0.813689 2.000035 2.431345 53 1 0 0.489751 0.966883 2.249007 54 6 0 -0.477134 2.819614 2.620308 55 1 0 -0.263274 3.854267 2.921331 56 1 0 -1.089265 2.360478 3.407357 57 1 0 -1.066061 2.843035 1.696926 58 6 0 1.668361 1.994443 3.712810 59 1 0 2.542584 1.341811 3.594504 60 1 0 1.078948 1.637108 4.568672 61 1 0 2.023953 3.010420 3.935919 62 6 0 -3.049646 1.430659 0.009945 63 6 0 -2.716448 2.548576 -0.799837 64 6 0 -3.741315 3.419400 -1.199789 65 1 0 -3.496682 4.254124 -1.853589 66 6 0 -5.055603 3.244248 -0.774722 67 1 0 -5.835603 3.930720 -1.100655 68 6 0 -5.353069 2.203799 0.099904 69 1 0 -6.365806 2.092109 0.483202 70 6 0 -4.369507 1.295349 0.515826 71 6 0 -1.307350 2.857304 -1.298500 72 1 0 -0.586729 2.239822 -0.749425 73 6 0 -0.892996 4.320286 -1.047406 74 1 0 -1.485592 5.018692 -1.653200 75 1 0 0.164366 4.448206 -1.309716 76 1 0 -1.020486 4.589280 0.007914 77 6 0 -1.179389 2.513734 -2.794529 78 1 0 -1.417206 1.458091 -2.979260 79 1 0 -0.157170 2.703380 -3.145712 80 1 0 -1.873127 3.129052 -3.384557 81 6 0 -4.782779 0.259055 1.559359 82 1 0 -3.926983 -0.380045 1.787454 83 6 0 -2.709024 -1.636196 0.054542 84 6 0 -3.376721 -1.793051 -1.185164 85 6 0 -4.096875 -2.975231 -1.413302 86 1 0 -4.622875 -3.096890 -2.358951 87 6 0 -4.138366 -3.993764 -0.464177 88 1 0 -4.712244 -4.899051 -0.656717 89 6 0 -3.420673 -3.857007 0.722196 90 1 0 -3.424139 -4.665401 1.451212 91 6 0 -2.687892 -2.692766 0.995529 92 6 0 -3.308109 -0.783135 -2.326158 93 1 0 -2.719290 0.076097 -2.003505 94 6 0 -4.696223 -0.246343 -2.717408 95 1 0 -5.352886 -1.060677 -3.053773 96 1 0 -4.602153 0.476564 -3.539017 97 1 0 -5.168933 0.256163 -1.864846 98 6 0 -2.574913 -1.395422 -3.539064 99 1 0 -1.577771 -1.754520 -3.246427 100 1 0 -2.457392 -0.640871 -4.329410 101 1 0 -3.137501 -2.243486 -3.952988 102 6 0 -1.897137 -2.626609 2.300409 103 1 0 -1.242115 -1.745898 2.262378 104 6 0 -0.971880 -3.846159 2.481679 105 1 0 -1.546121 -4.772377 2.617317 106 1 0 -0.343158 -3.706627 3.371306 107 1 0 -0.319271 -3.971019 1.608397 108 6 0 -2.837261 -2.453711 3.509109 109 1 0 -3.434231 -1.537109 3.418519 110 1 0 -2.258410 -2.400139 4.441644 111 1 0 -3.528298 -3.305484 3.579583 112 6 0 -5.908474 -0.663265 1.059090 113 1 0 -6.174793 -1.387140 1.841033 114 1 0 -5.588629 -1.215195 0.168605 115 1 0 -6.808571 -0.085286 0.809303 116 6 0 -5.173910 0.955998 2.880107 117 1 0 -4.352728 1.585517 3.247380 118 1 0 -5.412125 0.204501 3.645785 119 1 0 -6.056633 1.594427 2.740637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759295 0.0430253 0.0376523 Leave Link 202 at Fri Oct 6 23:43:54 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11050.1871549274 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3306588821 Hartrees. Nuclear repulsion after empirical dispersion term = 11049.8564960453 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Oct 6 23:43:54 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.66D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.55D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.7901881949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1508 1516 1539 1540 1553 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Fri Oct 6 23:51:19 2017, MaxMem= 2147483648 cpu: 3557.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 6 23:51:20 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001987 0.007119 0.001400 Ang= -0.86 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25969300075 Leave Link 401 at Fri Oct 6 23:52:03 2017, MaxMem= 2147483648 cpu: 340.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.18594403492 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.18594403492 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-02 BMatP= 8.63D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.47D-04 MaxDP=1.23D-02 OVMax= 4.00D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.47D-04 CP: 1.00D+00 E= -8421.21840623003 Delta-E= -0.032462195104 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21840623003 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 8.63D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.181D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D-01 0.982D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=1.21D-02 DE=-3.25D-02 OVMax= 4.77D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.31D-05 CP: 1.00D+00 9.08D-01 E= -8421.21561228369 Delta-E= 0.002793946336 Rises=F Damp=F DIIS: error= 6.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21840623003 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 6.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.52D-03 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.347D-03 0.731D+00 0.270D+00 Coeff-En: 0.000D+00 0.810D+00 0.190D+00 Coeff: -0.961D-04 0.788D+00 0.212D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=9.63D-03 DE= 2.79D-03 OVMax= 4.52D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 9.46D-01 4.54D-01 E= -8421.21873116677 Delta-E= -0.003118883076 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21873116677 IErMin= 4 ErrMin= 1.68D-04 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: -0.149D-02 0.490D+00 0.124D+00 0.388D+00 Coeff-En: 0.000D+00 0.285D+00 0.000D+00 0.715D+00 Coeff: -0.149D-02 0.489D+00 0.124D+00 0.388D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=3.43D-03 DE=-3.12D-03 OVMax= 1.70D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 8.36D-06 CP: 1.00D+00 9.64D-01 3.59D-01 2.84D-01 E= -8421.21885811707 Delta-E= -0.000126950297 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21885811707 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.110D-02 0.299D+00 0.597D-01 0.337D+00 0.306D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: -0.110D-02 0.298D+00 0.596D-01 0.337D+00 0.306D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=2.15D-03 DE=-1.27D-04 OVMax= 1.13D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 9.66D-01 3.24D-01 5.19D-01 4.14D-01 E= -8421.21890749104 Delta-E= -0.000049373972 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21890749104 IErMin= 6 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-03 0.120D+00 0.189D-01 0.167D+00 0.227D+00 0.468D+00 Coeff: -0.481D-03 0.120D+00 0.189D-01 0.167D+00 0.227D+00 0.468D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=3.60D-04 DE=-4.94D-05 OVMax= 1.81D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22067182903 Delta-E= -0.001764337994 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22067182903 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 4.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=3.60D-04 DE=-1.76D-03 OVMax= 1.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -8421.22067789474 Delta-E= -0.000006065708 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22067789474 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 4.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00 0.715D+00 Coeff: 0.285D+00 0.715D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=9.57D-04 DE=-6.07D-06 OVMax= 4.96D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 1.00D+00 E= -8421.22066586865 Delta-E= 0.000012026092 Rises=F Damp=F DIIS: error= 7.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22067789474 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01 0.641D+00 0.329D+00 Coeff: 0.298D-01 0.641D+00 0.329D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.14D-03 DE= 1.20D-05 OVMax= 5.64D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.02D+00 1.88D-01 E= -8421.22068002856 Delta-E= -0.000014159912 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22068002856 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-06 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03 0.468D+00 0.271D+00 0.262D+00 Coeff: -0.393D-03 0.468D+00 0.271D+00 0.262D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.83D-04 DE=-1.42D-05 OVMax= 2.47D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 1.00D+00 1.02D+00 4.05D-01 3.29D-01 E= -8421.22068206280 Delta-E= -0.000002034241 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22068206280 IErMin= 5 ErrMin= 6.78D-06 ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-07 BMatP= 6.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.276D+00 0.166D+00 0.211D+00 0.352D+00 Coeff: -0.442D-02 0.276D+00 0.166D+00 0.211D+00 0.352D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=1.16D-04 DE=-2.03D-06 OVMax= 5.52D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.02D+00 3.60D-01 4.29D-01 6.53D-01 E= -8421.22068221890 Delta-E= -0.000000156095 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22068221890 IErMin= 6 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 5.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.103D+00 0.644D-01 0.102D+00 0.268D+00 0.466D+00 Coeff: -0.270D-02 0.103D+00 0.644D-01 0.102D+00 0.268D+00 0.466D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=3.99D-05 DE=-1.56D-07 OVMax= 8.49D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.02D+00 3.65D-01 4.11D-01 6.67D-01 CP: 6.66D-01 E= -8421.22068223392 Delta-E= -0.000000015028 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22068223392 IErMin= 7 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-09 BMatP= 6.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.204D-01 0.139D-01 0.303D-01 0.118D+00 0.331D+00 Coeff-Com: 0.488D+00 Coeff: -0.104D-02 0.204D-01 0.139D-01 0.303D-01 0.118D+00 0.331D+00 Coeff: 0.488D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.26D-05 DE=-1.50D-08 OVMax= 2.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.02D+00 3.65D-01 4.14D-01 6.80D-01 CP: 7.67D-01 7.86D-01 E= -8421.22068223754 Delta-E= -0.000000003616 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22068223754 IErMin= 8 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 9.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03-0.919D-03 0.183D-03 0.637D-02 0.430D-01 0.163D+00 Coeff-Com: 0.337D+00 0.451D+00 Coeff: -0.330D-03-0.919D-03 0.183D-03 0.637D-02 0.430D-01 0.163D+00 Coeff: 0.337D+00 0.451D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.95D-06 DE=-3.62D-09 OVMax= 7.81D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.02D+00 3.66D-01 4.16D-01 6.91D-01 CP: 7.80D-01 8.08D-01 7.97D-01 E= -8421.22068223749 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22068223754 IErMin= 9 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04-0.488D-02-0.276D-02-0.137D-02 0.633D-02 0.487D-01 Coeff-Com: 0.140D+00 0.323D+00 0.490D+00 Coeff: -0.414D-04-0.488D-02-0.276D-02-0.137D-02 0.633D-02 0.487D-01 Coeff: 0.140D+00 0.323D+00 0.490D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=1.09D-06 DE= 5.09D-11 OVMax= 4.15D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 1.00D+00 1.02D+00 3.66D-01 4.17D-01 6.93D-01 CP: 7.81D-01 8.36D-01 8.65D-01 8.26D-01 E= -8421.22068223783 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22068223783 IErMin=10 ErrMin= 8.75D-08 ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-04-0.353D-02-0.222D-02-0.287D-02-0.796D-02-0.894D-02 Coeff-Com: 0.129D-01 0.121D+00 0.366D+00 0.525D+00 Coeff: 0.617D-04-0.353D-02-0.222D-02-0.287D-02-0.796D-02-0.894D-02 Coeff: 0.129D-01 0.121D+00 0.366D+00 0.525D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=7.56D-07 DE=-3.38D-10 OVMax= 2.85D-06 SCF Done: E(UB97D) = -8421.22068224 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 = 0.000000000000E+00 KE= 8.403824773914D+03 PE=-4.210695904196D+04 EE= 1.423205708976D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0070, after 2.0000 Leave Link 502 at Sat Oct 7 00:08:41 2017, MaxMem= 2147483648 cpu: 7952.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 00:08:43 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 00:08:43 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 00:10:40 2017, MaxMem= 2147483648 cpu: 937.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.36490082D-02 6.66555548D-02-2.11515172D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001953895 0.001038916 0.003149406 2 33 0.001083792 -0.000587045 0.000192433 3 32 0.000991841 -0.000878594 -0.000973551 4 6 -0.000103670 -0.000427192 -0.000610596 5 6 -0.000264416 0.000382890 -0.000145478 6 6 0.000303628 0.000155973 -0.000127340 7 1 0.000000089 0.000013189 0.000041423 8 6 0.000063961 -0.000270228 0.000169558 9 1 -0.000016187 -0.000020642 0.000002707 10 6 0.000047438 0.000296944 0.000042943 11 1 -0.000012343 0.000228052 -0.000167471 12 6 -0.000029401 0.001018275 0.000783134 13 6 -0.000411127 0.000267229 -0.000587446 14 1 -0.000699591 0.001002405 0.000000386 15 6 -0.000031060 0.000179515 0.000110019 16 1 -0.000177015 -0.000118368 -0.000063999 17 1 -0.000114388 -0.000004603 -0.000143392 18 1 0.000053295 0.000059778 -0.000000783 19 6 -0.000028762 0.000134072 -0.000043294 20 1 -0.000173611 0.000085130 -0.000145153 21 1 -0.000221241 -0.000060119 0.000152608 22 1 0.000006242 0.000073699 0.000030863 23 6 -0.000328104 0.000044704 -0.000029600 24 1 0.000608966 -0.000019540 -0.000494354 25 6 -0.000133615 -0.000322573 0.000168862 26 1 0.000103721 -0.000168194 0.000066367 27 1 -0.000067443 0.000075245 0.000002550 28 1 -0.000269013 -0.000131586 0.000743190 29 6 -0.000314808 -0.000030427 -0.000212134 30 1 0.000080301 0.000067108 -0.000057542 31 1 -0.000009278 0.000003538 -0.000142636 32 1 0.000065181 -0.000008841 0.000125981 33 6 0.000382973 0.000921389 -0.002976249 34 6 -0.000617454 -0.001453053 -0.000023010 35 6 -0.000028050 0.000659635 0.000439772 36 1 0.000209106 0.000093062 0.000048498 37 6 -0.000310175 -0.000621728 0.000716417 38 1 0.000188062 -0.000022931 -0.000044432 39 6 -0.000800226 0.000415893 0.000224014 40 1 -0.000088718 -0.000074651 -0.000154454 41 6 0.000666292 -0.001694596 0.000053583 42 6 0.000593162 0.000187810 -0.000195508 43 1 0.000131177 -0.000267669 0.000568234 44 6 -0.000641524 -0.000251963 0.000365895 45 1 -0.000062179 0.000087422 0.000091602 46 1 0.000057124 0.000100305 -0.000002289 47 1 0.000948634 -0.000206862 -0.001467880 48 6 -0.000345206 -0.000218555 0.000180234 49 1 0.000155254 0.000144767 0.000149569 50 1 -0.000070685 -0.000106222 -0.000027055 51 1 0.000159041 0.000160656 0.000000744 52 6 0.000023729 -0.000430378 0.000384839 53 1 -0.000314920 -0.000175263 0.000173039 54 6 -0.000722849 -0.000506843 0.000157338 55 1 -0.000004855 0.000194348 -0.000017045 56 1 0.000170696 -0.000046417 0.000111416 57 1 0.000422714 -0.000260410 0.000010169 58 6 -0.000418414 -0.000105127 0.000018290 59 1 0.000441656 -0.000259345 0.000110962 60 1 -0.000009757 0.000077667 0.000123575 61 1 0.000010588 0.000105289 0.000059546 62 6 0.000238880 -0.000981567 -0.001060379 63 6 0.000750264 0.000161771 0.000132662 64 6 0.000011001 -0.000098790 0.000180278 65 1 -0.000118868 -0.000038624 0.000148677 66 6 -0.000222063 -0.000047633 0.000071014 67 1 -0.000024402 0.000032822 -0.000022600 68 6 0.000051105 0.000097981 0.000482456 69 1 -0.000043830 0.000070736 -0.000048532 70 6 -0.000291527 -0.000375033 0.000617533 71 6 -0.000742167 0.000419226 0.000010078 72 1 0.000484911 -0.000135483 -0.000272921 73 6 0.000179376 -0.000316532 -0.000094097 74 1 0.000269272 0.000231584 -0.000167737 75 1 0.000631578 0.000233907 0.000275870 76 1 -0.000246213 -0.000008736 0.000180890 77 6 -0.000065727 0.000749294 -0.000384886 78 1 -0.000403883 -0.000553963 -0.000261488 79 1 0.000063157 -0.000175602 0.000199276 80 1 -0.000041165 0.000017065 0.000161615 81 6 0.000891074 -0.000421097 0.000126123 82 1 0.000619225 -0.000957989 -0.000363510 83 6 -0.000933342 -0.000085029 -0.002603280 84 6 0.000766016 0.000187307 0.000152866 85 6 -0.000366167 -0.000408745 0.000138531 86 1 -0.000117871 -0.000075140 -0.000031981 87 6 0.000183195 0.000455387 0.000102914 88 1 -0.000089623 0.000079648 -0.000003732 89 6 0.000312389 -0.000565891 0.000284538 90 1 -0.000115732 -0.000059565 0.000141549 91 6 -0.000126683 0.001095038 -0.000013112 92 6 -0.000327320 0.000627055 -0.000271493 93 1 -0.000117272 0.000455656 0.000079223 94 6 0.000513030 -0.000067527 0.000228017 95 1 0.000005564 -0.000039977 -0.000057520 96 1 -0.000019697 -0.000129658 0.000139788 97 1 -0.000443775 0.000395917 -0.001231368 98 6 0.000651589 -0.000026980 0.000180447 99 1 0.000078163 0.000035786 -0.000104016 100 1 -0.000001587 0.000058731 -0.000017744 101 1 -0.000133262 -0.000089886 0.000161354 102 6 0.000205523 0.000264144 0.000026539 103 1 0.000275269 -0.000058283 0.000263148 104 6 -0.000001298 -0.000199011 0.000113760 105 1 0.000226943 0.000004677 -0.000208932 106 1 -0.000009378 0.000066800 0.000096531 107 1 -0.000122743 0.000002411 -0.000107956 108 6 0.000109022 0.000331903 0.000469204 109 1 -0.000640210 0.000864816 0.000726687 110 1 0.000046643 -0.000001904 0.000123975 111 1 -0.000092716 -0.000148318 0.000034496 112 6 -0.000255515 0.000509314 0.000038162 113 1 -0.000086848 0.000115798 -0.000097954 114 1 0.000444480 -0.000068688 0.000604802 115 1 0.000014395 -0.000083602 0.000204137 116 6 0.000098175 0.000042556 -0.000378767 117 1 -0.000045500 0.000032275 -0.000016780 118 1 -0.000023365 -0.000016982 -0.000009895 119 1 -0.000025172 0.000071695 0.000016059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149406 RMS 0.000469820 Leave Link 716 at Sat Oct 7 00:10:40 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009735586 RMS 0.000958750 Search for a local minimum. Step number 16 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95875D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 15 16 DE= 1.09D-04 DEPred=-6.40D-04 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.89D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00099 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00236 0.00238 0.00241 Eigenvalues --- 0.00249 0.00264 0.00275 0.00338 0.00364 Eigenvalues --- 0.00372 0.00389 0.00395 0.00411 0.00422 Eigenvalues --- 0.00474 0.00951 0.01077 0.01125 0.01205 Eigenvalues --- 0.01242 0.01262 0.01276 0.01283 0.01290 Eigenvalues --- 0.01355 0.01413 0.01501 0.01662 0.01734 Eigenvalues --- 0.01801 0.01890 0.01962 0.01987 0.02013 Eigenvalues --- 0.02093 0.02108 0.02113 0.02116 0.02122 Eigenvalues --- 0.02124 0.02134 0.02137 0.02143 0.02152 Eigenvalues --- 0.02160 0.02164 0.02171 0.02187 0.02196 Eigenvalues --- 0.02201 0.02205 0.03390 0.03534 0.03591 Eigenvalues --- 0.03623 0.03632 0.03677 0.03706 0.03733 Eigenvalues --- 0.04251 0.04647 0.04717 0.04836 0.04855 Eigenvalues --- 0.04864 0.04875 0.04892 0.04901 0.04945 Eigenvalues --- 0.05208 0.05285 0.05312 0.05371 0.05374 Eigenvalues --- 0.05379 0.05391 0.05418 0.05442 0.05455 Eigenvalues --- 0.05466 0.05466 0.05467 0.05473 0.05474 Eigenvalues --- 0.05475 0.05478 0.05490 0.05505 0.05528 Eigenvalues --- 0.05537 0.05545 0.05547 0.05553 0.05555 Eigenvalues --- 0.05556 0.05558 0.05565 0.05567 0.05573 Eigenvalues --- 0.05575 0.05581 0.05586 0.05587 0.05588 Eigenvalues --- 0.05592 0.05601 0.05619 0.05636 0.05840 Eigenvalues --- 0.06466 0.07138 0.08137 0.08676 0.09586 Eigenvalues --- 0.10590 0.12859 0.13095 0.13916 0.14183 Eigenvalues --- 0.15470 0.15805 0.15881 0.15952 0.15992 Eigenvalues --- 0.15992 0.15995 0.15996 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16013 Eigenvalues --- 0.16016 0.16028 0.16036 0.16053 0.16075 Eigenvalues --- 0.16481 0.16485 0.16698 0.16894 0.16906 Eigenvalues --- 0.16937 0.17056 0.17236 0.17542 0.17921 Eigenvalues --- 0.18222 0.18279 0.18313 0.18387 0.18421 Eigenvalues --- 0.18493 0.18756 0.19189 0.21543 0.21990 Eigenvalues --- 0.22087 0.22113 0.22243 0.23343 0.23383 Eigenvalues --- 0.23425 0.23461 0.23910 0.24023 0.24764 Eigenvalues --- 0.24821 0.24854 0.24874 0.24935 0.24951 Eigenvalues --- 0.24966 0.25066 0.25841 0.27626 0.28036 Eigenvalues --- 0.28129 0.28187 0.28297 0.28310 0.28321 Eigenvalues --- 0.28330 0.28336 0.28345 0.28391 0.28407 Eigenvalues --- 0.28497 0.28520 0.28543 0.28570 0.28685 Eigenvalues --- 0.29192 0.29289 0.29468 0.29547 0.29582 Eigenvalues --- 0.29609 0.29729 0.30747 0.31866 0.33188 Eigenvalues --- 0.33708 0.33754 0.33781 0.33785 0.33789 Eigenvalues --- 0.33793 0.33798 0.33805 0.33809 0.33810 Eigenvalues --- 0.33811 0.33812 0.33818 0.33829 0.33840 Eigenvalues --- 0.33850 0.33852 0.33854 0.33872 0.33874 Eigenvalues --- 0.33881 0.33883 0.33891 0.33894 0.33898 Eigenvalues --- 0.33901 0.33904 0.33916 0.33924 0.33929 Eigenvalues --- 0.33931 0.33932 0.33952 0.33996 0.34008 Eigenvalues --- 0.34025 0.34028 0.34041 0.34054 0.34071 Eigenvalues --- 0.34080 0.34087 0.34099 0.34133 0.34156 Eigenvalues --- 0.34183 0.34261 0.34287 0.34307 0.34354 Eigenvalues --- 0.34380 0.34548 0.34738 0.34776 0.34877 Eigenvalues --- 0.34915 0.34917 0.34919 0.34921 0.34924 Eigenvalues --- 0.34986 0.34991 0.35015 0.35031 0.35068 Eigenvalues --- 0.35136 0.35151 0.36190 0.37257 0.38897 Eigenvalues --- 0.39325 0.39726 0.40002 0.40294 0.41280 Eigenvalues --- 0.42593 0.42747 0.42943 0.43486 0.44975 Eigenvalues --- 0.45159 0.45221 0.45264 0.45311 0.45486 Eigenvalues --- 0.45526 0.45607 0.45956 0.46635 0.46782 Eigenvalues --- 0.46810 0.46989 0.66109 0.81182 0.85086 Eigenvalues --- 1.08055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-8.91674725D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.09D-04 SmlDif= 1.00D-05 RMS Error= 0.2239232662D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.41775 0.58225 Iteration 1 RMS(Cart)= 0.38763378 RMS(Int)= 0.01928989 Iteration 2 RMS(Cart)= 0.21694404 RMS(Int)= 0.00346975 Iteration 3 RMS(Cart)= 0.01458927 RMS(Int)= 0.00034968 Iteration 4 RMS(Cart)= 0.00004207 RMS(Int)= 0.00034947 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034947 ITry= 1 IFail=0 DXMaxC= 2.32D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75042 0.00398 0.00444 -0.01852 -0.01409 4.73634 R2 3.77265 0.00282 0.00270 -0.00246 0.00024 3.77289 R3 3.77934 0.00364 0.00501 -0.02229 -0.01727 3.76207 R4 4.71343 0.00156 0.00965 -0.08105 -0.07139 4.64203 R5 3.78262 0.00247 -0.00371 0.03765 0.03394 3.81656 R6 3.77544 0.00279 0.00530 -0.03465 -0.02936 3.74608 R7 2.67779 0.00314 0.00121 -0.00363 -0.00240 2.67539 R8 2.69195 0.00052 0.00155 -0.00321 -0.00160 2.69035 R9 2.65201 0.00005 -0.00011 -0.00122 -0.00137 2.65064 R10 2.88273 -0.00029 -0.00026 -0.00113 -0.00140 2.88133 R11 2.05667 -0.00001 0.00000 0.00041 0.00041 2.05708 R12 2.62799 -0.00041 -0.00052 0.00246 0.00189 2.62988 R13 2.05784 0.00001 0.00002 -0.00035 -0.00033 2.05751 R14 2.63435 -0.00100 -0.00046 0.00088 0.00040 2.63475 R15 2.05423 -0.00015 0.00001 0.00079 0.00080 2.05503 R16 2.64850 -0.00029 -0.00028 0.00119 0.00094 2.64944 R17 2.88810 0.00045 -0.00010 -0.00294 -0.00304 2.88506 R18 2.07195 -0.00085 -0.00070 0.00480 0.00411 2.07606 R19 2.91134 0.00013 0.00046 -0.00655 -0.00609 2.90526 R20 2.91361 -0.00012 -0.00052 0.00331 0.00279 2.91640 R21 2.07503 0.00011 0.00006 0.00032 0.00038 2.07541 R22 2.07594 -0.00007 -0.00007 0.00081 0.00074 2.07668 R23 2.07416 0.00000 0.00010 -0.00108 -0.00098 2.07317 R24 2.07555 -0.00009 0.00016 -0.00128 -0.00112 2.07443 R25 2.07665 -0.00025 -0.00047 0.00292 0.00244 2.07910 R26 2.07674 0.00000 -0.00002 0.00066 0.00064 2.07738 R27 2.06258 0.00058 0.00049 -0.00594 -0.00545 2.05713 R28 2.90755 0.00056 0.00006 -0.00114 -0.00108 2.90647 R29 2.91970 -0.00025 0.00048 -0.00385 -0.00337 2.91632 R30 2.07597 -0.00014 0.00002 0.00046 0.00048 2.07645 R31 2.07434 -0.00007 -0.00005 0.00034 0.00029 2.07463 R32 2.07437 -0.00062 -0.00039 0.00233 0.00195 2.07632 R33 2.07437 0.00010 0.00005 -0.00047 -0.00042 2.07395 R34 2.07720 -0.00010 -0.00029 0.00171 0.00142 2.07862 R35 2.07669 -0.00004 0.00000 0.00008 0.00008 2.07677 R36 2.68230 0.00090 -0.00120 0.01420 0.01309 2.69539 R37 2.68043 0.00329 0.00110 0.00501 0.00613 2.68656 R38 2.65096 -0.00045 -0.00155 0.01088 0.00937 2.66033 R39 2.88410 -0.00027 -0.00026 0.00346 0.00320 2.88730 R40 2.05811 -0.00016 0.00017 -0.00217 -0.00200 2.05611 R41 2.63286 -0.00040 0.00080 -0.00387 -0.00311 2.62974 R42 2.05785 0.00003 -0.00013 0.00153 0.00140 2.05925 R43 2.63250 -0.00099 -0.00005 -0.00278 -0.00291 2.62958 R44 2.05577 -0.00010 0.00029 -0.00239 -0.00209 2.05368 R45 2.64893 -0.00019 0.00023 -0.00157 -0.00138 2.64755 R46 2.88602 0.00021 0.00034 -0.00233 -0.00198 2.88404 R47 2.06060 -0.00012 0.00059 -0.00376 -0.00318 2.05743 R48 2.90935 -0.00006 -0.00036 0.00310 0.00274 2.91209 R49 2.91673 -0.00030 0.00014 -0.00090 -0.00076 2.91597 R50 2.07654 -0.00010 0.00012 -0.00179 -0.00167 2.07487 R51 2.07560 0.00004 0.00006 0.00013 0.00020 2.07579 R52 2.07209 -0.00176 -0.00104 0.00767 0.00663 2.07873 R53 2.07386 0.00021 0.00071 -0.00616 -0.00546 2.06840 R54 2.07675 -0.00001 0.00003 -0.00023 -0.00020 2.07655 R55 2.07632 -0.00016 -0.00012 0.00030 0.00019 2.07651 R56 2.07490 -0.00025 0.00033 -0.00391 -0.00359 2.07132 R57 2.91143 0.00017 -0.00001 0.00000 -0.00001 2.91142 R58 2.91082 0.00025 -0.00025 -0.00199 -0.00224 2.90858 R59 2.07600 -0.00019 -0.00001 0.00018 0.00017 2.07617 R60 2.07436 0.00014 0.00013 -0.00061 -0.00048 2.07388 R61 2.07011 0.00022 0.00085 -0.00722 -0.00637 2.06374 R62 2.07370 -0.00052 -0.00132 0.00751 0.00619 2.07989 R63 2.07663 0.00012 0.00020 -0.00105 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-0.00006 0.00754 -0.12576 -0.11824 3.10580 D227 1.11784 -0.00019 0.00681 -0.11871 -0.11192 1.00592 D228 -0.98313 0.00054 0.00030 0.00485 0.00515 -0.97798 D229 -3.08243 0.00057 0.00017 0.00659 0.00676 -3.07567 D230 1.11249 0.00057 0.00024 0.00589 0.00613 1.11862 D231 1.08127 -0.00021 -0.00059 0.01042 0.00984 1.09111 D232 -1.01802 -0.00018 -0.00073 0.01216 0.01144 -1.00658 D233 -3.10629 -0.00018 -0.00065 0.01146 0.01082 -3.09547 D234 3.10833 -0.00037 -0.00131 0.01795 0.01663 3.12497 D235 1.00904 -0.00034 -0.00145 0.01970 0.01824 1.02728 D236 -1.07923 -0.00034 -0.00138 0.01900 0.01761 -1.06161 D237 -3.09943 -0.00019 -0.00519 0.01542 0.00977 -3.08966 D238 0.09750 0.00040 -0.00165 -0.04653 -0.04853 0.04897 D239 0.08272 0.00024 0.00406 -0.02316 -0.01915 0.06357 D240 -3.00354 0.00083 0.00760 -0.08511 -0.07744 -3.08098 D241 3.09864 0.00017 0.00688 -0.02688 -0.02046 3.07817 D242 -0.04611 -0.00021 0.00434 -0.05170 -0.04784 -0.09395 D243 -0.08166 -0.00020 -0.00174 0.00840 0.00673 -0.07494 D244 3.05677 -0.00058 -0.00429 -0.01643 -0.02065 3.03612 D245 3.12816 0.00008 -0.00131 0.00133 0.00002 3.12818 D246 -0.02547 -0.00014 -0.00306 0.01795 0.01484 -0.01063 D247 -0.06504 -0.00036 -0.00461 0.05914 0.05438 -0.01066 D248 3.06452 -0.00058 -0.00635 0.07577 0.06920 3.13372 D249 -0.05375 -0.00016 -0.00572 0.02657 0.02078 -0.03296 D250 -2.11374 -0.00082 -0.00972 0.06673 0.05707 -2.05666 D251 1.98600 -0.00004 -0.00570 0.03284 0.02721 2.01321 D252 -3.14061 0.00036 -0.00224 -0.03454 -0.03689 3.10569 D253 1.08259 -0.00031 -0.00624 0.00563 -0.00060 1.08199 D254 -1.10086 0.00047 -0.00222 -0.02827 -0.03046 -1.13132 D255 3.13005 0.00014 0.00162 -0.01292 -0.01127 3.11878 D256 -0.03228 -0.00013 -0.00036 0.00251 0.00219 -0.03009 D257 -0.02368 -0.00008 -0.00015 0.00388 0.00366 -0.02002 D258 3.09718 -0.00036 -0.00212 0.01931 0.01712 3.11430 D259 -3.10584 0.00027 0.00254 -0.01120 -0.00872 -3.11457 D260 0.03357 0.00017 0.00277 -0.01791 -0.01512 0.01844 D261 0.01501 -0.00001 0.00056 0.00425 0.00475 0.01976 D262 -3.12877 -0.00011 0.00080 -0.00246 -0.00165 -3.13041 D263 0.02300 0.00004 -0.00169 0.01224 0.01046 0.03347 D264 -3.11558 0.00039 0.00072 0.03587 0.03635 -3.07923 D265 -3.12076 -0.00005 -0.00146 0.00557 0.00414 -3.11663 D266 0.02384 0.00030 0.00096 0.02921 0.03002 0.05386 D267 -0.18324 0.00063 -0.01139 0.29645 0.28506 0.10181 D268 -2.22482 0.00064 -0.01117 0.29851 0.28732 -1.93750 D269 1.87346 0.00169 -0.01109 0.30687 0.29575 2.16920 D270 2.95521 0.00027 -0.01391 0.27177 0.25789 -3.07009 D271 0.91363 0.00027 -0.01369 0.27383 0.26015 1.17378 D272 -1.27128 0.00132 -0.01362 0.28219 0.26858 -1.00270 D273 -1.05614 0.00012 0.00478 -0.06862 -0.06361 -1.11975 D274 3.14036 0.00013 0.00608 -0.08201 -0.07576 3.06460 D275 1.04968 0.00025 0.00546 -0.07641 -0.07076 0.97892 D276 -3.13910 -0.00018 0.00258 -0.04765 -0.04526 3.09882 D277 1.05740 -0.00016 0.00388 -0.06104 -0.05741 0.99998 D278 -1.03329 -0.00005 0.00326 -0.05544 -0.05241 -1.08570 D279 1.11522 -0.00016 0.00338 -0.05807 -0.05462 1.06059 D280 -0.97147 -0.00015 0.00468 -0.07145 -0.06677 -1.03824 D281 -3.06215 -0.00003 0.00406 -0.06585 -0.06178 -3.12393 D282 -0.97045 0.00026 0.00257 -0.03782 -0.03517 -1.00562 D283 -3.06429 0.00020 0.00277 -0.04036 -0.03750 -3.10179 D284 1.12610 0.00019 0.00343 -0.04891 -0.04538 1.08072 D285 1.09277 -0.00006 0.00200 -0.02892 -0.02703 1.06575 D286 -1.00107 -0.00011 0.00220 -0.03145 -0.02936 -1.03043 D287 -3.09386 -0.00013 0.00286 -0.04001 -0.03724 -3.13110 D288 3.12096 -0.00016 0.00240 -0.03472 -0.03232 3.08864 D289 1.02712 -0.00021 0.00260 -0.03726 -0.03465 0.99247 D290 -1.06568 -0.00023 0.00326 -0.04581 -0.04253 -1.10821 D291 -1.16441 -0.00025 -0.00274 0.03949 0.03671 -1.12770 D292 3.03304 -0.00027 -0.00241 0.03505 0.03262 3.06566 D293 0.94118 -0.00037 -0.00203 0.02941 0.02737 0.96855 D294 3.05630 0.00012 -0.00306 0.04514 0.04208 3.09839 D295 0.97057 0.00010 -0.00274 0.04071 0.03798 1.00855 D296 -1.12129 0.00000 -0.00236 0.03507 0.03274 -1.08856 D297 1.01840 0.00048 -0.00186 0.03107 0.02921 1.04761 D298 -1.06734 0.00046 -0.00153 0.02664 0.02511 -1.04223 D299 3.12398 0.00036 -0.00115 0.02099 0.01986 -3.13934 D300 -1.03346 -0.00067 0.00063 -0.02419 -0.02358 -1.05705 D301 -3.13463 -0.00068 0.00060 -0.02525 -0.02468 3.12388 D302 1.05869 -0.00050 0.00071 -0.02400 -0.02331 1.03538 D303 1.03146 0.00026 0.00105 -0.01700 -0.01594 1.01552 D304 -1.06971 0.00024 0.00102 -0.01806 -0.01704 -1.08675 D305 3.12361 0.00042 0.00114 -0.01681 -0.01567 3.10794 D306 3.05622 0.00015 -0.00065 -0.00173 -0.00236 3.05386 D307 0.95505 0.00013 -0.00068 -0.00280 -0.00345 0.95160 D308 -1.13482 0.00032 -0.00056 -0.00154 -0.00208 -1.13690 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 2.320622 0.001800 NO RMS Displacement 0.549062 0.001200 NO Predicted change in Energy=-1.690313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 00:10:56 2017, MaxMem= 2147483648 cpu: 108.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.85D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.856785 -0.425025 0.610085 2 33 0 -1.675709 -0.232930 0.418845 3 32 0 0.117416 -0.842638 -1.145491 4 6 0 3.643531 -1.254774 0.285771 5 6 0 3.743652 -2.467267 -0.438246 6 6 0 5.012644 -2.999465 -0.710052 7 1 0 5.088351 -3.914575 -1.294689 8 6 0 6.166498 -2.381749 -0.236980 9 1 0 7.146804 -2.799429 -0.460588 10 6 0 6.054823 -1.244287 0.561545 11 1 0 6.954050 -0.801090 0.982936 12 6 0 4.811218 -0.661829 0.844135 13 6 0 2.530104 -3.232987 -0.953793 14 1 0 1.621646 -2.787013 -0.526313 15 6 0 2.538646 -4.703377 -0.504945 16 1 0 3.373411 -5.260561 -0.950910 17 1 0 1.607024 -5.193396 -0.820560 18 1 0 2.625535 -4.773365 0.586444 19 6 0 2.422052 -3.122387 -2.489320 20 1 0 2.449968 -2.072548 -2.808845 21 1 0 1.480867 -3.563472 -2.849984 22 1 0 3.263129 -3.641770 -2.970252 23 6 0 4.755484 0.451611 1.887196 24 1 0 3.901697 1.097568 1.690206 25 6 0 5.977564 1.385346 1.872533 26 1 0 6.893753 0.884251 2.214414 27 1 0 5.794403 2.235173 2.542987 28 1 0 6.145798 1.774392 0.858841 29 6 0 4.513546 -0.166734 3.280301 30 1 0 3.580146 -0.743950 3.271953 31 1 0 4.425837 0.624900 4.038943 32 1 0 5.337089 -0.837324 3.562861 33 6 0 2.269033 1.466193 0.144642 34 6 0 2.929246 1.835793 -1.064474 35 6 0 3.236185 3.195585 -1.260978 36 1 0 3.762884 3.492734 -2.165485 37 6 0 2.887518 4.161233 -0.321559 38 1 0 3.156773 5.204119 -0.486963 39 6 0 2.180568 3.800360 0.821380 40 1 0 1.877910 4.564370 1.532531 41 6 0 1.837869 2.463321 1.061685 42 6 0 3.344305 0.880229 -2.182096 43 1 0 3.180628 -0.147209 -1.861250 44 6 0 4.846322 0.994712 -2.506996 45 1 0 5.118774 2.010811 -2.821413 46 1 0 5.101102 0.310391 -3.327612 47 1 0 5.452843 0.721516 -1.630909 48 6 0 2.479701 1.106988 -3.439909 49 1 0 1.427716 0.902459 -3.217333 50 1 0 2.802095 0.430930 -4.243967 51 1 0 2.573473 2.142108 -3.796541 52 6 0 1.069173 2.136673 2.339025 53 1 0 0.680562 1.114877 2.259427 54 6 0 -0.159413 3.043080 2.545474 55 1 0 0.128123 4.089312 2.718038 56 1 0 -0.724386 2.697130 3.420413 57 1 0 -0.825289 3.005647 1.680690 58 6 0 2.016706 2.160838 3.551708 59 1 0 2.835765 1.439073 3.411762 60 1 0 1.473976 1.900151 4.470449 61 1 0 2.453545 3.161860 3.678819 62 6 0 -2.783218 1.426804 0.106385 63 6 0 -2.472319 2.403958 -0.875751 64 6 0 -3.404451 3.421263 -1.136632 65 1 0 -3.188397 4.143294 -1.919928 66 6 0 -4.603376 3.515031 -0.435335 67 1 0 -5.320910 4.300022 -0.668967 68 6 0 -4.849585 2.617666 0.597837 69 1 0 -5.739536 2.732361 1.213765 70 6 0 -3.949041 1.587052 0.899549 71 6 0 -1.202913 2.395720 -1.725882 72 1 0 -0.490881 1.667125 -1.315232 73 6 0 -0.475503 3.752884 -1.739584 74 1 0 -1.045944 4.512493 -2.290411 75 1 0 0.496588 3.626451 -2.223186 76 1 0 -0.300038 4.121750 -0.724039 77 6 0 -1.556559 2.005678 -3.172122 78 1 0 -2.004701 1.007244 -3.217510 79 1 0 -0.661592 2.015550 -3.803595 80 1 0 -2.279533 2.726385 -3.580511 81 6 0 -4.231177 0.789326 2.169914 82 1 0 -3.477952 0.008902 2.284159 83 6 0 -3.068216 -1.559657 -0.061142 84 6 0 -3.809805 -1.409395 -1.256627 85 6 0 -4.832446 -2.337114 -1.529498 86 1 0 -5.420296 -2.227790 -2.438754 87 6 0 -5.102974 -3.384488 -0.655970 88 1 0 -5.912798 -4.080468 -0.873661 89 6 0 -4.333361 -3.550212 0.493971 90 1 0 -4.528365 -4.384965 1.165628 91 6 0 -3.295153 -2.657633 0.799138 92 6 0 -3.577451 -0.300840 -2.275077 93 1 0 -2.786921 0.357184 -1.916508 94 6 0 -4.821682 0.592351 -2.415409 95 1 0 -5.678217 0.034107 -2.816119 96 1 0 -4.616054 1.432566 -3.092325 97 1 0 -5.093601 0.993862 -1.426449 98 6 0 -3.092277 -0.899443 -3.613213 99 1 0 -2.170660 -1.484032 -3.462488 100 1 0 -2.884671 -0.099774 -4.337894 101 1 0 -3.852516 -1.569264 -4.037460 102 6 0 -2.441219 -2.947730 2.029551 103 1 0 -1.732189 -2.119853 2.161552 104 6 0 -1.599529 -4.224188 1.829280 105 1 0 -2.240335 -5.110952 1.732872 106 1 0 -0.934526 -4.375590 2.690463 107 1 0 -0.989258 -4.143085 0.921582 108 6 0 -3.304644 -3.037460 3.300876 109 1 0 -3.833089 -2.092874 3.486054 110 1 0 -2.679870 -3.264435 4.175862 111 1 0 -4.055074 -3.834212 3.199463 112 6 0 -5.602178 0.091447 2.109947 113 1 0 -5.734061 -0.561981 2.982699 114 1 0 -5.676624 -0.515590 1.199534 115 1 0 -6.419513 0.824766 2.109046 116 6 0 -4.102908 1.696381 3.412962 117 1 0 -3.113496 2.171760 3.447348 118 1 0 -4.240706 1.101813 4.327333 119 1 0 -4.863020 2.489025 3.401285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751055 0.0420220 0.0374519 Leave Link 202 at Sat Oct 7 00:10:57 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11006.3587084314 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3291322182 Hartrees. Nuclear repulsion after empirical dispersion term = 11006.0295762132 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 00:10:57 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.86D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.91D-07 NDBF= 7492 NBFD= 7492 NRank= 7420 NBFDU= 7420 S*AI*S= 14.8247893186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1580 1581 1601 1605 1609 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 00:18:19 2017, MaxMem= 2147483648 cpu: 3527.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 00:18:20 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 0.013645 -0.008513 0.026724 Ang= 3.57 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0079 S= 1.0026 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.23194553676 Leave Link 401 at Sat Oct 7 00:19:02 2017, MaxMem= 2147483648 cpu: 337.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.57194910014 DIIS: error= 9.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.57194910014 IErMin= 1 ErrMin= 9.84D-03 ErrMax= 9.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D+00 BMatP= 1.63D+00 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.453 Goal= None Shift= 0.000 Gap= 0.455 Goal= None Shift= 0.000 GapD= 0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.19D-04 MaxDP=3.30D-02 OVMax= 1.19D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.17D-04 CP: 9.92D-01 E= -8421.18555088340 Delta-E= -0.613601783261 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.18555088340 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 1.63D+00 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.205D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.203D-01 0.980D+00 Gap= 0.076 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=7.24D-02 DE=-6.14D-01 OVMax= 1.12D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 9.91D-01 9.27D-01 E= -8421.13705863816 Delta-E= 0.048492245242 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.18555088340 IErMin= 2 ErrMin= 1.17D-03 ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 3.06D-02 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.270D-03 0.718D+00 0.282D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.451D-04 0.787D+00 0.213D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=4.68D-02 DE= 4.85D-02 OVMax= 7.12D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.50D-05 CP: 9.91D-01 9.59D-01 4.93D-01 E= -8421.19230167453 Delta-E= -0.055243036371 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19230167453 IErMin= 4 ErrMin= 6.63D-04 ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-03 BMatP= 3.06D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: -0.130D-02 0.407D+00 0.528D-01 0.541D+00 Coeff-En: 0.000D+00 0.275D+00 0.000D+00 0.725D+00 Coeff: -0.129D-02 0.407D+00 0.525D-01 0.542D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=1.05D-02 DE=-5.52D-02 OVMax= 2.56D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 9.91D-01 9.74D-01 3.30D-01 7.50D-01 E= -8421.19487235797 Delta-E= -0.002570683442 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19487235797 IErMin= 5 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 9.10D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.829D-03 0.224D+00 0.850D-02 0.401D+00 0.367D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.132D-02 0.999D+00 Coeff: -0.826D-03 0.223D+00 0.847D-02 0.400D+00 0.369D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=7.35D-03 DE=-2.57D-03 OVMax= 3.62D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.67D-05 CP: 9.91D-01 9.74D-01 3.28D-01 8.15D-01 3.14D-01 E= -8421.19503892943 Delta-E= -0.000166571459 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19503892943 IErMin= 6 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.462D-03 0.114D+00-0.368D-02 0.245D+00 0.338D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.362D+00 0.638D+00 Coeff: -0.461D-03 0.114D+00-0.368D-02 0.245D+00 0.338D+00 0.308D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=5.89D-03 DE=-1.67D-04 OVMax= 2.80D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 7.15D-06 CP: 9.91D-01 9.74D-01 3.33D-01 7.72D-01 6.88D-01 CP: 2.65D-01 E= -8421.19515204556 Delta-E= -0.000113116133 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19515204556 IErMin= 7 ErrMin= 7.74D-05 ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.398D-01-0.635D-02 0.111D+00 0.211D+00 0.292D+00 Coeff-Com: 0.353D+00 Coeff: -0.179D-03 0.398D-01-0.635D-02 0.111D+00 0.211D+00 0.292D+00 Coeff: 0.353D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=2.47D-03 DE=-1.13D-04 OVMax= 1.15D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 2.66D-06 CP: 9.91D-01 9.74D-01 3.33D-01 8.05D-01 5.80D-01 CP: 5.55D-01 5.28D-01 E= -8421.19518477635 Delta-E= -0.000032730790 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.19518477635 IErMin= 8 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-04 0.650D-02-0.443D-02 0.342D-01 0.935D-01 0.156D+00 Coeff-Com: 0.282D+00 0.432D+00 Coeff: -0.463D-04 0.650D-02-0.443D-02 0.342D-01 0.935D-01 0.156D+00 Coeff: 0.282D+00 0.432D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.48D-04 DE=-3.27D-05 OVMax= 1.86D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -8421.19647505922 Delta-E= -0.001290282868 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19647505922 IErMin= 1 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 5.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.48D-04 DE=-1.29D-03 OVMax= 1.92D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -8421.19648260759 Delta-E= -0.000007548369 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.19648260759 IErMin= 1 ErrMin= 5.11D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 5.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.701D+00 Coeff: 0.299D+00 0.701D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.55D-04 DE=-7.55D-06 OVMax= 1.59D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 1.01D+00 E= -8421.19647012630 Delta-E= 0.000012481294 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.19648260759 IErMin= 1 ErrMin= 5.11D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.665D-02 0.645D+00 0.349D+00 Coeff-En: 0.000D+00 0.697D+00 0.303D+00 Coeff: 0.329D-02 0.671D+00 0.326D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=2.49D-04 DE= 1.25D-05 OVMax= 1.27D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.03D+00 4.95D-01 E= -8421.19648751565 Delta-E= -0.000017389353 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19648751565 IErMin= 4 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.425D+00 0.200D+00 0.381D+00 Coeff: -0.641D-02 0.425D+00 0.200D+00 0.381D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=2.70D-04 DE=-1.74D-05 OVMax= 1.22D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 7.11D-07 CP: 1.00D+00 1.03D+00 4.58D-01 6.37D-01 E= -8421.19648782511 Delta-E= -0.000000309461 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19648782511 IErMin= 5 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.261D+00 0.115D+00 0.330D+00 0.300D+00 Coeff: -0.642D-02 0.261D+00 0.115D+00 0.330D+00 0.300D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=2.09D-04 DE=-3.09D-07 OVMax= 1.04D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 1.03D+00 4.42D-01 8.63D-01 3.29D-01 E= -8421.19648796968 Delta-E= -0.000000144566 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19648796968 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.102D+00 0.398D-01 0.193D+00 0.296D+00 0.373D+00 Coeff: -0.364D-02 0.102D+00 0.398D-01 0.193D+00 0.296D+00 0.373D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=1.01D-04 DE=-1.45D-07 OVMax= 4.56D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.03D+00 4.46D-01 7.85D-01 6.23D-01 CP: 6.04D-01 E= -8421.19648801537 Delta-E= -0.000000045697 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19648801537 IErMin= 7 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.287D-02-0.288D-02 0.564D-01 0.150D+00 0.322D+00 Coeff-Com: 0.473D+00 Coeff: -0.113D-02 0.287D-02-0.288D-02 0.564D-01 0.150D+00 0.322D+00 Coeff: 0.473D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=2.14D-05 DE=-4.57D-08 OVMax= 1.22D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 1.03D+00 4.48D-01 8.21D-01 5.73D-01 CP: 7.71D-01 8.62D-01 E= -8421.19648802501 Delta-E= -0.000000009637 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.19648802501 IErMin= 8 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.238D-01-0.122D-01-0.677D-02 0.376D-01 0.142D+00 Coeff-Com: 0.342D+00 0.521D+00 Coeff: 0.104D-03-0.238D-01-0.122D-01-0.677D-02 0.376D-01 0.142D+00 Coeff: 0.342D+00 0.521D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.36D-08 MaxDP=1.03D-05 DE=-9.64D-09 OVMax= 2.18D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.04D+00 4.49D-01 8.30D-01 5.92D-01 CP: 7.75D-01 9.41D-01 8.43D-01 E= -8421.19648802588 Delta-E= -0.000000000869 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.19648802588 IErMin= 9 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.193D-01-0.791D-02-0.299D-01-0.342D-01-0.313D-01 Coeff-Com: 0.605D-01 0.402D+00 0.660D+00 Coeff: 0.455D-03-0.193D-01-0.791D-02-0.299D-01-0.342D-01-0.313D-01 Coeff: 0.605D-01 0.402D+00 0.660D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=7.02D-06 DE=-8.69D-10 OVMax= 1.42D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.04D+00 4.50D-01 8.34D-01 6.00D-01 CP: 7.90D-01 1.00D+00 1.08D+00 9.31D-01 E= -8421.19648802702 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.19648802702 IErMin=10 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.559D-02-0.150D-02-0.188D-01-0.378D-01-0.709D-01 Coeff-Com: -0.798D-01 0.902D-01 0.445D+00 0.679D+00 Coeff: 0.360D-03-0.559D-02-0.150D-02-0.188D-01-0.378D-01-0.709D-01 Coeff: -0.798D-01 0.902D-01 0.445D+00 0.679D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.95D-06 DE=-1.14D-09 OVMax= 8.76D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.04D+00 4.50D-01 8.35D-01 6.04D-01 CP: 8.02D-01 1.03D+00 1.13D+00 1.19D+00 1.11D+00 E= -8421.19648802784 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.19648802784 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 4.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03 0.551D-03 0.852D-03-0.725D-02-0.212D-01-0.462D-01 Coeff-Com: -0.750D-01-0.303D-01 0.174D+00 0.523D+00 0.482D+00 Coeff: 0.153D-03 0.551D-03 0.852D-03-0.725D-02-0.212D-01-0.462D-01 Coeff: -0.750D-01-0.303D-01 0.174D+00 0.523D+00 0.482D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=1.44D-06 DE=-8.22D-10 OVMax= 3.88D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 5.88D-09 CP: 1.00D+00 1.04D+00 4.50D-01 8.35D-01 6.01D-01 CP: 8.05D-01 1.04D+00 1.17D+00 1.24D+00 1.28D+00 CP: 8.66D-01 E= -8421.19648802763 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -8421.19648802784 IErMin=12 ErrMin= 5.64D-08 ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04 0.188D-02 0.100D-02-0.223D-03-0.511D-02-0.152D-01 Coeff-Com: -0.323D-01-0.463D-01 0.113D-01 0.191D+00 0.334D+00 0.560D+00 Coeff: 0.126D-04 0.188D-02 0.100D-02-0.223D-03-0.511D-02-0.152D-01 Coeff: -0.323D-01-0.463D-01 0.113D-01 0.191D+00 0.334D+00 0.560D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=5.69D-07 DE= 2.15D-10 OVMax= 1.70D-06 SCF Done: E(UB97D) = -8421.19648803 A.U. after 20 cycles NFock= 20 Conv=0.37D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403962600908D+03 PE=-4.201932391313D+04 EE= 1.418813524798D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 00:39:17 2017, MaxMem= 2147483648 cpu: 9689.2 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 00:39:19 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 00:39:19 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 00:41:16 2017, MaxMem= 2147483648 cpu: 929.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-8.91601862D-03 1.18246823D-01 3.05798483D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.007980097 -0.001020934 0.007503630 2 33 0.007387609 -0.004161119 0.010318020 3 32 0.000248003 -0.002272036 -0.005313433 4 6 0.000682089 0.001670336 -0.003152501 5 6 0.000335607 0.000397770 0.000051162 6 6 -0.000423260 -0.000438171 -0.000014584 7 1 0.000004837 -0.000092512 -0.000116953 8 6 0.000490543 0.000188459 0.000035661 9 1 -0.000108542 0.000200504 0.000133244 10 6 -0.000079690 -0.001012638 -0.000809706 11 1 -0.000115344 0.000733451 -0.000568260 12 6 0.000398535 0.003431538 0.002665796 13 6 -0.002332297 0.000346911 -0.002591929 14 1 -0.002146214 0.002261025 -0.000310436 15 6 0.000462650 0.001675495 -0.000069503 16 1 -0.000296310 -0.000604358 -0.000007982 17 1 0.000082971 -0.000086537 0.000567429 18 1 0.000241554 0.000667698 0.000268016 19 6 0.000679527 -0.000637327 -0.000170124 20 1 0.000446520 -0.000104466 0.000009441 21 1 -0.001217900 0.000235904 0.000633845 22 1 0.000256615 0.000111412 0.000304566 23 6 -0.001470808 -0.001979864 -0.001033078 24 1 -0.000082207 0.000549642 -0.002970993 25 6 0.000367889 -0.000713507 0.000452264 26 1 0.000503437 -0.000262681 0.000176907 27 1 -0.000048512 0.000044952 0.000133713 28 1 -0.000607094 -0.000048091 0.001118055 29 6 -0.004740958 0.001509113 -0.000204074 30 1 -0.000270531 0.000415062 0.000999933 31 1 -0.003610400 0.001910766 0.000061888 32 1 -0.000097184 -0.000115170 -0.000488083 33 6 0.003740119 -0.002355334 -0.008932369 34 6 -0.001716720 -0.004960586 0.005034986 35 6 0.001165025 0.003983933 0.002364250 36 1 0.000860733 -0.000325775 -0.000038197 37 6 -0.000211544 -0.003420010 -0.000473276 38 1 0.000334619 0.000251621 -0.000282730 39 6 0.000214601 0.001885195 -0.001456893 40 1 -0.000027674 -0.000472674 0.000733490 41 6 -0.000180400 0.000441977 -0.001956678 42 6 0.000715984 0.000052625 0.001477502 43 1 0.001089205 0.001886121 0.001285765 44 6 -0.002291254 0.001544439 0.000882320 45 1 -0.000208068 0.000490160 -0.000159002 46 1 -0.000110665 0.000379699 0.000131289 47 1 0.001593349 -0.000676044 -0.001368602 48 6 -0.002307981 -0.001169206 0.000510088 49 1 0.002578096 -0.000174807 0.000388213 50 1 0.000043578 -0.000109814 -0.000176262 51 1 0.000354565 0.000366166 -0.000381461 52 6 0.001435120 -0.000586107 -0.000503074 53 1 0.000060286 0.001891612 -0.000912289 54 6 -0.001820984 -0.000693340 0.001820531 55 1 0.000080037 0.000257502 0.000280274 56 1 -0.000022688 -0.000424365 0.000948126 57 1 0.001740588 0.000452153 -0.002755074 58 6 -0.002229570 0.000763654 -0.000422880 59 1 0.010225417 -0.005059617 0.002288185 60 1 0.000090352 0.000155641 0.000382183 61 1 0.000075646 0.000177480 -0.000078109 62 6 -0.001672317 -0.007218123 -0.000870692 63 6 -0.000314536 -0.002390038 0.002669579 64 6 0.000419646 0.000012618 0.000624445 65 1 -0.000756110 -0.000658995 -0.000469767 66 6 -0.001734631 -0.000764336 0.000632317 67 1 -0.000137257 -0.000025145 -0.000095234 68 6 0.000017642 -0.001889170 0.001262442 69 1 0.000261287 0.000533658 -0.000468632 70 6 -0.003641651 -0.002396880 0.004161532 71 6 0.003794334 -0.003624544 -0.001018644 72 1 0.002535460 -0.000758083 -0.001454613 73 6 0.000611954 0.000093058 0.004243199 74 1 0.000220306 0.000304318 -0.000332095 75 1 -0.001517157 -0.001095956 -0.001243162 76 1 -0.000412392 -0.000245077 0.001007680 77 6 -0.003250224 0.001602992 -0.002060740 78 1 -0.007167890 -0.014762969 -0.002894739 79 1 -0.001628524 -0.000674692 -0.001054915 80 1 -0.000924244 0.000333036 -0.000123630 81 6 0.002981223 0.001752481 -0.002024109 82 1 -0.003660037 0.002508623 -0.001533616 83 6 -0.000575448 -0.000406866 -0.003069276 84 6 0.005678003 0.002944523 0.000469698 85 6 -0.002305742 -0.003422448 0.001153178 86 1 -0.000028466 -0.000521175 -0.000225609 87 6 0.001296384 0.003486325 0.001185398 88 1 -0.000388913 0.000017385 -0.000147063 89 6 -0.000968056 -0.001196131 -0.001018682 90 1 0.000066414 -0.000008228 -0.000923925 91 6 0.000111991 0.001354650 0.000142090 92 6 0.000676202 0.007549539 0.000726164 93 1 0.002863964 0.011741749 0.000992221 94 6 0.000913533 -0.000188930 0.000536932 95 1 -0.000311336 0.000992012 -0.000143785 96 1 -0.000471024 0.000305442 0.000663685 97 1 -0.000284314 0.000988780 -0.005911207 98 6 0.003728796 0.004560772 -0.000027854 99 1 0.001451098 -0.001285435 -0.000033704 100 1 0.001676631 0.004108382 -0.001620602 101 1 -0.000234253 -0.000439161 -0.000535252 102 6 0.001710350 -0.000440492 0.000204557 103 1 0.000250237 -0.000621571 0.000774196 104 6 0.000357274 -0.000089676 0.000239522 105 1 0.000766642 0.000000835 -0.000268169 106 1 -0.000345092 0.000038597 -0.000057734 107 1 -0.000703593 -0.000286950 -0.000546652 108 6 -0.000549068 0.000140488 0.001275589 109 1 -0.000077140 0.000411069 -0.000553850 110 1 -0.000006128 0.000020485 -0.000089150 111 1 -0.000475966 -0.000786684 0.001414311 112 6 -0.001028270 0.001138584 0.000151605 113 1 0.000366368 0.000250739 0.000044768 114 1 0.000173222 0.000892554 0.000574502 115 1 -0.000024544 -0.000117178 -0.000140486 116 6 -0.000056485 0.000429676 0.000006378 117 1 0.000440238 0.000415563 -0.000007703 118 1 0.000074485 -0.000110914 -0.000039412 119 1 -0.000023683 0.000143991 -0.000393521 ------------------------------------------------------------------- Cartesian Forces: Max 0.014762969 RMS 0.002241568 Leave Link 716 at Sat Oct 7 00:41:16 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095202696 RMS 0.009146744 Search for a local minimum. Step number 17 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91467D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 12 14 13 16 17 15 DE= 2.43D-02 DEPred=-1.69D-03 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.47D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88518. Iteration 1 RMS(Cart)= 0.36938424 RMS(Int)= 0.01783223 Iteration 2 RMS(Cart)= 0.22493024 RMS(Int)= 0.00322363 Iteration 3 RMS(Cart)= 0.01317438 RMS(Int)= 0.00004617 Iteration 4 RMS(Cart)= 0.00003351 RMS(Int)= 0.00004524 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004524 ITry= 1 IFail=0 DXMaxC= 2.06D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73634 0.00330 0.01922 0.00000 0.01922 4.75555 R2 3.77289 0.01533 0.00389 0.00000 0.00389 3.77678 R3 3.76207 0.00559 0.02291 0.00000 0.02291 3.78498 R4 4.64203 0.00669 0.07787 0.00000 0.07787 4.71990 R5 3.81656 0.00695 -0.03568 0.00000 -0.03568 3.78087 R6 3.74608 0.03203 0.03404 0.00000 0.03404 3.78012 R7 2.67539 0.00896 0.00397 0.00000 0.00396 2.67935 R8 2.69035 0.00922 0.00378 0.00000 0.00377 2.69412 R9 2.65064 -0.00062 0.00104 0.00000 0.00104 2.65168 R10 2.88133 0.00038 0.00084 0.00000 0.00084 2.88217 R11 2.05708 -0.00001 -0.00036 0.00000 -0.00036 2.05671 R12 2.62988 -0.00515 -0.00246 0.00000 -0.00246 2.62742 R13 2.05751 0.00011 0.00033 0.00000 0.00033 2.05783 R14 2.63475 -0.00419 -0.00106 0.00000 -0.00106 2.63369 R15 2.05503 -0.00054 -0.00069 0.00000 -0.00069 2.05434 R16 2.64944 0.00090 -0.00126 0.00000 -0.00126 2.64818 R17 2.88506 -0.00383 0.00253 0.00000 0.00253 2.88759 R18 2.07606 -0.00252 -0.00470 0.00000 -0.00470 2.07136 R19 2.90526 0.00166 0.00609 0.00000 0.00609 2.91135 R20 2.91640 -0.00073 -0.00327 0.00000 -0.00327 2.91313 R21 2.07541 0.00005 -0.00024 0.00000 -0.00024 2.07517 R22 2.07668 -0.00014 -0.00076 0.00000 -0.00076 2.07592 R23 2.07317 0.00028 0.00102 0.00000 0.00102 2.07419 R24 2.07443 0.00018 0.00124 0.00000 0.00124 2.07567 R25 2.07910 -0.00099 -0.00289 0.00000 -0.00289 2.07621 R26 2.07738 -0.00032 -0.00060 0.00000 -0.00060 2.07678 R27 2.05713 0.00014 0.00557 0.00000 0.00557 2.06269 R28 2.90647 0.00056 0.00105 0.00000 0.00105 2.90752 R29 2.91632 0.00158 0.00372 0.00000 0.00372 2.92004 R30 2.07645 -0.00048 -0.00040 0.00000 -0.00040 2.07605 R31 2.07463 0.00003 -0.00033 0.00000 -0.00033 2.07430 R32 2.07632 -0.00098 -0.00231 0.00000 -0.00231 2.07401 R33 2.07395 0.00010 0.00045 0.00000 0.00045 2.07441 R34 2.07862 -0.00200 -0.00170 0.00000 -0.00170 2.07693 R35 2.07677 -0.00008 -0.00007 0.00000 -0.00007 2.07670 R36 2.69539 -0.00777 -0.01342 0.00000 -0.01344 2.68196 R37 2.68656 0.00630 -0.00376 0.00000 -0.00377 2.68279 R38 2.66033 -0.00316 -0.01065 0.00000 -0.01065 2.64968 R39 2.88730 -0.00106 -0.00323 0.00000 -0.00323 2.88407 R40 2.05611 -0.00018 0.00203 0.00000 0.00203 2.05814 R41 2.62974 -0.00104 0.00398 0.00000 0.00399 2.63373 R42 2.05925 -0.00022 -0.00143 0.00000 -0.00143 2.05782 R43 2.62958 -0.00015 0.00250 0.00000 0.00252 2.63210 R44 2.05368 0.00078 0.00230 0.00000 0.00230 2.05598 R45 2.64755 0.00108 0.00157 0.00000 0.00158 2.64912 R46 2.88404 0.00396 0.00228 0.00000 0.00228 2.88632 R47 2.05743 0.00211 0.00370 0.00000 0.00370 2.06113 R48 2.91209 0.00059 -0.00297 0.00000 -0.00297 2.90912 R49 2.91597 0.00017 0.00088 0.00000 0.00088 2.91685 R50 2.07487 -0.00042 0.00166 0.00000 0.00166 2.07652 R51 2.07579 0.00015 -0.00008 0.00000 -0.00008 2.07572 R52 2.07873 -0.00213 -0.00745 0.00000 -0.00745 2.07127 R53 2.06840 0.00233 0.00590 0.00000 0.00590 2.07431 R54 2.07655 0.00006 0.00023 0.00000 0.00023 2.07678 R55 2.07651 -0.00019 -0.00034 0.00000 -0.00034 2.07617 R56 2.07132 0.00195 0.00367 0.00000 0.00367 2.07499 R57 2.91142 0.00019 0.00000 0.00000 0.00000 2.91141 R58 2.90858 -0.00287 0.00161 0.00000 0.00161 2.91019 R59 2.07617 -0.00021 -0.00017 0.00000 -0.00017 2.07600 R60 2.07388 0.00057 0.00062 0.00000 0.00062 2.07450 R61 2.06374 0.00327 0.00693 0.00000 0.00693 2.07066 R62 2.07989 -0.01161 -0.00748 0.00000 -0.00748 2.07241 R63 2.07578 0.00041 0.00106 0.00000 0.00106 2.07683 R64 2.07787 -0.00020 -0.00061 0.00000 -0.00061 2.07726 R65 2.68320 0.01863 -0.00019 0.00000 -0.00019 2.68300 R66 2.68177 -0.00361 0.00246 0.00000 0.00245 2.68422 R67 2.65359 0.00039 -0.00256 0.00000 -0.00255 2.65104 R68 2.88713 0.01232 -0.00315 0.00000 -0.00315 2.88398 R69 2.05412 0.00083 0.00225 0.00000 0.00225 2.05638 R70 2.63075 -0.00034 0.00054 0.00000 0.00055 2.63130 R71 2.05768 -0.00008 0.00018 0.00000 0.00018 2.05786 R72 2.62755 -0.00016 0.00195 0.00000 0.00195 2.62951 R73 2.05671 -0.00003 0.00046 0.00000 0.00046 2.05717 R74 2.64843 -0.00054 0.00105 0.00000 0.00105 2.64948 R75 2.88442 0.00126 0.00240 0.00000 0.00240 2.88682 R76 2.07567 -0.00288 -0.00400 0.00000 -0.00400 2.07167 R77 2.90994 0.00120 0.00217 0.00000 0.00217 2.91211 R78 2.90847 -0.00067 0.00237 0.00000 0.00237 2.91084 R79 2.07510 0.00013 0.00018 0.00000 0.00018 2.07528 R80 2.06562 0.00200 0.00747 0.00000 0.00747 2.07308 R81 2.06852 0.00107 0.00383 0.00000 0.00383 2.07235 R82 2.06988 -0.01579 0.00485 0.00000 0.00485 2.07474 R83 2.06994 0.00203 0.00391 0.00000 0.00391 2.07385 R84 2.07775 -0.00086 -0.00076 0.00000 -0.00076 2.07699 R85 2.06098 0.00431 0.00264 0.00000 0.00264 2.06362 R86 2.90936 0.00094 -0.00148 0.00000 -0.00148 2.90788 R87 2.91800 -0.00085 -0.00091 0.00000 -0.00091 2.91709 R88 2.67362 0.02060 0.00456 0.00000 0.00455 2.67817 R89 2.67056 0.00706 0.00528 0.00000 0.00528 2.67584 R90 2.65970 0.00057 -0.00955 0.00000 -0.00955 2.65014 R91 2.87842 -0.01756 0.00448 0.00000 0.00448 2.88290 R92 2.05647 0.00017 0.00128 0.00000 0.00128 2.05776 R93 2.62749 -0.00460 0.00553 0.00000 0.00554 2.63302 R94 2.05936 -0.00019 -0.00147 0.00000 -0.00147 2.05789 R95 2.63353 -0.01024 -0.00099 0.00000 -0.00099 2.63254 R96 2.05795 -0.00057 -0.00084 0.00000 -0.00084 2.05711 R97 2.65081 -0.00351 -0.00027 0.00000 -0.00026 2.65055 R98 2.88285 0.00117 0.00420 0.00000 0.00420 2.88705 R99 2.05842 -0.01004 0.00278 0.00000 0.00278 2.06119 R100 2.90649 -0.00069 0.00168 0.00000 0.00168 2.90817 R101 2.91798 0.00166 -0.00058 0.00000 -0.00058 2.91739 R102 2.07514 0.00049 0.00140 0.00000 0.00140 2.07654 R103 2.07565 -0.00064 0.00012 0.00000 0.00012 2.07578 R104 2.08144 -0.00576 -0.00975 0.00000 -0.00975 2.07169 R105 2.08199 -0.00180 -0.00458 0.00000 -0.00458 2.07741 R106 2.07675 -0.00209 0.00009 0.00000 0.00009 2.07685 R107 2.07578 -0.00025 0.00025 0.00000 0.00025 2.07603 R108 2.07486 0.00051 0.00070 0.00000 0.00070 2.07556 R109 2.91404 -0.00020 -0.00128 0.00000 -0.00128 2.91275 R110 2.90909 0.00111 0.00343 0.00000 0.00343 2.91252 R111 2.07550 0.00034 -0.00027 0.00000 -0.00027 2.07523 R112 2.07594 0.00018 -0.00045 0.00000 -0.00045 2.07549 R113 2.07261 0.00087 0.00106 0.00000 0.00106 2.07367 R114 2.07508 -0.00046 -0.00140 0.00000 -0.00140 2.07367 R115 2.07652 -0.00007 0.00021 0.00000 0.00021 2.07672 R116 2.07719 -0.00104 -0.00029 0.00000 -0.00029 2.07690 R117 2.07531 0.00018 0.00025 0.00000 0.00025 2.07556 R118 2.07258 0.00000 -0.00315 0.00000 -0.00315 2.06943 R119 2.07508 0.00004 0.00075 0.00000 0.00075 2.07584 R120 2.07535 -0.00060 -0.00050 0.00000 -0.00050 2.07485 R121 2.07747 -0.00010 -0.00076 0.00000 -0.00076 2.07671 R122 2.07542 -0.00011 0.00002 0.00000 0.00002 2.07544 A1 2.02421 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2.96366 D271 1.17378 0.00094 -0.25109 0.00000 -0.25110 0.92268 D272 -1.00270 0.00048 -0.25844 0.00000 -0.25844 -1.26114 D273 -1.11975 0.00312 0.06357 0.00000 0.06353 -1.05621 D274 3.06460 0.00360 0.07630 0.00000 0.07628 3.14088 D275 0.97892 0.00340 0.07093 0.00000 0.07090 1.04982 D276 3.09882 0.00032 0.04398 0.00000 0.04401 -3.14035 D277 0.99998 0.00080 0.05672 0.00000 0.05676 1.05674 D278 -1.08570 0.00060 0.05135 0.00000 0.05138 -1.03432 D279 1.06059 -0.00430 0.05349 0.00000 0.05348 1.11408 D280 -1.03824 -0.00382 0.06622 0.00000 0.06623 -0.97202 D281 -3.12393 -0.00402 0.06086 0.00000 0.06085 -3.06307 D282 -1.00562 0.00108 0.03504 0.00000 0.03502 -0.97059 D283 -3.10179 -0.00018 0.03741 0.00000 0.03739 -3.06439 D284 1.08072 0.00069 0.04539 0.00000 0.04537 1.12610 D285 1.06575 -0.00171 0.02696 0.00000 0.02698 1.09272 D286 -1.03043 -0.00296 0.02933 0.00000 0.02935 -1.00108 D287 -3.13110 -0.00210 0.03731 0.00000 0.03733 -3.09377 D288 3.08864 0.00017 0.03226 0.00000 0.03226 3.12090 D289 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0.95160 0.00058 0.00203 0.00000 0.00203 0.95362 D308 -1.13690 0.00054 0.00100 0.00000 0.00099 -1.13591 Item Value Threshold Converged? Maximum Force 0.095203 0.000450 NO RMS Force 0.009147 0.000300 NO Maximum Displacement 2.063860 0.001800 NO RMS Displacement 0.538428 0.001200 NO Predicted change in Energy=-1.021609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 00:41:17 2017, MaxMem= 2147483648 cpu: 7.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 8.36D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.900955 -0.337263 0.648607 2 33 0 -1.735504 0.027492 0.541555 3 32 0 0.099252 -0.360330 -1.108169 4 6 0 3.578335 -1.295780 0.136767 5 6 0 3.518716 -2.477793 -0.644001 6 6 0 4.715927 -3.111908 -1.009495 7 1 0 4.671389 -4.000124 -1.636893 8 6 0 5.948428 -2.632305 -0.580478 9 1 0 6.867921 -3.135754 -0.875270 10 6 0 5.995462 -1.519737 0.257585 11 1 0 6.957953 -1.176410 0.628457 12 6 0 4.831659 -0.839221 0.640020 13 6 0 2.218737 -3.101193 -1.141588 14 1 0 1.376683 -2.635158 -0.616965 15 6 0 2.123482 -4.608279 -0.836424 16 1 0 2.855950 -5.188724 -1.413022 17 1 0 1.121289 -4.973049 -1.099698 18 1 0 2.296787 -4.802001 0.229971 19 6 0 2.026093 -2.826894 -2.646270 20 1 0 2.051113 -1.749109 -2.856586 21 1 0 1.060014 -3.221191 -2.990258 22 1 0 2.828099 -3.304839 -3.226028 23 6 0 4.954494 0.268210 1.685695 24 1 0 4.157618 0.998050 1.531557 25 6 0 6.268763 1.065956 1.626016 26 1 0 7.132275 0.459759 1.932273 27 1 0 6.203163 1.919327 2.313282 28 1 0 6.454298 1.450542 0.614970 29 6 0 4.757827 -0.347597 3.089193 30 1 0 3.783877 -0.848796 3.161525 31 1 0 4.807673 0.432003 3.862288 32 1 0 5.543586 -1.089109 3.290235 33 6 0 2.294349 1.588555 0.263659 34 6 0 2.965314 2.023555 -0.908858 35 6 0 3.201998 3.395778 -1.073181 36 1 0 3.735493 3.733851 -1.960462 37 6 0 2.753951 4.329274 -0.140299 38 1 0 2.953614 5.389793 -0.286067 39 6 0 2.022360 3.898636 0.963943 40 1 0 1.635689 4.629740 1.670815 41 6 0 1.769411 2.536898 1.180475 42 6 0 3.398898 1.102790 -2.046151 43 1 0 3.152392 0.072569 -1.786317 44 6 0 4.917326 1.156910 -2.293781 45 1 0 5.231095 2.170283 -2.580304 46 1 0 5.190934 0.471555 -3.107389 47 1 0 5.470111 0.859462 -1.395269 48 6 0 2.619965 1.432206 -3.337368 49 1 0 1.538588 1.362537 -3.162258 50 1 0 2.891738 0.722664 -4.131380 51 1 0 2.849656 2.446863 -3.690590 52 6 0 0.950564 2.140832 2.407460 53 1 0 0.581233 1.117037 2.262122 54 6 0 -0.300925 3.017420 2.604901 55 1 0 -0.037383 4.050295 2.870564 56 1 0 -0.910824 2.606138 3.419753 57 1 0 -0.911940 3.039911 1.695605 58 6 0 1.835813 2.136482 3.667591 59 1 0 2.680016 1.447042 3.546424 60 1 0 1.254851 1.826365 4.547443 61 1 0 2.236167 3.143304 3.852923 62 6 0 -3.087129 1.423471 0.064736 63 6 0 -2.769033 2.541732 -0.750184 64 6 0 -3.801418 3.410955 -1.133169 65 1 0 -3.568780 4.245747 -1.791312 66 6 0 -5.107559 3.235316 -0.683738 67 1 0 -5.893682 3.921336 -0.995590 68 6 0 -5.388323 2.196389 0.198309 69 1 0 -6.393539 2.085558 0.601202 70 6 0 -4.397252 1.288169 0.596606 71 6 0 -1.367849 2.852591 -1.268969 72 1 0 -0.637591 2.245876 -0.720839 73 6 0 -0.959988 4.320639 -1.038243 74 1 0 -1.563152 5.008837 -1.645367 75 1 0 0.093920 4.452418 -1.312798 76 1 0 -1.078739 4.599888 0.015577 77 6 0 -1.252968 2.490617 -2.761768 78 1 0 -1.483582 1.430500 -2.930180 79 1 0 -0.235986 2.683921 -3.126103 80 1 0 -1.958096 3.092019 -3.352634 81 6 0 -4.790491 0.256861 1.652753 82 1 0 -3.931522 -0.383425 1.864224 83 6 0 -2.714433 -1.646705 0.051483 84 6 0 -3.406166 -1.784646 -1.177750 85 6 0 -4.103065 -2.976407 -1.424227 86 1 0 -4.648453 -3.082399 -2.360741 87 6 0 -4.097304 -4.024588 -0.506258 88 1 0 -4.653235 -4.937831 -0.713199 89 6 0 -3.353567 -3.905782 0.665671 90 1 0 -3.317626 -4.736656 1.368062 91 6 0 -2.644057 -2.731822 0.958460 92 6 0 -3.388436 -0.740705 -2.290055 93 1 0 -2.819096 0.126283 -1.952579 94 6 0 -4.798102 -0.235237 -2.644552 95 1 0 -5.434885 -1.059660 -2.994300 96 1 0 -4.738708 0.512894 -3.446658 97 1 0 -5.272837 0.228511 -1.771960 98 6 0 -2.661074 -1.296182 -3.533343 99 1 0 -1.648699 -1.633849 -3.269566 100 1 0 -2.580496 -0.516233 -4.303428 101 1 0 -3.206540 -2.148197 -3.961632 102 6 0 -1.817410 -2.691099 2.242616 103 1 0 -1.192797 -1.787883 2.222543 104 6 0 -0.847453 -3.884471 2.346747 105 1 0 -1.386539 -4.834487 2.459968 106 1 0 -0.197454 -3.759861 3.223242 107 1 0 -0.217324 -3.951295 1.450851 108 6 0 -2.725057 -2.601028 3.484983 109 1 0 -3.354399 -1.702682 3.452429 110 1 0 -2.119781 -2.567219 4.401607 111 1 0 -3.385122 -3.478138 3.538835 112 6 0 -5.930295 -0.664443 1.183814 113 1 0 -6.178284 -1.385111 1.974690 114 1 0 -5.634593 -1.220198 0.287747 115 1 0 -6.835045 -0.085016 0.954991 116 6 0 -5.149940 0.960500 2.978865 117 1 0 -4.319228 1.589643 3.324732 118 1 0 -5.372516 0.212959 3.753031 119 1 0 -6.034101 1.600429 2.856541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752972 0.0429404 0.0373403 Leave Link 202 at Sat Oct 7 00:41:18 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11021.0500137665 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3267144307 Hartrees. Nuclear repulsion after empirical dispersion term = 11020.7232993358 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 00:41:18 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.77D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.75D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8128684221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1524 1540 1550 1556 1563 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 00:48:42 2017, MaxMem= 2147483648 cpu: 3554.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 00:48:42 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000046 0.000003 0.003740 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 -0.012269 0.002118 -0.024467 Ang= -3.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.15D-01 Max alpha theta= 11.768 degrees. Max beta theta= 11.321 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Leave Link 401 at Sat Oct 7 00:49:09 2017, MaxMem= 2147483648 cpu: 214.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21838141049 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21838141049 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.524 Goal= None Shift= 0.000 Gap= 419.551 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=4.87D-03 OVMax= 3.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.89D-05 CP: 1.00D+00 E= -8421.21875064736 Delta-E= -0.000369236870 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21875064736 IErMin= 2 ErrMin= 7.31D-05 ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-05 BMatP= 2.17D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-01 0.941D+00 Coeff: 0.589D-01 0.941D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.67D-06 MaxDP=1.24D-03 DE=-3.69D-04 OVMax= 2.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.63D-06 CP: 1.00D+00 9.84D-01 E= -8421.21868308836 Delta-E= 0.000067559002 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21875064736 IErMin= 2 ErrMin= 7.31D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 9.17D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.326D-02 0.660D+00 0.336D+00 Coeff-En: 0.000D+00 0.738D+00 0.262D+00 Coeff: 0.147D-02 0.703D+00 0.295D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=7.36D-04 DE= 6.76D-05 OVMax= 3.81D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -8421.22086025873 Delta-E= -0.002177170372 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22086025873 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=7.36D-04 DE=-2.18D-03 OVMax= 9.85D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -8421.22083764164 Delta-E= 0.000022617100 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22086025873 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D+00 0.387D+00 Coeff: 0.613D+00 0.387D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=3.21D-03 DE= 2.26D-05 OVMax= 1.64D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 9.59D-06 CP: 1.00D+00 8.96D-01 E= -8421.22083988980 Delta-E= -0.000002248162 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22086025873 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00 0.418D+00 0.392D+00 Coeff: 0.190D+00 0.418D+00 0.392D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=2.23D-03 DE=-2.25D-06 OVMax= 1.12D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 9.77D-01 3.64D-01 E= -8421.22086870195 Delta-E= -0.000028812148 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22086870195 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.277D+00 0.348D+00 0.363D+00 Coeff: 0.118D-01 0.277D+00 0.348D+00 0.363D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=5.84D-04 DE=-2.88D-05 OVMax= 2.86D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 9.68D-01 5.13D-01 4.35D-01 E= -8421.22087509497 Delta-E= -0.000006393020 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22087509497 IErMin= 5 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.176D+00 0.232D+00 0.272D+00 0.325D+00 Coeff: -0.459D-02 0.176D+00 0.232D+00 0.272D+00 0.325D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=7.22D-05 DE=-6.39D-06 OVMax= 3.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.04D-07 CP: 1.00D+00 9.71D-01 4.99D-01 4.92D-01 5.96D-01 E= -8421.22087558710 Delta-E= -0.000000492131 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22087558710 IErMin= 6 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.718D-01 0.981D-01 0.118D+00 0.193D+00 0.522D+00 Coeff: -0.352D-02 0.718D-01 0.981D-01 0.118D+00 0.193D+00 0.522D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.29D-05 DE=-4.92D-07 OVMax= 6.51D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.03D-08 CP: 1.00D+00 9.71D-01 5.02D-01 4.82D-01 6.24D-01 CP: 8.55D-01 E= -8421.22087560128 Delta-E= -0.000000014181 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22087560128 IErMin= 7 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 5.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.124D-01 0.189D-01 0.237D-01 0.636D-01 0.333D+00 Coeff-Com: 0.550D+00 Coeff: -0.119D-02 0.124D-01 0.189D-01 0.237D-01 0.636D-01 0.333D+00 Coeff: 0.550D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=5.75D-06 DE=-1.42D-08 OVMax= 1.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 9.72D-01 5.02D-01 4.85D-01 6.24D-01 CP: 8.89D-01 9.33D-01 E= -8421.22087560321 Delta-E= -0.000000001928 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22087560321 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-03 0.114D-02 0.299D-02 0.388D-02 0.226D-01 0.163D+00 Coeff-Com: 0.355D+00 0.452D+00 Coeff: -0.450D-03 0.114D-02 0.299D-02 0.388D-02 0.226D-01 0.163D+00 Coeff: 0.355D+00 0.452D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.10D-06 DE=-1.93D-09 OVMax= 9.45D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.72D-01 5.02D-01 4.86D-01 6.30D-01 CP: 8.96D-01 9.54D-01 8.92D-01 E= -8421.22087560317 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22087560321 IErMin= 9 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04-0.234D-02-0.240D-02-0.309D-02 0.199D-02 0.456D-01 Coeff-Com: 0.143D+00 0.355D+00 0.462D+00 Coeff: -0.672D-04-0.234D-02-0.240D-02-0.309D-02 0.199D-02 0.456D-01 Coeff: 0.143D+00 0.355D+00 0.462D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.22D-06 DE= 3.64D-11 OVMax= 4.42D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 9.72D-01 5.02D-01 4.87D-01 6.32D-01 CP: 9.05D-01 9.70D-01 9.39D-01 7.49D-01 E= -8421.22087560379 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 7.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22087560379 IErMin=10 ErrMin= 7.73D-08 ErrMax= 7.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-04-0.172D-02-0.199D-02-0.282D-02-0.323D-02-0.415D-02 Coeff-Com: 0.197D-01 0.128D+00 0.282D+00 0.584D+00 Coeff: 0.444D-04-0.172D-02-0.199D-02-0.282D-02-0.323D-02-0.415D-02 Coeff: 0.197D-01 0.128D+00 0.282D+00 0.584D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=6.37D-07 DE=-6.26D-10 OVMax= 1.53D-06 SCF Done: E(UB97D) = -8421.22087560 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403782730978D+03 PE=-4.204864713022D+04 EE= 1.420292022430D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 01:03:27 2017, MaxMem= 2147483648 cpu: 6828.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 01:03:29 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 01:03:29 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 01:05:25 2017, MaxMem= 2147483648 cpu: 929.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.33929645D-02 5.90397180D-02-3.58511800D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001248954 0.000164828 0.003556231 2 33 0.000671295 -0.000258949 0.001861845 3 32 0.000814773 0.000008515 -0.000265913 4 6 -0.000298566 -0.000663762 -0.001080307 5 6 -0.000446848 0.000104094 -0.000011037 6 6 0.000030759 0.000184173 -0.000121609 7 1 -0.000069064 -0.000086375 0.000048915 8 6 -0.000039211 -0.000080118 0.000032998 9 1 -0.000023438 -0.000032742 -0.000035315 10 6 -0.000106759 0.000301103 -0.000156596 11 1 0.000067841 0.000420742 -0.000265082 12 6 0.000324203 0.000642478 0.000078276 13 6 -0.000191690 0.000295822 -0.000410793 14 1 -0.000601627 0.000763004 0.000022182 15 6 -0.000042188 0.000179538 0.000106316 16 1 -0.000004885 -0.000060633 -0.000024304 17 1 -0.000133468 0.000017374 -0.000151121 18 1 0.000034318 0.000032469 -0.000055689 19 6 -0.000072456 0.000151670 -0.000113772 20 1 -0.000196684 0.000063216 -0.000196271 21 1 -0.000063276 -0.000063515 0.000111011 22 1 -0.000008939 0.000051175 0.000026496 23 6 0.000193875 0.000197424 -0.000079914 24 1 0.000994754 -0.000090691 -0.000437217 25 6 -0.000027388 -0.000541508 0.000110161 26 1 0.000125761 -0.000292099 0.000130224 27 1 -0.000103156 0.000044948 0.000048104 28 1 -0.000031697 -0.000025381 0.000165469 29 6 -0.000081317 0.000055953 -0.000209949 30 1 0.000052376 0.000003885 -0.000105550 31 1 0.000022076 -0.000047530 -0.000079040 32 1 0.000053085 -0.000046654 0.000058739 33 6 0.001102629 0.000796711 -0.002091402 34 6 -0.001171465 -0.000760794 0.000507811 35 6 0.000257307 -0.000066755 0.000178247 36 1 0.000248882 0.000029025 0.000039228 37 6 -0.000197418 -0.000198352 -0.000028117 38 1 0.000099975 -0.000041064 -0.000044387 39 6 -0.000599960 0.000250726 0.000250996 40 1 -0.000194844 -0.000049111 -0.000222035 41 6 0.000288130 -0.001177748 -0.000541152 42 6 0.000541678 0.000168307 -0.000065632 43 1 -0.000011987 0.000018624 0.000416716 44 6 -0.000519409 -0.000085053 0.000226270 45 1 -0.000146567 0.000163462 0.000018368 46 1 0.000072605 0.000052632 -0.000036758 47 1 0.000257700 -0.000002395 -0.000171865 48 6 -0.000256339 -0.000262260 0.000062513 49 1 0.000013239 0.000117085 -0.000052362 50 1 -0.000063179 -0.000061189 -0.000004358 51 1 0.000051197 0.000019830 0.000131384 52 6 0.000225100 0.000195358 0.000069800 53 1 -0.000181944 0.000223945 -0.000095786 54 6 -0.000275602 -0.000024954 0.000083912 55 1 0.000188259 0.000239001 0.000050225 56 1 0.000072252 -0.000083614 0.000144499 57 1 0.000436255 0.000087315 -0.000072016 58 6 -0.000268916 -0.000114955 0.000113373 59 1 0.000191196 -0.000044365 0.000064198 60 1 -0.000029270 0.000036460 0.000033837 61 1 -0.000026127 0.000083637 0.000040266 62 6 0.000292025 -0.001301469 -0.000662075 63 6 0.000913774 -0.000073521 0.000212880 64 6 0.000078816 -0.000191868 0.000229066 65 1 0.000031336 -0.000004111 0.000156778 66 6 -0.000139902 -0.000055753 0.000081036 67 1 -0.000011371 0.000055479 -0.000059521 68 6 0.000022657 0.000043796 0.000359664 69 1 -0.000063753 0.000024127 -0.000068965 70 6 -0.000511858 -0.000598278 0.000351507 71 6 -0.000324628 -0.000027276 -0.000245343 72 1 0.000518910 -0.000297791 -0.000081906 73 6 -0.000082066 -0.000317546 -0.000012209 74 1 -0.000020727 0.000117512 -0.000111236 75 1 0.000069864 0.000160300 0.000232805 76 1 -0.000116495 -0.000069028 0.000066336 77 6 -0.000025160 0.000629174 -0.000401081 78 1 -0.000468049 -0.000968863 -0.000464498 79 1 0.000147716 -0.000158111 0.000156570 80 1 -0.000000588 -0.000019402 0.000178573 81 6 0.000536472 -0.000017860 -0.000096749 82 1 -0.000701627 0.000073891 -0.000090595 83 6 -0.001080950 -0.000572681 -0.002117204 84 6 0.001210272 -0.000143657 0.000589844 85 6 -0.000092077 0.000134363 0.000228907 86 1 -0.000148402 0.000008792 -0.000047166 87 6 0.000120635 0.000096774 -0.000192830 88 1 -0.000087412 0.000079820 -0.000032689 89 6 0.000488894 -0.000578306 0.000489861 90 1 -0.000110891 -0.000069119 0.000223374 91 6 -0.000247094 0.000572344 -0.000069450 92 6 -0.000511175 0.000286646 -0.000252589 93 1 0.000011000 0.001134223 -0.000231664 94 6 0.000425917 0.000072381 0.000157950 95 1 0.000004356 -0.000106780 -0.000089201 96 1 -0.000076289 -0.000116012 0.000199907 97 1 -0.000420888 0.000282232 -0.000859959 98 6 0.000420187 -0.000118541 0.000316996 99 1 0.000021109 -0.000004688 -0.000072481 100 1 0.000027219 0.000058730 0.000011215 101 1 -0.000123695 0.000013226 0.000121364 102 6 0.000381460 -0.000125920 0.000101089 103 1 0.000387568 -0.000146567 0.000213937 104 6 -0.000074622 -0.000118081 -0.000138346 105 1 0.000263034 0.000020168 -0.000227263 106 1 -0.000059771 0.000054671 0.000056631 107 1 -0.000080573 0.000052692 0.000098447 108 6 -0.000047940 0.000391744 0.000294827 109 1 -0.000127078 0.000210625 0.000037164 110 1 0.000041108 0.000022776 0.000040259 111 1 -0.000027649 -0.000124109 0.000059260 112 6 -0.000297280 0.000333225 -0.000005314 113 1 -0.000031610 0.000171139 -0.000095358 114 1 0.000062377 0.000218814 0.000032760 115 1 -0.000022315 -0.000006622 0.000135491 116 6 0.000012256 0.000019752 -0.000198473 117 1 -0.000008290 0.000048838 -0.000048005 118 1 -0.000021710 -0.000008921 0.000000677 119 1 -0.000021909 0.000050663 -0.000026269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556231 RMS 0.000409095 Leave Link 716 at Sat Oct 7 01:05:25 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008227523 RMS 0.000823263 Search for a local minimum. Step number 18 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82326D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 12 14 13 16 15 18 ITU= 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00232 0.00236 0.00238 0.00241 Eigenvalues --- 0.00250 0.00265 0.00338 0.00347 0.00363 Eigenvalues --- 0.00383 0.00390 0.00412 0.00418 0.00442 Eigenvalues --- 0.00922 0.01041 0.01124 0.01207 0.01213 Eigenvalues --- 0.01246 0.01272 0.01282 0.01288 0.01350 Eigenvalues --- 0.01378 0.01518 0.01584 0.01728 0.01813 Eigenvalues --- 0.01891 0.01915 0.01982 0.01990 0.02050 Eigenvalues --- 0.02107 0.02113 0.02116 0.02121 0.02124 Eigenvalues --- 0.02129 0.02136 0.02137 0.02154 0.02160 Eigenvalues --- 0.02165 0.02170 0.02186 0.02196 0.02201 Eigenvalues --- 0.02205 0.03183 0.03454 0.03539 0.03598 Eigenvalues --- 0.03640 0.03666 0.03698 0.03707 0.03854 Eigenvalues --- 0.04352 0.04604 0.04755 0.04856 0.04861 Eigenvalues --- 0.04872 0.04880 0.04892 0.04917 0.04966 Eigenvalues --- 0.05256 0.05310 0.05358 0.05374 0.05381 Eigenvalues --- 0.05386 0.05401 0.05438 0.05447 0.05451 Eigenvalues --- 0.05465 0.05465 0.05466 0.05472 0.05473 Eigenvalues --- 0.05475 0.05488 0.05492 0.05503 0.05530 Eigenvalues --- 0.05543 0.05545 0.05547 0.05551 0.05552 Eigenvalues --- 0.05557 0.05561 0.05564 0.05568 0.05570 Eigenvalues --- 0.05572 0.05580 0.05585 0.05586 0.05589 Eigenvalues --- 0.05591 0.05618 0.05629 0.05653 0.05881 Eigenvalues --- 0.06947 0.07504 0.08245 0.08505 0.09597 Eigenvalues --- 0.11593 0.12801 0.13203 0.13935 0.14441 Eigenvalues --- 0.15512 0.15800 0.15900 0.15954 0.15992 Eigenvalues --- 0.15992 0.15994 0.15994 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16010 0.16018 Eigenvalues --- 0.16026 0.16035 0.16041 0.16063 0.16101 Eigenvalues --- 0.16566 0.16709 0.16755 0.16879 0.16907 Eigenvalues --- 0.16978 0.17065 0.17405 0.17591 0.17992 Eigenvalues --- 0.18197 0.18295 0.18339 0.18394 0.18433 Eigenvalues --- 0.18491 0.18876 0.19422 0.21502 0.22088 Eigenvalues --- 0.22104 0.22131 0.22245 0.23377 0.23415 Eigenvalues --- 0.23426 0.23470 0.24260 0.24689 0.24797 Eigenvalues --- 0.24851 0.24863 0.24901 0.24945 0.24957 Eigenvalues --- 0.25034 0.25765 0.27470 0.27785 0.28039 Eigenvalues --- 0.28153 0.28238 0.28300 0.28312 0.28323 Eigenvalues --- 0.28328 0.28336 0.28358 0.28400 0.28440 Eigenvalues --- 0.28502 0.28535 0.28548 0.28568 0.28741 Eigenvalues --- 0.29207 0.29361 0.29478 0.29541 0.29602 Eigenvalues --- 0.29753 0.29918 0.31255 0.32852 0.33454 Eigenvalues --- 0.33744 0.33763 0.33782 0.33785 0.33790 Eigenvalues --- 0.33794 0.33799 0.33806 0.33810 0.33811 Eigenvalues --- 0.33812 0.33813 0.33826 0.33832 0.33840 Eigenvalues --- 0.33852 0.33854 0.33870 0.33874 0.33876 Eigenvalues --- 0.33884 0.33885 0.33894 0.33898 0.33900 Eigenvalues --- 0.33903 0.33911 0.33917 0.33925 0.33929 Eigenvalues --- 0.33932 0.33937 0.33955 0.34003 0.34003 Eigenvalues --- 0.34026 0.34034 0.34041 0.34056 0.34072 Eigenvalues --- 0.34080 0.34095 0.34105 0.34142 0.34170 Eigenvalues --- 0.34189 0.34274 0.34291 0.34318 0.34432 Eigenvalues --- 0.34507 0.34620 0.34747 0.34852 0.34906 Eigenvalues --- 0.34915 0.34918 0.34919 0.34921 0.34957 Eigenvalues --- 0.34986 0.35009 0.35016 0.35063 0.35116 Eigenvalues --- 0.35131 0.35245 0.36959 0.37400 0.39035 Eigenvalues --- 0.39358 0.39782 0.40123 0.40516 0.42331 Eigenvalues --- 0.42777 0.42810 0.43019 0.44522 0.45014 Eigenvalues --- 0.45180 0.45261 0.45312 0.45452 0.45547 Eigenvalues --- 0.45589 0.46100 0.46333 0.46778 0.46786 Eigenvalues --- 0.46815 0.47086 0.75216 0.82666 1.00282 Eigenvalues --- 1.18302 RFO step: Lambda=-1.59267921D-03 EMin= 1.09566884D-03 Quartic linear search produced a step of -0.34273. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.07837492 RMS(Int)= 0.00054137 Iteration 2 RMS(Cart)= 0.00189440 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000312 ITry= 1 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75555 0.00110 0.00085 0.01115 0.01200 4.76756 R2 3.77678 0.00184 0.00017 0.00480 0.00497 3.78174 R3 3.78498 0.00066 0.00102 0.00661 0.00763 3.79262 R4 4.71990 0.00104 0.00346 -0.00188 0.00158 4.72149 R5 3.78087 0.00125 -0.00159 0.00948 0.00789 3.78876 R6 3.78012 0.00152 0.00151 0.00172 0.00323 3.78335 R7 2.67935 0.00243 0.00018 0.00068 0.00085 2.68021 R8 2.69412 -0.00148 0.00017 -0.00037 -0.00020 2.69392 R9 2.65168 0.00038 0.00004 -0.00013 -0.00008 2.65160 R10 2.88217 -0.00001 0.00004 0.00032 0.00036 2.88252 R11 2.05671 -0.00009 -0.00002 -0.00012 -0.00013 2.05658 R12 2.62742 -0.00020 -0.00011 0.00011 0.00000 2.62743 R13 2.05783 0.00002 0.00001 -0.00003 -0.00002 2.05782 R14 2.63369 -0.00058 -0.00005 -0.00042 -0.00046 2.63323 R15 2.05434 -0.00033 -0.00003 -0.00018 -0.00021 2.05413 R16 2.64818 0.00013 -0.00005 0.00030 0.00025 2.64843 R17 2.88759 0.00025 0.00011 -0.00025 -0.00014 2.88745 R18 2.07136 -0.00071 -0.00021 0.00026 0.00005 2.07141 R19 2.91135 0.00016 0.00027 -0.00067 -0.00040 2.91095 R20 2.91313 0.00007 -0.00015 0.00041 0.00027 2.91340 R21 2.07517 -0.00001 -0.00001 0.00005 0.00004 2.07520 R22 2.07592 -0.00007 -0.00003 -0.00007 -0.00010 2.07582 R23 2.07419 -0.00005 0.00005 -0.00030 -0.00025 2.07394 R24 2.07567 -0.00005 0.00006 -0.00036 -0.00031 2.07536 R25 2.07621 -0.00011 -0.00013 0.00008 -0.00005 2.07617 R26 2.07678 0.00001 -0.00003 0.00019 0.00016 2.07694 R27 2.06269 0.00092 0.00025 -0.00005 0.00019 2.06288 R28 2.90752 0.00052 0.00005 0.00027 0.00031 2.90783 R29 2.92004 -0.00032 0.00017 -0.00091 -0.00075 2.91929 R30 2.07605 -0.00020 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0.00032 0.00269 -0.01017 -0.00748 -0.07718 D196 -2.13797 0.00041 0.00268 -0.01004 -0.00737 -2.14533 D197 1.96583 0.00025 0.00278 -0.01163 -0.00885 1.95698 D198 3.13768 0.00009 0.00070 -0.00185 -0.00115 3.13653 D199 1.06942 0.00017 0.00069 -0.00173 -0.00104 1.06838 D200 -1.10997 0.00002 0.00079 -0.00331 -0.00252 -1.11249 D201 -1.17429 -0.00049 0.00163 -0.00820 -0.00657 -1.18086 D202 3.01756 -0.00048 0.00170 -0.00793 -0.00624 3.01132 D203 0.93373 -0.00038 0.00121 -0.00600 -0.00479 0.92894 D204 3.02463 0.00002 0.00229 -0.00892 -0.00663 3.01800 D205 0.93329 0.00002 0.00236 -0.00866 -0.00630 0.92699 D206 -1.15053 0.00013 0.00187 -0.00672 -0.00485 -1.15538 D207 0.99210 0.00023 0.00332 -0.01290 -0.00958 0.98252 D208 -1.09924 0.00023 0.00339 -0.01264 -0.00925 -1.10849 D209 3.10012 0.00034 0.00291 -0.01070 -0.00779 3.09232 D210 -1.01197 -0.00045 0.00191 -0.01475 -0.01284 -1.02480 D211 -3.10966 -0.00049 0.00240 -0.01664 -0.01424 -3.12390 D212 1.07875 -0.00019 0.00200 -0.01323 -0.01123 1.06752 D213 1.06892 0.00005 0.00129 -0.01073 -0.00944 1.05948 D214 -1.02877 0.00002 0.00178 -0.01262 -0.01084 -1.03962 D215 -3.12355 0.00032 0.00138 -0.00921 -0.00783 -3.13138 D216 3.08267 -0.00016 0.00091 -0.00930 -0.00839 3.07429 D217 0.98498 -0.00020 0.00139 -0.01119 -0.00979 0.97519 D218 -1.10980 0.00010 0.00100 -0.00778 -0.00678 -1.11657 D219 -3.13984 -0.00013 0.00489 -0.02135 -0.01646 3.12689 D220 1.05198 -0.00006 0.00505 -0.02192 -0.01687 1.03510 D221 -1.05460 -0.00016 0.00475 -0.02138 -0.01663 -1.07123 D222 1.05265 0.00005 0.00495 -0.02012 -0.01517 1.03748 D223 -1.03873 0.00011 0.00511 -0.02069 -0.01558 -1.05430 D224 3.13789 0.00002 0.00482 -0.02015 -0.01534 3.12255 D225 -0.96989 -0.00004 0.00500 -0.02043 -0.01543 -0.98532 D226 -3.06127 0.00002 0.00516 -0.02100 -0.01584 -3.07711 D227 1.11534 -0.00008 0.00486 -0.02047 -0.01560 1.09974 D228 -0.98208 0.00032 -0.00018 0.00260 0.00242 -0.97966 D229 -3.08140 0.00033 -0.00025 0.00296 0.00271 -3.07869 D230 1.11356 0.00032 -0.00022 0.00290 0.00268 1.11624 D231 1.08151 -0.00007 -0.00043 0.00103 0.00060 1.08211 D232 -1.01781 -0.00006 -0.00050 0.00139 0.00089 -1.01692 D233 -3.10604 -0.00008 -0.00047 0.00133 0.00086 -3.10518 D234 3.10825 -0.00024 -0.00074 0.00241 0.00167 3.10991 D235 1.00893 -0.00022 -0.00082 0.00277 0.00196 1.01088 D236 -1.07930 -0.00024 -0.00079 0.00271 0.00192 -1.07738 D237 -3.10611 0.00025 -0.00076 0.00519 0.00441 -3.10170 D238 0.08948 0.00096 0.00178 0.00308 0.00485 0.09433 D239 0.08670 -0.00012 0.00103 -0.00659 -0.00557 0.08113 D240 -3.00089 0.00059 0.00357 -0.00870 -0.00513 -3.00603 D241 3.10685 -0.00050 0.00124 -0.00781 -0.00658 3.10027 D242 -0.04492 -0.00016 0.00215 -0.01163 -0.00949 -0.05441 D243 -0.08356 0.00004 -0.00038 0.00321 0.00283 -0.08073 D244 3.04786 0.00038 0.00053 -0.00061 -0.00009 3.04777 D245 3.12617 0.00024 -0.00009 0.00401 0.00392 3.13009 D246 -0.02840 0.00004 -0.00080 0.00481 0.00401 -0.02439 D247 -0.06578 -0.00033 -0.00246 0.00596 0.00350 -0.06228 D248 3.06284 -0.00053 -0.00317 0.00675 0.00358 3.06643 D249 -0.06004 -0.00017 -0.00121 0.00619 0.00498 -0.05506 D250 -2.12197 -0.00066 -0.00290 0.01231 0.00941 -2.11256 D251 1.98045 -0.00027 -0.00145 0.00717 0.00572 1.98617 D252 3.13495 0.00048 0.00129 0.00410 0.00540 3.14035 D253 1.07303 -0.00001 -0.00040 0.01021 0.00982 1.08285 D254 -1.10774 0.00038 0.00105 0.00508 0.00613 -1.10161 D255 3.13120 0.00006 0.00056 -0.00109 -0.00053 3.13067 D256 -0.03258 -0.00001 -0.00011 0.00031 0.00021 -0.03237 D257 -0.02347 -0.00014 -0.00016 -0.00028 -0.00044 -0.02391 D258 3.09594 -0.00021 -0.00082 0.00112 0.00030 3.09624 D259 -3.10298 -0.00007 0.00051 -0.00207 -0.00156 -3.10454 D260 0.03604 -0.00005 0.00078 -0.00388 -0.00309 0.03294 D261 0.01642 -0.00014 -0.00015 -0.00066 -0.00081 0.01561 D262 -3.12775 -0.00012 0.00012 -0.00246 -0.00234 -3.13009 D263 0.02165 0.00008 -0.00053 0.00211 0.00158 0.02323 D264 -3.11027 -0.00026 -0.00139 0.00571 0.00430 -3.10596 D265 -3.12250 0.00010 -0.00026 0.00032 0.00006 -3.12244 D266 0.02876 -0.00024 -0.00112 0.00391 0.00278 0.03155 D267 -0.16783 0.00017 -0.01199 0.06812 0.05613 -0.11170 D268 -2.20881 0.00002 -0.01206 0.06796 0.05590 -2.15291 D269 1.89056 0.00037 -0.01239 0.07232 0.05994 1.95049 D270 2.96366 0.00053 -0.01109 0.06434 0.05326 3.01691 D271 0.92268 0.00037 -0.01116 0.06419 0.05303 0.97571 D272 -1.26114 0.00072 -0.01149 0.06855 0.05707 -1.20408 D273 -1.05621 0.00004 0.00284 -0.01253 -0.00969 -1.06590 D274 3.14088 0.00001 0.00340 -0.01500 -0.01160 3.12928 D275 1.04982 0.00016 0.00316 -0.01313 -0.00996 1.03986 D276 -3.14035 -0.00016 0.00195 -0.00846 -0.00651 3.13632 D277 1.05674 -0.00019 0.00251 -0.01093 -0.00842 1.04832 D278 -1.03432 -0.00004 0.00227 -0.00905 -0.00678 -1.04110 D279 1.11408 -0.00013 0.00238 -0.01055 -0.00817 1.10590 D280 -0.97202 -0.00016 0.00294 -0.01303 -0.01008 -0.98210 D281 -3.06307 -0.00001 0.00271 -0.01115 -0.00844 -3.07152 D282 -0.97059 0.00022 0.00156 -0.00791 -0.00634 -0.97694 D283 -3.06439 0.00019 0.00167 -0.00893 -0.00727 -3.07166 D284 1.12610 0.00016 0.00202 -0.01006 -0.00803 1.11806 D285 1.09272 -0.00013 0.00119 -0.00748 -0.00628 1.08644 D286 -1.00108 -0.00016 0.00130 -0.00850 -0.00720 -1.00828 D287 -3.09377 -0.00019 0.00165 -0.00963 -0.00797 -3.10175 D288 3.12090 -0.00014 0.00143 -0.00789 -0.00646 3.11443 D289 1.02709 -0.00017 0.00154 -0.00892 -0.00738 1.01971 D290 -1.06560 -0.00020 0.00189 -0.01004 -0.00815 -1.07375 D291 -1.16435 0.00009 -0.00163 0.01023 0.00859 -1.15576 D292 3.03312 0.00007 -0.00145 0.00949 0.00804 3.04116 D293 0.94124 -0.00003 -0.00121 0.00797 0.00675 0.94799 D294 3.05648 0.00008 -0.00186 0.00999 0.00813 3.06461 D295 0.97076 0.00006 -0.00168 0.00925 0.00757 0.97833 D296 -1.12112 -0.00004 -0.00145 0.00773 0.00629 -1.11484 D297 1.01893 0.00018 -0.00128 0.00830 0.00703 1.02596 D298 -1.06679 0.00015 -0.00109 0.00756 0.00647 -1.06032 D299 3.12452 0.00006 -0.00086 0.00604 0.00518 3.12970 D300 -1.03522 -0.00023 0.00097 -0.00683 -0.00586 -1.04108 D301 -3.13656 -0.00024 0.00101 -0.00690 -0.00589 3.14074 D302 1.05710 -0.00024 0.00096 -0.00631 -0.00534 1.05175 D303 1.03123 0.00005 0.00070 -0.00271 -0.00201 1.02921 D304 -1.07011 0.00004 0.00074 -0.00278 -0.00204 -1.07215 D305 3.12354 0.00004 0.00069 -0.00219 -0.00150 3.12205 D306 3.05496 0.00021 0.00005 -0.00108 -0.00102 3.05394 D307 0.95362 0.00020 0.00009 -0.00114 -0.00105 0.95257 D308 -1.13591 0.00020 0.00004 -0.00055 -0.00051 -1.13641 Item Value Threshold Converged? Maximum Force 0.008228 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.326439 0.001800 NO RMS Displacement 0.078597 0.001200 NO Predicted change in Energy=-7.168520D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 01:05:31 2017, MaxMem= 2147483648 cpu: 41.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.90D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.905145 -0.370417 0.658240 2 33 0 -1.743819 0.036361 0.515820 3 32 0 0.102787 -0.411080 -1.106635 4 6 0 3.603594 -1.293487 0.140488 5 6 0 3.574882 -2.455907 -0.671634 6 6 0 4.787468 -3.058292 -1.039930 7 1 0 4.766408 -3.929761 -1.691453 8 6 0 6.006158 -2.568366 -0.583961 9 1 0 6.938096 -3.046499 -0.881777 10 6 0 6.023082 -1.479513 0.285405 11 1 0 6.974827 -1.130861 0.678078 12 6 0 4.842700 -0.830175 0.671697 13 6 0 2.293549 -3.091503 -1.201676 14 1 0 1.435064 -2.652878 -0.679998 15 6 0 2.224613 -4.606244 -0.930255 16 1 0 2.981249 -5.157981 -1.503859 17 1 0 1.236677 -4.986794 -1.223190 18 1 0 2.380565 -4.819193 0.135015 19 6 0 2.120419 -2.792121 -2.704092 20 1 0 2.137701 -1.710858 -2.895635 21 1 0 1.163924 -3.190307 -3.069632 22 1 0 2.936349 -3.251292 -3.279740 23 6 0 4.931007 0.246771 1.752019 24 1 0 4.113285 0.957355 1.617623 25 6 0 6.220583 1.085724 1.721616 26 1 0 7.102156 0.498116 2.012077 27 1 0 6.127336 1.915477 2.434126 28 1 0 6.395355 1.506319 0.723095 29 6 0 4.746589 -0.417289 3.134588 30 1 0 3.785463 -0.945108 3.185679 31 1 0 4.771794 0.339813 3.930875 32 1 0 5.550344 -1.143868 3.318117 33 6 0 2.293366 1.563343 0.287071 34 6 0 2.987019 2.007401 -0.870317 35 6 0 3.226534 3.381047 -1.020572 36 1 0 3.773823 3.725484 -1.896590 37 6 0 2.767616 4.307885 -0.086443 38 1 0 2.971814 5.369237 -0.220396 39 6 0 2.018246 3.870463 1.002731 40 1 0 1.623214 4.597403 1.708795 41 6 0 1.754849 2.508315 1.202362 42 6 0 3.445179 1.094650 -2.004409 43 1 0 3.212656 0.060713 -1.746259 44 6 0 4.965766 1.170687 -2.235738 45 1 0 5.270637 2.188310 -2.515787 46 1 0 5.256366 0.491516 -3.048757 47 1 0 5.512385 0.876825 -1.332424 48 6 0 2.674978 1.413412 -3.303185 49 1 0 1.593818 1.315821 -3.142242 50 1 0 2.974008 0.715729 -4.097862 51 1 0 2.884789 2.435611 -3.646442 52 6 0 0.914768 2.105939 2.413483 53 1 0 0.561977 1.077171 2.263914 54 6 0 -0.351784 2.966646 2.582479 55 1 0 -0.107843 4.004484 2.846674 56 1 0 -0.971233 2.551889 3.388452 57 1 0 -0.947069 2.975247 1.662927 58 6 0 1.773813 2.114795 3.691589 59 1 0 2.627118 1.433870 3.588289 60 1 0 1.178751 1.799691 4.560219 61 1 0 2.159557 3.126082 3.883175 62 6 0 -3.080789 1.439409 0.002310 63 6 0 -2.743381 2.548948 -0.815972 64 6 0 -3.763407 3.424487 -1.217642 65 1 0 -3.514930 4.254406 -1.875734 66 6 0 -5.077845 3.259690 -0.788697 67 1 0 -5.854575 3.948365 -1.117658 68 6 0 -5.378452 2.230083 0.097652 69 1 0 -6.389228 2.130887 0.489317 70 6 0 -4.398614 1.320550 0.519132 71 6 0 -1.329736 2.849793 -1.308629 72 1 0 -0.614505 2.236351 -0.748099 73 6 0 -0.916839 4.314853 -1.068317 74 1 0 -1.499809 5.006531 -1.691002 75 1 0 0.143866 4.436438 -1.317044 76 1 0 -1.057530 4.596849 -0.018151 77 6 0 -1.190321 2.498326 -2.801836 78 1 0 -1.414228 1.440024 -2.984430 79 1 0 -0.168591 2.698942 -3.147318 80 1 0 -1.887582 3.103987 -3.397716 81 6 0 -4.811146 0.311407 1.588897 82 1 0 -3.959979 -0.333107 1.817276 83 6 0 -2.753273 -1.634349 0.070863 84 6 0 -3.415998 -1.805905 -1.170035 85 6 0 -4.142102 -2.986682 -1.385154 86 1 0 -4.662089 -3.118776 -2.332579 87 6 0 -4.196747 -3.991792 -0.422067 88 1 0 -4.774787 -4.896493 -0.605295 89 6 0 -3.485592 -3.842222 0.766445 90 1 0 -3.497489 -4.640162 1.506957 91 6 0 -2.746204 -2.679684 1.027998 92 6 0 -3.336339 -0.812765 -2.324377 93 1 0 -2.745718 0.048151 -2.009730 94 6 0 -4.720023 -0.273572 -2.728509 95 1 0 -5.377500 -1.086685 -3.065606 96 1 0 -4.617832 0.445891 -3.552228 97 1 0 -5.195868 0.234246 -1.881275 98 6 0 -2.600628 -1.445647 -3.524654 99 1 0 -1.604035 -1.800187 -3.224253 100 1 0 -2.481406 -0.705653 -4.328335 101 1 0 -3.162326 -2.301156 -3.923549 102 6 0 -1.955434 -2.613245 2.333891 103 1 0 -1.339902 -1.703804 2.320532 104 6 0 -0.977731 -3.796260 2.475149 105 1 0 -1.512701 -4.750025 2.575803 106 1 0 -0.356460 -3.661601 3.370907 107 1 0 -0.319824 -3.862391 1.599585 108 6 0 -2.895331 -2.522964 3.552397 109 1 0 -3.532240 -1.631402 3.497865 110 1 0 -2.314151 -2.476735 4.484019 111 1 0 -3.547945 -3.406000 3.596629 112 6 0 -5.956606 -0.606113 1.125514 113 1 0 -6.207837 -1.322161 1.919532 114 1 0 -5.664887 -1.166994 0.231334 115 1 0 -6.858519 -0.022803 0.895481 116 6 0 -5.172365 1.040362 2.900554 117 1 0 -4.337992 1.667677 3.241042 118 1 0 -5.406301 0.307888 3.685740 119 1 0 -6.049975 1.685861 2.761876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753383 0.0424672 0.0372231 Leave Link 202 at Sat Oct 7 01:05:32 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11001.6305345757 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3257589742 Hartrees. Nuclear repulsion after empirical dispersion term = 11001.3047756015 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 01:05:32 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.82D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.81D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8272890636 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1503 1520 1536 1541 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 01:12:52 2017, MaxMem= 2147483648 cpu: 3516.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 01:12:53 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003147 0.005276 0.001578 Ang= 0.73 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26097363306 Leave Link 401 at Sat Oct 7 01:13:35 2017, MaxMem= 2147483648 cpu: 336.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20495445720 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20495445720 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 GapD= 0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.94D-05 MaxDP=6.23D-03 OVMax= 2.06D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.94D-05 CP: 1.00D+00 E= -8421.21925716380 Delta-E= -0.014302706593 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21925716380 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-04 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.106D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.106D-01 0.989D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=6.48D-03 DE=-1.43D-02 OVMax= 2.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 9.52D-01 E= -8421.21860616880 Delta-E= 0.000650994996 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21925716380 IErMin= 2 ErrMin= 1.22D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 4.24D-04 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.131D-02 0.721D+00 0.281D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.459D-03 0.774D+00 0.227D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.99D-03 DE= 6.51D-04 OVMax= 1.91D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 9.74D-01 4.59D-01 E= -8421.21935684455 Delta-E= -0.000750675747 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21935684455 IErMin= 4 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.449D+00 0.123D+00 0.429D+00 Coeff: -0.152D-02 0.449D+00 0.123D+00 0.429D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=1.65D-03 DE=-7.51D-04 OVMax= 7.78D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.71D-06 CP: 1.00D+00 9.80D-01 3.85D-01 4.19D-01 E= -8421.21937340289 Delta-E= -0.000016558341 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21937340289 IErMin= 5 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 1.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-03 0.268D+00 0.590D-01 0.374D+00 0.301D+00 Coeff: -0.978D-03 0.268D+00 0.590D-01 0.374D+00 0.301D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=1.37D-03 DE=-1.66D-05 OVMax= 6.99D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 9.83D-01 3.46D-01 6.63D-01 3.21D-01 E= -8421.21938718010 Delta-E= -0.000013777208 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21938718010 IErMin= 6 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 4.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-03 0.111D+00 0.191D-01 0.201D+00 0.255D+00 0.414D+00 Coeff: -0.437D-03 0.111D+00 0.191D-01 0.201D+00 0.255D+00 0.414D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=3.56D-04 DE=-1.38D-05 OVMax= 1.84D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22146676467 Delta-E= -0.002079584570 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22146676467 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=3.56D-04 DE=-2.08D-03 OVMax= 1.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -8421.22147442827 Delta-E= -0.000007663606 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22147442827 IErMin= 2 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-06 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.812D+00 Coeff: 0.188D+00 0.812D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.02D-03 DE=-7.66D-06 OVMax= 5.42D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 1.02D+00 E= -8421.22146166704 Delta-E= 0.000012761237 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22147442827 IErMin= 2 ErrMin= 2.53D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 8.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01 0.700D+00 0.282D+00 Coeff: 0.184D-01 0.700D+00 0.282D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=1.12D-03 DE= 1.28D-05 OVMax= 5.60D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.02D+00 1.76D-01 E= -8421.22147559940 Delta-E= -0.000013932360 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22147559940 IErMin= 4 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 8.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.500D+00 0.228D+00 0.273D+00 Coeff: -0.117D-02 0.500D+00 0.228D+00 0.273D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.80D-04 DE=-1.39D-05 OVMax= 1.89D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.00D+00 1.02D+00 3.57D-01 4.16D-01 E= -8421.22147681417 Delta-E= -0.000001214772 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22147681417 IErMin= 5 ErrMin= 7.22D-06 ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 4.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.270D+00 0.130D+00 0.224D+00 0.380D+00 Coeff: -0.436D-02 0.270D+00 0.130D+00 0.224D+00 0.380D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=9.15D-05 DE=-1.21D-06 OVMax= 4.82D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.03D+00 3.12D-01 5.05D-01 6.33D-01 E= -8421.22147693073 Delta-E= -0.000000116557 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22147693073 IErMin= 6 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.108D+00 0.543D-01 0.118D+00 0.292D+00 0.430D+00 Coeff: -0.255D-02 0.108D+00 0.543D-01 0.118D+00 0.292D+00 0.430D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.65D-05 DE=-1.17D-07 OVMax= 9.30D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.82D-08 CP: 1.00D+00 1.03D+00 3.20D-01 4.85D-01 6.51D-01 CP: 6.55D-01 E= -8421.22147694552 Delta-E= -0.000000014799 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22147694552 IErMin= 7 ErrMin= 5.25D-07 ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-03 0.218D-01 0.118D-01 0.354D-01 0.120D+00 0.297D+00 Coeff-Com: 0.515D+00 Coeff: -0.896D-03 0.218D-01 0.118D-01 0.354D-01 0.120D+00 0.297D+00 Coeff: 0.515D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=1.19D-05 DE=-1.48D-08 OVMax= 1.97D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.03D+00 3.19D-01 4.90D-01 6.63D-01 CP: 7.66D-01 7.78D-01 E= -8421.22147694769 Delta-E= -0.000000002168 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22147694769 IErMin= 8 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 6.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.203D-02 0.164D-02 0.105D-01 0.472D-01 0.146D+00 Coeff-Com: 0.334D+00 0.458D+00 Coeff: -0.306D-03 0.203D-02 0.164D-02 0.105D-01 0.472D-01 0.146D+00 Coeff: 0.334D+00 0.458D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=2.93D-06 DE=-2.17D-09 OVMax= 6.62D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.03D+00 3.19D-01 4.92D-01 6.71D-01 CP: 7.67D-01 8.15D-01 7.38D-01 E= -8421.22147694709 Delta-E= 0.000000000600 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22147694769 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 9.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-04-0.342D-02-0.142D-02 0.105D-03 0.863D-02 0.440D-01 Coeff-Com: 0.134D+00 0.337D+00 0.481D+00 Coeff: -0.464D-04-0.342D-02-0.142D-02 0.105D-03 0.863D-02 0.440D-01 Coeff: 0.134D+00 0.337D+00 0.481D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=6.82D-07 DE= 6.00D-10 OVMax= 2.91D-06 SCF Done: E(UB97D) = -8421.22147695 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403755199577D+03 PE=-4.200975368265D+04 EE= 1.418347223052D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 01:28:52 2017, MaxMem= 2147483648 cpu: 7298.5 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 01:28:58 2017, MaxMem= 2147483648 cpu: 41.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 01:28:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 01:30:54 2017, MaxMem= 2147483648 cpu: 923.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.05482969D-03 6.30182154D-02-2.78527944D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001305507 -0.000829081 0.003046548 2 33 0.000514713 -0.000311548 0.001293305 3 32 0.000667324 -0.000630458 -0.000380326 4 6 -0.000306009 0.000711748 -0.000890248 5 6 -0.000160765 -0.000052366 0.000184068 6 6 -0.000084110 -0.000022074 -0.000123954 7 1 -0.000062208 -0.000071956 0.000026946 8 6 -0.000053576 -0.000069490 0.000020562 9 1 -0.000018332 -0.000005269 -0.000019926 10 6 0.000026232 0.000167612 -0.000050446 11 1 0.000018811 0.000137413 -0.000065973 12 6 0.000682750 0.000842221 0.000417513 13 6 -0.000624799 0.000071027 -0.000666448 14 1 -0.000643385 0.000751944 0.000044835 15 6 0.000078914 0.000297437 0.000090748 16 1 -0.000047776 -0.000092963 0.000011426 17 1 -0.000060539 0.000060001 -0.000007067 18 1 0.000079981 0.000131301 0.000060905 19 6 0.000108848 -0.000214363 -0.000038444 20 1 0.000064199 0.000039763 0.000030211 21 1 -0.000095527 0.000047556 0.000024854 22 1 0.000095606 0.000069417 0.000081225 23 6 0.000019851 -0.000213853 -0.000106633 24 1 0.000901902 0.000010508 -0.000370024 25 6 -0.000046523 -0.000369710 -0.000179632 26 1 0.000146428 -0.000115182 0.000047613 27 1 -0.000049816 0.000068895 0.000048863 28 1 -0.000106429 -0.000028235 0.000187494 29 6 0.000252007 0.000000080 -0.000130076 30 1 0.000042679 0.000040601 0.000034954 31 1 -0.000001987 -0.000078198 0.000001342 32 1 0.000030774 -0.000074424 -0.000009956 33 6 0.001531415 0.000018254 -0.002040954 34 6 -0.000815993 -0.000335455 0.001065447 35 6 0.000232116 0.000047888 0.000432009 36 1 0.000160315 -0.000002922 -0.000073939 37 6 -0.000068926 -0.000272983 -0.000273981 38 1 0.000058329 0.000041849 -0.000053394 39 6 -0.000309422 0.000484394 0.000056647 40 1 -0.000029632 -0.000065856 0.000158714 41 6 -0.000174980 -0.000070613 -0.000861858 42 6 0.000409831 0.000306902 -0.000057277 43 1 0.000064429 -0.000624116 0.000005082 44 6 -0.000342951 0.000154026 0.000087249 45 1 -0.000090531 0.000061956 -0.000037737 46 1 0.000062595 0.000051881 0.000057663 47 1 0.000291951 -0.000082904 -0.000217378 48 6 -0.000360342 -0.000248747 0.000239902 49 1 0.000357338 0.000016187 0.000032699 50 1 -0.000051383 -0.000042337 -0.000049299 51 1 0.000098379 -0.000058395 0.000016251 52 6 -0.000014795 0.000399995 -0.000139950 53 1 -0.000097829 0.000208028 -0.000174224 54 6 -0.000314871 -0.000144767 0.000131944 55 1 0.000012460 0.000067412 -0.000044400 56 1 0.000041096 -0.000064456 0.000149577 57 1 0.000373776 -0.000069642 -0.000246079 58 6 -0.000127638 -0.000154814 0.000152154 59 1 -0.000205849 0.000064771 0.000092620 60 1 -0.000015331 0.000013222 0.000000264 61 1 -0.000041967 0.000089698 0.000042457 62 6 -0.000146285 -0.000529982 -0.000839675 63 6 0.000199009 -0.000021174 0.000330457 64 6 0.000134514 0.000107302 -0.000137544 65 1 -0.000080350 -0.000111403 0.000038489 66 6 -0.000244845 -0.000195242 -0.000016462 67 1 -0.000017441 0.000001719 -0.000044067 68 6 -0.000059271 -0.000061921 0.000191036 69 1 0.000002946 0.000098468 -0.000087715 70 6 -0.000358406 -0.000379833 0.000735934 71 6 0.000247924 0.000195065 -0.000476471 72 1 0.000430456 -0.000075647 -0.000380558 73 6 0.000006719 -0.000214452 0.000446854 74 1 0.000021621 0.000142480 -0.000071383 75 1 -0.000243199 -0.000119199 0.000021633 76 1 -0.000033019 -0.000042418 0.000248506 77 6 -0.000009370 0.000371078 -0.000155354 78 1 -0.000195875 0.000037899 -0.000113782 79 1 -0.000189911 -0.000103383 -0.000032019 80 1 -0.000086802 0.000039309 0.000126352 81 6 0.000293267 0.000278781 -0.000224486 82 1 -0.000353666 0.000036985 0.000307217 83 6 -0.001334456 0.000290985 -0.001425712 84 6 0.000733551 -0.000178088 0.000661665 85 6 -0.000088616 -0.000086637 0.000320612 86 1 -0.000008530 -0.000076590 -0.000083226 87 6 0.000102105 0.000211503 0.000013097 88 1 -0.000082959 -0.000020155 -0.000047670 89 6 0.000262434 -0.000408609 0.000103574 90 1 -0.000203165 -0.000071833 0.000190114 91 6 -0.000339237 -0.000106789 -0.000443924 92 6 -0.000268071 0.000365844 -0.000165497 93 1 -0.000371029 0.000105588 0.000151160 94 6 0.000297911 -0.000118450 0.000120576 95 1 0.000040916 0.000076533 -0.000064622 96 1 -0.000018471 -0.000064905 0.000114288 97 1 -0.000217425 0.000191879 -0.000777858 98 6 0.000410495 -0.000045219 0.000138285 99 1 0.000140625 -0.000056834 -0.000007593 100 1 0.000018436 0.000028365 -0.000016571 101 1 -0.000036095 -0.000058110 0.000023568 102 6 0.000663280 -0.000284846 0.000243501 103 1 0.000566469 -0.000163198 0.000414186 104 6 -0.000139581 0.000105315 -0.000182450 105 1 0.000365731 0.000073768 -0.000264794 106 1 -0.000024873 0.000031473 0.000013924 107 1 -0.000210866 -0.000029782 -0.000131460 108 6 -0.000079883 0.000287178 0.000254479 109 1 0.000117338 0.000045761 -0.000092483 110 1 0.000003175 0.000038211 -0.000063538 111 1 -0.000049437 -0.000152483 0.000135503 112 6 -0.000406626 0.000217891 0.000151906 113 1 -0.000040149 0.000117198 -0.000095258 114 1 0.000101152 0.000200408 0.000075699 115 1 -0.000005739 -0.000050029 0.000079971 116 6 0.000075311 -0.000009702 -0.000219468 117 1 -0.000013797 0.000074233 -0.000060108 118 1 0.000008666 -0.000014343 -0.000010208 119 1 0.000018074 0.000023229 0.000014906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046548 RMS 0.000360690 Leave Link 716 at Sat Oct 7 01:30:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007568712 RMS 0.000607229 Search for a local minimum. Step number 19 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60723D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 11 12 14 13 16 15 18 19 DE= -6.01D-04 DEPred=-7.17D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 8.4090D-02 6.6513D-01 Trust test= 8.39D-01 RLast= 2.22D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00105 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00233 0.00236 0.00238 0.00242 Eigenvalues --- 0.00250 0.00270 0.00340 0.00350 0.00373 Eigenvalues --- 0.00380 0.00402 0.00410 0.00438 0.00631 Eigenvalues --- 0.00980 0.01053 0.01124 0.01166 0.01239 Eigenvalues --- 0.01246 0.01267 0.01279 0.01334 0.01359 Eigenvalues --- 0.01414 0.01512 0.01628 0.01751 0.01787 Eigenvalues --- 0.01926 0.01941 0.01995 0.02069 0.02107 Eigenvalues --- 0.02112 0.02116 0.02119 0.02121 0.02132 Eigenvalues --- 0.02133 0.02140 0.02150 0.02160 0.02164 Eigenvalues --- 0.02173 0.02186 0.02196 0.02201 0.02205 Eigenvalues --- 0.02309 0.03011 0.03484 0.03565 0.03627 Eigenvalues --- 0.03657 0.03665 0.03696 0.03807 0.03818 Eigenvalues --- 0.04533 0.04724 0.04786 0.04853 0.04867 Eigenvalues --- 0.04876 0.04885 0.04898 0.04917 0.05084 Eigenvalues --- 0.05208 0.05314 0.05353 0.05376 0.05380 Eigenvalues --- 0.05397 0.05408 0.05436 0.05443 0.05453 Eigenvalues --- 0.05464 0.05467 0.05468 0.05472 0.05474 Eigenvalues --- 0.05480 0.05483 0.05499 0.05521 0.05532 Eigenvalues --- 0.05538 0.05544 0.05545 0.05549 0.05551 Eigenvalues --- 0.05554 0.05560 0.05571 0.05574 0.05575 Eigenvalues --- 0.05578 0.05580 0.05586 0.05589 0.05591 Eigenvalues --- 0.05619 0.05631 0.05637 0.05652 0.05899 Eigenvalues --- 0.07008 0.07447 0.08309 0.08536 0.09666 Eigenvalues --- 0.11587 0.12799 0.13332 0.13970 0.14514 Eigenvalues --- 0.15442 0.15808 0.15884 0.15956 0.15988 Eigenvalues --- 0.15990 0.15994 0.15994 0.15994 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16011 0.16022 Eigenvalues --- 0.16025 0.16033 0.16059 0.16095 0.16127 Eigenvalues --- 0.16524 0.16681 0.16734 0.16870 0.16931 Eigenvalues --- 0.17020 0.17047 0.17480 0.17629 0.18142 Eigenvalues --- 0.18235 0.18305 0.18342 0.18418 0.18497 Eigenvalues --- 0.18592 0.19369 0.20605 0.21601 0.22071 Eigenvalues --- 0.22105 0.22134 0.22281 0.23399 0.23412 Eigenvalues --- 0.23473 0.23484 0.24275 0.24690 0.24793 Eigenvalues --- 0.24835 0.24866 0.24923 0.24949 0.24976 Eigenvalues --- 0.25217 0.26707 0.27704 0.27819 0.28056 Eigenvalues --- 0.28167 0.28239 0.28298 0.28314 0.28326 Eigenvalues --- 0.28329 0.28363 0.28368 0.28407 0.28467 Eigenvalues --- 0.28502 0.28537 0.28551 0.28613 0.28753 Eigenvalues --- 0.29354 0.29454 0.29495 0.29541 0.29624 Eigenvalues --- 0.29759 0.30963 0.31631 0.32838 0.33569 Eigenvalues --- 0.33747 0.33774 0.33782 0.33786 0.33790 Eigenvalues --- 0.33794 0.33798 0.33806 0.33809 0.33810 Eigenvalues --- 0.33813 0.33814 0.33822 0.33829 0.33841 Eigenvalues --- 0.33852 0.33854 0.33863 0.33873 0.33874 Eigenvalues --- 0.33885 0.33885 0.33894 0.33895 0.33898 Eigenvalues --- 0.33903 0.33915 0.33920 0.33926 0.33928 Eigenvalues --- 0.33933 0.33951 0.33968 0.33999 0.34009 Eigenvalues --- 0.34026 0.34034 0.34042 0.34056 0.34080 Eigenvalues --- 0.34086 0.34097 0.34136 0.34150 0.34179 Eigenvalues --- 0.34248 0.34284 0.34317 0.34324 0.34422 Eigenvalues --- 0.34539 0.34618 0.34858 0.34904 0.34915 Eigenvalues --- 0.34918 0.34919 0.34921 0.34952 0.34987 Eigenvalues --- 0.35002 0.35015 0.35059 0.35106 0.35124 Eigenvalues --- 0.35227 0.35601 0.36901 0.37520 0.39266 Eigenvalues --- 0.39473 0.39807 0.40080 0.40938 0.42315 Eigenvalues --- 0.42786 0.42903 0.43193 0.44880 0.45109 Eigenvalues --- 0.45179 0.45271 0.45321 0.45508 0.45543 Eigenvalues --- 0.45598 0.46242 0.46655 0.46781 0.46852 Eigenvalues --- 0.47053 0.53471 0.69906 0.91127 1.18188 Eigenvalues --- 1.66387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-4.50531080D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 6.01D-04 SmlDif= 1.00D-05 RMS Error= 0.2364524044D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39658 -0.39658 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.12908511 RMS(Int)= 0.00176639 Iteration 2 RMS(Cart)= 0.00487994 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00003220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003220 ITry= 1 IFail=0 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76756 0.00030 0.00134 0.01706 0.01841 4.78596 R2 3.78174 0.00091 0.00056 0.00715 0.00771 3.78945 R3 3.79262 0.00047 0.00086 0.01582 0.01667 3.80929 R4 4.72149 0.00009 0.00018 -0.00503 -0.00486 4.71663 R5 3.78876 -0.00070 0.00088 0.01106 0.01194 3.80070 R6 3.78335 0.00019 0.00036 0.00369 0.00405 3.78740 R7 2.68021 0.00143 0.00010 -0.00003 0.00007 2.68027 R8 2.69392 -0.00179 -0.00002 -0.00096 -0.00098 2.69294 R9 2.65160 0.00047 -0.00001 -0.00013 -0.00013 2.65146 R10 2.88252 -0.00005 0.00004 0.00076 0.00080 2.88332 R11 2.05658 -0.00007 -0.00001 -0.00015 -0.00016 2.05642 R12 2.62743 0.00004 0.00000 0.00056 0.00055 2.62798 R13 2.05782 0.00002 0.00000 -0.00006 -0.00006 2.05776 R14 2.63323 -0.00034 -0.00005 -0.00043 -0.00048 2.63274 R15 2.05413 -0.00010 -0.00002 0.00015 0.00013 2.05426 R16 2.64843 -0.00021 0.00003 0.00009 0.00012 2.64855 R17 2.88745 0.00020 -0.00002 -0.00077 -0.00079 2.88667 R18 2.07141 -0.00071 0.00001 0.00037 0.00038 2.07180 R19 2.91095 0.00041 -0.00004 -0.00112 -0.00116 2.90979 R20 2.91340 -0.00005 0.00003 0.00065 0.00068 2.91408 R21 2.07520 -0.00001 0.00000 0.00014 0.00015 2.07535 R22 2.07582 -0.00002 -0.00001 -0.00022 -0.00023 2.07558 R23 2.07394 0.00006 -0.00003 -0.00059 -0.00061 2.07333 R24 2.07536 -0.00003 -0.00003 -0.00086 -0.00089 2.07447 R25 2.07617 -0.00006 -0.00001 0.00019 0.00018 2.07635 R26 2.07694 -0.00010 0.00002 0.00026 0.00028 2.07721 R27 2.06288 0.00079 0.00002 -0.00019 -0.00017 2.06272 R28 2.90783 0.00033 0.00004 0.00000 0.00004 2.90787 R29 2.91929 -0.00014 -0.00008 -0.00136 -0.00144 2.91785 R30 2.07597 -0.00016 -0.00001 0.00001 0.00000 2.07596 R31 2.07427 -0.00003 0.00000 0.00002 0.00002 2.07430 R32 2.07396 -0.00015 -0.00001 0.00022 0.00021 2.07417 R33 2.07437 0.00006 0.00000 -0.00028 -0.00028 2.07409 R34 2.07690 0.00005 0.00000 0.00026 0.00025 2.07716 R35 2.07666 -0.00007 0.00000 -0.00008 -0.00009 2.07657 R36 2.68440 -0.00048 0.00027 0.00739 0.00770 2.69210 R37 2.68629 -0.00109 0.00039 0.00718 0.00761 2.69391 R38 2.65024 0.00005 0.00006 0.00258 0.00263 2.65287 R39 2.88404 -0.00046 0.00000 0.00037 0.00036 2.88441 R40 2.05761 0.00000 -0.00006 -0.00116 -0.00122 2.05639 R41 2.63360 -0.00033 -0.00002 -0.00110 -0.00115 2.63244 R42 2.05807 -0.00004 0.00003 0.00057 0.00060 2.05867 R43 2.63154 -0.00012 -0.00006 -0.00097 -0.00108 2.63046 R44 2.05539 0.00013 -0.00007 -0.00091 -0.00097 2.05442 R45 2.64877 -0.00032 -0.00004 -0.00166 -0.00169 2.64708 R46 2.88730 -0.00008 0.00011 0.00036 0.00047 2.88777 R47 2.06122 -0.00060 0.00001 -0.00108 -0.00107 2.06015 R48 2.91010 0.00006 0.00011 0.00207 0.00218 2.91228 R49 2.91633 -0.00013 -0.00006 -0.00100 -0.00106 2.91527 R50 2.07606 -0.00004 -0.00005 -0.00094 -0.00099 2.07507 R51 2.07588 -0.00003 0.00002 0.00020 0.00022 2.07610 R52 2.07106 -0.00036 -0.00002 0.00058 0.00055 2.07161 R53 2.07383 0.00035 -0.00005 -0.00140 -0.00145 2.07237 R54 2.07671 0.00003 -0.00001 -0.00015 -0.00016 2.07656 R55 2.07589 0.00005 -0.00003 -0.00039 -0.00042 2.07547 R56 2.07457 0.00021 -0.00005 -0.00165 -0.00169 2.07288 R57 2.91136 0.00018 -0.00001 -0.00059 -0.00059 2.91077 R58 2.91017 0.00046 0.00000 0.00013 0.00012 2.91030 R59 2.07562 -0.00008 -0.00004 -0.00043 -0.00047 2.07514 R60 2.07469 0.00010 0.00002 0.00026 0.00028 2.07497 R61 2.07010 0.00041 -0.00006 -0.00171 -0.00178 2.06833 R62 2.07221 0.00020 -0.00002 0.00090 0.00087 2.07309 R63 2.07690 0.00000 0.00001 -0.00001 -0.00001 2.07689 R64 2.07716 -0.00007 -0.00001 -0.00015 -0.00016 2.07700 R65 2.68215 -0.00037 -0.00010 -0.00276 -0.00285 2.67930 R66 2.68441 -0.00063 0.00002 -0.00084 -0.00081 2.68359 R67 2.65125 -0.00007 0.00002 0.00050 0.00052 2.65177 R68 2.88554 0.00011 0.00018 0.00226 0.00244 2.88798 R69 2.05589 0.00007 -0.00005 -0.00085 -0.00091 2.05498 R70 2.63134 0.00014 0.00000 0.00035 0.00035 2.63169 R71 2.05780 0.00000 -0.00001 -0.00010 -0.00011 2.05770 R72 2.62942 0.00049 -0.00001 0.00029 0.00028 2.62969 R73 2.05703 -0.00001 -0.00002 -0.00013 -0.00015 2.05689 R74 2.64897 -0.00003 -0.00006 -0.00068 -0.00074 2.64824 R75 2.88637 0.00057 -0.00005 -0.00008 -0.00013 2.88624 R76 2.07187 -0.00054 0.00002 0.00042 0.00044 2.07231 R77 2.91204 0.00036 -0.00001 -0.00016 -0.00017 2.91187 R78 2.91081 0.00028 0.00000 -0.00035 -0.00036 2.91045 R79 2.07527 -0.00002 0.00000 -0.00001 -0.00001 2.07526 R80 2.07160 0.00025 -0.00017 -0.00293 -0.00310 2.06849 R81 2.07196 0.00025 -0.00004 -0.00099 -0.00103 2.07093 R82 2.07309 0.00004 -0.00018 -0.00261 -0.00279 2.07030 R83 2.07314 0.00021 -0.00008 -0.00140 -0.00148 2.07166 R84 2.07704 -0.00015 0.00001 0.00010 0.00010 2.07715 R85 2.06321 0.00038 -0.00005 -0.00029 -0.00034 2.06288 R86 2.90837 0.00005 0.00005 0.00071 0.00077 2.90913 R87 2.91673 -0.00024 -0.00004 -0.00058 -0.00062 2.91612 R88 2.67813 0.00027 -0.00001 0.00043 0.00044 2.67857 R89 2.67841 -0.00019 0.00029 0.00386 0.00416 2.68257 R90 2.65083 -0.00012 0.00008 0.00242 0.00250 2.65333 R91 2.88155 0.00009 -0.00015 -0.00163 -0.00178 2.87978 R92 2.05750 0.00005 -0.00003 -0.00063 -0.00066 2.05685 R93 2.63260 -0.00019 -0.00005 -0.00134 -0.00140 2.63121 R94 2.05814 -0.00005 0.00003 0.00055 0.00058 2.05872 R95 2.63254 -0.00021 0.00000 0.00039 0.00037 2.63291 R96 2.05729 0.00010 0.00002 0.00037 0.00039 2.05769 R97 2.65007 -0.00038 -0.00005 -0.00123 -0.00128 2.64878 R98 2.88769 -0.00039 0.00007 -0.00049 -0.00042 2.88727 R99 2.06059 0.00011 -0.00007 -0.00037 -0.00044 2.06015 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-0.03772 1.06202 D228 -0.97966 0.00021 0.00027 0.00152 0.00179 -0.97787 D229 -3.07869 0.00023 0.00030 0.00232 0.00263 -3.07606 D230 1.11624 0.00023 0.00030 0.00209 0.00239 1.11863 D231 1.08211 -0.00001 0.00007 0.00112 0.00118 1.08330 D232 -1.01692 0.00001 0.00010 0.00192 0.00202 -1.01490 D233 -3.10518 0.00000 0.00010 0.00169 0.00178 -3.10339 D234 3.10991 -0.00024 0.00019 0.00245 0.00263 3.11255 D235 1.01088 -0.00022 0.00022 0.00325 0.00347 1.01435 D236 -1.07738 -0.00023 0.00022 0.00302 0.00323 -1.07414 D237 -3.10170 0.00015 0.00049 0.01332 0.01366 -3.08804 D238 0.09433 0.00051 0.00054 -0.00097 -0.00055 0.09378 D239 0.08113 -0.00024 -0.00062 -0.02144 -0.02204 0.05909 D240 -3.00603 0.00013 -0.00058 -0.03572 -0.03625 -3.04228 D241 3.10027 -0.00007 -0.00074 -0.01517 -0.01605 3.08422 D242 -0.05441 0.00021 -0.00106 -0.01445 -0.01564 -0.07006 D243 -0.08073 0.00031 0.00032 0.01768 0.01801 -0.06272 D244 3.04777 0.00059 -0.00001 0.01840 0.01842 3.06619 D245 3.13009 0.00014 0.00044 0.00597 0.00641 3.13650 D246 -0.02439 0.00000 0.00045 0.00952 0.00994 -0.01445 D247 -0.06228 -0.00017 0.00039 0.01926 0.01964 -0.04264 D248 3.06643 -0.00031 0.00040 0.02281 0.02317 3.08960 D249 -0.05506 -0.00003 0.00056 0.01838 0.01892 -0.03613 D250 -2.11256 -0.00053 0.00105 0.03084 0.03188 -2.08068 D251 1.98617 0.00002 0.00064 0.02197 0.02261 2.00878 D252 3.14035 0.00031 0.00060 0.00426 0.00487 -3.13797 D253 1.08285 -0.00019 0.00110 0.01672 0.01783 1.10067 D254 -1.10161 0.00036 0.00069 0.00785 0.00856 -1.09305 D255 3.13067 0.00009 -0.00006 -0.00204 -0.00209 3.12858 D256 -0.03237 0.00013 0.00002 0.00599 0.00603 -0.02633 D257 -0.02391 -0.00005 -0.00005 0.00153 0.00147 -0.02244 D258 3.09624 -0.00001 0.00003 0.00956 0.00959 3.10583 D259 -3.10454 -0.00015 -0.00017 -0.01005 -0.01024 -3.11478 D260 0.03294 -0.00004 -0.00035 -0.00995 -0.01028 0.02267 D261 0.01561 -0.00011 -0.00009 -0.00201 -0.00211 0.01350 D262 -3.13009 0.00000 -0.00026 -0.00190 -0.00215 -3.13224 D263 0.02323 -0.00016 0.00018 -0.00181 -0.00167 0.02156 D264 -3.10596 -0.00044 0.00048 -0.00258 -0.00215 -3.10811 D265 -3.12244 -0.00005 0.00001 -0.00169 -0.00170 -3.12414 D266 0.03155 -0.00033 0.00031 -0.00247 -0.00218 0.02937 D267 -0.11170 0.00027 0.00629 0.11877 0.12505 0.01335 D268 -2.15291 0.00017 0.00626 0.11597 0.12223 -2.03068 D269 1.95049 0.00018 0.00672 0.12330 0.13001 2.08050 D270 3.01691 0.00056 0.00597 0.11953 0.12551 -3.14077 D271 0.97571 0.00046 0.00594 0.11673 0.12269 1.09840 D272 -1.20408 0.00047 0.00639 0.12406 0.13046 -1.07361 D273 -1.06590 0.00001 -0.00109 -0.01929 -0.02035 -1.08625 D274 3.12928 0.00004 -0.00130 -0.02348 -0.02476 3.10452 D275 1.03986 0.00012 -0.00112 -0.02020 -0.02130 1.01856 D276 3.13632 -0.00013 -0.00073 -0.01083 -0.01158 3.12474 D277 1.04832 -0.00010 -0.00094 -0.01502 -0.01599 1.03233 D278 -1.04110 -0.00002 -0.00076 -0.01175 -0.01253 -1.05364 D279 1.10590 -0.00005 -0.00092 -0.01425 -0.01516 1.09075 D280 -0.98210 -0.00002 -0.00113 -0.01844 -0.01957 -1.00167 D281 -3.07152 0.00006 -0.00095 -0.01516 -0.01611 -3.08763 D282 -0.97694 0.00017 -0.00071 -0.01454 -0.01523 -0.99217 D283 -3.07166 0.00017 -0.00081 -0.01597 -0.01677 -3.08843 D284 1.11806 0.00017 -0.00090 -0.01739 -0.01828 1.09978 D285 1.08644 -0.00008 -0.00070 -0.01247 -0.01318 1.07326 D286 -1.00828 -0.00009 -0.00081 -0.01391 -0.01472 -1.02301 D287 -3.10175 -0.00009 -0.00089 -0.01533 -0.01623 -3.11798 D288 3.11443 -0.00012 -0.00072 -0.01428 -0.01501 3.09943 D289 1.01971 -0.00012 -0.00083 -0.01571 -0.01655 1.00317 D290 -1.07375 -0.00012 -0.00091 -0.01714 -0.01805 -1.09181 D291 -1.15576 0.00014 0.00096 0.02771 0.02866 -1.12710 D292 3.04116 0.00009 0.00090 0.02591 0.02680 3.06795 D293 0.94799 0.00001 0.00076 0.02324 0.02398 0.97197 D294 3.06461 0.00009 0.00091 0.02573 0.02664 3.09125 D295 0.97833 0.00004 0.00085 0.02392 0.02478 1.00311 D296 -1.11484 -0.00004 0.00070 0.02126 0.02196 -1.09287 D297 1.02596 0.00020 0.00079 0.02223 0.02302 1.04898 D298 -1.06032 0.00014 0.00073 0.02042 0.02116 -1.03916 D299 3.12970 0.00006 0.00058 0.01775 0.01835 -3.13514 D300 -1.04108 -0.00026 -0.00066 -0.00421 -0.00487 -1.04595 D301 3.14074 -0.00029 -0.00066 -0.00435 -0.00501 3.13572 D302 1.05175 -0.00027 -0.00060 -0.00384 -0.00445 1.04731 D303 1.02921 0.00002 -0.00023 0.00140 0.00118 1.03039 D304 -1.07215 0.00000 -0.00023 0.00127 0.00104 -1.07111 D305 3.12205 0.00001 -0.00017 0.00177 0.00161 3.12365 D306 3.05394 0.00038 -0.00011 0.00708 0.00697 3.06091 D307 0.95257 0.00036 -0.00012 0.00695 0.00683 0.95941 D308 -1.13641 0.00037 -0.00006 0.00745 0.00740 -1.12901 Item Value Threshold Converged? Maximum Force 0.007569 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.651323 0.001800 NO RMS Displacement 0.129520 0.001200 NO Predicted change in Energy=-8.975567D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 01:30:55 2017, MaxMem= 2147483648 cpu: 9.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.52D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.902812 -0.436458 0.692820 2 33 0 -1.748728 0.026434 0.498058 3 32 0 0.102804 -0.510496 -1.087254 4 6 0 3.621122 -1.329474 0.172120 5 6 0 3.620028 -2.511478 -0.611814 6 6 0 4.846039 -3.074492 -0.997285 7 1 0 4.844232 -3.960734 -1.628768 8 6 0 6.054973 -2.527406 -0.581195 9 1 0 6.998157 -2.973912 -0.892284 10 6 0 6.048629 -1.422378 0.267241 11 1 0 6.994421 -1.029954 0.632208 12 6 0 4.852728 -0.809855 0.665965 13 6 0 2.352643 -3.212982 -1.091036 14 1 0 1.492636 -2.813740 -0.540609 15 6 0 2.375476 -4.726149 -0.806829 16 1 0 3.151324 -5.237269 -1.392422 17 1 0 1.406447 -5.165758 -1.079047 18 1 0 2.565412 -4.920728 0.256101 19 6 0 2.112540 -2.942047 -2.590008 20 1 0 2.080117 -1.864377 -2.796550 21 1 0 1.159841 -3.382796 -2.914613 22 1 0 2.924771 -3.376851 -3.189590 23 6 0 4.922646 0.291682 1.721976 24 1 0 4.062285 0.953540 1.607138 25 6 0 6.160080 1.200376 1.617728 26 1 0 7.087051 0.670710 1.876563 27 1 0 6.052914 2.039130 2.317648 28 1 0 6.261568 1.607636 0.603539 29 6 0 4.824387 -0.347686 3.124001 30 1 0 3.891200 -0.917393 3.220098 31 1 0 4.839030 0.430262 3.900396 32 1 0 5.667649 -1.030606 3.297355 33 6 0 2.315951 1.497909 0.304311 34 6 0 3.032056 1.929426 -0.849150 35 6 0 3.318706 3.296837 -0.986189 36 1 0 3.875621 3.630812 -1.859387 37 6 0 2.903041 4.229399 -0.038519 38 1 0 3.149069 5.283577 -0.160905 39 6 0 2.144978 3.810491 1.051188 40 1 0 1.786762 4.544628 1.768558 41 6 0 1.820627 2.459896 1.232448 42 6 0 3.480498 1.014235 -1.985418 43 1 0 3.247869 -0.017992 -1.722943 44 6 0 5.002638 1.080681 -2.217169 45 1 0 5.319230 2.093829 -2.498376 46 1 0 5.286163 0.398242 -3.030105 47 1 0 5.545945 0.781291 -1.313317 48 6 0 2.710156 1.335148 -3.282914 49 1 0 1.631499 1.211577 -3.128400 50 1 0 3.027434 0.654488 -4.085126 51 1 0 2.901563 2.366146 -3.609489 52 6 0 0.979304 2.082348 2.450989 53 1 0 0.598305 1.063770 2.307570 54 6 0 -0.260051 2.979381 2.629578 55 1 0 0.015802 4.013445 2.875509 56 1 0 -0.877302 2.591937 3.450887 57 1 0 -0.872072 2.992357 1.722265 58 6 0 1.851931 2.065761 3.719862 59 1 0 2.680661 1.356178 3.605081 60 1 0 1.257170 1.768735 4.595040 61 1 0 2.272606 3.063550 3.908194 62 6 0 -3.031623 1.478368 -0.041552 63 6 0 -2.662442 2.548618 -0.895073 64 6 0 -3.654234 3.446620 -1.318235 65 1 0 -3.380732 4.249111 -1.999227 66 6 0 -4.973972 3.332824 -0.888401 67 1 0 -5.730204 4.032601 -1.240680 68 6 0 -5.304656 2.341058 0.030036 69 1 0 -6.316151 2.286752 0.428367 70 6 0 -4.349940 1.420717 0.483222 71 6 0 -1.238244 2.786204 -1.395836 72 1 0 -0.543680 2.169689 -0.812684 73 6 0 -0.783044 4.246554 -1.210026 74 1 0 -1.337064 4.927260 -1.870103 75 1 0 0.282584 4.320937 -1.448886 76 1 0 -0.924290 4.578883 -0.175339 77 6 0 -1.111354 2.393293 -2.879605 78 1 0 -1.340075 1.333407 -3.036340 79 1 0 -0.092101 2.583177 -3.235821 80 1 0 -1.810022 2.989855 -3.483072 81 6 0 -4.784288 0.475796 1.601795 82 1 0 -3.944621 -0.168149 1.870019 83 6 0 -2.857687 -1.582072 0.051118 84 6 0 -3.491473 -1.722209 -1.208966 85 6 0 -4.306419 -2.843904 -1.430589 86 1 0 -4.799135 -2.953587 -2.394899 87 6 0 -4.485220 -3.816438 -0.450327 88 1 0 -5.131533 -4.673068 -0.638274 89 6 0 -3.819330 -3.695389 0.767525 90 1 0 -3.935722 -4.465713 1.528257 91 6 0 -2.991683 -2.596291 1.035259 92 6 0 -3.305426 -0.751443 -2.368838 93 1 0 -2.650422 0.059203 -2.048948 94 6 0 -4.632824 -0.092977 -2.785981 95 1 0 -5.354117 -0.840787 -3.142132 96 1 0 -4.458917 0.627357 -3.596800 97 1 0 -5.071545 0.441901 -1.934459 98 6 0 -2.607577 -1.454246 -3.552169 99 1 0 -1.642628 -1.878741 -3.237508 100 1 0 -2.426104 -0.738286 -4.365748 101 1 0 -3.228044 -2.272096 -3.941791 102 6 0 -2.266562 -2.569866 2.379842 103 1 0 -1.665617 -1.652905 2.435399 104 6 0 -1.283774 -3.749457 2.511701 105 1 0 -1.815470 -4.710433 2.516723 106 1 0 -0.721706 -3.666438 3.451964 107 1 0 -0.572190 -3.756744 1.677047 108 6 0 -3.263742 -2.549041 3.555483 109 1 0 -3.912352 -1.665607 3.509836 110 1 0 -2.728068 -2.536197 4.515081 111 1 0 -3.902615 -3.442498 3.531179 112 6 0 -5.940001 -0.447109 1.174630 113 1 0 -6.183822 -1.145928 1.986063 114 1 0 -5.661389 -1.026567 0.287628 115 1 0 -6.842933 0.134478 0.944562 116 6 0 -5.140067 1.276962 2.871772 117 1 0 -4.297506 1.908775 3.182760 118 1 0 -5.387179 0.589587 3.693023 119 1 0 -6.007808 1.926552 2.695704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756226 0.0417667 0.0368599 Leave Link 202 at Sat Oct 7 01:30:56 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10973.4044295650 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3275275871 Hartrees. Nuclear repulsion after empirical dispersion term = 10973.0769019778 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 01:30:56 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.86D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.81D-07 NDBF= 7492 NBFD= 7492 NRank= 7424 NBFDU= 7424 S*AI*S= 14.8441936738 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1563 1570 1580 1583 1602 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 01:38:16 2017, MaxMem= 2147483648 cpu: 3511.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 01:38:16 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.006323 0.004363 0.009911 Ang= 1.44 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26141800919 Leave Link 401 at Sat Oct 7 01:38:58 2017, MaxMem= 2147483648 cpu: 334.7 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.17528842808 DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.17528842808 IErMin= 1 ErrMin= 2.13D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 Gap= 0.440 Goal= None Shift= 0.000 GapD= 0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-04 MaxDP=1.03D-02 OVMax= 2.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-04 CP: 9.99D-01 E= -8421.21947461258 Delta-E= -0.044186184503 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21947461258 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: 0.110D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.110D-01 0.989D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=7.04D-03 DE=-4.42D-02 OVMax= 1.40D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.55D-05 CP: 9.99D-01 9.68D-01 E= -8421.21765740008 Delta-E= 0.001817212506 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21947461258 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 7.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.177D-02 0.715D+00 0.287D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.466D-03 0.774D+00 0.226D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=3.95D-03 DE= 1.82D-03 OVMax= 8.30D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.19D-06 CP: 9.99D-01 9.84D-01 5.04D-01 E= -8421.21978192338 Delta-E= -0.002124523300 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21978192338 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.156D-02 0.409D+00 0.873D-01 0.505D+00 Coeff-En: 0.000D+00 0.201D+00 0.000D+00 0.799D+00 Coeff: -0.156D-02 0.409D+00 0.873D-01 0.505D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.85D-06 MaxDP=1.15D-03 DE=-2.12D-03 OVMax= 6.46D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.09D-06 CP: 9.99D-01 9.90D-01 3.61D-01 6.66D-01 E= -8421.21985379372 Delta-E= -0.000071870345 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21985379372 IErMin= 5 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-05 BMatP= 2.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-03 0.216D+00 0.295D-01 0.371D+00 0.384D+00 Coeff: -0.885D-03 0.216D+00 0.295D-01 0.371D+00 0.384D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.46D-03 DE=-7.19D-05 OVMax= 7.47D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.96D-06 CP: 9.99D-01 9.90D-01 3.56D-01 7.73D-01 2.90D-01 E= -8421.21986152438 Delta-E= -0.000007730654 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21986152438 IErMin= 6 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 4.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-03 0.104D+00 0.723D-02 0.223D+00 0.347D+00 0.318D+00 Coeff: -0.432D-03 0.104D+00 0.723D-02 0.223D+00 0.347D+00 0.318D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=9.63D-04 DE=-7.73D-06 OVMax= 4.81D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22140576588 Delta-E= -0.001544241502 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22140576588 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=9.63D-04 DE=-1.54D-03 OVMax= 6.56D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -8421.22140006013 Delta-E= 0.000005705748 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22140576588 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D+00 0.488D+00 Coeff: 0.512D+00 0.488D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=3.07D-03 DE= 5.71D-06 OVMax= 1.51D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 9.18D-06 CP: 1.00D+00 9.59D-01 E= -8421.22136978077 Delta-E= 0.000030279360 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22140576588 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 4.86D-05 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01 Coeff-Com: 0.393D-01 0.600D+00 0.360D+00 Coeff-En: 0.000D+00 0.652D+00 0.348D+00 Coeff: 0.182D-01 0.628D+00 0.354D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=1.97D-03 DE= 3.03D-05 OVMax= 9.83D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.01D+00 3.97D-01 E= -8421.22141570186 Delta-E= -0.000045921090 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22141570186 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.443D+00 0.247D+00 0.312D+00 Coeff: -0.166D-02 0.443D+00 0.247D+00 0.312D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=1.25D-04 DE=-4.59D-05 OVMax= 4.16D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 1.01D+00 3.92D-01 5.97D-01 E= -8421.22141749059 Delta-E= -0.000001788725 Rises=F Damp=F DIIS: error= 8.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22141749059 IErMin= 5 ErrMin= 8.45D-06 ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 6.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.250D+00 0.137D+00 0.222D+00 0.397D+00 Coeff: -0.577D-02 0.250D+00 0.137D+00 0.222D+00 0.397D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=4.46D-05 DE=-1.79D-06 OVMax= 1.41D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.01D+00 3.86D-01 6.23D-01 7.93D-01 E= -8421.22141758728 Delta-E= -0.000000096694 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22141758728 IErMin= 6 ErrMin= 2.84D-06 ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.947D-01 0.506D-01 0.100D+00 0.293D+00 0.464D+00 Coeff: -0.329D-02 0.947D-01 0.506D-01 0.100D+00 0.293D+00 0.464D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.95D-05 DE=-9.67D-08 OVMax= 3.99D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.02D+00 3.88D-01 6.17D-01 8.11D-01 CP: 8.57D-01 E= -8421.22141760306 Delta-E= -0.000000015774 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22141760306 IErMin= 7 ErrMin= 4.42D-07 ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 6.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-03 0.117D-01 0.559D-02 0.193D-01 0.104D+00 0.283D+00 Coeff-Com: 0.577D+00 Coeff: -0.907D-03 0.117D-01 0.559D-02 0.193D-01 0.104D+00 0.283D+00 Coeff: 0.577D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=1.17D-05 DE=-1.58D-08 OVMax= 1.81D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.02D+00 3.88D-01 6.21D-01 8.30D-01 CP: 9.58D-01 9.05D-01 E= -8421.22141760411 Delta-E= -0.000000001055 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22141760411 IErMin= 8 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03-0.420D-02-0.275D-02 0.793D-03 0.349D-01 0.138D+00 Coeff-Com: 0.406D+00 0.427D+00 Coeff: -0.203D-03-0.420D-02-0.275D-02 0.793D-03 0.349D-01 0.138D+00 Coeff: 0.406D+00 0.427D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.75D-06 DE=-1.06D-09 OVMax= 9.30D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.02D+00 3.88D-01 6.24D-01 8.39D-01 CP: 9.56D-01 9.31D-01 7.69D-01 E= -8421.22141760501 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22141760501 IErMin= 9 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04-0.577D-02-0.324D-02-0.420D-02-0.248D-02 0.253D-01 Coeff-Com: 0.148D+00 0.316D+00 0.526D+00 Coeff: 0.347D-04-0.577D-02-0.324D-02-0.420D-02-0.248D-02 0.253D-01 Coeff: 0.148D+00 0.316D+00 0.526D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.60D-06 DE=-9.02D-10 OVMax= 3.67D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.81D-09 CP: 1.00D+00 1.02D+00 3.88D-01 6.26D-01 8.42D-01 CP: 9.59D-01 9.44D-01 8.59D-01 8.79D-01 E= -8421.22141760522 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22141760522 IErMin=10 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.302D-02-0.150D-02-0.368D-02-0.152D-01-0.320D-01 Coeff-Com: -0.403D-01 0.737D-01 0.364D+00 0.658D+00 Coeff: 0.122D-03-0.302D-02-0.150D-02-0.368D-02-0.152D-01-0.320D-01 Coeff: -0.403D-01 0.737D-01 0.364D+00 0.658D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=1.14D-06 DE=-2.07D-10 OVMax= 2.91D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.52D-09 CP: 1.00D+00 1.02D+00 3.88D-01 6.27D-01 8.44D-01 CP: 9.64D-01 9.54D-01 9.02D-01 1.08D+00 1.12D+00 E= -8421.22141760506 Delta-E= 0.000000000156 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22141760522 IErMin=11 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 9.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-04-0.519D-03-0.132D-03-0.153D-02-0.109D-01-0.326D-01 Coeff-Com: -0.788D-01-0.430D-01 0.103D+00 0.498D+00 0.566D+00 Coeff: 0.907D-04-0.519D-03-0.132D-03-0.153D-02-0.109D-01-0.326D-01 Coeff: -0.788D-01-0.430D-01 0.103D+00 0.498D+00 0.566D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=4.74D-07 DE= 1.56D-10 OVMax= 2.05D-06 SCF Done: E(UB97D) = -8421.22141761 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403735264708D+03 PE=-4.195324331874D+04 EE= 1.415520973444D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 01:56:26 2017, MaxMem= 2147483648 cpu: 8352.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 01:56:28 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 01:56:28 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 01:58:23 2017, MaxMem= 2147483648 cpu: 922.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.35235456D-02 7.76683823D-02-2.93970213D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.002038392 -0.002591427 0.000940658 2 33 0.001046420 -0.000112050 0.001768339 3 32 -0.000747160 -0.000349829 0.000109963 4 6 -0.000044783 0.000954649 -0.000857601 5 6 0.000026459 0.000044683 0.000248217 6 6 -0.000160378 -0.000447896 -0.000008804 7 1 -0.000308482 -0.000372562 0.000029859 8 6 -0.000095914 -0.000128681 0.000123843 9 1 -0.000020590 0.000068908 -0.000017360 10 6 0.000009770 0.000371613 0.000172041 11 1 0.000006217 0.000090261 -0.000004241 12 6 0.000743553 0.001447514 0.001581319 13 6 -0.000242124 -0.000613845 -0.000842201 14 1 0.000032005 0.000088096 -0.000093667 15 6 0.000437623 0.000869580 -0.000065394 16 1 0.000362878 0.000113850 0.000147949 17 1 0.000011282 0.000077052 0.000151360 18 1 0.000055221 0.000240728 0.000193165 19 6 0.000037602 -0.000142912 -0.000024297 20 1 -0.000137722 -0.000173430 -0.000265124 21 1 -0.000235421 0.000002626 0.000049241 22 1 0.000049801 0.000122166 0.000195970 23 6 -0.000557971 -0.000802569 0.000045243 24 1 -0.000438494 0.000696109 -0.000055043 25 6 -0.000028180 -0.000394791 -0.000273593 26 1 0.000180433 -0.000036937 0.000086176 27 1 0.000077684 0.000085251 0.000035057 28 1 -0.000296243 -0.000238767 0.000732955 29 6 0.000095428 -0.000093754 -0.000190067 30 1 -0.000191747 0.000334681 0.000253364 31 1 -0.000131255 0.000033815 -0.000011880 32 1 0.000002423 -0.000037103 -0.000148896 33 6 0.002167971 -0.002421761 -0.002101338 34 6 0.000579973 -0.000088943 0.002657107 35 6 0.000492792 0.001228837 0.000959180 36 1 0.000007624 -0.000095924 -0.000305909 37 6 0.000081764 -0.000923904 -0.000593924 38 1 -0.000033963 0.000216766 -0.000114686 39 6 0.000389209 0.000586794 -0.000926877 40 1 0.000002100 -0.000198268 0.000619091 41 6 -0.000845783 0.002505620 -0.001940682 42 6 -0.000020676 0.000428176 0.000529469 43 1 0.000642569 -0.000160456 0.000026343 44 6 -0.000377971 0.000538680 -0.000092286 45 1 0.000131555 -0.000181476 -0.000165351 46 1 -0.000004765 0.000085632 0.000202995 47 1 0.000822176 -0.000437354 -0.001440966 48 6 -0.000816414 -0.000114698 0.000475612 49 1 0.000684365 -0.000083081 0.000188824 50 1 -0.000021389 -0.000048430 -0.000146883 51 1 0.000215933 -0.000139667 -0.000190916 52 6 -0.000153761 0.000369842 -0.000505747 53 1 0.000252386 0.000767398 -0.000516209 54 6 -0.000393581 -0.000006282 0.000752172 55 1 -0.000000904 -0.000045698 0.000050771 56 1 0.000004506 -0.000122780 0.000290209 57 1 0.000763563 0.000025005 -0.001290928 58 6 -0.000350230 0.000246884 0.000138803 59 1 0.000089153 -0.000450609 0.000425073 60 1 0.000024504 -0.000017932 -0.000011603 61 1 -0.000054841 0.000089862 -0.000077356 62 6 -0.000792070 -0.000580806 -0.000696063 63 6 -0.000768401 -0.000283910 0.000448746 64 6 0.000379844 0.000596703 -0.000571850 65 1 -0.000127707 -0.000300853 -0.000168066 66 6 -0.000588940 -0.000154711 -0.000057341 67 1 -0.000041200 -0.000083066 0.000000291 68 6 -0.000143400 -0.000709793 0.000237719 69 1 0.000159358 0.000282349 -0.000240602 70 6 -0.000661817 -0.000359324 0.002123578 71 6 0.001796045 -0.000482571 -0.000598512 72 1 0.000553376 -0.000149507 -0.000600697 73 6 0.000087113 0.000247433 0.001437104 74 1 -0.000239616 -0.000057458 0.000021405 75 1 -0.001205211 -0.000825475 -0.000543115 76 1 0.000244966 0.000028949 0.000715407 77 6 0.000109113 0.000077600 0.000079345 78 1 -0.000362016 0.000245544 -0.000580437 79 1 -0.000464260 -0.000028440 -0.000387337 80 1 -0.000178692 0.000254650 -0.000035512 81 6 0.000592097 0.000925290 -0.000930468 82 1 -0.001399854 0.000471663 0.000127204 83 6 0.000065484 0.001360998 0.000639184 84 6 0.000072192 0.000681791 0.001111376 85 6 -0.000673180 -0.001131012 0.000312889 86 1 0.000264818 -0.000145047 -0.000124244 87 6 0.000182262 0.000839399 0.000658986 88 1 -0.000152995 -0.000174543 -0.000089493 89 6 -0.000086161 -0.000302361 -0.000970457 90 1 -0.000004882 0.000152009 -0.000314526 91 6 -0.000098704 -0.001476993 -0.001140906 92 6 -0.000345480 0.000687462 -0.000228654 93 1 -0.000453474 0.000648393 0.000499073 94 6 0.000373934 -0.000436386 0.000050246 95 1 -0.000118918 0.000457118 0.000065501 96 1 -0.000097495 0.000032754 0.000022748 97 1 -0.000011391 0.000358635 -0.001709354 98 6 0.000524934 -0.000195778 0.000260422 99 1 0.000524142 -0.000268628 0.000136060 100 1 0.000138422 -0.000015634 -0.000034523 101 1 -0.000046410 -0.000104105 -0.000417997 102 6 0.001209985 -0.000307342 0.000197502 103 1 0.000626976 -0.000607215 0.000278990 104 6 -0.000227339 0.000183771 -0.000098676 105 1 0.000524833 0.000085132 -0.000317905 106 1 -0.000133383 0.000013262 -0.000053299 107 1 -0.000332993 -0.000223621 -0.000362877 108 6 -0.000336719 -0.000080670 0.000448115 109 1 0.000280421 -0.000013406 -0.000288497 110 1 -0.000078864 0.000052884 -0.000269554 111 1 -0.000069725 -0.000379006 0.000608670 112 6 -0.000611912 0.000187038 0.000017020 113 1 0.000021047 0.000035195 -0.000068875 114 1 0.000145987 0.000376654 0.000509105 115 1 -0.000001073 -0.000406395 -0.000042878 116 6 0.000062664 0.000196310 -0.000032117 117 1 0.000086338 0.000111098 -0.000017828 118 1 0.000082472 -0.000021153 -0.000038786 119 1 -0.000032346 0.000057862 0.000124227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657107 RMS 0.000597716 Leave Link 716 at Sat Oct 7 01:58:23 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010334836 RMS 0.001042124 Search for a local minimum. Step number 20 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10421D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 12 14 13 16 15 18 20 19 DE= 5.93D-05 DEPred=-8.98D-04 R=-6.61D-02 Trust test=-6.61D-02 RLast= 4.60D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49946. Iteration 1 RMS(Cart)= 0.06427524 RMS(Int)= 0.00044341 Iteration 2 RMS(Cart)= 0.00124555 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000797 ITry= 1 IFail=0 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78596 -0.00196 -0.00919 0.00000 -0.00919 4.77677 R2 3.78945 0.00094 -0.00385 0.00000 -0.00385 3.78560 R3 3.80929 -0.00102 -0.00833 0.00000 -0.00833 3.80096 R4 4.71663 0.00017 0.00243 0.00000 0.00243 4.71905 R5 3.80070 -0.00239 -0.00597 0.00000 -0.00597 3.79474 R6 3.78740 0.00058 -0.00202 0.00000 -0.00202 3.78538 R7 2.68027 0.00035 -0.00003 0.00000 -0.00003 2.68024 R8 2.69294 0.00066 0.00049 0.00000 0.00049 2.69343 R9 2.65146 0.00044 0.00007 0.00000 0.00007 2.65153 R10 2.88332 0.00079 -0.00040 0.00000 -0.00040 2.88292 R11 2.05642 -0.00028 0.00008 0.00000 0.00008 2.05650 R12 2.62798 -0.00012 -0.00028 0.00000 -0.00028 2.62770 R13 2.05776 0.00004 0.00003 0.00000 0.00003 2.05779 R14 2.63274 -0.00046 0.00024 0.00000 0.00024 2.63298 R15 2.05426 -0.00005 -0.00007 0.00000 -0.00007 2.05420 R16 2.64855 -0.00011 -0.00006 0.00000 -0.00006 2.64849 R17 2.88667 0.00059 0.00039 0.00000 0.00039 2.88706 R18 2.07180 -0.00005 -0.00019 0.00000 -0.00019 2.07161 R19 2.90979 0.00116 0.00058 0.00000 0.00058 2.91037 R20 2.91408 0.00000 -0.00034 0.00000 -0.00034 2.91374 R21 2.07535 -0.00032 -0.00007 0.00000 -0.00007 2.07527 R22 2.07558 0.00002 0.00012 0.00000 0.00012 2.07570 R23 2.07333 0.00021 0.00031 0.00000 0.00031 2.07364 R24 2.07447 0.00018 0.00044 0.00000 0.00044 2.07492 R25 2.07635 -0.00020 -0.00009 0.00000 -0.00009 2.07626 R26 2.07721 -0.00012 -0.00014 0.00000 -0.00014 2.07708 R27 2.06272 -0.00071 0.00008 0.00000 0.00008 2.06280 R28 2.90787 0.00041 -0.00002 0.00000 -0.00002 2.90785 R29 2.91785 0.00002 0.00072 0.00000 0.00072 2.91857 R30 2.07596 -0.00016 0.00000 0.00000 0.00000 2.07596 R31 2.07430 -0.00003 -0.00001 0.00000 -0.00001 2.07429 R32 2.07417 -0.00059 -0.00011 0.00000 -0.00011 2.07407 R33 2.07409 0.00011 0.00014 0.00000 0.00014 2.07423 R34 2.07716 -0.00004 -0.00013 0.00000 -0.00013 2.07703 R35 2.07657 -0.00003 0.00004 0.00000 0.00004 2.07661 R36 2.69210 -0.00290 -0.00385 0.00000 -0.00386 2.68825 R37 2.69391 -0.00423 -0.00380 0.00000 -0.00381 2.69009 R38 2.65287 -0.00087 -0.00132 0.00000 -0.00131 2.65156 R39 2.88441 -0.00001 -0.00018 0.00000 -0.00018 2.88422 R40 2.05639 0.00029 0.00061 0.00000 0.00061 2.05700 R41 2.63244 -0.00026 0.00058 0.00000 0.00059 2.63303 R42 2.05867 -0.00020 -0.00030 0.00000 -0.00030 2.05837 R43 2.63046 0.00025 0.00054 0.00000 0.00055 2.63101 R44 2.05442 0.00055 0.00049 0.00000 0.00049 2.05490 R45 2.64708 0.00008 0.00085 0.00000 0.00085 2.64792 R46 2.88777 -0.00025 -0.00023 0.00000 -0.00023 2.88753 R47 2.06015 -0.00013 0.00053 0.00000 0.00053 2.06068 R48 2.91228 -0.00024 -0.00109 0.00000 -0.00109 2.91120 R49 2.91527 -0.00017 0.00053 0.00000 0.00053 2.91580 R50 2.07507 0.00020 0.00050 0.00000 0.00050 2.07556 R51 2.07610 -0.00010 -0.00011 0.00000 -0.00011 2.07599 R52 2.07161 -0.00170 -0.00028 0.00000 -0.00028 2.07134 R53 2.07237 0.00066 0.00073 0.00000 0.00073 2.07310 R54 2.07656 0.00009 0.00008 0.00000 0.00008 2.07664 R55 2.07547 0.00019 0.00021 0.00000 0.00021 2.07568 R56 2.07288 0.00086 0.00085 0.00000 0.00085 2.07372 R57 2.91077 0.00036 0.00030 0.00000 0.00030 2.91107 R58 2.91030 0.00056 -0.00006 0.00000 -0.00006 2.91023 R59 2.07514 0.00006 0.00024 0.00000 0.00024 2.07538 R60 2.07497 0.00017 -0.00014 0.00000 -0.00014 2.07483 R61 2.06833 0.00149 0.00089 0.00000 0.00089 2.06921 R62 2.07309 -0.00037 -0.00044 0.00000 -0.00044 2.07265 R63 2.07689 -0.00001 0.00000 0.00000 0.00000 2.07690 R64 2.07700 -0.00009 0.00008 0.00000 0.00008 2.07708 R65 2.67930 0.00051 0.00142 0.00000 0.00142 2.68072 R66 2.68359 -0.00135 0.00041 0.00000 0.00040 2.68400 R67 2.65177 -0.00010 -0.00026 0.00000 -0.00026 2.65151 R68 2.88798 0.00010 -0.00122 0.00000 -0.00122 2.88676 R69 2.05498 0.00035 0.00045 0.00000 0.00045 2.05543 R70 2.63169 0.00016 -0.00017 0.00000 -0.00017 2.63151 R71 2.05770 0.00001 0.00005 0.00000 0.00005 2.05775 R72 2.62969 0.00080 -0.00014 0.00000 -0.00014 2.62956 R73 2.05689 0.00010 0.00007 0.00000 0.00007 2.05696 R74 2.64824 0.00023 0.00037 0.00000 0.00037 2.64860 R75 2.88624 0.00090 0.00007 0.00000 0.00007 2.88630 R76 2.07231 -0.00077 -0.00022 0.00000 -0.00022 2.07209 R77 2.91187 0.00093 0.00009 0.00000 0.00009 2.91195 R78 2.91045 0.00108 0.00018 0.00000 0.00018 2.91063 R79 2.07526 -0.00013 0.00000 0.00000 0.00000 2.07526 R80 2.06849 0.00147 0.00155 0.00000 0.00155 2.07004 R81 2.07093 0.00071 0.00051 0.00000 0.00051 2.07144 R82 2.07030 0.00031 0.00139 0.00000 0.00139 2.07169 R83 2.07166 0.00055 0.00074 0.00000 0.00074 2.07240 R84 2.07715 -0.00022 -0.00005 0.00000 -0.00005 2.07710 R85 2.06288 0.00146 0.00017 0.00000 0.00017 2.06304 R86 2.90913 -0.00026 -0.00038 0.00000 -0.00038 2.90875 R87 2.91612 -0.00007 0.00031 0.00000 0.00031 2.91642 R88 2.67857 0.00065 -0.00022 0.00000 -0.00023 2.67835 R89 2.68257 -0.00288 -0.00208 0.00000 -0.00208 2.68048 R90 2.65333 -0.00091 -0.00125 0.00000 -0.00125 2.65209 R91 2.87978 0.00027 0.00089 0.00000 0.00089 2.88066 R92 2.05685 0.00021 0.00033 0.00000 0.00033 2.05717 R93 2.63121 -0.00001 0.00070 0.00000 0.00070 2.63191 R94 2.05872 -0.00021 -0.00029 0.00000 -0.00029 2.05843 R95 2.63291 -0.00080 -0.00019 0.00000 -0.00018 2.63273 R96 2.05769 -0.00011 -0.00020 0.00000 -0.00020 2.05749 R97 2.64878 0.00010 0.00064 0.00000 0.00064 2.64942 R98 2.88727 -0.00049 0.00021 0.00000 0.00021 2.88748 R99 2.06015 -0.00019 0.00022 0.00000 0.00022 2.06037 R100 2.90893 0.00036 -0.00029 0.00000 -0.00029 2.90865 R101 2.91606 -0.00072 0.00039 0.00000 0.00039 2.91645 R102 2.07554 0.00027 0.00032 0.00000 0.00032 2.07586 R103 2.07573 -0.00004 0.00001 0.00000 0.00001 2.07575 R104 2.07325 -0.00153 -0.00067 0.00000 -0.00067 2.07258 R105 2.07899 -0.00053 -0.00051 0.00000 -0.00051 2.07847 R106 2.07650 0.00003 0.00012 0.00000 0.00012 2.07662 R107 2.07497 0.00003 0.00037 0.00000 0.00037 2.07534 R108 2.07443 0.00032 0.00047 0.00000 0.00047 2.07491 R109 2.91208 0.00014 0.00021 0.00000 0.00021 2.91229 R110 2.91345 0.00023 -0.00019 0.00000 -0.00019 2.91326 R111 2.07543 0.00024 -0.00009 0.00000 -0.00009 2.07534 R112 2.07604 0.00003 -0.00018 0.00000 -0.00018 2.07586 R113 2.07272 0.00051 0.00033 0.00000 0.00033 2.07306 R114 2.07288 0.00021 0.00012 0.00000 0.00012 2.07300 R115 2.07693 -0.00019 -0.00005 0.00000 -0.00005 2.07688 R116 2.07613 -0.00037 0.00026 0.00000 0.00026 2.07639 R117 2.07545 -0.00002 0.00004 0.00000 0.00004 2.07549 R118 2.07024 -0.00029 -0.00040 0.00000 -0.00040 2.06984 R119 2.07566 0.00016 0.00007 0.00000 0.00007 2.07572 R120 2.07510 -0.00014 -0.00007 0.00000 -0.00007 2.07502 R121 2.07698 -0.00004 -0.00010 0.00000 -0.00010 2.07688 R122 2.07521 -0.00007 0.00007 0.00000 0.00007 2.07528 A1 1.99708 0.00377 0.00242 0.00000 0.00240 1.99948 A2 1.60906 -0.01033 -0.00695 0.00000 -0.00693 1.60213 A3 1.77386 0.00953 0.01573 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-0.00459 -3.13107 D184 0.05133 -0.00004 -0.00537 0.00000 -0.00537 0.04595 D185 0.01432 0.00020 -0.00097 0.00000 -0.00097 0.01335 D186 -3.09106 0.00021 -0.00175 0.00000 -0.00175 -3.09281 D187 3.06466 0.00023 0.00428 0.00000 0.00428 3.06894 D188 -0.05006 -0.00002 -0.00048 0.00000 -0.00048 -0.05054 D189 -0.04070 0.00025 0.00350 0.00000 0.00350 -0.03720 D190 3.12776 -0.00001 -0.00126 0.00000 -0.00126 3.12651 D191 -0.03657 -0.00001 0.00525 0.00000 0.00525 -0.03132 D192 3.02809 0.00030 0.00957 0.00000 0.00958 3.03767 D193 3.13163 -0.00026 0.00054 0.00000 0.00054 3.13217 D194 -0.08690 0.00005 0.00487 0.00000 0.00487 -0.08203 D195 -0.06106 0.00036 -0.00805 0.00000 -0.00805 -0.06911 D196 -2.12837 0.00014 -0.00847 0.00000 -0.00847 -2.13684 D197 1.97101 0.00046 -0.00701 0.00000 -0.00701 1.96400 D198 -3.12152 -0.00004 -0.01255 0.00000 -0.01255 -3.13407 D199 1.09436 -0.00027 -0.01297 0.00000 -0.01297 1.08138 D200 -1.08945 0.00005 -0.01151 0.00000 -0.01151 -1.10096 D201 -1.19309 -0.00063 0.00611 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D220 0.99446 0.00014 0.02030 0.00000 0.02030 1.01476 D221 -1.11035 0.00001 0.01954 0.00000 0.01954 -1.09081 D222 0.99879 0.00008 0.01932 0.00000 0.01932 1.01812 D223 -1.09388 0.00012 0.01976 0.00000 0.01976 -1.07411 D224 3.08450 -0.00002 0.01900 0.00000 0.01900 3.10350 D225 -1.02369 0.00021 0.01916 0.00000 0.01916 -1.00453 D226 -3.11636 0.00024 0.01960 0.00000 0.01960 -3.09675 D227 1.06202 0.00011 0.01884 0.00000 0.01884 1.08086 D228 -0.97787 0.00017 -0.00089 0.00000 -0.00090 -0.97876 D229 -3.07606 0.00017 -0.00131 0.00000 -0.00131 -3.07737 D230 1.11863 0.00022 -0.00119 0.00000 -0.00119 1.11743 D231 1.08330 -0.00002 -0.00059 0.00000 -0.00059 1.08270 D232 -1.01490 -0.00002 -0.00101 0.00000 -0.00101 -1.01591 D233 -3.10339 0.00004 -0.00089 0.00000 -0.00089 -3.10429 D234 3.11255 -0.00023 -0.00131 0.00000 -0.00131 3.11123 D235 1.01435 -0.00023 -0.00173 0.00000 -0.00173 1.01262 D236 -1.07414 -0.00018 -0.00161 0.00000 -0.00161 -1.07576 D237 -3.08804 -0.00054 -0.00682 0.00000 -0.00679 -3.09482 D238 0.09378 0.00014 0.00028 0.00000 0.00031 0.09408 D239 0.05909 -0.00010 0.01101 0.00000 0.01100 0.07010 D240 -3.04228 0.00057 0.01811 0.00000 0.01809 -3.02418 D241 3.08422 0.00065 0.00802 0.00000 0.00805 3.09227 D242 -0.07006 0.00070 0.00781 0.00000 0.00784 -0.06221 D243 -0.06272 0.00026 -0.00900 0.00000 -0.00900 -0.07172 D244 3.06619 0.00030 -0.00920 0.00000 -0.00921 3.05698 D245 3.13650 0.00006 -0.00320 0.00000 -0.00320 3.13330 D246 -0.01445 -0.00006 -0.00496 0.00000 -0.00496 -0.01941 D247 -0.04264 -0.00049 -0.00981 0.00000 -0.00981 -0.05245 D248 3.08960 -0.00062 -0.01157 0.00000 -0.01156 3.07803 D249 -0.03613 -0.00042 -0.00945 0.00000 -0.00945 -0.04558 D250 -2.08068 -0.00188 -0.01592 0.00000 -0.01592 -2.09660 D251 2.00878 -0.00027 -0.01129 0.00000 -0.01129 1.99749 D252 -3.13797 0.00022 -0.00243 0.00000 -0.00243 -3.14040 D253 1.10067 -0.00125 -0.00890 0.00000 -0.00891 1.09177 D254 -1.09305 0.00036 -0.00427 0.00000 -0.00428 -1.09733 D255 3.12858 0.00015 0.00104 0.00000 0.00104 3.12962 D256 -0.02633 0.00007 -0.00301 0.00000 -0.00302 -0.02935 D257 -0.02244 0.00002 -0.00074 0.00000 -0.00073 -0.02317 D258 3.10583 -0.00005 -0.00479 0.00000 -0.00479 3.10104 D259 -3.11478 0.00003 0.00511 0.00000 0.00512 -3.10966 D260 0.02267 0.00011 0.00513 0.00000 0.00513 0.02780 D261 0.01350 -0.00005 0.00105 0.00000 0.00106 0.01456 D262 -3.13224 0.00004 0.00107 0.00000 0.00107 -3.13117 D263 0.02156 -0.00026 0.00083 0.00000 0.00084 0.02241 D264 -3.10811 -0.00027 0.00107 0.00000 0.00109 -3.10703 D265 -3.12414 -0.00017 0.00085 0.00000 0.00085 -3.12329 D266 0.02937 -0.00019 0.00109 0.00000 0.00109 0.03046 D267 0.01335 0.00022 -0.06246 0.00000 -0.06245 -0.04911 D268 -2.03068 0.00036 -0.06105 0.00000 -0.06105 -2.09172 D269 2.08050 -0.00019 -0.06493 0.00000 -0.06493 2.01557 D270 -3.14077 0.00026 -0.06268 0.00000 -0.06269 3.07973 D271 1.09840 0.00040 -0.06128 0.00000 -0.06128 1.03712 D272 -1.07361 -0.00015 -0.06516 0.00000 -0.06516 -1.13878 D273 -1.08625 -0.00002 0.01016 0.00000 0.01016 -1.07610 D274 3.10452 0.00026 0.01237 0.00000 0.01236 3.11688 D275 1.01856 0.00010 0.01064 0.00000 0.01063 1.02919 D276 3.12474 -0.00029 0.00578 0.00000 0.00579 3.13053 D277 1.03233 -0.00002 0.00799 0.00000 0.00799 1.04032 D278 -1.05364 -0.00017 0.00626 0.00000 0.00627 -1.04737 D279 1.09075 0.00009 0.00757 0.00000 0.00757 1.09832 D280 -1.00167 0.00036 0.00977 0.00000 0.00977 -0.99189 D281 -3.08763 0.00021 0.00805 0.00000 0.00805 -3.07958 D282 -0.99217 0.00032 0.00761 0.00000 0.00761 -0.98457 D283 -3.08843 0.00045 0.00838 0.00000 0.00837 -3.08006 D284 1.09978 0.00049 0.00913 0.00000 0.00913 1.10891 D285 1.07326 -0.00029 0.00658 0.00000 0.00659 1.07984 D286 -1.02301 -0.00016 0.00735 0.00000 0.00736 -1.01565 D287 -3.11798 -0.00011 0.00811 0.00000 0.00811 -3.10987 D288 3.09943 -0.00028 0.00750 0.00000 0.00750 3.10692 D289 1.00317 -0.00015 0.00826 0.00000 0.00827 1.01143 D290 -1.09181 -0.00010 0.00902 0.00000 0.00902 -1.08279 D291 -1.12710 -0.00030 -0.01431 0.00000 -0.01431 -1.14141 D292 3.06795 -0.00045 -0.01338 0.00000 -0.01338 3.05457 D293 0.97197 -0.00049 -0.01198 0.00000 -0.01198 0.96000 D294 3.09125 0.00021 -0.01331 0.00000 -0.01331 3.07794 D295 1.00311 0.00007 -0.01237 0.00000 -0.01238 0.99073 D296 -1.09287 0.00003 -0.01097 0.00000 -0.01097 -1.10384 D297 1.04898 0.00065 -0.01150 0.00000 -0.01150 1.03748 D298 -1.03916 0.00051 -0.01057 0.00000 -0.01057 -1.04973 D299 -3.13514 0.00047 -0.00916 0.00000 -0.00917 3.13888 D300 -1.04595 -0.00019 0.00243 0.00000 0.00244 -1.04352 D301 3.13572 -0.00013 0.00250 0.00000 0.00251 3.13823 D302 1.04731 -0.00010 0.00222 0.00000 0.00222 1.04953 D303 1.03039 -0.00009 -0.00059 0.00000 -0.00059 1.02980 D304 -1.07111 -0.00003 -0.00052 0.00000 -0.00052 -1.07163 D305 3.12365 0.00000 -0.00080 0.00000 -0.00080 3.12285 D306 3.06091 0.00043 -0.00348 0.00000 -0.00348 3.05743 D307 0.95941 0.00050 -0.00341 0.00000 -0.00341 0.95599 D308 -1.12901 0.00053 -0.00370 0.00000 -0.00370 -1.13271 Item Value Threshold Converged? Maximum Force 0.010335 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.324078 0.001800 NO RMS Displacement 0.064535 0.001200 NO Predicted change in Energy=-3.369360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 01:58:24 2017, MaxMem= 2147483648 cpu: 6.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.76D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.904132 -0.404208 0.675151 2 33 0 -1.746161 0.032003 0.506664 3 32 0 0.103151 -0.460188 -1.097669 4 6 0 3.612392 -1.312556 0.155743 5 6 0 3.597114 -2.484568 -0.642873 6 6 0 4.816566 -3.067387 -1.019746 7 1 0 4.804869 -3.946055 -1.661694 8 6 0 6.030844 -2.549257 -0.583148 9 1 0 6.968538 -3.011668 -0.887588 10 6 0 6.036407 -1.452602 0.276296 11 1 0 6.985495 -1.082399 0.655540 12 6 0 4.848161 -0.821532 0.668823 13 6 0 2.322140 -3.152765 -1.148183 14 1 0 1.462449 -2.734016 -0.612146 15 6 0 2.298743 -4.667496 -0.870772 16 1 0 3.065373 -5.198943 -1.450308 17 1 0 1.319787 -5.077453 -1.153776 18 1 0 2.471523 -4.871978 0.193393 19 6 0 2.115695 -2.866337 -2.649101 20 1 0 2.108413 -1.786479 -2.847730 21 1 0 1.160683 -3.285507 -2.994655 22 1 0 2.930031 -3.313064 -3.236812 23 6 0 4.927574 0.267291 1.737572 24 1 0 4.088257 0.953990 1.612855 25 6 0 6.192150 1.141478 1.670874 26 1 0 7.096882 0.582271 1.945768 27 1 0 6.092106 1.975455 2.377515 28 1 0 6.330530 1.556565 0.664311 29 6 0 4.785954 -0.385777 3.129961 30 1 0 3.838228 -0.934654 3.203116 31 1 0 4.806171 0.381439 3.916746 32 1 0 5.609572 -1.091026 3.308423 33 6 0 2.305427 1.529972 0.296256 34 6 0 3.010577 1.968235 -0.858891 35 6 0 3.274122 3.338973 -1.001820 36 1 0 3.826436 3.678484 -1.876206 37 6 0 2.837036 4.268602 -0.060471 38 1 0 3.062532 5.326582 -0.188077 39 6 0 2.083010 3.840140 1.028693 40 1 0 1.706541 4.570685 1.740756 41 6 0 1.788621 2.483392 1.218401 42 6 0 3.463691 1.054727 -1.994530 43 1 0 3.230785 0.021574 -1.734784 44 6 0 4.985102 1.125637 -2.225918 45 1 0 5.296170 2.141095 -2.505980 46 1 0 5.272023 0.445172 -3.039239 47 1 0 5.529914 0.828358 -1.322452 48 6 0 2.693613 1.375489 -3.292553 49 1 0 1.613588 1.265109 -3.134918 50 1 0 3.001669 0.686602 -4.091387 51 1 0 2.894573 2.402287 -3.626902 52 6 0 0.947548 2.093173 2.432963 53 1 0 0.580273 1.069597 2.285947 54 6 0 -0.305265 2.972496 2.607032 55 1 0 -0.044989 4.008388 2.862615 56 1 0 -0.924010 2.571266 3.420461 57 1 0 -0.908817 2.983782 1.693478 58 6 0 1.813344 2.088504 3.706566 59 1 0 2.654275 1.392906 3.597277 60 1 0 1.218152 1.782264 4.578270 61 1 0 2.216937 3.092963 3.897061 62 6 0 -3.055869 1.460456 -0.019274 63 6 0 -2.701937 2.550727 -0.854980 64 6 0 -3.707587 3.438176 -1.267104 65 1 0 -3.446140 4.254663 -1.936478 66 6 0 -5.024950 3.299221 -0.837677 67 1 0 -5.791182 3.994007 -1.178115 68 6 0 -5.341191 2.288139 0.064531 69 1 0 -6.352568 2.211603 0.459606 70 6 0 -4.374270 1.372487 0.501652 71 6 0 -1.282611 2.819643 -1.351750 72 1 0 -0.577982 2.204042 -0.780042 73 6 0 -0.848020 4.282527 -1.138220 74 1 0 -1.416146 4.969501 -1.779551 75 1 0 0.215437 4.380090 -1.382117 76 1 0 -0.989217 4.589488 -0.095433 77 6 0 -1.149337 2.447781 -2.840473 78 1 0 -1.375996 1.388733 -3.010472 79 1 0 -0.128714 2.642820 -3.191140 80 1 0 -1.847004 3.049307 -3.440108 81 6 0 -4.798487 0.394933 1.595851 82 1 0 -3.953375 -0.250016 1.844187 83 6 0 -2.806526 -1.607811 0.060360 84 6 0 -3.455276 -1.762500 -1.190234 85 6 0 -4.226926 -2.914227 -1.408588 86 1 0 -4.733628 -3.034107 -2.364597 87 6 0 -4.344370 -3.904855 -0.436680 88 1 0 -4.957448 -4.785892 -0.622240 89 6 0 -3.655390 -3.771100 0.766803 90 1 0 -3.720114 -4.556845 1.517702 91 6 0 -2.870659 -2.639800 1.031385 92 6 0 -3.321895 -0.779118 -2.347347 93 1 0 -2.698135 0.056974 -2.030120 94 6 0 -4.678589 -0.179004 -2.757647 95 1 0 -5.369202 -0.959800 -3.104210 96 1 0 -4.540509 0.541808 -3.574918 97 1 0 -5.135599 0.342804 -1.908091 98 6 0 -2.604781 -1.447383 -3.539406 99 1 0 -1.623472 -1.837677 -3.232097 100 1 0 -2.453958 -0.718698 -4.348014 101 1 0 -3.196553 -2.284313 -3.933670 102 6 0 -2.111986 -2.595383 2.356974 103 1 0 -1.502542 -1.682322 2.379065 104 6 0 -1.132768 -3.777770 2.491627 105 1 0 -1.667698 -4.735505 2.543483 106 1 0 -0.540411 -3.670175 3.410450 107 1 0 -0.447945 -3.813749 1.635379 108 6 0 -3.080389 -2.540690 3.555234 109 1 0 -3.722377 -1.652509 3.506673 110 1 0 -2.521460 -2.512614 4.501116 111 1 0 -3.727302 -3.428798 3.564274 112 6 0 -5.949313 -0.524883 1.149970 113 1 0 -6.197310 -1.232517 1.952474 114 1 0 -5.664099 -1.094899 0.259216 115 1 0 -6.851488 0.057922 0.919851 116 6 0 -5.157163 1.160029 2.887273 117 1 0 -4.318548 1.789362 3.213444 118 1 0 -5.398248 0.449700 3.690511 119 1 0 -6.029561 1.808238 2.729889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754636 0.0421120 0.0370368 Leave Link 202 at Sat Oct 7 01:58:25 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10986.7099856246 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3264502552 Hartrees. Nuclear repulsion after empirical dispersion term = 10986.3835353695 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 01:58:25 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.84D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.97D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8364095539 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1571 1588 1588 1595 1610 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 02:06:40 2017, MaxMem= 2147483648 cpu: 3881.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 02:06:40 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002926 0.002193 0.005122 Ang= 0.72 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003398 -0.002166 -0.004792 Ang= -0.72 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.01D-01 Max alpha theta= 2.923 degrees. Max beta theta= 2.889 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Leave Link 401 at Sat Oct 7 02:07:07 2017, MaxMem= 2147483648 cpu: 214.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21987045161 DIIS: error= 3.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21987045161 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-05 BMatP= 8.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.671 Goal= None Shift= 0.000 Gap= 393.694 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=4.13D-03 OVMax= 1.13D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -8421.21988652814 Delta-E= -0.000016076534 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21988652814 IErMin= 2 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 8.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-01 0.938D+00 Coeff: 0.619D-01 0.938D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=4.09D-04 DE=-1.61D-05 OVMax= 2.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22172535877 Delta-E= -0.001838830634 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22172535877 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-05 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=4.09D-04 DE=-1.84D-03 OVMax= 8.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 E= -8421.22168885343 Delta-E= 0.000036505342 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22172535877 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 5.92D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.777D+00 0.223D+00 Coeff: 0.721D+00 0.279D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=2.17D-03 DE= 3.65D-05 OVMax= 1.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.84D-06 CP: 1.00D+00 9.37D-01 E= -8421.22173198272 Delta-E= -0.000043129290 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22173198272 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D+00 0.236D+00 0.577D+00 Coeff: 0.187D+00 0.236D+00 0.577D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.61D-03 DE=-4.31D-05 OVMax= 8.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 9.86D-01 4.62D-01 E= -8421.22172805378 Delta-E= 0.000003928937 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22173198272 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.138D+00 0.547D+00 0.305D+00 Coeff: 0.102D-01 0.138D+00 0.547D+00 0.305D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=9.19D-04 DE= 3.93D-06 OVMax= 4.77D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.63D-07 CP: 1.00D+00 9.75D-01 7.45D-01 2.81D-01 E= -8421.22173921891 Delta-E= -0.000011165121 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22173921891 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.883D-01 0.376D+00 0.232D+00 0.309D+00 Coeff: -0.506D-02 0.883D-01 0.376D+00 0.232D+00 0.309D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=1.00D-04 DE=-1.12D-05 OVMax= 5.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 9.79D-01 7.19D-01 3.41D-01 6.45D-01 E= -8421.22173974269 Delta-E= -0.000000523789 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22173974269 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.313D-01 0.137D+00 0.862D-01 0.147D+00 0.601D+00 Coeff: -0.302D-02 0.313D-01 0.137D+00 0.862D-01 0.147D+00 0.601D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=2.24D-05 DE=-5.24D-07 OVMax= 2.83D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.66D-08 CP: 1.00D+00 9.80D-01 7.21D-01 3.44D-01 6.45D-01 CP: 9.44D-01 E= -8421.22173974550 Delta-E= -0.000000002805 Rises=F Damp=F DIIS: error= 9.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22173974550 IErMin= 7 ErrMin= 9.31D-07 ErrMax= 9.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.814D-02 0.380D-01 0.244D-01 0.577D-01 0.452D+00 Coeff-Com: 0.421D+00 Coeff: -0.119D-02 0.814D-02 0.380D-01 0.244D-01 0.577D-01 0.452D+00 Coeff: 0.421D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=1.45D-05 DE=-2.80D-09 OVMax= 2.64D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 9.80D-01 7.22D-01 3.41D-01 6.52D-01 CP: 9.77D-01 7.33D-01 E= -8421.22173974865 Delta-E= -0.000000003154 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22173974865 IErMin= 8 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.134D-02 0.783D-02 0.529D-02 0.216D-01 0.247D+00 Coeff-Com: 0.326D+00 0.391D+00 Coeff: -0.497D-03 0.134D-02 0.783D-02 0.529D-02 0.216D-01 0.247D+00 Coeff: 0.326D+00 0.391D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.45D-06 DE=-3.15D-09 OVMax= 8.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 9.80D-01 7.22D-01 3.42D-01 6.56D-01 CP: 9.84D-01 8.16D-01 7.49D-01 E= -8421.22173974889 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22173974889 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03-0.513D-03-0.128D-02-0.728D-03 0.415D-02 0.777D-01 Coeff-Com: 0.136D+00 0.245D+00 0.539D+00 Coeff: -0.116D-03-0.513D-03-0.128D-02-0.728D-03 0.415D-02 0.777D-01 Coeff: 0.136D+00 0.245D+00 0.539D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=1.36D-06 DE=-2.40D-10 OVMax= 4.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 9.80D-01 7.22D-01 3.42D-01 6.59D-01 CP: 9.91D-01 8.17D-01 7.73D-01 8.05D-01 E= -8421.22173974900 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22173974900 IErMin=10 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-05-0.555D-03-0.198D-02-0.136D-02-0.719D-03 0.979D-02 Coeff-Com: 0.355D-01 0.914D-01 0.356D+00 0.512D+00 Coeff: 0.128D-05-0.555D-03-0.198D-02-0.136D-02-0.719D-03 0.979D-02 Coeff: 0.355D-01 0.914D-01 0.356D+00 0.512D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=7.40D-07 DE=-1.02D-10 OVMax= 1.75D-06 SCF Done: E(UB97D) = -8421.22173975 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403743149392D+03 PE=-4.197988367004D+04 EE= 1.416853524553D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 02:20:34 2017, MaxMem= 2147483648 cpu: 6440.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 02:20:36 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 02:20:36 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 02:22:32 2017, MaxMem= 2147483648 cpu: 923.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.11880280D-02 7.00659596D-02-2.84285568D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001594453 -0.001698018 0.001998198 2 33 0.000549423 -0.000285761 0.001253291 3 32 -0.000007550 -0.000507825 -0.000074511 4 6 -0.000188431 0.000840168 -0.000879519 5 6 -0.000055347 -0.000024110 0.000195587 6 6 -0.000123570 -0.000239696 -0.000072935 7 1 -0.000164665 -0.000199617 0.000036439 8 6 -0.000073376 -0.000077025 0.000072651 9 1 -0.000018075 0.000031989 -0.000018854 10 6 0.000032178 0.000252763 0.000048355 11 1 0.000014874 0.000113129 -0.000034714 12 6 0.000729128 0.001125277 0.000968615 13 6 -0.000437670 -0.000281878 -0.000697915 14 1 -0.000356797 0.000452507 -0.000015875 15 6 0.000264451 0.000587638 0.000020649 16 1 0.000125929 -0.000010478 0.000067944 17 1 -0.000018133 0.000059642 0.000059843 18 1 0.000066083 0.000178228 0.000122413 19 6 0.000092225 -0.000170501 -0.000029389 20 1 -0.000046574 -0.000090889 -0.000135611 21 1 -0.000176249 0.000017299 0.000039059 22 1 0.000078103 0.000096588 0.000142906 23 6 -0.000254123 -0.000513328 -0.000057117 24 1 0.000300383 0.000345527 -0.000189404 25 6 -0.000045484 -0.000371182 -0.000228474 26 1 0.000170540 -0.000071322 0.000068468 27 1 0.000007702 0.000078335 0.000041645 28 1 -0.000223425 -0.000120178 0.000391693 29 6 0.000185968 -0.000057111 -0.000162374 30 1 -0.000053128 0.000169316 0.000125336 31 1 -0.000053377 -0.000024761 0.000005219 32 1 0.000015772 -0.000052458 -0.000073887 33 6 0.001800723 -0.001160909 -0.002058663 34 6 -0.000123363 -0.000208729 0.001865350 35 6 0.000329721 0.000627259 0.000703296 36 1 0.000076665 -0.000046140 -0.000192392 37 6 0.000021781 -0.000585546 -0.000437654 38 1 0.000012801 0.000128757 -0.000082094 39 6 0.000052100 0.000542254 -0.000457340 40 1 -0.000019475 -0.000139856 0.000388146 41 6 -0.000578264 0.001239525 -0.001386001 42 6 0.000196663 0.000378594 0.000254645 43 1 0.000357637 -0.000370474 0.000012199 44 6 -0.000354330 0.000357543 0.000010050 45 1 0.000023400 -0.000061751 -0.000094279 46 1 0.000028686 0.000069172 0.000132952 47 1 0.000560294 -0.000288411 -0.000754423 48 6 -0.000587251 -0.000175778 0.000364722 49 1 0.000522737 -0.000038530 0.000119377 50 1 -0.000038059 -0.000045752 -0.000095892 51 1 0.000153094 -0.000099425 -0.000086884 52 6 -0.000095229 0.000388801 -0.000325703 53 1 0.000076404 0.000454143 -0.000333703 54 6 -0.000346311 -0.000079033 0.000437065 55 1 0.000017536 0.000015133 0.000010906 56 1 0.000029872 -0.000097494 0.000220837 57 1 0.000575609 -0.000057185 -0.000808949 58 6 -0.000241017 0.000039898 0.000146265 59 1 -0.000067428 -0.000165548 0.000245328 60 1 0.000003173 -0.000001915 -0.000005824 61 1 -0.000045822 0.000089379 -0.000018697 62 6 -0.000492392 -0.000527740 -0.000815020 63 6 -0.000257969 -0.000138288 0.000377925 64 6 0.000261678 0.000343686 -0.000361446 65 1 -0.000103255 -0.000200734 -0.000055805 66 6 -0.000404776 -0.000181642 -0.000033370 67 1 -0.000028679 -0.000040855 -0.000019118 68 6 -0.000105988 -0.000387003 0.000211901 69 1 0.000092000 0.000208692 -0.000163825 70 6 -0.000512307 -0.000389351 0.001422427 71 6 0.000998806 -0.000160619 -0.000553546 72 1 0.000512805 -0.000095013 -0.000495732 73 6 0.000043647 0.000050867 0.000963354 74 1 -0.000114875 0.000040258 -0.000016829 75 1 -0.000716282 -0.000490292 -0.000235499 76 1 0.000103939 0.000007080 0.000504074 77 6 0.000048858 0.000222659 -0.000027996 78 1 -0.000245518 0.000166096 -0.000322663 79 1 -0.000323725 -0.000067033 -0.000201569 80 1 -0.000140297 0.000138171 0.000043594 81 6 0.000431361 0.000588087 -0.000585911 82 1 -0.000973087 0.000210208 0.000311062 83 6 -0.000577554 0.000817388 -0.000336591 84 6 0.000372810 0.000198924 0.000851672 85 6 -0.000374149 -0.000643972 0.000317442 86 1 0.000116793 -0.000153897 -0.000106750 87 6 0.000103155 0.000566324 0.000375636 88 1 -0.000115378 -0.000100583 -0.000069301 89 6 0.000113790 -0.000309323 -0.000438842 90 1 -0.000138616 0.000021830 0.000022022 91 6 -0.000170146 -0.000761253 -0.000831044 92 6 -0.000345136 0.000531824 -0.000219974 93 1 -0.000428192 0.000316644 0.000306281 94 6 0.000307768 -0.000262045 0.000095413 95 1 -0.000002024 0.000305667 -0.000009107 96 1 -0.000038841 -0.000003536 0.000068636 97 1 -0.000076994 0.000291624 -0.001194895 98 6 0.000483108 -0.000086124 0.000183306 99 1 0.000334401 -0.000147460 0.000053574 100 1 0.000064007 0.000008195 -0.000026710 101 1 -0.000029852 -0.000094308 -0.000180509 102 6 0.000966730 -0.000303323 0.000247064 103 1 0.000750947 -0.000348328 0.000508147 104 6 -0.000164334 0.000162669 -0.000157160 105 1 0.000440015 0.000091830 -0.000298271 106 1 -0.000085966 0.000024887 -0.000018560 107 1 -0.000290597 -0.000107400 -0.000290213 108 6 -0.000184697 0.000140258 0.000326550 109 1 0.000231167 0.000039345 -0.000149598 110 1 -0.000030109 0.000049621 -0.000161059 111 1 -0.000078602 -0.000298254 0.000294593 112 6 -0.000536298 0.000214622 0.000096092 113 1 -0.000027276 0.000083961 -0.000075191 114 1 0.000119118 0.000218586 0.000227161 115 1 -0.000011827 -0.000233056 0.000015940 116 6 0.000066616 0.000092572 -0.000135327 117 1 0.000033309 0.000092166 -0.000047342 118 1 0.000042259 -0.000019824 -0.000027973 119 1 0.000001974 0.000046266 0.000078510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058663 RMS 0.000425915 Leave Link 716 at Sat Oct 7 02:22:32 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006147569 RMS 0.000673914 Search for a local minimum. Step number 21 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67391D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 14 16 15 18 20 19 21 ITU= 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00234 0.00236 0.00238 0.00243 Eigenvalues --- 0.00250 0.00265 0.00341 0.00372 0.00380 Eigenvalues --- 0.00398 0.00410 0.00438 0.00474 0.00768 Eigenvalues --- 0.01009 0.01064 0.01124 0.01228 0.01239 Eigenvalues --- 0.01256 0.01272 0.01295 0.01347 0.01355 Eigenvalues --- 0.01413 0.01628 0.01761 0.01785 0.01905 Eigenvalues --- 0.01936 0.01969 0.02044 0.02078 0.02107 Eigenvalues --- 0.02113 0.02118 0.02122 0.02127 0.02129 Eigenvalues --- 0.02139 0.02143 0.02160 0.02162 0.02169 Eigenvalues --- 0.02173 0.02190 0.02197 0.02201 0.02206 Eigenvalues --- 0.02893 0.03171 0.03565 0.03614 0.03649 Eigenvalues --- 0.03668 0.03677 0.03718 0.03847 0.03931 Eigenvalues --- 0.04578 0.04744 0.04822 0.04846 0.04870 Eigenvalues --- 0.04876 0.04883 0.04903 0.04919 0.05228 Eigenvalues --- 0.05303 0.05313 0.05377 0.05380 0.05384 Eigenvalues --- 0.05407 0.05425 0.05433 0.05445 0.05460 Eigenvalues --- 0.05465 0.05468 0.05472 0.05476 0.05480 Eigenvalues --- 0.05489 0.05505 0.05517 0.05527 0.05534 Eigenvalues --- 0.05536 0.05537 0.05542 0.05547 0.05550 Eigenvalues --- 0.05551 0.05567 0.05570 0.05580 0.05581 Eigenvalues --- 0.05584 0.05586 0.05588 0.05599 0.05609 Eigenvalues --- 0.05625 0.05633 0.05656 0.05878 0.06395 Eigenvalues --- 0.07073 0.07496 0.08372 0.08874 0.09921 Eigenvalues --- 0.11996 0.12923 0.13367 0.14082 0.14606 Eigenvalues --- 0.15532 0.15821 0.15898 0.15955 0.15984 Eigenvalues --- 0.15989 0.15993 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16009 0.16011 0.16021 0.16021 Eigenvalues --- 0.16026 0.16052 0.16081 0.16105 0.16132 Eigenvalues --- 0.16480 0.16668 0.16830 0.16868 0.16986 Eigenvalues --- 0.17058 0.17418 0.17557 0.17607 0.18203 Eigenvalues --- 0.18262 0.18313 0.18386 0.18495 0.18621 Eigenvalues --- 0.18976 0.19425 0.21069 0.22031 0.22079 Eigenvalues --- 0.22122 0.22142 0.23389 0.23412 0.23423 Eigenvalues --- 0.23478 0.23898 0.24203 0.24678 0.24773 Eigenvalues --- 0.24833 0.24876 0.24920 0.24956 0.25094 Eigenvalues --- 0.25142 0.27011 0.27621 0.28046 0.28119 Eigenvalues --- 0.28194 0.28295 0.28305 0.28315 0.28328 Eigenvalues --- 0.28344 0.28360 0.28392 0.28436 0.28481 Eigenvalues --- 0.28536 0.28551 0.28575 0.28673 0.29111 Eigenvalues --- 0.29370 0.29465 0.29533 0.29621 0.29707 Eigenvalues --- 0.29756 0.30968 0.32332 0.33049 0.33743 Eigenvalues --- 0.33769 0.33778 0.33785 0.33788 0.33791 Eigenvalues --- 0.33796 0.33803 0.33806 0.33809 0.33810 Eigenvalues --- 0.33812 0.33816 0.33829 0.33840 0.33850 Eigenvalues --- 0.33852 0.33856 0.33870 0.33874 0.33881 Eigenvalues --- 0.33886 0.33890 0.33895 0.33899 0.33903 Eigenvalues --- 0.33915 0.33923 0.33926 0.33929 0.33935 Eigenvalues --- 0.33950 0.33953 0.33996 0.34010 0.34019 Eigenvalues --- 0.34033 0.34041 0.34044 0.34055 0.34081 Eigenvalues --- 0.34090 0.34116 0.34155 0.34165 0.34204 Eigenvalues --- 0.34274 0.34292 0.34327 0.34381 0.34425 Eigenvalues --- 0.34627 0.34687 0.34854 0.34914 0.34915 Eigenvalues --- 0.34918 0.34919 0.34921 0.34971 0.34992 Eigenvalues --- 0.35011 0.35017 0.35067 0.35117 0.35141 Eigenvalues --- 0.35578 0.35767 0.37706 0.38931 0.39462 Eigenvalues --- 0.39736 0.39987 0.40126 0.41450 0.42640 Eigenvalues --- 0.42903 0.43060 0.43300 0.45108 0.45162 Eigenvalues --- 0.45205 0.45290 0.45341 0.45515 0.45551 Eigenvalues --- 0.45599 0.46605 0.46734 0.46784 0.46981 Eigenvalues --- 0.51929 0.62772 0.68070 0.84169 1.17014 Eigenvalues --- 2.46181 RFO step: Lambda=-1.59245152D-03 EMin= 9.00028410D-04 Quartic linear search produced a step of -0.00001. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.08682185 RMS(Int)= 0.00061068 Iteration 2 RMS(Cart)= 0.00224018 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 ITry= 1 IFail=0 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77677 -0.00088 0.00000 0.00684 0.00684 4.78361 R2 3.78560 0.00088 0.00000 0.00568 0.00568 3.79129 R3 3.80096 -0.00033 0.00000 -0.00239 -0.00239 3.79857 R4 4.71905 0.00004 0.00000 -0.00424 -0.00424 4.71482 R5 3.79474 -0.00164 0.00000 0.00540 0.00540 3.80014 R6 3.78538 0.00057 0.00000 -0.00192 -0.00192 3.78345 R7 2.68024 0.00087 0.00000 0.00101 0.00101 2.68124 R8 2.69343 -0.00065 0.00000 -0.00160 -0.00160 2.69183 R9 2.65153 0.00042 0.00000 0.00046 0.00046 2.65199 R10 2.88292 0.00030 0.00000 0.00045 0.00045 2.88337 R11 2.05650 -0.00016 0.00000 -0.00025 -0.00025 2.05625 R12 2.62770 -0.00006 0.00000 0.00012 0.00012 2.62783 R13 2.05779 0.00003 0.00000 0.00001 0.00001 2.05780 R14 2.63298 -0.00038 0.00000 -0.00060 -0.00060 2.63238 R15 2.05420 -0.00008 0.00000 -0.00012 -0.00012 2.05408 R16 2.64849 -0.00016 0.00000 -0.00001 -0.00001 2.64847 R17 2.88706 0.00037 0.00000 -0.00010 -0.00010 2.88696 R18 2.07161 -0.00041 0.00000 -0.00030 -0.00030 2.07131 R19 2.91037 0.00077 0.00000 0.00076 0.00076 2.91113 R20 2.91374 0.00000 0.00000 0.00035 0.00035 2.91409 R21 2.07527 -0.00014 0.00000 -0.00015 -0.00015 2.07512 R22 2.07570 0.00000 0.00000 0.00012 0.00012 2.07582 R23 2.07364 0.00013 0.00000 0.00006 0.00006 2.07369 R24 2.07492 0.00010 0.00000 -0.00008 -0.00008 2.07483 R25 2.07626 -0.00014 0.00000 0.00009 0.00009 2.07635 R26 2.07708 -0.00012 0.00000 -0.00012 -0.00012 2.07696 R27 2.06280 0.00010 0.00000 -0.00026 -0.00026 2.06254 R28 2.90785 0.00038 0.00000 0.00038 0.00038 2.90822 R29 2.91857 -0.00009 0.00000 -0.00095 -0.00095 2.91762 R30 2.07596 -0.00017 0.00000 -0.00028 -0.00028 2.07568 R31 2.07429 -0.00003 0.00000 -0.00003 -0.00003 2.07425 R32 2.07407 -0.00031 0.00000 -0.00012 -0.00012 2.07394 R33 2.07423 0.00008 0.00000 0.00017 0.00017 2.07440 R34 2.07703 0.00002 0.00000 0.00013 0.00013 2.07717 R35 2.07661 -0.00005 0.00000 -0.00010 -0.00010 2.07651 R36 2.68825 -0.00178 0.00000 -0.00126 -0.00125 2.68700 R37 2.69009 -0.00265 0.00000 -0.00214 -0.00213 2.68796 R38 2.65156 -0.00042 0.00000 0.00095 0.00095 2.65250 R39 2.88422 -0.00034 0.00000 -0.00034 -0.00034 2.88389 R40 2.05700 0.00015 0.00000 -0.00025 -0.00025 2.05674 R41 2.63303 -0.00032 0.00000 -0.00087 -0.00088 2.63215 R42 2.05837 -0.00012 0.00000 0.00007 0.00007 2.05845 R43 2.63101 0.00005 0.00000 -0.00035 -0.00036 2.63065 R44 2.05490 0.00034 0.00000 0.00001 0.00001 2.05491 R45 2.64792 -0.00010 0.00000 -0.00052 -0.00052 2.64740 R46 2.88753 -0.00021 0.00000 0.00007 0.00007 2.88760 R47 2.06068 -0.00034 0.00000 -0.00090 -0.00090 2.05979 R48 2.91120 -0.00012 0.00000 0.00082 0.00082 2.91202 R49 2.91580 -0.00017 0.00000 -0.00121 -0.00121 2.91459 R50 2.07556 0.00008 0.00000 -0.00031 -0.00031 2.07525 R51 2.07599 -0.00007 0.00000 -0.00002 -0.00002 2.07597 R52 2.07134 -0.00098 0.00000 -0.00047 -0.00047 2.07087 R53 2.07310 0.00051 0.00000 -0.00039 -0.00039 2.07271 R54 2.07664 0.00006 0.00000 0.00006 0.00006 2.07670 R55 2.07568 0.00012 0.00000 0.00009 0.00009 2.07578 R56 2.07372 0.00050 0.00000 0.00044 0.00044 2.07416 R57 2.91107 0.00031 0.00000 0.00017 0.00017 2.91123 R58 2.91023 0.00051 0.00000 0.00084 0.00084 2.91107 R59 2.07538 -0.00001 0.00000 -0.00018 -0.00018 2.07520 R60 2.07483 0.00014 0.00000 0.00031 0.00031 2.07514 R61 2.06921 0.00098 0.00000 0.00017 0.00017 2.06938 R62 2.07265 -0.00006 0.00000 0.00028 0.00028 2.07293 R63 2.07690 -0.00001 0.00000 -0.00009 -0.00009 2.07681 R64 2.07708 -0.00008 0.00000 -0.00010 -0.00010 2.07697 R65 2.68072 -0.00006 0.00000 -0.00054 -0.00054 2.68018 R66 2.68400 -0.00119 0.00000 0.00006 0.00005 2.68405 R67 2.65151 -0.00005 0.00000 0.00019 0.00019 2.65171 R68 2.88676 0.00004 0.00000 0.00005 0.00005 2.88681 R69 2.05543 0.00020 0.00000 -0.00013 -0.00013 2.05531 R70 2.63151 0.00021 0.00000 -0.00041 -0.00040 2.63111 R71 2.05775 0.00000 0.00000 -0.00004 -0.00004 2.05771 R72 2.62956 0.00067 0.00000 0.00019 0.00019 2.62975 R73 2.05696 0.00006 0.00000 -0.00005 -0.00005 2.05691 R74 2.64860 0.00008 0.00000 -0.00030 -0.00031 2.64830 R75 2.88630 0.00068 0.00000 0.00046 0.00046 2.88676 R76 2.07209 -0.00067 0.00000 -0.00050 -0.00050 2.07159 R77 2.91195 0.00063 0.00000 0.00076 0.00076 2.91272 R78 2.91063 0.00064 0.00000 0.00037 0.00037 2.91100 R79 2.07526 -0.00009 0.00000 -0.00004 -0.00004 2.07523 R80 2.07004 0.00085 0.00000 -0.00064 -0.00064 2.06940 R81 2.07144 0.00049 0.00000 -0.00004 -0.00004 2.07140 R82 2.07169 0.00020 0.00000 -0.00096 -0.00096 2.07073 R83 2.07240 0.00038 0.00000 -0.00053 -0.00053 2.07187 R84 2.07710 -0.00019 0.00000 -0.00026 -0.00026 2.07683 R85 2.06304 0.00100 0.00000 -0.00005 -0.00005 2.06299 R86 2.90875 -0.00017 0.00000 0.00012 0.00012 2.90887 R87 2.91642 -0.00016 0.00000 -0.00051 -0.00051 2.91591 R88 2.67835 0.00054 0.00000 -0.00155 -0.00156 2.67679 R89 2.68048 -0.00129 0.00000 -0.00109 -0.00110 2.67938 R90 2.65209 -0.00055 0.00000 0.00062 0.00062 2.65271 R91 2.88066 0.00015 0.00000 -0.00127 -0.00127 2.87940 R92 2.05717 0.00012 0.00000 -0.00008 -0.00008 2.05709 R93 2.63191 -0.00012 0.00000 -0.00111 -0.00111 2.63080 R94 2.05843 -0.00013 0.00000 0.00007 0.00007 2.05850 R95 2.63273 -0.00061 0.00000 -0.00043 -0.00042 2.63231 R96 2.05749 0.00005 0.00000 0.00030 0.00030 2.05779 R97 2.64942 -0.00016 0.00000 -0.00035 -0.00035 2.64907 R98 2.88748 -0.00050 0.00000 -0.00097 -0.00097 2.88651 R99 2.06037 0.00000 0.00000 0.00017 0.00017 2.06055 R100 2.90865 0.00033 0.00000 0.00066 0.00066 2.90931 R101 2.91645 -0.00056 0.00000 -0.00123 -0.00123 2.91522 R102 2.07586 0.00025 0.00000 0.00009 0.00009 2.07594 R103 2.07575 -0.00005 0.00000 -0.00012 -0.00012 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3.06855 D307 0.95599 0.00045 0.00000 0.01080 0.01080 0.96680 D308 -1.13271 0.00048 0.00000 0.01174 0.01174 -1.12096 Item Value Threshold Converged? Maximum Force 0.006148 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.359922 0.001800 NO RMS Displacement 0.086427 0.001200 NO Predicted change in Energy=-6.540412D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 02:22:33 2017, MaxMem= 2147483648 cpu: 8.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.36D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.909793 -0.423729 0.681135 2 33 0 -1.739219 0.001910 0.482204 3 32 0 0.114429 -0.532152 -1.100092 4 6 0 3.646781 -1.298678 0.188761 5 6 0 3.685047 -2.453995 -0.633994 6 6 0 4.930310 -2.995574 -0.988211 7 1 0 4.961151 -3.858470 -1.650377 8 6 0 6.117520 -2.458537 -0.502563 9 1 0 7.075539 -2.889320 -0.789647 10 6 0 6.068746 -1.384982 0.383744 11 1 0 6.995961 -1.001361 0.801613 12 6 0 4.853180 -0.792797 0.752461 13 6 0 2.444969 -3.147146 -1.190645 14 1 0 1.559452 -2.773284 -0.663866 15 6 0 2.463919 -4.669623 -0.956417 16 1 0 3.264936 -5.158181 -1.526963 17 1 0 1.508883 -5.103987 -1.281814 18 1 0 2.611638 -4.899637 0.106341 19 6 0 2.266456 -2.824699 -2.688023 20 1 0 2.232455 -1.740497 -2.857888 21 1 0 1.333200 -3.261788 -3.069141 22 1 0 3.107791 -3.231306 -3.266644 23 6 0 4.868506 0.274833 1.845091 24 1 0 4.003830 0.928512 1.717426 25 6 0 6.095747 1.203116 1.820858 26 1 0 7.019162 0.677575 2.099429 27 1 0 5.948121 2.015529 2.544059 28 1 0 6.232047 1.646628 0.826278 29 6 0 4.723190 -0.413069 3.219654 30 1 0 3.795616 -0.998795 3.258789 31 1 0 4.695689 0.337871 4.021869 32 1 0 5.569041 -1.089986 3.403438 33 6 0 2.292552 1.509931 0.287401 34 6 0 3.013532 1.946689 -0.857685 35 6 0 3.272368 3.318767 -1.001271 36 1 0 3.829824 3.659147 -1.871879 37 6 0 2.826146 4.248235 -0.064747 38 1 0 3.050694 5.306534 -0.191701 39 6 0 2.063190 3.819621 1.017874 40 1 0 1.680086 4.549715 1.726859 41 6 0 1.764905 2.463209 1.201784 42 6 0 3.480867 1.032484 -1.986741 43 1 0 3.259173 -0.000956 -1.720402 44 6 0 5.002506 1.117143 -2.214877 45 1 0 5.306077 2.131254 -2.507138 46 1 0 5.297688 0.429274 -3.018947 47 1 0 5.547050 0.836118 -1.306362 48 6 0 2.710638 1.337611 -3.287681 49 1 0 1.632973 1.203215 -3.134025 50 1 0 3.036806 0.655976 -4.085592 51 1 0 2.891186 2.368972 -3.619790 52 6 0 0.912081 2.069478 2.407027 53 1 0 0.552669 1.043354 2.256649 54 6 0 -0.347115 2.942861 2.564984 55 1 0 -0.094664 3.982360 2.813262 56 1 0 -0.969233 2.545389 3.377906 57 1 0 -0.945280 2.942827 1.647716 58 6 0 1.763906 2.070607 3.690558 59 1 0 2.609082 1.378330 3.591971 60 1 0 1.160307 1.762694 4.555809 61 1 0 2.161226 3.076778 3.884849 62 6 0 -3.024697 1.458041 -0.038499 63 6 0 -2.669891 2.532900 -0.893099 64 6 0 -3.669329 3.431598 -1.296213 65 1 0 -3.406856 4.238101 -1.977080 66 6 0 -4.981241 3.315919 -0.844475 67 1 0 -5.743359 4.016925 -1.181306 68 6 0 -5.295772 2.321381 0.076676 69 1 0 -6.300619 2.264591 0.491198 70 6 0 -4.333047 1.400373 0.511281 71 6 0 -1.255007 2.782757 -1.412082 72 1 0 -0.550103 2.156865 -0.852521 73 6 0 -0.800982 4.240563 -1.201366 74 1 0 -1.369127 4.933073 -1.836664 75 1 0 0.260472 4.325819 -1.456800 76 1 0 -0.926343 4.549499 -0.157161 77 6 0 -1.148609 2.418494 -2.905042 78 1 0 -1.373356 1.360210 -3.079000 79 1 0 -0.135958 2.621330 -3.273090 80 1 0 -1.859327 3.022214 -3.486616 81 6 0 -4.747525 0.451740 1.634622 82 1 0 -3.899548 -0.185000 1.894015 83 6 0 -2.856348 -1.600118 0.041746 84 6 0 -3.492443 -1.737514 -1.216413 85 6 0 -4.306166 -2.859327 -1.439815 86 1 0 -4.799398 -2.967150 -2.404218 87 6 0 -4.481262 -3.835144 -0.462456 88 1 0 -5.125135 -4.693050 -0.652268 89 6 0 -3.815258 -3.714188 0.754975 90 1 0 -3.929614 -4.485696 1.514899 91 6 0 -2.992097 -2.612197 1.025424 92 6 0 -3.304028 -0.768252 -2.376899 93 1 0 -2.653875 0.045453 -2.054186 94 6 0 -4.631572 -0.119138 -2.808714 95 1 0 -5.346899 -0.873798 -3.163103 96 1 0 -4.455015 0.593986 -3.625236 97 1 0 -5.079500 0.421979 -1.966545 98 6 0 -2.595255 -1.471404 -3.552926 99 1 0 -1.633255 -1.894495 -3.227963 100 1 0 -2.406523 -0.756246 -4.365582 101 1 0 -3.211284 -2.290087 -3.947951 102 6 0 -2.273583 -2.583304 2.373045 103 1 0 -1.684388 -1.659014 2.436622 104 6 0 -1.277910 -3.753224 2.497222 105 1 0 -1.800347 -4.719456 2.489807 106 1 0 -0.719824 -3.674206 3.440205 107 1 0 -0.563523 -3.744122 1.664347 108 6 0 -3.272930 -2.581311 3.547338 109 1 0 -3.936312 -1.708838 3.503380 110 1 0 -2.738243 -2.561995 4.507240 111 1 0 -3.897189 -3.484807 3.521258 112 6 0 -5.901583 -0.480253 1.223524 113 1 0 -6.134466 -1.175024 2.041581 114 1 0 -5.629104 -1.064534 0.338090 115 1 0 -6.809264 0.095998 0.998492 116 6 0 -5.094281 1.250528 2.908458 117 1 0 -4.252634 1.888193 3.209651 118 1 0 -5.327009 0.561387 3.732396 119 1 0 -5.968707 1.893883 2.742842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755261 0.0417151 0.0369989 Leave Link 202 at Sat Oct 7 02:22:34 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10976.3116314265 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3271389037 Hartrees. Nuclear repulsion after empirical dispersion term = 10975.9844925227 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 02:22:34 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.84D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8454536724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1520 1521 1545 1563 1578 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 02:29:56 2017, MaxMem= 2147483648 cpu: 3540.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 02:29:57 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000788 0.004472 0.000912 Ang= 0.53 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26239191659 Leave Link 401 at Sat Oct 7 02:30:39 2017, MaxMem= 2147483648 cpu: 337.7 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20346750566 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20346750566 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-02 BMatP= 4.43D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.439 Goal= None Shift= 0.000 GapD= 0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.13D-04 MaxDP=9.49D-03 OVMax= 2.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 E= -8421.22027389761 Delta-E= -0.016806391952 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22027389761 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-04 BMatP= 4.43D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.130D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D-01 0.987D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=7.54D-03 DE=-1.68D-02 OVMax= 1.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.45D-05 CP: 1.00D+00 9.62D-01 E= -8421.21941331903 Delta-E= 0.000860578577 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22027389761 IErMin= 2 ErrMin= 1.83D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 6.03D-04 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.103D-02 0.712D+00 0.289D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.335D-03 0.767D+00 0.233D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=5.39D-03 DE= 8.61D-04 OVMax= 1.55D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.89D-06 CP: 1.00D+00 9.80D-01 4.75D-01 E= -8421.22042299641 Delta-E= -0.001009677380 Rises=F Damp=F DIIS: error= 8.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22042299641 IErMin= 4 ErrMin= 8.93D-05 ErrMax= 8.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 6.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.436D+00 0.120D+00 0.445D+00 Coeff: -0.150D-02 0.436D+00 0.120D+00 0.445D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.64D-06 MaxDP=1.80D-03 DE=-1.01D-03 OVMax= 8.52D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 9.88D-01 3.76D-01 3.96D-01 E= -8421.22044841609 Delta-E= -0.000025419678 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22044841609 IErMin= 5 ErrMin= 7.97D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-05 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.272D+00 0.620D-01 0.373D+00 0.294D+00 Coeff: -0.103D-02 0.272D+00 0.620D-01 0.373D+00 0.294D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=1.51D-03 DE=-2.54D-05 OVMax= 7.65D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 9.89D-01 3.54D-01 6.53D-01 2.63D-01 E= -8421.22046212877 Delta-E= -0.000013712677 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22046212877 IErMin= 6 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 4.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.115D+00 0.198D-01 0.201D+00 0.266D+00 0.399D+00 Coeff: -0.464D-03 0.115D+00 0.198D-01 0.201D+00 0.266D+00 0.399D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=4.91D-04 DE=-1.37D-05 OVMax= 2.50D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22225504918 Delta-E= -0.001792920419 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22225504918 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=4.91D-04 DE=-1.79D-03 OVMax= 3.11D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -8421.22226261532 Delta-E= -0.000007566137 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22226261532 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D+00 0.770D+00 Coeff: 0.230D+00 0.770D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=1.80D-03 DE=-7.57D-06 OVMax= 9.25D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.95D-06 CP: 1.00D+00 1.02D+00 E= -8421.22223804740 Delta-E= 0.000024567918 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22226261532 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-01 0.718D+00 0.260D+00 Coeff: 0.223D-01 0.718D+00 0.260D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=1.66D-03 DE= 2.46D-05 OVMax= 8.33D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.03D+00 1.87D-01 E= -8421.22226493143 Delta-E= -0.000026884027 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22226493143 IErMin= 4 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.510D+00 0.206D+00 0.287D+00 Coeff: -0.294D-02 0.510D+00 0.206D+00 0.287D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=3.54D-04 DE=-2.69D-05 OVMax= 1.69D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 1.00D+00 1.03D+00 3.17D-01 6.12D-01 E= -8421.22226638379 Delta-E= -0.000001452358 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22226638379 IErMin= 5 ErrMin= 7.58D-06 ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-02 0.273D+00 0.114D+00 0.221D+00 0.397D+00 Coeff: -0.619D-02 0.273D+00 0.114D+00 0.221D+00 0.397D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=7.70D-05 DE=-1.45D-06 OVMax= 3.93D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.04D+00 2.90D-01 6.74D-01 7.51D-01 E= -8421.22226649805 Delta-E= -0.000000114265 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22226649805 IErMin= 6 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-02 0.916D-01 0.399D-01 0.101D+00 0.295D+00 0.476D+00 Coeff: -0.327D-02 0.916D-01 0.399D-01 0.101D+00 0.295D+00 0.476D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.12D-05 DE=-1.14D-07 OVMax= 5.50D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.04D+00 2.93D-01 6.71D-01 8.14D-01 CP: 8.96D-01 E= -8421.22226651238 Delta-E= -0.000000014323 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22226651238 IErMin= 7 ErrMin= 6.98D-07 ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03 0.918D-02 0.525D-02 0.225D-01 0.117D+00 0.314D+00 Coeff-Com: 0.533D+00 Coeff: -0.972D-03 0.918D-02 0.525D-02 0.225D-01 0.117D+00 0.314D+00 Coeff: 0.533D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=1.43D-05 DE=-1.43D-08 OVMax= 2.09D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.04D+00 2.93D-01 6.81D-01 8.31D-01 CP: 1.01D+00 8.55D-01 E= -8421.22226651293 Delta-E= -0.000000000557 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22226651293 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03-0.729D-02-0.210D-02 0.702D-03 0.393D-01 0.145D+00 Coeff-Com: 0.375D+00 0.449D+00 Coeff: -0.197D-03-0.729D-02-0.210D-02 0.702D-03 0.393D-01 0.145D+00 Coeff: 0.375D+00 0.449D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=6.07D-06 DE=-5.57D-10 OVMax= 1.13D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.04D+00 2.94D-01 6.85D-01 8.42D-01 CP: 1.01D+00 8.74D-01 8.11D-01 E= -8421.22226651395 Delta-E= -0.000000001022 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22226651395 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.645D-02-0.227D-02-0.361D-02 0.445D-02 0.367D-01 Coeff-Com: 0.152D+00 0.302D+00 0.517D+00 Coeff: 0.176D-04-0.645D-02-0.227D-02-0.361D-02 0.445D-02 0.367D-01 Coeff: 0.152D+00 0.302D+00 0.517D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=3.57D-06 DE=-1.02D-09 OVMax= 3.51D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.04D+00 2.94D-01 6.87D-01 8.46D-01 CP: 1.01D+00 8.96D-01 8.56D-01 9.10D-01 E= -8421.22226651436 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22226651436 IErMin=10 ErrMin= 8.64D-08 ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04-0.318D-02-0.120D-02-0.309D-02-0.665D-02-0.719D-02 Coeff-Com: 0.261D-01 0.115D+00 0.367D+00 0.513D+00 Coeff: 0.640D-04-0.318D-02-0.120D-02-0.309D-02-0.665D-02-0.719D-02 Coeff: 0.261D-01 0.115D+00 0.367D+00 0.513D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=1.53D-06 DE=-4.07D-10 OVMax= 2.34D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.40D-09 CP: 1.00D+00 1.04D+00 2.94D-01 6.88D-01 8.47D-01 CP: 1.02D+00 8.95D-01 8.99D-01 1.03D+00 8.55D-01 E= -8421.22226651398 Delta-E= 0.000000000386 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22226651436 IErMin=11 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-04-0.631D-03-0.270D-03-0.139D-02-0.650D-02-0.169D-01 Coeff-Com: -0.274D-01-0.364D-02 0.125D+00 0.391D+00 0.540D+00 Coeff: 0.571D-04-0.631D-03-0.270D-03-0.139D-02-0.650D-02-0.169D-01 Coeff: -0.274D-01-0.364D-02 0.125D+00 0.391D+00 0.540D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=4.91D-07 DE= 3.86D-10 OVMax= 1.28D-06 SCF Done: E(UB97D) = -8421.22226651 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403750520971D+03 PE=-4.195907274153D+04 EE= 1.415811546152D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 02:48:06 2017, MaxMem= 2147483648 cpu: 8351.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 02:48:08 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 02:48:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 02:50:03 2017, MaxMem= 2147483648 cpu: 923.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.03641655D-02 8.72369810D-02-1.29316790D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001878611 -0.000462065 0.001124570 2 33 0.000913924 -0.000702224 0.002054831 3 32 -0.000249671 -0.000713913 -0.000733089 4 6 0.000079368 0.001862006 -0.000868007 5 6 -0.000091179 -0.000133247 0.000170673 6 6 -0.000151721 -0.000356329 0.000160907 7 1 -0.000163141 -0.000169430 0.000016818 8 6 -0.000018340 -0.000035135 0.000066956 9 1 0.000002645 0.000055799 -0.000012820 10 6 -0.000069334 -0.000139231 0.000141109 11 1 -0.000044949 -0.000093652 0.000178324 12 6 0.001045471 0.000544177 0.000499066 13 6 -0.000186105 -0.000590676 -0.000569434 14 1 0.000053603 -0.000014608 0.000220432 15 6 0.000219014 0.000552424 -0.000177981 16 1 0.000184669 0.000073706 0.000091307 17 1 0.000012569 -0.000021766 0.000164524 18 1 0.000076701 0.000192139 0.000091793 19 6 0.000192564 -0.000376842 0.000035231 20 1 0.000103881 0.000103736 0.000049240 21 1 -0.000234584 0.000054163 0.000022192 22 1 0.000055988 0.000117855 0.000112977 23 6 -0.000686906 -0.000813808 0.000056866 24 1 0.000148763 0.000315964 -0.000042796 25 6 0.000126371 -0.000002540 -0.000430075 26 1 0.000137610 0.000083477 0.000007125 27 1 0.000023843 -0.000033342 0.000042891 28 1 -0.000157268 -0.000024245 0.000205350 29 6 0.000148907 -0.000115479 0.000006506 30 1 -0.000135958 0.000145580 0.000196252 31 1 -0.000131353 0.000065837 0.000042005 32 1 -0.000023763 -0.000082678 -0.000140111 33 6 0.001110298 -0.001029628 -0.002236555 34 6 0.000333275 -0.000565591 0.001340993 35 6 -0.000026100 0.000918566 0.000593380 36 1 -0.000093906 -0.000020494 -0.000232928 37 6 0.000112920 -0.000759303 -0.000360635 38 1 -0.000015940 0.000151358 -0.000063815 39 6 0.000446927 0.000542916 -0.000473367 40 1 0.000002673 -0.000123713 0.000410957 41 6 -0.000450686 0.001207487 -0.000639393 42 6 -0.000115517 0.000115338 0.000365347 43 1 0.000429966 -0.000408594 -0.000104684 44 6 -0.000182130 0.000597353 0.000057446 45 1 0.000190924 -0.000177981 -0.000069770 46 1 0.000008662 0.000045723 0.000148717 47 1 0.000216060 -0.000177697 -0.000287241 48 6 -0.000574164 -0.000153372 0.000303152 49 1 0.000886253 -0.000175658 0.000046327 50 1 0.000005215 -0.000045658 -0.000111359 51 1 0.000172528 -0.000020377 -0.000147765 52 6 -0.000017877 -0.000024096 -0.000210613 53 1 0.000164208 0.000278068 -0.000158763 54 6 -0.000309687 -0.000019097 0.000514715 55 1 -0.000033492 -0.000029834 0.000035752 56 1 -0.000008873 -0.000108479 0.000176099 57 1 0.000429487 -0.000091536 -0.000753135 58 6 -0.000202110 0.000147415 0.000080267 59 1 0.000078056 -0.000232683 0.000196181 60 1 0.000016861 0.000013165 0.000006778 61 1 0.000005189 0.000049701 -0.000065753 62 6 -0.000800943 -0.001041542 -0.000467847 63 6 -0.000444986 -0.000173549 0.000518319 64 6 0.000429953 0.000493649 -0.000464968 65 1 -0.000091709 -0.000183399 -0.000149898 66 6 -0.000395772 -0.000129974 -0.000096881 67 1 -0.000011460 -0.000043404 -0.000003227 68 6 -0.000126806 -0.000379892 0.000145178 69 1 0.000149933 0.000207246 -0.000191757 70 6 -0.000522004 0.000056926 0.001312730 71 6 0.001079904 0.000040400 -0.000425267 72 1 0.000399745 0.000287616 -0.000432663 73 6 0.000086528 0.000124821 0.001117386 74 1 -0.000175026 -0.000062834 0.000001854 75 1 -0.000816504 -0.000585170 -0.000375294 76 1 0.000102687 0.000148911 0.000464021 77 6 -0.000081955 0.000174517 0.000155367 78 1 -0.000275498 0.000338628 -0.000207406 79 1 -0.000651526 0.000008248 -0.000348846 80 1 -0.000150922 0.000251369 -0.000139932 81 6 0.000657791 0.000805185 -0.000781723 82 1 -0.001363815 0.000413095 0.000015465 83 6 -0.000021520 0.000638778 0.000337947 84 6 0.000110977 0.000909446 0.000387466 85 6 -0.000406793 -0.001076651 0.000082612 86 1 0.000233063 -0.000124000 -0.000020259 87 6 0.000160641 0.000802611 0.000661646 88 1 -0.000156347 -0.000093358 -0.000072145 89 6 0.000065122 -0.000243262 -0.000550354 90 1 0.000055359 0.000106306 -0.000345334 91 6 0.000085860 -0.000803425 -0.000562209 92 6 -0.000175862 0.000505303 -0.000282497 93 1 -0.000314117 0.000445643 0.000210977 94 6 0.000179808 -0.000404366 0.000028327 95 1 -0.000163920 0.000280999 0.000111726 96 1 -0.000108287 0.000009841 -0.000015440 97 1 0.000117272 0.000117173 -0.001097736 98 6 0.000322972 -0.000145800 0.000062301 99 1 0.000435548 -0.000271869 0.000009553 100 1 0.000121813 -0.000035225 -0.000014282 101 1 -0.000046644 -0.000071132 -0.000309855 102 6 0.000898414 -0.000184204 0.000237380 103 1 0.000531187 -0.000433173 0.000093021 104 6 -0.000345174 0.000033519 -0.000071760 105 1 0.000431004 -0.000020912 -0.000277124 106 1 -0.000165937 0.000029577 -0.000036707 107 1 -0.000216902 -0.000069419 -0.000079094 108 6 -0.000315153 0.000029770 0.000284762 109 1 0.000183828 0.000001791 -0.000351664 110 1 -0.000123477 0.000041909 -0.000239222 111 1 -0.000037505 -0.000259004 0.000588418 112 6 -0.000436780 0.000007337 -0.000036773 113 1 0.000012656 0.000025107 -0.000023088 114 1 0.000039506 0.000382418 0.000340867 115 1 -0.000002411 -0.000371708 -0.000053477 116 6 0.000058642 0.000182246 0.000078757 117 1 0.000107404 0.000075377 0.000004302 118 1 0.000061143 -0.000024248 -0.000029571 119 1 -0.000055030 0.000066805 0.000159953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236555 RMS 0.000430569 Leave Link 716 at Sat Oct 7 02:50:04 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005158848 RMS 0.000625709 Search for a local minimum. Step number 22 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62571D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 19 21 22 DE= -5.27D-04 DEPred=-6.54D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4090D-02 8.1431D-01 Trust test= 8.05D-01 RLast= 2.71D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00173 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00235 0.00237 0.00239 0.00243 Eigenvalues --- 0.00249 0.00267 0.00370 0.00372 0.00387 Eigenvalues --- 0.00408 0.00432 0.00436 0.00551 0.00793 Eigenvalues --- 0.01023 0.01070 0.01110 0.01228 0.01233 Eigenvalues --- 0.01241 0.01277 0.01300 0.01348 0.01352 Eigenvalues --- 0.01460 0.01613 0.01754 0.01878 0.01906 Eigenvalues --- 0.01936 0.02005 0.02031 0.02103 0.02110 Eigenvalues --- 0.02113 0.02118 0.02120 0.02124 0.02136 Eigenvalues --- 0.02138 0.02152 0.02156 0.02161 0.02163 Eigenvalues --- 0.02183 0.02195 0.02198 0.02205 0.02230 Eigenvalues --- 0.02889 0.03285 0.03605 0.03623 0.03651 Eigenvalues --- 0.03652 0.03691 0.03816 0.03855 0.03958 Eigenvalues --- 0.04616 0.04754 0.04815 0.04833 0.04865 Eigenvalues --- 0.04871 0.04880 0.04910 0.04919 0.05208 Eigenvalues --- 0.05291 0.05301 0.05367 0.05379 0.05382 Eigenvalues --- 0.05400 0.05416 0.05432 0.05444 0.05448 Eigenvalues --- 0.05461 0.05467 0.05474 0.05476 0.05483 Eigenvalues --- 0.05495 0.05507 0.05516 0.05525 0.05528 Eigenvalues --- 0.05532 0.05535 0.05539 0.05540 0.05553 Eigenvalues --- 0.05555 0.05562 0.05575 0.05579 0.05583 Eigenvalues --- 0.05588 0.05589 0.05594 0.05606 0.05611 Eigenvalues --- 0.05626 0.05632 0.05666 0.05882 0.06356 Eigenvalues --- 0.06587 0.07456 0.08369 0.09050 0.09828 Eigenvalues --- 0.12018 0.12887 0.13339 0.14041 0.14569 Eigenvalues --- 0.15330 0.15818 0.15865 0.15942 0.15970 Eigenvalues --- 0.15988 0.15993 0.15994 0.15994 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16008 0.16009 0.16013 0.16019 0.16022 Eigenvalues --- 0.16047 0.16059 0.16088 0.16119 0.16169 Eigenvalues --- 0.16396 0.16645 0.16838 0.16947 0.17002 Eigenvalues --- 0.17042 0.17332 0.17491 0.17671 0.18178 Eigenvalues --- 0.18232 0.18337 0.18378 0.18485 0.18541 Eigenvalues --- 0.18931 0.19441 0.20806 0.21992 0.22077 Eigenvalues --- 0.22128 0.22146 0.23348 0.23393 0.23457 Eigenvalues --- 0.23465 0.23997 0.24335 0.24517 0.24806 Eigenvalues --- 0.24829 0.24893 0.24907 0.24959 0.25306 Eigenvalues --- 0.26324 0.27081 0.27916 0.28049 0.28119 Eigenvalues --- 0.28211 0.28299 0.28314 0.28320 0.28336 Eigenvalues --- 0.28352 0.28378 0.28406 0.28445 0.28503 Eigenvalues --- 0.28533 0.28569 0.28599 0.28677 0.29277 Eigenvalues --- 0.29356 0.29511 0.29562 0.29582 0.29633 Eigenvalues --- 0.29967 0.30605 0.32565 0.33108 0.33748 Eigenvalues --- 0.33768 0.33777 0.33784 0.33789 0.33790 Eigenvalues --- 0.33796 0.33802 0.33805 0.33809 0.33811 Eigenvalues --- 0.33812 0.33819 0.33830 0.33840 0.33849 Eigenvalues --- 0.33852 0.33857 0.33870 0.33876 0.33880 Eigenvalues --- 0.33887 0.33892 0.33895 0.33898 0.33902 Eigenvalues --- 0.33915 0.33924 0.33927 0.33930 0.33935 Eigenvalues --- 0.33950 0.33952 0.33985 0.34018 0.34028 Eigenvalues --- 0.34034 0.34037 0.34047 0.34072 0.34077 Eigenvalues --- 0.34090 0.34135 0.34152 0.34162 0.34195 Eigenvalues --- 0.34267 0.34280 0.34334 0.34410 0.34428 Eigenvalues --- 0.34572 0.34778 0.34830 0.34911 0.34915 Eigenvalues --- 0.34919 0.34919 0.34921 0.34974 0.34993 Eigenvalues --- 0.34997 0.35016 0.35032 0.35104 0.35155 Eigenvalues --- 0.35210 0.35868 0.37682 0.38442 0.39427 Eigenvalues --- 0.39716 0.39957 0.40608 0.40990 0.42661 Eigenvalues --- 0.42811 0.42940 0.43129 0.45109 0.45166 Eigenvalues --- 0.45210 0.45288 0.45342 0.45495 0.45552 Eigenvalues --- 0.45602 0.46595 0.46740 0.46785 0.46982 Eigenvalues --- 0.48388 0.60588 0.70965 0.82967 1.16456 Eigenvalues --- 2.50225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-4.60113588D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 5.27D-04 SmlDif= 1.00D-05 RMS Error= 0.1704424311D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24783 -0.24783 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.12714075 RMS(Int)= 0.00245138 Iteration 2 RMS(Cart)= 0.00544239 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00002778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 ITry= 1 IFail=0 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78361 -0.00115 0.00133 0.02072 0.02206 4.80566 R2 3.79129 -0.00023 0.00111 0.00780 0.00891 3.80020 R3 3.79857 0.00040 -0.00047 0.01212 0.01166 3.81023 R4 4.71482 -0.00007 -0.00083 0.01292 0.01209 4.72691 R5 3.80014 -0.00317 0.00105 -0.00506 -0.00401 3.79613 R6 3.78345 0.00056 -0.00038 0.01119 0.01082 3.79427 R7 2.68124 -0.00069 0.00020 -0.00066 -0.00046 2.68078 R8 2.69183 -0.00009 -0.00031 -0.00063 -0.00094 2.69089 R9 2.65199 0.00026 0.00009 0.00085 0.00094 2.65293 R10 2.88337 0.00039 0.00009 0.00250 0.00259 2.88596 R11 2.05625 -0.00012 -0.00005 -0.00068 -0.00073 2.05552 R12 2.62783 0.00015 0.00002 0.00032 0.00034 2.62817 R13 2.05780 0.00002 0.00000 0.00006 0.00006 2.05786 R14 2.63238 -0.00002 -0.00012 -0.00081 -0.00093 2.63145 R15 2.05408 0.00014 -0.00002 0.00027 0.00024 2.05432 R16 2.64847 -0.00020 0.00000 -0.00041 -0.00041 2.64806 R17 2.88696 0.00024 -0.00002 0.00061 0.00059 2.88755 R18 2.07131 0.00016 -0.00006 0.00022 0.00016 2.07147 R19 2.91113 0.00070 0.00015 0.00305 0.00320 2.91434 R20 2.91409 -0.00016 0.00007 -0.00027 -0.00020 2.91389 R21 2.07512 -0.00017 -0.00003 -0.00059 -0.00062 2.07450 R22 2.07582 -0.00004 0.00002 -0.00032 -0.00030 2.07552 R23 2.07369 0.00010 0.00001 0.00010 0.00012 2.07381 R24 2.07483 -0.00008 -0.00002 -0.00074 -0.00075 2.07408 R25 2.07635 -0.00016 0.00002 -0.00080 -0.00078 2.07557 R26 2.07696 -0.00008 -0.00002 -0.00014 -0.00016 2.07680 R27 2.06254 -0.00001 -0.00005 0.00037 0.00031 2.06285 R28 2.90822 -0.00009 0.00007 -0.00006 0.00002 2.90824 R29 2.91762 0.00010 -0.00019 -0.00051 -0.00069 2.91693 R30 2.07568 -0.00010 -0.00006 -0.00047 -0.00053 2.07516 R31 2.07425 0.00006 -0.00001 0.00014 0.00013 2.07438 R32 2.07394 -0.00018 -0.00002 -0.00077 -0.00079 2.07315 R33 2.07440 0.00001 0.00003 -0.00001 0.00002 2.07442 R34 2.07717 -0.00003 0.00003 -0.00018 -0.00015 2.07701 R35 2.07651 -0.00003 -0.00002 -0.00021 -0.00023 2.07629 R36 2.68700 -0.00166 -0.00024 -0.00298 -0.00319 2.68381 R37 2.68796 -0.00126 -0.00042 -0.00007 -0.00045 2.68751 R38 2.65250 -0.00070 0.00018 -0.00129 -0.00110 2.65140 R39 2.88389 -0.00074 -0.00007 -0.00158 -0.00165 2.88223 R40 2.05674 0.00024 -0.00005 0.00002 -0.00003 2.05671 R41 2.63215 -0.00014 -0.00017 -0.00013 -0.00033 2.63182 R42 2.05845 -0.00014 0.00001 -0.00020 -0.00019 2.05826 R43 2.63065 0.00018 -0.00007 0.00060 0.00049 2.63114 R44 2.05491 0.00036 0.00000 0.00053 0.00053 2.05544 R45 2.64740 0.00000 -0.00010 -0.00106 -0.00117 2.64623 R46 2.88760 -0.00010 0.00001 0.00183 0.00185 2.88945 R47 2.05979 -0.00041 -0.00018 -0.00098 -0.00115 2.05863 R48 2.91202 -0.00026 0.00016 0.00074 0.00090 2.91291 R49 2.91459 0.00026 -0.00024 -0.00117 -0.00140 2.91319 R50 2.07525 0.00017 -0.00006 -0.00009 -0.00015 2.07511 R51 2.07597 -0.00009 0.00000 -0.00009 -0.00009 2.07588 R52 2.07087 -0.00039 -0.00009 -0.00203 -0.00212 2.06875 R53 2.07271 0.00079 -0.00008 0.00090 0.00082 2.07353 R54 2.07670 0.00006 0.00001 0.00014 0.00015 2.07685 R55 2.07578 0.00007 0.00002 -0.00014 -0.00012 2.07565 R56 2.07416 0.00032 0.00009 0.00067 0.00076 2.07492 R57 2.91123 0.00017 0.00003 -0.00048 -0.00045 2.91079 R58 2.91107 0.00024 0.00016 0.00155 0.00171 2.91278 R59 2.07520 0.00004 -0.00003 -0.00037 -0.00041 2.07480 R60 2.07514 0.00008 0.00006 0.00070 0.00076 2.07590 R61 2.06938 0.00085 0.00003 0.00136 0.00139 2.07078 R62 2.07293 -0.00021 0.00005 -0.00136 -0.00131 2.07162 R63 2.07681 0.00002 -0.00002 0.00021 0.00019 2.07700 R64 2.07697 -0.00006 -0.00002 -0.00044 -0.00046 2.07651 R65 2.68018 -0.00139 -0.00011 -0.00293 -0.00303 2.67715 R66 2.68405 -0.00155 0.00001 -0.00123 -0.00121 2.68284 R67 2.65171 -0.00010 0.00004 0.00006 0.00009 2.65180 R68 2.88681 0.00025 0.00001 0.00007 0.00008 2.88690 R69 2.05531 0.00024 -0.00003 0.00025 0.00022 2.05553 R70 2.63111 0.00055 -0.00008 0.00026 0.00017 2.63128 R71 2.05771 0.00001 -0.00001 -0.00002 -0.00003 2.05768 R72 2.62975 0.00117 0.00004 0.00170 0.00174 2.63148 R73 2.05691 0.00009 -0.00001 0.00023 0.00022 2.05714 R74 2.64830 0.00031 -0.00006 -0.00033 -0.00039 2.64791 R75 2.88676 0.00070 0.00009 0.00186 0.00195 2.88871 R76 2.07159 -0.00037 -0.00010 -0.00143 -0.00152 2.07007 R77 2.91272 0.00063 0.00015 0.00272 0.00287 2.91559 R78 2.91100 0.00075 0.00007 0.00181 0.00189 2.91288 R79 2.07523 -0.00008 -0.00001 -0.00011 -0.00011 2.07511 R80 2.06940 0.00100 -0.00013 0.00073 0.00060 2.07001 R81 2.07140 0.00042 -0.00001 0.00059 0.00058 2.07199 R82 2.07073 0.00035 -0.00019 -0.00072 -0.00091 2.06982 R83 2.07187 0.00069 -0.00010 0.00031 0.00021 2.07208 R84 2.07683 -0.00016 -0.00005 -0.00048 -0.00053 2.07630 R85 2.06299 0.00138 -0.00001 0.00316 0.00315 2.06614 R86 2.90887 -0.00027 0.00002 -0.00064 -0.00062 2.90825 R87 2.91591 0.00008 -0.00010 -0.00036 -0.00046 2.91545 R88 2.67679 0.00099 -0.00030 0.00097 0.00065 2.67744 R89 2.67938 -0.00168 -0.00021 -0.00056 -0.00079 2.67859 R90 2.65271 -0.00069 0.00012 -0.00130 -0.00117 2.65154 R91 2.87940 0.00071 -0.00025 0.00095 0.00071 2.88010 R92 2.05709 0.00011 -0.00002 0.00007 0.00005 2.05715 R93 2.63080 0.00036 -0.00022 0.00018 -0.00002 2.63078 R94 2.05850 -0.00014 0.00001 -0.00022 -0.00020 2.05830 R95 2.63231 -0.00048 -0.00008 -0.00083 -0.00090 2.63141 R96 2.05779 -0.00017 0.00006 -0.00027 -0.00021 2.05758 R97 2.64907 0.00016 -0.00007 -0.00038 -0.00046 2.64861 R98 2.88651 -0.00022 -0.00019 -0.00012 -0.00031 2.88620 R99 2.06055 -0.00017 0.00003 0.00058 0.00062 2.06117 R100 2.90931 0.00024 0.00013 0.00211 0.00224 2.91155 R101 2.91522 -0.00040 -0.00024 -0.00235 -0.00259 2.91262 R102 2.07594 0.00010 0.00002 -0.00003 -0.00001 2.07593 R103 2.07563 0.00000 -0.00002 0.00000 -0.00003 2.07560 R104 2.07242 -0.00087 -0.00003 -0.00229 -0.00233 2.07009 R105 2.07874 -0.00047 0.00005 -0.00122 -0.00117 2.07757 R106 2.07653 0.00003 -0.00002 -0.00010 -0.00012 2.07642 R107 2.07507 0.00002 -0.00005 -0.00054 -0.00059 2.07448 R108 2.07483 0.00019 -0.00001 0.00012 0.00011 2.07494 R109 2.91257 0.00020 0.00006 0.00025 0.00031 2.91288 R110 2.91390 0.00003 0.00012 0.00152 0.00164 2.91554 R111 2.07577 0.00011 0.00008 0.00055 0.00063 2.07641 R112 2.07605 0.00006 0.00004 0.00042 0.00045 2.07651 R113 2.07363 0.00020 0.00011 0.00065 0.00077 2.07440 R114 2.07286 0.00013 -0.00003 -0.00045 -0.00048 2.07239 R115 2.07670 -0.00014 -0.00003 -0.00036 -0.00039 2.07631 R116 2.07585 -0.00025 -0.00011 -0.00146 -0.00157 2.07428 R117 2.07540 0.00000 -0.00002 -0.00014 -0.00015 2.07524 R118 2.06977 -0.00011 -0.00001 -0.00092 -0.00093 2.06883 R119 2.07577 0.00014 0.00001 0.00060 0.00061 2.07637 R120 2.07501 -0.00012 0.00000 -0.00026 -0.00026 2.07474 R121 2.07694 -0.00003 0.00001 -0.00001 0.00000 2.07694 R122 2.07522 -0.00010 -0.00001 -0.00041 -0.00042 2.07480 A1 2.00720 0.00036 0.00151 -0.00676 -0.00534 2.00186 A2 1.60923 -0.00516 0.00139 -0.02266 -0.02132 1.58791 A3 1.77889 0.00486 -0.00209 -0.00027 -0.00243 1.77645 A4 2.05523 -0.00216 0.00237 -0.00005 0.00226 2.05749 A5 1.67473 0.00006 0.00318 -0.00214 0.00104 1.67578 A6 1.73732 0.00063 -0.00257 -0.02133 -0.02391 1.71342 A7 1.64237 -0.00049 -0.00023 0.01235 0.01212 1.65449 A8 2.11855 0.00038 0.00211 0.00834 0.01044 2.12899 A9 2.07288 -0.00091 -0.00191 -0.00868 -0.01060 2.06228 A10 2.08956 0.00053 -0.00020 0.00010 -0.00009 2.08947 A11 2.07662 -0.00042 -0.00013 -0.00165 -0.00179 2.07483 A12 2.16462 -0.00106 0.00049 -0.00230 -0.00182 2.16280 A13 2.04179 0.00148 -0.00036 0.00377 0.00339 2.04518 A14 2.07691 0.00015 0.00007 0.00144 0.00150 2.07841 A15 2.11809 0.00009 0.00012 0.00111 0.00123 2.11931 A16 2.08816 -0.00024 -0.00020 -0.00251 -0.00271 2.08545 A17 2.10163 -0.00007 0.00007 -0.00015 -0.00008 2.10155 A18 2.08282 0.00005 -0.00011 -0.00006 -0.00017 2.08265 A19 2.09835 0.00003 0.00004 0.00026 0.00030 2.09865 A20 2.07913 0.00022 0.00000 0.00089 0.00088 2.08001 A21 2.12163 -0.00018 -0.00009 -0.00115 -0.00123 2.12039 A22 2.08241 -0.00004 0.00009 0.00026 0.00035 2.08276 A23 2.07189 -0.00006 0.00028 0.00135 0.00161 2.07350 A24 2.14089 0.00092 -0.00063 0.00319 0.00253 2.14342 A25 2.06547 -0.00084 0.00044 -0.00327 -0.00286 2.06260 A26 1.90320 -0.00023 0.00004 -0.00209 -0.00205 1.90114 A27 1.96438 0.00073 -0.00007 0.00492 0.00485 1.96923 A28 1.93194 -0.00023 0.00008 0.00008 0.00016 1.93210 A29 1.84830 -0.00028 -0.00035 -0.00383 -0.00418 1.84413 A30 1.87740 0.00018 0.00037 0.00395 0.00431 1.88171 A31 1.93448 -0.00019 -0.00006 -0.00318 -0.00324 1.93124 A32 1.94946 0.00017 -0.00013 0.00050 0.00037 1.94983 A33 1.91247 -0.00008 0.00018 -0.00104 -0.00086 1.91161 A34 1.93485 0.00019 0.00010 0.00210 0.00220 1.93705 A35 1.88006 -0.00004 -0.00025 -0.00115 -0.00140 1.87866 A36 1.88782 -0.00010 0.00001 0.00039 0.00040 1.88822 A37 1.89762 -0.00016 0.00008 -0.00091 -0.00083 1.89679 A38 1.93938 0.00005 0.00013 0.00289 0.00302 1.94240 A39 1.93046 -0.00004 0.00006 -0.00125 -0.00120 1.92926 A40 1.92328 -0.00014 -0.00012 -0.00241 -0.00253 1.92075 A41 1.88899 0.00003 0.00006 0.00161 0.00167 1.89067 A42 1.88344 0.00012 -0.00007 0.00052 0.00045 1.88389 A43 1.89696 -0.00002 -0.00007 -0.00133 -0.00141 1.89555 A44 1.90386 -0.00014 -0.00031 -0.00223 -0.00254 1.90132 A45 2.00234 0.00002 0.00021 -0.00108 -0.00087 2.00146 A46 1.90121 0.00011 -0.00002 -0.00032 -0.00035 1.90086 A47 1.84280 0.00013 -0.00018 0.00222 0.00204 1.84484 A48 1.87173 0.00013 -0.00043 0.00354 0.00312 1.87485 A49 1.93673 -0.00025 0.00066 -0.00173 -0.00107 1.93566 A50 1.95823 -0.00025 0.00022 -0.00106 -0.00085 1.95738 A51 1.90585 -0.00003 0.00000 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-0.00164 -0.00493 -0.00656 -0.04630 D192 3.02805 0.00049 -0.00188 0.00857 0.00674 3.03479 D193 3.12745 -0.00015 -0.00092 -0.01125 -0.01217 3.11528 D194 -0.08794 0.00020 -0.00115 0.00225 0.00113 -0.08681 D195 -0.04727 0.00029 0.00426 0.00063 0.00490 -0.04237 D196 -2.11670 0.00016 0.00393 -0.00185 0.00210 -2.11460 D197 1.98318 0.00040 0.00374 -0.00255 0.00120 1.98438 D198 -3.11102 -0.00011 0.00450 -0.01373 -0.00924 -3.12026 D199 1.10274 -0.00024 0.00417 -0.01621 -0.01205 1.09069 D200 -1.08057 0.00001 0.00398 -0.01691 -0.01294 -1.09352 D201 -1.19169 -0.00065 -0.00092 -0.00242 -0.00334 -1.19503 D202 3.00105 -0.00068 -0.00085 -0.00087 -0.00172 2.99932 D203 0.92007 -0.00074 -0.00085 -0.00332 -0.00417 0.91590 D204 3.00735 0.00014 -0.00075 0.00477 0.00402 3.01137 D205 0.91690 0.00011 -0.00068 0.00632 0.00564 0.92254 D206 -1.16408 0.00006 -0.00068 0.00387 0.00319 -1.16089 D207 0.96636 0.00065 -0.00119 0.00735 0.00617 0.97252 D208 -1.12409 0.00062 -0.00112 0.00891 0.00779 -1.11631 D209 3.07811 0.00057 -0.00111 0.00645 0.00534 3.08345 D210 -1.06070 -0.00001 -0.00386 -0.03233 -0.03619 -1.09689 D211 3.12059 0.00024 -0.00413 -0.03103 -0.03515 3.08544 D212 1.03491 0.00009 -0.00347 -0.02781 -0.03128 1.00363 D213 1.02964 -0.00021 -0.00323 -0.03294 -0.03617 0.99347 D214 -1.07226 0.00004 -0.00349 -0.03163 -0.03512 -1.10738 D215 3.12525 -0.00011 -0.00284 -0.02842 -0.03126 3.09399 D216 3.04779 -0.00023 -0.00296 -0.03202 -0.03498 3.01281 D217 0.94589 0.00002 -0.00322 -0.03071 -0.03394 0.91196 D218 -1.13978 -0.00013 -0.00257 -0.02750 -0.03007 -1.16986 D219 3.09478 0.00000 -0.00238 0.01944 0.01705 3.11183 D220 1.00195 0.00004 -0.00250 0.01927 0.01677 1.01873 D221 -1.10345 -0.00008 -0.00247 0.01713 0.01466 -1.08878 D222 1.00479 0.00012 -0.00260 0.02067 0.01807 1.02286 D223 -1.08803 0.00016 -0.00272 0.02051 0.01779 -1.07025 D224 3.08975 0.00004 -0.00268 0.01836 0.01568 3.10543 D225 -1.01617 0.00024 -0.00227 0.02300 0.02073 -0.99544 D226 -3.10900 0.00028 -0.00239 0.02284 0.02045 -3.08855 D227 1.06879 0.00016 -0.00236 0.02070 0.01834 1.08713 D228 -0.97814 0.00011 0.00012 0.00419 0.00431 -0.97383 D229 -3.07623 0.00011 0.00022 0.00468 0.00491 -3.07132 D230 1.11874 0.00017 0.00025 0.00608 0.00634 1.12507 D231 1.08212 -0.00003 -0.00011 -0.00003 -0.00014 1.08198 D232 -1.01596 -0.00002 -0.00001 0.00047 0.00045 -1.01551 D233 -3.10419 0.00003 0.00002 0.00186 0.00188 -3.10231 D234 3.11097 -0.00013 -0.00005 0.00050 0.00045 3.11141 D235 1.01288 -0.00012 0.00005 0.00099 0.00104 1.01392 D236 -1.07534 -0.00007 0.00008 0.00239 0.00247 -1.07287 D237 -3.09620 -0.00008 -0.00027 -0.00122 -0.00151 -3.09771 D238 0.09255 0.00022 -0.00030 -0.00613 -0.00645 0.08610 D239 0.05287 -0.00001 -0.00336 -0.02674 -0.03009 0.02278 D240 -3.04157 0.00029 -0.00339 -0.03165 -0.03504 -3.07660 D241 3.09588 0.00022 0.00070 0.00989 0.01059 3.10647 D242 -0.05925 0.00026 0.00058 0.00276 0.00333 -0.05592 D243 -0.05293 0.00017 0.00367 0.03456 0.03821 -0.01473 D244 3.07512 0.00021 0.00354 0.02743 0.03095 3.10606 D245 3.13823 -0.00005 0.00096 0.00174 0.00271 3.14093 D246 -0.01469 -0.00013 0.00092 0.00308 0.00400 -0.01069 D247 -0.04736 -0.00028 0.00099 0.00637 0.00736 -0.03999 D248 3.08291 -0.00035 0.00095 0.00771 0.00866 3.09157 D249 -0.04749 -0.00012 -0.00037 -0.01791 -0.01829 -0.06578 D250 -2.09652 -0.00105 0.00002 -0.02001 -0.02000 -2.11651 D251 1.99604 0.00006 -0.00028 -0.01730 -0.01759 1.97844 D252 3.14069 0.00016 -0.00041 -0.02283 -0.02324 3.11745 D253 1.09166 -0.00077 -0.00002 -0.02493 -0.02494 1.06671 D254 -1.09897 0.00034 -0.00032 -0.02222 -0.02254 -1.12152 D255 3.13074 0.00015 0.00022 0.00650 0.00672 3.13745 D256 -0.02321 0.00010 0.00120 0.01245 0.01365 -0.00956 D257 -0.02227 0.00007 0.00018 0.00784 0.00801 -0.01426 D258 3.10696 0.00002 0.00116 0.01379 0.01495 3.12192 D259 -3.11680 0.00001 -0.00139 -0.00845 -0.00987 -3.12666 D260 0.02324 0.00008 -0.00089 -0.00432 -0.00522 0.01802 D261 0.01244 -0.00004 -0.00041 -0.00251 -0.00293 0.00951 D262 -3.13070 0.00003 0.00009 0.00162 0.00171 -3.12899 D263 0.01459 -0.00021 -0.00153 -0.01894 -0.02049 -0.00589 D264 -3.11429 -0.00022 -0.00142 -0.01224 -0.01368 -3.12797 D265 -3.12854 -0.00014 -0.00102 -0.01485 -0.01588 3.13877 D266 0.02577 -0.00015 -0.00092 -0.00815 -0.00908 0.01669 D267 0.02558 0.00020 0.01458 0.08859 0.10318 0.12876 D268 -2.01849 0.00024 0.01430 0.08919 0.10346 -1.91503 D269 2.09283 -0.00009 0.01508 0.08649 0.10159 2.19442 D270 -3.12937 0.00023 0.01446 0.08157 0.09605 -3.03333 D271 1.10975 0.00028 0.01418 0.08218 0.09633 1.20607 D272 -1.06212 -0.00006 0.01496 0.07947 0.09446 -0.96767 D273 -1.07927 -0.00009 -0.00062 0.01504 0.01443 -1.06485 D274 3.11250 0.00013 -0.00086 0.01725 0.01639 3.12889 D275 1.02604 0.00003 -0.00062 0.01704 0.01642 1.04246 D276 3.12961 -0.00024 -0.00018 0.01746 0.01728 -3.13629 D277 1.03820 -0.00002 -0.00041 0.01966 0.01925 1.05745 D278 -1.04826 -0.00012 -0.00017 0.01946 0.01928 -1.02898 D279 1.09534 0.00018 -0.00058 0.01950 0.01892 1.11426 D280 -0.99607 0.00040 -0.00082 0.02170 0.02088 -0.97519 D281 -3.08253 0.00030 -0.00058 0.02149 0.02091 -3.06162 D282 -0.98699 0.00017 -0.00047 -0.00519 -0.00566 -0.99266 D283 -3.08305 0.00029 -0.00058 -0.00459 -0.00518 -3.08823 D284 1.10506 0.00034 -0.00075 -0.00342 -0.00418 1.10088 D285 1.07675 -0.00016 -0.00060 -0.00758 -0.00819 1.06856 D286 -1.01931 -0.00004 -0.00071 -0.00699 -0.00770 -1.02701 D287 -3.11439 0.00001 -0.00088 -0.00582 -0.00670 -3.12109 D288 3.10516 -0.00031 -0.00034 -0.00798 -0.00832 3.09683 D289 1.00910 -0.00019 -0.00045 -0.00739 -0.00784 1.00126 D290 -1.08598 -0.00014 -0.00062 -0.00622 -0.00684 -1.09282 D291 -1.12388 -0.00025 0.00342 0.02497 0.02838 -1.09550 D292 3.07046 -0.00035 0.00310 0.02211 0.02521 3.09568 D293 0.97377 -0.00041 0.00269 0.01899 0.02168 0.99545 D294 3.09500 0.00018 0.00333 0.03032 0.03365 3.12865 D295 1.00616 0.00008 0.00301 0.02746 0.03048 1.03664 D296 -1.09053 0.00002 0.00260 0.02434 0.02695 -1.06359 D297 1.05329 0.00052 0.00309 0.03426 0.03734 1.09063 D298 -1.03556 0.00042 0.00277 0.03140 0.03418 -1.00138 D299 -3.13225 0.00036 0.00235 0.02828 0.03064 -3.10161 D300 -1.04138 -0.00003 0.00042 0.03421 0.03464 -1.00675 D301 3.14005 0.00005 0.00035 0.03588 0.03624 -3.10690 D302 1.05229 0.00007 0.00054 0.03734 0.03789 1.09018 D303 1.03644 -0.00009 0.00129 0.03405 0.03534 1.07177 D304 -1.06532 -0.00001 0.00123 0.03572 0.03694 -1.02838 D305 3.13010 0.00001 0.00142 0.03718 0.03859 -3.11449 D306 3.06855 0.00024 0.00217 0.03728 0.03945 3.10800 D307 0.96680 0.00032 0.00211 0.03895 0.04105 1.00785 D308 -1.12096 0.00034 0.00229 0.04041 0.04270 -1.07826 Item Value Threshold Converged? Maximum Force 0.005159 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.638907 0.001800 NO RMS Displacement 0.129093 0.001200 NO Predicted change in Energy=-9.131346D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 02:50:05 2017, MaxMem= 2147483648 cpu: 8.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.926926 -0.452598 0.720194 2 33 0 -1.750192 0.011634 0.494966 3 32 0 0.119088 -0.562186 -1.064968 4 6 0 3.659136 -1.341882 0.217553 5 6 0 3.697166 -2.525146 -0.564040 6 6 0 4.944188 -3.062886 -0.919887 7 1 0 4.977702 -3.944783 -1.555735 8 6 0 6.132717 -2.496240 -0.472066 9 1 0 7.091079 -2.924940 -0.761239 10 6 0 6.085179 -1.393995 0.377562 11 1 0 7.013834 -0.985332 0.767926 12 6 0 4.867838 -0.805911 0.746162 13 6 0 2.453742 -3.243305 -1.084078 14 1 0 1.570850 -2.839121 -0.575419 15 6 0 2.459905 -4.753310 -0.770656 16 1 0 3.252005 -5.278900 -1.319700 17 1 0 1.499240 -5.194132 -1.069160 18 1 0 2.610268 -4.931500 0.301704 19 6 0 2.278001 -3.002620 -2.596967 20 1 0 2.248674 -1.930308 -2.829160 21 1 0 1.344868 -3.458928 -2.953908 22 1 0 3.118612 -3.445657 -3.149129 23 6 0 4.891960 0.307857 1.792009 24 1 0 3.970470 0.887755 1.713303 25 6 0 6.037641 1.321681 1.624614 26 1 0 7.018337 0.877716 1.841436 27 1 0 5.890512 2.152196 2.327166 28 1 0 6.055492 1.729574 0.606355 29 6 0 4.919611 -0.327222 3.198609 30 1 0 4.047606 -0.977837 3.344664 31 1 0 4.905678 0.454693 3.970913 32 1 0 5.828239 -0.930629 3.330860 33 6 0 2.306764 1.474880 0.266362 34 6 0 3.005944 1.888911 -0.898421 35 6 0 3.294755 3.252731 -1.057025 36 1 0 3.825682 3.575004 -1.950779 37 6 0 2.908300 4.197896 -0.109964 38 1 0 3.155950 5.249333 -0.249510 39 6 0 2.171542 3.791619 0.999421 40 1 0 1.837761 4.532423 1.722525 41 6 0 1.838590 2.445500 1.194411 42 6 0 3.396550 0.956525 -2.040506 43 1 0 3.130529 -0.062737 -1.762860 44 6 0 4.913362 0.962633 -2.314916 45 1 0 5.256979 1.954912 -2.636055 46 1 0 5.148990 0.246359 -3.113759 47 1 0 5.470358 0.672059 -1.418384 48 6 0 2.604811 1.298530 -3.318277 49 1 0 1.526497 1.209136 -3.135978 50 1 0 2.880361 0.607264 -4.127023 51 1 0 2.818892 2.322625 -3.652725 52 6 0 1.023635 2.075270 2.434053 53 1 0 0.626243 1.060810 2.297837 54 6 0 -0.198139 2.988419 2.648570 55 1 0 0.098960 4.021004 2.874316 56 1 0 -0.789555 2.618130 3.497012 57 1 0 -0.843668 3.001067 1.763172 58 6 0 1.928465 2.047919 3.681603 59 1 0 2.747699 1.331840 3.547954 60 1 0 1.352591 1.755515 4.570927 61 1 0 2.363208 3.041074 3.860766 62 6 0 -3.011465 1.477447 -0.049057 63 6 0 -2.652133 2.546152 -0.906817 64 6 0 -3.648382 3.449227 -1.308207 65 1 0 -3.382732 4.255757 -1.987996 66 6 0 -4.960388 3.336794 -0.855639 67 1 0 -5.720867 4.038088 -1.195515 68 6 0 -5.279614 2.343168 0.066272 69 1 0 -6.287286 2.283610 0.473796 70 6 0 -4.317787 1.423117 0.504219 71 6 0 -1.234157 2.791478 -1.419616 72 1 0 -0.547420 2.109350 -0.906717 73 6 0 -0.745290 4.220987 -1.106674 74 1 0 -1.300486 4.967148 -1.690482 75 1 0 0.317258 4.301883 -1.360348 76 1 0 -0.861372 4.459473 -0.042791 77 6 0 -1.130382 2.530527 -2.935250 78 1 0 -1.344418 1.486015 -3.185986 79 1 0 -0.119867 2.768162 -3.288370 80 1 0 -1.845851 3.168847 -3.471779 81 6 0 -4.729103 0.464467 1.621606 82 1 0 -3.876764 -0.173375 1.870810 83 6 0 -2.911091 -1.555516 0.017698 84 6 0 -3.494686 -1.683873 -1.266971 85 6 0 -4.338786 -2.776309 -1.517702 86 1 0 -4.788300 -2.875736 -2.504156 87 6 0 -4.600058 -3.732985 -0.540672 88 1 0 -5.261495 -4.571495 -0.754616 89 6 0 -4.002563 -3.611538 0.711230 90 1 0 -4.190873 -4.363201 1.476140 91 6 0 -3.160000 -2.533041 1.013515 92 6 0 -3.223226 -0.732234 -2.426079 93 1 0 -2.576560 0.071376 -2.071527 94 6 0 -4.511322 -0.063705 -2.943492 95 1 0 -5.222870 -0.812976 -3.316418 96 1 0 -4.273499 0.622498 -3.767484 97 1 0 -4.992387 0.511054 -2.144602 98 6 0 -2.464740 -1.454592 -3.556780 99 1 0 -1.526749 -1.886266 -3.179260 100 1 0 -2.225242 -0.748897 -4.364234 101 1 0 -3.069221 -2.268481 -3.977831 102 6 0 -2.537030 -2.496693 2.407525 103 1 0 -2.001263 -1.545488 2.524975 104 6 0 -1.497402 -3.624037 2.563312 105 1 0 -1.977139 -4.608002 2.468460 106 1 0 -1.017369 -3.566721 3.550090 107 1 0 -0.722083 -3.546411 1.790100 108 6 0 -3.598947 -2.564514 3.524700 109 1 0 -4.320469 -1.743395 3.436192 110 1 0 -3.119102 -2.500555 4.511047 111 1 0 -4.154405 -3.510165 3.479214 112 6 0 -5.886508 -0.463305 1.211600 113 1 0 -6.126558 -1.152316 2.032344 114 1 0 -5.618133 -1.055509 0.330798 115 1 0 -6.788782 0.120688 0.983240 116 6 0 -5.067891 1.248733 2.906268 117 1 0 -4.225650 1.884789 3.208692 118 1 0 -5.292681 0.549721 3.724072 119 1 0 -5.945588 1.890980 2.755836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755191 0.0413450 0.0367708 Leave Link 202 at Sat Oct 7 02:50:05 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10956.3959002220 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3279220714 Hartrees. Nuclear repulsion after empirical dispersion term = 10956.0679781507 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 02:50:05 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7424 NBFDU= 7424 S*AI*S= 14.8531537563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1571 1580 1580 1588 1591 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 02:57:28 2017, MaxMem= 2147483648 cpu: 3535.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 02:57:29 2017, MaxMem= 2147483648 cpu: 5.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004518 0.001080 0.005913 Ang= 0.86 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26214404430 Leave Link 401 at Sat Oct 7 02:58:15 2017, MaxMem= 2147483648 cpu: 364.2 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.17490917589 DIIS: error= 2.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.17490917589 IErMin= 1 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.429 Goal= None Shift= 0.000 Gap= 0.442 Goal= None Shift= 0.000 GapD= 0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.69D-04 MaxDP=9.57D-03 OVMax= 2.70D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.69D-04 CP: 1.00D+00 E= -8421.22073952739 Delta-E= -0.045830351501 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22073952739 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.874D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.871D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=7.03D-03 DE=-4.58D-02 OVMax= 1.80D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.07D-05 CP: 1.00D+00 9.69D-01 E= -8421.21918536048 Delta-E= 0.001554166913 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22073952739 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.195D-02 0.712D+00 0.290D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.533D-03 0.773D+00 0.227D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=5.97D-03 DE= 1.55D-03 OVMax= 1.35D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.99D-06 CP: 1.00D+00 9.85D-01 4.80D-01 E= -8421.22100753102 Delta-E= -0.001822170547 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22100753102 IErMin= 4 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.172D-02 0.397D+00 0.821D-01 0.523D+00 Coeff-En: 0.000D+00 0.182D+00 0.000D+00 0.818D+00 Coeff: -0.172D-02 0.397D+00 0.820D-01 0.523D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.24D-03 DE=-1.82D-03 OVMax= 7.04D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 9.90D-01 3.73D-01 6.08D-01 E= -8421.22105805940 Delta-E= -0.000050528382 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22105805940 IErMin= 5 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 2.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.215D+00 0.272D-01 0.396D+00 0.363D+00 Coeff: -0.101D-02 0.215D+00 0.272D-01 0.396D+00 0.363D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=1.73D-03 DE=-5.05D-05 OVMax= 9.00D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 9.92D-01 3.53D-01 7.76D-01 1.39D-01 E= -8421.22106634621 Delta-E= -0.000008286810 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22106634621 IErMin= 6 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 5.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.972D-01 0.378D-02 0.235D+00 0.348D+00 0.316D+00 Coeff: -0.486D-03 0.972D-01 0.378D-02 0.235D+00 0.348D+00 0.316D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=9.47D-04 DE=-8.29D-06 OVMax= 4.76D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22244346330 Delta-E= -0.001377117082 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22244346330 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=9.47D-04 DE=-1.38D-03 OVMax= 4.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 E= -8421.22244642441 Delta-E= -0.000002961115 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22244642441 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D+00 0.628D+00 Coeff: 0.372D+00 0.628D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=2.42D-03 DE=-2.96D-06 OVMax= 1.21D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 7.68D-06 CP: 1.00D+00 9.99D-01 E= -8421.22241425855 Delta-E= 0.000032165863 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22244642441 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 2.49D-05 IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-01 Coeff-Com: 0.361D-01 0.666D+00 0.298D+00 Coeff-En: 0.000D+00 0.741D+00 0.259D+00 Coeff: 0.175D-01 0.705D+00 0.278D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.74D-03 DE= 3.22D-05 OVMax= 8.89D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.03D+00 3.32D-01 E= -8421.22245271494 Delta-E= -0.000038456394 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22245271494 IErMin= 4 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.493D+00 0.196D+00 0.315D+00 Coeff: -0.344D-02 0.493D+00 0.196D+00 0.315D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=1.01D-04 DE=-3.85D-05 OVMax= 3.52D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.00D-07 CP: 1.00D+00 1.04D+00 3.23D-01 7.02D-01 E= -8421.22245438449 Delta-E= -0.000001669545 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22245438449 IErMin= 5 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 6.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.263D+00 0.102D+00 0.213D+00 0.426D+00 Coeff: -0.531D-02 0.263D+00 0.102D+00 0.213D+00 0.426D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.91D-05 DE=-1.67D-06 OVMax= 1.02D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.04D+00 3.22D-01 7.32D-01 8.32D-01 E= -8421.22245445553 Delta-E= -0.000000071039 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22245445553 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.940D-01 0.354D-01 0.939D-01 0.314D+00 0.466D+00 Coeff: -0.324D-02 0.940D-01 0.354D-01 0.939D-01 0.314D+00 0.466D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.19D-05 DE=-7.10D-08 OVMax= 4.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.04D+00 3.23D-01 7.32D-01 8.85D-01 CP: 8.49D-01 E= -8421.22245447060 Delta-E= -0.000000015076 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22245447060 IErMin= 7 ErrMin= 6.40D-07 ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-03 0.851D-02 0.216D-02 0.192D-01 0.122D+00 0.297D+00 Coeff-Com: 0.552D+00 Coeff: -0.864D-03 0.851D-02 0.216D-02 0.192D-01 0.122D+00 0.297D+00 Coeff: 0.552D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.69D-05 DE=-1.51D-08 OVMax= 2.76D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.00D+00 1.04D+00 3.23D-01 7.43D-01 8.98D-01 CP: 9.70D-01 8.99D-01 E= -8421.22245447127 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22245447127 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 6.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03-0.570D-02-0.260D-02 0.446D-03 0.372D-01 0.126D+00 Coeff-Com: 0.357D+00 0.488D+00 Coeff: -0.232D-03-0.570D-02-0.260D-02 0.446D-03 0.372D-01 0.126D+00 Coeff: 0.357D+00 0.488D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=7.61D-06 DE=-6.73D-10 OVMax= 9.20D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.04D+00 3.23D-01 7.48D-01 9.09D-01 CP: 9.54D-01 9.56D-01 8.71D-01 E= -8421.22245447132 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22245447132 IErMin= 9 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.627D-02-0.236D-02-0.376D-02 0.384D-02 0.353D-01 Coeff-Com: 0.151D+00 0.347D+00 0.475D+00 Coeff: 0.135D-04-0.627D-02-0.236D-02-0.376D-02 0.384D-02 0.353D-01 Coeff: 0.151D+00 0.347D+00 0.475D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=2.53D-06 DE=-4.37D-11 OVMax= 2.89D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 1.00D+00 1.04D+00 3.23D-01 7.49D-01 9.11D-01 CP: 9.66D-01 9.54D-01 9.70D-01 8.37D-01 E= -8421.22245447165 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22245447165 IErMin=10 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.302D-02-0.920D-03-0.303D-02-0.751D-02-0.917D-02 Coeff-Com: 0.140D-01 0.129D+00 0.381D+00 0.500D+00 Coeff: 0.661D-04-0.302D-02-0.920D-03-0.303D-02-0.751D-02-0.917D-02 Coeff: 0.140D-01 0.129D+00 0.381D+00 0.500D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.37D-06 DE=-3.35D-10 OVMax= 2.16D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.69D-09 CP: 1.00D+00 1.04D+00 3.23D-01 7.50D-01 9.12D-01 CP: 9.71D-01 9.61D-01 9.95D-01 9.43D-01 9.08D-01 E= -8421.22245447157 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22245447165 IErMin=11 ErrMin= 5.52D-08 ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 9.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04-0.471D-03 0.693D-05-0.129D-02-0.702D-02-0.180D-01 Coeff-Com: -0.333D-01-0.103D-01 0.140D+00 0.382D+00 0.548D+00 Coeff: 0.511D-04-0.471D-03 0.693D-05-0.129D-02-0.702D-02-0.180D-01 Coeff: -0.333D-01-0.103D-01 0.140D+00 0.382D+00 0.548D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=4.64D-07 DE= 8.73D-11 OVMax= 1.36D-06 SCF Done: E(UB97D) = -8421.22245447 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403738722994D+03 PE=-4.191919500506D+04 EE= 1.413816584944D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 03:15:50 2017, MaxMem= 2147483648 cpu: 8382.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 03:15:52 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 03:15:52 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 03:17:47 2017, MaxMem= 2147483648 cpu: 919.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.34405859D-02 9.14034003D-02-1.43884636D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000688455 -0.000473738 -0.001588016 2 33 -0.000929706 0.000668450 -0.000419058 3 32 -0.000962681 -0.000216327 0.000255641 4 6 0.000217837 0.000353211 -0.000053125 5 6 0.000584626 -0.000276541 -0.000842834 6 6 0.000344934 0.000040381 0.000309759 7 1 0.000292926 0.000500890 -0.000051276 8 6 -0.000051674 -0.000052726 0.000142371 9 1 0.000046570 0.000085011 -0.000023017 10 6 -0.000149568 0.000003524 0.000566713 11 1 -0.000017614 -0.000529848 0.000464870 12 6 0.001310450 -0.000579329 -0.000193859 13 6 0.000020108 -0.000399437 0.000334208 14 1 0.000373554 -0.000508358 -0.000180200 15 6 -0.000369993 -0.000126166 -0.000116407 16 1 -0.000462163 -0.000221768 -0.000049381 17 1 0.000136008 -0.000112525 0.000100512 18 1 0.000084059 -0.000032316 0.000069205 19 6 0.000218637 -0.000226967 0.000275543 20 1 0.000387078 -0.000441500 0.000281332 21 1 -0.000008883 0.000108900 -0.000053075 22 1 0.000110390 -0.000029848 -0.000047105 23 6 -0.001028774 0.000157325 0.000189079 24 1 -0.001062089 0.000484039 0.000254367 25 6 0.000105511 -0.000112745 -0.000709158 26 1 -0.000125520 0.000430598 -0.000243490 27 1 0.000134748 -0.000032764 0.000028638 28 1 0.000055147 -0.000123300 0.000225775 29 6 0.000185858 -0.000232410 0.000071906 30 1 -0.000302280 0.000270588 0.000254318 31 1 -0.000070909 0.000039673 0.000063585 32 1 0.000040198 -0.000022419 -0.000158425 33 6 0.000043021 -0.000964493 0.000413870 34 6 0.001748659 0.000173371 0.000288501 35 6 -0.000296735 0.000494915 -0.000014854 36 1 -0.000502094 0.000034092 -0.000318394 37 6 0.000032570 -0.000246911 -0.000221539 38 1 -0.000147476 0.000153257 0.000024136 39 6 0.000686833 -0.000121325 -0.000377887 40 1 0.000114648 -0.000018019 0.000181873 41 6 -0.000192617 0.001632910 0.000188740 42 6 -0.001182978 -0.000257283 0.000617789 43 1 0.000273891 0.001158557 -0.000372176 44 6 0.000396310 0.000472948 -0.000029819 45 1 0.000422207 -0.000452967 0.000001879 46 1 -0.000077046 -0.000030747 0.000089442 47 1 -0.000136909 0.000066478 -0.000011083 48 6 -0.000023462 0.000128439 0.000123074 49 1 0.000368163 -0.000144064 0.000058220 50 1 0.000023461 -0.000028927 -0.000058576 51 1 0.000052932 -0.000040760 -0.000145268 52 6 0.000119376 -0.000435879 0.000000876 53 1 0.000316960 0.000063864 -0.000198793 54 6 0.000173579 0.000280566 0.000452842 55 1 -0.000018026 -0.000191153 0.000025281 56 1 -0.000124829 -0.000022149 -0.000028801 57 1 0.000300772 0.000111967 -0.000667933 58 6 0.000148976 0.000386091 -0.000015720 59 1 0.000022872 -0.000161689 0.000311177 60 1 0.000029893 -0.000033932 -0.000081263 61 1 -0.000011084 -0.000082367 -0.000141689 62 6 -0.001346464 -0.001310657 0.001001934 63 6 -0.000804169 -0.000224811 0.000007089 64 6 0.000316492 0.000455549 -0.000494345 65 1 -0.000286419 -0.000285978 -0.000299420 66 6 -0.000261639 -0.000162802 -0.000052858 67 1 0.000024397 -0.000093192 0.000096473 68 6 -0.000246563 -0.000123421 -0.000029141 69 1 0.000068870 -0.000054584 0.000045390 70 6 0.000334546 0.001002571 0.000436195 71 6 0.000969796 -0.000105820 -0.000022647 72 1 -0.000001491 -0.000022802 -0.000419005 73 6 0.000288789 0.000518132 0.000729658 74 1 0.000383980 -0.000063313 0.000001787 75 1 -0.000676734 -0.000426381 -0.000123528 76 1 0.000025612 0.000319071 0.000135004 77 6 0.000124339 -0.000460482 0.000868763 78 1 0.000245303 0.001328566 0.000443085 79 1 -0.000543079 -0.000042125 -0.000371978 80 1 -0.000261562 0.000229872 -0.000458182 81 6 0.000297402 0.000479265 -0.000054155 82 1 0.000813065 -0.000775291 0.000665757 83 6 0.000691475 0.000700056 0.000833964 84 6 -0.000739695 0.000488465 0.000208263 85 6 -0.000128963 -0.000343331 -0.000219928 86 1 0.000204443 0.000012295 -0.000021185 87 6 -0.000084274 0.000254367 0.000384725 88 1 -0.000122085 -0.000088830 -0.000059690 89 6 -0.000029018 0.000119645 -0.000155312 90 1 0.000258380 0.000152971 -0.000442370 91 6 -0.000929758 0.000097645 -0.000882486 92 6 0.000194905 -0.000676544 0.000167211 93 1 -0.000202950 -0.000034937 -0.000482476 94 6 -0.000437948 -0.000125204 -0.000054348 95 1 -0.000071138 -0.000069896 0.000006017 96 1 -0.000117778 0.000120946 -0.000102003 97 1 0.000179799 0.000010715 0.000357864 98 6 0.000197364 0.000148025 -0.000215238 99 1 0.000157147 0.000044200 -0.000083337 100 1 0.000028779 -0.000077187 -0.000013583 101 1 0.000151038 0.000285250 -0.000216868 102 6 0.000571779 0.000019578 0.000281150 103 1 0.000303592 -0.000377955 -0.000002879 104 6 -0.000401549 -0.000085153 -0.000035035 105 1 0.000132293 -0.000116042 0.000026594 106 1 -0.000137182 0.000113406 -0.000063188 107 1 -0.000064780 -0.000131372 0.000035629 108 6 -0.000324643 -0.000223172 -0.000202831 109 1 -0.000163181 0.000034114 -0.000271133 110 1 -0.000246995 0.000003940 -0.000327582 111 1 0.000072132 0.000200589 0.000467240 112 6 0.000140736 -0.000611992 -0.000125010 113 1 0.000045133 -0.000113100 -0.000060991 114 1 0.000162245 0.000040425 0.000038107 115 1 -0.000064500 -0.000072815 -0.000020846 116 6 0.000182111 -0.000023171 -0.000018011 117 1 0.000060089 0.000001198 0.000017376 118 1 -0.000029436 -0.000034862 -0.000065552 119 1 0.000117761 -0.000139977 -0.000041434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748659 RMS 0.000394833 Leave Link 716 at Sat Oct 7 03:17:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009965547 RMS 0.001036056 Search for a local minimum. Step number 23 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10361D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 DE= -1.88D-04 DEPred=-9.13D-04 R= 2.06D-01 Trust test= 2.06D-01 RLast= 4.92D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00235 0.00237 0.00239 0.00242 Eigenvalues --- 0.00248 0.00263 0.00371 0.00378 0.00393 Eigenvalues --- 0.00411 0.00430 0.00442 0.00699 0.00784 Eigenvalues --- 0.01003 0.01058 0.01146 0.01231 0.01238 Eigenvalues --- 0.01268 0.01279 0.01307 0.01352 0.01416 Eigenvalues --- 0.01470 0.01567 0.01768 0.01862 0.01905 Eigenvalues --- 0.01938 0.01997 0.02025 0.02103 0.02112 Eigenvalues --- 0.02114 0.02119 0.02123 0.02129 0.02135 Eigenvalues --- 0.02142 0.02153 0.02155 0.02161 0.02163 Eigenvalues --- 0.02183 0.02195 0.02198 0.02206 0.02231 Eigenvalues --- 0.02948 0.03452 0.03593 0.03623 0.03636 Eigenvalues --- 0.03649 0.03673 0.03784 0.03810 0.03988 Eigenvalues --- 0.04655 0.04773 0.04827 0.04831 0.04861 Eigenvalues --- 0.04877 0.04908 0.04919 0.04930 0.05217 Eigenvalues --- 0.05290 0.05303 0.05371 0.05382 0.05384 Eigenvalues --- 0.05401 0.05413 0.05423 0.05437 0.05455 Eigenvalues --- 0.05455 0.05460 0.05472 0.05477 0.05481 Eigenvalues --- 0.05492 0.05501 0.05511 0.05520 0.05523 Eigenvalues --- 0.05529 0.05534 0.05536 0.05538 0.05555 Eigenvalues --- 0.05557 0.05572 0.05576 0.05580 0.05584 Eigenvalues --- 0.05589 0.05589 0.05596 0.05605 0.05618 Eigenvalues --- 0.05623 0.05641 0.05663 0.05855 0.06275 Eigenvalues --- 0.07382 0.07567 0.08388 0.08948 0.09875 Eigenvalues --- 0.11888 0.12927 0.13320 0.14075 0.14785 Eigenvalues --- 0.15183 0.15649 0.15830 0.15931 0.15969 Eigenvalues --- 0.15991 0.15993 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16009 0.16011 0.16018 0.16021 0.16034 Eigenvalues --- 0.16053 0.16079 0.16089 0.16095 0.16161 Eigenvalues --- 0.16425 0.16674 0.16883 0.16945 0.16974 Eigenvalues --- 0.16998 0.17182 0.17571 0.17836 0.17981 Eigenvalues --- 0.18244 0.18327 0.18390 0.18474 0.18677 Eigenvalues --- 0.18909 0.19537 0.20675 0.22035 0.22081 Eigenvalues --- 0.22123 0.22143 0.23139 0.23424 0.23453 Eigenvalues --- 0.23480 0.23930 0.24365 0.24618 0.24839 Eigenvalues --- 0.24876 0.24914 0.24916 0.24990 0.25385 Eigenvalues --- 0.26306 0.27842 0.27997 0.28091 0.28124 Eigenvalues --- 0.28232 0.28279 0.28315 0.28326 0.28332 Eigenvalues --- 0.28369 0.28393 0.28435 0.28460 0.28505 Eigenvalues --- 0.28524 0.28564 0.28625 0.28726 0.29166 Eigenvalues --- 0.29398 0.29440 0.29546 0.29591 0.29983 Eigenvalues --- 0.30200 0.30627 0.31897 0.33456 0.33737 Eigenvalues --- 0.33761 0.33782 0.33786 0.33789 0.33793 Eigenvalues --- 0.33799 0.33804 0.33806 0.33809 0.33811 Eigenvalues --- 0.33814 0.33827 0.33833 0.33840 0.33846 Eigenvalues --- 0.33852 0.33856 0.33870 0.33876 0.33883 Eigenvalues --- 0.33887 0.33892 0.33894 0.33898 0.33903 Eigenvalues --- 0.33917 0.33924 0.33926 0.33929 0.33932 Eigenvalues --- 0.33941 0.33952 0.33971 0.34011 0.34020 Eigenvalues --- 0.34029 0.34040 0.34045 0.34077 0.34086 Eigenvalues --- 0.34092 0.34130 0.34155 0.34173 0.34202 Eigenvalues --- 0.34253 0.34297 0.34371 0.34396 0.34428 Eigenvalues --- 0.34649 0.34797 0.34833 0.34897 0.34915 Eigenvalues --- 0.34919 0.34921 0.34922 0.34941 0.34993 Eigenvalues --- 0.35004 0.35024 0.35070 0.35125 0.35143 Eigenvalues --- 0.35524 0.35823 0.37712 0.38262 0.39388 Eigenvalues --- 0.39545 0.40034 0.40604 0.40815 0.42617 Eigenvalues --- 0.42945 0.43061 0.43201 0.45113 0.45165 Eigenvalues --- 0.45223 0.45288 0.45342 0.45493 0.45552 Eigenvalues --- 0.45597 0.46618 0.46779 0.46800 0.46995 Eigenvalues --- 0.53730 0.59130 0.72425 0.84708 1.17639 Eigenvalues --- 2.56701 RFO step: Lambda=-1.36226726D-03 EMin= 1.54307182D-03 Quartic linear search produced a step of -0.42406. Iteration 1 RMS(Cart)= 0.10998834 RMS(Int)= 0.00149412 Iteration 2 RMS(Cart)= 0.00385808 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00001942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001942 ITry= 1 IFail=0 DXMaxC= 6.77D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80566 -0.00247 -0.00935 -0.00563 -0.01498 4.79068 R2 3.80020 -0.00164 -0.00378 -0.00318 -0.00695 3.79324 R3 3.81023 -0.00190 -0.00494 -0.01527 -0.02022 3.79001 R4 4.72691 -0.00122 -0.00513 0.00294 -0.00219 4.72472 R5 3.79613 0.00013 0.00170 -0.00344 -0.00174 3.79439 R6 3.79427 0.00016 -0.00459 0.00155 -0.00304 3.79123 R7 2.68078 -0.00223 0.00020 -0.00066 -0.00047 2.68032 R8 2.69089 0.00086 0.00040 -0.00232 -0.00192 2.68897 R9 2.65293 -0.00081 -0.00040 0.00038 -0.00001 2.65292 R10 2.88596 -0.00103 -0.00110 -0.00093 -0.00202 2.88394 R11 2.05552 0.00039 0.00031 0.00014 0.00045 2.05597 R12 2.62817 0.00030 -0.00015 0.00067 0.00053 2.62869 R13 2.05786 -0.00002 -0.00003 0.00007 0.00005 2.05791 R14 2.63145 0.00052 0.00039 -0.00007 0.00032 2.63177 R15 2.05432 0.00043 -0.00010 0.00052 0.00041 2.05474 R16 2.64806 -0.00007 0.00017 -0.00062 -0.00044 2.64762 R17 2.88755 -0.00077 -0.00025 0.00055 0.00031 2.88785 R18 2.07147 0.00032 -0.00007 -0.00035 -0.00042 2.07105 R19 2.91434 -0.00036 -0.00136 0.00277 0.00141 2.91575 R20 2.91389 -0.00021 0.00009 -0.00067 -0.00058 2.91331 R21 2.07450 0.00030 0.00026 -0.00008 0.00018 2.07468 R22 2.07552 0.00003 0.00013 0.00000 0.00013 2.07565 R23 2.07381 0.00004 -0.00005 0.00065 0.00060 2.07441 R24 2.07408 0.00045 0.00032 0.00063 0.00095 2.07503 R25 2.07557 0.00007 0.00033 -0.00034 -0.00001 2.07556 R26 2.07680 -0.00007 0.00007 -0.00046 -0.00040 2.07641 R27 2.06285 -0.00117 -0.00013 -0.00056 -0.00069 2.06216 R28 2.90824 -0.00013 -0.00001 0.00063 0.00062 2.90887 R29 2.91693 0.00025 0.00029 -0.00009 0.00021 2.91714 R30 2.07516 0.00019 0.00022 -0.00044 -0.00021 2.07494 R31 2.07438 0.00007 -0.00006 0.00022 0.00016 2.07455 R32 2.07315 -0.00016 0.00034 -0.00120 -0.00087 2.07228 R33 2.07442 0.00004 -0.00001 0.00045 0.00045 2.07487 R34 2.07701 0.00001 0.00006 0.00004 0.00010 2.07712 R35 2.07629 -0.00005 0.00010 -0.00031 -0.00022 2.07607 R36 2.68381 -0.00172 0.00135 -0.01203 -0.01069 2.67311 R37 2.68751 -0.00089 0.00019 -0.00844 -0.00826 2.67925 R38 2.65140 -0.00068 0.00047 -0.00289 -0.00243 2.64897 R39 2.88223 0.00023 0.00070 -0.00138 -0.00068 2.88156 R40 2.05671 0.00044 0.00001 0.00142 0.00143 2.05814 R41 2.63182 0.00030 0.00014 0.00040 0.00055 2.63236 R42 2.05826 -0.00015 0.00008 -0.00076 -0.00069 2.05757 R43 2.63114 0.00077 -0.00021 0.00207 0.00187 2.63301 R44 2.05544 0.00018 -0.00023 0.00114 0.00091 2.05636 R45 2.64623 0.00048 0.00050 0.00092 0.00142 2.64765 R46 2.88945 0.00009 -0.00078 0.00132 0.00054 2.88998 R47 2.05863 0.00104 0.00049 0.00082 0.00131 2.05994 R48 2.91291 -0.00060 -0.00038 -0.00191 -0.00229 2.91062 R49 2.91319 0.00028 0.00059 -0.00056 0.00003 2.91322 R50 2.07511 0.00038 0.00006 0.00108 0.00114 2.07625 R51 2.07588 -0.00006 0.00004 -0.00040 -0.00036 2.07552 R52 2.06875 0.00009 0.00090 -0.00209 -0.00119 2.06756 R53 2.07353 0.00032 -0.00035 0.00180 0.00145 2.07498 R54 2.07685 0.00002 -0.00006 0.00028 0.00022 2.07707 R55 2.07565 0.00008 0.00005 0.00044 0.00049 2.07614 R56 2.07492 0.00015 -0.00032 0.00203 0.00171 2.07663 R57 2.91079 0.00017 0.00019 0.00125 0.00144 2.91222 R58 2.91278 -0.00007 -0.00072 0.00218 0.00145 2.91423 R59 2.07480 0.00019 0.00017 0.00008 0.00025 2.07505 R60 2.07590 -0.00008 -0.00032 0.00025 -0.00007 2.07583 R61 2.07078 0.00071 -0.00059 0.00372 0.00313 2.07390 R62 2.07162 -0.00016 0.00055 -0.00036 0.00020 2.07182 R63 2.07700 -0.00007 -0.00008 -0.00006 -0.00014 2.07686 R64 2.07651 0.00006 0.00019 -0.00017 0.00003 2.07654 R65 2.67715 -0.00102 0.00129 0.00006 0.00136 2.67851 R66 2.68284 0.00242 0.00051 0.00181 0.00234 2.68518 R67 2.65180 -0.00074 -0.00004 -0.00051 -0.00055 2.65125 R68 2.88690 -0.00120 -0.00003 -0.00518 -0.00521 2.88168 R69 2.05553 0.00043 -0.00009 0.00132 0.00122 2.05675 R70 2.63128 -0.00077 -0.00007 -0.00144 -0.00153 2.62975 R71 2.05768 0.00004 0.00001 0.00010 0.00011 2.05779 R72 2.63148 0.00026 -0.00074 0.00072 -0.00003 2.63145 R73 2.05714 0.00007 -0.00009 0.00028 0.00019 2.05732 R74 2.64791 0.00072 0.00016 0.00034 0.00050 2.64841 R75 2.88871 -0.00041 -0.00083 0.00116 0.00033 2.88905 R76 2.07007 -0.00018 0.00065 -0.00234 -0.00169 2.06838 R77 2.91559 -0.00019 -0.00122 0.00167 0.00045 2.91604 R78 2.91288 -0.00031 -0.00080 0.00113 0.00033 2.91322 R79 2.07511 0.00029 0.00005 0.00037 0.00042 2.07553 R80 2.07001 0.00077 -0.00026 0.00282 0.00257 2.07257 R81 2.07199 0.00007 -0.00025 0.00138 0.00113 2.07312 R82 2.06982 0.00120 0.00038 0.00240 0.00278 2.07260 R83 2.07208 0.00061 -0.00009 0.00161 0.00153 2.07360 R84 2.07630 -0.00011 0.00022 -0.00074 -0.00051 2.07579 R85 2.06614 -0.00095 -0.00134 0.00207 0.00074 2.06688 R86 2.90825 -0.00033 0.00026 -0.00127 -0.00100 2.90724 R87 2.91545 0.00008 0.00020 -0.00006 0.00014 2.91559 R88 2.67744 0.00011 -0.00028 -0.00138 -0.00165 2.67578 R89 2.67859 -0.00115 0.00034 -0.00629 -0.00594 2.67265 R90 2.65154 -0.00014 0.00049 -0.00220 -0.00171 2.64983 R91 2.88010 0.00073 -0.00030 0.00221 0.00191 2.88201 R92 2.05715 0.00011 -0.00002 0.00071 0.00069 2.05783 R93 2.63078 0.00026 0.00001 0.00067 0.00067 2.63145 R94 2.05830 -0.00012 0.00009 -0.00070 -0.00061 2.05769 R95 2.63141 -0.00016 0.00038 -0.00119 -0.00081 2.63060 R96 2.05758 -0.00020 0.00009 -0.00060 -0.00051 2.05707 R97 2.64861 0.00038 0.00019 0.00092 0.00112 2.64973 R98 2.88620 0.00008 0.00013 -0.00027 -0.00014 2.88606 R99 2.06117 -0.00002 -0.00026 -0.00023 -0.00049 2.06067 R100 2.91155 -0.00045 -0.00095 0.00052 -0.00043 2.91112 R101 2.91262 0.00028 0.00110 -0.00187 -0.00077 2.91185 R102 2.07593 -0.00010 0.00001 0.00014 0.00015 2.07608 R103 2.07560 0.00000 0.00001 -0.00010 -0.00009 2.07551 R104 2.07009 0.00035 0.00099 -0.00246 -0.00147 2.06862 R105 2.07757 -0.00016 0.00050 -0.00143 -0.00094 2.07664 R106 2.07642 0.00006 0.00005 0.00016 0.00021 2.07662 R107 2.07448 0.00038 0.00025 0.00068 0.00093 2.07542 R108 2.07494 0.00025 -0.00005 0.00124 0.00119 2.07613 R109 2.91288 0.00024 -0.00013 0.00150 0.00137 2.91425 R110 2.91554 -0.00066 -0.00070 -0.00024 -0.00094 2.91460 R111 2.07641 -0.00008 -0.00027 0.00044 0.00017 2.07658 R112 2.07651 0.00000 -0.00019 0.00017 -0.00002 2.07648 R113 2.07440 0.00004 -0.00032 0.00141 0.00108 2.07548 R114 2.07239 -0.00014 0.00020 -0.00044 -0.00023 2.07215 R115 2.07631 -0.00017 0.00017 -0.00073 -0.00057 2.07574 R116 2.07428 0.00020 0.00067 -0.00069 -0.00002 2.07425 R117 2.07524 -0.00012 0.00007 -0.00022 -0.00016 2.07508 R118 2.06883 -0.00006 0.00039 -0.00115 -0.00076 2.06808 R119 2.07637 -0.00003 -0.00026 0.00045 0.00019 2.07657 R120 2.07474 -0.00004 0.00011 -0.00042 -0.00031 2.07444 R121 2.07694 -0.00007 0.00000 -0.00024 -0.00024 2.07670 R122 2.07480 0.00017 0.00018 0.00000 0.00018 2.07497 A1 2.00186 -0.00250 0.00227 0.00459 0.00692 2.00878 A2 1.58791 -0.00348 0.00904 -0.02496 -0.01589 1.57202 A3 1.77645 0.00307 0.00103 0.00569 0.00678 1.78323 A4 2.05749 -0.00525 -0.00096 0.00413 0.00321 2.06070 A5 1.67578 -0.00150 -0.00044 -0.00619 -0.00664 1.66913 A6 1.71342 0.00509 0.01014 0.00049 0.01063 1.72404 A7 1.65449 -0.00418 -0.00514 -0.00116 -0.00629 1.64819 A8 2.12899 -0.00679 -0.00443 0.01289 0.00845 2.13744 A9 2.06228 0.00648 0.00449 -0.01443 -0.00996 2.05231 A10 2.08947 0.00035 0.00004 0.00241 0.00240 2.09186 A11 2.07483 0.00099 0.00076 -0.00274 -0.00200 2.07283 A12 2.16280 -0.00248 0.00077 0.00150 0.00229 2.16509 A13 2.04518 0.00148 -0.00144 0.00113 -0.00030 2.04488 A14 2.07841 -0.00009 -0.00064 -0.00056 -0.00120 2.07722 A15 2.11931 -0.00061 -0.00052 0.00161 0.00108 2.12039 A16 2.08545 0.00070 0.00115 -0.00106 0.00010 2.08554 A17 2.10155 -0.00006 0.00003 -0.00080 -0.00077 2.10079 A18 2.08265 -0.00007 0.00007 0.00036 0.00042 2.08307 A19 2.09865 0.00013 -0.00013 0.00059 0.00046 2.09911 A20 2.08001 0.00047 -0.00037 0.00226 0.00189 2.08191 A21 2.12039 0.00020 0.00052 -0.00190 -0.00139 2.11900 A22 2.08276 -0.00067 -0.00015 -0.00035 -0.00049 2.08227 A23 2.07350 -0.00084 -0.00068 0.00166 0.00097 2.07447 A24 2.14342 0.00427 -0.00107 0.00004 -0.00101 2.14240 A25 2.06260 -0.00346 0.00121 -0.00080 0.00043 2.06304 A26 1.90114 0.00027 0.00087 -0.00142 -0.00056 1.90059 A27 1.96923 -0.00101 -0.00206 0.00370 0.00164 1.97087 A28 1.93210 0.00023 -0.00007 -0.00029 -0.00037 1.93173 A29 1.84413 0.00045 0.00177 -0.00316 -0.00139 1.84274 A30 1.88171 -0.00085 -0.00183 -0.00188 -0.00370 1.87801 A31 1.93124 0.00090 0.00137 0.00259 0.00396 1.93520 A32 1.94983 -0.00032 -0.00016 0.00032 0.00016 1.94999 A33 1.91161 -0.00009 0.00036 -0.00044 -0.00008 1.91153 A34 1.93705 -0.00004 -0.00093 0.00128 0.00035 1.93740 A35 1.87866 0.00034 0.00060 0.00081 0.00140 1.88007 A36 1.88822 0.00011 -0.00017 0.00013 -0.00004 1.88818 A37 1.89679 0.00002 0.00035 -0.00218 -0.00183 1.89497 A38 1.94240 -0.00050 -0.00128 0.00056 -0.00073 1.94167 A39 1.92926 0.00003 0.00051 -0.00047 0.00004 1.92930 A40 1.92075 0.00027 0.00107 -0.00078 0.00029 1.92104 A41 1.89067 0.00010 -0.00071 0.00047 -0.00024 1.89042 A42 1.88389 0.00021 -0.00019 0.00153 0.00134 1.88523 A43 1.89555 -0.00010 0.00060 -0.00128 -0.00068 1.89487 A44 1.90132 0.00031 0.00108 -0.00492 -0.00384 1.89747 A45 2.00146 -0.00075 0.00037 0.00353 0.00390 2.00536 A46 1.90086 0.00021 0.00015 -0.00079 -0.00065 1.90021 A47 1.84484 0.00006 -0.00086 0.00183 0.00097 1.84581 A48 1.87485 -0.00006 -0.00132 -0.00023 -0.00155 1.87330 A49 1.93566 0.00027 0.00045 0.00029 0.00074 1.93640 A50 1.95738 -0.00046 0.00036 -0.00303 -0.00268 1.95470 A51 1.90606 -0.00005 -0.00009 -0.00091 -0.00100 1.90506 A52 1.93692 0.00019 -0.00043 0.00453 0.00411 1.94103 A53 1.87466 0.00033 0.00039 0.00010 0.00049 1.87516 A54 1.89552 0.00008 -0.00012 -0.00007 -0.00019 1.89533 A55 1.89117 -0.00009 -0.00010 -0.00070 -0.00080 1.89037 A56 1.92929 0.00062 -0.00084 0.00423 0.00339 1.93268 A57 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-0.03461 0.02981 -0.00481 -2.19612 D179 1.94253 -0.00151 -0.03356 0.01346 -0.02010 1.92243 D180 2.99106 0.00003 -0.02873 0.02938 0.00065 2.99171 D181 0.94009 0.00051 -0.03024 0.03734 0.00710 0.94719 D182 -1.20925 -0.00114 -0.02919 0.02099 -0.00819 -1.21744 D183 -3.12130 -0.00014 -0.00244 -0.00210 -0.00454 -3.12584 D184 0.05357 -0.00011 -0.00078 -0.00978 -0.01055 0.04302 D185 0.02244 -0.00003 -0.00241 0.00206 -0.00036 0.02208 D186 -3.08588 0.00000 -0.00075 -0.00563 -0.00636 -3.09224 D187 3.07604 -0.00003 -0.00431 0.01616 0.01182 3.08787 D188 -0.04535 0.00003 -0.00191 0.00557 0.00365 -0.04170 D189 -0.03224 0.00000 -0.00265 0.00848 0.00581 -0.02642 D190 3.12956 0.00006 -0.00025 -0.00211 -0.00236 3.12720 D191 -0.04630 0.00001 0.00278 0.00418 0.00695 -0.03934 D192 3.03479 -0.00008 -0.00286 0.02146 0.01854 3.05334 D193 3.11528 0.00007 0.00516 -0.00630 -0.00113 3.11415 D194 -0.08681 -0.00002 -0.00048 0.01099 0.01046 -0.07635 D195 -0.04237 0.00015 -0.00208 0.03418 0.03211 -0.01026 D196 -2.11460 -0.00041 -0.00089 0.02630 0.02541 -2.08919 D197 1.98438 0.00001 -0.00051 0.03212 0.03161 2.01599 D198 -3.12026 0.00052 0.00392 0.01620 0.02012 -3.10015 D199 1.09069 -0.00003 0.00511 0.00832 0.01342 1.10411 D200 -1.09352 0.00039 0.00549 0.01414 0.01962 -1.07389 D201 -1.19503 0.00007 0.00142 0.00748 0.00890 -1.18613 D202 2.99932 -0.00017 0.00073 0.00635 0.00708 3.00640 D203 0.91590 -0.00017 0.00177 0.00409 0.00587 0.92176 D204 3.01137 0.00018 -0.00171 0.01565 0.01394 3.02532 D205 0.92254 -0.00006 -0.00239 0.01452 0.01212 0.93466 D206 -1.16089 -0.00005 -0.00135 0.01226 0.01091 -1.14998 D207 0.97252 0.00039 -0.00261 0.02135 0.01874 0.99126 D208 -1.11631 0.00016 -0.00330 0.02022 0.01691 -1.09939 D209 3.08345 0.00016 -0.00226 0.01796 0.01570 3.09915 D210 -1.09689 0.00014 0.01535 -0.01025 0.00512 -1.09177 D211 3.08544 0.00040 0.01490 -0.00648 0.00844 3.09388 D212 1.00363 0.00000 0.01327 -0.00855 0.00472 1.00835 D213 0.99347 -0.00019 0.01534 -0.01469 0.00066 0.99413 D214 -1.10738 0.00006 0.01489 -0.01092 0.00398 -1.10340 D215 3.09399 -0.00034 0.01326 -0.01300 0.00026 3.09426 D216 3.01281 0.00015 0.01483 -0.01538 -0.00057 3.01225 D217 0.91196 0.00041 0.01439 -0.01161 0.00276 0.91472 D218 -1.16986 0.00001 0.01275 -0.01368 -0.00096 -1.17081 D219 3.11183 0.00042 -0.00723 0.02029 0.01306 3.12489 D220 1.01873 0.00032 -0.00711 0.01981 0.01270 1.03143 D221 -1.08878 0.00035 -0.00622 0.01723 0.01101 -1.07777 D222 1.02286 -0.00014 -0.00766 0.01605 0.00839 1.03125 D223 -1.07025 -0.00024 -0.00754 0.01557 0.00803 -1.06222 D224 3.10543 -0.00021 -0.00665 0.01299 0.00634 3.11177 D225 -0.99544 -0.00006 -0.00879 0.01704 0.00825 -0.98719 D226 -3.08855 -0.00016 -0.00867 0.01656 0.00789 -3.08066 D227 1.08713 -0.00013 -0.00778 0.01397 0.00620 1.09333 D228 -0.97383 -0.00032 -0.00183 0.00206 0.00023 -0.97360 D229 -3.07132 -0.00032 -0.00208 0.00210 0.00002 -3.07129 D230 1.12507 -0.00035 -0.00269 0.00309 0.00041 1.12548 D231 1.08198 -0.00001 0.00006 0.00029 0.00035 1.08232 D232 -1.01551 -0.00002 -0.00019 0.00033 0.00014 -1.01537 D233 -3.10231 -0.00004 -0.00080 0.00132 0.00052 -3.10179 D234 3.11141 0.00034 -0.00019 0.00334 0.00315 3.11456 D235 1.01392 0.00034 -0.00044 0.00339 0.00294 1.01687 D236 -1.07287 0.00031 -0.00105 0.00438 0.00333 -1.06954 D237 -3.09771 -0.00006 0.00064 0.00330 0.00392 -3.09378 D238 0.08610 -0.00025 0.00274 0.01455 0.01728 0.10338 D239 0.02278 0.00049 0.01276 0.00024 0.01301 0.03579 D240 -3.07660 0.00030 0.01486 0.01150 0.02637 -3.05023 D241 3.10647 0.00032 -0.00449 0.01038 0.00587 3.11234 D242 -0.05592 0.00014 -0.00141 0.00885 0.00741 -0.04851 D243 -0.01473 -0.00022 -0.01620 0.01321 -0.00298 -0.01771 D244 3.10606 -0.00041 -0.01312 0.01168 -0.00143 3.10463 D245 3.14093 -0.00026 -0.00115 -0.00365 -0.00480 3.13613 D246 -0.01069 -0.00043 -0.00170 -0.01176 -0.01346 -0.02415 D247 -0.03999 -0.00005 -0.00312 -0.01405 -0.01717 -0.05716 D248 3.09157 -0.00022 -0.00367 -0.02216 -0.02583 3.06574 D249 -0.06578 0.00056 0.00776 0.03498 0.04273 -0.02305 D250 -2.11651 0.00051 0.00848 0.02433 0.03280 -2.08371 D251 1.97844 0.00088 0.00746 0.03305 0.04051 2.01896 D252 3.11745 0.00037 0.00985 0.04603 0.05588 -3.10985 D253 1.06671 0.00032 0.01058 0.03538 0.04596 1.11267 D254 -1.12152 0.00069 0.00956 0.04410 0.05367 -1.06785 D255 3.13745 0.00021 -0.00285 0.01149 0.00865 -3.13708 D256 -0.00956 0.00010 -0.00579 0.00949 0.00370 -0.00585 D257 -0.01426 0.00004 -0.00340 0.00331 -0.00009 -0.01435 D258 3.12192 -0.00007 -0.00634 0.00130 -0.00504 3.11688 D259 -3.12666 0.00012 0.00418 -0.00217 0.00202 -3.12464 D260 0.01802 0.00018 0.00221 0.00460 0.00682 0.02484 D261 0.00951 0.00001 0.00124 -0.00418 -0.00293 0.00658 D262 -3.12899 0.00008 -0.00073 0.00259 0.00187 -3.12712 D263 -0.00589 -0.00012 0.00869 -0.01580 -0.00711 -0.01300 D264 -3.12797 0.00009 0.00580 -0.01418 -0.00839 -3.13636 D265 3.13877 -0.00005 0.00674 -0.00908 -0.00233 3.13644 D266 0.01669 0.00016 0.00385 -0.00746 -0.00361 0.01308 D267 0.12876 0.00035 -0.04375 0.07446 0.03071 0.15947 D268 -1.91503 0.00046 -0.04387 0.07799 0.03413 -1.88090 D269 2.19442 0.00027 -0.04308 0.06789 0.02479 2.21921 D270 -3.03333 0.00015 -0.04073 0.07288 0.03215 -3.00118 D271 1.20607 0.00026 -0.04085 0.07641 0.03557 1.24164 D272 -0.96767 0.00007 -0.04006 0.06630 0.02623 -0.94143 D273 -1.06485 0.00006 -0.00612 0.00767 0.00157 -1.06328 D274 3.12889 0.00014 -0.00695 0.01184 0.00490 3.13379 D275 1.04246 0.00002 -0.00696 0.00959 0.00264 1.04510 D276 -3.13629 -0.00010 -0.00733 0.00176 -0.00558 3.14132 D277 1.05745 -0.00002 -0.00816 0.00593 -0.00225 1.05520 D278 -1.02898 -0.00014 -0.00818 0.00368 -0.00451 -1.03349 D279 1.11426 -0.00004 -0.00802 0.00617 -0.00185 1.11241 D280 -0.97519 0.00004 -0.00885 0.01034 0.00148 -0.97371 D281 -3.06162 -0.00007 -0.00887 0.00809 -0.00078 -3.06240 D282 -0.99266 -0.00013 0.00240 -0.00037 0.00204 -0.99062 D283 -3.08823 -0.00014 0.00220 0.00089 0.00309 -3.08513 D284 1.10088 -0.00010 0.00177 0.00202 0.00380 1.10467 D285 1.06856 0.00019 0.00347 -0.00229 0.00118 1.06974 D286 -1.02701 0.00018 0.00327 -0.00103 0.00223 -1.02478 D287 -3.12109 0.00022 0.00284 0.00010 0.00294 -3.11815 D288 3.09683 0.00001 0.00353 -0.00213 0.00140 3.09823 D289 1.00126 0.00000 0.00332 -0.00087 0.00245 1.00371 D290 -1.09282 0.00004 0.00290 0.00026 0.00316 -1.08966 D291 -1.09550 -0.00033 -0.01203 0.01287 0.00084 -1.09466 D292 3.09568 -0.00035 -0.01069 0.01098 0.00029 3.09597 D293 0.99545 -0.00035 -0.00919 0.00909 -0.00010 0.99535 D294 3.12865 0.00008 -0.01427 0.02246 0.00819 3.13684 D295 1.03664 0.00007 -0.01293 0.02057 0.00764 1.04428 D296 -1.06359 0.00007 -0.01143 0.01868 0.00725 -1.05634 D297 1.09063 0.00034 -0.01583 0.02919 0.01336 1.10399 D298 -1.00138 0.00032 -0.01449 0.02730 0.01280 -0.98858 D299 -3.10161 0.00032 -0.01299 0.02541 0.01242 -3.08919 D300 -1.00675 0.00002 -0.01469 0.03600 0.02132 -0.98542 D301 -3.10690 0.00017 -0.01537 0.03877 0.02341 -3.08349 D302 1.09018 0.00023 -0.01607 0.04035 0.02429 1.11447 D303 1.07177 -0.00010 -0.01499 0.03002 0.01504 1.08681 D304 -1.02838 0.00005 -0.01567 0.03279 0.01712 -1.01126 D305 -3.11449 0.00011 -0.01637 0.03437 0.01800 -3.09649 D306 3.10800 -0.00009 -0.01673 0.03024 0.01351 3.12150 D307 1.00785 0.00006 -0.01741 0.03301 0.01559 1.02344 D308 -1.07826 0.00012 -0.01811 0.03458 0.01647 -1.06179 Item Value Threshold Converged? Maximum Force 0.009966 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.677194 0.001800 NO RMS Displacement 0.110912 0.001200 NO Predicted change in Energy=-1.033045D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 03:17:49 2017, MaxMem= 2147483648 cpu: 14.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.13D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.926239 -0.426311 0.733286 2 33 0 -1.739099 -0.011449 0.506968 3 32 0 0.130541 -0.590778 -1.048635 4 6 0 3.676345 -1.288114 0.260355 5 6 0 3.761760 -2.425017 -0.583391 6 6 0 5.030049 -2.933391 -0.905624 7 1 0 5.102094 -3.781102 -1.583770 8 6 0 6.190472 -2.384566 -0.369699 9 1 0 7.165123 -2.792555 -0.633361 10 6 0 6.092685 -1.325030 0.528834 11 1 0 6.997295 -0.926642 0.981858 12 6 0 4.853350 -0.764481 0.864694 13 6 0 2.553844 -3.120928 -1.204418 14 1 0 1.647486 -2.789663 -0.684912 15 6 0 2.591237 -4.654178 -1.035800 16 1 0 3.415123 -5.105538 -1.603967 17 1 0 1.652544 -5.087265 -1.406939 18 1 0 2.710854 -4.931150 0.019660 19 6 0 2.407281 -2.734948 -2.689759 20 1 0 2.343903 -1.645728 -2.813525 21 1 0 1.500633 -3.184164 -3.117015 22 1 0 3.276419 -3.091707 -3.259543 23 6 0 4.817138 0.309718 1.951034 24 1 0 3.877277 0.858261 1.869899 25 6 0 5.929394 1.369228 1.852105 26 1 0 6.919847 0.947075 2.067560 27 1 0 5.740826 2.159384 2.590526 28 1 0 5.953641 1.827238 0.856023 29 6 0 4.830766 -0.377333 3.333325 30 1 0 3.987476 -1.073857 3.429552 31 1 0 4.759988 0.371800 4.134543 32 1 0 5.762667 -0.943382 3.467838 33 6 0 2.249563 1.489082 0.234170 34 6 0 2.967280 1.881111 -0.920016 35 6 0 3.247716 3.242050 -1.104860 36 1 0 3.802688 3.547224 -1.990897 37 6 0 2.819710 4.204958 -0.193799 38 1 0 3.058986 5.255377 -0.351595 39 6 0 2.051018 3.814890 0.900880 40 1 0 1.684647 4.567906 1.595768 41 6 0 1.736242 2.467718 1.122386 42 6 0 3.386920 0.917297 -2.024618 43 1 0 3.115347 -0.095121 -1.725414 44 6 0 4.907079 0.922917 -2.272412 45 1 0 5.248375 1.910646 -2.611610 46 1 0 5.160717 0.188867 -3.049030 47 1 0 5.450002 0.658240 -1.360134 48 6 0 2.618019 1.219572 -3.326151 49 1 0 1.535979 1.131267 -3.161644 50 1 0 2.911208 0.507521 -4.110452 51 1 0 2.832994 2.234864 -3.686697 52 6 0 0.888659 2.107800 2.343394 53 1 0 0.507647 1.085789 2.209557 54 6 0 -0.353186 3.006036 2.504408 55 1 0 -0.078092 4.046404 2.722837 56 1 0 -0.964679 2.641061 3.340789 57 1 0 -0.971107 2.995295 1.597499 58 6 0 1.752577 2.113308 3.620824 59 1 0 2.586766 1.407437 3.532067 60 1 0 1.150108 1.830799 4.495512 61 1 0 2.167678 3.115769 3.794758 62 6 0 -2.996961 1.457412 -0.033323 63 6 0 -2.651889 2.505824 -0.922592 64 6 0 -3.656108 3.391489 -1.341513 65 1 0 -3.399421 4.179643 -2.046854 66 6 0 -4.961687 3.287634 -0.871149 67 1 0 -5.728263 3.977189 -1.221374 68 6 0 -5.268904 2.314087 0.075896 69 1 0 -6.275080 2.256617 0.487663 70 6 0 -4.301592 1.405988 0.527349 71 6 0 -1.247050 2.742491 -1.466469 72 1 0 -0.548222 2.082622 -0.942805 73 6 0 -0.765001 4.183729 -1.198836 74 1 0 -1.342163 4.910957 -1.785643 75 1 0 0.291814 4.273476 -1.478061 76 1 0 -0.861729 4.442541 -0.137153 77 6 0 -1.159691 2.420534 -2.971550 78 1 0 -1.371713 1.363508 -3.173174 79 1 0 -0.153313 2.645377 -3.346685 80 1 0 -1.883270 3.029825 -3.529949 81 6 0 -4.713446 0.457148 1.653121 82 1 0 -3.852998 -0.159101 1.929071 83 6 0 -2.886235 -1.587255 0.031686 84 6 0 -3.468529 -1.728535 -1.251251 85 6 0 -4.306027 -2.826919 -1.492904 86 1 0 -4.758778 -2.934296 -2.477443 87 6 0 -4.549408 -3.785849 -0.512961 88 1 0 -5.199859 -4.633562 -0.722617 89 6 0 -3.942724 -3.656117 0.733198 90 1 0 -4.116504 -4.410928 1.498057 91 6 0 -3.115519 -2.563310 1.029187 92 6 0 -3.190094 -0.794520 -2.424285 93 1 0 -2.503867 -0.014667 -2.092583 94 6 0 -4.461381 -0.085580 -2.928633 95 1 0 -5.203181 -0.814987 -3.281696 96 1 0 -4.210776 0.580043 -3.765550 97 1 0 -4.912277 0.516306 -2.133198 98 6 0 -2.487152 -1.552977 -3.566625 99 1 0 -1.558903 -2.018054 -3.206548 100 1 0 -2.238627 -0.861030 -4.383343 101 1 0 -3.131793 -2.344944 -3.970863 102 6 0 -2.483761 -2.501743 2.418265 103 1 0 -1.994236 -1.524388 2.528519 104 6 0 -1.387045 -3.576634 2.559899 105 1 0 -1.819971 -4.581959 2.462799 106 1 0 -0.900925 -3.501901 3.542510 107 1 0 -0.622945 -3.456367 1.780191 108 6 0 -3.523402 -2.613616 3.552042 109 1 0 -4.291413 -1.836169 3.461884 110 1 0 -3.030056 -2.504955 4.527421 111 1 0 -4.025334 -3.589630 3.535005 112 6 0 -5.849591 -0.495532 1.242758 113 1 0 -6.097818 -1.166416 2.075880 114 1 0 -5.559471 -1.107764 0.383300 115 1 0 -6.753192 0.073449 0.983364 116 6 0 -5.090840 1.257355 2.917112 117 1 0 -4.267543 1.915888 3.222987 118 1 0 -5.316285 0.568557 3.743187 119 1 0 -5.978557 1.878912 2.740217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0758985 0.0414967 0.0372068 Leave Link 202 at Sat Oct 7 03:17:50 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10989.6738009697 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3309924221 Hartrees. Nuclear repulsion after empirical dispersion term = 10989.3428085477 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 03:17:50 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.76D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8361213166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1517 1529 1544 1564 1567 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 03:25:27 2017, MaxMem= 2147483648 cpu: 3638.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 03:25:28 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002142 0.002828 -0.006532 Ang= 0.85 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26083489709 Leave Link 401 at Sat Oct 7 03:26:10 2017, MaxMem= 2147483648 cpu: 336.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19128198864 DIIS: error= 2.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19128198864 IErMin= 1 ErrMin= 2.41D-03 ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=8.20D-03 OVMax= 3.10D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -8421.22116920244 Delta-E= -0.029887213794 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22116920244 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 7.24D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.527D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.527D-02 0.995D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=8.92D-03 DE=-2.99D-02 OVMax= 4.39D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 9.76D-01 E= -8421.22022981777 Delta-E= 0.000939384670 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22116920244 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 5.17D-04 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: -0.140D-02 0.736D+00 0.266D+00 Coeff-En: 0.000D+00 0.832D+00 0.168D+00 Coeff: -0.451D-03 0.801D+00 0.199D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=8.49D-03 DE= 9.39D-04 OVMax= 4.15D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 9.91D-01 2.90D-01 E= -8421.22126089153 Delta-E= -0.001031073763 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22126089153 IErMin= 4 ErrMin= 9.63D-05 ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 5.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.465D+00 0.128D+00 0.408D+00 Coeff: -0.179D-02 0.465D+00 0.128D+00 0.408D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=1.73D-03 DE=-1.03D-03 OVMax= 8.91D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 9.93D-01 3.26D-01 4.58D-01 E= -8421.22129596563 Delta-E= -0.000035074096 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22129596563 IErMin= 5 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 2.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.251D+00 0.607D-01 0.324D+00 0.366D+00 Coeff: -0.105D-02 0.251D+00 0.607D-01 0.324D+00 0.366D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.00D-03 DE=-3.51D-05 OVMax= 5.01D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 9.94D-01 2.73D-01 5.94D-01 4.65D-01 E= -8421.22131124611 Delta-E= -0.000015280482 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22131124611 IErMin= 6 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 5.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03 0.924D-01 0.208D-01 0.155D+00 0.280D+00 0.452D+00 Coeff: -0.409D-03 0.924D-01 0.208D-01 0.155D+00 0.280D+00 0.452D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.93D-04 DE=-1.53D-05 OVMax= 8.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22267181822 Delta-E= -0.001360572111 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22267181822 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-05 BMatP= 4.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.93D-04 DE=-1.36D-03 OVMax= 2.03D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -8421.22268207142 Delta-E= -0.000010253203 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22268207142 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-06 BMatP= 4.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.875D+00 Coeff: 0.125D+00 0.875D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=5.98D-04 DE=-1.03D-05 OVMax= 9.14D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.03D+00 E= -8421.22267722483 Delta-E= 0.000004846588 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22268207142 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 5.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02 0.678D+00 0.320D+00 Coeff: 0.203D-02 0.678D+00 0.320D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.90D-04 DE= 4.85D-06 OVMax= 9.91D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.04D+00 5.74D-01 E= -8421.22268323849 Delta-E= -0.000006013659 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22268323849 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 5.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-02 0.424D+00 0.232D+00 0.351D+00 Coeff: -0.717D-02 0.424D+00 0.232D+00 0.351D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=1.24D-04 DE=-6.01D-06 OVMax= 6.54D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.04D+00 6.01D-01 7.68D-01 E= -8421.22268355105 Delta-E= -0.000000312557 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22268355105 IErMin= 5 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.194D+00 0.117D+00 0.266D+00 0.429D+00 Coeff: -0.576D-02 0.194D+00 0.117D+00 0.266D+00 0.429D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.26D-04 DE=-3.13D-07 OVMax= 6.00D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.04D+00 5.84D-01 8.75D-01 5.42D-01 E= -8421.22268356441 Delta-E= -0.000000013355 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22268356441 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.696D-01 0.491D-01 0.159D+00 0.417D+00 0.309D+00 Coeff: -0.339D-02 0.696D-01 0.491D-01 0.159D+00 0.417D+00 0.309D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=6.52D-05 DE=-1.34D-08 OVMax= 3.48D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.04D+00 5.95D-01 8.40D-01 8.57D-01 CP: 6.05D-01 E= -8421.22268360860 Delta-E= -0.000000044194 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22268360860 IErMin= 7 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-03-0.185D-02 0.539D-02 0.484D-01 0.209D+00 0.241D+00 Coeff-Com: 0.499D+00 Coeff: -0.999D-03-0.185D-02 0.539D-02 0.484D-01 0.209D+00 0.241D+00 Coeff: 0.499D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=2.02D-05 DE=-4.42D-08 OVMax= 8.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.04D+00 5.99D-01 8.66D-01 8.28D-01 CP: 7.35D-01 8.52D-01 E= -8421.22268361208 Delta-E= -0.000000003478 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22268361208 IErMin= 8 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03-0.121D-01-0.384D-02 0.844D-02 0.806D-01 0.114D+00 Coeff-Com: 0.354D+00 0.459D+00 Coeff: -0.227D-03-0.121D-01-0.384D-02 0.844D-02 0.806D-01 0.114D+00 Coeff: 0.354D+00 0.459D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=7.14D-06 DE=-3.48D-09 OVMax= 1.90D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.04D+00 6.02D-01 8.72D-01 8.48D-01 CP: 7.11D-01 8.88D-01 8.66D-01 E= -8421.22268361254 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22268361254 IErMin= 9 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-04-0.910D-02-0.452D-02-0.600D-02 0.991D-02 0.244D-01 Coeff-Com: 0.145D+00 0.343D+00 0.497D+00 Coeff: 0.829D-04-0.910D-02-0.452D-02-0.600D-02 0.991D-02 0.244D-01 Coeff: 0.145D+00 0.343D+00 0.497D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.35D-06 DE=-4.58D-10 OVMax= 6.56D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.33D-09 CP: 1.00D+00 1.04D+00 6.04D-01 8.75D-01 8.48D-01 CP: 7.19D-01 8.94D-01 1.01D+00 9.10D-01 E= -8421.22268361304 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 8.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22268361304 IErMin=10 ErrMin= 8.73D-08 ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 5.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.301D-02-0.207D-02-0.635D-02-0.142D-01-0.155D-01 Coeff-Com: 0.555D-02 0.109D+00 0.354D+00 0.573D+00 Coeff: 0.120D-03-0.301D-02-0.207D-02-0.635D-02-0.142D-01-0.155D-01 Coeff: 0.555D-02 0.109D+00 0.354D+00 0.573D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=2.17D-06 DE=-5.02D-10 OVMax= 2.63D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.04D+00 6.03D-01 8.76D-01 8.52D-01 CP: 7.24D-01 9.04D-01 1.04D+00 1.05D+00 8.81D-01 E= -8421.22268361360 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22268361360 IErMin=11 ErrMin= 4.64D-08 ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-04 0.300D-03-0.244D-03-0.314D-02-0.131D-01-0.187D-01 Coeff-Com: -0.351D-01-0.194D-01 0.110D+00 0.414D+00 0.565D+00 Coeff: 0.721D-04 0.300D-03-0.244D-03-0.314D-02-0.131D-01-0.187D-01 Coeff: -0.351D-01-0.194D-01 0.110D+00 0.414D+00 0.565D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=9.86D-07 DE=-5.60D-10 OVMax= 1.76D-06 SCF Done: E(UB97D) = -8421.22268361 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403792720805D+03 PE=-4.198584617319D+04 EE= 1.417148796022D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 03:43:47 2017, MaxMem= 2147483648 cpu: 8426.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 03:43:49 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 03:43:49 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 03:45:45 2017, MaxMem= 2147483648 cpu: 925.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.05729012D-03 9.75337196D-02-1.51994888D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000866711 0.002645804 -0.000045723 2 33 -0.001024595 -0.000275476 -0.001278220 3 32 0.000458806 0.000224798 0.000468877 4 6 -0.000091713 0.000147171 -0.000738494 5 6 -0.000670086 -0.000032456 -0.000109554 6 6 0.000130757 0.000016333 0.000351249 7 1 -0.000023584 0.000017301 -0.000030327 8 6 -0.000031099 -0.000271784 0.000017989 9 1 0.000049348 0.000068319 0.000027993 10 6 -0.000387986 -0.000010950 0.000377403 11 1 0.000014248 -0.000559742 0.000489352 12 6 0.001269327 -0.000530826 -0.000510592 13 6 0.000322927 0.000258979 0.000673535 14 1 0.000050514 -0.000513080 0.000402906 15 6 -0.000077810 -0.000486925 -0.000334923 16 1 0.000054221 0.000150983 -0.000060410 17 1 0.000016802 -0.000097182 0.000057726 18 1 -0.000028278 -0.000180723 -0.000104781 19 6 0.000002064 -0.000218785 -0.000076697 20 1 0.000209247 0.001766097 -0.000658606 21 1 0.000132926 0.000048145 0.000003411 22 1 -0.000118999 -0.000090342 -0.000138404 23 6 -0.000555174 0.000480969 0.000125031 24 1 0.000075568 -0.000199428 0.000294493 25 6 0.000060426 0.000470596 -0.000547209 26 1 -0.000267379 0.000447671 -0.000316495 27 1 0.000018816 -0.000130871 0.000032162 28 1 0.000327017 0.000131682 -0.000272292 29 6 0.000102000 -0.000316261 0.000164830 30 1 -0.000181382 -0.000116366 -0.000023931 31 1 -0.000027846 -0.000017898 0.000043447 32 1 -0.000011964 0.000003481 0.000063240 33 6 -0.001444224 0.001027992 0.001881358 34 6 -0.000487433 -0.000093308 -0.001953970 35 6 -0.000268855 -0.000329236 -0.000987289 36 1 -0.000116430 0.000034445 0.000111373 37 6 0.000222599 0.000370955 0.000256329 38 1 -0.000080402 -0.000062764 0.000138217 39 6 0.000314857 -0.000304749 0.000277245 40 1 0.000194566 0.000140521 -0.000174281 41 6 0.000180060 -0.001021840 0.001679737 42 6 -0.000512587 -0.000895848 -0.000535175 43 1 -0.000207633 -0.001456067 -0.000029847 44 6 0.000528576 0.000046352 -0.000095354 45 1 0.000168167 -0.000024213 -0.000047650 46 1 0.000012580 -0.000048278 -0.000007106 47 1 -0.000413626 0.000159044 0.000487175 48 6 0.000478172 -0.000204795 -0.000173602 49 1 0.000018585 -0.000162577 -0.000130032 50 1 0.000082519 0.000034830 0.000056168 51 1 -0.000108640 0.000071038 0.000055987 52 6 0.000060467 -0.000055941 0.000105423 53 1 -0.000167757 -0.000496239 0.000335426 54 6 0.000144661 0.000084655 -0.000452993 55 1 -0.000059931 -0.000190342 -0.000073780 56 1 -0.000040718 0.000089978 -0.000180967 57 1 -0.000595870 0.000101391 0.000677131 58 6 0.000505510 -0.000192170 -0.000030125 59 1 0.000151319 0.000213866 0.000033198 60 1 0.000027573 0.000000495 -0.000058434 61 1 0.000045335 -0.000122290 -0.000001480 62 6 0.000102143 0.000217912 -0.000762821 63 6 0.000231572 0.001053139 -0.000577803 64 6 0.000218995 -0.000241686 0.000174767 65 1 -0.000084340 0.000106367 -0.000068837 66 6 0.000206239 0.000040962 -0.000136498 67 1 0.000062062 0.000012431 0.000093985 68 6 -0.000062441 -0.000016995 0.000061848 69 1 0.000017834 -0.000186662 0.000059408 70 6 0.000355213 0.000573087 -0.000616342 71 6 -0.000915036 0.000126649 0.000627154 72 1 -0.000497768 0.000413916 0.000249127 73 6 -0.000020769 0.000051107 -0.000310458 74 1 0.000209676 -0.000057191 0.000053787 75 1 0.000233621 0.000071845 0.000122034 76 1 -0.000035885 0.000195086 -0.000635997 77 6 -0.000134583 -0.000413634 0.000321207 78 1 -0.000146027 -0.000388377 0.000386899 79 1 -0.000166593 0.000013227 -0.000002527 80 1 -0.000017830 0.000093419 -0.000341874 81 6 -0.000205628 -0.000170051 0.000258993 82 1 0.000041369 -0.000172212 0.000162527 83 6 0.000829501 -0.001126865 0.000239128 84 6 -0.000867074 0.000143073 -0.001059200 85 6 0.000230134 0.000153043 -0.000522708 86 1 0.000191422 0.000035079 0.000201306 87 6 -0.000118127 -0.000246884 0.000081549 88 1 0.000071406 0.000033087 0.000040531 89 6 -0.000157463 0.000126320 0.000716491 90 1 0.000052526 0.000058858 0.000076854 91 6 0.000034818 0.000955706 0.001045136 92 6 0.001215089 -0.000135362 0.000052803 93 1 0.000486855 -0.000323590 0.000522762 94 6 -0.000287081 0.000110583 0.000261434 95 1 -0.000102402 0.000099126 0.000063154 96 1 -0.000015366 0.000049981 -0.000069582 97 1 0.000204130 -0.000239761 0.000858119 98 6 -0.000653634 0.000042768 -0.000270282 99 1 -0.000228843 0.000015094 -0.000165568 100 1 0.000015192 -0.000040459 0.000051035 101 1 -0.000070681 -0.000222466 -0.000060400 102 6 0.000347109 0.000177064 0.000497292 103 1 0.000078182 0.000127495 0.000168298 104 6 -0.000054364 -0.000190298 -0.000420628 105 1 -0.000002479 -0.000041745 0.000010279 106 1 -0.000064641 0.000041845 -0.000012275 107 1 0.000064949 -0.000169986 0.000103962 108 6 -0.000291017 0.000123800 -0.000538565 109 1 -0.000006733 -0.000152337 -0.000291847 110 1 -0.000143130 0.000015665 -0.000115734 111 1 0.000010022 0.000348630 0.000062566 112 6 0.000420896 -0.000485985 -0.000312987 113 1 0.000115555 -0.000057742 0.000092150 114 1 0.000127293 -0.000182944 -0.000267851 115 1 -0.000066754 0.000115745 -0.000057022 116 6 -0.000024794 0.000090343 0.000421585 117 1 0.000005477 -0.000066720 0.000020452 118 1 -0.000017103 -0.000018861 -0.000003412 119 1 -0.000015962 -0.000027778 -0.000047074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645804 RMS 0.000427217 Leave Link 716 at Sat Oct 7 03:45:45 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005770451 RMS 0.000851262 Search for a local minimum. Step number 24 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85126D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -2.29D-04 DEPred=-1.03D-03 R= 2.22D-01 Trust test= 2.22D-01 RLast= 3.24D-01 DXMaxT set to 8.41D-02 ITU= 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00227 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00235 0.00236 0.00239 0.00243 Eigenvalues --- 0.00249 0.00264 0.00370 0.00388 0.00398 Eigenvalues --- 0.00411 0.00439 0.00443 0.00718 0.00938 Eigenvalues --- 0.01047 0.01064 0.01161 0.01232 0.01235 Eigenvalues --- 0.01260 0.01278 0.01300 0.01342 0.01437 Eigenvalues --- 0.01501 0.01679 0.01801 0.01901 0.01908 Eigenvalues --- 0.01940 0.02002 0.02101 0.02110 0.02112 Eigenvalues --- 0.02114 0.02121 0.02122 0.02135 0.02137 Eigenvalues --- 0.02151 0.02154 0.02160 0.02163 0.02182 Eigenvalues --- 0.02195 0.02198 0.02205 0.02229 0.02463 Eigenvalues --- 0.02883 0.03338 0.03584 0.03620 0.03625 Eigenvalues --- 0.03648 0.03661 0.03728 0.03845 0.03956 Eigenvalues --- 0.04543 0.04763 0.04817 0.04838 0.04860 Eigenvalues --- 0.04869 0.04905 0.04911 0.04930 0.05235 Eigenvalues --- 0.05299 0.05316 0.05369 0.05381 0.05405 Eigenvalues --- 0.05416 0.05429 0.05432 0.05438 0.05446 Eigenvalues --- 0.05454 0.05457 0.05459 0.05465 0.05475 Eigenvalues --- 0.05479 0.05491 0.05498 0.05530 0.05533 Eigenvalues --- 0.05542 0.05545 0.05548 0.05549 0.05556 Eigenvalues --- 0.05557 0.05574 0.05580 0.05583 0.05584 Eigenvalues --- 0.05588 0.05591 0.05593 0.05602 0.05606 Eigenvalues --- 0.05630 0.05643 0.05681 0.05860 0.06453 Eigenvalues --- 0.06965 0.07580 0.08385 0.09489 0.09880 Eigenvalues --- 0.11785 0.13195 0.13643 0.14051 0.14732 Eigenvalues --- 0.15191 0.15566 0.15823 0.15930 0.15965 Eigenvalues --- 0.15978 0.15992 0.15994 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16009 0.16015 0.16019 0.16020 0.16043 Eigenvalues --- 0.16056 0.16077 0.16091 0.16103 0.16193 Eigenvalues --- 0.16428 0.16754 0.16802 0.16922 0.16994 Eigenvalues --- 0.17035 0.17218 0.17697 0.17853 0.18040 Eigenvalues --- 0.18315 0.18359 0.18502 0.18565 0.18910 Eigenvalues --- 0.19322 0.19496 0.21109 0.22016 0.22096 Eigenvalues --- 0.22126 0.22149 0.23276 0.23448 0.23464 Eigenvalues --- 0.23483 0.24163 0.24248 0.24614 0.24823 Eigenvalues --- 0.24864 0.24899 0.24918 0.25050 0.25312 Eigenvalues --- 0.26440 0.27639 0.28034 0.28058 0.28113 Eigenvalues --- 0.28249 0.28270 0.28314 0.28317 0.28337 Eigenvalues --- 0.28372 0.28387 0.28410 0.28457 0.28506 Eigenvalues --- 0.28555 0.28576 0.28681 0.28769 0.29308 Eigenvalues --- 0.29421 0.29446 0.29559 0.29689 0.29799 Eigenvalues --- 0.30096 0.30593 0.32717 0.33389 0.33754 Eigenvalues --- 0.33765 0.33781 0.33785 0.33790 0.33794 Eigenvalues --- 0.33800 0.33802 0.33806 0.33809 0.33811 Eigenvalues --- 0.33814 0.33824 0.33833 0.33840 0.33851 Eigenvalues --- 0.33854 0.33856 0.33875 0.33878 0.33883 Eigenvalues --- 0.33887 0.33892 0.33895 0.33898 0.33908 Eigenvalues --- 0.33914 0.33924 0.33929 0.33930 0.33937 Eigenvalues --- 0.33951 0.33963 0.33976 0.34009 0.34020 Eigenvalues --- 0.34030 0.34041 0.34045 0.34076 0.34089 Eigenvalues --- 0.34127 0.34147 0.34161 0.34176 0.34194 Eigenvalues --- 0.34271 0.34314 0.34376 0.34412 0.34457 Eigenvalues --- 0.34727 0.34791 0.34853 0.34915 0.34917 Eigenvalues --- 0.34919 0.34921 0.34921 0.34971 0.34993 Eigenvalues --- 0.35004 0.35022 0.35048 0.35126 0.35156 Eigenvalues --- 0.35221 0.36569 0.37768 0.38374 0.39440 Eigenvalues --- 0.39897 0.40560 0.40637 0.41548 0.42614 Eigenvalues --- 0.42940 0.43085 0.43221 0.45107 0.45173 Eigenvalues --- 0.45211 0.45295 0.45356 0.45492 0.45553 Eigenvalues --- 0.45622 0.46613 0.46769 0.46785 0.46986 Eigenvalues --- 0.51713 0.59429 0.70116 0.83290 1.18316 Eigenvalues --- 2.40644 RFO step: Lambda=-1.68790603D-03 EMin= 1.60442974D-03 Quartic linear search produced a step of -0.42077. Iteration 1 RMS(Cart)= 0.10994792 RMS(Int)= 0.00134114 Iteration 2 RMS(Cart)= 0.00345765 RMS(Int)= 0.00002554 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00002549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002549 ITry= 1 IFail=0 DXMaxC= 4.78D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79068 0.00038 0.00630 -0.01421 -0.00790 4.78278 R2 3.79324 -0.00002 0.00293 -0.00948 -0.00655 3.78669 R3 3.79001 0.00291 0.00851 0.00234 0.01084 3.80085 R4 4.72472 -0.00080 0.00092 -0.00104 -0.00012 4.72461 R5 3.79439 -0.00027 0.00073 0.00017 0.00090 3.79529 R6 3.79123 -0.00017 0.00128 -0.00306 -0.00178 3.78945 R7 2.68032 0.00054 0.00020 -0.00111 -0.00089 2.67943 R8 2.68897 -0.00029 0.00081 0.00113 0.00195 2.69092 R9 2.65292 0.00004 0.00001 -0.00115 -0.00112 2.65180 R10 2.88394 0.00085 0.00085 -0.00085 0.00000 2.88394 R11 2.05597 0.00003 -0.00019 0.00069 0.00050 2.05647 R12 2.62869 0.00020 -0.00022 0.00076 0.00053 2.62922 R13 2.05791 -0.00004 -0.00002 -0.00007 -0.00009 2.05782 R14 2.63177 -0.00021 -0.00013 0.00037 0.00021 2.63198 R15 2.05474 0.00045 -0.00017 0.00128 0.00110 2.05584 R16 2.64762 -0.00037 0.00019 -0.00077 -0.00060 2.64702 R17 2.88785 -0.00086 -0.00013 -0.00187 -0.00200 2.88585 R18 2.07105 0.00034 0.00018 0.00082 0.00100 2.07205 R19 2.91575 -0.00063 -0.00059 -0.00188 -0.00248 2.91327 R20 2.91331 0.00051 0.00024 0.00057 0.00082 2.91412 R21 2.07468 0.00004 -0.00008 0.00065 0.00058 2.07526 R22 2.07565 -0.00006 -0.00005 -0.00012 -0.00017 2.07548 R23 2.07441 -0.00014 -0.00025 -0.00006 -0.00031 2.07410 R24 2.07503 -0.00161 -0.00040 -0.00138 -0.00179 2.07325 R25 2.07556 0.00013 0.00000 0.00021 0.00021 2.07577 R26 2.07641 0.00016 0.00017 0.00022 0.00038 2.07679 R27 2.06216 0.00014 0.00029 -0.00165 -0.00135 2.06080 R28 2.90887 -0.00070 -0.00026 -0.00032 -0.00058 2.90829 R29 2.91714 0.00003 -0.00009 0.00065 0.00056 2.91770 R30 2.07494 0.00032 0.00009 0.00086 0.00095 2.07589 R31 2.07455 0.00012 -0.00007 0.00022 0.00015 2.07469 R32 2.07228 0.00023 0.00036 -0.00072 -0.00036 2.07193 R33 2.07487 -0.00021 -0.00019 -0.00020 -0.00038 2.07448 R34 2.07712 0.00004 -0.00004 0.00014 0.00010 2.07722 R35 2.07607 0.00001 0.00009 -0.00008 0.00001 2.07608 R36 2.67311 0.00413 0.00450 0.00257 0.00707 2.68018 R37 2.67925 0.00298 0.00347 0.00155 0.00504 2.68429 R38 2.64897 0.00041 0.00102 -0.00199 -0.00097 2.64799 R39 2.88156 -0.00112 0.00029 0.00024 0.00053 2.88209 R40 2.05814 -0.00006 -0.00060 0.00095 0.00035 2.05849 R41 2.63236 -0.00002 -0.00023 0.00178 0.00154 2.63390 R42 2.05757 0.00005 0.00029 -0.00036 -0.00007 2.05751 R43 2.63301 -0.00051 -0.00079 0.00051 -0.00028 2.63273 R44 2.05636 -0.00013 -0.00038 0.00028 -0.00011 2.05625 R45 2.64765 -0.00024 -0.00060 0.00085 0.00026 2.64792 R46 2.88998 0.00014 -0.00023 0.00026 0.00003 2.89002 R47 2.05994 -0.00142 -0.00055 0.00022 -0.00033 2.05962 R48 2.91062 -0.00039 0.00096 -0.00312 -0.00216 2.90846 R49 2.91322 0.00046 -0.00001 0.00106 0.00104 2.91427 R50 2.07625 0.00002 -0.00048 0.00097 0.00049 2.07673 R51 2.07552 -0.00003 0.00015 -0.00015 0.00001 2.07552 R52 2.06756 0.00065 0.00050 -0.00082 -0.00032 2.06724 R53 2.07498 -0.00005 -0.00061 0.00034 -0.00027 2.07471 R54 2.07707 -0.00005 -0.00009 0.00000 -0.00010 2.07697 R55 2.07614 -0.00008 -0.00021 0.00008 -0.00012 2.07602 R56 2.07663 -0.00056 -0.00072 -0.00039 -0.00111 2.07552 R57 2.91222 -0.00053 -0.00060 0.00035 -0.00025 2.91197 R58 2.91423 -0.00048 -0.00061 -0.00071 -0.00132 2.91292 R59 2.07505 0.00018 -0.00011 0.00055 0.00044 2.07549 R60 2.07583 -0.00012 0.00003 -0.00046 -0.00043 2.07540 R61 2.07390 -0.00089 -0.00132 0.00104 -0.00027 2.07363 R62 2.07182 -0.00003 -0.00008 0.00030 0.00022 2.07204 R63 2.07686 -0.00004 0.00006 -0.00009 -0.00003 2.07683 R64 2.07654 0.00011 -0.00001 0.00023 0.00022 2.07676 R65 2.67851 -0.00083 -0.00057 0.00135 0.00077 2.67929 R66 2.68518 0.00059 -0.00098 0.00271 0.00171 2.68689 R67 2.65125 0.00004 0.00023 -0.00042 -0.00019 2.65106 R68 2.88168 0.00103 0.00219 -0.00402 -0.00183 2.87985 R69 2.05675 -0.00003 -0.00051 0.00076 0.00025 2.05699 R70 2.62975 0.00000 0.00064 -0.00115 -0.00050 2.62925 R71 2.05779 0.00002 -0.00005 0.00011 0.00007 2.05786 R72 2.63145 0.00010 0.00001 -0.00091 -0.00089 2.63057 R73 2.05732 0.00000 -0.00008 0.00009 0.00001 2.05734 R74 2.64841 0.00035 -0.00021 0.00057 0.00035 2.64877 R75 2.88905 -0.00039 -0.00014 -0.00039 -0.00053 2.88852 R76 2.06838 0.00069 0.00071 0.00008 0.00079 2.06917 R77 2.91604 -0.00045 -0.00019 -0.00222 -0.00241 2.91363 R78 2.91322 -0.00048 -0.00014 -0.00226 -0.00240 2.91082 R79 2.07553 0.00015 -0.00018 0.00076 0.00058 2.07612 R80 2.07257 -0.00027 -0.00108 0.00102 -0.00006 2.07251 R81 2.07312 -0.00066 -0.00048 -0.00032 -0.00080 2.07232 R82 2.07260 -0.00046 -0.00117 0.00225 0.00108 2.07368 R83 2.07360 0.00014 -0.00064 0.00063 -0.00001 2.07359 R84 2.07579 0.00010 0.00022 0.00016 0.00037 2.07616 R85 2.06688 -0.00008 -0.00031 0.00075 0.00043 2.06732 R86 2.90724 0.00007 0.00042 -0.00050 -0.00008 2.90716 R87 2.91559 0.00032 -0.00006 0.00080 0.00075 2.91634 R88 2.67578 -0.00049 0.00070 -0.00101 -0.00029 2.67549 R89 2.67265 0.00137 0.00250 -0.00105 0.00146 2.67412 R90 2.64983 0.00033 0.00072 -0.00096 -0.00024 2.64959 R91 2.88201 -0.00056 -0.00080 0.00109 0.00029 2.88230 R92 2.05783 -0.00008 -0.00029 0.00036 0.00007 2.05790 R93 2.63145 0.00050 -0.00028 0.00253 0.00222 2.63368 R94 2.05769 0.00006 0.00026 -0.00027 -0.00001 2.05767 R95 2.63060 0.00043 0.00034 0.00039 0.00072 2.63131 R96 2.05707 0.00010 0.00022 -0.00019 0.00003 2.05710 R97 2.64973 -0.00015 -0.00047 0.00066 0.00018 2.64992 R98 2.88606 -0.00046 0.00006 -0.00106 -0.00100 2.88506 R99 2.06067 0.00015 0.00021 -0.00048 -0.00027 2.06040 R100 2.91112 -0.00048 0.00018 -0.00224 -0.00206 2.90906 R101 2.91185 0.00071 0.00033 0.00162 0.00194 2.91379 R102 2.07608 0.00000 -0.00006 -0.00014 -0.00021 2.07587 R103 2.07551 0.00002 0.00004 0.00009 0.00013 2.07564 R104 2.06862 0.00086 0.00062 0.00046 0.00108 2.06970 R105 2.07664 0.00017 0.00039 0.00026 0.00066 2.07729 R106 2.07662 -0.00001 -0.00009 0.00020 0.00012 2.07674 R107 2.07542 -0.00019 -0.00039 0.00052 0.00012 2.07554 R108 2.07613 -0.00013 -0.00050 0.00053 0.00003 2.07617 R109 2.91425 -0.00016 -0.00058 0.00029 -0.00028 2.91396 R110 2.91460 -0.00088 0.00039 -0.00378 -0.00339 2.91121 R111 2.07658 -0.00004 -0.00007 -0.00031 -0.00039 2.07619 R112 2.07648 0.00002 0.00001 -0.00004 -0.00004 2.07645 R113 2.07548 -0.00008 -0.00045 0.00000 -0.00045 2.07503 R114 2.07215 0.00009 0.00010 0.00077 0.00087 2.07303 R115 2.07574 -0.00003 0.00024 -0.00025 -0.00001 2.07574 R116 2.07425 0.00034 0.00001 0.00097 0.00098 2.07523 R117 2.07508 0.00004 0.00007 -0.00006 0.00001 2.07510 R118 2.06808 0.00009 0.00032 0.00022 0.00054 2.06861 R119 2.07657 -0.00010 -0.00008 -0.00029 -0.00038 2.07619 R120 2.07444 0.00005 0.00013 -0.00006 0.00007 2.07451 R121 2.07670 -0.00001 0.00010 -0.00027 -0.00017 2.07652 R122 2.07497 0.00000 -0.00007 0.00035 0.00028 2.07525 A1 2.00878 -0.00223 -0.00291 0.00037 -0.00269 2.00609 A2 1.57202 0.00297 0.00669 0.00664 0.01332 1.58534 A3 1.78323 0.00172 -0.00285 0.01597 0.01311 1.79634 A4 2.06070 -0.00485 -0.00135 0.00031 -0.00103 2.05967 A5 1.66913 0.00130 0.00279 -0.00952 -0.00672 1.66242 A6 1.72404 0.00062 -0.00447 0.01292 0.00845 1.73250 A7 1.64819 0.00349 0.00265 0.00051 0.00316 1.65135 A8 2.13744 0.00077 -0.00355 -0.01045 -0.01414 2.12330 A9 2.05231 -0.00054 0.00419 0.00863 0.01266 2.06498 A10 2.09186 -0.00024 -0.00101 0.00068 -0.00033 2.09153 A11 2.07283 -0.00024 0.00084 0.00055 0.00135 2.07419 A12 2.16509 0.00024 -0.00096 -0.00184 -0.00298 2.16211 A13 2.04488 0.00003 0.00012 0.00206 0.00201 2.04689 A14 2.07722 -0.00007 0.00050 -0.00149 -0.00101 2.07621 A15 2.12039 0.00019 -0.00045 -0.00027 -0.00068 2.11971 A16 2.08554 -0.00012 -0.00004 0.00172 0.00166 2.08720 A17 2.10079 -0.00001 0.00032 -0.00074 -0.00042 2.10037 A18 2.08307 -0.00008 -0.00018 0.00020 0.00002 2.08309 A19 2.09911 0.00009 -0.00019 0.00046 0.00026 2.09937 A20 2.08191 0.00067 -0.00080 0.00401 0.00321 2.08512 A21 2.11900 -0.00010 0.00058 -0.00003 0.00055 2.11956 A22 2.08227 -0.00056 0.00021 -0.00399 -0.00379 2.07848 A23 2.07447 0.00048 -0.00041 -0.00042 -0.00078 2.07368 A24 2.14240 0.00247 0.00043 0.01155 0.01194 2.15434 A25 2.06304 -0.00291 -0.00018 -0.01158 -0.01180 2.05124 A26 1.90059 -0.00074 0.00023 -0.00125 -0.00102 1.89957 A27 1.97087 -0.00082 -0.00069 -0.00522 -0.00590 1.96497 A28 1.93173 0.00259 0.00016 0.00757 0.00771 1.93944 A29 1.84274 0.00074 0.00058 0.00348 0.00406 1.84680 A30 1.87801 0.00015 0.00156 -0.00158 -0.00003 1.87798 A31 1.93520 -0.00197 -0.00167 -0.00310 -0.00476 1.93044 A32 1.94999 0.00025 -0.00007 0.00052 0.00045 1.95044 A33 1.91153 -0.00012 0.00003 -0.00124 -0.00121 1.91032 A34 1.93740 -0.00022 -0.00015 -0.00148 -0.00162 1.93577 A35 1.88007 -0.00004 -0.00059 0.00226 0.00167 1.88173 A36 1.88818 0.00001 0.00002 0.00015 0.00016 1.88834 A37 1.89497 0.00013 0.00077 -0.00009 0.00068 1.89564 A38 1.94167 0.00132 0.00031 0.00389 0.00420 1.94587 A39 1.92930 -0.00036 -0.00002 -0.00213 -0.00214 1.92715 A40 1.92104 -0.00003 -0.00012 0.00105 0.00092 1.92196 A41 1.89042 -0.00060 0.00010 -0.00301 -0.00291 1.88751 A42 1.88523 -0.00041 -0.00056 0.00041 -0.00016 1.88507 A43 1.89487 0.00005 0.00029 -0.00030 -0.00002 1.89486 A44 1.89747 0.00057 0.00162 0.00308 0.00470 1.90217 A45 2.00536 -0.00237 -0.00164 -0.00557 -0.00720 1.99816 A46 1.90021 0.00133 0.00027 0.00356 0.00382 1.90402 A47 1.84581 0.00037 -0.00041 0.00146 0.00106 1.84687 A48 1.87330 -0.00057 0.00065 -0.00112 -0.00047 1.87283 A49 1.93640 0.00071 -0.00031 -0.00118 -0.00149 1.93491 A50 1.95470 -0.00036 0.00113 -0.00380 -0.00267 1.95203 A51 1.90506 0.00031 0.00042 0.00024 0.00066 1.90572 A52 1.94103 -0.00056 -0.00173 0.00226 0.00054 1.94157 A53 1.87516 0.00024 -0.00021 0.00304 0.00284 1.87799 A54 1.89533 0.00029 0.00008 -0.00041 -0.00033 1.89500 A55 1.89037 0.00012 0.00034 -0.00125 -0.00091 1.88945 A56 1.93268 0.00003 -0.00143 0.00356 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-0.00042 0.00202 -0.01926 -0.01722 -2.21334 D179 1.92243 0.00006 0.00846 -0.02333 -0.01488 1.90755 D180 2.99171 -0.00044 -0.00027 -0.01637 -0.01664 2.97507 D181 0.94719 -0.00078 -0.00299 -0.01510 -0.01809 0.92910 D182 -1.21744 -0.00030 0.00345 -0.01918 -0.01574 -1.23319 D183 -3.12584 -0.00013 0.00191 -0.00860 -0.00669 -3.13254 D184 0.04302 -0.00002 0.00444 -0.00845 -0.00402 0.03901 D185 0.02208 0.00004 0.00015 -0.00248 -0.00232 0.01976 D186 -3.09224 0.00015 0.00268 -0.00232 0.00035 -3.09188 D187 3.08787 -0.00006 -0.00497 0.00172 -0.00324 3.08463 D188 -0.04170 -0.00016 -0.00153 -0.00240 -0.00393 -0.04563 D189 -0.02642 0.00005 -0.00245 0.00186 -0.00058 -0.02700 D190 3.12720 -0.00006 0.00099 -0.00226 -0.00127 3.12593 D191 -0.03934 0.00022 -0.00293 0.01173 0.00881 -0.03053 D192 3.05334 0.00025 -0.00780 0.01284 0.00507 3.05841 D193 3.11415 0.00012 0.00047 0.00766 0.00813 3.12229 D194 -0.07635 0.00015 -0.00440 0.00877 0.00440 -0.07195 D195 -0.01026 -0.00024 -0.01351 0.01968 0.00617 -0.00409 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0.99611 D214 -1.10340 0.00016 -0.00167 0.00575 0.00407 -1.09933 D215 3.09426 -0.00002 -0.00011 0.00035 0.00023 3.09449 D216 3.01225 -0.00002 0.00024 0.00269 0.00294 3.01519 D217 0.91472 0.00023 -0.00116 0.00618 0.00504 0.91975 D218 -1.17081 0.00005 0.00040 0.00079 0.00120 -1.16961 D219 3.12489 -0.00004 -0.00550 0.00529 -0.00022 3.12468 D220 1.03143 -0.00022 -0.00534 0.00356 -0.00179 1.02964 D221 -1.07777 -0.00006 -0.00463 0.00460 -0.00004 -1.07781 D222 1.03125 0.00004 -0.00353 -0.00184 -0.00537 1.02588 D223 -1.06222 -0.00014 -0.00338 -0.00357 -0.00694 -1.06916 D224 3.11177 0.00002 -0.00267 -0.00253 -0.00519 3.10658 D225 -0.98719 0.00012 -0.00347 -0.00425 -0.00772 -0.99491 D226 -3.08066 -0.00006 -0.00332 -0.00598 -0.00930 -3.08995 D227 1.09333 0.00010 -0.00261 -0.00494 -0.00755 1.08578 D228 -0.97360 -0.00038 -0.00010 -0.00497 -0.00507 -0.97867 D229 -3.07129 -0.00040 -0.00001 -0.00570 -0.00572 -3.07701 D230 1.12548 -0.00041 -0.00017 -0.00627 -0.00644 1.11904 D231 1.08232 -0.00002 -0.00015 0.00093 0.00078 1.08310 D232 -1.01537 -0.00004 -0.00006 0.00020 0.00014 -1.01524 D233 -3.10179 -0.00006 -0.00022 -0.00037 -0.00059 -3.10238 D234 3.11456 0.00046 -0.00133 0.00651 0.00518 3.11975 D235 1.01687 0.00044 -0.00124 0.00578 0.00454 1.02141 D236 -1.06954 0.00043 -0.00140 0.00521 0.00381 -1.06573 D237 -3.09378 -0.00075 -0.00165 -0.02201 -0.02368 -3.11747 D238 0.10338 -0.00184 -0.00727 -0.02521 -0.03248 0.07090 D239 0.03579 -0.00027 -0.00547 0.01692 0.01145 0.04724 D240 -3.05023 -0.00135 -0.01109 0.01372 0.00265 -3.04758 D241 3.11234 0.00071 -0.00247 0.02402 0.02155 3.13389 D242 -0.04851 0.00030 -0.00312 0.03162 0.02849 -0.02002 D243 -0.01771 0.00027 0.00125 -0.01342 -0.01217 -0.02988 D244 3.10463 -0.00014 0.00060 -0.00583 -0.00524 3.09939 D245 3.13613 -0.00028 0.00202 -0.00940 -0.00738 3.12875 D246 -0.02415 0.00010 0.00566 -0.00993 -0.00427 -0.02842 D247 -0.05716 0.00062 0.00722 -0.00668 0.00055 -0.05661 D248 3.06574 0.00099 0.01087 -0.00721 0.00367 3.06941 D249 -0.02305 -0.00006 -0.01798 0.00517 -0.01280 -0.03585 D250 -2.08371 0.00090 -0.01380 0.00470 -0.00910 -2.09281 D251 2.01896 0.00009 -0.01705 0.00294 -0.01411 2.00485 D252 -3.10985 -0.00108 -0.02351 0.00218 -0.02133 -3.13118 D253 1.11267 -0.00012 -0.01934 0.00171 -0.01763 1.09504 D254 -1.06785 -0.00093 -0.02258 -0.00005 -0.02263 -1.09048 D255 -3.13708 -0.00012 -0.00364 0.00168 -0.00196 -3.13904 D256 -0.00585 0.00008 -0.00156 -0.00056 -0.00211 -0.00797 D257 -0.01435 0.00026 0.00004 0.00116 0.00119 -0.01315 D258 3.11688 0.00046 0.00212 -0.00108 0.00104 3.11792 D259 -3.12464 -0.00007 -0.00085 0.00118 0.00032 -3.12432 D260 0.02484 -0.00009 -0.00287 0.00425 0.00138 0.02622 D261 0.00658 0.00014 0.00123 -0.00106 0.00017 0.00675 D262 -3.12712 0.00011 -0.00079 0.00201 0.00123 -3.12589 D263 -0.01300 -0.00009 0.00299 0.00272 0.00571 -0.00729 D264 -3.13636 0.00029 0.00353 -0.00431 -0.00079 -3.13715 D265 3.13644 -0.00011 0.00098 0.00580 0.00678 -3.13997 D266 0.01308 0.00027 0.00152 -0.00123 0.00027 0.01335 D267 0.15947 0.00054 -0.01292 0.05294 0.04002 0.19949 D268 -1.88090 0.00079 -0.01436 0.05529 0.04093 -1.83997 D269 2.21921 0.00060 -0.01043 0.04591 0.03549 2.25470 D270 -3.00118 0.00014 -0.01353 0.06038 0.04685 -2.95433 D271 1.24164 0.00039 -0.01497 0.06273 0.04776 1.28941 D272 -0.94143 0.00019 -0.01104 0.05335 0.04232 -0.89912 D273 -1.06328 -0.00056 -0.00066 -0.01136 -0.01203 -1.07531 D274 3.13379 -0.00060 -0.00206 -0.00987 -0.01193 3.12186 D275 1.04510 -0.00070 -0.00111 -0.01300 -0.01411 1.03098 D276 3.14132 0.00037 0.00235 -0.01123 -0.00888 3.13244 D277 1.05520 0.00033 0.00095 -0.00973 -0.00878 1.04642 D278 -1.03349 0.00023 0.00190 -0.01286 -0.01096 -1.04446 D279 1.11241 0.00036 0.00078 -0.00763 -0.00685 1.10556 D280 -0.97371 0.00032 -0.00062 -0.00613 -0.00675 -0.98046 D281 -3.06240 0.00022 0.00033 -0.00926 -0.00893 -3.07134 D282 -0.99062 -0.00036 -0.00086 0.00322 0.00236 -0.98826 D283 -3.08513 -0.00030 -0.00130 0.00448 0.00319 -3.08195 D284 1.10467 -0.00020 -0.00160 0.00563 0.00403 1.10871 D285 1.06974 -0.00003 -0.00049 0.00251 0.00202 1.07176 D286 -1.02478 0.00003 -0.00094 0.00378 0.00285 -1.02193 D287 -3.11815 0.00013 -0.00124 0.00493 0.00370 -3.11446 D288 3.09823 0.00019 -0.00059 0.00113 0.00054 3.09877 D289 1.00371 0.00025 -0.00103 0.00240 0.00137 1.00508 D290 -1.08966 0.00036 -0.00133 0.00355 0.00221 -1.08745 D291 -1.09466 0.00011 -0.00035 0.00558 0.00521 -1.08944 D292 3.09597 0.00006 -0.00012 0.00536 0.00523 3.10120 D293 0.99535 0.00013 0.00004 0.00711 0.00715 1.00250 D294 3.13684 0.00008 -0.00345 0.00895 0.00550 -3.14085 D295 1.04428 0.00003 -0.00321 0.00873 0.00552 1.04980 D296 -1.05634 0.00011 -0.00305 0.01048 0.00743 -1.04891 D297 1.10399 -0.00008 -0.00562 0.01185 0.00624 1.11023 D298 -0.98858 -0.00013 -0.00539 0.01164 0.00626 -0.98232 D299 -3.08919 -0.00006 -0.00522 0.01339 0.00817 -3.08102 D300 -0.98542 -0.00010 -0.00897 0.02217 0.01319 -0.97224 D301 -3.08349 -0.00008 -0.00985 0.02391 0.01406 -3.06943 D302 1.11447 -0.00007 -0.01022 0.02308 0.01285 1.12732 D303 1.08681 0.00006 -0.00633 0.01495 0.00862 1.09543 D304 -1.01126 0.00008 -0.00720 0.01669 0.00949 -1.00177 D305 -3.09649 0.00009 -0.00757 0.01586 0.00829 -3.08820 D306 3.12150 0.00005 -0.00568 0.01275 0.00708 3.12858 D307 1.02344 0.00008 -0.00656 0.01450 0.00795 1.03138 D308 -1.06179 0.00009 -0.00693 0.01367 0.00675 -1.05505 Item Value Threshold Converged? Maximum Force 0.005770 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.477928 0.001800 NO RMS Displacement 0.111454 0.001200 NO Predicted change in Energy=-1.262182D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 03:45:47 2017, MaxMem= 2147483648 cpu: 13.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.93D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.934012 -0.439115 0.700330 2 33 0 -1.733849 -0.010230 0.506426 3 32 0 0.127721 -0.563458 -1.068142 4 6 0 3.678988 -1.279515 0.186402 5 6 0 3.735839 -2.431150 -0.638780 6 6 0 4.990601 -2.963069 -0.973145 7 1 0 5.037519 -3.829738 -1.629611 8 6 0 6.167806 -2.415922 -0.472547 9 1 0 7.132029 -2.842328 -0.745059 10 6 0 6.099693 -1.338921 0.407948 11 1 0 7.015946 -0.941566 0.839367 12 6 0 4.874113 -0.758741 0.759264 13 6 0 2.504560 -3.140942 -1.194813 14 1 0 1.614866 -2.765871 -0.675168 15 6 0 2.531215 -4.660899 -0.938565 16 1 0 3.338808 -5.153546 -1.496320 17 1 0 1.579955 -5.103352 -1.263515 18 1 0 2.671105 -4.875869 0.128615 19 6 0 2.325184 -2.847041 -2.697970 20 1 0 2.259759 -1.769157 -2.891743 21 1 0 1.406980 -3.318539 -3.073718 22 1 0 3.179210 -3.242953 -3.265130 23 6 0 4.888696 0.324094 1.836007 24 1 0 3.952482 0.881552 1.791278 25 6 0 6.007151 1.368891 1.674837 26 1 0 7.002373 0.928705 1.824864 27 1 0 5.875859 2.157136 2.427682 28 1 0 5.976760 1.833477 0.682182 29 6 0 4.958282 -0.346020 3.225243 30 1 0 4.122871 -1.044425 3.364583 31 1 0 4.917114 0.412713 4.019537 32 1 0 5.896586 -0.907886 3.329390 33 6 0 2.236287 1.507941 0.296559 34 6 0 2.950582 1.974291 -0.836514 35 6 0 3.212088 3.346579 -0.945877 36 1 0 3.772929 3.705508 -1.807978 37 6 0 2.757830 4.254465 0.009147 38 1 0 2.981629 5.315292 -0.090922 39 6 0 1.977190 3.797381 1.068689 40 1 0 1.580641 4.509222 1.789824 41 6 0 1.688376 2.434955 1.222928 42 6 0 3.387607 1.086848 -1.997328 43 1 0 3.164323 0.049191 -1.749743 44 6 0 4.898517 1.174429 -2.277116 45 1 0 5.184849 2.195577 -2.565184 46 1 0 5.165683 0.499172 -3.101103 47 1 0 5.475781 0.882556 -1.394919 48 6 0 2.579846 1.424320 -3.266936 49 1 0 1.506178 1.278078 -3.090267 50 1 0 2.888914 0.770275 -4.094399 51 1 0 2.742318 2.466383 -3.574491 52 6 0 0.810003 2.010403 2.400668 53 1 0 0.466226 0.982686 2.222023 54 6 0 -0.466304 2.863177 2.536088 55 1 0 -0.235243 3.904787 2.796712 56 1 0 -1.099555 2.452015 3.333647 57 1 0 -1.044668 2.860731 1.603565 58 6 0 1.619942 2.003500 3.712161 59 1 0 2.474402 1.320018 3.641399 60 1 0 0.988899 1.684258 4.553411 61 1 0 2.001659 3.011256 3.927725 62 6 0 -3.008477 1.451146 -0.016350 63 6 0 -2.669872 2.507622 -0.899191 64 6 0 -3.679431 3.386460 -1.319319 65 1 0 -3.425611 4.178526 -2.021510 66 6 0 -4.984530 3.274064 -0.850374 67 1 0 -5.754690 3.961898 -1.196208 68 6 0 -5.285873 2.295463 0.092651 69 1 0 -6.291411 2.233672 0.505367 70 6 0 -4.315881 1.387343 0.538863 71 6 0 -1.266462 2.762899 -1.435575 72 1 0 -0.556372 2.121561 -0.903233 73 6 0 -0.813917 4.214426 -1.179647 74 1 0 -1.411058 4.927834 -1.763999 75 1 0 0.238812 4.325800 -1.466291 76 1 0 -0.909195 4.472996 -0.118210 77 6 0 -1.170535 2.427826 -2.935966 78 1 0 -1.365361 1.364033 -3.121843 79 1 0 -0.166814 2.663451 -3.311578 80 1 0 -1.902743 3.016037 -3.505990 81 6 0 -4.733617 0.431921 1.656492 82 1 0 -3.874889 -0.181549 1.944635 83 6 0 -2.855864 -1.602715 0.030745 84 6 0 -3.459184 -1.739306 -1.242777 85 6 0 -4.254207 -2.866951 -1.492259 86 1 0 -4.729711 -2.969335 -2.466591 87 6 0 -4.430509 -3.859982 -0.530410 88 1 0 -5.050290 -4.729073 -0.745349 89 6 0 -3.796751 -3.736865 0.703306 90 1 0 -3.918899 -4.518238 1.451319 91 6 0 -3.009712 -2.616452 1.006001 92 6 0 -3.250707 -0.757904 -2.391591 93 1 0 -2.607521 0.051154 -2.044424 94 6 0 -4.567858 -0.110026 -2.855429 95 1 0 -5.266330 -0.870660 -3.229980 96 1 0 -4.368989 0.602100 -3.667689 97 1 0 -5.045782 0.429519 -2.030795 98 6 0 -2.516626 -1.436599 -3.565470 99 1 0 -1.557746 -1.857316 -3.230944 100 1 0 -2.319095 -0.703712 -4.360190 101 1 0 -3.117720 -2.251464 -3.990917 102 6 0 -2.341810 -2.555662 2.377514 103 1 0 -1.935899 -1.543958 2.514434 104 6 0 -1.150212 -3.531802 2.448358 105 1 0 -1.491890 -4.567682 2.316866 106 1 0 -0.648122 -3.454308 3.422669 107 1 0 -0.419691 -3.308609 1.659527 108 6 0 -3.335801 -2.798023 3.529266 109 1 0 -4.172910 -2.090870 3.478394 110 1 0 -2.829014 -2.672556 4.495692 111 1 0 -3.746617 -3.815782 3.492339 112 6 0 -5.861717 -0.519736 1.222410 113 1 0 -6.119496 -1.198779 2.045976 114 1 0 -5.558572 -1.122274 0.360240 115 1 0 -6.763359 0.048615 0.955759 116 6 0 -5.135504 1.227396 2.916395 117 1 0 -4.320708 1.889458 3.237189 118 1 0 -5.371425 0.535969 3.737211 119 1 0 -6.022749 1.845646 2.725203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757981 0.0418088 0.0371567 Leave Link 202 at Sat Oct 7 03:45:48 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10992.2174762861 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3277766809 Hartrees. Nuclear repulsion after empirical dispersion term = 10991.8896996052 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 03:45:48 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.98D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8367322560 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1498 1501 1505 1515 1534 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 03:53:48 2017, MaxMem= 2147483648 cpu: 3799.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 03:53:49 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008720 -0.003239 -0.004730 Ang= -1.20 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26353597655 Leave Link 401 at Sat Oct 7 03:54:31 2017, MaxMem= 2147483648 cpu: 336.2 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19079659340 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19079659340 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-02 BMatP= 8.00D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.422 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.50D-04 MaxDP=8.43D-03 OVMax= 2.19D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-04 CP: 9.99D-01 E= -8421.22145480221 Delta-E= -0.030658208809 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22145480221 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 8.00D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.600D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.599D-02 0.994D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=8.90D-03 DE=-3.07D-02 OVMax= 4.38D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.48D-05 CP: 9.99D-01 9.76D-01 E= -8421.22050400879 Delta-E= 0.000950793416 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22145480221 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-03 BMatP= 6.08D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.133D-02 0.723D+00 0.278D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.396D-03 0.787D+00 0.214D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=7.92D-03 DE= 9.51D-04 OVMax= 4.10D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.18D-05 CP: 9.99D-01 9.88D-01 3.15D-01 E= -8421.22156703804 Delta-E= -0.001063029253 Rises=F Damp=F DIIS: error= 9.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22156703804 IErMin= 4 ErrMin= 9.85D-05 ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 6.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.472D+00 0.141D+00 0.388D+00 Coeff: -0.175D-02 0.472D+00 0.141D+00 0.388D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=2.39D-03 DE=-1.06D-03 OVMax= 1.08D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 4.60D-06 CP: 9.99D-01 9.92D-01 3.59D-01 3.97D-01 E= -8421.22160927520 Delta-E= -0.000042237152 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22160927520 IErMin= 5 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 2.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.256D+00 0.644D-01 0.326D+00 0.355D+00 Coeff: -0.111D-02 0.256D+00 0.644D-01 0.326D+00 0.355D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.33D-03 DE=-4.22D-05 OVMax= 6.47D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.69D-06 CP: 9.99D-01 9.93D-01 2.95D-01 5.77D-01 4.06D-01 E= -8421.22163124502 Delta-E= -0.000021969827 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22163124502 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03 0.973D-01 0.209D-01 0.161D+00 0.267D+00 0.454D+00 Coeff: -0.455D-03 0.973D-01 0.209D-01 0.161D+00 0.267D+00 0.454D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.62D-04 DE=-2.20D-05 OVMax= 1.26D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22308356961 Delta-E= -0.001452324585 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22308356961 IErMin= 1 ErrMin= 3.33D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.62D-04 DE=-1.45D-03 OVMax= 2.37D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -8421.22309514205 Delta-E= -0.000011572443 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22309514205 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01 0.900D+00 Coeff: 0.998D-01 0.900D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=8.62D-04 DE=-1.16D-05 OVMax= 4.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 1.03D+00 E= -8421.22308800667 Delta-E= 0.000007135382 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22309514205 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 4.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-02 0.713D+00 0.279D+00 Coeff: 0.753D-02 0.713D+00 0.279D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=9.33D-04 DE= 7.14D-06 OVMax= 4.55D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.04D+00 2.99D-01 E= -8421.22309553053 Delta-E= -0.000007523864 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22309553053 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 4.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-02 0.493D+00 0.229D+00 0.286D+00 Coeff: -0.675D-02 0.493D+00 0.229D+00 0.286D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.48D-04 DE=-7.52D-06 OVMax= 1.69D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.04D+00 5.06D-01 6.15D-01 E= -8421.22309644768 Delta-E= -0.000000917149 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22309644768 IErMin= 5 ErrMin= 6.00D-06 ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.234D+00 0.119D+00 0.239D+00 0.414D+00 Coeff: -0.648D-02 0.234D+00 0.119D+00 0.239D+00 0.414D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=9.84D-05 DE=-9.17D-07 OVMax= 4.94D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.04D+00 4.52D-01 7.09D-01 7.83D-01 E= -8421.22309655157 Delta-E= -0.000000103890 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22309655157 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 3.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.568D-01 0.353D-01 0.117D+00 0.337D+00 0.457D+00 Coeff: -0.312D-02 0.568D-01 0.353D-01 0.117D+00 0.337D+00 0.457D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.50D-05 DE=-1.04D-07 OVMax= 1.09D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.05D+00 4.64D-01 7.05D-01 9.09D-01 CP: 8.85D-01 E= -8421.22309657152 Delta-E= -0.000000019947 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22309657152 IErMin= 7 ErrMin= 5.16D-07 ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-03-0.417D-02 0.248D-02 0.300D-01 0.142D+00 0.289D+00 Coeff-Com: 0.541D+00 Coeff: -0.882D-03-0.417D-02 0.248D-02 0.300D-01 0.142D+00 0.289D+00 Coeff: 0.541D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=2.01D-05 DE=-1.99D-08 OVMax= 3.27D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 1.05D+00 4.67D-01 7.21D-01 9.17D-01 CP: 9.58D-01 8.29D-01 E= -8421.22309657359 Delta-E= -0.000000002077 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22309657359 IErMin= 8 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03-0.125D-01-0.388D-02 0.220D-02 0.480D-01 0.128D+00 Coeff-Com: 0.377D+00 0.461D+00 Coeff: -0.108D-03-0.125D-01-0.388D-02 0.220D-02 0.480D-01 0.128D+00 Coeff: 0.377D+00 0.461D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=7.79D-06 DE=-2.08D-09 OVMax= 1.75D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.05D+00 4.70D-01 7.23D-01 9.28D-01 CP: 9.41D-01 8.98D-01 7.78D-01 E= -8421.22309657394 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22309657394 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-04-0.702D-02-0.295D-02-0.490D-02 0.106D-02 0.218D-01 Coeff-Com: 0.138D+00 0.310D+00 0.544D+00 Coeff: 0.930D-04-0.702D-02-0.295D-02-0.490D-02 0.106D-02 0.218D-01 Coeff: 0.138D+00 0.310D+00 0.544D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.89D-06 DE=-3.49D-10 OVMax= 6.92D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.05D+00 4.70D-01 7.26D-01 9.31D-01 CP: 9.52D-01 8.84D-01 8.61D-01 9.66D-01 E= -8421.22309657494 Delta-E= -0.000000000993 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22309657494 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.267D-02-0.143D-02-0.454D-02-0.107D-01-0.149D-01 Coeff-Com: 0.123D-01 0.122D+00 0.421D+00 0.479D+00 Coeff: 0.113D-03-0.267D-02-0.143D-02-0.454D-02-0.107D-01-0.149D-01 Coeff: 0.123D-01 0.122D+00 0.421D+00 0.479D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=8.54D-07 DE=-9.93D-10 OVMax= 2.29D-06 SCF Done: E(UB97D) = -8421.22309657 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 = 0.000000000000E+00 KE= 8.403765664569D+03 PE=-4.199090796576D+04 EE= 1.417402950501D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0069, after 2.0000 Leave Link 502 at Sat Oct 7 04:10:55 2017, MaxMem= 2147483648 cpu: 7849.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 04:10:57 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 04:10:57 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 04:12:53 2017, MaxMem= 2147483648 cpu: 927.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.40749213D-02 1.00880666D-01-1.17042767D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000279521 -0.000451742 0.001136444 2 33 -0.000084520 -0.000073541 -0.000661763 3 32 0.001029859 -0.000493023 -0.000365051 4 6 -0.000093741 -0.000828135 -0.000401644 5 6 -0.000302025 0.000614327 0.000621779 6 6 0.000049187 -0.000218919 -0.000310005 7 1 -0.000079782 -0.000157919 -0.000087723 8 6 -0.000228154 -0.000008197 0.000005862 9 1 -0.000011856 0.000067536 0.000003477 10 6 -0.000359398 0.000270648 -0.000532387 11 1 0.000035958 0.000395207 -0.000133518 12 6 0.000727167 -0.000171718 -0.000685227 13 6 0.000001154 -0.000252318 -0.000400106 14 1 -0.000302774 0.000397627 -0.000178591 15 6 0.000119295 0.000161809 0.000175562 16 1 0.000145480 -0.000065178 0.000051184 17 1 -0.000002587 0.000071108 0.000011349 18 1 -0.000027231 0.000008685 -0.000039220 19 6 -0.000106976 0.000120317 0.000126356 20 1 0.000030897 -0.000691289 0.000488072 21 1 -0.000049126 0.000126980 -0.000017299 22 1 0.000011987 -0.000007301 -0.000009794 23 6 0.000770964 -0.000211659 0.000384333 24 1 0.000868265 -0.000292666 0.000394053 25 6 -0.000237362 0.000030890 -0.000023336 26 1 0.000214815 -0.000357314 0.000047206 27 1 -0.000129166 -0.000047080 0.000014895 28 1 0.000307901 0.000210386 -0.000297041 29 6 -0.000107748 -0.000111215 0.000005398 30 1 -0.000062215 -0.000042228 -0.000072341 31 1 -0.000074180 -0.000065591 -0.000082037 32 1 -0.000093215 0.000086647 0.000150769 33 6 -0.000093371 0.000742137 0.000152065 34 6 -0.000448710 0.000551980 -0.000324036 35 6 0.000188698 -0.001099891 -0.000013306 36 1 0.000234672 -0.000105559 0.000266037 37 6 0.000570543 0.000491176 -0.000157343 38 1 -0.000069732 -0.000086605 0.000064716 39 6 -0.000111134 -0.000279457 -0.000034355 40 1 0.000017643 0.000021645 0.000006143 41 6 0.000329806 -0.000102898 0.000273808 42 6 -0.000106479 0.000521469 -0.000113400 43 1 -0.000212209 0.000359781 0.000069932 44 6 0.000173339 0.000000712 -0.000234239 45 1 -0.000397734 0.000400621 -0.000062437 46 1 0.000036710 -0.000146352 -0.000073369 47 1 -0.000673922 0.000148224 0.000943691 48 6 0.000808406 -0.000010315 -0.000088611 49 1 -0.000479945 -0.000017966 0.000226282 50 1 -0.000007045 0.000097489 0.000051825 51 1 -0.000111681 -0.000108607 0.000094172 52 6 -0.000540417 0.000559981 -0.000031411 53 1 -0.000436586 -0.000125915 0.000325997 54 6 0.000104144 -0.000538322 -0.000608330 55 1 -0.000080120 0.000001733 -0.000046551 56 1 -0.000021709 0.000120569 -0.000149951 57 1 -0.000426384 -0.000263519 0.000769998 58 6 0.000400168 -0.000442780 -0.000151668 59 1 -0.000471543 0.000257239 -0.000431309 60 1 0.000044414 -0.000010345 -0.000031794 61 1 -0.000013347 -0.000013570 0.000138782 62 6 0.000899202 0.000145566 -0.000630677 63 6 0.000588848 0.000828533 0.000198310 64 6 0.000263948 -0.000324703 0.000285066 65 1 0.000162476 0.000283416 0.000051433 66 6 0.000219028 -0.000007881 -0.000092857 67 1 0.000024457 0.000062379 0.000007948 68 6 0.000102455 -0.000116643 -0.000135273 69 1 -0.000032843 -0.000093876 -0.000115497 70 6 -0.000522301 -0.000251081 -0.000458110 71 6 -0.000931569 -0.000003154 0.000110483 72 1 -0.000298251 0.000645132 0.000189186 73 6 -0.000342855 -0.000330853 0.000030703 74 1 -0.000288937 0.000064351 0.000129943 75 1 0.000043689 -0.000028029 0.000066941 76 1 -0.000057065 -0.000015983 -0.000119402 77 6 -0.000306324 0.000337403 -0.000326014 78 1 -0.000192185 -0.000554123 0.000095148 79 1 0.000242577 0.000022519 -0.000078329 80 1 0.000005301 -0.000017365 0.000064565 81 6 -0.000256189 -0.000248034 0.000128393 82 1 -0.000585143 0.000231937 -0.000399259 83 6 -0.000598188 -0.000507035 -0.000117527 84 6 -0.000334651 -0.000473726 -0.000826554 85 6 0.000211993 0.000512129 -0.000170556 86 1 -0.000050698 -0.000077743 0.000024723 87 6 -0.000164402 -0.000631881 -0.000445140 88 1 0.000036857 0.000061464 -0.000025845 89 6 -0.000100324 -0.000001360 0.000088935 90 1 -0.000119098 -0.000044116 -0.000092416 91 6 0.000805952 -0.000108237 0.001257814 92 6 -0.000048649 0.000176803 -0.000025793 93 1 0.000205297 0.000253889 0.000052702 94 6 -0.000080174 0.000200968 -0.000031102 95 1 0.000195211 0.000067628 -0.000059538 96 1 0.000072801 0.000075180 0.000023238 97 1 0.000048112 -0.000255083 0.000205396 98 6 0.000065762 0.000298125 0.000003045 99 1 0.000013763 0.000060440 -0.000031747 100 1 -0.000044087 -0.000015830 0.000074758 101 1 0.000076421 -0.000025696 0.000126653 102 6 0.000556566 0.000022166 0.000308954 103 1 0.000129493 0.000043081 0.000146695 104 6 0.000121693 -0.000080661 -0.000531397 105 1 0.000173523 0.000166582 -0.000098269 106 1 -0.000099195 -0.000065131 -0.000010851 107 1 0.000148926 -0.000164814 -0.000041686 108 6 -0.000359793 0.000272103 0.000014737 109 1 0.000230756 -0.000143723 -0.000035359 110 1 0.000017526 0.000132790 -0.000008588 111 1 -0.000048105 -0.000123868 0.000405691 112 6 -0.000009851 0.000339810 -0.000070834 113 1 0.000091886 0.000145008 0.000163053 114 1 -0.000064192 0.000081834 -0.000072848 115 1 -0.000042813 0.000046294 -0.000042713 116 6 -0.000071069 0.000126181 0.000531778 117 1 -0.000010013 -0.000037267 -0.000000115 118 1 0.000019086 0.000006946 0.000014708 119 1 -0.000161508 0.000099450 0.000142302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257814 RMS 0.000312274 Leave Link 716 at Sat Oct 7 04:12:53 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006054290 RMS 0.000631371 Search for a local minimum. Step number 25 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63137D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -4.13D-04 DEPred=-1.26D-03 R= 3.27D-01 Trust test= 3.27D-01 RLast= 2.92D-01 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00123 0.00226 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00231 0.00235 0.00236 0.00240 0.00244 Eigenvalues --- 0.00250 0.00261 0.00371 0.00391 0.00401 Eigenvalues --- 0.00412 0.00442 0.00464 0.00714 0.00956 Eigenvalues --- 0.01052 0.01084 0.01138 0.01234 0.01244 Eigenvalues --- 0.01257 0.01277 0.01301 0.01410 0.01496 Eigenvalues --- 0.01543 0.01723 0.01869 0.01904 0.01917 Eigenvalues --- 0.01993 0.02021 0.02103 0.02111 0.02113 Eigenvalues --- 0.02119 0.02122 0.02129 0.02135 0.02144 Eigenvalues --- 0.02151 0.02156 0.02160 0.02166 0.02186 Eigenvalues --- 0.02195 0.02199 0.02204 0.02232 0.02505 Eigenvalues --- 0.03036 0.03482 0.03606 0.03637 0.03643 Eigenvalues --- 0.03673 0.03730 0.03788 0.03861 0.03960 Eigenvalues --- 0.04685 0.04765 0.04819 0.04844 0.04869 Eigenvalues --- 0.04877 0.04903 0.04910 0.04937 0.05245 Eigenvalues --- 0.05308 0.05318 0.05375 0.05379 0.05408 Eigenvalues --- 0.05417 0.05435 0.05439 0.05445 0.05451 Eigenvalues --- 0.05456 0.05459 0.05461 0.05465 0.05471 Eigenvalues --- 0.05477 0.05484 0.05494 0.05529 0.05532 Eigenvalues --- 0.05543 0.05548 0.05549 0.05552 0.05553 Eigenvalues --- 0.05555 0.05567 0.05571 0.05580 0.05582 Eigenvalues --- 0.05587 0.05588 0.05588 0.05594 0.05623 Eigenvalues --- 0.05628 0.05641 0.05677 0.05860 0.06441 Eigenvalues --- 0.06903 0.07800 0.08442 0.09652 0.10315 Eigenvalues --- 0.11876 0.13097 0.13543 0.14121 0.14736 Eigenvalues --- 0.15291 0.15663 0.15833 0.15910 0.15948 Eigenvalues --- 0.15972 0.15989 0.15993 0.15993 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16012 0.16019 0.16020 0.16041 0.16043 Eigenvalues --- 0.16061 0.16077 0.16096 0.16162 0.16245 Eigenvalues --- 0.16412 0.16661 0.16881 0.16971 0.16976 Eigenvalues --- 0.17127 0.17367 0.17640 0.17865 0.18020 Eigenvalues --- 0.18323 0.18390 0.18470 0.18527 0.18975 Eigenvalues --- 0.19350 0.19420 0.21114 0.21970 0.22095 Eigenvalues --- 0.22135 0.22152 0.23295 0.23442 0.23471 Eigenvalues --- 0.23478 0.24115 0.24298 0.24580 0.24813 Eigenvalues --- 0.24870 0.24892 0.24927 0.25274 0.25606 Eigenvalues --- 0.26070 0.27359 0.28029 0.28098 0.28212 Eigenvalues --- 0.28263 0.28286 0.28314 0.28320 0.28342 Eigenvalues --- 0.28374 0.28400 0.28418 0.28458 0.28536 Eigenvalues --- 0.28555 0.28600 0.28660 0.29186 0.29366 Eigenvalues --- 0.29429 0.29558 0.29591 0.29767 0.30029 Eigenvalues --- 0.30362 0.31858 0.33210 0.33322 0.33756 Eigenvalues --- 0.33765 0.33779 0.33788 0.33790 0.33792 Eigenvalues --- 0.33798 0.33801 0.33806 0.33810 0.33811 Eigenvalues --- 0.33814 0.33824 0.33839 0.33843 0.33851 Eigenvalues --- 0.33856 0.33862 0.33875 0.33882 0.33884 Eigenvalues --- 0.33891 0.33892 0.33895 0.33898 0.33914 Eigenvalues --- 0.33920 0.33924 0.33929 0.33930 0.33941 Eigenvalues --- 0.33951 0.33962 0.33987 0.34016 0.34029 Eigenvalues --- 0.34038 0.34044 0.34046 0.34083 0.34105 Eigenvalues --- 0.34118 0.34146 0.34163 0.34188 0.34265 Eigenvalues --- 0.34308 0.34364 0.34376 0.34451 0.34490 Eigenvalues --- 0.34602 0.34791 0.34911 0.34915 0.34917 Eigenvalues --- 0.34920 0.34921 0.34940 0.34976 0.34995 Eigenvalues --- 0.35013 0.35028 0.35080 0.35147 0.35163 Eigenvalues --- 0.35494 0.36655 0.37630 0.38371 0.39427 Eigenvalues --- 0.39947 0.40508 0.41292 0.41950 0.42655 Eigenvalues --- 0.42960 0.43172 0.43523 0.45137 0.45159 Eigenvalues --- 0.45209 0.45295 0.45376 0.45494 0.45560 Eigenvalues --- 0.45621 0.46612 0.46782 0.46800 0.47006 Eigenvalues --- 0.55090 0.59307 0.69160 0.84887 1.18448 Eigenvalues --- 2.33807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-4.71482112D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.13D-04 SmlDif= 1.00D-05 RMS Error= 0.1562333901D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68670 0.31330 Iteration 1 RMS(Cart)= 0.12372111 RMS(Int)= 0.00560959 Iteration 2 RMS(Cart)= 0.01094459 RMS(Int)= 0.00004616 Iteration 3 RMS(Cart)= 0.00010293 RMS(Int)= 0.00002160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002160 ITry= 1 IFail=0 DXMaxC= 9.45D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78278 0.00120 0.00248 0.00223 0.00471 4.78748 R2 3.78669 -0.00093 0.00205 -0.00794 -0.00589 3.78080 R3 3.80085 -0.00111 -0.00340 -0.00306 -0.00646 3.79440 R4 4.72461 -0.00103 0.00004 -0.01312 -0.01308 4.71153 R5 3.79529 -0.00198 -0.00028 0.00175 0.00147 3.79676 R6 3.78945 0.00012 0.00056 -0.00397 -0.00341 3.78604 R7 2.67943 -0.00008 0.00028 -0.00160 -0.00132 2.67811 R8 2.69092 -0.00151 -0.00061 -0.00107 -0.00166 2.68926 R9 2.65180 0.00011 0.00035 -0.00095 -0.00060 2.65119 R10 2.88394 -0.00027 0.00000 -0.00050 -0.00050 2.88344 R11 2.05647 -0.00006 -0.00016 0.00039 0.00023 2.05670 R12 2.62922 0.00004 -0.00016 0.00123 0.00105 2.63027 R13 2.05782 0.00003 0.00003 -0.00006 -0.00003 2.05779 R14 2.63198 0.00006 -0.00006 0.00003 -0.00005 2.63193 R15 2.05584 -0.00027 -0.00035 0.00107 0.00072 2.05656 R16 2.64702 0.00086 0.00019 0.00026 0.00046 2.64747 R17 2.88585 0.00100 0.00063 -0.00081 -0.00018 2.88567 R18 2.07205 -0.00043 -0.00031 0.00084 0.00052 2.07257 R19 2.91327 0.00015 0.00078 -0.00143 -0.00065 2.91262 R20 2.91412 -0.00050 -0.00026 0.00008 -0.00018 2.91395 R21 2.07526 -0.00016 -0.00018 0.00026 0.00008 2.07534 R22 2.07548 0.00003 0.00005 -0.00003 0.00003 2.07551 R23 2.07410 -0.00003 0.00010 -0.00024 -0.00014 2.07396 R24 2.07325 0.00059 0.00056 -0.00088 -0.00032 2.07293 R25 2.07577 0.00004 -0.00007 0.00034 0.00027 2.07605 R26 2.07679 -0.00001 -0.00012 0.00025 0.00013 2.07692 R27 2.06080 0.00092 0.00042 -0.00148 -0.00105 2.05975 R28 2.90829 0.00007 0.00018 -0.00025 -0.00007 2.90822 R29 2.91770 0.00000 -0.00018 -0.00023 -0.00041 2.91729 R30 2.07589 -0.00029 -0.00030 0.00032 0.00002 2.07592 R31 2.07469 0.00002 -0.00005 0.00031 0.00026 2.07496 R32 2.07193 0.00023 0.00011 -0.00051 -0.00040 2.07153 R33 2.07448 -0.00008 0.00012 -0.00033 -0.00021 2.07428 R34 2.07722 -0.00002 -0.00003 0.00022 0.00019 2.07740 R35 2.07608 0.00013 0.00000 0.00002 0.00002 2.07610 R36 2.68018 -0.00061 -0.00222 0.00251 0.00030 2.68049 R37 2.68429 -0.00007 -0.00158 0.00193 0.00036 2.68465 R38 2.64799 0.00095 0.00031 0.00012 0.00043 2.64842 R39 2.88209 0.00033 -0.00017 0.00131 0.00114 2.88323 R40 2.05849 -0.00027 -0.00011 0.00018 0.00007 2.05856 R41 2.63390 -0.00006 -0.00048 0.00122 0.00073 2.63463 R42 2.05751 0.00008 0.00002 -0.00006 -0.00004 2.05746 R43 2.63273 -0.00015 0.00009 0.00012 0.00019 2.63293 R44 2.05625 0.00000 0.00003 0.00010 0.00014 2.05638 R45 2.64792 0.00007 -0.00008 0.00030 0.00021 2.64813 R46 2.89002 -0.00100 -0.00001 -0.00062 -0.00063 2.88939 R47 2.05962 0.00036 0.00010 0.00012 0.00023 2.05984 R48 2.90846 0.00059 0.00068 -0.00105 -0.00038 2.90808 R49 2.91427 -0.00009 -0.00033 -0.00030 -0.00062 2.91364 R50 2.07673 -0.00033 -0.00015 0.00008 -0.00007 2.07666 R51 2.07552 -0.00004 0.00000 -0.00016 -0.00016 2.07536 R52 2.06724 0.00117 0.00010 0.00093 0.00103 2.06827 R53 2.07471 -0.00040 0.00008 -0.00113 -0.00105 2.07366 R54 2.07697 0.00001 0.00003 0.00005 0.00008 2.07706 R55 2.07602 0.00008 0.00004 0.00018 0.00022 2.07623 R56 2.07552 -0.00024 0.00035 -0.00076 -0.00041 2.07511 R57 2.91197 -0.00011 0.00008 -0.00007 0.00001 2.91198 R58 2.91292 -0.00034 0.00041 -0.00099 -0.00057 2.91234 R59 2.07549 -0.00001 -0.00014 0.00038 0.00024 2.07573 R60 2.07540 -0.00007 0.00014 -0.00028 -0.00014 2.07526 R61 2.07363 -0.00090 0.00009 -0.00080 -0.00072 2.07292 R62 2.07204 0.00059 -0.00007 0.00130 0.00123 2.07327 R63 2.07683 -0.00001 0.00001 -0.00016 -0.00015 2.07668 R64 2.07676 0.00004 -0.00007 0.00019 0.00012 2.07689 R65 2.67929 -0.00165 -0.00024 -0.00116 -0.00140 2.67788 R66 2.68689 -0.00207 -0.00054 0.00011 -0.00042 2.68647 R67 2.65106 0.00056 0.00006 0.00064 0.00070 2.65176 R68 2.87985 0.00171 0.00057 -0.00105 -0.00048 2.87938 R69 2.05699 -0.00026 -0.00008 0.00012 0.00005 2.05704 R70 2.62925 0.00084 0.00016 -0.00061 -0.00045 2.62880 R71 2.05786 -0.00001 -0.00002 0.00004 0.00002 2.05788 R72 2.63057 0.00058 0.00028 -0.00023 0.00004 2.63061 R73 2.05734 -0.00010 0.00000 -0.00007 -0.00008 2.05726 R74 2.64877 0.00018 -0.00011 0.00031 0.00020 2.64896 R75 2.88852 0.00070 0.00017 0.00063 0.00080 2.88932 R76 2.06917 0.00062 -0.00025 0.00088 0.00063 2.06980 R77 2.91363 0.00042 0.00076 -0.00091 -0.00015 2.91348 R78 2.91082 0.00019 0.00075 -0.00173 -0.00098 2.90984 R79 2.07612 -0.00029 -0.00018 0.00034 0.00016 2.07627 R80 2.07251 -0.00006 0.00002 -0.00027 -0.00025 2.07226 R81 2.07232 -0.00011 0.00025 -0.00098 -0.00073 2.07159 R82 2.07368 -0.00057 -0.00034 0.00007 -0.00027 2.07341 R83 2.07359 -0.00018 0.00000 -0.00054 -0.00053 2.07306 R84 2.07616 -0.00002 -0.00012 0.00000 -0.00012 2.07604 R85 2.06732 0.00053 -0.00014 0.00174 0.00161 2.06892 R86 2.90716 0.00044 0.00003 0.00033 0.00035 2.90752 R87 2.91634 0.00042 -0.00023 0.00137 0.00113 2.91747 R88 2.67549 0.00101 0.00009 -0.00086 -0.00077 2.67472 R89 2.67412 0.00074 -0.00046 -0.00084 -0.00131 2.67281 R90 2.64959 -0.00002 0.00008 -0.00004 0.00004 2.64963 R91 2.88230 -0.00078 -0.00009 -0.00148 -0.00157 2.88073 R92 2.05790 -0.00006 -0.00002 0.00007 0.00004 2.05795 R93 2.63368 -0.00065 -0.00070 0.00097 0.00028 2.63396 R94 2.05767 0.00008 0.00000 0.00001 0.00002 2.05769 R95 2.63131 0.00009 -0.00022 0.00020 -0.00002 2.63129 R96 2.05710 -0.00009 -0.00001 -0.00019 -0.00020 2.05690 R97 2.64992 -0.00013 -0.00006 0.00034 0.00028 2.65020 R98 2.88506 -0.00031 0.00031 -0.00223 -0.00192 2.88314 R99 2.06040 -0.00029 0.00009 -0.00108 -0.00099 2.05941 R100 2.90906 0.00016 0.00064 -0.00150 -0.00085 2.90821 R101 2.91379 -0.00008 -0.00061 0.00041 -0.00020 2.91360 R102 2.07587 0.00018 0.00006 -0.00015 -0.00009 2.07579 R103 2.07564 -0.00007 -0.00004 -0.00004 -0.00008 2.07555 R104 2.06970 0.00029 -0.00034 0.00174 0.00141 2.07110 R105 2.07729 -0.00001 -0.00021 0.00060 0.00039 2.07768 R106 2.07674 -0.00004 -0.00004 0.00006 0.00003 2.07677 R107 2.07554 -0.00003 -0.00004 0.00016 0.00012 2.07566 R108 2.07617 -0.00006 -0.00001 0.00051 0.00050 2.07667 R109 2.91396 -0.00036 0.00009 -0.00019 -0.00010 2.91386 R110 2.91121 0.00024 0.00106 -0.00313 -0.00207 2.90915 R111 2.07619 0.00020 0.00012 0.00032 0.00044 2.07663 R112 2.07645 0.00005 0.00001 0.00032 0.00033 2.07678 R113 2.07503 0.00000 0.00014 0.00017 0.00032 2.07534 R114 2.07303 0.00027 -0.00027 0.00098 0.00071 2.07374 R115 2.07574 -0.00004 0.00000 -0.00049 -0.00048 2.07525 R116 2.07523 -0.00013 -0.00031 0.00020 -0.00010 2.07513 R117 2.07510 0.00023 0.00000 0.00014 0.00014 2.07524 R118 2.06861 0.00012 -0.00017 0.00063 0.00046 2.06908 R119 2.07619 -0.00005 0.00012 -0.00031 -0.00019 2.07600 R120 2.07451 0.00003 -0.00002 -0.00001 -0.00004 2.07447 R121 2.07652 0.00002 0.00005 -0.00014 -0.00008 2.07644 R122 2.07525 -0.00021 -0.00009 -0.00009 -0.00018 2.07508 A1 2.00609 -0.00118 0.00084 -0.00559 -0.00459 2.00150 A2 1.58534 0.00174 -0.00417 0.02161 0.01740 1.60274 A3 1.79634 -0.00605 -0.00411 -0.01945 -0.02355 1.77279 A4 2.05967 -0.00061 0.00032 0.01463 0.01501 2.07468 A5 1.66242 0.00180 0.00210 0.02425 0.02635 1.68877 A6 1.73250 -0.00141 -0.00265 -0.01067 -0.01347 1.71903 A7 1.65135 0.00197 -0.00099 0.00447 0.00349 1.65484 A8 2.12330 0.00217 0.00443 -0.00350 0.00080 2.12409 A9 2.06498 -0.00278 -0.00397 0.00367 -0.00042 2.06455 A10 2.09153 0.00069 0.00010 0.00160 0.00163 2.09316 A11 2.07419 -0.00023 -0.00042 0.00025 -0.00012 2.07407 A12 2.16211 -0.00004 0.00093 -0.00409 -0.00312 2.15899 A13 2.04689 0.00027 -0.00063 0.00384 0.00324 2.05013 A14 2.07621 0.00014 0.00032 -0.00030 0.00002 2.07623 A15 2.11971 -0.00006 0.00021 -0.00052 -0.00031 2.11940 A16 2.08720 -0.00007 -0.00052 0.00082 0.00030 2.08750 A17 2.10037 -0.00001 0.00013 -0.00065 -0.00051 2.09985 A18 2.08309 -0.00008 -0.00001 -0.00007 -0.00009 2.08300 A19 2.09937 0.00009 -0.00008 0.00072 0.00065 2.10002 A20 2.08512 -0.00028 -0.00101 0.00346 0.00245 2.08757 A21 2.11956 -0.00003 -0.00017 0.00020 0.00003 2.11959 A22 2.07848 0.00031 0.00119 -0.00368 -0.00250 2.07598 A23 2.07368 -0.00028 0.00025 -0.00089 -0.00062 2.07307 A24 2.15434 -0.00153 -0.00374 0.01096 0.00721 2.16155 A25 2.05124 0.00184 0.00370 -0.01025 -0.00657 2.04467 A26 1.89957 0.00026 0.00032 -0.00178 -0.00146 1.89811 A27 1.96497 0.00034 0.00185 -0.00375 -0.00190 1.96307 A28 1.93944 -0.00093 -0.00242 0.00596 0.00355 1.94299 A29 1.84680 -0.00038 -0.00127 0.00228 0.00101 1.84781 A30 1.87798 -0.00006 0.00001 -0.00106 -0.00105 1.87694 A31 1.93044 0.00077 0.00149 -0.00179 -0.00030 1.93014 A32 1.95044 -0.00007 -0.00014 -0.00006 -0.00021 1.95023 A33 1.91032 0.00009 0.00038 -0.00037 0.00001 1.91032 A34 1.93577 0.00003 0.00051 -0.00114 -0.00063 1.93514 A35 1.88173 -0.00003 -0.00052 0.00060 0.00007 1.88181 A36 1.88834 0.00001 -0.00005 0.00026 0.00021 1.88855 A37 1.89564 -0.00003 -0.00021 0.00080 0.00059 1.89623 A38 1.94587 -0.00090 -0.00132 0.00177 0.00046 1.94633 A39 1.92715 0.00012 0.00067 -0.00127 -0.00060 1.92656 A40 1.92196 0.00018 -0.00029 0.00101 0.00073 1.92269 A41 1.88751 0.00038 0.00091 -0.00171 -0.00080 1.88671 A42 1.88507 0.00030 0.00005 0.00039 0.00044 1.88552 A43 1.89486 -0.00005 0.00000 -0.00025 -0.00025 1.89461 A44 1.90217 0.00016 -0.00147 0.00500 0.00352 1.90569 A45 1.99816 -0.00052 0.00226 -0.00906 -0.00681 1.99135 A46 1.90402 0.00031 -0.00120 0.00505 0.00386 1.90789 A47 1.84687 -0.00010 -0.00033 -0.00146 -0.00179 1.84508 A48 1.87283 -0.00013 0.00015 -0.00243 -0.00228 1.87055 A49 1.93491 0.00028 0.00047 0.00304 0.00352 1.93843 A50 1.95203 0.00049 0.00084 -0.00071 0.00013 1.95216 A51 1.90572 0.00019 -0.00021 0.00137 0.00117 1.90688 A52 1.94157 -0.00071 -0.00017 -0.00279 -0.00296 1.93861 A53 1.87799 -0.00027 -0.00089 0.00243 0.00154 1.87953 A54 1.89500 0.00011 0.00010 0.00083 0.00094 1.89594 A55 1.88945 0.00019 0.00029 -0.00100 -0.00071 1.88874 A56 1.93482 -0.00007 -0.00067 0.00152 0.00085 1.93567 A57 1.92720 -0.00015 -0.00003 -0.00068 -0.00071 1.92649 A58 1.92385 0.00024 0.00023 0.00075 0.00098 1.92483 A59 1.89538 0.00011 0.00003 0.00084 0.00087 1.89626 A60 1.88868 -0.00007 0.00045 -0.00206 -0.00161 1.88707 A61 1.89284 -0.00006 0.00001 -0.00044 -0.00043 1.89240 A62 2.15840 -0.00349 -0.00182 -0.00504 -0.00692 2.15148 A63 2.02959 0.00298 0.00072 0.00433 0.00499 2.03458 A64 2.09519 0.00051 0.00104 0.00069 0.00172 2.09691 A65 2.06957 -0.00014 -0.00007 -0.00015 -0.00019 2.06938 A66 2.16645 -0.00197 -0.00209 -0.00011 -0.00223 2.16422 A67 2.04538 0.00212 0.00216 0.00079 0.00291 2.04830 A68 2.07207 0.00042 0.00026 0.00061 0.00086 2.07293 A69 2.12188 -0.00035 -0.00008 -0.00115 -0.00121 2.12067 A70 2.08915 -0.00007 -0.00018 0.00059 0.00040 2.08955 A71 2.09981 -0.00009 -0.00004 -0.00043 -0.00048 2.09933 A72 2.08290 0.00028 -0.00006 0.00127 0.00121 2.08411 A73 2.09987 -0.00017 0.00016 -0.00071 -0.00056 2.09931 A74 2.08701 0.00001 0.00005 0.00045 0.00049 2.08751 A75 2.11556 0.00004 -0.00032 0.00049 0.00017 2.11572 A76 2.08061 -0.00005 0.00027 -0.00092 -0.00066 2.07996 A77 2.07517 -0.00023 0.00002 -0.00135 -0.00130 2.07387 A78 2.14433 0.00064 -0.00157 0.00418 0.00262 2.14694 A79 2.06357 -0.00041 0.00141 -0.00277 -0.00135 2.06222 A80 1.89904 0.00018 -0.00090 0.00070 -0.00021 1.89883 A81 1.96769 -0.00005 -0.00024 0.00404 0.00380 1.97149 A82 1.92749 -0.00059 0.00040 -0.00228 -0.00188 1.92561 A83 1.87191 -0.00058 -0.00103 -0.00092 -0.00196 1.86996 A84 1.86299 0.00002 0.00050 -0.00159 -0.00109 1.86189 A85 1.93059 0.00101 0.00122 -0.00018 0.00104 1.93163 A86 1.93511 0.00066 0.00108 -0.00009 0.00100 1.93610 A87 1.91792 -0.00006 -0.00032 -0.00047 -0.00078 1.91714 A88 1.93505 -0.00016 -0.00051 0.00096 0.00045 1.93550 A89 1.88730 -0.00032 -0.00015 -0.00121 -0.00135 1.88594 A90 1.89845 -0.00022 -0.00035 0.00124 0.00089 1.89933 A91 1.88874 0.00009 0.00023 -0.00049 -0.00026 1.88848 A92 1.92901 -0.00048 -0.00045 -0.00138 -0.00183 1.92718 A93 1.92015 0.00003 0.00003 0.00052 0.00054 1.92070 A94 1.93969 -0.00013 0.00003 -0.00038 -0.00035 1.93934 A95 1.89324 0.00019 0.00026 -0.00079 -0.00053 1.89270 A96 1.89234 0.00028 0.00009 0.00115 0.00124 1.89358 A97 1.88821 0.00013 0.00007 0.00092 0.00099 1.88920 A98 1.89049 0.00018 -0.00016 0.00120 0.00105 1.89154 A99 1.97117 -0.00010 0.00105 -0.00391 -0.00286 1.96831 A100 1.93336 -0.00037 -0.00155 0.00291 0.00136 1.93472 A101 1.84718 0.00036 0.00082 0.00071 0.00154 1.84872 A102 1.87409 -0.00021 -0.00007 -0.00063 -0.00071 1.87338 A103 1.94218 0.00017 -0.00004 -0.00021 -0.00025 1.94194 A104 1.95136 -0.00015 -0.00010 0.00002 -0.00009 1.95127 A105 1.91156 -0.00011 0.00009 -0.00057 -0.00048 1.91108 A106 1.93974 0.00027 0.00035 0.00026 0.00061 1.94035 A107 1.87972 0.00015 -0.00041 0.00123 0.00082 1.88054 A108 1.89089 -0.00009 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D157 -3.12763 0.00002 0.00320 -0.00589 -0.00269 -3.13032 D158 1.06458 -0.00005 0.00299 -0.00525 -0.00226 1.06232 D159 1.03301 -0.00012 0.00219 -0.00332 -0.00113 1.03187 D160 -1.06650 -0.00010 0.00210 -0.00319 -0.00109 -1.06759 D161 3.12570 -0.00017 0.00189 -0.00255 -0.00066 3.12504 D162 3.04689 0.00028 0.00311 -0.00294 0.00017 3.04706 D163 0.94738 0.00030 0.00303 -0.00281 0.00022 0.94759 D164 -1.14360 0.00023 0.00282 -0.00218 0.00064 -1.14296 D165 3.01305 0.00057 0.00227 -0.01604 -0.01383 2.99922 D166 -0.12767 0.00029 0.00254 -0.02203 -0.01955 -0.14721 D167 -0.11987 -0.00001 0.00049 0.00194 0.00243 -0.11744 D168 3.02259 -0.00028 0.00076 -0.00406 -0.00328 3.01931 D169 -3.01989 -0.00046 0.00024 0.01176 0.01194 -3.00795 D170 0.17873 -0.00067 -0.00113 0.00754 0.00634 0.18507 D171 0.11362 0.00008 0.00191 -0.00495 -0.00303 0.11059 D172 -2.97094 -0.00012 0.00054 -0.00918 -0.00863 -2.97957 D173 -3.10853 -0.00003 -0.00076 0.00093 0.00018 -3.10835 D174 0.04367 -0.00015 -0.00211 0.00130 -0.00083 0.04284 D175 0.03226 0.00022 -0.00101 0.00649 0.00546 0.03772 D176 -3.09873 0.00010 -0.00237 0.00685 0.00446 -3.09427 D177 -0.16738 0.00047 0.00494 0.02911 0.03405 -0.13333 D178 -2.21334 0.00045 0.00540 0.02863 0.03402 -2.17932 D179 1.90755 0.00047 0.00466 0.03172 0.03638 1.94393 D180 2.97507 0.00020 0.00521 0.02322 0.02844 3.00350 D181 0.92910 0.00018 0.00567 0.02274 0.02841 0.95751 D182 -1.23319 0.00021 0.00493 0.02583 0.03077 -1.20242 D183 -3.13254 0.00008 0.00210 -0.00132 0.00078 -3.13175 D184 0.03901 0.00006 0.00126 -0.00149 -0.00022 0.03879 D185 0.01976 -0.00004 0.00073 -0.00094 -0.00022 0.01954 D186 -3.09188 -0.00006 -0.00011 -0.00111 -0.00122 -3.09311 D187 3.08463 0.00002 0.00101 0.00047 0.00148 3.08611 D188 -0.04563 -0.00001 0.00123 -0.00164 -0.00040 -0.04603 D189 -0.02700 0.00000 0.00018 0.00029 0.00046 -0.02654 D190 3.12593 -0.00003 0.00040 -0.00183 -0.00142 3.12451 D191 -0.03053 0.00004 -0.00276 0.00484 0.00207 -0.02847 D192 3.05841 0.00004 -0.00159 0.00880 0.00719 3.06560 D193 3.12229 0.00000 -0.00255 0.00276 0.00021 3.12250 D194 -0.07195 0.00000 -0.00138 0.00672 0.00533 -0.06662 D195 -0.00409 -0.00016 -0.00193 0.00646 0.00453 0.00044 D196 -2.08724 0.00015 -0.00061 0.00255 0.00193 -2.08531 D197 2.02504 -0.00014 -0.00283 0.00632 0.00349 2.02853 D198 -3.08981 -0.00026 -0.00324 0.00232 -0.00092 -3.09073 D199 1.11022 0.00005 -0.00192 -0.00160 -0.00352 1.10671 D200 -1.06068 -0.00024 -0.00414 0.00217 -0.00196 -1.06264 D201 -1.16853 -0.00015 -0.00551 0.01932 0.01381 -1.15472 D202 3.02143 -0.00015 -0.00471 0.01662 0.01191 3.03333 D203 0.93816 -0.00010 -0.00514 0.01811 0.01298 0.95114 D204 3.03876 -0.00002 -0.00421 0.01767 0.01346 3.05222 D205 0.94554 -0.00002 -0.00341 0.01496 0.01155 0.95709 D206 -1.13773 0.00004 -0.00384 0.01646 0.01262 -1.12511 D207 1.00310 0.00007 -0.00371 0.01551 0.01180 1.01490 D208 -1.09012 0.00008 -0.00290 0.01281 0.00990 -1.08022 D209 3.10980 0.00013 -0.00333 0.01430 0.01097 3.12077 D210 -1.09278 0.00016 0.00032 -0.04112 -0.04081 -1.13359 D211 3.09497 0.00014 -0.00034 -0.03938 -0.03972 3.05525 D212 1.00560 0.00018 0.00086 -0.04080 -0.03994 0.96567 D213 0.99611 -0.00007 -0.00062 -0.03746 -0.03808 0.95803 D214 -1.09933 -0.00008 -0.00127 -0.03571 -0.03699 -1.13632 D215 3.09449 -0.00005 -0.00007 -0.03714 -0.03721 3.05728 D216 3.01519 -0.00027 -0.00092 -0.03525 -0.03617 2.97902 D217 0.91975 -0.00029 -0.00158 -0.03350 -0.03508 0.88467 D218 -1.16961 -0.00025 -0.00038 -0.03493 -0.03530 -1.20491 D219 3.12468 -0.00038 0.00007 0.00017 0.00024 3.12491 D220 1.02964 -0.00038 0.00056 -0.00266 -0.00210 1.02753 D221 -1.07781 -0.00037 0.00001 -0.00076 -0.00075 -1.07856 D222 1.02588 0.00016 0.00168 -0.00176 -0.00008 1.02580 D223 -1.06916 0.00016 0.00217 -0.00459 -0.00241 -1.07158 D224 3.10658 0.00017 0.00163 -0.00269 -0.00106 3.10552 D225 -0.99491 0.00030 0.00242 -0.00234 0.00008 -0.99484 D226 -3.08995 0.00030 0.00291 -0.00517 -0.00226 -3.09221 D227 1.08578 0.00032 0.00236 -0.00327 -0.00090 1.08488 D228 -0.97867 0.00018 0.00159 0.00041 0.00200 -0.97667 D229 -3.07701 0.00020 0.00179 0.00037 0.00216 -3.07484 D230 1.11904 0.00022 0.00202 0.00024 0.00226 1.12130 D231 1.08310 -0.00004 -0.00024 0.00286 0.00261 1.08572 D232 -1.01524 -0.00002 -0.00004 0.00282 0.00277 -1.01246 D233 -3.10238 0.00000 0.00019 0.00268 0.00287 -3.09951 D234 3.11975 -0.00016 -0.00162 0.00829 0.00667 3.12642 D235 1.02141 -0.00014 -0.00142 0.00826 0.00683 1.02824 D236 -1.06573 -0.00012 -0.00119 0.00812 0.00693 -1.05880 D237 -3.11747 0.00016 0.00742 -0.02222 -0.01477 -3.13224 D238 0.07090 0.00016 0.01018 -0.04201 -0.03181 0.03909 D239 0.04724 -0.00023 -0.00359 -0.00437 -0.00794 0.03929 D240 -3.04758 -0.00023 -0.00083 -0.02415 -0.02498 -3.07256 D241 3.13389 -0.00002 -0.00675 0.03241 0.02566 -3.12363 D242 -0.02002 -0.00032 -0.00892 0.01495 0.00608 -0.01394 D243 -0.02988 0.00036 0.00381 0.01520 0.01902 -0.01086 D244 3.09939 0.00006 0.00164 -0.00225 -0.00056 3.09883 D245 3.12875 0.00003 0.00231 -0.00847 -0.00616 3.12259 D246 -0.02842 -0.00003 0.00134 -0.00848 -0.00714 -0.03556 D247 -0.05661 0.00009 -0.00017 0.00994 0.00977 -0.04684 D248 3.06941 0.00003 -0.00115 0.00993 0.00878 3.07819 D249 -0.03585 0.00014 0.00401 0.02864 0.03266 -0.00319 D250 -2.09281 0.00025 0.00285 0.03554 0.03839 -2.05442 D251 2.00485 0.00023 0.00442 0.03021 0.03464 2.03949 D252 -3.13118 0.00011 0.00668 0.00914 0.01582 -3.11536 D253 1.09504 0.00021 0.00552 0.01604 0.02155 1.11659 D254 -1.09048 0.00019 0.00709 0.01072 0.01780 -1.07268 D255 -3.13904 0.00008 0.00061 0.00596 0.00658 -3.13246 D256 -0.00797 0.00014 0.00066 0.01023 0.01088 0.00291 D257 -0.01315 0.00003 -0.00037 0.00596 0.00559 -0.00756 D258 3.11792 0.00008 -0.00033 0.01023 0.00990 3.12782 D259 -3.12432 -0.00001 -0.00010 -0.00329 -0.00337 -3.12769 D260 0.02622 0.00000 -0.00043 0.00107 0.00064 0.02687 D261 0.00675 0.00005 -0.00005 0.00097 0.00093 0.00769 D262 -3.12589 0.00005 -0.00038 0.00534 0.00495 -3.12094 D263 -0.00729 -0.00023 -0.00179 -0.01362 -0.01541 -0.02270 D264 -3.13715 0.00005 0.00025 0.00307 0.00338 -3.13378 D265 -3.13997 -0.00023 -0.00212 -0.00926 -0.01139 3.13183 D266 0.01335 0.00005 -0.00009 0.00744 0.00740 0.02075 D267 0.19949 0.00018 -0.01254 0.18503 0.17251 0.37200 D268 -1.83997 0.00054 -0.01282 0.19046 0.17761 -1.66236 D269 2.25470 0.00032 -0.01112 0.18217 0.17107 2.42576 D270 -2.95433 -0.00011 -0.01468 0.16769 0.15303 -2.80130 D271 1.28941 0.00025 -0.01496 0.17311 0.15812 1.44753 D272 -0.89912 0.00003 -0.01326 0.16483 0.15158 -0.74754 D273 -1.07531 0.00014 0.00377 -0.00551 -0.00173 -1.07704 D274 3.12186 0.00011 0.00374 -0.00609 -0.00234 3.11952 D275 1.03098 0.00019 0.00442 -0.00735 -0.00292 1.02806 D276 3.13244 0.00012 0.00278 0.00048 0.00325 3.13569 D277 1.04642 0.00009 0.00275 -0.00011 0.00264 1.04906 D278 -1.04446 0.00017 0.00343 -0.00137 0.00206 -1.04239 D279 1.10556 -0.00015 0.00215 -0.00062 0.00153 1.10708 D280 -0.98046 -0.00018 0.00212 -0.00120 0.00092 -0.97954 D281 -3.07134 -0.00010 0.00280 -0.00246 0.00034 -3.07100 D282 -0.98826 -0.00002 -0.00074 0.00257 0.00183 -0.98643 D283 -3.08195 -0.00006 -0.00100 0.00313 0.00213 -3.07981 D284 1.10871 -0.00006 -0.00126 0.00321 0.00194 1.11065 D285 1.07176 0.00003 -0.00063 0.00318 0.00254 1.07430 D286 -1.02193 0.00000 -0.00089 0.00374 0.00285 -1.01908 D287 -3.11446 0.00000 -0.00116 0.00382 0.00266 -3.11180 D288 3.09877 0.00013 -0.00017 0.00260 0.00243 3.10120 D289 1.00508 0.00009 -0.00043 0.00317 0.00274 1.00782 D290 -1.08745 0.00009 -0.00069 0.00324 0.00255 -1.08490 D291 -1.08944 -0.00025 -0.00163 0.02690 0.02527 -1.06417 D292 3.10120 -0.00037 -0.00164 0.02347 0.02184 3.12304 D293 1.00250 -0.00033 -0.00224 0.02313 0.02090 1.02340 D294 -3.14085 0.00017 -0.00172 0.03544 0.03372 -3.10713 D295 1.04980 0.00004 -0.00173 0.03201 0.03029 1.08009 D296 -1.04891 0.00008 -0.00233 0.03167 0.02935 -1.01955 D297 1.11023 0.00029 -0.00195 0.03697 0.03499 1.14522 D298 -0.98232 0.00017 -0.00196 0.03354 0.03156 -0.95076 D299 -3.08102 0.00021 -0.00256 0.03319 0.03062 -3.05040 D300 -0.97224 -0.00041 -0.00413 0.04049 0.03638 -0.93585 D301 -3.06943 -0.00037 -0.00440 0.04307 0.03868 -3.03075 D302 1.12732 -0.00029 -0.00403 0.04418 0.04017 1.16749 D303 1.09543 0.00003 -0.00270 0.03804 0.03534 1.13078 D304 -1.00177 0.00007 -0.00297 0.04062 0.03764 -0.96412 D305 -3.08820 0.00015 -0.00260 0.04173 0.03913 -3.04906 D306 3.12858 0.00030 -0.00222 0.04031 0.03807 -3.11653 D307 1.03138 0.00034 -0.00249 0.04289 0.04037 1.07176 D308 -1.05505 0.00042 -0.00211 0.04400 0.04186 -1.01318 Item Value Threshold Converged? Maximum Force 0.006054 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.945439 0.001800 NO RMS Displacement 0.128066 0.001200 NO Predicted change in Energy=-8.060825D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 04:12:56 2017, MaxMem= 2147483648 cpu: 18.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.27D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.926419 -0.470229 0.741201 2 33 0 -1.739309 -0.029317 0.490420 3 32 0 0.125711 -0.687983 -1.027495 4 6 0 3.683910 -1.290067 0.249323 5 6 0 3.764411 -2.441946 -0.572344 6 6 0 5.029833 -2.939780 -0.917508 7 1 0 5.094357 -3.807872 -1.570795 8 6 0 6.196535 -2.356507 -0.431786 9 1 0 7.169391 -2.757098 -0.712596 10 6 0 6.106734 -1.276055 0.442476 11 1 0 7.014407 -0.848920 0.864431 12 6 0 4.868520 -0.729049 0.803538 13 6 0 2.545167 -3.183105 -1.113028 14 1 0 1.655618 -2.842092 -0.569624 15 6 0 2.626917 -4.703810 -0.875638 16 1 0 3.440394 -5.162568 -1.453468 17 1 0 1.685221 -5.174116 -1.189179 18 1 0 2.793302 -4.925470 0.186283 19 6 0 2.321471 -2.878915 -2.608078 20 1 0 2.200797 -1.803264 -2.786122 21 1 0 1.418477 -3.388416 -2.971293 22 1 0 3.180778 -3.227144 -3.198216 23 6 0 4.873758 0.363114 1.870769 24 1 0 3.870788 0.780058 1.961595 25 6 0 5.792552 1.554299 1.546259 26 1 0 6.850080 1.258541 1.515846 27 1 0 5.682409 2.319519 2.325974 28 1 0 5.527357 2.005732 0.583166 29 6 0 5.234021 -0.259479 3.236709 30 1 0 4.546115 -1.077044 3.488163 31 1 0 5.181697 0.500300 4.029481 32 1 0 6.254179 -0.666503 3.212582 33 6 0 2.238053 1.458586 0.278330 34 6 0 2.945807 1.876920 -0.877564 35 6 0 3.240790 3.238899 -1.026421 36 1 0 3.799827 3.561408 -1.903993 37 6 0 2.825146 4.181320 -0.086823 38 1 0 3.078072 5.232551 -0.214670 39 6 0 2.051455 3.771637 0.997062 40 1 0 1.687673 4.510938 1.707878 41 6 0 1.731919 2.421265 1.192300 42 6 0 3.350474 0.943497 -2.014599 43 1 0 3.126693 -0.082697 -1.723059 44 6 0 4.854083 1.005984 -2.336226 45 1 0 5.142947 2.012846 -2.668512 46 1 0 5.092434 0.299860 -3.142883 47 1 0 5.452245 0.738235 -1.459640 48 6 0 2.511652 1.238611 -3.274177 49 1 0 1.444410 1.089575 -3.066995 50 1 0 2.805358 0.562440 -4.089418 51 1 0 2.659456 2.272645 -3.614853 52 6 0 0.870093 2.051039 2.399789 53 1 0 0.511839 1.021574 2.266831 54 6 0 -0.392693 2.925660 2.522048 55 1 0 -0.143585 3.974669 2.731985 56 1 0 -1.014923 2.557485 3.348651 57 1 0 -0.989885 2.890027 1.602607 58 6 0 1.700780 2.084221 3.697474 59 1 0 2.545874 1.386898 3.640526 60 1 0 1.078837 1.806192 4.559762 61 1 0 2.098519 3.094447 3.868172 62 6 0 -2.956347 1.470658 -0.062404 63 6 0 -2.601905 2.473192 -0.999099 64 6 0 -3.590078 3.368132 -1.436951 65 1 0 -3.324459 4.117973 -2.179987 66 6 0 -4.887129 3.323196 -0.936151 67 1 0 -5.641305 4.021298 -1.296372 68 6 0 -5.200350 2.398243 0.055907 69 1 0 -6.198344 2.390125 0.490776 70 6 0 -4.252561 1.476292 0.521379 71 6 0 -1.202588 2.659832 -1.572460 72 1 0 -0.506371 1.996564 -1.048039 73 6 0 -0.687500 4.095405 -1.347081 74 1 0 -1.278569 4.825635 -1.916801 75 1 0 0.358111 4.165923 -1.669941 76 1 0 -0.736317 4.364632 -0.285541 77 6 0 -1.157556 2.302770 -3.069632 78 1 0 -1.362586 1.237116 -3.231470 79 1 0 -0.165914 2.527486 -3.481448 80 1 0 -1.904444 2.884974 -3.626505 81 6 0 -4.679599 0.578823 1.683235 82 1 0 -3.835556 -0.052150 1.980069 83 6 0 -2.949214 -1.566626 0.058243 84 6 0 -3.522805 -1.723382 -1.226192 85 6 0 -4.369659 -2.817216 -1.454924 86 1 0 -4.827590 -2.932182 -2.436271 87 6 0 -4.618083 -3.763317 -0.461978 88 1 0 -5.272358 -4.610290 -0.662555 89 6 0 -4.017091 -3.620784 0.785948 90 1 0 -4.199643 -4.365664 1.558336 91 6 0 -3.191081 -2.523862 1.071012 92 6 0 -3.246497 -0.789825 -2.399210 93 1 0 -2.556444 -0.013903 -2.068427 94 6 0 -4.519254 -0.071388 -2.881218 95 1 0 -5.264428 -0.795197 -3.238189 96 1 0 -4.275576 0.606935 -3.709976 97 1 0 -4.961574 0.516461 -2.068841 98 6 0 -2.551594 -1.542490 -3.551503 99 1 0 -1.623209 -2.015933 -3.201115 100 1 0 -2.303308 -0.842612 -4.361613 101 1 0 -3.201498 -2.327249 -3.961673 102 6 0 -2.556337 -2.435691 2.455594 103 1 0 -2.254329 -1.392329 2.622404 104 6 0 -1.275135 -3.292073 2.507926 105 1 0 -1.514202 -4.346512 2.311464 106 1 0 -0.799914 -3.220082 3.496232 107 1 0 -0.556523 -2.955121 1.748875 108 6 0 -3.529885 -2.799005 3.591431 109 1 0 -4.445502 -2.198000 3.523104 110 1 0 -3.054817 -2.609169 4.563163 111 1 0 -3.813652 -3.859316 3.558796 112 6 0 -5.849050 -0.344999 1.300869 113 1 0 -6.118320 -0.986055 2.150876 114 1 0 -5.584769 -0.986626 0.453937 115 1 0 -6.732965 0.248597 1.030322 116 6 0 -5.030299 1.431887 2.921294 117 1 0 -4.189011 2.079007 3.201570 118 1 0 -5.270044 0.778122 3.771286 119 1 0 -5.901838 2.070620 2.725770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762397 0.0414475 0.0371878 Leave Link 202 at Sat Oct 7 04:12:56 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10995.1164341841 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3308842779 Hartrees. Nuclear repulsion after empirical dispersion term = 10994.7855499063 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 04:12:57 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.82D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8346226751 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1500 1508 1515 1531 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 04:20:22 2017, MaxMem= 2147483648 cpu: 3553.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 04:20:22 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.014383 -0.000043 0.005797 Ang= 1.78 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26253476122 Leave Link 401 at Sat Oct 7 04:21:05 2017, MaxMem= 2147483648 cpu: 343.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.15453857499 DIIS: error= 4.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.15453857499 IErMin= 1 ErrMin= 4.56D-03 ErrMax= 4.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.04D-04 MaxDP=1.56D-02 OVMax= 3.97D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.04D-04 CP: 9.99D-01 E= -8421.22226471511 Delta-E= -0.067726140118 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22226471511 IErMin= 2 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.557D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.556D-02 0.994D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=1.02D-02 DE=-6.77D-02 OVMax= 5.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.69D-05 CP: 9.99D-01 9.70D-01 E= -8421.21986491531 Delta-E= 0.002399799796 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22226471511 IErMin= 2 ErrMin= 2.38D-04 ErrMax= 7.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.197D-02 0.730D+00 0.272D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.529D-03 0.791D+00 0.209D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=1.04D-02 DE= 2.40D-03 OVMax= 4.98D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.57D-05 CP: 9.99D-01 9.86D-01 3.87D-01 E= -8421.22255197362 Delta-E= -0.002687058302 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22255197362 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.205D-02 0.466D+00 0.120D+00 0.416D+00 Coeff-En: 0.000D+00 0.260D+00 0.000D+00 0.740D+00 Coeff: -0.204D-02 0.466D+00 0.120D+00 0.416D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=3.61D-03 DE=-2.69D-03 OVMax= 1.77D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 8.50D-06 CP: 9.99D-01 9.91D-01 3.47D-01 2.12D-01 E= -8421.22263194643 Delta-E= -0.000079972815 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22263194643 IErMin= 5 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 4.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.125D-02 0.251D+00 0.456D-01 0.369D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.351D+00 0.649D+00 Coeff: -0.125D-02 0.250D+00 0.456D-01 0.369D+00 0.336D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=2.69D-03 DE=-8.00D-05 OVMax= 1.33D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.91D-06 CP: 9.99D-01 9.92D-01 2.89D-01 5.51D-01 3.88D-01 E= -8421.22269856760 Delta-E= -0.000066621167 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22269856760 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-03 0.952D-01 0.126D-01 0.187D+00 0.258D+00 0.448D+00 Coeff: -0.502D-03 0.952D-01 0.126D-01 0.187D+00 0.258D+00 0.448D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.82D-04 DE=-6.66D-05 OVMax= 2.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22425187109 Delta-E= -0.001553303493 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22425187109 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.82D-04 DE=-1.55D-03 OVMax= 1.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -8421.22425792282 Delta-E= -0.000006051727 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22425792282 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D+00 0.678D+00 Coeff: 0.322D+00 0.678D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=6.73D-04 DE=-6.05D-06 OVMax= 2.49D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 1.02D+00 E= -8421.22424817911 Delta-E= 0.000009743711 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22425792282 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01 0.615D+00 0.365D+00 Coeff: 0.205D-01 0.615D+00 0.365D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=4.91D-04 DE= 9.74D-06 OVMax= 2.55D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.04D+00 4.15D-01 E= -8421.22426247546 Delta-E= -0.000014296354 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22426247546 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.416D+00 0.270D+00 0.319D+00 Coeff: -0.578D-02 0.416D+00 0.270D+00 0.319D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=2.73D-04 DE=-1.43D-05 OVMax= 1.39D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.05D-07 CP: 1.00D+00 1.04D+00 5.14D-01 5.94D-01 E= -8421.22426322790 Delta-E= -0.000000752436 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22426322790 IErMin= 5 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-02 0.255D+00 0.170D+00 0.261D+00 0.321D+00 Coeff: -0.690D-02 0.255D+00 0.170D+00 0.261D+00 0.321D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=1.73D-04 DE=-7.52D-07 OVMax= 8.37D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.05D+00 4.73D-01 7.48D-01 5.30D-01 E= -8421.22426335490 Delta-E= -0.000000127005 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22426335490 IErMin= 6 ErrMin= 4.05D-06 ErrMax= 4.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.875D-01 0.605D-01 0.132D+00 0.319D+00 0.405D+00 Coeff: -0.404D-02 0.875D-01 0.605D-01 0.132D+00 0.319D+00 0.405D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.58D-05 DE=-1.27D-07 OVMax= 2.81D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.05D+00 4.89D-01 7.21D-01 6.81D-01 CP: 6.66D-01 E= -8421.22426339877 Delta-E= -0.000000043870 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22426339877 IErMin= 7 ErrMin= 9.26D-07 ErrMax= 9.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.667D-02 0.582D-02 0.335D-01 0.155D+00 0.268D+00 Coeff-Com: 0.533D+00 Coeff: -0.130D-02 0.667D-02 0.582D-02 0.335D-01 0.155D+00 0.268D+00 Coeff: 0.533D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=1.70D-05 DE=-4.39D-08 OVMax= 4.83D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 1.05D+00 4.87D-01 7.34D-01 6.92D-01 CP: 7.81D-01 9.16D-01 E= -8421.22426340257 Delta-E= -0.000000003794 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22426340257 IErMin= 8 ErrMin= 7.29D-07 ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03-0.125D-01-0.747D-02-0.452D-03 0.588D-01 0.122D+00 Coeff-Com: 0.400D+00 0.439D+00 Coeff: -0.176D-03-0.125D-01-0.747D-02-0.452D-03 0.588D-01 0.122D+00 Coeff: 0.400D+00 0.439D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=7.72D-06 DE=-3.79D-09 OVMax= 1.38D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.05D+00 4.89D-01 7.38D-01 7.04D-01 CP: 7.79D-01 9.54D-01 8.09D-01 E= -8421.22426340237 Delta-E= 0.000000000196 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22426340257 IErMin= 9 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04-0.949D-02-0.590D-02-0.739D-02 0.726D-02 0.229D-01 Coeff-Com: 0.159D+00 0.306D+00 0.527D+00 Coeff: 0.982D-04-0.949D-02-0.590D-02-0.739D-02 0.726D-02 0.229D-01 Coeff: 0.159D+00 0.306D+00 0.527D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=4.06D-06 DE= 1.96D-10 OVMax= 5.09D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.05D+00 4.90D-01 7.41D-01 7.06D-01 CP: 7.79D-01 9.70D-01 8.98D-01 9.43D-01 E= -8421.22426340335 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22426340335 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.341D-02-0.219D-02-0.583D-02-0.121D-01-0.218D-01 Coeff-Com: -0.440D-03 0.934D-01 0.390D+00 0.563D+00 Coeff: 0.132D-03-0.341D-02-0.219D-02-0.583D-02-0.121D-01-0.218D-01 Coeff: -0.440D-03 0.934D-01 0.390D+00 0.563D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=1.32D-06 DE=-9.75D-10 OVMax= 3.44D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 1.00D+00 1.05D+00 4.90D-01 7.42D-01 7.07D-01 CP: 7.84D-01 9.75D-01 9.33D-01 1.07D+00 1.03D+00 E= -8421.22426340317 Delta-E= 0.000000000182 Rises=F Damp=F DIIS: error= 5.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22426340335 IErMin=11 ErrMin= 5.59D-08 ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-04 0.558D-03 0.294D-03-0.207D-02-0.108D-01-0.247D-01 Coeff-Com: -0.535D-01-0.353D-01 0.113D+00 0.409D+00 0.604D+00 Coeff: 0.810D-04 0.558D-03 0.294D-03-0.207D-02-0.108D-01-0.247D-01 Coeff: -0.535D-01-0.353D-01 0.113D+00 0.409D+00 0.604D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=7.15D-07 DE= 1.82D-10 OVMax= 2.06D-06 SCF Done: E(UB97D) = -8421.22426340 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403790497500D+03 PE=-4.199672564700D+04 EE= 1.417692533619D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 04:42:46 2017, MaxMem= 2147483648 cpu: 9664.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 04:42:48 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 04:42:48 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 04:44:44 2017, MaxMem= 2147483648 cpu: 930.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.78185384D-03 1.13143818D-01-2.20350930D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000949633 -0.000500961 0.002259912 2 33 0.000108663 -0.001542214 0.001025305 3 32 0.001600926 -0.000463487 -0.000192976 4 6 -0.000558710 -0.001216262 -0.001074404 5 6 -0.000917100 0.000719784 0.000440323 6 6 0.000186458 -0.000062851 -0.000337067 7 1 -0.000251641 -0.000312934 0.000008843 8 6 -0.000283097 -0.000590333 0.000006875 9 1 -0.000021118 0.000033919 0.000025553 10 6 -0.000411105 0.000264715 -0.000747527 11 1 0.000013349 -0.000249853 0.000149410 12 6 0.001504607 0.001027577 -0.000195316 13 6 -0.000117230 0.000228291 -0.000351142 14 1 -0.000510195 0.000548390 -0.000170541 15 6 0.000341665 0.000387417 0.000106733 16 1 0.000311333 0.000009769 0.000068478 17 1 -0.000057014 0.000098503 0.000006387 18 1 -0.000075019 0.000051189 -0.000062147 19 6 -0.000602396 0.000404651 -0.000194651 20 1 -0.000387734 -0.000335520 0.000004934 21 1 -0.000030472 -0.000019862 0.000051957 22 1 -0.000018837 -0.000009536 0.000034116 23 6 0.000064446 -0.000159853 0.000356994 24 1 0.001446364 0.000622369 0.000836700 25 6 -0.000237738 -0.000415319 -0.000673868 26 1 -0.000002305 0.000670539 -0.000281254 27 1 -0.000118900 -0.000155043 0.000036631 28 1 0.000350132 0.000418650 0.000098782 29 6 -0.000175676 -0.000456818 -0.000021853 30 1 0.000166034 -0.000029811 -0.000095087 31 1 -0.000120346 -0.000068877 -0.000200247 32 1 0.000057716 0.000025983 0.000415136 33 6 -0.000268233 0.000153003 0.000512583 34 6 -0.000891519 0.000578997 0.000219813 35 6 0.000735380 -0.001025279 -0.000004622 36 1 0.000348614 -0.000153979 0.000344827 37 6 0.000311878 0.000677796 -0.000390234 38 1 0.000099529 -0.000099585 -0.000049884 39 6 -0.000428310 -0.000327777 -0.000062207 40 1 -0.000032846 -0.000025240 0.000000600 41 6 -0.000106879 -0.000087786 -0.000719922 42 6 0.000437334 0.000451360 -0.000403239 43 1 -0.000179370 -0.000384435 -0.000369974 44 6 -0.000131406 -0.000074136 0.000133265 45 1 -0.000452378 0.000395997 -0.000094837 46 1 0.000118219 -0.000040437 -0.000016244 47 1 -0.000280305 -0.000123148 0.000455808 48 6 0.000460900 -0.000307219 -0.000111392 49 1 -0.000064210 -0.000141102 0.000265677 50 1 -0.000014141 0.000078959 0.000062818 51 1 -0.000107800 -0.000085138 0.000017005 52 6 -0.000052444 0.000847054 -0.000361077 53 1 -0.000229253 0.000181713 -0.000064506 54 6 0.000103919 -0.000495225 -0.000345641 55 1 -0.000084254 0.000098371 0.000000756 56 1 0.000072222 0.000093503 -0.000012754 57 1 -0.000280463 0.000017996 0.000170467 58 6 0.000169453 -0.000518286 -0.000027984 59 1 -0.000111223 0.000101114 -0.000187819 60 1 -0.000003593 0.000004727 -0.000024287 61 1 -0.000078579 0.000076940 0.000127256 62 6 0.000685390 -0.000109168 -0.000721371 63 6 0.000476719 0.000824568 0.000380779 64 6 0.000127993 -0.000278661 0.000322290 65 1 0.000125072 0.000195768 -0.000000658 66 6 0.000046828 -0.000049157 -0.000019477 67 1 -0.000014046 0.000046870 -0.000007923 68 6 0.000122235 -0.000043617 0.000086646 69 1 -0.000046452 -0.000061719 -0.000061545 70 6 -0.000253073 -0.000180481 -0.000190199 71 6 -0.000568977 -0.000072361 0.000194799 72 1 -0.000102062 0.000375753 0.000082331 73 6 -0.000255370 -0.000259676 0.000292873 74 1 -0.000288904 0.000111058 0.000092735 75 1 -0.000137536 0.000053195 0.000015391 76 1 -0.000109928 -0.000177307 0.000111496 77 6 -0.000509774 0.000569768 -0.000794785 78 1 -0.000206031 -0.000626202 -0.000222011 79 1 0.000091255 0.000125853 -0.000136809 80 1 -0.000138075 -0.000046155 0.000185637 81 6 -0.000219069 -0.000307836 0.000082471 82 1 0.000725200 -0.000133560 -0.000802445 83 6 -0.001376931 0.000167580 -0.000934549 84 6 0.000049976 -0.000769393 -0.000042857 85 6 0.000257220 0.001036456 0.000229042 86 1 -0.000060129 -0.000041961 0.000067215 87 6 0.000019875 -0.000848776 -0.000972023 88 1 0.000019618 0.000098256 -0.000030414 89 6 0.000202600 -0.000457067 0.000218880 90 1 0.000282125 -0.000124783 -0.000865236 91 6 0.000055017 0.001402464 0.000839871 92 6 0.000052184 0.000493442 -0.000095772 93 1 -0.000154382 0.000096612 0.000328921 94 6 0.000250840 0.000175069 0.000109632 95 1 0.000165245 0.000111951 -0.000010199 96 1 0.000087242 -0.000013044 0.000067096 97 1 -0.000125707 -0.000121608 -0.000221859 98 6 -0.000018315 0.000013875 0.000111232 99 1 0.000147185 -0.000143580 0.000012788 100 1 0.000015863 0.000085514 0.000026364 101 1 -0.000035522 -0.000185141 0.000004456 102 6 0.000729929 -0.000196255 0.000196183 103 1 -0.000579795 0.000133081 0.000165391 104 6 0.000058090 -0.000082028 -0.000179916 105 1 0.000007929 0.000038366 0.000048599 106 1 -0.000036659 -0.000131820 -0.000012076 107 1 -0.000089254 -0.000086923 -0.000106492 108 6 -0.000542853 -0.000126675 0.000261883 109 1 0.000129300 0.000161906 0.000303369 110 1 0.000077467 0.000129327 0.000038214 111 1 -0.000340908 -0.000245837 0.000696508 112 6 0.000112391 0.000455531 0.000016921 113 1 0.000035662 0.000113907 0.000158055 114 1 -0.000070907 -0.000089020 0.000000168 115 1 0.000009525 0.000036364 -0.000031545 116 6 -0.000098659 0.000039120 0.000268468 117 1 0.000007897 -0.000009586 0.000005908 118 1 0.000042013 0.000092034 -0.000001156 119 1 -0.000101500 0.000044737 0.000039460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259912 RMS 0.000404118 Leave Link 716 at Sat Oct 7 04:44:45 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008801932 RMS 0.000830075 Search for a local minimum. Step number 26 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83007D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.17D-03 DEPred=-8.06D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.4142D-01 2.0223D+00 Trust test= 1.45D+00 RLast= 6.74D-01 DXMaxT set to 1.41D-01 ITU= 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00067 0.00226 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00233 0.00235 0.00237 0.00241 0.00243 Eigenvalues --- 0.00251 0.00267 0.00371 0.00390 0.00395 Eigenvalues --- 0.00410 0.00455 0.00472 0.00719 0.00970 Eigenvalues --- 0.01061 0.01091 0.01138 0.01234 0.01244 Eigenvalues --- 0.01268 0.01297 0.01315 0.01406 0.01420 Eigenvalues --- 0.01502 0.01699 0.01843 0.01902 0.01913 Eigenvalues --- 0.01956 0.02005 0.02104 0.02111 0.02113 Eigenvalues --- 0.02121 0.02122 0.02127 0.02135 0.02139 Eigenvalues --- 0.02152 0.02158 0.02163 0.02165 0.02184 Eigenvalues --- 0.02196 0.02198 0.02204 0.02282 0.02507 Eigenvalues --- 0.03116 0.03508 0.03585 0.03631 0.03633 Eigenvalues --- 0.03683 0.03722 0.03784 0.03915 0.04071 Eigenvalues --- 0.04708 0.04767 0.04822 0.04843 0.04868 Eigenvalues --- 0.04890 0.04895 0.04925 0.04941 0.05255 Eigenvalues --- 0.05313 0.05340 0.05378 0.05381 0.05407 Eigenvalues --- 0.05421 0.05428 0.05430 0.05444 0.05448 Eigenvalues --- 0.05453 0.05458 0.05464 0.05470 0.05476 Eigenvalues --- 0.05479 0.05484 0.05500 0.05523 0.05542 Eigenvalues --- 0.05543 0.05549 0.05552 0.05554 0.05556 Eigenvalues --- 0.05567 0.05568 0.05571 0.05578 0.05582 Eigenvalues --- 0.05587 0.05592 0.05594 0.05602 0.05616 Eigenvalues --- 0.05629 0.05642 0.05740 0.05892 0.06474 Eigenvalues --- 0.06881 0.07726 0.08292 0.09526 0.10062 Eigenvalues --- 0.11885 0.13084 0.13463 0.14063 0.14740 Eigenvalues --- 0.15524 0.15636 0.15741 0.15891 0.15941 Eigenvalues --- 0.15973 0.15992 0.15993 0.15994 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16013 0.16019 0.16020 0.16040 0.16056 Eigenvalues --- 0.16069 0.16085 0.16102 0.16186 0.16190 Eigenvalues --- 0.16508 0.16651 0.16861 0.16941 0.17046 Eigenvalues --- 0.17201 0.17535 0.17773 0.17990 0.18014 Eigenvalues --- 0.18273 0.18411 0.18453 0.18561 0.19012 Eigenvalues --- 0.19318 0.19472 0.21338 0.21967 0.22106 Eigenvalues --- 0.22133 0.22151 0.23272 0.23453 0.23471 Eigenvalues --- 0.23485 0.24104 0.24429 0.24585 0.24819 Eigenvalues --- 0.24876 0.24881 0.24931 0.25268 0.25809 Eigenvalues --- 0.26203 0.27781 0.28042 0.28113 0.28225 Eigenvalues --- 0.28264 0.28297 0.28316 0.28320 0.28339 Eigenvalues --- 0.28389 0.28410 0.28434 0.28466 0.28547 Eigenvalues --- 0.28578 0.28593 0.28626 0.29185 0.29335 Eigenvalues --- 0.29427 0.29553 0.29708 0.29763 0.30074 Eigenvalues --- 0.30385 0.31642 0.33174 0.33747 0.33757 Eigenvalues --- 0.33771 0.33779 0.33786 0.33790 0.33794 Eigenvalues --- 0.33799 0.33802 0.33807 0.33809 0.33813 Eigenvalues --- 0.33820 0.33824 0.33836 0.33840 0.33851 Eigenvalues --- 0.33856 0.33871 0.33878 0.33879 0.33885 Eigenvalues --- 0.33891 0.33893 0.33895 0.33908 0.33911 Eigenvalues --- 0.33918 0.33924 0.33928 0.33931 0.33947 Eigenvalues --- 0.33952 0.33960 0.34001 0.34012 0.34025 Eigenvalues --- 0.34036 0.34044 0.34045 0.34089 0.34102 Eigenvalues --- 0.34128 0.34145 0.34160 0.34181 0.34265 Eigenvalues --- 0.34309 0.34353 0.34397 0.34451 0.34570 Eigenvalues --- 0.34743 0.34788 0.34896 0.34915 0.34919 Eigenvalues --- 0.34921 0.34921 0.34925 0.34992 0.34995 Eigenvalues --- 0.35021 0.35024 0.35082 0.35145 0.35154 Eigenvalues --- 0.36262 0.36929 0.38203 0.38626 0.39427 Eigenvalues --- 0.39922 0.40574 0.41530 0.42607 0.42869 Eigenvalues --- 0.42986 0.43212 0.44650 0.45133 0.45159 Eigenvalues --- 0.45232 0.45353 0.45486 0.45551 0.45591 Eigenvalues --- 0.45809 0.46611 0.46784 0.46986 0.46997 Eigenvalues --- 0.52061 0.61753 0.71833 0.90380 1.17988 Eigenvalues --- 2.41975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-6.74751839D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 4.13D-04 SmlDif= 1.00D-05 RMS Error= 0.2299761008D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.77721 -0.31320 0.53599 Iteration 1 RMS(Cart)= 0.15320069 RMS(Int)= 0.01448559 Iteration 2 RMS(Cart)= 0.05255338 RMS(Int)= 0.00185581 Iteration 3 RMS(Cart)= 0.00313675 RMS(Int)= 0.00007108 Iteration 4 RMS(Cart)= 0.00000834 RMS(Int)= 0.00007092 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007092 ITry= 1 IFail=0 DXMaxC= 1.75D+00 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78748 -0.00011 0.00319 0.00326 0.00645 4.79393 R2 3.78080 0.00134 0.00482 -0.01037 -0.00555 3.77525 R3 3.79440 0.00029 -0.00437 -0.00386 -0.00823 3.78617 R4 4.71153 -0.00039 0.00298 -0.02223 -0.01926 4.69227 R5 3.79676 -0.00065 -0.00081 0.00218 0.00137 3.79813 R6 3.78604 0.00007 0.00171 -0.00812 -0.00641 3.77963 R7 2.67811 0.00244 0.00077 -0.00057 0.00024 2.67836 R8 2.68926 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0.00179 -3.10657 D174 0.04284 -0.00015 -0.00343 0.00355 0.00011 0.04296 D175 0.03772 0.00037 -0.00295 0.01311 0.01017 0.04788 D176 -3.09427 0.00032 -0.00505 0.01353 0.00850 -3.08577 D177 -0.13333 0.00056 0.00087 0.04715 0.04802 -0.08532 D178 -2.17932 0.00080 0.00165 0.04726 0.04890 -2.13042 D179 1.94393 0.00070 -0.00013 0.04877 0.04864 1.99257 D180 3.00350 0.00007 0.00258 0.03656 0.03915 3.04265 D181 0.95751 0.00032 0.00336 0.03667 0.04003 0.99755 D182 -1.20242 0.00022 0.00158 0.03818 0.03977 -1.16264 D183 -3.13175 0.00007 0.00341 -0.00303 0.00039 -3.13137 D184 0.03879 0.00004 0.00220 -0.00450 -0.00230 0.03649 D185 0.01954 0.00002 0.00130 -0.00258 -0.00129 0.01825 D186 -3.09311 -0.00002 0.00008 -0.00406 -0.00397 -3.09708 D187 3.08611 0.00008 0.00141 0.00222 0.00362 3.08972 D188 -0.04603 0.00003 0.00220 -0.00232 -0.00014 -0.04617 D189 -0.02654 0.00004 0.00021 0.00071 0.00091 -0.02563 D190 3.12451 -0.00001 0.00100 -0.00384 -0.00284 3.12167 D191 -0.02847 0.00005 -0.00518 0.00995 0.00476 -0.02370 D192 3.06560 0.00020 -0.00432 0.01691 0.01256 3.07816 D193 3.12250 0.00000 -0.00441 0.00546 0.00105 3.12355 D194 -0.06662 0.00015 -0.00354 0.01242 0.00885 -0.05777 D195 0.00044 -0.00026 -0.00432 0.00186 -0.00245 -0.00201 D196 -2.08531 0.00006 -0.00148 -0.00350 -0.00498 -2.09029 D197 2.02853 -0.00008 -0.00562 0.00221 -0.00340 2.02513 D198 -3.09073 -0.00041 -0.00534 -0.00520 -0.01054 -3.10127 D199 1.10671 -0.00009 -0.00250 -0.01056 -0.01307 1.09364 D200 -1.06264 -0.00022 -0.00664 -0.00484 -0.01148 -1.07413 D201 -1.15472 -0.00048 -0.01251 0.02934 0.01683 -1.13789 D202 3.03333 -0.00043 -0.01071 0.02563 0.01492 3.04826 D203 0.95114 -0.00035 -0.01168 0.02736 0.01568 0.96682 D204 3.05222 -0.00002 -0.01020 0.02840 0.01820 3.07041 D205 0.95709 0.00003 -0.00840 0.02469 0.01629 0.97338 D206 -1.12511 0.00011 -0.00938 0.02642 0.01705 -1.10806 D207 1.01490 0.00027 -0.00898 0.02645 0.01747 1.03237 D208 -1.08022 0.00032 -0.00717 0.02273 0.01556 -1.06466 D209 3.12077 0.00039 -0.00815 0.02447 0.01632 3.13709 D210 -1.13359 0.00018 0.00963 -0.06626 -0.05663 -1.19021 D211 3.05525 0.00015 0.00827 -0.06372 -0.05545 2.99980 D212 0.96567 0.00026 0.01037 -0.06536 -0.05498 0.91068 D213 0.95803 0.00004 0.00742 -0.06227 -0.05485 0.90318 D214 -1.13632 0.00002 0.00606 -0.05973 -0.05367 -1.18999 D215 3.05728 0.00013 0.00816 -0.06137 -0.05320 3.00408 D216 2.97902 -0.00031 0.00648 -0.05855 -0.05207 2.92694 D217 0.88467 -0.00034 0.00512 -0.05601 -0.05090 0.83377 D218 -1.20491 -0.00023 0.00722 -0.05765 -0.05043 -1.25534 D219 3.12491 -0.00031 0.00006 -0.00126 -0.00119 3.12372 D220 1.02753 -0.00030 0.00143 -0.00597 -0.00453 1.02300 D221 -1.07856 -0.00027 0.00019 -0.00253 -0.00234 -1.08090 D222 1.02580 0.00013 0.00289 -0.00500 -0.00211 1.02369 D223 -1.07158 0.00014 0.00426 -0.00970 -0.00545 -1.07702 D224 3.10552 0.00017 0.00302 -0.00627 -0.00325 3.10226 D225 -0.99484 0.00015 0.00412 -0.00384 0.00028 -0.99455 D226 -3.09221 0.00016 0.00549 -0.00854 -0.00306 -3.09527 D227 1.08488 0.00019 0.00425 -0.00511 -0.00086 1.08402 D228 -0.97667 0.00014 0.00227 -0.00567 -0.00340 -0.98006 D229 -3.07484 0.00013 0.00258 -0.00588 -0.00330 -3.07814 D230 1.12130 0.00016 0.00295 -0.00576 -0.00280 1.11849 D231 1.08572 0.00001 -0.00100 -0.00029 -0.00129 1.08443 D232 -1.01246 0.00000 -0.00069 -0.00050 -0.00119 -1.01365 D233 -3.09951 0.00003 -0.00032 -0.00037 -0.00070 -3.10020 D234 3.12642 -0.00018 -0.00426 0.00562 0.00135 3.12777 D235 1.02824 -0.00019 -0.00396 0.00541 0.00145 1.02969 D236 -1.05880 -0.00016 -0.00359 0.00554 0.00195 -1.05686 D237 -3.13224 0.00015 0.01598 -0.03150 -0.01546 3.13549 D238 0.03909 -0.00003 0.02449 -0.05114 -0.02665 0.01244 D239 0.03929 -0.00004 -0.00437 -0.00847 -0.01281 0.02648 D240 -3.07256 -0.00023 0.00414 -0.02812 -0.02400 -3.09656 D241 -3.12363 -0.00027 -0.01727 0.04361 0.02625 -3.09738 D242 -0.01394 -0.00064 -0.01662 0.01515 -0.00130 -0.01524 D243 -0.01086 -0.00006 0.00229 0.02135 0.02361 0.01274 D244 3.09883 -0.00043 0.00293 -0.00712 -0.00395 3.09488 D245 3.12259 0.00000 0.00533 -0.00977 -0.00445 3.11814 D246 -0.03556 0.00011 0.00388 -0.00907 -0.00522 -0.04078 D247 -0.04684 0.00018 -0.00247 0.00850 0.00600 -0.04084 D248 3.07819 0.00029 -0.00392 0.00920 0.00523 3.08342 D249 -0.00319 0.00006 -0.00041 0.00852 0.00812 0.00492 D250 -2.05442 0.00002 -0.00367 0.01488 0.01121 -2.04321 D251 2.03949 0.00005 -0.00016 0.00727 0.00712 2.04661 D252 -3.11536 -0.00012 0.00791 -0.01084 -0.00294 -3.11830 D253 1.11659 -0.00016 0.00465 -0.00448 0.00016 1.11675 D254 -1.07268 -0.00014 0.00816 -0.01209 -0.00393 -1.07661 D255 -3.13246 -0.00001 -0.00041 0.00957 0.00918 -3.12328 D256 0.00291 -0.00006 -0.00129 0.01357 0.01225 0.01516 D257 -0.00756 0.00010 -0.00189 0.01029 0.00842 0.00086 D258 3.12782 0.00005 -0.00276 0.01429 0.01148 3.13930 D259 -3.12769 0.00018 0.00058 -0.00174 -0.00107 -3.12876 D260 0.02687 -0.00004 -0.00088 -0.00020 -0.00103 0.02583 D261 0.00769 0.00013 -0.00030 0.00226 0.00199 0.00968 D262 -3.12094 -0.00009 -0.00176 0.00380 0.00203 -3.11891 D263 -0.02270 0.00011 0.00037 -0.01702 -0.01664 -0.03933 D264 -3.13378 0.00054 -0.00033 0.01089 0.01077 -3.12300 D265 3.13183 -0.00010 -0.00110 -0.01539 -0.01652 3.11531 D266 0.02075 0.00033 -0.00179 0.01252 0.01089 0.03164 D267 0.37200 -0.00007 -0.05988 0.29291 0.23308 0.60508 D268 -1.66236 0.00047 -0.06151 0.31010 0.24852 -1.41384 D269 2.42576 0.00059 -0.05713 0.28669 0.22961 2.65537 D270 -2.80130 -0.00050 -0.05920 0.26422 0.20505 -2.59625 D271 1.44753 0.00005 -0.06083 0.28142 0.22049 1.66802 D272 -0.74754 0.00016 -0.05645 0.25800 0.20158 -0.54596 D273 -1.07704 -0.00005 0.00683 0.00659 0.01342 -1.06362 D274 3.11952 -0.00010 0.00692 0.00573 0.01264 3.13216 D275 1.02806 0.00001 0.00821 0.00453 0.01274 1.04080 D276 3.13569 0.00011 0.00403 0.01361 0.01765 -3.12984 D277 1.04906 0.00005 0.00412 0.01275 0.01687 1.06594 D278 -1.04239 0.00017 0.00541 0.01155 0.01697 -1.02542 D279 1.10708 0.00008 0.00333 0.01379 0.01712 1.12420 D280 -0.97954 0.00003 0.00342 0.01293 0.01634 -0.96320 D281 -3.07100 0.00014 0.00471 0.01172 0.01643 -3.05456 D282 -0.98643 -0.00005 -0.00167 0.00156 -0.00012 -0.98655 D283 -3.07981 -0.00002 -0.00218 0.00299 0.00080 -3.07901 D284 1.11065 0.00000 -0.00260 0.00386 0.00126 1.11192 D285 1.07430 -0.00011 -0.00165 0.00065 -0.00100 1.07330 D286 -1.01908 -0.00009 -0.00216 0.00208 -0.00008 -1.01916 D287 -3.11180 -0.00006 -0.00257 0.00295 0.00038 -3.11142 D288 3.10120 0.00007 -0.00083 0.00185 0.00102 3.10222 D289 1.00782 0.00010 -0.00134 0.00328 0.00194 1.00976 D290 -1.08490 0.00012 -0.00175 0.00416 0.00240 -1.08250 D291 -1.06417 -0.00083 -0.00842 0.02374 0.01537 -1.04880 D292 3.12304 -0.00086 -0.00767 0.01765 0.01004 3.13308 D293 1.02340 -0.00079 -0.00849 0.01800 0.00958 1.03298 D294 -3.10713 0.00002 -0.01046 0.04450 0.03401 -3.07312 D295 1.08009 -0.00001 -0.00971 0.03840 0.02868 1.10877 D296 -1.01955 0.00006 -0.01052 0.03875 0.02822 -0.99133 D297 1.14522 0.00069 -0.01114 0.05521 0.04402 1.18924 D298 -0.95076 0.00066 -0.01039 0.04912 0.03869 -0.91206 D299 -3.05040 0.00073 -0.01120 0.04947 0.03823 -3.01216 D300 -0.93585 -0.00032 -0.01517 0.11768 0.10260 -0.83325 D301 -3.03075 -0.00030 -0.01615 0.12251 0.10645 -2.92430 D302 1.16749 0.00003 -0.01584 0.12814 0.11242 1.27992 D303 1.13078 0.00032 -0.01250 0.11331 0.10080 1.23158 D304 -0.96412 0.00034 -0.01347 0.11814 0.10465 -0.85947 D305 -3.04906 0.00067 -0.01316 0.12377 0.11062 -2.93844 D306 -3.11653 -0.00002 -0.01228 0.10850 0.09613 -3.02040 D307 1.07176 0.00000 -0.01325 0.11334 0.09998 1.17173 D308 -1.01318 0.00033 -0.01294 0.11897 0.10595 -0.90724 Item Value Threshold Converged? Maximum Force 0.008802 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 1.750661 0.001800 NO RMS Displacement 0.189334 0.001200 NO Predicted change in Energy=-1.537002D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 04:44:46 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.09D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.889533 -0.503376 0.798733 2 33 0 -1.748823 -0.030936 0.484688 3 32 0 0.097226 -0.842015 -0.964364 4 6 0 3.674681 -1.280151 0.350425 5 6 0 3.831295 -2.416616 -0.481878 6 6 0 5.128470 -2.828326 -0.823380 7 1 0 5.253175 -3.679659 -1.489882 8 6 0 6.254108 -2.176602 -0.324535 9 1 0 7.251767 -2.510452 -0.605579 10 6 0 6.089624 -1.111833 0.557075 11 1 0 6.961811 -0.622912 0.989269 12 6 0 4.815546 -0.652659 0.915941 13 6 0 2.662315 -3.207779 -1.060854 14 1 0 1.748580 -2.927849 -0.522824 15 6 0 2.821053 -4.727837 -0.859905 16 1 0 3.663494 -5.127800 -1.439571 17 1 0 1.909010 -5.238900 -1.196497 18 1 0 2.988193 -4.967016 0.197963 19 6 0 2.445004 -2.878438 -2.551288 20 1 0 2.278143 -1.805199 -2.705255 21 1 0 1.570607 -3.419435 -2.938973 22 1 0 3.326811 -3.173022 -3.137510 23 6 0 4.760582 0.456852 1.963501 24 1 0 3.728312 0.612464 2.277595 25 6 0 5.247137 1.812375 1.422505 26 1 0 6.280783 1.752197 1.054682 27 1 0 5.214806 2.561732 2.224872 28 1 0 4.602896 2.156358 0.605783 29 6 0 5.548735 0.034718 3.221455 30 1 0 5.174899 -0.918643 3.616452 31 1 0 5.455113 0.801579 4.003675 32 1 0 6.614286 -0.089836 2.985342 33 6 0 2.204416 1.389068 0.221043 34 6 0 2.908304 1.731787 -0.962675 35 6 0 3.235844 3.078211 -1.180317 36 1 0 3.785626 3.346533 -2.081374 37 6 0 2.870354 4.072013 -0.273837 38 1 0 3.154585 5.107887 -0.451529 39 6 0 2.119071 3.733434 0.849329 40 1 0 1.802467 4.511869 1.541018 41 6 0 1.762396 2.403607 1.109132 42 6 0 3.274207 0.732017 -2.057218 43 1 0 3.020647 -0.271600 -1.717189 44 6 0 4.775553 0.723972 -2.395819 45 1 0 5.096353 1.695190 -2.796982 46 1 0 4.979332 -0.039901 -3.157760 47 1 0 5.375681 0.492127 -1.509457 48 6 0 2.429053 0.994640 -3.318768 49 1 0 1.363382 0.874171 -3.091140 50 1 0 2.698794 0.280060 -4.109230 51 1 0 2.593844 2.011754 -3.701003 52 6 0 0.940496 2.108668 2.362384 53 1 0 0.550348 1.085023 2.288846 54 6 0 -0.288632 3.028798 2.489045 55 1 0 0.001478 4.078228 2.635412 56 1 0 -0.888886 2.721052 3.355609 57 1 0 -0.922061 2.966943 1.596609 58 6 0 1.821420 2.174368 3.625226 59 1 0 2.643506 1.447699 3.569912 60 1 0 1.224100 1.954878 4.520924 61 1 0 2.255974 3.177811 3.735854 62 6 0 -2.919853 1.471867 -0.155549 63 6 0 -2.542455 2.393781 -1.160145 64 6 0 -3.504683 3.287899 -1.654957 65 1 0 -3.219923 3.973558 -2.451091 66 6 0 -4.798146 3.319390 -1.145378 67 1 0 -5.533470 4.013875 -1.548939 68 6 0 -5.133003 2.473888 -0.091137 69 1 0 -6.128830 2.526795 0.345340 70 6 0 -4.212800 1.553988 0.431561 71 6 0 -1.138197 2.500363 -1.742646 72 1 0 -0.469606 1.821125 -1.201713 73 6 0 -0.565174 3.919610 -1.554067 74 1 0 -1.139275 4.659654 -2.128325 75 1 0 0.477075 3.945671 -1.893647 76 1 0 -0.586402 4.209908 -0.497641 77 6 0 -1.111541 2.101002 -3.229500 78 1 0 -1.308368 1.029071 -3.354833 79 1 0 -0.128884 2.321809 -3.662768 80 1 0 -1.869902 2.658922 -3.795002 81 6 0 -4.670044 0.740534 1.644369 82 1 0 -3.850543 0.095093 1.976800 83 6 0 -3.019539 -1.538500 0.148659 84 6 0 -3.573565 -1.764295 -1.132817 85 6 0 -4.452677 -2.843380 -1.303372 86 1 0 -4.900284 -3.010045 -2.282024 87 6 0 -4.743945 -3.711054 -0.253162 88 1 0 -5.416002 -4.553414 -0.409945 89 6 0 -4.168100 -3.497589 0.997218 90 1 0 -4.389920 -4.185353 1.809860 91 6 0 -3.321366 -2.402805 1.225890 92 6 0 -3.254303 -0.914719 -2.356087 93 1 0 -2.545694 -0.140939 -2.062296 94 6 0 -4.501969 -0.190665 -2.891924 95 1 0 -5.270644 -0.913320 -3.198544 96 1 0 -4.235608 0.418939 -3.765689 97 1 0 -4.924269 0.467395 -2.123226 98 6 0 -2.566106 -1.752816 -3.451443 99 1 0 -1.655626 -2.229762 -3.060389 100 1 0 -2.287777 -1.107949 -4.296567 101 1 0 -3.231838 -2.542157 -3.825748 102 6 0 -2.692534 -2.220569 2.604088 103 1 0 -2.571053 -1.140902 2.770611 104 6 0 -1.279235 -2.837219 2.602775 105 1 0 -1.340932 -3.909662 2.369432 106 1 0 -0.794019 -2.714712 3.581482 107 1 0 -0.653669 -2.353299 1.840050 108 6 0 -3.549825 -2.735387 3.773152 109 1 0 -4.583288 -2.376041 3.676817 110 1 0 -3.132379 -2.368647 4.719817 111 1 0 -3.570136 -3.831463 3.828578 112 6 0 -5.877889 -0.152677 1.308918 113 1 0 -6.174354 -0.738449 2.189553 114 1 0 -5.643903 -0.845857 0.494113 115 1 0 -6.735329 0.464903 1.008868 116 6 0 -4.984334 1.670028 2.837520 117 1 0 -4.117649 2.296668 3.084902 118 1 0 -5.248401 1.070071 3.719376 119 1 0 -5.830098 2.332208 2.610222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0771964 0.0412639 0.0375631 Leave Link 202 at Sat Oct 7 04:44:47 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11031.5907133178 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3396431652 Hartrees. Nuclear repulsion after empirical dispersion term = 11031.2510701526 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 04:44:47 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.80D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8144737621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1501 1506 1509 1530 1534 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 04:53:02 2017, MaxMem= 2147483648 cpu: 3842.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 04:53:03 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.025841 -0.000072 0.001220 Ang= 2.96 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25663293492 Leave Link 401 at Sat Oct 7 04:53:45 2017, MaxMem= 2147483648 cpu: 337.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.05493111918 DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.05493111918 IErMin= 1 ErrMin= 4.28D-03 ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-01 BMatP= 4.01D-01 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.413 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 GapD= 0.413 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.20D-04 MaxDP=2.61D-02 OVMax= 6.96D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.20D-04 CP: 9.98D-01 E= -8421.21761963374 Delta-E= -0.162688514560 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21761963374 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 4.01D-01 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: 0.401D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.399D-02 0.996D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=8.31D-03 DE=-1.63D-01 OVMax= 4.24D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.32D-05 CP: 9.98D-01 9.84D-01 E= -8421.21518884399 Delta-E= 0.002430789747 Rises=F Damp=F DIIS: error= 7.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21761963374 IErMin= 2 ErrMin= 3.12D-04 ErrMax= 7.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 2.64D-03 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.176D-02 0.677D+00 0.324D+00 Coeff-En: 0.000D+00 0.767D+00 0.233D+00 Coeff: -0.466D-03 0.743D+00 0.257D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=1.01D-02 DE= 2.43D-03 OVMax= 4.91D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.06D-05 CP: 9.98D-01 9.93D-01 3.94D-01 E= -8421.21816745232 Delta-E= -0.002978608325 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21816745232 IErMin= 4 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-04 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.174D-02 0.408D+00 0.174D+00 0.420D+00 Coeff-En: 0.000D+00 0.131D+00 0.000D+00 0.869D+00 Coeff: -0.174D-02 0.408D+00 0.173D+00 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=6.78D-03 DE=-2.98D-03 OVMax= 3.22D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.28D-05 CP: 9.98D-01 9.95D-01 3.95D-01 9.63D-02 E= -8421.21823417069 Delta-E= -0.000066718367 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21823417069 IErMin= 4 ErrMin= 1.57D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 7.33D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.112D-02 0.230D+00 0.911D-01 0.372D+00 0.308D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.436D+00 0.564D+00 Coeff: -0.112D-02 0.229D+00 0.909D-01 0.372D+00 0.308D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=4.35D-03 DE=-6.67D-05 OVMax= 2.13D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.02D-06 CP: 9.98D-01 9.96D-01 3.44D-01 5.20D-01 2.80D-01 E= -8421.21837923107 Delta-E= -0.000145060381 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21837923107 IErMin= 6 ErrMin= 8.07D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 4.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03 0.903D-01 0.338D-01 0.203D+00 0.251D+00 0.423D+00 Coeff: -0.479D-03 0.903D-01 0.338D-01 0.203D+00 0.251D+00 0.423D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.11D-04 DE=-1.45D-04 OVMax= 4.59D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.21997134973 Delta-E= -0.001592118660 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21997134973 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.11D-04 DE=-1.59D-03 OVMax= 3.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -8421.21996913863 Delta-E= 0.000002211094 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21997134973 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D+00 0.524D+00 Coeff: 0.476D+00 0.524D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=1.55D-03 DE= 2.21D-06 OVMax= 7.77D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 9.68D-01 E= -8421.21995895435 Delta-E= 0.000010184285 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.21997134973 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-01 0.532D+00 0.387D+00 Coeff: 0.805D-01 0.532D+00 0.387D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.70D-03 DE= 1.02D-05 OVMax= 8.29D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.02D+00 1.53D-01 E= -8421.21997617777 Delta-E= -0.000017223425 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21997617777 IErMin= 4 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-02 0.394D+00 0.336D+00 0.265D+00 Coeff: 0.514D-02 0.394D+00 0.336D+00 0.265D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=7.47D-04 DE=-1.72D-05 OVMax= 3.65D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 6.64D-07 CP: 1.00D+00 1.01D+00 4.37D-01 2.52D-01 E= -8421.21998150636 Delta-E= -0.000005328588 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21998150636 IErMin= 5 ErrMin= 8.03D-06 ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.250D+00 0.218D+00 0.206D+00 0.331D+00 Coeff: -0.430D-02 0.250D+00 0.218D+00 0.206D+00 0.331D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=1.19D-04 DE=-5.33D-06 OVMax= 5.50D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.01D+00 4.00D-01 3.44D-01 6.17D-01 E= -8421.21998177189 Delta-E= -0.000000265529 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21998177189 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 9.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.990D-01 0.878D-01 0.928D-01 0.226D+00 0.497D+00 Coeff: -0.305D-02 0.990D-01 0.878D-01 0.928D-01 0.226D+00 0.497D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.20D-05 DE=-2.66D-07 OVMax= 4.57D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.01D+00 4.02D-01 3.45D-01 6.63D-01 CP: 7.37D-01 E= -8421.21998178653 Delta-E= -0.000000014639 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21998178653 IErMin= 7 ErrMin= 9.98D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 5.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.306D-01 0.276D-01 0.320D-01 0.105D+00 0.339D+00 Coeff-Com: 0.467D+00 Coeff: -0.143D-02 0.306D-01 0.276D-01 0.320D-01 0.105D+00 0.339D+00 Coeff: 0.467D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=1.08D-05 DE=-1.46D-08 OVMax= 1.92D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.01D+00 4.03D-01 3.44D-01 6.69D-01 CP: 8.05D-01 8.32D-01 E= -8421.21998178822 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21998178822 IErMin= 8 ErrMin= 6.98D-07 ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 9.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.234D-02 0.243D-02 0.515D-02 0.348D-01 0.164D+00 Coeff-Com: 0.369D+00 0.423D+00 Coeff: -0.413D-03 0.234D-02 0.243D-02 0.515D-02 0.348D-01 0.164D+00 Coeff: 0.369D+00 0.423D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.77D-06 DE=-1.70D-09 OVMax= 8.50D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.01D+00 4.03D-01 3.43D-01 6.73D-01 CP: 8.24D-01 9.04D-01 7.07D-01 E= -8421.21998178907 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21998178907 IErMin= 9 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04-0.385D-02-0.325D-02-0.195D-02 0.465D-02 0.503D-01 Coeff-Com: 0.165D+00 0.292D+00 0.498D+00 Coeff: -0.580D-04-0.385D-02-0.325D-02-0.195D-02 0.465D-02 0.503D-01 Coeff: 0.165D+00 0.292D+00 0.498D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=2.21D-06 DE=-8.51D-10 OVMax= 3.93D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 1.01D+00 4.03D-01 3.45D-01 6.77D-01 CP: 8.26D-01 9.24D-01 7.73D-01 8.69D-01 E= -8421.21998178933 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21998178933 IErMin=10 ErrMin= 7.20D-08 ErrMax= 7.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.309D-02-0.274D-02-0.253D-02-0.622D-02-0.944D-02 Coeff-Com: 0.152D-01 0.892D-01 0.327D+00 0.593D+00 Coeff: 0.531D-04-0.309D-02-0.274D-02-0.253D-02-0.622D-02-0.944D-02 Coeff: 0.152D-01 0.892D-01 0.327D+00 0.593D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.88D-09 MaxDP=1.45D-06 DE=-2.55D-10 OVMax= 2.08D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.85D-09 CP: 1.00D+00 1.01D+00 4.03D-01 3.45D-01 6.79D-01 CP: 8.32D-01 9.31D-01 8.07D-01 9.86D-01 9.65D-01 E= -8421.21998178933 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21998178933 IErMin=11 ErrMin= 4.67D-08 ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 7.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-04-0.974D-03-0.925D-03-0.125D-02-0.626D-02-0.244D-01 Coeff-Com: -0.485D-01-0.411D-01 0.524D-01 0.401D+00 0.670D+00 Coeff: 0.762D-04-0.974D-03-0.925D-03-0.125D-02-0.626D-02-0.244D-01 Coeff: -0.485D-01-0.411D-01 0.524D-01 0.401D+00 0.670D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=5.76D-07 DE= 0.00D+00 OVMax= 1.58D-06 SCF Done: E(UB97D) = -8421.21998179 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403881756898D+03 PE=-4.206971946951D+04 EE= 1.421336666067D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 05:11:47 2017, MaxMem= 2147483648 cpu: 8555.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 05:11:49 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 05:11:49 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 05:13:47 2017, MaxMem= 2147483648 cpu: 942.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.15635852D-02 1.65443821D-01-3.81286964D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000429418 0.000649677 0.000581106 2 33 0.002696134 -0.003101654 0.002935453 3 32 0.000156437 -0.000297372 -0.000882566 4 6 -0.000614290 0.000168999 -0.001681145 5 6 -0.001352615 -0.000158247 -0.000367787 6 6 0.000131362 0.000131474 0.000043683 7 1 -0.000164229 -0.000058856 0.000165099 8 6 0.000200663 -0.000410698 -0.000107498 9 1 0.000010093 -0.000001833 -0.000020262 10 6 -0.000857946 0.000628535 -0.001834378 11 1 0.000176072 0.000641306 -0.001705454 12 6 0.000936253 0.001089510 0.000785284 13 6 -0.000033939 0.000597541 0.000443295 14 1 -0.000288114 0.000161171 0.000348454 15 6 0.000294491 0.000147750 0.000044777 16 1 0.000154385 0.000010965 0.000002639 17 1 -0.000086989 0.000116767 0.000015565 18 1 -0.000067685 0.000096309 -0.000027308 19 6 -0.000190562 0.000187180 -0.000497878 20 1 0.000069897 0.001787467 -0.001227370 21 1 -0.000259435 -0.000035923 0.000064226 22 1 0.000020167 -0.000058690 0.000055965 23 6 -0.002836804 -0.001083876 -0.000417627 24 1 0.001794384 0.002963916 -0.001380393 25 6 -0.000114072 -0.001593255 0.000000424 26 1 -0.000589383 0.001068783 0.000145026 27 1 -0.000192842 -0.000208637 0.000152597 28 1 -0.006630962 0.000228182 0.004268680 29 6 0.000419246 -0.001122721 0.000884359 30 1 0.000012280 0.000112595 0.000063399 31 1 -0.000138207 0.000033478 -0.000556468 32 1 0.000596052 -0.000572653 0.002268945 33 6 -0.001298922 0.000164258 0.001579075 34 6 0.003638174 0.000604339 -0.002256053 35 6 0.002995543 -0.000427426 -0.001848329 36 1 -0.000003322 0.000195631 0.000341169 37 6 0.000088546 0.000360548 -0.000385249 38 1 0.000187926 -0.000030840 -0.000128532 39 6 -0.000370004 -0.000307394 -0.000342133 40 1 -0.000289706 -0.000064244 -0.000238035 41 6 -0.000729093 -0.000015030 -0.001405604 42 6 0.000486364 -0.000609697 -0.000296883 43 1 -0.000088898 -0.002705958 0.000735195 44 6 -0.000452887 -0.000317777 0.001038796 45 1 -0.000026371 -0.000052236 0.000109551 46 1 0.000223114 0.000091276 0.000004859 47 1 0.000222457 -0.000332203 -0.000273322 48 6 -0.000081413 -0.000395389 -0.000085665 49 1 -0.000020018 -0.000105836 -0.000096496 50 1 -0.000019001 -0.000009029 0.000050687 51 1 -0.000002959 0.000289151 -0.000052720 52 6 0.000571200 0.000048625 -0.000202159 53 1 0.000141143 0.000152388 -0.000195887 54 6 0.000121016 -0.000007809 0.000519400 55 1 0.000048122 0.000300121 0.000107295 56 1 0.000134130 -0.000195073 0.000234982 57 1 0.000216578 0.000119804 -0.000584434 58 6 -0.000181283 -0.000251706 0.000419168 59 1 0.002569384 -0.001480350 0.001952062 60 1 0.000027760 0.000005344 0.000062532 61 1 -0.000083852 0.000197143 0.000013744 62 6 0.000881426 0.001063405 0.000329301 63 6 -0.000342874 0.000036250 -0.000046689 64 6 -0.000440392 -0.000208481 0.000190242 65 1 0.000215573 -0.000057308 0.000159083 66 6 -0.000064246 0.000089837 0.000086477 67 1 -0.000049347 0.000002617 -0.000018228 68 6 0.000077709 0.000047536 0.000331353 69 1 -0.000117438 -0.000037430 0.000093320 70 6 0.000134047 -0.000675609 -0.000398385 71 6 -0.000206205 -0.000488789 0.000221571 72 1 0.000316081 -0.000230427 -0.000174961 73 6 -0.000193970 -0.000021074 0.000031657 74 1 -0.000106262 0.000099860 0.000023415 75 1 -0.000070443 0.000230812 0.000120255 76 1 -0.000051960 -0.000267509 0.000277671 77 6 -0.000173513 0.000346251 -0.000825842 78 1 0.000141018 -0.000061400 -0.000252138 79 1 0.000098850 0.000156312 -0.000205786 80 1 -0.000115084 -0.000115255 0.000221132 81 6 -0.000329967 -0.000816802 -0.000141632 82 1 0.002686607 -0.001313261 -0.001605214 83 6 -0.001685846 -0.000372471 -0.001805657 84 6 0.000140230 -0.000880134 0.000525968 85 6 0.000202021 0.001230681 0.000511505 86 1 -0.000226226 -0.000034273 0.000017854 87 6 0.000466557 -0.000545554 -0.001392860 88 1 0.000013558 0.000123090 0.000080946 89 6 0.000467656 -0.001408338 0.001019793 90 1 0.000224293 -0.000345434 0.000415495 91 6 -0.000409631 0.004500373 0.000609556 92 6 -0.000132419 0.000550516 -0.000171744 93 1 -0.000390057 -0.000403633 -0.000184926 94 6 0.000226033 0.000098151 0.000036633 95 1 0.000075723 -0.000074351 -0.000022174 96 1 0.000164517 -0.000166754 0.000017502 97 1 -0.000077352 0.000033192 -0.000346715 98 6 0.000385727 -0.000045806 0.000152433 99 1 0.000393364 -0.000270122 -0.000130275 100 1 -0.000114820 0.000159656 -0.000102186 101 1 -0.000037821 0.000020951 -0.000034550 102 6 -0.000151940 -0.000927769 -0.000547670 103 1 -0.001730128 0.000390238 0.000487744 104 6 -0.000007071 0.001006306 0.000729841 105 1 -0.000468740 -0.000221250 0.000370451 106 1 0.000075065 -0.000173760 -0.000061990 107 1 -0.000827572 0.001377181 0.000479744 108 6 -0.000082070 -0.000260080 -0.000381391 109 1 -0.000421348 0.000256536 0.001114776 110 1 0.000181579 0.000025691 0.000147620 111 1 -0.000078225 0.000585430 -0.001305871 112 6 0.000079045 0.000714273 0.000351379 113 1 -0.000155929 -0.000003470 0.000083925 114 1 -0.000152024 -0.000199670 0.000111296 115 1 0.000116046 0.000202364 -0.000028244 116 6 -0.000001016 -0.000123392 -0.000370550 117 1 -0.000042257 0.000005948 0.000005363 118 1 -0.000001301 0.000095817 0.000015889 119 1 -0.000010216 -0.000037487 -0.000155365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006630962 RMS 0.000886367 Leave Link 716 at Sat Oct 7 05:13:47 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027351102 RMS 0.002448705 Search for a local minimum. Step number 27 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24487D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 DE= 4.28D-03 DEPred=-1.54D-03 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.08D+00 DXMaxT set to 7.07D-02 ITU= -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69362. Iteration 1 RMS(Cart)= 0.12378836 RMS(Int)= 0.00689472 Iteration 2 RMS(Cart)= 0.01516032 RMS(Int)= 0.00011610 Iteration 3 RMS(Cart)= 0.00027137 RMS(Int)= 0.00001406 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001406 ITry= 1 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79393 0.00014 -0.00447 0.00000 -0.00447 4.78946 R2 3.77525 0.00999 0.00385 0.00000 0.00385 3.77910 R3 3.78617 0.00509 0.00571 0.00000 0.00571 3.79187 R4 4.69227 0.00191 0.01336 0.00000 0.01336 4.70563 R5 3.79813 0.00289 -0.00095 0.00000 -0.00095 3.79718 R6 3.77963 0.00149 0.00445 0.00000 0.00445 3.78408 R7 2.67836 0.00520 -0.00017 0.00000 -0.00018 2.67818 R8 2.68256 0.00857 0.00464 0.00000 0.00463 2.68719 R9 2.65154 -0.00115 -0.00024 0.00000 -0.00024 2.65130 R10 2.88310 0.00186 0.00023 0.00000 0.00023 2.88333 R11 2.05672 -0.00012 -0.00001 0.00000 -0.00001 2.05671 R12 2.63253 -0.00315 -0.00157 0.00000 -0.00155 2.63097 R13 2.05778 0.00000 0.00001 0.00000 0.00001 2.05778 R14 2.63074 -0.00230 0.00083 0.00000 0.00084 2.63158 R15 2.05845 -0.00114 -0.00132 0.00000 -0.00132 2.05714 R16 2.64757 0.00281 -0.00007 0.00000 -0.00007 2.64750 R17 2.88542 0.00336 0.00018 0.00000 0.00018 2.88560 R18 2.07246 -0.00006 0.00008 0.00000 0.00008 2.07254 R19 2.91297 0.00028 -0.00024 0.00000 -0.00024 2.91273 R20 2.91354 0.00093 0.00028 0.00000 0.00028 2.91382 R21 2.07499 -0.00012 0.00024 0.00000 0.00024 2.07523 R22 2.07552 0.00000 -0.00001 0.00000 -0.00001 2.07551 R23 2.07373 0.00002 0.00016 0.00000 0.00016 2.07389 R24 2.07301 -0.00161 -0.00006 0.00000 -0.00006 2.07295 R25 2.07659 -0.00023 -0.00038 0.00000 -0.00038 2.07621 R26 2.07699 -0.00006 -0.00005 0.00000 -0.00005 2.07695 R27 2.06011 0.00129 -0.00025 0.00000 -0.00025 2.05986 R28 2.90727 0.00022 0.00066 0.00000 0.00066 2.90793 R29 2.91645 0.00109 0.00058 0.00000 0.00058 2.91703 R30 2.07641 0.00035 -0.00034 0.00000 -0.00034 2.07607 R31 2.07558 0.00023 -0.00043 0.00000 -0.00043 2.07515 R32 2.07044 -0.00749 0.00076 0.00000 0.00076 2.07120 R33 2.07412 0.00012 0.00011 0.00000 0.00011 2.07423 R34 2.07759 -0.00047 -0.00013 0.00000 -0.00013 2.07746 R35 2.07583 -0.00117 0.00019 0.00000 0.00019 2.07601 R36 2.68188 0.00248 -0.00097 0.00000 -0.00097 2.68091 R37 2.68140 0.00371 0.00226 0.00000 0.00225 2.68365 R38 2.65068 -0.00052 -0.00157 0.00000 -0.00156 2.64912 R39 2.88544 -0.00323 -0.00153 0.00000 -0.00153 2.88391 R40 2.05812 -0.00036 0.00031 0.00000 0.00031 2.05842 R41 2.63407 -0.00215 0.00039 0.00000 0.00040 2.63447 R42 2.05746 0.00003 0.00000 0.00000 0.00000 2.05746 R43 2.63247 -0.00137 0.00032 0.00000 0.00033 2.63279 R44 2.05679 -0.00023 -0.00028 0.00000 -0.00028 2.05651 R45 2.64774 0.00081 0.00027 0.00000 0.00027 2.64801 R46 2.88649 0.00310 0.00201 0.00000 0.00201 2.88850 R47 2.05899 -0.00244 0.00059 0.00000 0.00059 2.05958 R48 2.90843 -0.00011 -0.00024 0.00000 -0.00024 2.90819 R49 2.91212 0.00010 0.00106 0.00000 0.00106 2.91318 R50 2.07621 0.00002 0.00031 0.00000 0.00031 2.07652 R51 2.07490 0.00000 0.00032 0.00000 0.00032 2.07522 R52 2.06970 -0.00041 -0.00099 0.00000 -0.00099 2.06871 R53 2.07180 -0.00007 0.00129 0.00000 0.00129 2.07309 R54 2.07716 -0.00004 -0.00007 0.00000 -0.00007 2.07709 R55 2.07679 -0.00026 -0.00039 0.00000 -0.00039 2.07640 R56 2.07481 0.00020 0.00021 0.00000 0.00021 2.07501 R57 2.91131 0.00041 0.00047 0.00000 0.00047 2.91177 R58 2.91233 0.00060 0.00001 0.00000 0.00001 2.91234 R59 2.07603 -0.00028 -0.00020 0.00000 -0.00020 2.07582 R60 2.07521 0.00016 0.00003 0.00000 0.00003 2.07524 R61 2.07139 0.00060 0.00106 0.00000 0.00106 2.07245 R62 2.07606 -0.00322 -0.00194 0.00000 -0.00194 2.07412 R63 2.07633 0.00006 0.00025 0.00000 0.00025 2.07657 R64 2.07696 -0.00016 -0.00005 0.00000 -0.00005 2.07691 R65 2.67352 0.00108 0.00302 0.00000 0.00302 2.67655 R66 2.68790 0.00143 -0.00099 0.00000 -0.00099 2.68691 R67 2.65247 -0.00028 -0.00049 0.00000 -0.00049 2.65198 R68 2.87996 0.00063 -0.00041 0.00000 -0.00041 2.87956 R69 2.05715 -0.00009 -0.00008 0.00000 -0.00008 2.05708 R70 2.62781 -0.00054 0.00068 0.00000 0.00068 2.62850 R71 2.05787 -0.00004 0.00001 0.00000 0.00001 2.05788 R72 2.63102 -0.00050 -0.00028 0.00000 -0.00028 2.63073 R73 2.05710 -0.00006 0.00011 0.00000 0.00011 2.05721 R74 2.64980 -0.00018 -0.00058 0.00000 -0.00058 2.64922 R75 2.89177 -0.00191 -0.00170 0.00000 -0.00170 2.89007 R76 2.07094 -0.00043 -0.00079 0.00000 -0.00079 2.07015 R77 2.91421 0.00013 -0.00051 0.00000 -0.00051 2.91370 R78 2.90977 0.00111 0.00005 0.00000 0.00005 2.90982 R79 2.07615 -0.00014 0.00009 0.00000 0.00009 2.07623 R80 2.07205 -0.00003 0.00014 0.00000 0.00014 2.07220 R81 2.07075 0.00032 0.00058 0.00000 0.00058 2.07133 R82 2.07310 -0.00001 0.00022 0.00000 0.00022 2.07331 R83 2.07189 -0.00005 0.00081 0.00000 0.00081 2.07270 R84 2.07541 -0.00014 0.00044 0.00000 0.00044 2.07585 R85 2.06896 -0.00325 -0.00002 0.00000 -0.00002 2.06893 R86 2.90873 0.00029 -0.00084 0.00000 -0.00084 2.90789 R87 2.91921 -0.00039 -0.00121 0.00000 -0.00121 2.91800 R88 2.67255 0.00097 0.00150 0.00000 0.00150 2.67405 R89 2.67151 0.00549 0.00090 0.00000 0.00090 2.67241 R90 2.64990 0.00055 -0.00019 0.00000 -0.00019 2.64971 R91 2.87841 0.00060 0.00161 0.00000 0.00161 2.88002 R92 2.05788 -0.00013 0.00004 0.00000 0.00004 2.05793 R93 2.63252 -0.00134 0.00100 0.00000 0.00100 2.63352 R94 2.05782 0.00010 -0.00009 0.00000 -0.00009 2.05773 R95 2.63250 0.00034 -0.00084 0.00000 -0.00084 2.63166 R96 2.05504 0.00006 0.00129 0.00000 0.00129 2.05633 R97 2.65088 -0.00095 -0.00047 0.00000 -0.00047 2.65040 R98 2.88335 0.00229 -0.00014 0.00000 -0.00014 2.88320 R99 2.05900 0.00048 0.00028 0.00000 0.00028 2.05928 R100 2.90800 0.00047 0.00015 0.00000 0.00015 2.90814 R101 2.91277 -0.00027 0.00057 0.00000 0.00057 2.91334 R102 2.07621 0.00000 -0.00030 0.00000 -0.00030 2.07592 R103 2.07529 0.00008 0.00019 0.00000 0.00019 2.07547 R104 2.07205 -0.00031 -0.00066 0.00000 -0.00066 2.07139 R105 2.07816 -0.00048 -0.00033 0.00000 -0.00033 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0.00000 -0.00134 1.00841 D290 -1.08250 -0.00003 -0.00167 0.00000 -0.00167 -1.08416 D291 -1.04880 0.00058 -0.01066 0.00000 -0.01067 -1.05947 D292 3.13308 0.00101 -0.00697 0.00000 -0.00698 3.12610 D293 1.03298 0.00086 -0.00665 0.00000 -0.00666 1.02632 D294 -3.07312 -0.00101 -0.02359 0.00000 -0.02358 -3.09670 D295 1.10877 -0.00058 -0.01989 0.00000 -0.01989 1.08888 D296 -0.99133 -0.00073 -0.01958 0.00000 -0.01958 -1.01091 D297 1.18924 -0.00083 -0.03053 0.00000 -0.03052 1.15872 D298 -0.91206 -0.00040 -0.02684 0.00000 -0.02683 -0.93889 D299 -3.01216 -0.00056 -0.02652 0.00000 -0.02651 -3.03867 D300 -0.83325 -0.00033 -0.07117 0.00000 -0.07119 -0.90444 D301 -2.92430 -0.00056 -0.07384 0.00000 -0.07386 -2.99816 D302 1.27992 -0.00048 -0.07798 0.00000 -0.07801 1.20191 D303 1.23158 0.00046 -0.06992 0.00000 -0.06992 1.16166 D304 -0.85947 0.00023 -0.07259 0.00000 -0.07258 -0.93206 D305 -2.93844 0.00031 -0.07673 0.00000 -0.07673 -3.01517 D306 -3.02040 -0.00045 -0.06668 0.00000 -0.06665 -3.08706 D307 1.17173 -0.00068 -0.06935 0.00000 -0.06932 1.10241 D308 -0.90724 -0.00060 -0.07349 0.00000 -0.07347 -0.98070 Item Value Threshold Converged? Maximum Force 0.027351 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 1.210214 0.001800 NO RMS Displacement 0.131940 0.001200 NO Predicted change in Energy=-2.831887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 05:13:53 2017, MaxMem= 2147483648 cpu: 36.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.22D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.914821 -0.482111 0.757203 2 33 0 -1.742650 -0.030448 0.488486 3 32 0 0.116766 -0.733285 -1.011261 4 6 0 3.681126 -1.288003 0.277663 5 6 0 3.785277 -2.433807 -0.549880 6 6 0 5.061123 -2.904853 -0.894498 7 1 0 5.144420 -3.766766 -1.553817 8 6 0 6.215563 -2.301596 -0.402857 9 1 0 7.196563 -2.681398 -0.684216 10 6 0 6.102507 -1.227407 0.476117 11 1 0 6.999658 -0.782141 0.902601 12 6 0 4.852570 -0.707712 0.837187 13 6 0 2.581298 -3.189301 -1.104596 14 1 0 1.683720 -2.867944 -0.562452 15 6 0 2.686238 -4.710844 -0.881765 16 1 0 3.509189 -5.150598 -1.460846 17 1 0 1.753485 -5.193016 -1.203902 18 1 0 2.852104 -4.940258 0.178551 19 6 0 2.360612 -2.874132 -2.597750 20 1 0 2.226062 -1.798547 -2.766075 21 1 0 1.466339 -3.392543 -2.970086 22 1 0 3.227379 -3.204858 -3.187068 23 6 0 4.839258 0.387728 1.900924 24 1 0 3.814587 0.724105 2.059249 25 6 0 5.635882 1.643525 1.505579 26 1 0 6.703638 1.422736 1.371077 27 1 0 5.546320 2.396333 2.300016 28 1 0 5.247899 2.077415 0.576875 29 6 0 5.338045 -0.189971 3.242661 30 1 0 4.738842 -1.059674 3.541612 31 1 0 5.273229 0.570688 4.033708 32 1 0 6.385047 -0.510918 3.155167 33 6 0 2.227343 1.437341 0.262865 34 6 0 2.933919 1.835287 -0.901194 35 6 0 3.238702 3.193367 -1.068272 36 1 0 3.794893 3.501384 -1.952743 37 6 0 2.838245 4.149756 -0.136353 38 1 0 3.100627 5.196989 -0.277278 39 6 0 2.071372 3.759221 0.959290 40 1 0 1.721876 4.509162 1.666218 41 6 0 1.740632 2.414185 1.171513 42 6 0 3.326883 0.883710 -2.027717 43 1 0 3.094101 -0.136609 -1.723406 44 6 0 4.830019 0.925667 -2.355104 45 1 0 5.128664 1.923033 -2.706587 46 1 0 5.057970 0.203175 -3.150088 47 1 0 5.428794 0.667064 -1.475906 48 6 0 2.485959 1.171397 -3.287309 49 1 0 1.419169 1.030342 -3.073899 50 1 0 2.772408 0.485091 -4.096666 51 1 0 2.638788 2.201243 -3.638581 52 6 0 0.890958 2.064142 2.392957 53 1 0 0.522993 1.036209 2.276044 54 6 0 -0.361946 2.952146 2.518990 55 1 0 -0.100306 4.001449 2.711760 56 1 0 -0.977560 2.600419 3.357612 57 1 0 -0.970397 2.909914 1.607542 58 6 0 1.737278 2.105224 3.680271 59 1 0 2.575630 1.399216 3.621978 60 1 0 1.122792 1.843043 4.552737 61 1 0 2.146257 3.113591 3.834702 62 6 0 -2.945858 1.472177 -0.087726 63 6 0 -2.584384 2.452533 -1.043935 64 6 0 -3.564764 3.348553 -1.497193 65 1 0 -3.293272 4.080753 -2.255568 66 6 0 -4.860859 3.325841 -0.992873 67 1 0 -5.609373 4.023887 -1.364816 68 6 0 -5.180685 2.422647 0.017058 69 1 0 -6.178116 2.432264 0.453119 70 6 0 -4.241178 1.499936 0.497968 71 6 0 -1.183443 2.615963 -1.620658 72 1 0 -0.495324 1.946614 -1.092899 73 6 0 -0.650532 4.046484 -1.403949 74 1 0 -1.236787 4.780840 -1.973300 75 1 0 0.394084 4.104158 -1.732417 76 1 0 -0.690489 4.320213 -0.343331 77 6 0 -1.144514 2.248846 -3.115557 78 1 0 -1.347032 1.181414 -3.268237 79 1 0 -0.155746 2.473362 -3.533839 80 1 0 -1.895156 2.824667 -3.673817 81 6 0 -4.677383 0.625356 1.674305 82 1 0 -3.840660 -0.010930 1.980398 83 6 0 -2.971349 -1.558813 0.083270 84 6 0 -3.539004 -1.733870 -1.201051 85 6 0 -4.395800 -2.823205 -1.413949 86 1 0 -4.850605 -2.951866 -2.395040 87 6 0 -4.657358 -3.747988 -0.404754 88 1 0 -5.317108 -4.593440 -0.593575 89 6 0 -4.064045 -3.586610 0.844770 90 1 0 -4.258661 -4.316052 1.628439 91 6 0 -3.231657 -2.490558 1.114771 92 6 0 -3.249559 -0.823049 -2.388202 93 1 0 -2.553757 -0.048210 -2.067290 94 6 0 -4.514790 -0.101392 -2.884879 95 1 0 -5.267205 -0.824620 -3.227775 96 1 0 -4.264132 0.558074 -3.726615 97 1 0 -4.951083 0.506662 -2.083987 98 6 0 -2.556661 -1.599869 -3.525394 99 1 0 -1.633639 -2.075516 -3.163761 100 1 0 -2.299203 -0.914798 -4.345202 101 1 0 -3.211479 -2.385401 -3.926123 102 6 0 -2.598833 -2.376436 2.498371 103 1 0 -2.351707 -1.319012 2.667442 104 6 0 -1.272459 -3.161975 2.534289 105 1 0 -1.456885 -4.224841 2.324198 106 1 0 -0.795015 -3.077054 3.520579 107 1 0 -0.578212 -2.776363 1.775488 108 6 0 -3.540875 -2.791261 3.642664 109 1 0 -4.498624 -2.260598 3.565036 110 1 0 -3.078622 -2.547578 4.608380 111 1 0 -3.745241 -3.870022 3.634955 112 6 0 -5.858804 -0.288845 1.305045 113 1 0 -6.136297 -0.915017 2.163562 114 1 0 -5.603841 -0.944858 0.466256 115 1 0 -6.734864 0.312883 1.027138 116 6 0 -5.016886 1.499724 2.900923 117 1 0 -4.167677 2.140363 3.172016 118 1 0 -5.263966 0.860410 3.759757 119 1 0 -5.880741 2.146272 2.697406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0765084 0.0413760 0.0372916 Leave Link 202 at Sat Oct 7 05:13:53 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11004.2204516514 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3332511548 Hartrees. Nuclear repulsion after empirical dispersion term = 11003.8872004966 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 05:13:54 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.93D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8293620375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1505 1505 1516 1531 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 05:21:15 2017, MaxMem= 2147483648 cpu: 3532.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 05:21:16 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006820 -0.000086 0.000357 Ang= 0.78 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.019019 -0.000005 -0.000847 Ang= -2.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.06D-01 Max alpha theta= 7.507 degrees. Max beta theta= 7.507 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 05:21:43 2017, MaxMem= 2147483648 cpu: 214.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22269738190 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22269738190 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.859 Goal= None Shift= 0.000 Gap= 419.886 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=4.53D-03 OVMax= 2.36D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 E= -8421.22292143035 Delta-E= -0.000224048443 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22292143035 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.813D-01 0.919D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.811D-01 0.919D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=1.08D-03 DE=-2.24D-04 OVMax= 3.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.32D-06 CP: 1.00D+00 9.95D-01 E= -8421.22286919706 Delta-E= 0.000052233288 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22292143035 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 7.95D-05 IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01 Coeff-Com: 0.519D-02 0.648D+00 0.347D+00 Coeff-En: 0.000D+00 0.724D+00 0.276D+00 Coeff: 0.212D-02 0.693D+00 0.305D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=1.18D-03 DE= 5.22D-05 OVMax= 5.29D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.01D+00 3.70D-01 E= -8421.22293760801 Delta-E= -0.000068410947 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22293760801 IErMin= 4 ErrMin= 5.12D-05 ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 7.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.452D+00 0.225D+00 0.324D+00 Coeff: -0.857D-03 0.452D+00 0.225D+00 0.324D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.30D-04 DE=-6.84D-05 OVMax= 3.94D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22463789272 Delta-E= -0.001700284713 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22463789272 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=8.30D-04 DE=-1.70D-03 OVMax= 8.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 E= -8421.22462459306 Delta-E= 0.000013299661 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22463789272 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-05 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D+00 0.420D+00 Coeff: 0.580D+00 0.420D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=3.50D-03 DE= 1.33D-05 OVMax= 1.70D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 9.38D-01 E= -8421.22460285601 Delta-E= 0.000021737047 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22463789272 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 4.82D-05 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.137D-01 0.569D+00 0.417D+00 Coeff-En: 0.000D+00 0.594D+00 0.406D+00 Coeff: 0.655D-02 0.582D+00 0.411D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.92D-03 DE= 2.17D-05 OVMax= 9.49D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.01D+00 4.70D-01 E= -8421.22464929496 Delta-E= -0.000046438952 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22464929496 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.383D+00 0.263D+00 0.360D+00 Coeff: -0.656D-02 0.383D+00 0.263D+00 0.360D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=7.37D-05 DE=-4.64D-05 OVMax= 4.22D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 1.00D+00 1.01D+00 4.48D-01 8.56D-01 E= -8421.22464988195 Delta-E= -0.000000586984 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22464988195 IErMin= 5 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.167D+00 0.110D+00 0.249D+00 0.480D+00 Coeff: -0.621D-02 0.167D+00 0.110D+00 0.249D+00 0.480D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.08D-05 DE=-5.87D-07 OVMax= 8.07D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.01D+00 4.49D-01 8.67D-01 8.68D-01 E= -8421.22464993231 Delta-E= -0.000000050364 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22464993231 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.505D-01 0.302D-01 0.110D+00 0.334D+00 0.478D+00 Coeff: -0.310D-02 0.505D-01 0.302D-01 0.110D+00 0.334D+00 0.478D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=2.27D-05 DE=-5.04D-08 OVMax= 3.61D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 1.00D+00 1.01D+00 4.50D-01 8.74D-01 9.46D-01 CP: 9.77D-01 E= -8421.22464993992 Delta-E= -0.000000007607 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22464993992 IErMin= 7 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 3.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-03-0.147D-02-0.367D-02 0.262D-01 0.142D+00 0.337D+00 Coeff-Com: 0.500D+00 Coeff: -0.713D-03-0.147D-02-0.367D-02 0.262D-01 0.142D+00 0.337D+00 Coeff: 0.500D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=1.68D-05 DE=-7.61D-09 OVMax= 1.89D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.01D+00 4.49D-01 8.87D-01 9.62D-01 CP: 1.08D+00 8.09D-01 E= -8421.22464994233 Delta-E= -0.000000002416 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22464994233 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03-0.802D-02-0.668D-02 0.181D-02 0.483D-01 0.169D+00 Coeff-Com: 0.376D+00 0.419D+00 Coeff: -0.137D-03-0.802D-02-0.668D-02 0.181D-02 0.483D-01 0.169D+00 Coeff: 0.376D+00 0.419D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=6.69D-06 DE=-2.42D-09 OVMax= 7.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.02D+00 4.49D-01 8.93D-01 9.69D-01 CP: 1.06D+00 8.92D-01 7.76D-01 E= -8421.22464994251 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22464994251 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.570D-02-0.417D-02-0.434D-02 0.507D-02 0.522D-01 Coeff-Com: 0.165D+00 0.307D+00 0.485D+00 Coeff: 0.497D-04-0.570D-02-0.417D-02-0.434D-02 0.507D-02 0.522D-01 Coeff: 0.165D+00 0.307D+00 0.485D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.14D-09 MaxDP=2.48D-06 DE=-1.75D-10 OVMax= 4.34D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.90D-09 CP: 1.00D+00 1.02D+00 4.50D-01 8.95D-01 9.73D-01 CP: 1.07D+00 8.89D-01 8.87D-01 9.17D-01 E= -8421.22464994219 Delta-E= 0.000000000313 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22464994251 IErMin=10 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-04-0.202D-02-0.134D-02-0.322D-02-0.690D-02-0.257D-02 Coeff-Com: 0.272D-01 0.111D+00 0.328D+00 0.550D+00 Coeff: 0.683D-04-0.202D-02-0.134D-02-0.322D-02-0.690D-02-0.257D-02 Coeff: 0.272D-01 0.111D+00 0.328D+00 0.550D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=1.03D-06 DE= 3.13D-10 OVMax= 1.74D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.18D-09 CP: 1.00D+00 1.02D+00 4.50D-01 8.95D-01 9.74D-01 CP: 1.08D+00 8.90D-01 9.18D-01 9.86D-01 8.61D-01 E= -8421.22464994167 Delta-E= 0.000000000524 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22464994251 IErMin=11 ErrMin= 5.26D-08 ErrMax= 5.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 4.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04-0.485D-03-0.282D-03-0.166D-02-0.592D-02-0.105D-01 Coeff-Com: -0.777D-02 0.256D-01 0.149D+00 0.405D+00 0.448D+00 Coeff: 0.430D-04-0.485D-03-0.282D-03-0.166D-02-0.592D-02-0.105D-01 Coeff: -0.777D-02 0.256D-01 0.149D+00 0.405D+00 0.448D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=4.88D-07 DE= 5.24D-10 OVMax= 1.01D-06 SCF Done: E(UB97D) = -8421.22464994 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403808605265D+03 PE=-4.201494665779D+04 EE= 1.418602620208D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 05:37:55 2017, MaxMem= 2147483648 cpu: 7750.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 05:37:57 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 05:37:57 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 05:39:53 2017, MaxMem= 2147483648 cpu: 931.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.45724056D-03 1.28114928D-01-2.35225539D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000965379 -0.000169134 0.001764523 2 33 0.000556866 -0.001711036 0.001707333 3 32 0.001253666 -0.000433803 -0.000408050 4 6 -0.000694306 -0.000829291 -0.001276530 5 6 -0.001080229 0.000478969 0.000128285 6 6 0.000231694 -0.000019915 -0.000224815 7 1 -0.000222431 -0.000231290 0.000065214 8 6 -0.000181427 -0.000636100 0.000015417 9 1 -0.000010093 0.000024284 0.000017431 10 6 -0.000520133 0.000320595 -0.000941877 11 1 0.000032475 -0.000159640 0.000050856 12 6 0.001660500 0.000995039 -0.000003452 13 6 -0.000092269 0.000342621 -0.000087315 14 1 -0.000488103 0.000391282 -0.000040953 15 6 0.000330516 0.000317216 0.000083575 16 1 0.000256604 0.000003452 0.000046690 17 1 -0.000068464 0.000106660 0.000011329 18 1 -0.000070255 0.000069717 -0.000052552 19 6 -0.000507011 0.000300163 -0.000262468 20 1 -0.000351717 0.000053955 -0.000226478 21 1 -0.000093065 -0.000033549 0.000055617 22 1 -0.000001944 -0.000028621 0.000041125 23 6 -0.000705159 -0.000328730 0.000335613 24 1 0.001560519 0.001190671 0.000237447 25 6 -0.000200984 -0.000649251 -0.000793998 26 1 -0.000099456 0.000936978 -0.000116261 27 1 -0.000082363 -0.000253725 -0.000010189 28 1 -0.000007007 0.000431352 0.000278949 29 6 -0.000066473 -0.000636331 0.000102436 30 1 0.000190815 0.000045101 -0.000089413 31 1 -0.000121873 -0.000035300 -0.000293619 32 1 0.000133594 -0.000055204 0.000623062 33 6 -0.001341206 -0.000086276 0.001147992 34 6 -0.000183848 0.000489655 0.000057956 35 6 0.000956174 -0.000771017 -0.000155636 36 1 0.000251237 -0.000064836 0.000303162 37 6 0.000082377 0.000643528 -0.000351287 38 1 0.000144428 -0.000092098 -0.000088001 39 6 -0.000415748 -0.000352507 -0.000094205 40 1 -0.000092528 -0.000035677 -0.000067021 41 6 -0.000403448 -0.000112229 -0.000865422 42 6 0.000517358 0.000194803 -0.000406322 43 1 -0.000020281 -0.000683947 -0.000220086 44 6 -0.000255310 -0.000131229 0.000397653 45 1 -0.000312546 0.000254292 -0.000029958 46 1 0.000136644 0.000002317 -0.000016228 47 1 -0.000124023 -0.000159866 0.000254947 48 6 0.000296011 -0.000330418 -0.000109577 49 1 0.000016948 -0.000124178 0.000219340 50 1 -0.000012766 0.000041007 0.000046797 51 1 -0.000085347 0.000026672 -0.000015820 52 6 0.000163481 0.000608298 -0.000337847 53 1 -0.000123232 0.000156007 -0.000125049 54 6 0.000115587 -0.000332548 -0.000066046 55 1 -0.000057930 0.000146702 0.000019113 56 1 0.000105308 0.000006767 0.000063846 57 1 -0.000110637 0.000051196 -0.000038958 58 6 0.000040488 -0.000431906 0.000063924 59 1 0.000576802 -0.000213432 0.000422515 60 1 -0.000019439 0.000018008 0.000000046 61 1 -0.000070214 0.000115585 0.000084364 62 6 0.000717197 0.000174734 -0.000351203 63 6 0.000206340 0.000604923 0.000278843 64 6 -0.000032256 -0.000256735 0.000282006 65 1 0.000132796 0.000120154 0.000026983 66 6 0.000016232 -0.000003171 0.000022706 67 1 -0.000024621 0.000032913 -0.000008757 68 6 0.000114787 -0.000027719 0.000142796 69 1 -0.000065951 -0.000058128 -0.000016838 70 6 -0.000133478 -0.000251600 -0.000204474 71 6 -0.000442417 -0.000181763 0.000204642 72 1 0.000050175 0.000232845 -0.000062664 73 6 -0.000249095 -0.000183158 0.000224097 74 1 -0.000235048 0.000102027 0.000072104 75 1 -0.000152725 0.000115448 0.000049945 76 1 -0.000096944 -0.000216057 0.000156066 77 6 -0.000416947 0.000521646 -0.000801312 78 1 -0.000093870 -0.000439255 -0.000219994 79 1 0.000077495 0.000135404 -0.000153272 80 1 -0.000133564 -0.000071930 0.000201347 81 6 -0.000276499 -0.000443060 0.000037541 82 1 0.001293181 -0.000398315 -0.000985897 83 6 -0.001474209 0.000053317 -0.001197611 84 6 0.000046275 -0.000764644 0.000148353 85 6 0.000208816 0.001089926 0.000320543 86 1 -0.000096506 -0.000042847 0.000061494 87 6 0.000138071 -0.000761229 -0.001094469 88 1 0.000020781 0.000105905 0.000005916 89 6 0.000260500 -0.000721942 0.000460317 90 1 0.000330595 -0.000193929 -0.000517160 91 6 -0.000034700 0.002174978 0.000814019 92 6 0.000055665 0.000464755 -0.000119996 93 1 -0.000222502 -0.000070867 0.000153837 94 6 0.000237818 0.000167507 0.000083072 95 1 0.000136795 0.000055928 -0.000004858 96 1 0.000115866 -0.000065736 0.000050183 97 1 -0.000119899 -0.000070068 -0.000278008 98 6 0.000095916 -0.000007414 0.000110561 99 1 0.000202753 -0.000184209 -0.000003212 100 1 -0.000019423 0.000110467 -0.000016906 101 1 -0.000045974 -0.000131541 -0.000010215 102 6 0.000576209 -0.000275294 0.000015485 103 1 -0.000877729 0.000214932 0.000275500 104 6 0.000060886 0.000012967 -0.000010877 105 1 -0.000151446 -0.000008446 0.000125637 106 1 0.000000219 -0.000142872 -0.000017509 107 1 -0.000171184 0.000057254 -0.000167725 108 6 -0.000478292 -0.000176959 0.000042236 109 1 -0.000010829 0.000211231 0.000509371 110 1 0.000087099 0.000097024 0.000072279 111 1 -0.000297423 0.000011802 0.000158080 112 6 0.000115980 0.000527893 0.000117671 113 1 -0.000030726 0.000068713 0.000136084 114 1 -0.000122147 -0.000118230 0.000021364 115 1 0.000039986 0.000085824 -0.000038617 116 6 -0.000067782 -0.000027375 0.000088225 117 1 -0.000002779 -0.000006675 0.000007052 118 1 0.000030516 0.000102934 -0.000004260 119 1 -0.000074189 0.000017907 -0.000021646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174978 RMS 0.000428545 Leave Link 716 at Sat Oct 7 05:39:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007633999 RMS 0.000809502 Search for a local minimum. Step number 28 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80950D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 ITU= 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 ITU= -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00226 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00231 Eigenvalues --- 0.00233 0.00235 0.00237 0.00241 0.00244 Eigenvalues --- 0.00253 0.00274 0.00371 0.00390 0.00408 Eigenvalues --- 0.00428 0.00451 0.00509 0.00751 0.00944 Eigenvalues --- 0.01056 0.01114 0.01138 0.01219 0.01238 Eigenvalues --- 0.01264 0.01280 0.01302 0.01408 0.01500 Eigenvalues --- 0.01556 0.01693 0.01852 0.01903 0.01911 Eigenvalues --- 0.01980 0.02076 0.02106 0.02113 0.02115 Eigenvalues --- 0.02121 0.02122 0.02133 0.02136 0.02148 Eigenvalues --- 0.02154 0.02160 0.02162 0.02175 0.02190 Eigenvalues --- 0.02196 0.02200 0.02205 0.02373 0.02712 Eigenvalues --- 0.03153 0.03507 0.03594 0.03625 0.03655 Eigenvalues --- 0.03700 0.03763 0.03791 0.03917 0.04089 Eigenvalues --- 0.04743 0.04771 0.04832 0.04862 0.04866 Eigenvalues --- 0.04891 0.04916 0.04941 0.04989 0.05259 Eigenvalues --- 0.05316 0.05340 0.05377 0.05383 0.05407 Eigenvalues --- 0.05421 0.05423 0.05426 0.05442 0.05447 Eigenvalues --- 0.05452 0.05456 0.05466 0.05471 0.05478 Eigenvalues --- 0.05482 0.05491 0.05499 0.05524 0.05539 Eigenvalues --- 0.05547 0.05548 0.05553 0.05556 0.05557 Eigenvalues --- 0.05570 0.05573 0.05582 0.05583 0.05588 Eigenvalues --- 0.05590 0.05594 0.05595 0.05609 0.05628 Eigenvalues --- 0.05639 0.05680 0.05755 0.05927 0.06458 Eigenvalues --- 0.06865 0.07894 0.08303 0.09631 0.10800 Eigenvalues --- 0.11892 0.13124 0.13632 0.14023 0.14861 Eigenvalues --- 0.15553 0.15616 0.15683 0.15894 0.15939 Eigenvalues --- 0.15968 0.15984 0.15994 0.15994 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16018 0.16020 0.16032 0.16053 0.16058 Eigenvalues --- 0.16066 0.16081 0.16148 0.16185 0.16372 Eigenvalues --- 0.16518 0.16605 0.16809 0.17003 0.17046 Eigenvalues --- 0.17170 0.17524 0.17739 0.18003 0.18120 Eigenvalues --- 0.18291 0.18430 0.18548 0.18805 0.19012 Eigenvalues --- 0.19452 0.20222 0.21510 0.21968 0.22101 Eigenvalues --- 0.22134 0.22172 0.23279 0.23458 0.23474 Eigenvalues --- 0.23531 0.24112 0.24415 0.24589 0.24833 Eigenvalues --- 0.24847 0.24897 0.25004 0.25283 0.25902 Eigenvalues --- 0.26194 0.27939 0.28038 0.28112 0.28233 Eigenvalues --- 0.28257 0.28293 0.28319 0.28339 0.28356 Eigenvalues --- 0.28381 0.28413 0.28443 0.28477 0.28547 Eigenvalues --- 0.28592 0.28613 0.28756 0.29232 0.29340 Eigenvalues --- 0.29426 0.29542 0.29733 0.29930 0.30141 Eigenvalues --- 0.30542 0.31932 0.33162 0.33747 0.33757 Eigenvalues --- 0.33772 0.33779 0.33785 0.33790 0.33795 Eigenvalues --- 0.33799 0.33801 0.33807 0.33812 0.33814 Eigenvalues --- 0.33823 0.33825 0.33835 0.33840 0.33851 Eigenvalues --- 0.33861 0.33871 0.33878 0.33879 0.33888 Eigenvalues --- 0.33891 0.33894 0.33895 0.33903 0.33913 Eigenvalues --- 0.33923 0.33924 0.33928 0.33933 0.33947 Eigenvalues --- 0.33952 0.33963 0.34003 0.34010 0.34024 Eigenvalues --- 0.34035 0.34044 0.34058 0.34089 0.34100 Eigenvalues --- 0.34126 0.34152 0.34168 0.34181 0.34268 Eigenvalues --- 0.34313 0.34361 0.34400 0.34451 0.34644 Eigenvalues --- 0.34754 0.34806 0.34915 0.34917 0.34920 Eigenvalues --- 0.34921 0.34921 0.34971 0.34992 0.35005 Eigenvalues --- 0.35021 0.35047 0.35087 0.35152 0.35165 Eigenvalues --- 0.36267 0.37318 0.38249 0.38569 0.39452 Eigenvalues --- 0.39925 0.40691 0.41859 0.42602 0.42874 Eigenvalues --- 0.43007 0.43206 0.44791 0.45125 0.45164 Eigenvalues --- 0.45231 0.45361 0.45494 0.45553 0.45665 Eigenvalues --- 0.45853 0.46615 0.46784 0.46963 0.47067 Eigenvalues --- 0.52207 0.61575 0.71337 0.86095 1.17744 Eigenvalues --- 2.39557 RFO step: Lambda=-1.55088301D-03 EMin= 1.52633315D-03 Quartic linear search produced a step of 0.03374. Iteration 1 RMS(Cart)= 0.07357565 RMS(Int)= 0.00061511 Iteration 2 RMS(Cart)= 0.00216237 RMS(Int)= 0.00002638 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00002638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002638 ITry= 1 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78946 -0.00007 0.00007 0.01168 0.01175 4.80121 R2 3.77910 0.00240 -0.00006 0.00501 0.00495 3.78405 R3 3.79187 0.00111 -0.00009 -0.00119 -0.00128 3.79059 R4 4.70563 0.00009 -0.00020 -0.00363 -0.00383 4.70180 R5 3.79718 0.00018 0.00001 -0.00468 -0.00467 3.79251 R6 3.78408 0.00032 -0.00007 0.00043 0.00036 3.78444 R7 2.67818 0.00261 0.00000 0.00125 0.00126 2.67944 R8 2.68719 -0.00196 -0.00007 -0.00419 -0.00423 2.68296 R9 2.65130 0.00052 0.00000 0.00053 0.00052 2.65182 R10 2.88333 0.00029 0.00000 0.00029 0.00028 2.88362 R11 2.05671 -0.00018 0.00000 -0.00044 -0.00044 2.05627 R12 2.63097 -0.00010 0.00002 0.00035 0.00035 2.63132 R13 2.05778 0.00001 0.00000 0.00006 0.00006 2.05784 R14 2.63158 -0.00107 -0.00001 -0.00117 -0.00119 2.63039 R15 2.05714 0.00008 0.00002 0.00012 0.00014 2.05728 R16 2.64750 0.00028 0.00000 0.00161 0.00162 2.64913 R17 2.88560 -0.00020 0.00000 0.00139 0.00138 2.88698 R18 2.07254 -0.00048 0.00000 -0.00104 -0.00104 2.07150 R19 2.91273 0.00038 0.00000 0.00129 0.00130 2.91402 R20 2.91382 0.00008 0.00000 -0.00084 -0.00084 2.91298 R21 2.07523 -0.00022 0.00000 -0.00072 -0.00072 2.07451 R22 2.07551 0.00000 0.00000 0.00004 0.00004 2.07555 R23 2.07389 -0.00002 0.00000 -0.00018 -0.00018 2.07371 R24 2.07295 -0.00013 0.00000 0.00133 0.00133 2.07428 R25 2.07621 -0.00011 0.00001 -0.00002 -0.00002 2.07620 R26 2.07695 -0.00003 0.00000 -0.00011 -0.00011 2.07684 R27 2.05986 0.00139 0.00000 0.00318 0.00318 2.06304 R28 2.90793 -0.00012 -0.00001 -0.00020 -0.00021 2.90772 R29 2.91703 -0.00001 -0.00001 0.00029 0.00028 2.91731 R30 2.07607 0.00015 0.00001 0.00017 0.00017 2.07624 R31 2.07515 0.00014 0.00001 0.00035 0.00035 2.07550 R32 2.07120 -0.00038 -0.00001 -0.00098 -0.00099 2.07020 R33 2.07423 0.00009 0.00000 0.00005 0.00005 2.07427 R34 2.07746 -0.00021 0.00000 -0.00054 -0.00054 2.07692 R35 2.07601 -0.00023 0.00000 -0.00038 -0.00038 2.07563 R36 2.68091 0.00055 0.00001 0.00133 0.00134 2.68225 R37 2.68365 -0.00001 -0.00003 -0.00089 -0.00092 2.68273 R38 2.64912 0.00045 0.00002 0.00222 0.00223 2.65135 R39 2.88391 -0.00064 0.00002 0.00085 0.00088 2.88478 R40 2.05842 -0.00033 0.00000 -0.00119 -0.00119 2.05723 R41 2.63447 -0.00108 -0.00001 -0.00172 -0.00173 2.63274 R42 2.05746 0.00009 0.00000 0.00029 0.00029 2.05775 R43 2.63279 -0.00076 0.00000 -0.00113 -0.00114 2.63166 R44 2.05651 -0.00006 0.00000 0.00003 0.00004 2.05655 R45 2.64801 0.00019 0.00000 -0.00017 -0.00017 2.64784 R46 2.88850 0.00040 -0.00003 -0.00052 -0.00055 2.88796 R47 2.05958 -0.00072 -0.00001 -0.00058 -0.00058 2.05900 R48 2.90819 0.00037 0.00000 0.00205 0.00205 2.91024 R49 2.91318 0.00007 -0.00002 -0.00097 -0.00099 2.91219 R50 2.07652 -0.00020 0.00000 -0.00089 -0.00090 2.07563 R51 2.07522 -0.00002 0.00000 -0.00017 -0.00018 2.07504 R52 2.06871 0.00024 0.00001 0.00143 0.00145 2.07016 R53 2.07309 0.00003 -0.00002 -0.00140 -0.00142 2.07167 R54 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07707 R55 2.07640 -0.00002 0.00001 0.00012 0.00012 2.07653 R56 2.07501 0.00015 0.00000 -0.00020 -0.00020 2.07482 R57 2.91177 0.00010 -0.00001 -0.00104 -0.00104 2.91073 R58 2.91234 0.00019 0.00000 0.00014 0.00014 2.91248 R59 2.07582 -0.00013 0.00000 -0.00017 -0.00017 2.07566 R60 2.07524 0.00010 0.00000 0.00014 0.00014 2.07538 R61 2.07245 -0.00003 -0.00002 -0.00271 -0.00273 2.06972 R62 2.07412 -0.00065 0.00003 -0.00044 -0.00041 2.07371 R63 2.07657 0.00000 0.00000 -0.00007 -0.00008 2.07650 R64 2.07691 -0.00008 0.00000 -0.00015 -0.00014 2.07676 R65 2.67655 -0.00069 -0.00005 -0.00292 -0.00296 2.67359 R66 2.68691 0.00014 0.00001 -0.00118 -0.00115 2.68576 R67 2.65198 -0.00005 0.00001 0.00053 0.00054 2.65252 R68 2.87956 0.00160 0.00001 0.00487 0.00488 2.88444 R69 2.05708 -0.00012 0.00000 -0.00052 -0.00052 2.05656 R70 2.62850 0.00016 -0.00001 0.00076 0.00074 2.62924 R71 2.05788 -0.00003 0.00000 -0.00009 -0.00009 2.05779 R72 2.63073 0.00027 0.00000 0.00056 0.00055 2.63129 R73 2.05721 -0.00007 0.00000 -0.00028 -0.00028 2.05693 R74 2.64922 0.00017 0.00001 0.00053 0.00053 2.64975 R75 2.89007 -0.00049 0.00003 0.00133 0.00136 2.89143 R76 2.07015 0.00006 0.00001 0.00111 0.00112 2.07126 R77 2.91370 0.00040 0.00001 0.00190 0.00191 2.91561 R78 2.90982 0.00098 0.00000 0.00187 0.00187 2.91169 R79 2.07623 -0.00025 0.00000 -0.00094 -0.00094 2.07530 R80 2.07220 0.00010 0.00000 -0.00003 -0.00003 2.07216 R81 2.07133 0.00020 -0.00001 -0.00031 -0.00032 2.07101 R82 2.07331 -0.00040 0.00000 -0.00069 -0.00070 2.07261 R83 2.07270 -0.00005 -0.00001 -0.00121 -0.00122 2.07148 R84 2.07585 -0.00016 -0.00001 -0.00041 -0.00042 2.07543 R85 2.06893 -0.00150 0.00000 -0.00282 -0.00282 2.06612 R86 2.90789 0.00035 0.00001 0.00177 0.00179 2.90968 R87 2.91800 -0.00001 0.00002 0.00080 0.00082 2.91882 R88 2.67405 0.00030 -0.00002 0.00148 0.00146 2.67551 R89 2.67241 0.00193 -0.00001 0.00399 0.00398 2.67640 R90 2.64971 0.00024 0.00000 0.00048 0.00048 2.65019 R91 2.88002 -0.00016 -0.00002 -0.00098 -0.00100 2.87901 R92 2.05793 -0.00010 0.00000 -0.00037 -0.00037 2.05756 R93 2.63352 -0.00104 -0.00001 -0.00266 -0.00268 2.63083 R94 2.05773 0.00010 0.00000 0.00033 0.00033 2.05806 R95 2.63166 0.00053 0.00001 0.00148 0.00149 2.63315 R96 2.05633 -0.00049 -0.00002 -0.00134 -0.00135 2.05497 R97 2.65040 -0.00014 0.00001 -0.00068 -0.00066 2.64974 R98 2.88320 0.00146 0.00000 0.00201 0.00201 2.88522 R99 2.05928 0.00022 0.00000 0.00073 0.00073 2.06001 R100 2.90814 0.00034 0.00000 0.00141 0.00141 2.90956 R101 2.91334 -0.00026 -0.00001 -0.00060 -0.00061 2.91273 R102 2.07592 0.00012 0.00000 0.00081 0.00082 2.07673 R103 2.07547 0.00000 0.00000 -0.00014 -0.00014 2.07533 R104 2.07139 -0.00024 0.00001 -0.00027 -0.00026 2.07113 R105 2.07783 -0.00024 0.00000 -0.00017 -0.00016 2.07767 R106 2.07672 -0.00006 0.00000 -0.00028 -0.00028 2.07644 R107 2.07563 -0.00012 0.00000 -0.00027 -0.00027 2.07536 R108 2.07681 -0.00009 0.00000 -0.00058 -0.00057 2.07624 R109 2.91388 0.00022 0.00000 -0.00020 -0.00020 2.91368 R110 2.90854 0.00030 -0.00002 0.00053 0.00051 2.90905 R111 2.07684 -0.00004 0.00001 0.00024 0.00025 2.07708 R112 2.07692 0.00000 0.00000 0.00006 0.00007 2.07699 R113 2.07565 0.00018 0.00001 0.00037 0.00038 2.07603 R114 2.07432 -0.00008 0.00002 0.00155 0.00157 2.07589 R115 2.07497 0.00000 -0.00001 -0.00014 -0.00015 2.07482 R116 2.07487 0.00000 -0.00001 -0.00015 -0.00016 2.07471 R117 2.07538 0.00014 0.00001 0.00068 0.00069 2.07607 R118 2.06916 -0.00005 0.00000 0.00032 0.00032 2.06948 R119 2.07594 0.00001 0.00000 -0.00007 -0.00007 2.07587 R120 2.07446 0.00001 0.00000 0.00011 0.00011 2.07457 R121 2.07644 0.00006 0.00000 0.00016 0.00016 2.07660 R122 2.07499 -0.00007 0.00000 -0.00035 -0.00035 2.07464 A1 2.00352 0.00359 0.00007 -0.00275 -0.00282 2.00070 A2 1.60420 -0.00206 0.00005 -0.01760 -0.01760 1.58659 A3 1.76079 0.00067 -0.00041 -0.00863 -0.00908 1.75171 A4 2.07772 -0.00328 0.00010 -0.01112 -0.01099 2.06673 A5 1.69197 -0.00099 0.00011 -0.01627 -0.01616 1.67581 A6 1.71662 0.00429 -0.00008 0.00879 0.00864 1.72526 A7 1.65242 -0.00392 -0.00008 -0.00836 -0.00844 1.64397 A8 2.13026 0.00763 0.00021 0.01001 0.01018 2.14044 A9 2.05874 -0.00653 -0.00020 -0.00855 -0.00879 2.04994 A10 2.09341 -0.00112 0.00001 -0.00131 -0.00123 2.09218 A11 2.07338 -0.00057 -0.00002 -0.00022 -0.00032 2.07306 A12 2.15870 0.00272 -0.00001 -0.00088 -0.00102 2.15768 A13 2.05107 -0.00215 0.00003 0.00089 0.00078 2.05186 A14 2.07634 -0.00005 0.00000 0.00118 0.00117 2.07751 A15 2.11978 0.00065 0.00001 0.00047 0.00049 2.12027 A16 2.08702 -0.00060 -0.00002 -0.00161 -0.00163 2.08539 A17 2.09975 0.00017 0.00000 0.00039 0.00038 2.10013 A18 2.08266 -0.00034 -0.00001 -0.00126 -0.00126 2.08140 A19 2.10049 0.00017 0.00002 0.00093 0.00094 2.10142 A20 2.08966 0.00020 0.00007 0.00084 0.00089 2.09054 A21 2.11910 -0.00012 -0.00002 0.00009 0.00011 2.11921 A22 2.07439 -0.00008 -0.00005 -0.00089 -0.00097 2.07342 A23 2.07395 0.00148 0.00003 0.00129 0.00120 2.07514 A24 2.16479 -0.00186 0.00011 0.00037 0.00022 2.16501 A25 2.04140 0.00043 -0.00011 0.00108 0.00072 2.04212 A26 1.89757 -0.00007 -0.00002 0.00032 0.00030 1.89787 A27 1.96330 0.00084 0.00001 0.00451 0.00452 1.96782 A28 1.94313 -0.00058 0.00000 -0.00643 -0.00643 1.93670 A29 1.84783 -0.00043 0.00000 -0.00110 -0.00111 1.84672 A30 1.87723 0.00077 0.00001 0.00103 0.00104 1.87827 A31 1.92998 -0.00050 -0.00001 0.00181 0.00181 1.93180 A32 1.94990 -0.00002 -0.00001 -0.00147 -0.00148 1.94842 A33 1.91044 0.00015 0.00000 0.00087 0.00087 1.91130 A34 1.93512 0.00012 0.00000 0.00091 0.00091 1.93603 A35 1.88174 -0.00012 0.00000 -0.00036 -0.00036 1.88138 A36 1.88862 -0.00005 0.00000 -0.00017 -0.00017 1.88845 A37 1.89648 -0.00009 0.00001 0.00022 0.00023 1.89671 A38 1.94611 0.00029 -0.00001 -0.00352 -0.00353 1.94258 A39 1.92647 -0.00004 0.00000 0.00058 0.00058 1.92705 A40 1.92288 -0.00013 0.00001 0.00024 0.00024 1.92312 A41 1.88685 0.00002 0.00000 0.00263 0.00264 1.88949 A42 1.88547 -0.00019 0.00000 -0.00041 -0.00042 1.88505 A43 1.89464 0.00004 0.00000 0.00060 0.00060 1.89524 A44 1.90790 -0.00040 0.00007 -0.00277 -0.00268 1.90523 A45 1.98445 -0.00208 -0.00023 -0.01517 -0.01539 1.96906 A46 1.91157 0.00210 0.00012 0.01171 0.01183 1.92340 A47 1.84640 0.00136 0.00004 0.00982 0.00985 1.85625 A48 1.86815 -0.00087 -0.00008 -0.00320 -0.00329 1.86486 A49 1.94062 -0.00012 0.00007 -0.00012 -0.00001 1.94061 A50 1.95045 -0.00133 -0.00006 -0.00728 -0.00735 1.94309 A51 1.90855 0.00070 0.00006 0.00560 0.00566 1.91421 A52 1.93639 -0.00035 -0.00007 -0.00391 -0.00400 1.93239 A53 1.88138 0.00040 0.00006 0.00331 0.00339 1.88477 A54 1.89639 0.00061 0.00002 0.00081 0.00079 1.89718 A55 1.88888 0.00004 0.00000 0.00192 0.00193 1.89081 A56 1.93572 -0.00033 0.00000 -0.00096 -0.00096 1.93476 A57 1.92565 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0.00043 0.00257 0.02544 0.02803 -1.55818 D269 2.49610 0.00089 0.00237 0.02285 0.02526 2.52136 D270 -2.73848 -0.00054 0.00212 -0.00282 -0.00073 -2.73922 D271 1.51510 -0.00010 0.00228 0.00628 0.00854 1.52365 D272 -0.68578 0.00036 0.00208 0.00369 0.00578 -0.68001 D273 -1.07293 0.00001 0.00014 0.01802 0.01816 -1.05477 D274 3.12339 -0.00004 0.00013 0.01727 0.01740 3.14079 D275 1.03196 0.00006 0.00013 0.01904 0.01918 1.05114 D276 3.14110 0.00004 0.00018 0.01265 0.01283 -3.12925 D277 1.05423 -0.00002 0.00017 0.01190 0.01207 1.06631 D278 -1.03719 0.00008 0.00018 0.01368 0.01385 -1.02334 D279 1.11233 0.00006 0.00018 0.01191 0.01209 1.12442 D280 -0.97454 0.00001 0.00017 0.01116 0.01133 -0.96320 D281 -3.06596 0.00011 0.00017 0.01294 0.01311 -3.05285 D282 -0.98647 -0.00008 0.00000 -0.00093 -0.00093 -0.98740 D283 -3.07957 -0.00005 0.00001 -0.00065 -0.00065 -3.08022 D284 1.11104 -0.00005 0.00001 -0.00063 -0.00061 1.11043 D285 1.07399 -0.00006 -0.00001 0.00077 0.00076 1.07476 D286 -1.01911 -0.00002 0.00000 0.00105 0.00105 -1.01806 D287 -3.11168 -0.00003 0.00000 0.00108 0.00108 -3.11060 D288 3.10151 0.00004 0.00001 0.00422 0.00423 3.10574 D289 1.00841 0.00008 0.00002 0.00450 0.00452 1.01293 D290 -1.08416 0.00007 0.00002 0.00453 0.00455 -1.07961 D291 -1.05947 -0.00056 0.00016 -0.02286 -0.02269 -1.08216 D292 3.12610 -0.00054 0.00010 -0.02413 -0.02401 3.10209 D293 1.02632 -0.00049 0.00010 -0.02272 -0.02261 1.00371 D294 -3.09670 -0.00011 0.00035 -0.01997 -0.01963 -3.11633 D295 1.08888 -0.00009 0.00030 -0.02125 -0.02096 1.06792 D296 -1.01091 -0.00004 0.00029 -0.01984 -0.01956 -1.03046 D297 1.15872 0.00035 0.00046 -0.01533 -0.01488 1.14384 D298 -0.93889 0.00037 0.00040 -0.01660 -0.01621 -0.95510 D299 -3.03867 0.00042 0.00040 -0.01520 -0.01480 -3.05348 D300 -0.90444 -0.00040 0.00106 0.01273 0.01379 -0.89065 D301 -2.99816 -0.00046 0.00110 0.01230 0.01340 -2.98476 D302 1.20191 -0.00016 0.00116 0.01631 0.01748 1.21939 D303 1.16166 0.00042 0.00104 0.02152 0.02255 1.18421 D304 -0.93206 0.00036 0.00108 0.02109 0.02217 -0.90989 D305 -3.01517 0.00066 0.00114 0.02510 0.02625 -2.98892 D306 -3.08706 -0.00008 0.00099 0.01355 0.01454 -3.07252 D307 1.10241 -0.00014 0.00103 0.01312 0.01416 1.11657 D308 -0.98070 0.00015 0.00110 0.01714 0.01823 -0.96247 Item Value Threshold Converged? Maximum Force 0.007634 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.403673 0.001800 NO RMS Displacement 0.074162 0.001200 NO Predicted change in Energy=-8.445459D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 05:40:01 2017, MaxMem= 2147483648 cpu: 57.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.67D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.894003 -0.473238 0.768702 2 33 0 -1.749845 -0.000578 0.506035 3 32 0 0.098579 -0.672615 -1.017860 4 6 0 3.651770 -1.299321 0.281273 5 6 0 3.753810 -2.454495 -0.534569 6 6 0 5.028886 -2.916345 -0.895236 7 1 0 5.111448 -3.777670 -1.555034 8 6 0 6.185492 -2.301168 -0.423335 9 1 0 7.165599 -2.673737 -0.717311 10 6 0 6.074637 -1.222681 0.449637 11 1 0 6.973076 -0.762618 0.857485 12 6 0 4.824325 -0.711733 0.824946 13 6 0 2.547448 -3.206639 -1.089073 14 1 0 1.650251 -2.878382 -0.551566 15 6 0 2.638843 -4.729327 -0.863378 16 1 0 3.455012 -5.176546 -1.445611 17 1 0 1.700709 -5.204157 -1.180834 18 1 0 2.807879 -4.959040 0.196272 19 6 0 2.338583 -2.889221 -2.582992 20 1 0 2.225101 -1.810183 -2.749314 21 1 0 1.437157 -3.392194 -2.959208 22 1 0 3.202384 -3.234183 -3.168382 23 6 0 4.817009 0.419090 1.852138 24 1 0 3.787931 0.740598 2.023811 25 6 0 5.585888 1.663603 1.375054 26 1 0 6.646118 1.435290 1.199192 27 1 0 5.530513 2.448707 2.141102 28 1 0 5.152510 2.055227 0.448262 29 6 0 5.359464 -0.086933 3.205992 30 1 0 4.783895 -0.952503 3.558643 31 1 0 5.295525 0.709549 3.960616 32 1 0 6.411053 -0.390723 3.114853 33 6 0 2.237487 1.435257 0.255590 34 6 0 2.914573 1.809616 -0.934398 35 6 0 3.188492 3.168713 -1.149629 36 1 0 3.710587 3.462290 -2.058679 37 6 0 2.802043 4.144094 -0.232974 38 1 0 3.041622 5.191144 -0.411909 39 6 0 2.085353 3.772484 0.901765 40 1 0 1.750614 4.536117 1.601168 41 6 0 1.776869 2.429876 1.157777 42 6 0 3.296176 0.830795 -2.041953 43 1 0 3.050299 -0.180015 -1.717948 44 6 0 4.802197 0.842828 -2.363603 45 1 0 5.119464 1.822412 -2.745938 46 1 0 5.022285 0.092303 -3.134330 47 1 0 5.394461 0.604335 -1.473422 48 6 0 2.458301 1.103166 -3.306333 49 1 0 1.391507 0.984688 -3.083286 50 1 0 2.730058 0.391857 -4.098982 51 1 0 2.627975 2.121660 -3.682305 52 6 0 0.969565 2.103639 2.413703 53 1 0 0.622504 1.064251 2.345105 54 6 0 -0.295629 2.972770 2.541756 55 1 0 -0.047962 4.032925 2.687333 56 1 0 -0.882057 2.641574 3.409252 57 1 0 -0.926081 2.884762 1.650489 58 6 0 1.845551 2.215690 3.676814 59 1 0 2.693800 1.521041 3.630534 60 1 0 1.255546 1.981694 4.573797 61 1 0 2.240871 3.235989 3.779099 62 6 0 -2.982056 1.471674 -0.078621 63 6 0 -2.618088 2.466041 -1.016931 64 6 0 -3.598881 3.366877 -1.460526 65 1 0 -3.327519 4.109905 -2.207944 66 6 0 -4.898145 3.330310 -0.964156 67 1 0 -5.647455 4.031016 -1.329288 68 6 0 -5.221845 2.407015 0.026585 69 1 0 -6.222609 2.404561 0.454666 70 6 0 -4.281375 1.479592 0.497260 71 6 0 -1.210569 2.630766 -1.584017 72 1 0 -0.533652 1.937398 -1.071783 73 6 0 -0.658467 4.048855 -1.329712 74 1 0 -1.224291 4.802922 -1.892977 75 1 0 0.391481 4.095453 -1.642506 76 1 0 -0.708751 4.305076 -0.265342 77 6 0 -1.170023 2.300034 -3.088356 78 1 0 -1.378335 1.238198 -3.267340 79 1 0 -0.180931 2.529889 -3.501246 80 1 0 -1.916750 2.894270 -3.631940 81 6 0 -4.719078 0.574708 1.650836 82 1 0 -3.877636 -0.057999 1.945887 83 6 0 -2.931127 -1.567723 0.107029 84 6 0 -3.526747 -1.747241 -1.164803 85 6 0 -4.367426 -2.852211 -1.362494 86 1 0 -4.840193 -2.986363 -2.334097 87 6 0 -4.590689 -3.782272 -0.350913 88 1 0 -5.239206 -4.639074 -0.528145 89 6 0 -3.969376 -3.617513 0.885370 90 1 0 -4.130102 -4.357647 1.665694 91 6 0 -3.145726 -2.511835 1.140698 92 6 0 -3.277840 -0.836856 -2.360764 93 1 0 -2.591831 -0.044985 -2.059642 94 6 0 -4.569766 -0.149934 -2.839980 95 1 0 -5.317111 -0.893787 -3.149612 96 1 0 -4.354042 0.497597 -3.700354 97 1 0 -4.997277 0.466583 -2.041013 98 6 0 -2.589505 -1.608875 -3.503544 99 1 0 -1.650950 -2.062416 -3.153948 100 1 0 -2.360092 -0.926019 -4.333269 101 1 0 -3.235341 -2.410456 -3.886272 102 6 0 -2.448865 -2.403071 2.494820 103 1 0 -2.213543 -1.344270 2.670034 104 6 0 -1.102588 -3.152802 2.442348 105 1 0 -1.270805 -4.220463 2.242540 106 1 0 -0.563779 -3.054139 3.395218 107 1 0 -0.470286 -2.747935 1.640369 108 6 0 -3.312368 -2.857960 3.685283 109 1 0 -4.293400 -2.364123 3.664390 110 1 0 -2.807869 -2.601476 4.626126 111 1 0 -3.473994 -3.943888 3.684491 112 6 0 -5.880267 -0.354218 1.251436 113 1 0 -6.155516 -1.001408 2.095431 114 1 0 -5.601528 -0.989487 0.404068 115 1 0 -6.764762 0.234683 0.972915 116 6 0 -5.078525 1.412186 2.897889 117 1 0 -4.238536 2.054073 3.193856 118 1 0 -5.326246 0.746704 3.736531 119 1 0 -5.947309 2.054918 2.704513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0765428 0.0416983 0.0374032 Leave Link 202 at Sat Oct 7 05:40:02 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11019.5126907871 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3345966763 Hartrees. Nuclear repulsion after empirical dispersion term = 11019.1780941108 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 05:40:02 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.83D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8178104648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1517 1529 1538 1541 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 05:47:26 2017, MaxMem= 2147483648 cpu: 3538.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 05:47:26 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001950 -0.004199 -0.002293 Ang= 0.59 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26364883384 Leave Link 401 at Sat Oct 7 05:48:09 2017, MaxMem= 2147483648 cpu: 336.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20871669501 DIIS: error= 1.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20871669501 IErMin= 1 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 3.60D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.436 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-04 MaxDP=1.19D-02 OVMax= 2.59D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.19D-04 CP: 1.00D+00 E= -8421.22290297250 Delta-E= -0.014186277487 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22290297250 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 3.60D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.107D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D-01 0.989D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=4.77D-03 DE=-1.42D-02 OVMax= 1.15D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 9.62D-01 E= -8421.22231571182 Delta-E= 0.000587260678 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22290297250 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 4.20D-04 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.161D-02 0.713D+00 0.288D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.577D-03 0.764D+00 0.236D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=3.68D-03 DE= 5.87D-04 OVMax= 9.80D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.04D-06 CP: 1.00D+00 9.82D-01 5.03D-01 E= -8421.22300945965 Delta-E= -0.000693747832 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22300945965 IErMin= 4 ErrMin= 8.24D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-05 BMatP= 4.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.422D+00 0.123D+00 0.457D+00 Coeff: -0.169D-02 0.422D+00 0.123D+00 0.457D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.72D-03 DE=-6.94D-04 OVMax= 8.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.80D-06 CP: 1.00D+00 9.90D-01 3.93D-01 4.40D-01 E= -8421.22302328567 Delta-E= -0.000013826022 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22302328567 IErMin= 5 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 8.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.255D+00 0.624D-01 0.381D+00 0.303D+00 Coeff: -0.114D-02 0.255D+00 0.624D-01 0.381D+00 0.303D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=1.49D-03 DE=-1.38D-05 OVMax= 7.26D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 9.90D-01 3.81D-01 7.12D-01 2.68D-01 E= -8421.22303373316 Delta-E= -0.000010447489 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22303373316 IErMin= 6 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 3.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.102D+00 0.195D-01 0.203D+00 0.282D+00 0.393D+00 Coeff: -0.475D-03 0.102D+00 0.195D-01 0.203D+00 0.282D+00 0.393D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=4.19D-04 DE=-1.04D-05 OVMax= 2.20D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22494238809 Delta-E= -0.001908654929 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22494238809 IErMin= 1 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-05 BMatP= 4.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=4.19D-04 DE=-1.91D-03 OVMax= 1.90D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -8421.22495112170 Delta-E= -0.000008733612 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22495112170 IErMin= 1 ErrMin= 3.28D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 4.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00 0.810D+00 Coeff: 0.190D+00 0.810D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=8.47D-04 DE=-8.73D-06 OVMax= 4.42D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.03D+00 E= -8421.22493752732 Delta-E= 0.000013594388 Rises=F Damp=F DIIS: error= 9.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22495112170 IErMin= 1 ErrMin= 3.28D-05 ErrMax= 9.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 8.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-02 0.709D+00 0.283D+00 Coeff: 0.750D-02 0.709D+00 0.283D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=9.31D-04 DE= 1.36D-05 OVMax= 4.95D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.04D+00 2.24D-01 E= -8421.22495259312 Delta-E= -0.000015065802 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22495259312 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 8.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.506D+00 0.225D+00 0.275D+00 Coeff: -0.610D-02 0.506D+00 0.225D+00 0.275D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=4.02D-04 DE=-1.51D-05 OVMax= 1.96D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 6.72D-07 CP: 1.00D+00 1.05D+00 4.03D-01 5.24D-01 E= -8421.22495358263 Delta-E= -0.000000989516 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22495358263 IErMin= 5 ErrMin= 8.48D-06 ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.256D+00 0.123D+00 0.241D+00 0.387D+00 Coeff: -0.647D-02 0.256D+00 0.123D+00 0.241D+00 0.387D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.02D-04 DE=-9.90D-07 OVMax= 4.88D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.05D+00 3.67D-01 6.26D-01 7.13D-01 E= -8421.22495372089 Delta-E= -0.000000138254 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22495372089 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-02 0.773D-01 0.415D-01 0.121D+00 0.281D+00 0.482D+00 Coeff: -0.353D-02 0.773D-01 0.415D-01 0.121D+00 0.281D+00 0.482D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.96D-05 DE=-1.38D-07 OVMax= 4.76D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.95D-08 CP: 1.00D+00 1.05D+00 3.68D-01 6.28D-01 7.89D-01 CP: 9.53D-01 E= -8421.22495373497 Delta-E= -0.000000014086 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22495373497 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.304D-02 0.464D-02 0.401D-01 0.124D+00 0.339D+00 Coeff-Com: 0.490D+00 Coeff: -0.106D-02 0.304D-02 0.464D-02 0.401D-01 0.124D+00 0.339D+00 Coeff: 0.490D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=1.99D-05 DE=-1.41D-08 OVMax= 1.59D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 1.05D+00 3.72D-01 6.37D-01 8.00D-01 CP: 1.04D+00 8.89D-01 E= -8421.22495373587 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22495373587 IErMin= 8 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 9.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.108D-01-0.391D-02 0.723D-02 0.377D-01 0.154D+00 Coeff-Com: 0.361D+00 0.455D+00 Coeff: -0.195D-03-0.108D-01-0.391D-02 0.723D-02 0.377D-01 0.154D+00 Coeff: 0.361D+00 0.455D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=9.29D-06 DE=-8.99D-10 OVMax= 7.38D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.05D+00 3.73D-01 6.44D-01 8.09D-01 CP: 1.05D+00 9.24D-01 8.57D-01 E= -8421.22495373734 Delta-E= -0.000000001466 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22495373734 IErMin= 9 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.845D-02-0.389D-02-0.342D-02 0.186D-03 0.367D-01 Coeff-Com: 0.157D+00 0.334D+00 0.487D+00 Coeff: 0.749D-04-0.845D-02-0.389D-02-0.342D-02 0.186D-03 0.367D-01 Coeff: 0.157D+00 0.334D+00 0.487D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.18D-06 DE=-1.47D-09 OVMax= 4.50D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.93D-09 CP: 1.00D+00 1.05D+00 3.73D-01 6.46D-01 8.14D-01 CP: 1.06D+00 9.42D-01 8.98D-01 8.46D-01 E= -8421.22495373781 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22495373781 IErMin=10 ErrMin= 8.45D-08 ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 4.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04-0.318D-02-0.171D-02-0.346D-02-0.782D-02-0.940D-02 Coeff-Com: 0.225D-01 0.111D+00 0.306D+00 0.586D+00 Coeff: 0.993D-04-0.318D-02-0.171D-02-0.346D-02-0.782D-02-0.940D-02 Coeff: 0.225D-01 0.111D+00 0.306D+00 0.586D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=1.16D-06 DE=-4.73D-10 OVMax= 3.11D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.01D-09 CP: 1.00D+00 1.05D+00 3.73D-01 6.46D-01 8.15D-01 CP: 1.07D+00 9.48D-01 9.33D-01 9.54D-01 9.49D-01 E= -8421.22495373745 Delta-E= 0.000000000360 Rises=F Damp=F DIIS: error= 6.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22495373781 IErMin=11 ErrMin= 6.84D-08 ErrMax= 6.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 6.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-04-0.405D-04-0.240D-03-0.165D-02-0.656D-02-0.177D-01 Coeff-Com: -0.270D-01-0.945D-02 0.964D-01 0.465D+00 0.501D+00 Coeff: 0.541D-04-0.405D-04-0.240D-03-0.165D-02-0.656D-02-0.177D-01 Coeff: -0.270D-01-0.945D-02 0.964D-01 0.465D+00 0.501D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=4.72D-07 DE= 3.60D-10 OVMax= 1.44D-06 SCF Done: E(UB97D) = -8421.22495374 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403814429626D+03 PE=-4.204554273015D+04 EE= 1.420132525268D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 06:05:52 2017, MaxMem= 2147483648 cpu: 8481.2 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 06:05:59 2017, MaxMem= 2147483648 cpu: 45.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 06:05:59 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 06:08:06 2017, MaxMem= 2147483648 cpu: 982.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.01823323D-03 1.33963731D-01-3.36331282D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000242956 0.000881936 -0.000290679 2 33 0.000502415 -0.000380045 0.000980768 3 32 -0.000428160 0.001691419 0.000559617 4 6 -0.000381078 0.000410430 -0.000117508 5 6 -0.000589850 -0.000341392 -0.000980949 6 6 0.000495734 0.000317606 0.000246374 7 1 0.000068068 0.000251623 0.000101084 8 6 -0.000033867 -0.000340803 0.000316099 9 1 0.000036788 -0.000037480 -0.000015166 10 6 -0.000401878 0.000494719 0.000292491 11 1 0.000031862 0.000069917 0.000053737 12 6 0.000408309 -0.000436697 -0.000280905 13 6 -0.000022290 0.000391874 0.000639329 14 1 0.000036335 -0.000451310 -0.000017470 15 6 -0.000010215 -0.000252697 -0.000054393 16 1 -0.000171865 -0.000007465 -0.000083647 17 1 -0.000048159 0.000008179 0.000001650 18 1 0.000031141 0.000039651 0.000048135 19 6 0.000037190 -0.000099676 -0.000201064 20 1 -0.000144416 0.000956845 -0.000561938 21 1 -0.000054304 -0.000119397 -0.000017200 22 1 -0.000001415 -0.000017579 0.000067393 23 6 -0.001279213 0.000395270 0.000631109 24 1 -0.000359188 0.000969823 0.000265785 25 6 0.000285175 -0.000681408 -0.000155623 26 1 0.000026826 0.000352526 0.000109634 27 1 -0.000034315 -0.000137117 -0.000071406 28 1 -0.000554838 0.000035569 0.000444617 29 6 0.000104046 -0.000229370 -0.000401132 30 1 0.000117670 0.000061723 0.000005013 31 1 -0.000067213 -0.000024303 -0.000148764 32 1 0.000050243 -0.000071764 0.000117128 33 6 -0.000703283 -0.000873070 0.000399740 34 6 0.001602576 0.000159483 -0.000123503 35 6 0.000275877 0.000538032 -0.000065439 36 1 -0.000272925 0.000170646 -0.000246142 37 6 -0.000674072 -0.000027407 0.000239430 38 1 0.000245293 0.000026021 -0.000146696 39 6 -0.000414641 -0.000012612 0.000159407 40 1 -0.000167697 -0.000012080 -0.000068555 41 6 -0.000125100 0.000101077 -0.001043045 42 6 0.000151442 -0.000654745 -0.000274079 43 1 -0.000005676 -0.001069787 0.000007773 44 6 -0.000152714 -0.000120464 0.000612824 45 1 0.000302676 -0.000415825 0.000135929 46 1 0.000049667 0.000138828 0.000020043 47 1 0.000406878 -0.000121524 -0.000503595 48 6 -0.000831776 -0.000539789 -0.000445753 49 1 0.000835564 -0.000406122 -0.000274520 50 1 0.000030434 -0.000053502 -0.000031172 51 1 0.000066305 0.000241209 -0.000089647 52 6 0.000321174 -0.000671969 0.000064395 53 1 0.000067311 0.000104671 -0.000235211 54 6 0.000274392 0.000091984 0.000485407 55 1 -0.000101001 0.000154174 0.000023201 56 1 0.000136387 -0.000212387 0.000155490 57 1 0.000503024 -0.000006388 -0.000768224 58 6 -0.000232523 0.000217815 0.000115121 59 1 0.000408487 -0.000421588 0.000516232 60 1 -0.000028871 -0.000002383 0.000055976 61 1 -0.000012194 0.000152760 0.000026659 62 6 0.000003562 0.000885662 0.000577628 63 6 -0.000774642 -0.000156994 -0.000571230 64 6 -0.000454715 -0.000035874 -0.000096915 65 1 -0.000208285 -0.000254434 -0.000013516 66 6 -0.000176254 0.000085044 0.000036384 67 1 -0.000046737 -0.000076550 0.000047070 68 6 -0.000099545 0.000297930 0.000233378 69 1 0.000073679 0.000160820 0.000096229 70 6 0.000536517 -0.000146203 0.000374966 71 6 0.000650146 -0.001023131 0.000242868 72 1 0.000428766 -0.000915313 -0.000358122 73 6 0.000168342 0.000376656 -0.000168833 74 1 0.000438012 -0.000025976 -0.000157991 75 1 0.000072034 0.000221902 0.000133158 76 1 -0.000023346 0.000045618 0.000196814 77 6 0.000011979 0.000212938 -0.000027410 78 1 0.000183914 0.000161002 -0.000096533 79 1 -0.000673070 0.000098336 -0.000055415 80 1 -0.000042899 0.000064010 -0.000047771 81 6 -0.000062147 -0.000379329 0.000164218 82 1 -0.000139142 0.000166205 -0.000206149 83 6 -0.000013905 0.000135714 -0.000635544 84 6 -0.000693658 -0.000244154 0.000776562 85 6 -0.000087397 0.000644147 0.000304242 86 1 -0.000045749 0.000040885 0.000071343 87 6 0.000239212 -0.000018649 -0.000480958 88 1 0.000061822 -0.000009125 0.000138277 89 6 -0.000058192 -0.000688562 0.000542715 90 1 0.000175229 -0.000050148 0.000433847 91 6 -0.000198338 0.001509732 -0.000186724 92 6 0.000327323 0.000029332 -0.000064450 93 1 0.000047373 -0.000348642 0.000150346 94 6 0.000029620 -0.000183549 -0.000037972 95 1 -0.000138765 -0.000179942 0.000074105 96 1 0.000033199 -0.000119472 -0.000088575 97 1 -0.000048088 0.000028141 -0.000243986 98 6 -0.000071475 -0.000001312 -0.000131189 99 1 0.000157063 -0.000101056 0.000042994 100 1 0.000014799 0.000001898 -0.000090942 101 1 -0.000086788 -0.000048947 -0.000052097 102 6 0.000853364 -0.000241882 -0.000008521 103 1 0.000541738 -0.000693615 -0.000253210 104 6 -0.000340378 0.000379910 0.000082573 105 1 -0.000096802 -0.000055623 0.000110509 106 1 0.000048866 -0.000052748 -0.000030607 107 1 -0.000058724 0.000061726 -0.000007418 108 6 -0.000108760 0.000091361 -0.000546127 109 1 -0.000488888 0.000277566 0.000457125 110 1 0.000073395 -0.000050776 0.000047876 111 1 0.000047033 0.000319990 -0.000436878 112 6 0.000028343 -0.000043818 0.000091018 113 1 -0.000119704 -0.000121460 -0.000071414 114 1 0.000009189 -0.000046699 0.000301114 115 1 0.000109711 -0.000118867 -0.000043856 116 6 0.000082630 0.000001700 -0.000553363 117 1 -0.000060963 0.000009468 -0.000045466 118 1 -0.000006757 0.000020456 -0.000095512 119 1 0.000129740 -0.000070961 -0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691419 RMS 0.000363996 Leave Link 716 at Sat Oct 7 06:08:06 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577738 RMS 0.000673154 Search for a local minimum. Step number 29 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67315D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 DE= -3.04D-04 DEPred=-8.45D-04 R= 3.60D-01 Trust test= 3.60D-01 RLast= 2.97D-01 DXMaxT set to 7.07D-02 ITU= 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00121 0.00224 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.00234 0.00237 0.00241 0.00244 Eigenvalues --- 0.00253 0.00275 0.00372 0.00380 0.00410 Eigenvalues --- 0.00427 0.00460 0.00513 0.00741 0.01016 Eigenvalues --- 0.01081 0.01112 0.01148 0.01225 0.01245 Eigenvalues --- 0.01274 0.01300 0.01363 0.01492 0.01537 Eigenvalues --- 0.01674 0.01816 0.01898 0.01907 0.01932 Eigenvalues --- 0.02015 0.02079 0.02106 0.02114 0.02115 Eigenvalues --- 0.02121 0.02125 0.02132 0.02137 0.02151 Eigenvalues --- 0.02159 0.02162 0.02168 0.02181 0.02194 Eigenvalues --- 0.02196 0.02202 0.02280 0.02377 0.02759 Eigenvalues --- 0.03131 0.03513 0.03609 0.03623 0.03655 Eigenvalues --- 0.03692 0.03755 0.03826 0.03985 0.04154 Eigenvalues --- 0.04733 0.04786 0.04834 0.04859 0.04867 Eigenvalues --- 0.04893 0.04920 0.04935 0.05048 0.05265 Eigenvalues --- 0.05321 0.05338 0.05386 0.05396 0.05404 Eigenvalues --- 0.05417 0.05427 0.05441 0.05450 0.05452 Eigenvalues --- 0.05455 0.05465 0.05469 0.05473 0.05476 Eigenvalues --- 0.05479 0.05489 0.05502 0.05517 0.05539 Eigenvalues --- 0.05542 0.05545 0.05552 0.05557 0.05558 Eigenvalues --- 0.05570 0.05575 0.05581 0.05583 0.05583 Eigenvalues --- 0.05590 0.05593 0.05597 0.05608 0.05617 Eigenvalues --- 0.05648 0.05709 0.05779 0.05918 0.06445 Eigenvalues --- 0.07055 0.07914 0.08482 0.09927 0.11006 Eigenvalues --- 0.11745 0.13162 0.13868 0.14001 0.14877 Eigenvalues --- 0.15452 0.15599 0.15702 0.15897 0.15919 Eigenvalues --- 0.15962 0.15976 0.15995 0.15996 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16018 0.16031 0.16044 0.16052 0.16062 Eigenvalues --- 0.16071 0.16107 0.16151 0.16189 0.16410 Eigenvalues --- 0.16451 0.16599 0.16793 0.16994 0.17133 Eigenvalues --- 0.17328 0.17500 0.17679 0.18016 0.18120 Eigenvalues --- 0.18294 0.18418 0.18582 0.18780 0.19026 Eigenvalues --- 0.19441 0.20265 0.21432 0.21964 0.22081 Eigenvalues --- 0.22136 0.22171 0.23254 0.23451 0.23480 Eigenvalues --- 0.23564 0.24090 0.24480 0.24579 0.24723 Eigenvalues --- 0.24871 0.24919 0.24984 0.25317 0.25900 Eigenvalues --- 0.26521 0.27659 0.28045 0.28112 0.28225 Eigenvalues --- 0.28255 0.28291 0.28320 0.28341 0.28346 Eigenvalues --- 0.28373 0.28412 0.28430 0.28492 0.28544 Eigenvalues --- 0.28589 0.28621 0.28781 0.29277 0.29419 Eigenvalues --- 0.29458 0.29552 0.29744 0.29984 0.30233 Eigenvalues --- 0.30531 0.32822 0.33152 0.33749 0.33762 Eigenvalues --- 0.33767 0.33779 0.33788 0.33790 0.33796 Eigenvalues --- 0.33799 0.33802 0.33810 0.33812 0.33814 Eigenvalues --- 0.33818 0.33825 0.33840 0.33845 0.33851 Eigenvalues --- 0.33863 0.33870 0.33876 0.33884 0.33891 Eigenvalues --- 0.33892 0.33894 0.33895 0.33909 0.33917 Eigenvalues --- 0.33922 0.33926 0.33928 0.33933 0.33946 Eigenvalues --- 0.33951 0.33967 0.34003 0.34013 0.34026 Eigenvalues --- 0.34037 0.34044 0.34079 0.34087 0.34111 Eigenvalues --- 0.34150 0.34159 0.34170 0.34256 0.34278 Eigenvalues --- 0.34355 0.34384 0.34448 0.34458 0.34653 Eigenvalues --- 0.34739 0.34812 0.34915 0.34918 0.34920 Eigenvalues --- 0.34921 0.34921 0.34979 0.34989 0.35006 Eigenvalues --- 0.35022 0.35071 0.35104 0.35150 0.35270 Eigenvalues --- 0.36258 0.37825 0.38265 0.38522 0.39456 Eigenvalues --- 0.39907 0.40696 0.42515 0.42602 0.42838 Eigenvalues --- 0.43158 0.43252 0.45094 0.45110 0.45189 Eigenvalues --- 0.45255 0.45365 0.45507 0.45553 0.45692 Eigenvalues --- 0.46598 0.46631 0.46779 0.46931 0.48065 Eigenvalues --- 0.56770 0.61795 0.69888 0.82524 1.19243 Eigenvalues --- 2.35617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-5.14390073D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.04D-04 SmlDif= 1.00D-05 RMS Error= 0.1675553909D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.61735 0.38265 Iteration 1 RMS(Cart)= 0.12299791 RMS(Int)= 0.00315677 Iteration 2 RMS(Cart)= 0.00631584 RMS(Int)= 0.00002623 Iteration 3 RMS(Cart)= 0.00002416 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 ITry= 1 IFail=0 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80121 -0.00057 -0.00450 0.01584 0.01134 4.81255 R2 3.78405 0.00254 -0.00190 0.01638 0.01448 3.79854 R3 3.79059 0.00369 0.00049 0.00895 0.00944 3.80003 R4 4.70180 0.00111 0.00147 -0.00398 -0.00251 4.69928 R5 3.79251 0.00046 0.00179 -0.00379 -0.00200 3.79051 R6 3.78444 0.00042 -0.00014 -0.00521 -0.00535 3.77909 R7 2.67944 0.00126 -0.00048 0.00409 0.00359 2.68303 R8 2.68296 0.00166 0.00162 -0.00381 -0.00221 2.68075 R9 2.65182 -0.00055 -0.00020 -0.00040 -0.00059 2.65123 R10 2.88362 0.00010 -0.00011 -0.00075 -0.00086 2.88276 R11 2.05627 0.00011 0.00017 -0.00022 -0.00005 2.05622 R12 2.63132 -0.00018 -0.00013 0.00063 0.00051 2.63183 R13 2.05784 -0.00004 -0.00002 -0.00002 -0.00004 2.05780 R14 2.63039 -0.00065 0.00046 -0.00300 -0.00253 2.62786 R15 2.05728 -0.00004 -0.00005 0.00069 0.00064 2.05792 R16 2.64913 0.00017 -0.00062 0.00202 0.00140 2.65053 R17 2.88698 -0.00007 -0.00053 0.00110 0.00057 2.88755 R18 2.07150 0.00009 0.00040 -0.00122 -0.00083 2.07067 R19 2.91402 -0.00017 -0.00050 0.00134 0.00085 2.91487 R20 2.91298 0.00048 0.00032 -0.00066 -0.00034 2.91264 R21 2.07451 0.00018 0.00028 -0.00050 -0.00022 2.07429 R22 2.07555 -0.00003 -0.00001 0.00009 0.00007 2.07562 R23 2.07371 0.00005 0.00007 -0.00007 0.00000 2.07371 R24 2.07428 -0.00090 -0.00051 0.00029 -0.00022 2.07406 R25 2.07620 -0.00010 0.00001 -0.00028 -0.00027 2.07592 R26 2.07684 -0.00004 0.00004 -0.00018 -0.00014 2.07670 R27 2.06304 -0.00042 -0.00122 0.00286 0.00165 2.06469 R28 2.90772 0.00038 0.00008 0.00040 0.00048 2.90820 R29 2.91731 -0.00053 -0.00011 -0.00132 -0.00142 2.91589 R30 2.07624 -0.00003 -0.00007 0.00004 -0.00003 2.07622 R31 2.07550 0.00003 -0.00014 0.00067 0.00054 2.07604 R32 2.07020 -0.00065 0.00038 -0.00277 -0.00239 2.06782 R33 2.07427 0.00010 -0.00002 0.00031 0.00029 2.07456 R34 2.07692 -0.00010 0.00021 -0.00080 -0.00059 2.07633 R35 2.07563 -0.00007 0.00015 -0.00067 -0.00052 2.07511 R36 2.68225 0.00195 -0.00051 0.00122 0.00070 2.68296 R37 2.68273 0.00112 0.00035 0.00044 0.00078 2.68351 R38 2.65135 -0.00069 -0.00085 0.00130 0.00045 2.65179 R39 2.88478 -0.00129 -0.00034 -0.00123 -0.00156 2.88322 R40 2.05723 0.00025 0.00046 -0.00098 -0.00052 2.05671 R41 2.63274 -0.00100 0.00066 -0.00237 -0.00170 2.63104 R42 2.05775 -0.00002 -0.00011 0.00026 0.00015 2.05790 R43 2.63166 -0.00092 0.00043 -0.00259 -0.00215 2.62951 R44 2.05655 -0.00010 -0.00001 0.00014 0.00013 2.05668 R45 2.64784 0.00002 0.00006 0.00019 0.00026 2.64810 R46 2.88796 0.00075 0.00021 0.00077 0.00098 2.88894 R47 2.05900 -0.00103 0.00022 -0.00229 -0.00207 2.05693 R48 2.91024 -0.00055 -0.00079 0.00129 0.00050 2.91074 R49 2.91219 0.00081 0.00038 -0.00012 0.00026 2.91245 R50 2.07563 0.00031 0.00034 -0.00070 -0.00035 2.07527 R51 2.07504 0.00006 0.00007 -0.00015 -0.00008 2.07496 R52 2.07016 -0.00066 -0.00055 0.00124 0.00069 2.07085 R53 2.07167 0.00060 0.00054 -0.00077 -0.00023 2.07144 R54 2.07707 -0.00001 0.00001 0.00009 0.00010 2.07717 R55 2.07653 -0.00020 -0.00005 -0.00008 -0.00013 2.07640 R56 2.07482 0.00014 0.00008 0.00015 0.00023 2.07504 R57 2.91073 0.00069 0.00040 0.00056 0.00096 2.91169 R58 2.91248 0.00049 -0.00006 0.00081 0.00075 2.91323 R59 2.07566 -0.00014 0.00006 -0.00045 -0.00039 2.07527 R60 2.07538 0.00009 -0.00005 0.00045 0.00040 2.07578 R61 2.06972 0.00091 0.00104 -0.00145 -0.00040 2.06932 R62 2.07371 -0.00062 0.00016 -0.00108 -0.00092 2.07279 R63 2.07650 0.00003 0.00003 -0.00003 0.00000 2.07650 R64 2.07676 -0.00014 0.00006 -0.00049 -0.00044 2.07633 R65 2.67359 0.00155 0.00113 -0.00307 -0.00194 2.67165 R66 2.68576 0.00036 0.00044 -0.00134 -0.00090 2.68486 R67 2.65252 -0.00048 -0.00021 0.00041 0.00021 2.65272 R68 2.88444 -0.00069 -0.00187 0.00302 0.00116 2.88559 R69 2.05656 0.00022 0.00020 -0.00025 -0.00006 2.05650 R70 2.62924 -0.00005 -0.00028 0.00060 0.00031 2.62955 R71 2.05779 -0.00001 0.00004 -0.00014 -0.00011 2.05768 R72 2.63129 0.00004 -0.00021 0.00101 0.00079 2.63208 R73 2.05693 0.00013 0.00011 -0.00016 -0.00005 2.05688 R74 2.64975 -0.00044 -0.00020 -0.00016 -0.00037 2.64939 R75 2.89143 -0.00075 -0.00052 0.00079 0.00026 2.89169 R76 2.07126 -0.00096 -0.00043 -0.00025 -0.00068 2.07058 R77 2.91561 -0.00073 -0.00073 0.00103 0.00030 2.91591 R78 2.91169 0.00031 -0.00072 0.00274 0.00202 2.91371 R79 2.07530 0.00037 0.00036 -0.00047 -0.00011 2.07519 R80 2.07216 -0.00015 0.00001 -0.00058 -0.00057 2.07160 R81 2.07101 0.00018 0.00012 -0.00009 0.00004 2.07104 R82 2.07261 0.00018 0.00027 -0.00036 -0.00009 2.07252 R83 2.07148 0.00055 0.00047 -0.00087 -0.00041 2.07108 R84 2.07543 -0.00004 0.00016 -0.00076 -0.00060 2.07483 R85 2.06612 0.00015 0.00108 -0.00178 -0.00070 2.06542 R86 2.90968 -0.00029 -0.00068 0.00154 0.00085 2.91053 R87 2.91882 -0.00053 -0.00031 0.00036 0.00004 2.91887 R88 2.67551 -0.00077 -0.00056 -0.00229 -0.00285 2.67267 R89 2.67640 0.00046 -0.00152 0.00359 0.00208 2.67848 R90 2.65019 0.00065 -0.00018 0.00078 0.00059 2.65078 R91 2.87901 0.00094 0.00038 0.00015 0.00053 2.87955 R92 2.05756 -0.00008 0.00014 -0.00051 -0.00037 2.05720 R93 2.63083 -0.00001 0.00103 -0.00234 -0.00133 2.62950 R94 2.05806 0.00000 -0.00013 0.00038 0.00026 2.05832 R95 2.63315 0.00025 -0.00057 0.00208 0.00151 2.63466 R96 2.05497 0.00026 0.00052 -0.00147 -0.00095 2.05402 R97 2.64974 -0.00077 0.00025 -0.00097 -0.00071 2.64903 R98 2.88522 -0.00074 -0.00077 0.00080 0.00003 2.88524 R99 2.06001 0.00030 -0.00028 0.00152 0.00124 2.06125 R100 2.90956 0.00011 -0.00054 0.00195 0.00141 2.91096 R101 2.91273 0.00011 0.00023 -0.00173 -0.00150 2.91123 R102 2.07673 -0.00024 -0.00031 0.00030 -0.00001 2.07672 R103 2.07533 0.00014 0.00006 0.00011 0.00017 2.07550 R104 2.07113 -0.00022 0.00010 0.00006 0.00016 2.07129 R105 2.07767 -0.00016 0.00006 -0.00035 -0.00029 2.07738 R106 2.07644 0.00006 0.00011 -0.00017 -0.00006 2.07638 R107 2.07536 -0.00006 0.00010 -0.00045 -0.00034 2.07502 R108 2.07624 0.00059 0.00022 0.00105 0.00127 2.07751 R109 2.91368 0.00051 0.00007 0.00117 0.00125 2.91492 R110 2.90905 -0.00033 -0.00020 -0.00056 -0.00075 2.90830 R111 2.07708 -0.00008 -0.00009 0.00050 0.00041 2.07749 R112 2.07699 -0.00004 -0.00003 0.00036 0.00033 2.07732 R113 2.07603 0.00000 -0.00014 0.00093 0.00078 2.07681 R114 2.07589 -0.00052 -0.00060 0.00118 0.00058 2.07647 R115 2.07482 0.00002 0.00006 -0.00045 -0.00039 2.07443 R116 2.07471 0.00034 0.00006 -0.00013 -0.00007 2.07464 R117 2.07607 -0.00015 -0.00026 0.00061 0.00034 2.07642 R118 2.06948 -0.00027 -0.00012 0.00002 -0.00010 2.06938 R119 2.07587 0.00016 0.00003 0.00019 0.00021 2.07608 R120 2.07457 0.00003 -0.00004 0.00009 0.00005 2.07461 R121 2.07660 -0.00006 -0.00006 0.00005 -0.00002 2.07658 R122 2.07464 0.00015 0.00013 -0.00036 -0.00022 2.07442 A1 2.00070 0.00144 0.00108 0.01543 0.01661 2.01731 A2 1.58659 -0.00031 0.00674 0.01562 0.02237 1.60897 A3 1.75171 0.00558 0.00347 -0.01330 -0.00994 1.74176 A4 2.06673 -0.00040 0.00421 0.00307 0.00735 2.07408 A5 1.67581 -0.00046 0.00619 0.00980 0.01603 1.69184 A6 1.72526 -0.00027 -0.00331 -0.01582 -0.01911 1.70615 A7 1.64397 -0.00033 0.00323 -0.00501 -0.00178 1.64219 A8 2.14044 -0.00064 -0.00390 0.02088 0.01697 2.15741 A9 2.04994 0.00202 0.00336 -0.01628 -0.01292 2.03702 A10 2.09218 -0.00142 0.00047 -0.00506 -0.00467 2.08751 A11 2.07306 0.00063 0.00012 0.00047 0.00060 2.07366 A12 2.15768 0.00094 0.00039 0.00323 0.00368 2.16136 A13 2.05186 -0.00156 -0.00030 -0.00411 -0.00435 2.04751 A14 2.07751 -0.00024 -0.00045 0.00046 0.00002 2.07753 A15 2.12027 0.00023 -0.00019 0.00156 0.00136 2.12163 A16 2.08539 0.00001 0.00062 -0.00202 -0.00138 2.08401 A17 2.10013 0.00002 -0.00014 0.00063 0.00048 2.10061 A18 2.08140 -0.00005 0.00048 -0.00258 -0.00211 2.07929 A19 2.10142 0.00002 -0.00036 0.00183 0.00147 2.10290 A20 2.09054 -0.00016 -0.00034 0.00270 0.00237 2.09291 A21 2.11921 0.00034 -0.00004 0.00046 0.00038 2.11960 A22 2.07342 -0.00018 0.00037 -0.00317 -0.00278 2.07064 A23 2.07514 0.00022 -0.00046 0.00307 0.00263 2.07777 A24 2.16501 0.00171 -0.00009 0.00685 0.00686 2.17187 A25 2.04212 -0.00196 -0.00028 -0.00900 -0.00918 2.03294 A26 1.89787 -0.00025 -0.00011 0.00010 -0.00001 1.89786 A27 1.96782 -0.00044 -0.00173 0.00203 0.00030 1.96812 A28 1.93670 0.00105 0.00246 -0.00460 -0.00215 1.93456 A29 1.84672 0.00043 0.00042 -0.00102 -0.00060 1.84612 A30 1.87827 0.00018 -0.00040 0.00460 0.00421 1.88248 A31 1.93180 -0.00097 -0.00069 -0.00072 -0.00141 1.93038 A32 1.94842 -0.00008 0.00057 -0.00227 -0.00170 1.94672 A33 1.91130 0.00005 -0.00033 0.00167 0.00134 1.91264 A34 1.93603 0.00003 -0.00035 0.00124 0.00089 1.93692 A35 1.88138 0.00002 0.00014 -0.00076 -0.00062 1.88076 A36 1.88845 0.00001 0.00006 -0.00016 -0.00010 1.88836 A37 1.89671 -0.00004 -0.00009 0.00026 0.00017 1.89688 A38 1.94258 0.00099 0.00135 -0.00069 0.00066 1.94324 A39 1.92705 -0.00005 -0.00022 0.00053 0.00031 1.92736 A40 1.92312 -0.00026 -0.00009 -0.00075 -0.00084 1.92228 A41 1.88949 -0.00041 -0.00101 0.00213 0.00112 1.89061 A42 1.88505 -0.00033 0.00016 -0.00113 -0.00097 1.88408 A43 1.89524 0.00003 -0.00023 -0.00007 -0.00030 1.89494 A44 1.90523 -0.00036 0.00102 -0.00386 -0.00279 1.90244 A45 1.96906 0.00043 0.00589 -0.02078 -0.01489 1.95416 A46 1.92340 0.00014 -0.00453 0.01617 0.01166 1.93506 A47 1.85625 0.00055 -0.00377 0.01603 0.01226 1.86851 A48 1.86486 -0.00014 0.00126 -0.00940 -0.00815 1.85671 A49 1.94061 -0.00064 0.00000 0.00204 0.00206 1.94267 A50 1.94309 -0.00069 0.00281 -0.01211 -0.00931 1.93378 A51 1.91421 0.00027 -0.00217 0.00926 0.00710 1.92132 A52 1.93239 0.00048 0.00153 -0.00510 -0.00359 1.92880 A53 1.88477 0.00012 -0.00130 0.00500 0.00372 1.88849 A54 1.89718 0.00003 -0.00030 0.00125 0.00091 1.89809 A55 1.89081 -0.00021 -0.00074 0.00225 0.00151 1.89232 A56 1.93476 -0.00008 0.00037 -0.00146 -0.00109 1.93366 A57 1.92214 -0.00013 0.00134 -0.00541 -0.00407 1.91807 A58 1.93297 0.00016 -0.00255 0.00992 0.00737 1.94034 A59 1.89692 0.00009 -0.00012 0.00111 0.00098 1.89790 A60 1.88660 0.00003 -0.00004 -0.00018 -0.00023 1.88637 A61 1.88926 -0.00006 0.00102 -0.00408 -0.00305 1.88621 A62 2.14967 0.00492 0.00044 0.00056 0.00104 2.15071 A63 2.03585 -0.00248 -0.00064 0.00419 0.00359 2.03944 A64 2.09762 -0.00244 -0.00002 -0.00470 -0.00469 2.09293 A65 2.06830 0.00072 0.00026 0.00117 0.00142 2.06971 A66 2.16325 0.00414 0.00029 0.00311 0.00340 2.16665 A67 2.04993 -0.00486 -0.00039 -0.00390 -0.00431 2.04562 A68 2.07482 -0.00069 -0.00053 0.00069 0.00015 2.07497 A69 2.12128 0.00079 -0.00028 0.00131 0.00104 2.12232 A70 2.08707 -0.00010 0.00081 -0.00198 -0.00118 2.08589 A71 2.09907 0.00022 0.00003 0.00066 0.00067 2.09975 A72 2.08524 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-3.07514 D230 1.12007 0.00005 0.00014 0.00174 0.00188 1.12195 D231 1.08257 -0.00004 0.00105 -0.00243 -0.00137 1.08119 D232 -1.01568 -0.00002 0.00109 -0.00203 -0.00093 -1.01662 D233 -3.10234 -0.00002 0.00100 -0.00137 -0.00037 -3.10271 D234 3.11649 -0.00006 0.00396 -0.00859 -0.00463 3.11186 D235 1.01824 -0.00004 0.00400 -0.00819 -0.00419 1.01405 D236 -1.06842 -0.00004 0.00391 -0.00753 -0.00363 -1.07204 D237 -3.11623 -0.00013 -0.00794 0.02479 0.01677 -3.09947 D238 0.06238 -0.00021 -0.01204 0.02346 0.01134 0.07373 D239 0.03761 -0.00003 -0.00086 -0.00563 -0.00648 0.03113 D240 -3.06696 -0.00012 -0.00496 -0.00696 -0.01190 -3.07886 D241 3.14132 0.00001 0.01006 -0.02735 -0.01744 3.12387 D242 -0.05990 0.00016 0.01741 -0.05796 -0.04059 -0.10048 D243 -0.01205 -0.00010 0.00322 0.00177 0.00500 -0.00704 D244 3.06993 0.00005 0.01058 -0.02884 -0.01814 3.05178 D245 3.12525 -0.00001 -0.00154 0.00127 -0.00028 3.12497 D246 -0.03183 0.00014 -0.00204 0.00606 0.00399 -0.02784 D247 -0.05083 0.00004 0.00223 0.00247 0.00468 -0.04614 D248 3.07527 0.00019 0.00173 0.00727 0.00895 3.08423 D249 -0.01247 -0.00005 0.00450 0.01536 0.01986 0.00739 D250 -2.06816 -0.00002 0.00657 0.01486 0.02143 -2.04673 D251 2.02887 0.00001 0.00490 0.01294 0.01783 2.04670 D252 -3.11750 -0.00011 0.00047 0.01409 0.01456 -3.10293 D253 1.11000 -0.00008 0.00254 0.01359 0.01613 1.12613 D254 -1.07615 -0.00005 0.00087 0.01166 0.01253 -1.06362 D255 -3.13065 -0.00019 0.00038 -0.00125 -0.00085 -3.13150 D256 0.00015 -0.00012 0.00250 -0.00246 0.00004 0.00019 D257 -0.00468 -0.00004 -0.00012 0.00358 0.00346 -0.00122 D258 3.12612 0.00003 0.00200 0.00236 0.00434 3.13046 D259 -3.11928 -0.00016 -0.00335 0.00297 -0.00036 -3.11964 D260 0.02665 -0.00002 -0.00004 -0.00158 -0.00159 0.02506 D261 0.01152 -0.00009 -0.00124 0.00176 0.00053 0.01205 D262 -3.12574 0.00005 0.00207 -0.00279 -0.00070 -3.12644 D263 -0.02050 0.00012 -0.00279 0.00191 -0.00091 -0.02141 D264 -3.10429 -0.00003 -0.01004 0.03234 0.02233 -3.08196 D265 3.12543 0.00026 0.00051 -0.00264 -0.00214 3.12329 D266 0.04165 0.00011 -0.00674 0.02779 0.02110 0.06275 D267 0.46215 0.00034 -0.00717 0.20614 0.19898 0.66113 D268 -1.55818 0.00007 -0.01072 0.21993 0.20916 -1.34902 D269 2.52136 0.00085 -0.00967 0.21764 0.20800 2.72936 D270 -2.73922 0.00051 0.00028 0.17494 0.17523 -2.56398 D271 1.52365 0.00024 -0.00327 0.18873 0.18541 1.70906 D272 -0.68001 0.00102 -0.00221 0.18643 0.18425 -0.49576 D273 -1.05477 -0.00006 -0.00695 0.02769 0.02074 -1.03403 D274 3.14079 -0.00005 -0.00666 0.02604 0.01939 -3.12301 D275 1.05114 -0.00003 -0.00734 0.02871 0.02137 1.07251 D276 -3.12925 -0.00003 -0.00491 0.02638 0.02147 -3.10779 D277 1.06631 -0.00002 -0.00462 0.02474 0.02011 1.08642 D278 -1.02334 0.00000 -0.00530 0.02740 0.02210 -1.00124 D279 1.12442 0.00008 -0.00463 0.02776 0.02314 1.14756 D280 -0.96320 0.00009 -0.00434 0.02612 0.02178 -0.94142 D281 -3.05285 0.00011 -0.00502 0.02879 0.02377 -3.02908 D282 -0.98740 0.00016 0.00036 -0.00724 -0.00689 -0.99429 D283 -3.08022 0.00019 0.00025 -0.00605 -0.00580 -3.08602 D284 1.11043 0.00017 0.00023 -0.00735 -0.00711 1.10331 D285 1.07476 0.00004 -0.00029 -0.00749 -0.00778 1.06697 D286 -1.01806 0.00006 -0.00040 -0.00630 -0.00670 -1.02476 D287 -3.11060 0.00004 -0.00041 -0.00759 -0.00801 -3.11861 D288 3.10574 -0.00027 -0.00162 -0.00756 -0.00918 3.09656 D289 1.01293 -0.00024 -0.00173 -0.00637 -0.00810 1.00483 D290 -1.07961 -0.00026 -0.00174 -0.00767 -0.00941 -1.08902 D291 -1.08216 -0.00004 0.00868 -0.02111 -0.01243 -1.09459 D292 3.10209 0.00000 0.00919 -0.02479 -0.01560 3.08649 D293 1.00371 0.00003 0.00865 -0.02462 -0.01596 0.98775 D294 -3.11633 0.00005 0.00751 -0.00930 -0.00180 -3.11813 D295 1.06792 0.00009 0.00802 -0.01298 -0.00497 1.06295 D296 -1.03046 0.00012 0.00748 -0.01281 -0.00533 -1.03579 D297 1.14384 -0.00023 0.00569 -0.00593 -0.00023 1.14360 D298 -0.95510 -0.00019 0.00620 -0.00961 -0.00340 -0.95850 D299 -3.05348 -0.00016 0.00566 -0.00944 -0.00377 -3.05724 D300 -0.89065 -0.00005 -0.00528 0.03344 0.02815 -0.86250 D301 -2.98476 -0.00011 -0.00513 0.03386 0.02872 -2.95603 D302 1.21939 -0.00008 -0.00669 0.04091 0.03422 1.25362 D303 1.18421 -0.00008 -0.00863 0.04436 0.03573 1.21995 D304 -0.90989 -0.00014 -0.00848 0.04477 0.03630 -0.87359 D305 -2.98892 -0.00010 -0.01004 0.05183 0.04180 -2.94712 D306 -3.07252 -0.00001 -0.00556 0.03929 0.03371 -3.03880 D307 1.11657 -0.00007 -0.00542 0.03971 0.03428 1.15085 D308 -0.96247 -0.00003 -0.00698 0.04676 0.03978 -0.92269 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.587843 0.001800 NO RMS Displacement 0.123838 0.001200 NO Predicted change in Energy=-9.283332D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 06:08:07 2017, MaxMem= 2147483648 cpu: 8.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.67D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.895747 -0.489789 0.763955 2 33 0 -1.750418 -0.032781 0.499829 3 32 0 0.087844 -0.758685 -1.009409 4 6 0 3.685581 -1.281725 0.305885 5 6 0 3.851791 -2.417933 -0.529124 6 6 0 5.151723 -2.836111 -0.851033 7 1 0 5.283254 -3.679039 -1.526413 8 6 0 6.273334 -2.202605 -0.321613 9 1 0 7.273497 -2.542087 -0.586604 10 6 0 6.098596 -1.155439 0.576545 11 1 0 6.965747 -0.685421 1.038131 12 6 0 4.820355 -0.689165 0.917089 13 6 0 2.693408 -3.194384 -1.147503 14 1 0 1.759397 -2.867133 -0.677183 15 6 0 2.785153 -4.711842 -0.886435 16 1 0 3.644938 -5.158279 -1.402512 17 1 0 1.877422 -5.205161 -1.259368 18 1 0 2.883225 -4.920670 0.186401 19 6 0 2.586878 -2.909473 -2.658494 20 1 0 2.478881 -1.835209 -2.855715 21 1 0 1.718093 -3.428182 -3.086189 22 1 0 3.492103 -3.259165 -3.174201 23 6 0 4.756003 0.410111 1.976480 24 1 0 3.709407 0.611981 2.216538 25 6 0 5.366645 1.730317 1.473942 26 1 0 6.423683 1.594480 1.206862 27 1 0 5.306759 2.496563 2.258917 28 1 0 4.825456 2.092928 0.594743 29 6 0 5.422315 -0.051927 3.289287 30 1 0 4.959871 -0.977491 3.656258 31 1 0 5.313544 0.725824 4.057734 32 1 0 6.494412 -0.240587 3.144920 33 6 0 2.226405 1.425097 0.246701 34 6 0 2.903144 1.803978 -0.942496 35 6 0 3.187593 3.162446 -1.149417 36 1 0 3.712185 3.457599 -2.056184 37 6 0 2.812086 4.135196 -0.226806 38 1 0 3.059012 5.181550 -0.400235 39 6 0 2.088927 3.762552 0.902078 40 1 0 1.754376 4.524984 1.602985 41 6 0 1.763598 2.421591 1.146345 42 6 0 3.287497 0.833457 -2.055252 43 1 0 2.961738 -0.167089 -1.776728 44 6 0 4.808642 0.755540 -2.284528 45 1 0 5.212665 1.718478 -2.624424 46 1 0 5.026683 0.007423 -3.058113 47 1 0 5.328357 0.462048 -1.365489 48 6 0 2.544981 1.196665 -3.356042 49 1 0 1.461808 1.159806 -3.191898 50 1 0 2.802813 0.481708 -4.150134 51 1 0 2.814794 2.205720 -3.697119 52 6 0 0.916028 2.109152 2.379681 53 1 0 0.592240 1.061302 2.325640 54 6 0 -0.367643 2.960034 2.427158 55 1 0 -0.140335 4.027559 2.548533 56 1 0 -0.986561 2.647796 3.279242 57 1 0 -0.957563 2.834784 1.513150 58 6 0 1.729805 2.278668 3.677993 59 1 0 2.589407 1.597657 3.699039 60 1 0 1.100404 2.065284 4.553072 61 1 0 2.104327 3.307892 3.765586 62 6 0 -2.956363 1.456995 -0.091534 63 6 0 -2.594229 2.415371 -1.065771 64 6 0 -3.568889 3.319458 -1.516553 65 1 0 -3.299777 4.035822 -2.290308 66 6 0 -4.859882 3.315861 -0.997329 67 1 0 -5.605314 4.016723 -1.369855 68 6 0 -5.182334 2.421856 0.020889 69 1 0 -6.177566 2.442286 0.461145 70 6 0 -4.247200 1.494100 0.500872 71 6 0 -1.195079 2.536385 -1.665300 72 1 0 -0.516870 1.865645 -1.126122 73 6 0 -0.628153 3.961604 -1.497080 74 1 0 -1.193481 4.686356 -2.097961 75 1 0 0.418977 3.979317 -1.821039 76 1 0 -0.665060 4.279777 -0.448982 77 6 0 -1.178535 2.117779 -3.149164 78 1 0 -1.395845 1.048779 -3.262440 79 1 0 -0.194893 2.315814 -3.590041 80 1 0 -1.929320 2.684184 -3.715743 81 6 0 -4.679241 0.612163 1.674368 82 1 0 -3.838890 -0.023394 1.964995 83 6 0 -2.991872 -1.553091 0.116835 84 6 0 -3.573677 -1.718385 -1.161627 85 6 0 -4.476696 -2.774006 -1.356237 86 1 0 -4.939792 -2.896983 -2.333741 87 6 0 -4.776574 -3.666326 -0.331525 88 1 0 -5.473379 -4.485260 -0.505313 89 6 0 -4.172074 -3.514746 0.915630 90 1 0 -4.395971 -4.228141 1.704539 91 6 0 -3.286140 -2.457954 1.167367 92 6 0 -3.250843 -0.839860 -2.364089 93 1 0 -2.511131 -0.096272 -2.064639 94 6 0 -4.486138 -0.063913 -2.858895 95 1 0 -5.292689 -0.752224 -3.147691 96 1 0 -4.223415 0.543064 -3.735725 97 1 0 -4.858611 0.605764 -2.075192 98 6 0 -2.609500 -1.669342 -3.492787 99 1 0 -1.704805 -2.177895 -3.130350 100 1 0 -2.330611 -1.014045 -4.329509 101 1 0 -3.303802 -2.432034 -3.869567 102 6 0 -2.583548 -2.369473 2.520020 103 1 0 -2.452797 -1.305008 2.761742 104 6 0 -1.168349 -2.967228 2.381293 105 1 0 -1.235597 -4.031628 2.114595 106 1 0 -0.607174 -2.871791 3.321703 107 1 0 -0.611307 -2.448113 1.588809 108 6 0 -3.353531 -2.989643 3.699450 109 1 0 -4.391883 -2.630784 3.720787 110 1 0 -2.864641 -2.711190 4.642045 111 1 0 -3.368987 -4.086492 3.655101 112 6 0 -5.850811 -0.316748 1.304610 113 1 0 -6.126934 -0.940591 2.165957 114 1 0 -5.581177 -0.975358 0.472320 115 1 0 -6.731546 0.273021 1.015760 116 6 0 -5.014409 1.468172 2.915617 117 1 0 -4.164848 2.106080 3.192332 118 1 0 -5.256007 0.814113 3.764952 119 1 0 -5.880443 2.115926 2.727401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769288 0.0412456 0.0373609 Leave Link 202 at Sat Oct 7 06:08:08 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11017.0702700915 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3390377440 Hartrees. Nuclear repulsion after empirical dispersion term = 11016.7312323475 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 06:08:08 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.76D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.65D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8266935372 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1495 1495 1502 1504 1515 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 06:15:27 2017, MaxMem= 2147483648 cpu: 3515.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 06:15:28 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003977 0.003953 -0.000531 Ang= 0.65 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26202762759 Leave Link 401 at Sat Oct 7 06:16:10 2017, MaxMem= 2147483648 cpu: 337.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.16106651809 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.16106651809 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.15D-04 MaxDP=1.48D-02 OVMax= 3.41D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.15D-04 CP: 9.99D-01 E= -8421.22111807300 Delta-E= -0.060051554909 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22111807300 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.52D-01 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.105D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.104D-01 0.990D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=1.46D-02 DE=-6.01D-02 OVMax= 6.82D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.80D-05 CP: 9.99D-01 9.58D-01 E= -8421.21818685795 Delta-E= 0.002931215055 Rises=F Damp=F DIIS: error= 8.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22111807300 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 8.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.78D-03 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.114D-02 0.720D+00 0.281D+00 Coeff-En: 0.000D+00 0.806D+00 0.194D+00 Coeff: -0.295D-03 0.784D+00 0.217D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=1.29D-02 DE= 2.93D-03 OVMax= 6.54D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.94D-05 CP: 9.99D-01 9.83D-01 3.68D-01 E= -8421.22148011398 Delta-E= -0.003293256032 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22148011398 IErMin= 4 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-04 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.178D-02 0.481D+00 0.140D+00 0.380D+00 Coeff-En: 0.000D+00 0.272D+00 0.000D+00 0.728D+00 Coeff: -0.177D-02 0.481D+00 0.140D+00 0.381D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.40D-03 DE=-3.29D-03 OVMax= 2.12D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 9.52D-06 CP: 9.99D-01 9.87D-01 3.41D-01 2.43D-01 E= -8421.22161461286 Delta-E= -0.000134498885 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22161461286 IErMin= 5 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 6.98D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.123D-02 0.271D+00 0.633D-01 0.337D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.313D+00 0.687D+00 Coeff: -0.123D-02 0.271D+00 0.632D-01 0.337D+00 0.330D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=2.78D-03 DE=-1.34D-04 OVMax= 1.29D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 3.13D-06 CP: 9.99D-01 9.90D-01 2.91D-01 4.93D-01 3.93D-01 E= -8421.22169348242 Delta-E= -0.000078869562 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22169348242 IErMin= 6 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 2.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-03 0.107D+00 0.224D-01 0.166D+00 0.242D+00 0.463D+00 Coeff: -0.506D-03 0.107D+00 0.224D-01 0.166D+00 0.242D+00 0.463D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=4.25D-04 DE=-7.89D-05 OVMax= 1.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22341388435 Delta-E= -0.001720401931 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22341388435 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=4.25D-04 DE=-1.72D-03 OVMax= 1.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -8421.22341712520 Delta-E= -0.000003240850 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22341712520 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D+00 0.620D+00 Coeff: 0.380D+00 0.620D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=4.78D-04 DE=-3.24D-06 OVMax= 2.10D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 9.95D-01 E= -8421.22340786720 Delta-E= 0.000009258001 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22341712520 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 7.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01 0.584D+00 0.389D+00 Coeff: 0.266D-01 0.584D+00 0.389D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=5.15D-04 DE= 9.26D-06 OVMax= 2.63D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.02D+00 3.55D-01 E= -8421.22342350846 Delta-E= -0.000015641257 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22342350846 IErMin= 4 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.403D+00 0.291D+00 0.308D+00 Coeff: -0.293D-02 0.403D+00 0.291D+00 0.308D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=3.73D-04 DE=-1.56D-05 OVMax= 1.93D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 7.16D-07 CP: 1.00D+00 1.02D+00 4.65D-01 2.78D-01 E= -8421.22342440891 Delta-E= -0.000000900454 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22342440891 IErMin= 5 ErrMin= 8.20D-06 ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-07 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.260D+00 0.192D+00 0.263D+00 0.290D+00 Coeff: -0.541D-02 0.260D+00 0.192D+00 0.263D+00 0.290D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.93D-04 DE=-9.00D-07 OVMax= 9.25D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.75D-07 CP: 1.00D+00 1.02D+00 4.30D-01 4.97D-01 4.44D-01 E= -8421.22342461796 Delta-E= -0.000000209046 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22342461796 IErMin= 6 ErrMin= 3.52D-06 ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 6.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.109D+00 0.823D-01 0.146D+00 0.266D+00 0.400D+00 Coeff: -0.337D-02 0.109D+00 0.823D-01 0.146D+00 0.266D+00 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.32D-05 DE=-2.09D-07 OVMax= 2.01D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 1.02D+00 4.35D-01 4.71D-01 5.47D-01 CP: 5.97D-01 E= -8421.22342465330 Delta-E= -0.000000035343 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22342465330 IErMin= 7 ErrMin= 8.97D-07 ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.223D-01 0.178D-01 0.455D-01 0.130D+00 0.268D+00 Coeff-Com: 0.518D+00 Coeff: -0.121D-02 0.223D-01 0.178D-01 0.455D-01 0.130D+00 0.268D+00 Coeff: 0.518D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=6.78D-06 DE=-3.53D-08 OVMax= 1.69D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.02D+00 4.37D-01 4.71D-01 5.56D-01 CP: 6.52D-01 9.20D-01 E= -8421.22342465404 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22342465404 IErMin= 8 ErrMin= 6.34D-07 ErrMax= 6.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03-0.162D-02-0.604D-03 0.889D-02 0.493D-01 0.128D+00 Coeff-Com: 0.375D+00 0.441D+00 Coeff: -0.335D-03-0.162D-02-0.604D-03 0.889D-02 0.493D-01 0.128D+00 Coeff: 0.375D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.80D-06 DE=-7.35D-10 OVMax= 1.03D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.02D+00 4.37D-01 4.70D-01 5.67D-01 CP: 6.66D-01 9.47D-01 7.91D-01 E= -8421.22342465504 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22342465504 IErMin= 9 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.621D-02-0.444D-02-0.340D-02 0.482D-02 0.336D-01 Coeff-Com: 0.145D+00 0.318D+00 0.513D+00 Coeff: 0.185D-04-0.621D-02-0.444D-02-0.340D-02 0.482D-02 0.336D-01 Coeff: 0.145D+00 0.318D+00 0.513D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.09D-06 DE=-1.00D-09 OVMax= 6.41D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.47D-09 CP: 1.00D+00 1.02D+00 4.37D-01 4.74D-01 5.68D-01 CP: 6.68D-01 9.73D-01 8.78D-01 8.89D-01 E= -8421.22342465571 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22342465571 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.402D-02-0.308D-02-0.580D-02-0.152D-01-0.202D-01 Coeff-Com: -0.245D-01 0.875D-01 0.384D+00 0.601D+00 Coeff: 0.120D-03-0.402D-02-0.308D-02-0.580D-02-0.152D-01-0.202D-01 Coeff: -0.245D-01 0.875D-01 0.384D+00 0.601D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=1.62D-06 DE=-6.69D-10 OVMax= 3.31D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.41D-09 CP: 1.00D+00 1.02D+00 4.37D-01 4.74D-01 5.70D-01 CP: 6.75D-01 9.83D-01 9.35D-01 1.06D+00 9.33D-01 E= -8421.22342465514 Delta-E= 0.000000000571 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22342465571 IErMin=11 ErrMin= 5.76D-08 ErrMax= 5.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.930D-03-0.827D-03-0.324D-02-0.130D-01-0.271D-01 Coeff-Com: -0.714D-01-0.538D-01 0.906D-01 0.433D+00 0.646D+00 Coeff: 0.102D-03-0.930D-03-0.827D-03-0.324D-02-0.130D-01-0.271D-01 Coeff: -0.714D-01-0.538D-01 0.906D-01 0.433D+00 0.646D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=8.11D-07 DE= 5.71D-10 OVMax= 2.20D-06 SCF Done: E(UB97D) = -8421.22342466 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403822903956D+03 PE=-4.204060228747D+04 EE= 1.419882472651D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 06:34:01 2017, MaxMem= 2147483648 cpu: 8534.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 06:34:03 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 06:34:03 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 06:36:00 2017, MaxMem= 2147483648 cpu: 936.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-2.24968685D-02 1.54542714D-01-1.35728986D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001254388 0.000095207 -0.001648547 2 33 0.000843956 -0.001111850 0.002630661 3 32 -0.002855138 0.000395652 -0.000814537 4 6 0.000328021 0.001773433 0.000217653 5 6 0.000671443 -0.001921976 -0.001001668 6 6 -0.000033799 0.000201518 0.000433684 7 1 0.000352380 0.000531197 -0.000002353 8 6 0.000173612 0.000509758 0.000044695 9 1 0.000050738 -0.000085962 -0.000080932 10 6 -0.000384679 0.000278755 0.000616117 11 1 0.000124121 0.000190909 -0.000639598 12 6 -0.001001155 0.000055939 0.001102873 13 6 0.000378688 -0.000175702 0.000606232 14 1 0.000482456 -0.000468003 0.000297517 15 6 -0.000416527 -0.000470428 0.000083857 16 1 -0.000496032 -0.000162445 -0.000054957 17 1 0.000031851 -0.000071250 0.000087175 18 1 0.000057189 0.000004545 0.000068600 19 6 0.000696657 -0.000457296 -0.000272911 20 1 0.000384426 0.001178381 -0.000403586 21 1 -0.000037249 0.000037394 -0.000161691 22 1 0.000145656 0.000100291 0.000024650 23 6 -0.001082131 -0.000683874 -0.000501413 24 1 0.001171336 0.000553053 -0.000322287 25 6 0.000217480 -0.000684867 0.000549462 26 1 -0.000146344 0.000305269 0.000205479 27 1 -0.000154201 0.000135265 0.000026804 28 1 -0.002382322 -0.000569386 0.001395500 29 6 0.000421792 0.000135600 0.000043813 30 1 -0.000114880 0.000004670 0.000143090 31 1 0.000008066 -0.000035167 -0.000025706 32 1 0.000240127 -0.000192085 0.000306641 33 6 0.000230115 -0.000095511 0.000371054 34 6 0.002167600 0.000278090 -0.000533462 35 6 0.000249018 0.000539306 -0.000418415 36 1 -0.000434783 0.000230124 -0.000296061 37 6 -0.000597609 -0.000322448 -0.000039785 38 1 0.000002485 0.000091437 -0.000042096 39 6 0.000420666 0.000033854 0.000089719 40 1 -0.000175106 0.000026481 0.000041592 41 6 -0.000257498 0.000726968 -0.000574928 42 6 -0.000665291 -0.001835684 -0.000091746 43 1 0.000667500 0.000209816 0.001440390 44 6 -0.000471937 -0.000049510 0.000667929 45 1 0.000715547 -0.000909680 0.000297991 46 1 -0.000076679 0.000247535 0.000000213 47 1 0.000829478 -0.000522931 -0.001697528 48 6 -0.000589788 0.000793689 0.000104808 49 1 -0.000503517 0.000236516 -0.000390618 50 1 -0.000021020 -0.000231868 -0.000036048 51 1 0.000208278 0.000641194 -0.000432555 52 6 -0.000097552 -0.000620546 0.000435523 53 1 -0.000059918 0.000074245 0.000022232 54 6 0.000515497 0.000283160 0.000274527 55 1 -0.000182929 0.000082779 0.000046695 56 1 -0.000005187 -0.000021783 -0.000057870 57 1 0.000571281 -0.000147704 -0.000673416 58 6 -0.000172921 0.000538778 0.000082126 59 1 -0.000033066 -0.000409184 0.000191413 60 1 0.000052333 -0.000027737 0.000049198 61 1 0.000006048 0.000091783 -0.000108508 62 6 -0.000179795 0.001269085 -0.000386414 63 6 -0.000690402 -0.000673908 -0.000729198 64 6 -0.000582935 0.000054539 -0.000176346 65 1 -0.000015223 -0.000249317 -0.000036429 66 6 -0.000220066 0.000207916 0.000067762 67 1 -0.000038555 -0.000122334 0.000033609 68 6 -0.000252748 0.000010196 0.000410632 69 1 0.000059999 0.000171082 0.000175423 70 6 0.000757561 -0.000049928 0.000598545 71 6 0.000834229 -0.000790324 0.000625447 72 1 0.000187192 -0.000751196 0.000027351 73 6 -0.000066121 0.000703735 -0.000433307 74 1 0.000055663 -0.000208733 -0.000163348 75 1 -0.000108884 -0.000031076 -0.000100980 76 1 -0.000031314 0.000268834 0.000248491 77 6 0.000673908 -0.000162131 0.000443418 78 1 -0.000576599 -0.001190546 -0.000977677 79 1 0.000326988 -0.000508154 -0.000171106 80 1 0.000253555 -0.000198653 -0.000016823 81 6 0.000255620 -0.000426631 0.000211854 82 1 0.001048886 -0.001049456 -0.000001455 83 6 -0.000330584 0.000651607 -0.000977124 84 6 -0.000896532 -0.000672678 0.001021071 85 6 0.000321446 0.000823115 0.000349351 86 1 0.000000270 0.000113649 -0.000081413 87 6 0.000446901 0.000029048 -0.000640471 88 1 0.000045852 -0.000109706 0.000158415 89 6 -0.000183642 -0.001076841 0.000701515 90 1 0.000283181 -0.000017860 0.000513664 91 6 -0.001147690 0.003918070 -0.001306759 92 6 0.001185620 0.000287994 -0.000164969 93 1 0.001154875 0.001078818 0.000707063 94 6 -0.000067884 -0.000146265 0.000249244 95 1 -0.000273864 -0.000015161 0.000002272 96 1 -0.000125903 -0.000035856 0.000006444 97 1 0.000141361 0.000671875 -0.000438229 98 6 -0.000106026 -0.000034965 0.000018767 99 1 0.000138341 -0.000008523 -0.000150481 100 1 -0.000013773 0.000000699 -0.000087788 101 1 -0.000041358 0.000028481 -0.000212098 102 6 -0.000048366 -0.001236596 -0.000543048 103 1 -0.000025540 -0.000352099 0.000236692 104 6 -0.000659522 0.001040169 0.001019377 105 1 -0.000313619 -0.000274548 0.000170789 106 1 0.000128287 0.000009815 -0.000095011 107 1 -0.000991240 0.001479723 0.000562050 108 6 0.000066520 -0.000322110 -0.000640307 109 1 -0.000679577 0.000205954 0.000525836 110 1 0.000086672 -0.000265093 -0.000076385 111 1 0.000143513 0.000443448 -0.001324062 112 6 0.000496979 -0.000601368 -0.000216802 113 1 -0.000228330 -0.000297233 -0.000180991 114 1 0.000708482 -0.000597342 0.000566039 115 1 0.000150051 -0.000120240 0.000035761 116 6 -0.000001659 -0.000044995 -0.000862836 117 1 0.000008174 0.000001839 -0.000018291 118 1 -0.000008572 -0.000021507 -0.000048663 119 1 0.000234001 -0.000134035 -0.000104762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918070 RMS 0.000620109 Leave Link 716 at Sat Oct 7 06:36:00 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011684176 RMS 0.001543448 Search for a local minimum. Step number 30 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15434D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 30 29 DE= 1.53D-03 DEPred=-9.28D-04 R=-1.65D+00 Trust test=-1.65D+00 RLast= 6.93D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71491. Iteration 1 RMS(Cart)= 0.08767556 RMS(Int)= 0.00163271 Iteration 2 RMS(Cart)= 0.00325125 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 ITry= 1 IFail=0 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81255 -0.00065 -0.00811 0.00000 -0.00811 4.80444 R2 3.79854 -0.00055 -0.01035 0.00000 -0.01035 3.78818 R3 3.80003 0.00036 -0.00675 0.00000 -0.00675 3.79328 R4 4.69928 0.00227 0.00180 0.00000 0.00180 4.70108 R5 3.79051 0.00606 0.00143 0.00000 0.00143 3.79194 R6 3.77909 0.00442 0.00383 0.00000 0.00383 3.78292 R7 2.68303 -0.00185 -0.00257 0.00000 -0.00257 2.68047 R8 2.68075 0.00365 0.00158 0.00000 0.00158 2.68233 R9 2.65123 -0.00103 0.00043 0.00000 0.00043 2.65165 R10 2.88276 0.00045 0.00061 0.00000 0.00061 2.88337 R11 2.05622 0.00031 0.00004 0.00000 0.00004 2.05625 R12 2.63183 -0.00032 -0.00037 0.00000 -0.00037 2.63146 R13 2.05780 -0.00003 0.00003 0.00000 0.00003 2.05783 R14 2.62786 0.00068 0.00181 0.00000 0.00181 2.62967 R15 2.05792 -0.00045 -0.00046 0.00000 -0.00046 2.05746 R16 2.65053 0.00090 -0.00100 0.00000 -0.00100 2.64953 R17 2.88755 0.00184 -0.00041 0.00000 -0.00041 2.88714 R18 2.07067 0.00063 0.00059 0.00000 0.00059 2.07126 R19 2.91487 -0.00048 -0.00060 0.00000 -0.00060 2.91427 R20 2.91264 0.00080 0.00024 0.00000 0.00024 2.91289 R21 2.07429 0.00039 0.00016 0.00000 0.00016 2.07445 R22 2.07562 -0.00004 -0.00005 0.00000 -0.00005 2.07557 R23 2.07371 0.00005 0.00000 0.00000 0.00000 2.07371 R24 2.07406 -0.00098 0.00016 0.00000 0.00016 2.07422 R25 2.07592 0.00005 0.00020 0.00000 0.00020 2.07612 R26 2.07670 -0.00012 0.00010 0.00000 0.00010 2.07680 R27 2.06469 0.00102 -0.00118 0.00000 -0.00118 2.06351 R28 2.90820 0.00068 -0.00034 0.00000 -0.00034 2.90786 R29 2.91589 0.00005 0.00102 0.00000 0.00102 2.91690 R30 2.07622 0.00006 0.00002 0.00000 0.00002 2.07623 R31 2.07604 -0.00008 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1.01705 D236 -1.07204 0.00043 0.00259 0.00000 0.00259 -1.06945 D237 -3.09947 0.00017 -0.01199 0.00000 -0.01197 -3.11144 D238 0.07373 -0.00044 -0.00811 0.00000 -0.00810 0.06563 D239 0.03113 0.00039 0.00463 0.00000 0.00463 0.03576 D240 -3.07886 -0.00022 0.00851 0.00000 0.00850 -3.07036 D241 3.12387 -0.00086 0.01247 0.00000 0.01250 3.13637 D242 -0.10048 -0.00074 0.02902 0.00000 0.02902 -0.07147 D243 -0.00704 -0.00111 -0.00358 0.00000 -0.00358 -0.01062 D244 3.05178 -0.00098 0.01297 0.00000 0.01294 3.06472 D245 3.12497 -0.00018 0.00020 0.00000 0.00020 3.12517 D246 -0.02784 0.00040 -0.00285 0.00000 -0.00285 -0.03069 D247 -0.04614 0.00046 -0.00335 0.00000 -0.00335 -0.04949 D248 3.08423 0.00104 -0.00640 0.00000 -0.00640 3.07783 D249 0.00739 -0.00034 -0.01420 0.00000 -0.01420 -0.00681 D250 -2.04673 -0.00040 -0.01532 0.00000 -0.01532 -2.06205 D251 2.04670 0.00006 -0.01275 0.00000 -0.01275 2.03396 D252 -3.10293 -0.00100 -0.01041 0.00000 -0.01041 -3.11335 D253 1.12613 -0.00105 -0.01153 0.00000 -0.01153 1.11460 D254 -1.06362 -0.00060 -0.00896 0.00000 -0.00896 -1.07258 D255 -3.13150 -0.00050 0.00060 0.00000 0.00060 -3.13090 D256 0.00019 -0.00054 -0.00003 0.00000 -0.00003 0.00016 D257 -0.00122 0.00009 -0.00247 0.00000 -0.00247 -0.00370 D258 3.13046 0.00005 -0.00310 0.00000 -0.00310 3.12736 D259 -3.11964 0.00012 0.00026 0.00000 0.00025 -3.11939 D260 0.02506 -0.00020 0.00114 0.00000 0.00113 0.02619 D261 0.01205 0.00008 -0.00038 0.00000 -0.00038 0.01167 D262 -3.12644 -0.00024 0.00050 0.00000 0.00050 -3.12594 D263 -0.02141 0.00101 0.00065 0.00000 0.00066 -0.02076 D264 -3.08196 0.00060 -0.01596 0.00000 -0.01597 -3.09793 D265 3.12329 0.00069 0.00153 0.00000 0.00153 3.12483 D266 0.06275 0.00028 -0.01508 0.00000 -0.01510 0.04765 D267 0.66113 -0.00043 -0.14226 0.00000 -0.14226 0.51887 D268 -1.34902 -0.00263 -0.14953 0.00000 -0.14952 -1.49854 D269 2.72936 -0.00011 -0.14870 0.00000 -0.14871 2.58065 D270 -2.56398 -0.00007 -0.12528 0.00000 -0.12528 -2.68926 D271 1.70906 -0.00227 -0.13255 0.00000 -0.13254 1.57651 D272 -0.49576 0.00025 -0.13172 0.00000 -0.13173 -0.62749 D273 -1.03403 -0.00050 -0.01483 0.00000 -0.01483 -1.04886 D274 -3.12301 -0.00038 -0.01386 0.00000 -0.01386 -3.13687 D275 1.07251 -0.00063 -0.01528 0.00000 -0.01528 1.05723 D276 -3.10779 0.00015 -0.01535 0.00000 -0.01535 -3.12313 D277 1.08642 0.00026 -0.01438 0.00000 -0.01438 1.07204 D278 -1.00124 0.00001 -0.01580 0.00000 -0.01580 -1.01704 D279 1.14756 -0.00002 -0.01654 0.00000 -0.01654 1.13102 D280 -0.94142 0.00010 -0.01557 0.00000 -0.01557 -0.95699 D281 -3.02908 -0.00015 -0.01699 0.00000 -0.01699 -3.04608 D282 -0.99429 0.00011 0.00492 0.00000 0.00492 -0.98936 D283 -3.08602 0.00012 0.00415 0.00000 0.00415 -3.08187 D284 1.10331 0.00017 0.00509 0.00000 0.00509 1.10840 D285 1.06697 -0.00018 0.00556 0.00000 0.00556 1.07254 D286 -1.02476 -0.00016 0.00479 0.00000 0.00479 -1.01997 D287 -3.11861 -0.00012 0.00573 0.00000 0.00573 -3.11289 D288 3.09656 0.00004 0.00656 0.00000 0.00656 3.10313 D289 1.00483 0.00006 0.00579 0.00000 0.00579 1.01062 D290 -1.08902 0.00011 0.00673 0.00000 0.00673 -1.08230 D291 -1.09459 0.00084 0.00889 0.00000 0.00889 -1.08571 D292 3.08649 0.00133 0.01115 0.00000 0.01115 3.09764 D293 0.98775 0.00105 0.01141 0.00000 0.01141 0.99916 D294 -3.11813 -0.00089 0.00129 0.00000 0.00129 -3.11684 D295 1.06295 -0.00040 0.00355 0.00000 0.00355 1.06650 D296 -1.03579 -0.00068 0.00381 0.00000 0.00381 -1.03198 D297 1.14360 -0.00093 0.00017 0.00000 0.00017 1.14377 D298 -0.95850 -0.00044 0.00243 0.00000 0.00243 -0.95607 D299 -3.05724 -0.00072 0.00269 0.00000 0.00269 -3.05455 D300 -0.86250 0.00039 -0.02013 0.00000 -0.02013 -0.88263 D301 -2.95603 0.00026 -0.02053 0.00000 -0.02053 -2.97657 D302 1.25362 0.00015 -0.02447 0.00000 -0.02447 1.22915 D303 1.21995 -0.00006 -0.02555 0.00000 -0.02555 1.19440 D304 -0.87359 -0.00019 -0.02595 0.00000 -0.02596 -0.89954 D305 -2.94712 -0.00030 -0.02989 0.00000 -0.02989 -2.97701 D306 -3.03880 -0.00049 -0.02410 0.00000 -0.02410 -3.06290 D307 1.15085 -0.00063 -0.02451 0.00000 -0.02451 1.12634 D308 -0.92269 -0.00074 -0.02844 0.00000 -0.02844 -0.95113 Item Value Threshold Converged? Maximum Force 0.011684 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.420306 0.001800 NO RMS Displacement 0.088459 0.001200 NO Predicted change in Energy=-3.643453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 06:36:07 2017, MaxMem= 2147483648 cpu: 44.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.24D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.894447 -0.478276 0.767094 2 33 0 -1.750036 -0.009716 0.504210 3 32 0 0.095407 -0.696624 -1.016044 4 6 0 3.661437 -1.294705 0.287830 5 6 0 3.781714 -2.444410 -0.534171 6 6 0 5.064139 -2.893805 -0.884009 7 1 0 5.160629 -3.749830 -1.548782 8 6 0 6.211056 -2.273476 -0.395276 9 1 0 7.197072 -2.636607 -0.681170 10 6 0 6.082031 -1.203959 0.485589 11 1 0 6.971824 -0.741053 0.909131 12 6 0 4.823520 -0.705734 0.851263 13 6 0 2.588673 -3.203443 -1.107435 14 1 0 1.680476 -2.875523 -0.588780 15 6 0 2.680601 -4.724748 -0.871964 16 1 0 3.509731 -5.171707 -1.435726 17 1 0 1.750775 -5.204817 -1.205607 18 1 0 2.829534 -4.948655 0.191938 19 6 0 2.408800 -2.895088 -2.606960 20 1 0 2.296514 -1.817332 -2.781952 21 1 0 1.516366 -3.402508 -2.998218 22 1 0 3.284954 -3.241363 -3.172852 23 6 0 4.800014 0.415962 1.888300 24 1 0 3.764336 0.704045 2.080035 25 6 0 5.525241 1.683690 1.403812 26 1 0 6.585983 1.481299 1.201333 27 1 0 5.468790 2.462608 2.176184 28 1 0 5.060484 2.069425 0.490275 29 6 0 5.378573 -0.080251 3.230544 30 1 0 4.834190 -0.964121 3.587435 31 1 0 5.302182 0.710870 3.989506 32 1 0 6.437356 -0.351953 3.123699 33 6 0 2.234451 1.432229 0.253576 34 6 0 2.911562 1.808293 -0.935987 35 6 0 3.188602 3.167286 -1.148298 36 1 0 3.711506 3.461630 -2.056539 37 6 0 2.805274 4.141606 -0.229596 38 1 0 3.047042 5.188516 -0.406535 39 6 0 2.086619 3.769302 0.903272 40 1 0 1.751934 4.532340 1.603379 41 6 0 1.773203 2.427060 1.155394 42 6 0 3.293966 0.832242 -2.045383 43 1 0 3.024900 -0.176388 -1.734322 44 6 0 4.805509 0.819080 -2.340345 45 1 0 5.147932 1.794745 -2.710658 46 1 0 5.025128 0.069519 -3.112126 47 1 0 5.377481 0.564158 -1.441364 48 6 0 2.482620 1.131530 -3.320979 49 1 0 1.410127 1.036014 -3.115079 50 1 0 2.750599 0.419261 -4.114073 51 1 0 2.681200 2.148316 -3.687235 52 6 0 0.954208 2.104229 2.404795 53 1 0 0.613858 1.062366 2.339657 54 6 0 -0.316675 2.968344 2.510184 55 1 0 -0.074968 4.030652 2.649502 56 1 0 -0.912478 2.642213 3.373277 57 1 0 -0.935632 2.870135 1.612027 58 6 0 1.812591 2.232073 3.678585 59 1 0 2.664470 1.541091 3.651255 60 1 0 1.211198 2.003654 4.569423 61 1 0 2.201887 3.254961 3.777333 62 6 0 -2.974732 1.467921 -0.081616 63 6 0 -2.611109 2.452444 -1.029946 64 6 0 -3.590091 3.354483 -1.475193 65 1 0 -3.319248 4.090233 -2.229950 66 6 0 -4.887066 3.327198 -0.972149 67 1 0 -5.635209 4.028179 -1.339095 68 6 0 -5.210531 2.411851 0.026182 69 1 0 -6.209743 2.415838 0.457844 70 6 0 -4.271661 1.484041 0.499121 71 6 0 -1.205844 2.604881 -1.606450 72 1 0 -0.528741 1.917524 -1.086635 73 6 0 -0.649170 4.025325 -1.376110 74 1 0 -1.214631 4.771572 -1.950022 75 1 0 0.400027 4.063656 -1.692228 76 1 0 -0.695654 4.298947 -0.315901 77 6 0 -1.172112 2.249484 -3.105635 78 1 0 -1.383255 1.185297 -3.266322 79 1 0 -0.184456 2.470418 -3.526589 80 1 0 -1.919824 2.836237 -3.655772 81 6 0 -4.707820 0.585286 1.658115 82 1 0 -3.866717 -0.048402 1.951628 83 6 0 -2.948833 -1.563499 0.109263 84 6 0 -3.540770 -1.738208 -1.164479 85 6 0 -4.399650 -2.829327 -1.361500 86 1 0 -4.869854 -2.959729 -2.334794 87 6 0 -4.644976 -3.749590 -0.346348 88 1 0 -5.307592 -4.595757 -0.522761 89 6 0 -4.028221 -3.589375 0.893067 90 1 0 -4.207115 -4.322660 1.675701 91 6 0 -3.186369 -2.497440 1.147572 92 6 0 -3.270670 -0.835928 -2.362085 93 1 0 -2.568873 -0.057604 -2.061350 94 6 0 -4.547146 -0.122885 -2.845218 95 1 0 -5.311908 -0.851302 -3.148957 96 1 0 -4.317690 0.513743 -3.710198 97 1 0 -4.959313 0.509082 -2.050237 98 6 0 -2.595574 -1.624309 -3.501282 99 1 0 -1.666298 -2.093998 -3.148377 100 1 0 -2.351925 -0.948678 -4.332850 101 1 0 -3.255609 -2.414926 -3.882439 102 6 0 -2.487583 -2.394916 2.501193 103 1 0 -2.281908 -1.333059 2.695398 104 6 0 -1.119953 -3.102928 2.422469 105 1 0 -1.259471 -4.171020 2.203444 106 1 0 -0.574348 -3.006113 3.371712 107 1 0 -0.508126 -2.664398 1.622149 108 6 0 -3.325807 -2.898363 3.690031 109 1 0 -4.325015 -2.441791 3.682630 110 1 0 -2.824650 -2.635773 4.630907 111 1 0 -3.446083 -3.989556 3.676983 112 6 0 -5.872106 -0.343446 1.266869 113 1 0 -6.147667 -0.984307 2.115646 114 1 0 -5.596060 -0.985137 0.423488 115 1 0 -6.755471 0.245934 0.985666 116 6 0 -5.060219 1.427652 2.903895 117 1 0 -4.217404 2.068263 3.194571 118 1 0 -5.306228 0.765134 3.745380 119 1 0 -5.928190 2.071950 2.712280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0766435 0.0415647 0.0373874 Leave Link 202 at Sat Oct 7 06:36:07 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11018.1123131155 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3358133749 Hartrees. Nuclear repulsion after empirical dispersion term = 11017.7764997406 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 06:36:08 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.78D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8204733142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1539 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 06:43:27 2017, MaxMem= 2147483648 cpu: 3510.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 06:43:28 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000910 0.001117 -0.000114 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003065 -0.002835 0.000416 Ang= -0.48 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.85D-01 Max alpha theta= 3.206 degrees. Max beta theta= 3.208 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 06:43:55 2017, MaxMem= 2147483648 cpu: 212.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22314831720 DIIS: error= 5.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22314831720 IErMin= 1 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.623 Goal= None Shift= 0.000 Gap= 419.624 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=3.50D-03 OVMax= 1.57D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 E= -8421.22317469810 Delta-E= -0.000026380902 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22317469810 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01 0.965D+00 Coeff: 0.348D-01 0.965D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=7.97D-04 DE=-2.64D-05 OVMax= 1.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22519626094 Delta-E= -0.002021562839 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22519626094 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=7.97D-04 DE=-2.02D-03 OVMax= 5.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -8421.22516965246 Delta-E= 0.000026608475 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22519626094 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D+00 0.369D+00 Coeff: 0.631D+00 0.369D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.11D-06 MaxDP=2.34D-03 DE= 2.66D-05 OVMax= 1.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.00D-06 CP: 1.00D+00 9.40D-01 E= -8421.22519063195 Delta-E= -0.000020979489 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22519626094 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 6.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.367D+00 0.479D+00 Coeff: 0.154D+00 0.367D+00 0.479D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=2.09D-03 DE=-2.10D-05 OVMax= 1.03D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 1.00D+00 3.43D-01 E= -8421.22519888364 Delta-E= -0.000008251689 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22519888364 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 5.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.266D+00 0.447D+00 0.274D+00 Coeff: 0.119D-01 0.266D+00 0.447D+00 0.274D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=1.03D-03 DE=-8.25D-06 OVMax= 5.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.67D-07 CP: 1.00D+00 9.98D-01 5.97D-01 2.75D-01 E= -8421.22521120576 Delta-E= -0.000012322122 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22521120576 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 3.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-02 0.164D+00 0.287D+00 0.202D+00 0.353D+00 Coeff: -0.675D-02 0.164D+00 0.287D+00 0.202D+00 0.353D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=1.05D-04 DE=-1.23D-05 OVMax= 5.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 1.00D+00 5.78D-01 3.48D-01 8.03D-01 E= -8421.22521163724 Delta-E= -0.000000431475 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22521163724 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.674D-01 0.117D+00 0.874D-01 0.202D+00 0.531D+00 Coeff: -0.484D-02 0.674D-01 0.117D+00 0.874D-01 0.202D+00 0.531D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=3.07D-05 DE=-4.31D-07 OVMax= 5.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.00D+00 5.81D-01 3.44D-01 8.49D-01 CP: 9.65D-01 E= -8421.22521164639 Delta-E= -0.000000009150 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22521164639 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.127D-01 0.215D-01 0.196D-01 0.704D-01 0.404D+00 Coeff-Com: 0.474D+00 Coeff: -0.194D-02 0.127D-01 0.215D-01 0.196D-01 0.704D-01 0.404D+00 Coeff: 0.474D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=2.18D-05 DE=-9.15D-09 OVMax= 2.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.00D+00 5.81D-01 3.47D-01 8.64D-01 CP: 1.05D+00 8.86D-01 E= -8421.22521165120 Delta-E= -0.000000004809 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22521165120 IErMin= 8 ErrMin= 5.03D-07 ErrMax= 5.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-03-0.363D-02-0.686D-02-0.204D-02 0.139D-01 0.207D+00 Coeff-Com: 0.357D+00 0.436D+00 Coeff: -0.434D-03-0.363D-02-0.686D-02-0.204D-02 0.139D-01 0.207D+00 Coeff: 0.357D+00 0.436D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.11D-05 DE=-4.81D-09 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.00D+00 5.81D-01 3.48D-01 8.76D-01 CP: 1.07D+00 9.90D-01 8.55D-01 E= -8421.22521165243 Delta-E= -0.000000001230 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22521165243 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 4.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-05-0.397D-02-0.714D-02-0.413D-02-0.361D-02 0.533D-01 Coeff-Com: 0.135D+00 0.287D+00 0.544D+00 Coeff: 0.385D-05-0.397D-02-0.714D-02-0.413D-02-0.361D-02 0.533D-01 Coeff: 0.135D+00 0.287D+00 0.544D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=5.50D-06 DE=-1.23D-09 OVMax= 4.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.69D-09 CP: 1.00D+00 1.00D+00 5.81D-01 3.49D-01 8.81D-01 CP: 1.08D+00 9.79D-01 8.88D-01 8.92D-01 E= -8421.22521165211 Delta-E= 0.000000000320 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22521165243 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-04-0.236D-02-0.421D-02-0.277D-02-0.498D-02 0.459D-02 Coeff-Com: 0.385D-01 0.135D+00 0.385D+00 0.451D+00 Coeff: 0.760D-04-0.236D-02-0.421D-02-0.277D-02-0.498D-02 0.459D-02 Coeff: 0.385D-01 0.135D+00 0.385D+00 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=1.50D-06 DE= 3.20D-10 OVMax= 3.06D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 1.00D+00 5.81D-01 3.48D-01 8.83D-01 CP: 1.09D+00 9.91D-01 8.89D-01 9.67D-01 9.11D-01 E= -8421.22521165243 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22521165243 IErMin=11 ErrMin= 6.85D-08 ErrMax= 6.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-04-0.808D-03-0.146D-02-0.108D-02-0.306D-02-0.101D-01 Coeff-Com: -0.374D-02 0.363D-01 0.173D+00 0.363D+00 0.448D+00 Coeff: 0.550D-04-0.808D-03-0.146D-02-0.108D-02-0.306D-02-0.101D-01 Coeff: -0.374D-02 0.363D-01 0.173D+00 0.363D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=4.55D-07 DE=-3.27D-10 OVMax= 9.01D-07 SCF Done: E(UB97D) = -8421.22521165 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403813233808D+03 PE=-4.204272271905D+04 EE= 1.419990777384D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 06:58:52 2017, MaxMem= 2147483648 cpu: 7117.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 06:58:54 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 06:58:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 07:00:51 2017, MaxMem= 2147483648 cpu: 935.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-8.59315458D-03 1.42401543D-01-2.66405940D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000188035 0.000661414 -0.000655076 2 33 0.000459913 -0.000318651 0.001514282 3 32 -0.001215342 0.001149817 -0.000168209 4 6 -0.000243922 0.000826818 0.000065326 5 6 -0.000256709 -0.000791697 -0.001024726 6 6 0.000367948 0.000249502 0.000271357 7 1 0.000158130 0.000345846 0.000077203 8 6 0.000009674 -0.000107780 0.000264461 9 1 0.000041116 -0.000049881 -0.000032883 10 6 -0.000395070 0.000414010 0.000392088 11 1 0.000060954 0.000083149 -0.000086357 12 6 0.000074659 -0.000367088 0.000008767 13 6 0.000079732 0.000224746 0.000637811 14 1 0.000207713 -0.000483768 0.000088882 15 6 -0.000133586 -0.000313211 -0.000015751 16 1 -0.000272451 -0.000056545 -0.000078440 17 1 -0.000025904 -0.000016254 0.000025274 18 1 0.000040566 0.000033749 0.000054551 19 6 0.000275197 -0.000266478 -0.000193012 20 1 0.000122991 0.001035287 -0.000403900 21 1 -0.000061488 -0.000065361 -0.000067372 22 1 0.000063688 0.000023778 0.000067300 23 6 -0.001242739 0.000186246 0.000391301 24 1 0.000049730 0.000828229 0.000018740 25 6 0.000309451 -0.000691936 0.000010798 26 1 -0.000024726 0.000352010 0.000106663 27 1 -0.000062772 -0.000062487 -0.000041655 28 1 -0.000939468 -0.000053729 0.000628742 29 6 0.000186127 -0.000126797 -0.000297505 30 1 0.000065002 0.000040231 0.000034020 31 1 -0.000042338 -0.000038210 -0.000114490 32 1 0.000109084 -0.000126438 0.000116227 33 6 -0.000523693 -0.000763817 0.000431309 34 6 0.001647340 0.000225766 -0.000146391 35 6 0.000230537 0.000531966 -0.000153635 36 1 -0.000319720 0.000211233 -0.000296880 37 6 -0.000663224 -0.000099210 0.000164824 38 1 0.000179140 0.000043389 -0.000117732 39 6 -0.000149450 -0.000003370 0.000136793 40 1 -0.000173248 -0.000002327 -0.000035686 41 6 -0.000170049 0.000299524 -0.000901541 42 6 -0.000061995 -0.000954780 -0.000210483 43 1 0.000115345 -0.000715127 0.000337733 44 6 -0.000254988 -0.000134235 0.000643290 45 1 0.000442235 -0.000537359 0.000174741 46 1 0.000014400 0.000167603 0.000017277 47 1 0.000510369 -0.000160251 -0.000776032 48 6 -0.000672888 -0.000157233 -0.000251578 49 1 0.000611492 -0.000067653 -0.000225205 50 1 0.000017461 -0.000106695 -0.000033851 51 1 0.000076598 0.000329818 -0.000135591 52 6 0.000224094 -0.000660535 0.000147706 53 1 0.000028700 0.000074083 -0.000159556 54 6 0.000344358 0.000147364 0.000433400 55 1 -0.000130125 0.000138936 0.000028295 56 1 0.000103902 -0.000164519 0.000102235 57 1 0.000507379 -0.000043974 -0.000752506 58 6 -0.000196853 0.000300562 0.000100605 59 1 0.000299655 -0.000434572 0.000465842 60 1 -0.000010294 -0.000008667 0.000057926 61 1 -0.000003698 0.000135743 0.000002722 62 6 -0.000038432 0.000978293 0.000305236 63 6 -0.000734710 -0.000271394 -0.000620455 64 6 -0.000492306 0.000007061 -0.000128717 65 1 -0.000163072 -0.000254416 -0.000026410 66 6 -0.000182490 0.000124639 0.000047265 67 1 -0.000044904 -0.000090349 0.000044763 68 6 -0.000145047 0.000210262 0.000277505 69 1 0.000069531 0.000165230 0.000118167 70 6 0.000585195 -0.000106305 0.000440241 71 6 0.000713758 -0.000943754 0.000367558 72 1 0.000371625 -0.000879592 -0.000260976 73 6 0.000086742 0.000467647 -0.000231293 74 1 0.000333160 -0.000084722 -0.000154569 75 1 0.000011007 0.000160362 0.000073974 76 1 -0.000011397 0.000107424 0.000207615 77 6 0.000206813 0.000109680 0.000086095 78 1 -0.000007000 -0.000197785 -0.000285201 79 1 -0.000484200 -0.000042182 -0.000064884 80 1 0.000043311 -0.000010168 -0.000028037 81 6 0.000016166 -0.000373939 0.000182638 82 1 0.000118551 -0.000070735 -0.000092315 83 6 -0.000113929 0.000269012 -0.000681868 84 6 -0.000772062 -0.000331848 0.000866645 85 6 0.000020161 0.000688382 0.000309255 86 1 -0.000019013 0.000076108 0.000037223 87 6 0.000290230 -0.000013912 -0.000549896 88 1 0.000059841 -0.000037115 0.000145917 89 6 -0.000100301 -0.000804547 0.000590002 90 1 0.000244240 -0.000039667 0.000405193 91 6 -0.000396148 0.002062366 -0.000467555 92 6 0.000584191 0.000068049 -0.000126001 93 1 0.000324404 0.000014300 0.000271617 94 6 0.000006935 -0.000184687 0.000037778 95 1 -0.000210149 -0.000153981 0.000067199 96 1 -0.000007374 -0.000095793 -0.000070403 97 1 -0.000028503 0.000186201 -0.000251654 98 6 -0.000082643 -0.000021903 -0.000085576 99 1 0.000153124 -0.000102841 -0.000013443 100 1 0.000017541 0.000001296 -0.000089055 101 1 -0.000088553 -0.000020534 -0.000106236 102 6 0.000662193 -0.000487383 -0.000141802 103 1 0.000481347 -0.000655118 -0.000217811 104 6 -0.000410729 0.000456136 0.000254303 105 1 -0.000146122 -0.000111946 0.000145962 106 1 0.000066543 -0.000033168 -0.000040552 107 1 -0.000304154 0.000421365 0.000125003 108 6 -0.000100692 -0.000035498 -0.000548347 109 1 -0.000531870 0.000246599 0.000443637 110 1 0.000060000 -0.000096032 -0.000002312 111 1 0.000056281 0.000360389 -0.000619700 112 6 0.000138597 -0.000186564 0.000015329 113 1 -0.000148466 -0.000169399 -0.000101045 114 1 0.000166714 -0.000175763 0.000325090 115 1 0.000115825 -0.000117145 -0.000030205 116 6 0.000059026 -0.000011852 -0.000638198 117 1 -0.000051731 0.000001433 -0.000037972 118 1 -0.000007427 0.000010099 -0.000085511 119 1 0.000160471 -0.000090480 -0.000035659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062366 RMS 0.000377714 Leave Link 716 at Sat Oct 7 07:00:51 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006650707 RMS 0.000685227 Search for a local minimum. Step number 31 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68523D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 30 29 31 ITU= 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 ITU= -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00224 0.00228 0.00229 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00233 0.00237 0.00240 0.00241 0.00249 Eigenvalues --- 0.00255 0.00306 0.00356 0.00400 0.00430 Eigenvalues --- 0.00459 0.00509 0.00527 0.00753 0.01021 Eigenvalues --- 0.01083 0.01110 0.01163 0.01229 0.01250 Eigenvalues --- 0.01278 0.01334 0.01398 0.01494 0.01593 Eigenvalues --- 0.01643 0.01832 0.01887 0.01906 0.01951 Eigenvalues --- 0.02075 0.02103 0.02108 0.02115 0.02121 Eigenvalues --- 0.02124 0.02130 0.02137 0.02146 0.02156 Eigenvalues --- 0.02159 0.02164 0.02170 0.02182 0.02195 Eigenvalues --- 0.02196 0.02203 0.02314 0.02478 0.02822 Eigenvalues --- 0.03264 0.03510 0.03610 0.03648 0.03663 Eigenvalues --- 0.03724 0.03788 0.03871 0.04024 0.04142 Eigenvalues --- 0.04767 0.04804 0.04848 0.04860 0.04873 Eigenvalues --- 0.04892 0.04930 0.04944 0.05175 0.05277 Eigenvalues --- 0.05320 0.05328 0.05388 0.05394 0.05401 Eigenvalues --- 0.05418 0.05434 0.05443 0.05454 0.05455 Eigenvalues --- 0.05459 0.05467 0.05467 0.05471 0.05476 Eigenvalues --- 0.05482 0.05497 0.05505 0.05526 0.05537 Eigenvalues --- 0.05540 0.05546 0.05557 0.05559 0.05560 Eigenvalues --- 0.05575 0.05576 0.05581 0.05583 0.05587 Eigenvalues --- 0.05588 0.05597 0.05599 0.05606 0.05644 Eigenvalues --- 0.05683 0.05774 0.05842 0.05928 0.06461 Eigenvalues --- 0.07083 0.07958 0.08454 0.10384 0.10983 Eigenvalues --- 0.12090 0.13274 0.13884 0.14406 0.14893 Eigenvalues --- 0.15437 0.15589 0.15692 0.15894 0.15914 Eigenvalues --- 0.15959 0.15975 0.15995 0.15995 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16005 0.16011 0.16013 0.16017 Eigenvalues --- 0.16029 0.16035 0.16039 0.16055 0.16063 Eigenvalues --- 0.16087 0.16138 0.16169 0.16265 0.16413 Eigenvalues --- 0.16457 0.16558 0.16925 0.17018 0.17165 Eigenvalues --- 0.17336 0.17503 0.17663 0.18033 0.18231 Eigenvalues --- 0.18349 0.18450 0.18623 0.18842 0.19011 Eigenvalues --- 0.19412 0.20138 0.21563 0.21981 0.22114 Eigenvalues --- 0.22136 0.22176 0.23342 0.23446 0.23485 Eigenvalues --- 0.23561 0.24354 0.24504 0.24625 0.24867 Eigenvalues --- 0.24876 0.24928 0.24995 0.25330 0.26161 Eigenvalues --- 0.26546 0.28008 0.28076 0.28112 0.28215 Eigenvalues --- 0.28258 0.28291 0.28323 0.28341 0.28361 Eigenvalues --- 0.28385 0.28413 0.28426 0.28499 0.28557 Eigenvalues --- 0.28587 0.28695 0.28876 0.29244 0.29404 Eigenvalues --- 0.29463 0.29642 0.29805 0.30138 0.30258 Eigenvalues --- 0.31362 0.32577 0.33352 0.33694 0.33757 Eigenvalues --- 0.33765 0.33780 0.33787 0.33789 0.33793 Eigenvalues --- 0.33799 0.33802 0.33809 0.33812 0.33814 Eigenvalues --- 0.33818 0.33825 0.33840 0.33845 0.33851 Eigenvalues --- 0.33862 0.33870 0.33875 0.33885 0.33891 Eigenvalues --- 0.33891 0.33894 0.33896 0.33910 0.33917 Eigenvalues --- 0.33920 0.33926 0.33928 0.33934 0.33948 Eigenvalues --- 0.33951 0.33974 0.33999 0.34016 0.34029 Eigenvalues --- 0.34043 0.34050 0.34086 0.34102 0.34127 Eigenvalues --- 0.34149 0.34158 0.34233 0.34255 0.34289 Eigenvalues --- 0.34353 0.34391 0.34423 0.34502 0.34618 Eigenvalues --- 0.34738 0.34810 0.34915 0.34917 0.34920 Eigenvalues --- 0.34921 0.34921 0.34978 0.34998 0.35007 Eigenvalues --- 0.35027 0.35087 0.35122 0.35150 0.35408 Eigenvalues --- 0.36416 0.37322 0.38087 0.38540 0.39576 Eigenvalues --- 0.39918 0.40904 0.42478 0.42733 0.42912 Eigenvalues --- 0.43209 0.44034 0.44535 0.45153 0.45206 Eigenvalues --- 0.45237 0.45338 0.45506 0.45549 0.45681 Eigenvalues --- 0.45973 0.46604 0.46649 0.46796 0.47092 Eigenvalues --- 0.58117 0.62884 0.72698 0.82526 1.19172 Eigenvalues --- 2.33751 RFO step: Lambda=-1.14941468D-03 EMin= 1.82101877D-03 Quartic linear search produced a step of -0.04279. Iteration 1 RMS(Cart)= 0.05038907 RMS(Int)= 0.00055918 Iteration 2 RMS(Cart)= 0.00119976 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001567 ITry= 1 IFail=0 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80444 -0.00062 -0.00014 -0.00031 -0.00045 4.80400 R2 3.78818 0.00134 -0.00018 0.00461 0.00443 3.79261 R3 3.79328 0.00254 -0.00012 0.00531 0.00519 3.79848 R4 4.70108 0.00130 0.00003 0.00806 0.00809 4.70917 R5 3.79194 0.00170 0.00002 0.00150 0.00153 3.79347 R6 3.78292 0.00130 0.00007 0.00155 0.00162 3.78454 R7 2.68047 0.00010 -0.00004 0.00048 0.00046 2.68092 R8 2.68233 0.00182 0.00003 0.00012 0.00017 2.68250 R9 2.65165 -0.00069 0.00001 -0.00065 -0.00063 2.65102 R10 2.88337 0.00025 0.00001 -0.00001 0.00000 2.88337 R11 2.05625 0.00018 0.00000 0.00022 0.00022 2.05647 R12 2.63146 -0.00008 -0.00001 -0.00001 -0.00003 2.63143 R13 2.05783 -0.00004 0.00000 -0.00003 -0.00003 2.05780 R14 2.62967 -0.00017 0.00003 -0.00032 -0.00032 2.62935 R15 2.05746 -0.00012 -0.00001 -0.00052 -0.00053 2.05693 R16 2.64953 0.00033 -0.00002 0.00120 0.00117 2.65070 R17 2.88714 0.00024 -0.00001 0.00218 0.00217 2.88931 R18 2.07126 0.00029 0.00001 -0.00026 -0.00025 2.07101 R19 2.91427 -0.00025 -0.00001 0.00030 0.00029 2.91455 R20 2.91289 0.00049 0.00000 0.00032 0.00032 2.91321 R21 2.07445 0.00024 0.00000 0.00021 0.00021 2.07466 R22 2.07557 -0.00004 0.00000 0.00001 0.00001 2.07558 R23 2.07371 0.00005 0.00000 0.00019 0.00019 2.07390 R24 2.07422 -0.00092 0.00000 -0.00094 -0.00093 2.07328 R25 2.07612 -0.00006 0.00000 -0.00007 -0.00006 2.07605 R26 2.07680 -0.00009 0.00000 -0.00034 -0.00034 2.07646 R27 2.06351 -0.00003 -0.00002 0.00199 0.00197 2.06548 R28 2.90786 0.00043 -0.00001 0.00086 0.00086 2.90871 R29 2.91690 -0.00044 0.00002 -0.00141 -0.00139 2.91551 R30 2.07623 0.00001 0.00000 -0.00042 -0.00042 2.07582 R31 2.07566 0.00000 -0.00001 0.00007 0.00006 2.07572 R32 2.06952 -0.00097 0.00003 -0.00181 -0.00178 2.06774 R33 2.07436 0.00007 0.00000 0.00023 0.00023 2.07458 R34 2.07675 -0.00006 0.00001 -0.00018 -0.00017 2.07658 R35 2.07548 -0.00014 0.00001 -0.00023 -0.00022 2.07526 R36 2.68246 0.00112 -0.00001 -0.00101 -0.00102 2.68143 R37 2.68295 0.00073 -0.00001 -0.00232 -0.00233 2.68062 R38 2.65148 -0.00079 -0.00001 -0.00034 -0.00033 2.65114 R39 2.88434 -0.00118 0.00002 -0.00309 -0.00307 2.88127 R40 2.05709 0.00029 0.00001 0.00033 0.00034 2.05742 R41 2.63225 -0.00069 0.00002 -0.00127 -0.00124 2.63102 R42 2.05779 -0.00004 0.00000 -0.00002 -0.00002 2.05777 R43 2.63104 -0.00043 0.00003 -0.00054 -0.00052 2.63052 R44 2.05658 -0.00009 0.00000 -0.00007 -0.00007 2.05651 R45 2.64792 0.00016 0.00000 0.00024 0.00023 2.64815 R46 2.88824 0.00070 -0.00001 0.00046 0.00045 2.88868 R47 2.05841 -0.00060 0.00003 -0.00138 -0.00136 2.05705 R48 2.91039 -0.00059 -0.00001 -0.00034 -0.00034 2.91004 R49 2.91226 0.00053 0.00000 0.00119 0.00118 2.91345 R50 2.07552 0.00039 0.00000 0.00044 0.00044 2.07597 R51 2.07502 0.00009 0.00000 0.00012 0.00013 2.07514 R52 2.07035 -0.00094 -0.00001 -0.00001 -0.00002 2.07034 R53 2.07161 0.00050 0.00000 0.00114 0.00114 2.07275 R54 2.07710 -0.00004 0.00000 -0.00003 -0.00003 2.07707 R55 2.07649 -0.00028 0.00000 -0.00044 -0.00044 2.07605 R56 2.07488 0.00009 0.00000 0.00068 0.00068 2.07556 R57 2.91100 0.00068 -0.00001 0.00154 0.00153 2.91253 R58 2.91270 0.00045 -0.00001 0.00119 0.00118 2.91387 R59 2.07554 -0.00012 0.00000 -0.00042 -0.00041 2.07513 R60 2.07549 0.00006 0.00000 0.00019 0.00019 2.07568 R61 2.06961 0.00089 0.00000 0.00092 0.00092 2.07053 R62 2.07345 -0.00052 0.00001 0.00001 0.00002 2.07347 R63 2.07650 0.00004 0.00000 0.00006 0.00006 2.07655 R64 2.07664 -0.00013 0.00001 -0.00034 -0.00033 2.07630 R65 2.67303 0.00242 0.00002 0.00201 0.00204 2.67507 R66 2.68550 0.00127 0.00001 0.00038 0.00040 2.68590 R67 2.65257 -0.00052 0.00000 -0.00044 -0.00044 2.65214 R68 2.88477 -0.00063 -0.00001 -0.00015 -0.00017 2.88460 R69 2.05654 0.00022 0.00000 0.00025 0.00025 2.05679 R70 2.62933 -0.00048 0.00000 -0.00008 -0.00008 2.62924 R71 2.05776 0.00000 0.00000 -0.00003 -0.00003 2.05773 R72 2.63151 -0.00038 -0.00001 0.00011 0.00009 2.63160 R73 2.05691 0.00014 0.00000 0.00022 0.00022 2.05713 R74 2.64965 -0.00045 0.00000 -0.00068 -0.00068 2.64896 R75 2.89150 -0.00107 0.00000 -0.00139 -0.00139 2.89011 R76 2.07107 -0.00085 0.00001 -0.00133 -0.00132 2.06975 R77 2.91570 -0.00073 0.00000 -0.00092 -0.00093 2.91477 R78 2.91226 0.00026 -0.00002 0.00154 0.00152 2.91378 R79 2.07527 0.00034 0.00000 0.00025 0.00026 2.07552 R80 2.07200 -0.00007 0.00001 -0.00012 -0.00011 2.07189 R81 2.07102 0.00018 0.00000 0.00042 0.00042 2.07144 R82 2.07259 -0.00014 0.00000 -0.00051 -0.00051 2.07208 R83 2.07137 0.00045 0.00000 0.00092 0.00092 2.07229 R84 2.07526 0.00005 0.00001 -0.00010 -0.00009 2.07517 R85 2.06592 -0.00015 0.00001 0.00033 0.00034 2.06625 R86 2.90992 -0.00033 -0.00001 -0.00043 -0.00044 2.90948 R87 2.91884 -0.00059 0.00000 -0.00118 -0.00119 2.91765 R88 2.67470 -0.00038 0.00003 -0.00207 -0.00203 2.67267 R89 2.67698 0.00078 -0.00003 0.00045 0.00043 2.67742 R90 2.65036 0.00076 -0.00001 0.00115 0.00114 2.65150 R91 2.87917 0.00046 -0.00001 0.00043 0.00042 2.87959 R92 2.05746 -0.00003 0.00000 -0.00015 -0.00015 2.05731 R93 2.63046 -0.00024 0.00002 -0.00109 -0.00108 2.62938 R94 2.05814 -0.00003 0.00000 -0.00001 -0.00001 2.05812 R95 2.63358 0.00010 -0.00002 0.00068 0.00066 2.63424 R96 2.05470 0.00025 0.00001 0.00007 0.00008 2.05478 R97 2.64954 -0.00081 0.00001 -0.00118 -0.00117 2.64837 R98 2.88522 -0.00044 0.00000 -0.00085 -0.00085 2.88437 R99 2.06036 -0.00011 -0.00002 0.00008 0.00006 2.06042 R100 2.90996 -0.00008 -0.00002 0.00055 0.00053 2.91049 R101 2.91231 0.00017 0.00002 -0.00021 -0.00019 2.91211 R102 2.07673 -0.00026 0.00000 -0.00031 -0.00031 2.07642 R103 2.07537 0.00012 0.00000 0.00017 0.00017 2.07555 R104 2.07118 -0.00029 0.00000 -0.00039 -0.00039 2.07079 R105 2.07759 -0.00018 0.00000 -0.00046 -0.00046 2.07713 R106 2.07642 0.00006 0.00000 0.00007 0.00007 2.07649 R107 2.07526 -0.00002 0.00000 -0.00012 -0.00012 2.07514 R108 2.07660 0.00057 -0.00002 0.00147 0.00146 2.07805 R109 2.91403 0.00091 -0.00002 0.00238 0.00237 2.91640 R110 2.90884 -0.00058 0.00001 -0.00044 -0.00043 2.90840 R111 2.07720 -0.00014 0.00000 -0.00005 -0.00005 2.07715 R112 2.07708 -0.00006 0.00000 -0.00009 -0.00009 2.07699 R113 2.07625 -0.00017 -0.00001 -0.00029 -0.00030 2.07595 R114 2.07606 -0.00055 -0.00001 -0.00060 -0.00061 2.07545 R115 2.07471 0.00000 0.00000 -0.00011 -0.00011 2.07460 R116 2.07469 0.00039 0.00000 0.00038 0.00038 2.07507 R117 2.07617 -0.00020 0.00000 -0.00019 -0.00019 2.07598 R118 2.06945 -0.00040 0.00000 -0.00072 -0.00072 2.06874 R119 2.07593 0.00016 0.00000 0.00043 0.00043 2.07636 R120 2.07458 0.00003 0.00000 0.00004 0.00004 2.07462 R121 2.07659 -0.00006 0.00000 -0.00010 -0.00010 2.07650 R122 2.07458 0.00019 0.00000 0.00019 0.00019 2.07477 A1 2.00543 0.00055 -0.00020 0.00548 0.00522 2.01065 A2 1.59297 -0.00244 -0.00027 0.00428 0.00395 1.59692 A3 1.74890 0.00665 0.00012 0.01171 0.01180 1.76070 A4 2.06881 -0.00011 -0.00009 -0.00336 -0.00345 2.06536 A5 1.68037 -0.00148 -0.00020 -0.00302 -0.00322 1.67715 A6 1.71982 0.00257 0.00023 -0.00074 -0.00052 1.71930 A7 1.64347 -0.00169 0.00002 -0.00236 -0.00234 1.64113 A8 2.14528 -0.00319 -0.00021 0.00241 0.00203 2.14732 A9 2.04626 0.00382 0.00016 -0.00254 -0.00255 2.04372 A10 2.09086 -0.00069 0.00006 -0.00095 -0.00094 2.08992 A11 2.07324 0.00072 -0.00001 0.00066 0.00063 2.07387 A12 2.15872 -0.00011 -0.00004 0.00174 0.00157 2.16029 A13 2.05061 -0.00059 0.00005 -0.00159 -0.00166 2.04895 A14 2.07752 -0.00022 0.00000 -0.00047 -0.00050 2.07701 A15 2.12066 -0.00004 -0.00002 -0.00023 -0.00023 2.12043 A16 2.08500 0.00026 0.00002 0.00066 0.00065 2.08565 A17 2.10027 -0.00003 -0.00001 0.00007 0.00006 2.10032 A18 2.08080 0.00006 0.00003 -0.00040 -0.00039 2.08041 A19 2.10184 -0.00004 -0.00002 0.00015 0.00012 2.10197 A20 2.09122 -0.00021 -0.00003 -0.00111 -0.00114 2.09007 A21 2.11933 0.00030 0.00000 0.00045 0.00045 2.11977 A22 2.07263 -0.00009 0.00003 0.00065 0.00068 2.07331 A23 2.07590 -0.00040 -0.00003 -0.00057 -0.00060 2.07530 A24 2.16697 0.00163 -0.00008 -0.00065 -0.00081 2.16616 A25 2.03950 -0.00126 0.00011 0.00056 0.00060 2.04010 A26 1.89787 -0.00023 0.00000 0.00029 0.00028 1.89815 A27 1.96791 -0.00108 0.00000 -0.00293 -0.00293 1.96498 A28 1.93609 0.00166 0.00003 0.00299 0.00302 1.93911 A29 1.84655 0.00063 0.00001 -0.00008 -0.00008 1.84647 A30 1.87947 -0.00021 -0.00005 0.00009 0.00004 1.87950 A31 1.93139 -0.00079 0.00002 -0.00038 -0.00036 1.93103 A32 1.94793 -0.00014 0.00002 -0.00100 -0.00098 1.94696 A33 1.91169 0.00004 -0.00002 0.00094 0.00093 1.91261 A34 1.93628 0.00003 -0.00001 0.00060 0.00059 1.93688 A35 1.88121 0.00009 0.00001 0.00027 0.00028 1.88148 A36 1.88843 0.00003 0.00000 -0.00022 -0.00022 1.88821 A37 1.89676 -0.00003 0.00000 -0.00062 -0.00062 1.89614 A38 1.94277 0.00083 -0.00001 0.00065 0.00065 1.94341 A39 1.92714 -0.00005 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0.51868 D268 -1.49854 -0.00055 -0.00255 -0.00225 -0.00481 -1.50335 D269 2.58065 0.00060 -0.00254 0.00597 0.00343 2.58408 D270 -2.68926 0.00038 -0.00214 0.01531 0.01318 -2.67608 D271 1.57651 -0.00031 -0.00226 0.01082 0.00856 1.58507 D272 -0.62749 0.00084 -0.00225 0.01904 0.01680 -0.61069 D273 -1.04886 -0.00019 -0.00025 0.00273 0.00248 -1.04638 D274 -3.13687 -0.00016 -0.00024 0.00288 0.00264 -3.13423 D275 1.05723 -0.00021 -0.00026 0.00358 0.00331 1.06055 D276 -3.12313 0.00003 -0.00026 0.00594 0.00568 -3.11746 D277 1.07204 0.00005 -0.00025 0.00609 0.00584 1.07788 D278 -1.01704 0.00000 -0.00027 0.00678 0.00651 -1.01053 D279 1.13102 0.00009 -0.00028 0.00709 0.00680 1.13782 D280 -0.95699 0.00011 -0.00027 0.00723 0.00697 -0.95003 D281 -3.04608 0.00006 -0.00029 0.00793 0.00764 -3.03844 D282 -0.98936 0.00011 0.00008 -0.00037 -0.00028 -0.98965 D283 -3.08187 0.00015 0.00007 0.00036 0.00043 -3.08144 D284 1.10840 0.00014 0.00009 0.00006 0.00014 1.10854 D285 1.07254 -0.00002 0.00009 -0.00425 -0.00416 1.06838 D286 -1.01997 0.00002 0.00008 -0.00353 -0.00345 -1.02341 D287 -3.11289 0.00001 0.00010 -0.00383 -0.00374 -3.11662 D288 3.10313 -0.00020 0.00011 -0.00586 -0.00574 3.09738 D289 1.01062 -0.00016 0.00010 -0.00513 -0.00503 1.00559 D290 -1.08230 -0.00017 0.00011 -0.00543 -0.00532 -1.08762 D291 -1.08571 0.00008 0.00015 -0.01284 -0.01269 -1.09839 D292 3.09764 0.00026 0.00019 -0.01112 -0.01093 3.08671 D293 0.99916 0.00019 0.00019 -0.01203 -0.01183 0.98733 D294 -3.11684 -0.00015 0.00002 -0.01351 -0.01350 -3.13034 D295 1.06650 0.00002 0.00006 -0.01179 -0.01173 1.05477 D296 -1.03198 -0.00004 0.00007 -0.01270 -0.01264 -1.04462 D297 1.14377 -0.00039 0.00000 -0.01667 -0.01667 1.12710 D298 -0.95607 -0.00021 0.00004 -0.01495 -0.01491 -0.97097 D299 -3.05455 -0.00027 0.00005 -0.01586 -0.01581 -3.07036 D300 -0.88263 0.00008 -0.00034 -0.00918 -0.00952 -0.89215 D301 -2.97657 0.00001 -0.00035 -0.00986 -0.01021 -2.98678 D302 1.22915 0.00001 -0.00042 -0.00858 -0.00900 1.22015 D303 1.19440 -0.00010 -0.00044 -0.00824 -0.00867 1.18573 D304 -0.89954 -0.00017 -0.00044 -0.00892 -0.00936 -0.90890 D305 -2.97701 -0.00017 -0.00051 -0.00763 -0.00814 -2.98515 D306 -3.06290 -0.00013 -0.00041 -0.00439 -0.00480 -3.06770 D307 1.12634 -0.00020 -0.00042 -0.00507 -0.00549 1.12085 D308 -0.95113 -0.00019 -0.00049 -0.00378 -0.00427 -0.95540 Item Value Threshold Converged? Maximum Force 0.006651 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.267196 0.001800 NO RMS Displacement 0.050576 0.001200 NO Predicted change in Energy=-6.019860D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 07:00:59 2017, MaxMem= 2147483648 cpu: 55.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.91D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.902433 -0.471599 0.732462 2 33 0 -1.746255 -0.029957 0.497976 3 32 0 0.097429 -0.686342 -1.044740 4 6 0 3.675748 -1.278949 0.251374 5 6 0 3.806101 -2.413466 -0.590376 6 6 0 5.092066 -2.868985 -0.917195 7 1 0 5.196027 -3.716189 -1.592249 8 6 0 6.232147 -2.272973 -0.384258 9 1 0 7.221396 -2.642496 -0.650028 10 6 0 6.090607 -1.226738 0.522014 11 1 0 6.973523 -0.790672 0.985800 12 6 0 4.827952 -0.720870 0.864565 13 6 0 2.621377 -3.170153 -1.183642 14 1 0 1.706315 -2.847546 -0.674077 15 6 0 2.715576 -4.692320 -0.953706 16 1 0 3.555897 -5.132445 -1.506385 17 1 0 1.793460 -5.175349 -1.304073 18 1 0 2.848645 -4.921245 0.111331 19 6 0 2.457452 -2.856345 -2.684040 20 1 0 2.329716 -1.780230 -2.855401 21 1 0 1.579051 -3.375898 -3.090733 22 1 0 3.346543 -3.186125 -3.239155 23 6 0 4.785620 0.357425 1.947710 24 1 0 3.748176 0.664449 2.102958 25 6 0 5.575660 1.620053 1.559357 26 1 0 6.639486 1.388412 1.413528 27 1 0 5.497678 2.370528 2.357627 28 1 0 5.182268 2.055062 0.635624 29 6 0 5.278601 -0.212727 3.293888 30 1 0 4.686475 -1.089647 3.586484 31 1 0 5.190799 0.550383 4.079689 32 1 0 6.331768 -0.517118 3.229156 33 6 0 2.219695 1.454401 0.252624 34 6 0 2.894641 1.868788 -0.924730 35 6 0 3.159787 3.235081 -1.101181 36 1 0 3.686247 3.555947 -1.998534 37 6 0 2.766748 4.181665 -0.158884 38 1 0 2.998903 5.234995 -0.308396 39 6 0 2.045443 3.773195 0.959406 40 1 0 1.700617 4.514442 1.677706 41 6 0 1.739403 2.422267 1.171735 42 6 0 3.310246 0.929524 -2.051571 43 1 0 3.033193 -0.087258 -1.778956 44 6 0 4.831241 0.929099 -2.292309 45 1 0 5.181280 1.917210 -2.620842 46 1 0 5.081515 0.202913 -3.077090 47 1 0 5.371628 0.651034 -1.380748 48 6 0 2.542145 1.268397 -3.344674 49 1 0 1.461861 1.179912 -3.176622 50 1 0 2.828919 0.573333 -4.146393 51 1 0 2.762058 2.291224 -3.679909 52 6 0 0.906519 2.059741 2.401197 53 1 0 0.580746 1.015287 2.304587 54 6 0 -0.377041 2.906278 2.507435 55 1 0 -0.148234 3.965836 2.683033 56 1 0 -0.986018 2.549692 3.349147 57 1 0 -0.977417 2.829758 1.594087 58 6 0 1.744343 2.166687 3.691252 59 1 0 2.610558 1.494004 3.658206 60 1 0 1.134589 1.901797 4.566201 61 1 0 2.112417 3.193206 3.825399 62 6 0 -2.981301 1.447997 -0.067747 63 6 0 -2.622600 2.455149 -0.995577 64 6 0 -3.605365 3.363661 -1.418012 65 1 0 -3.337374 4.119586 -2.153803 66 6 0 -4.900573 3.322168 -0.911523 67 1 0 -5.650794 4.030497 -1.259588 68 6 0 -5.217997 2.386796 0.070113 69 1 0 -6.215060 2.379922 0.506966 70 6 0 -4.275231 1.452219 0.520358 71 6 0 -1.216353 2.641620 -1.559307 72 1 0 -0.530933 1.960936 -1.043100 73 6 0 -0.689732 4.068639 -1.303617 74 1 0 -1.262284 4.811144 -1.875608 75 1 0 0.362300 4.129962 -1.606196 76 1 0 -0.754494 4.328011 -0.240559 77 6 0 -1.158205 2.307898 -3.063544 78 1 0 -1.348662 1.243297 -3.244262 79 1 0 -0.168548 2.551342 -3.468345 80 1 0 -1.908508 2.890825 -3.614128 81 6 0 -4.702431 0.537344 1.669058 82 1 0 -3.869616 -0.123278 1.925095 83 6 0 -2.936095 -1.586115 0.081533 84 6 0 -3.533113 -1.736217 -1.191781 85 6 0 -4.394964 -2.822535 -1.405900 86 1 0 -4.868000 -2.934779 -2.379996 87 6 0 -4.646158 -3.754886 -0.404085 88 1 0 -5.316694 -4.592586 -0.590654 89 6 0 -4.028426 -3.615378 0.837735 90 1 0 -4.216126 -4.355122 1.612245 91 6 0 -3.175435 -2.536037 1.105138 92 6 0 -3.267440 -0.807817 -2.370548 93 1 0 -2.573466 -0.030858 -2.048753 94 6 0 -4.545959 -0.092266 -2.845398 95 1 0 -5.306461 -0.818359 -3.164421 96 1 0 -4.316548 0.560362 -3.698497 97 1 0 -4.963790 0.524532 -2.041790 98 6 0 -2.579037 -1.565251 -3.522568 99 1 0 -1.646357 -2.030925 -3.174103 100 1 0 -2.338980 -0.870234 -4.339117 101 1 0 -3.228088 -2.355213 -3.923264 102 6 0 -2.479180 -2.452255 2.460842 103 1 0 -2.275294 -1.391951 2.669253 104 6 0 -1.112520 -3.164199 2.376383 105 1 0 -1.256204 -4.231638 2.157009 106 1 0 -0.564784 -3.070468 3.324652 107 1 0 -0.499272 -2.728686 1.575721 108 6 0 -3.316148 -2.977678 3.640724 109 1 0 -4.314640 -2.520330 3.648763 110 1 0 -2.811572 -2.736921 4.585538 111 1 0 -3.438263 -4.068314 3.603560 112 6 0 -5.900560 -0.352277 1.290206 113 1 0 -6.173080 -0.999623 2.134904 114 1 0 -5.662600 -0.986990 0.430587 115 1 0 -6.773557 0.266303 1.040182 116 6 0 -5.001804 1.360164 2.940726 117 1 0 -4.135677 1.972838 3.223054 118 1 0 -5.243010 0.684963 3.773409 119 1 0 -5.857966 2.029914 2.786285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763022 0.0415099 0.0373308 Leave Link 202 at Sat Oct 7 07:00:59 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11005.4911792298 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3329073861 Hartrees. Nuclear repulsion after empirical dispersion term = 11005.1582718437 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 07:01:00 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8309880874 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1504 1505 1505 1505 1514 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 07:08:21 2017, MaxMem= 2147483648 cpu: 3532.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 07:08:22 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009661 0.001528 -0.001804 Ang= -1.14 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26500548805 Leave Link 401 at Sat Oct 7 07:09:04 2017, MaxMem= 2147483648 cpu: 340.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21522594261 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21522594261 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.22D-05 MaxDP=6.24D-03 OVMax= 1.42D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.22D-05 CP: 1.00D+00 E= -8421.22372756289 Delta-E= -0.008501620279 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22372756289 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 2.09D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02 0.997D+00 Coeff: 0.265D-02 0.997D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.83D-03 DE=-8.50D-03 OVMax= 2.37D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 9.91D-01 E= -8421.22352205907 Delta-E= 0.000205503813 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22372756289 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 3.98D-01 WtEn= 6.02D-01 Coeff-Com: -0.180D-02 0.729D+00 0.273D+00 Coeff-En: 0.000D+00 0.823D+00 0.177D+00 Coeff: -0.714D-03 0.786D+00 0.215D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=4.91D-03 DE= 2.06D-04 OVMax= 2.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 1.00D+00 2.07D-01 E= -8421.22374812078 Delta-E= -0.000226061708 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22374812078 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.453D+00 0.161D+00 0.387D+00 Coeff: -0.195D-02 0.453D+00 0.161D+00 0.387D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.07D-03 DE=-2.26D-04 OVMax= 5.42D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 1.00D+00 3.00D-01 4.78D-01 E= -8421.22375994422 Delta-E= -0.000011823435 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22375994422 IErMin= 5 ErrMin= 5.67D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 5.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.236D+00 0.840D-01 0.303D+00 0.378D+00 Coeff: -0.112D-02 0.236D+00 0.840D-01 0.303D+00 0.378D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=4.31D-04 DE=-1.18D-05 OVMax= 2.09D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22544598458 Delta-E= -0.001686040363 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22544598458 IErMin= 1 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=4.31D-04 DE=-1.69D-03 OVMax= 2.94D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -8421.22545114081 Delta-E= -0.000005156231 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22545114081 IErMin= 1 ErrMin= 3.04D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D+00 0.658D+00 Coeff: 0.342D+00 0.658D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=1.81D-03 DE=-5.16D-06 OVMax= 8.92D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.16D-06 CP: 1.00D+00 9.97D-01 E= -8421.22542532933 Delta-E= 0.000025811481 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22545114081 IErMin= 1 ErrMin= 3.04D-05 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01 Coeff-Com: 0.319D-01 0.668D+00 0.300D+00 Coeff-En: 0.000D+00 0.744D+00 0.256D+00 Coeff: 0.144D-01 0.709D+00 0.276D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.59D-03 DE= 2.58D-05 OVMax= 7.74D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.03D+00 2.64D-01 E= -8421.22545567072 Delta-E= -0.000030341391 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22545567072 IErMin= 4 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.506D+00 0.205D+00 0.293D+00 Coeff: -0.412D-02 0.506D+00 0.205D+00 0.293D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.65D-04 DE=-3.03D-05 OVMax= 1.37D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 1.03D+00 3.33D-01 5.90D-01 E= -8421.22545756378 Delta-E= -0.000001893059 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22545756378 IErMin= 5 ErrMin= 6.10D-06 ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 7.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-02 0.267D+00 0.104D+00 0.215D+00 0.420D+00 Coeff: -0.665D-02 0.267D+00 0.104D+00 0.215D+00 0.420D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=6.21D-05 DE=-1.89D-06 OVMax= 3.03D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.04D+00 3.12D-01 6.41D-01 7.96D-01 E= -8421.22545768786 Delta-E= -0.000000124077 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22545768786 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.647D-01 0.243D-01 0.748D-01 0.255D+00 0.584D+00 Coeff: -0.298D-02 0.647D-01 0.243D-01 0.748D-01 0.255D+00 0.584D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.59D-05 DE=-1.24D-07 OVMax= 3.93D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.84D-08 CP: 1.00D+00 1.04D+00 3.11D-01 6.54D-01 8.37D-01 CP: 1.01D+00 E= -8421.22545769429 Delta-E= -0.000000006439 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22545769429 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.458D-02 0.164D-02 0.185D-01 0.116D+00 0.409D+00 Coeff-Com: 0.451D+00 Coeff: -0.108D-02 0.458D-02 0.164D-02 0.185D-01 0.116D+00 0.409D+00 Coeff: 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.09D-08 MaxDP=1.48D-05 DE=-6.44D-09 OVMax= 3.62D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.99D-08 CP: 1.00D+00 1.04D+00 3.14D-01 6.59D-01 8.63D-01 CP: 1.03D+00 9.32D-01 E= -8421.22545769648 Delta-E= -0.000000002183 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22545769648 IErMin= 8 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-03-0.910D-02-0.356D-02-0.447D-03 0.390D-01 0.195D+00 Coeff-Com: 0.347D+00 0.433D+00 Coeff: -0.284D-03-0.910D-02-0.356D-02-0.447D-03 0.390D-01 0.195D+00 Coeff: 0.347D+00 0.433D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=8.36D-06 DE=-2.18D-09 OVMax= 7.95D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.04D+00 3.14D-01 6.62D-01 8.72D-01 CP: 1.06D+00 9.57D-01 7.64D-01 E= -8421.22545769786 Delta-E= -0.000000001382 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22545769786 IErMin= 9 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.791D-02-0.321D-02-0.409D-02 0.419D-02 0.573D-01 Coeff-Com: 0.159D+00 0.311D+00 0.483D+00 Coeff: 0.291D-04-0.791D-02-0.321D-02-0.409D-02 0.419D-02 0.573D-01 Coeff: 0.159D+00 0.311D+00 0.483D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.33D-06 DE=-1.38D-09 OVMax= 6.84D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.04D+00 3.14D-01 6.65D-01 8.75D-01 CP: 1.06D+00 9.75D-01 8.42D-01 8.33D-01 E= -8421.22545769830 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 6.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22545769830 IErMin=10 ErrMin= 6.83D-08 ErrMax= 6.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.346D-02-0.147D-02-0.255D-02-0.463D-02 0.997D-03 Coeff-Com: 0.427D-01 0.130D+00 0.332D+00 0.507D+00 Coeff: 0.661D-04-0.346D-02-0.147D-02-0.255D-02-0.463D-02 0.997D-03 Coeff: 0.427D-01 0.130D+00 0.332D+00 0.507D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=1.43D-06 DE=-4.37D-10 OVMax= 2.53D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.60D-09 CP: 1.00D+00 1.04D+00 3.14D-01 6.65D-01 8.77D-01 CP: 1.07D+00 9.79D-01 8.57D-01 9.42D-01 8.51D-01 E= -8421.22545769770 Delta-E= 0.000000000597 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22545769830 IErMin=11 ErrMin= 3.85D-08 ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 6.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-04-0.976D-03-0.443D-03-0.105D-02-0.434D-02-0.117D-01 Coeff-Com: -0.329D-02 0.272D-01 0.139D+00 0.387D+00 0.469D+00 Coeff: 0.491D-04-0.976D-03-0.443D-03-0.105D-02-0.434D-02-0.117D-01 Coeff: -0.329D-02 0.272D-01 0.139D+00 0.387D+00 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=5.41D-07 DE= 5.97D-10 OVMax= 1.61D-06 SCF Done: E(UB97D) = -8421.22545770 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403788886306D+03 PE=-4.201746954836D+04 EE= 1.418729693251D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 07:26:06 2017, MaxMem= 2147483648 cpu: 8121.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 07:26:08 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 07:26:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 07:28:05 2017, MaxMem= 2147483648 cpu: 934.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.59799792D-02 1.41040629D-01 1.44574849D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000286444 0.000591395 -0.001742276 2 33 -0.000292098 -0.000159852 0.001147013 3 32 -0.001454925 0.000288757 -0.000204813 4 6 0.000200590 0.000860319 0.000711495 5 6 0.000158764 -0.000455841 -0.000363811 6 6 0.000109699 -0.000010966 0.000117946 7 1 0.000079841 0.000053062 -0.000010750 8 6 0.000091562 0.000042371 0.000125501 9 1 0.000023434 -0.000080366 -0.000046413 10 6 0.000035359 -0.000216464 0.000223846 11 1 -0.000050455 -0.000060953 0.000070669 12 6 -0.000541469 -0.000072076 0.000294094 13 6 0.000419674 -0.000156916 0.000039832 14 1 0.000297635 -0.000454817 0.000178657 15 6 -0.000187425 -0.000186500 -0.000036248 16 1 -0.000086395 0.000082183 -0.000021506 17 1 0.000018882 -0.000098946 0.000011888 18 1 -0.000006206 -0.000053927 0.000007451 19 6 0.000215694 0.000011937 -0.000018872 20 1 0.000079372 0.000208635 -0.000078827 21 1 -0.000018790 -0.000036119 -0.000033129 22 1 -0.000002608 0.000027129 -0.000044138 23 6 -0.000371134 -0.000125951 -0.000312903 24 1 -0.000156362 -0.000038960 -0.000597152 25 6 0.000527948 0.000020057 0.000328730 26 1 -0.000015540 0.000113652 0.000017764 27 1 0.000054257 0.000043655 -0.000083290 28 1 0.000539859 -0.000388180 -0.000646400 29 6 0.000092011 0.000226304 -0.000122432 30 1 -0.000028536 -0.000010113 0.000021365 31 1 0.000063394 0.000001498 0.000057687 32 1 -0.000035833 0.000028280 -0.000085544 33 6 -0.001309361 0.000152995 0.000126536 34 6 -0.000441185 -0.000394982 0.000314003 35 6 -0.000372700 0.000401545 -0.000010276 36 1 -0.000107457 0.000149614 -0.000186142 37 6 -0.000242044 -0.000381650 0.000307066 38 1 0.000030762 0.000006343 0.000009535 39 6 0.000394202 0.000037323 0.000188931 40 1 -0.000043798 0.000038220 0.000030098 41 6 0.000010482 -0.000167709 0.000541369 42 6 0.000155274 -0.000682772 0.000073129 43 1 0.000409977 0.000974805 0.000468179 44 6 -0.000279659 -0.000077261 0.000193739 45 1 0.000343066 -0.000351080 0.000163135 46 1 -0.000115971 0.000135676 -0.000016778 47 1 0.000443339 0.000031985 -0.000649566 48 6 -0.000361065 0.000545497 0.000104188 49 1 -0.000091569 0.000048326 -0.000202437 50 1 0.000001181 -0.000126168 -0.000027671 51 1 0.000063656 0.000270879 -0.000191707 52 6 -0.000004016 -0.000678715 0.000369334 53 1 0.000091724 -0.000187829 0.000121835 54 6 0.000076626 0.000191667 0.000187702 55 1 -0.000057622 -0.000039997 0.000033412 56 1 -0.000002842 -0.000016399 -0.000055430 57 1 0.000210056 -0.000025156 -0.000320008 58 6 0.000067410 0.000341229 0.000044603 59 1 0.000419721 -0.000264779 0.000291275 60 1 -0.000001624 0.000002841 0.000053676 61 1 0.000042821 -0.000037175 -0.000102899 62 6 -0.000228253 0.000114296 0.000813353 63 6 -0.000377868 -0.000646102 0.000099742 64 6 -0.000192511 0.000191603 -0.000248654 65 1 0.000004039 0.000002212 -0.000039067 66 6 0.000079066 0.000051182 0.000139800 67 1 0.000011056 -0.000040628 0.000008231 68 6 -0.000033013 -0.000093995 -0.000005960 69 1 -0.000041522 -0.000047672 0.000108436 70 6 0.000283679 -0.000036023 -0.000087591 71 6 0.000091884 0.000192536 -0.000091509 72 1 0.000016962 -0.000340052 0.000132900 73 6 -0.000009998 0.000175653 -0.000260682 74 1 0.000075334 -0.000115745 -0.000059385 75 1 0.000004089 0.000092196 0.000044208 76 1 0.000034867 0.000160011 0.000044095 77 6 0.000362593 -0.000203856 0.000346023 78 1 0.000184696 0.000261772 0.000146129 79 1 -0.000066404 -0.000180578 0.000095973 80 1 0.000145266 -0.000056349 -0.000109618 81 6 -0.000261004 -0.000020234 0.000024218 82 1 0.000801080 -0.000303387 0.000097934 83 6 0.000494141 -0.000050743 -0.000313839 84 6 0.000025414 -0.000167911 0.000253220 85 6 0.000137897 0.000094435 0.000071937 86 1 -0.000032820 0.000085182 -0.000108892 87 6 0.000206665 0.000130215 -0.000256346 88 1 0.000002949 -0.000009537 0.000095254 89 6 -0.000278748 -0.000364748 0.000315663 90 1 0.000198314 0.000047060 0.000182610 91 6 0.000185527 0.001328542 -0.000020096 92 6 0.000324902 -0.000121087 -0.000285892 93 1 0.000314046 -0.000034107 -0.000397184 94 6 -0.000106134 0.000042963 -0.000047626 95 1 -0.000130757 -0.000082963 0.000020413 96 1 -0.000068926 -0.000012310 -0.000036580 97 1 -0.000041411 0.000234884 -0.000068156 98 6 0.000166809 0.000095719 -0.000137379 99 1 0.000014520 0.000069801 -0.000104282 100 1 0.000015522 -0.000022746 -0.000023164 101 1 -0.000024573 0.000071452 0.000001778 102 6 0.000034376 -0.000101871 -0.000270538 103 1 0.000154025 -0.000105288 -0.000089227 104 6 -0.000309800 -0.000049315 0.000288779 105 1 -0.000034791 -0.000114470 0.000116050 106 1 0.000056820 0.000030230 0.000014058 107 1 -0.000100646 0.000083448 -0.000001546 108 6 -0.000088953 -0.000055766 -0.000275330 109 1 -0.000315348 0.000117792 0.000188851 110 1 -0.000012465 -0.000090773 0.000016282 111 1 0.000002152 0.000188404 -0.000440484 112 6 -0.000137642 -0.000126502 0.000234014 113 1 -0.000107411 -0.000103892 -0.000078473 114 1 -0.000311745 0.000031677 -0.000334072 115 1 -0.000022644 0.000270118 0.000051549 116 6 -0.000048546 -0.000224157 -0.000396856 117 1 0.000033775 0.000009446 0.000021870 118 1 -0.000047215 -0.000011162 0.000042654 119 1 0.000165542 -0.000128421 -0.000191856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742276 RMS 0.000282868 Leave Link 716 at Sat Oct 7 07:28:05 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550383 RMS 0.000493303 Search for a local minimum. Step number 32 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49330D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 29 31 32 DE= -2.46D-04 DEPred=-6.02D-04 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.15D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00192 0.00218 0.00227 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00233 Eigenvalues --- 0.00233 0.00238 0.00239 0.00241 0.00250 Eigenvalues --- 0.00256 0.00311 0.00389 0.00414 0.00438 Eigenvalues --- 0.00497 0.00528 0.00546 0.00743 0.01023 Eigenvalues --- 0.01078 0.01115 0.01170 0.01251 0.01259 Eigenvalues --- 0.01280 0.01344 0.01370 0.01549 0.01593 Eigenvalues --- 0.01752 0.01824 0.01893 0.01941 0.01983 Eigenvalues --- 0.02071 0.02105 0.02111 0.02116 0.02119 Eigenvalues --- 0.02124 0.02130 0.02136 0.02152 0.02159 Eigenvalues --- 0.02162 0.02165 0.02180 0.02193 0.02197 Eigenvalues --- 0.02199 0.02204 0.02424 0.02584 0.02706 Eigenvalues --- 0.03145 0.03588 0.03628 0.03657 0.03662 Eigenvalues --- 0.03721 0.03749 0.03879 0.04034 0.04125 Eigenvalues --- 0.04705 0.04788 0.04826 0.04844 0.04866 Eigenvalues --- 0.04897 0.04927 0.04947 0.04989 0.05281 Eigenvalues --- 0.05319 0.05336 0.05392 0.05393 0.05421 Eigenvalues --- 0.05421 0.05432 0.05441 0.05451 0.05454 Eigenvalues --- 0.05457 0.05458 0.05463 0.05467 0.05470 Eigenvalues --- 0.05479 0.05488 0.05503 0.05528 0.05537 Eigenvalues --- 0.05544 0.05548 0.05558 0.05563 0.05564 Eigenvalues --- 0.05571 0.05578 0.05580 0.05581 0.05584 Eigenvalues --- 0.05586 0.05591 0.05596 0.05600 0.05632 Eigenvalues --- 0.05674 0.05747 0.05847 0.05856 0.06556 Eigenvalues --- 0.07154 0.07835 0.08438 0.10602 0.10804 Eigenvalues --- 0.11945 0.13297 0.13874 0.14433 0.14644 Eigenvalues --- 0.15100 0.15648 0.15698 0.15841 0.15914 Eigenvalues --- 0.15954 0.15979 0.15991 0.15994 0.15994 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16011 0.16011 0.16014 0.16025 Eigenvalues --- 0.16031 0.16034 0.16044 0.16061 0.16069 Eigenvalues --- 0.16088 0.16144 0.16147 0.16177 0.16370 Eigenvalues --- 0.16460 0.16603 0.16813 0.17098 0.17198 Eigenvalues --- 0.17319 0.17449 0.17889 0.18059 0.18219 Eigenvalues --- 0.18397 0.18488 0.18628 0.18936 0.19084 Eigenvalues --- 0.19395 0.19715 0.21650 0.21993 0.22133 Eigenvalues --- 0.22137 0.22170 0.23338 0.23477 0.23482 Eigenvalues --- 0.23595 0.24359 0.24404 0.24624 0.24853 Eigenvalues --- 0.24890 0.24933 0.25062 0.25328 0.25639 Eigenvalues --- 0.26576 0.28035 0.28115 0.28133 0.28226 Eigenvalues --- 0.28265 0.28309 0.28324 0.28342 0.28359 Eigenvalues --- 0.28408 0.28417 0.28450 0.28523 0.28547 Eigenvalues --- 0.28590 0.28730 0.28901 0.29260 0.29427 Eigenvalues --- 0.29455 0.29697 0.29882 0.30169 0.30328 Eigenvalues --- 0.31180 0.32357 0.33351 0.33756 0.33759 Eigenvalues --- 0.33780 0.33780 0.33788 0.33790 0.33793 Eigenvalues --- 0.33801 0.33809 0.33811 0.33813 0.33816 Eigenvalues --- 0.33818 0.33825 0.33840 0.33846 0.33851 Eigenvalues --- 0.33859 0.33871 0.33875 0.33884 0.33890 Eigenvalues --- 0.33891 0.33895 0.33898 0.33913 0.33920 Eigenvalues --- 0.33926 0.33928 0.33930 0.33937 0.33950 Eigenvalues --- 0.33961 0.33965 0.33984 0.34016 0.34029 Eigenvalues --- 0.34044 0.34049 0.34086 0.34099 0.34133 Eigenvalues --- 0.34158 0.34185 0.34255 0.34278 0.34298 Eigenvalues --- 0.34339 0.34385 0.34427 0.34549 0.34636 Eigenvalues --- 0.34807 0.34889 0.34902 0.34915 0.34919 Eigenvalues --- 0.34921 0.34922 0.34941 0.34999 0.35006 Eigenvalues --- 0.35031 0.35077 0.35136 0.35181 0.35247 Eigenvalues --- 0.36330 0.37518 0.38060 0.38592 0.39504 Eigenvalues --- 0.40081 0.40609 0.42562 0.42890 0.43059 Eigenvalues --- 0.43237 0.44101 0.45153 0.45159 0.45228 Eigenvalues --- 0.45297 0.45502 0.45535 0.45561 0.45887 Eigenvalues --- 0.46594 0.46649 0.46795 0.46997 0.49823 Eigenvalues --- 0.57116 0.62268 0.72356 0.81065 1.19764 Eigenvalues --- 2.35656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-2.73934030D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1219359474D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68948 0.31052 Iteration 1 RMS(Cart)= 0.07376208 RMS(Int)= 0.00106092 Iteration 2 RMS(Cart)= 0.00209735 RMS(Int)= 0.00001205 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 ITry= 1 IFail=0 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80400 -0.00047 0.00014 0.00286 0.00300 4.80700 R2 3.79261 -0.00148 -0.00138 -0.00289 -0.00426 3.78835 R3 3.79848 -0.00032 -0.00161 0.00540 0.00378 3.80226 R4 4.70917 0.00093 -0.00251 0.01800 0.01549 4.72466 R5 3.79347 0.00090 -0.00047 0.00150 0.00103 3.79450 R6 3.78454 0.00169 -0.00050 0.01035 0.00984 3.79438 R7 2.68092 -0.00140 -0.00014 -0.00162 -0.00177 2.67916 R8 2.68250 -0.00086 -0.00005 -0.00258 -0.00264 2.67987 R9 2.65102 -0.00012 0.00020 -0.00100 -0.00081 2.65021 R10 2.88337 0.00013 0.00000 0.00054 0.00054 2.88391 R11 2.05647 0.00003 -0.00007 0.00017 0.00010 2.05657 R12 2.63143 0.00064 0.00001 0.00144 0.00146 2.63289 R13 2.05780 -0.00002 0.00001 -0.00005 -0.00004 2.05776 R14 2.62935 0.00046 0.00010 -0.00022 -0.00011 2.62923 R15 2.05693 0.00010 0.00016 -0.00005 0.00011 2.05705 R16 2.65070 -0.00034 -0.00036 0.00153 0.00116 2.65186 R17 2.88931 -0.00090 -0.00067 0.00167 0.00099 2.89031 R18 2.07101 0.00041 0.00008 0.00020 0.00028 2.07129 R19 2.91455 -0.00019 -0.00009 0.00048 0.00039 2.91494 R20 2.91321 0.00018 -0.00010 0.00025 0.00015 2.91336 R21 2.07466 0.00010 -0.00007 0.00019 0.00013 2.07479 R22 2.07558 -0.00004 0.00000 -0.00016 -0.00016 2.07542 R23 2.07390 0.00000 -0.00006 0.00011 0.00005 2.07395 R24 2.07328 -0.00017 0.00029 -0.00097 -0.00069 2.07260 R25 2.07605 -0.00002 0.00002 -0.00027 -0.00025 2.07580 R26 2.07646 0.00003 0.00011 -0.00032 -0.00022 2.07624 R27 2.06548 -0.00027 -0.00061 0.00329 0.00268 2.06816 R28 2.90871 -0.00012 -0.00027 0.00083 0.00056 2.90928 R29 2.91551 -0.00006 0.00043 -0.00165 -0.00122 2.91429 R30 2.07582 0.00002 0.00013 -0.00020 -0.00008 2.07574 R31 2.07572 -0.00008 -0.00002 0.00013 0.00011 2.07583 R32 2.06774 0.00091 0.00055 -0.00173 -0.00118 2.06656 R33 2.07458 -0.00001 -0.00007 0.00022 0.00015 2.07473 R34 2.07658 0.00005 0.00005 -0.00041 -0.00035 2.07622 R35 2.07526 0.00005 0.00007 -0.00039 -0.00032 2.07494 R36 2.68143 -0.00077 0.00032 -0.00192 -0.00159 2.67985 R37 2.68062 0.00174 0.00072 -0.00044 0.00031 2.68093 R38 2.65114 -0.00046 0.00010 -0.00124 -0.00114 2.65000 R39 2.88127 0.00031 0.00095 -0.00221 -0.00126 2.88001 R40 2.05742 0.00014 -0.00011 0.00032 0.00022 2.05764 R41 2.63102 0.00056 0.00038 -0.00011 0.00026 2.63127 R42 2.05777 -0.00001 0.00001 -0.00003 -0.00002 2.05774 R43 2.63052 0.00048 0.00016 -0.00015 0.00000 2.63052 R44 2.05651 -0.00002 0.00002 0.00008 0.00010 2.05661 R45 2.64815 0.00018 -0.00007 0.00070 0.00063 2.64878 R46 2.88868 0.00066 -0.00014 0.00216 0.00202 2.89071 R47 2.05705 0.00109 0.00042 0.00056 0.00098 2.05803 R48 2.91004 -0.00027 0.00011 -0.00076 -0.00066 2.90939 R49 2.91345 -0.00009 -0.00037 0.00085 0.00048 2.91393 R50 2.07597 0.00023 -0.00014 0.00072 0.00058 2.07655 R51 2.07514 0.00013 -0.00004 0.00033 0.00029 2.07544 R52 2.07034 -0.00076 0.00001 -0.00161 -0.00160 2.06873 R53 2.07275 -0.00012 -0.00035 0.00081 0.00046 2.07321 R54 2.07707 -0.00005 0.00001 -0.00011 -0.00010 2.07697 R55 2.07605 -0.00021 0.00014 -0.00092 -0.00079 2.07526 R56 2.07556 -0.00018 -0.00021 0.00055 0.00034 2.07590 R57 2.91253 0.00014 -0.00047 0.00151 0.00104 2.91357 R58 2.91387 -0.00008 -0.00037 0.00133 0.00096 2.91484 R59 2.07513 0.00005 0.00013 -0.00049 -0.00036 2.07477 R60 2.07568 -0.00005 -0.00006 0.00020 0.00014 2.07582 R61 2.07053 0.00037 -0.00029 0.00060 0.00031 2.07084 R62 2.07347 -0.00052 -0.00001 -0.00093 -0.00094 2.07253 R63 2.07655 0.00004 -0.00002 0.00022 0.00020 2.07675 R64 2.07630 0.00001 0.00010 -0.00050 -0.00040 2.07591 R65 2.67507 0.00051 -0.00063 0.00246 0.00182 2.67689 R66 2.68590 0.00022 -0.00012 0.00035 0.00022 2.68612 R67 2.65214 -0.00012 0.00014 -0.00048 -0.00035 2.65179 R68 2.88460 -0.00084 0.00005 0.00008 0.00013 2.88473 R69 2.05679 0.00002 -0.00008 0.00025 0.00017 2.05696 R70 2.62924 -0.00018 0.00003 -0.00006 -0.00004 2.62921 R71 2.05773 0.00003 0.00001 -0.00001 0.00000 2.05773 R72 2.63160 -0.00037 -0.00003 -0.00018 -0.00020 2.63140 R73 2.05713 0.00001 -0.00007 0.00016 0.00010 2.05723 R74 2.64896 -0.00005 0.00021 -0.00078 -0.00057 2.64840 R75 2.89011 -0.00079 0.00043 -0.00223 -0.00180 2.88831 R76 2.06975 -0.00014 0.00041 -0.00146 -0.00105 2.06870 R77 2.91477 -0.00036 0.00029 -0.00095 -0.00067 2.91410 R78 2.91378 -0.00051 -0.00047 0.00129 0.00082 2.91461 R79 2.07552 0.00015 -0.00008 0.00026 0.00018 2.07570 R80 2.07189 -0.00004 0.00003 0.00032 0.00036 2.07225 R81 2.07144 0.00001 -0.00013 0.00032 0.00019 2.07162 R82 2.07208 0.00024 0.00016 -0.00011 0.00005 2.07213 R83 2.07229 0.00008 -0.00029 0.00074 0.00046 2.07275 R84 2.07517 0.00019 0.00003 0.00009 0.00012 2.07530 R85 2.06625 -0.00082 -0.00010 -0.00089 -0.00099 2.06526 R86 2.90948 -0.00033 0.00014 -0.00052 -0.00039 2.90910 R87 2.91765 -0.00025 0.00037 -0.00136 -0.00099 2.91666 R88 2.67267 0.00140 0.00063 -0.00055 0.00008 2.67275 R89 2.67742 0.00065 -0.00013 0.00321 0.00307 2.68049 R90 2.65150 0.00051 -0.00035 0.00135 0.00100 2.65250 R91 2.87959 0.00066 -0.00013 0.00140 0.00127 2.88085 R92 2.05731 0.00009 0.00005 -0.00005 -0.00001 2.05730 R93 2.62938 -0.00003 0.00034 -0.00127 -0.00093 2.62845 R94 2.05812 -0.00002 0.00000 0.00000 0.00000 2.05813 R95 2.63424 -0.00008 -0.00020 0.00153 0.00132 2.63556 R96 2.05478 0.00016 -0.00002 -0.00046 -0.00049 2.05430 R97 2.64837 -0.00047 0.00036 -0.00212 -0.00176 2.64661 R98 2.88437 -0.00008 0.00027 -0.00035 -0.00008 2.88429 R99 2.06042 -0.00025 -0.00002 -0.00014 -0.00016 2.06026 R100 2.91049 -0.00034 -0.00017 0.00021 0.00005 2.91053 R101 2.91211 0.00021 0.00006 -0.00012 -0.00006 2.91206 R102 2.07642 -0.00015 0.00010 -0.00037 -0.00027 2.07615 R103 2.07555 0.00004 -0.00005 0.00027 0.00022 2.07576 R104 2.07079 -0.00018 0.00012 -0.00122 -0.00110 2.06969 R105 2.07713 -0.00002 0.00014 -0.00059 -0.00045 2.07668 R106 2.07649 0.00003 -0.00002 0.00006 0.00004 2.07653 R107 2.07514 0.00004 0.00004 -0.00020 -0.00016 2.07498 R108 2.07805 0.00008 -0.00045 0.00206 0.00161 2.07967 R109 2.91640 0.00030 -0.00074 0.00353 0.00280 2.91920 R110 2.90840 -0.00051 0.00013 -0.00221 -0.00207 2.90633 R111 2.07715 -0.00014 0.00002 -0.00024 -0.00022 2.07693 R112 2.07699 -0.00002 0.00003 -0.00002 0.00000 2.07700 R113 2.07595 0.00000 0.00009 -0.00024 -0.00014 2.07581 R114 2.07545 -0.00032 0.00019 -0.00012 0.00007 2.07552 R115 2.07460 0.00004 0.00003 -0.00020 -0.00016 2.07444 R116 2.07507 0.00021 -0.00012 0.00068 0.00056 2.07563 R117 2.07598 -0.00014 0.00006 -0.00016 -0.00010 2.07588 R118 2.06874 0.00037 0.00022 -0.00013 0.00010 2.06883 R119 2.07636 -0.00015 -0.00013 0.00024 0.00010 2.07646 R120 2.07462 -0.00003 -0.00001 0.00001 0.00000 2.07462 R121 2.07650 0.00002 0.00003 -0.00012 -0.00009 2.07641 R122 2.07477 0.00022 -0.00006 0.00047 0.00041 2.07518 A1 2.01065 -0.00122 -0.00162 -0.00224 -0.00384 2.00681 A2 1.59692 0.00204 -0.00123 0.00059 -0.00061 1.59631 A3 1.76070 -0.00249 -0.00366 0.00549 0.00183 1.76253 A4 2.06536 0.00080 0.00107 -0.00381 -0.00272 2.06263 A5 1.67715 -0.00061 0.00100 -0.01025 -0.00924 1.66791 A6 1.71930 0.00085 0.00016 0.00750 0.00766 1.72696 A7 1.64113 -0.00082 0.00073 -0.00109 -0.00036 1.64077 A8 2.14732 -0.00090 -0.00063 0.00200 0.00141 2.14873 A9 2.04372 -0.00018 0.00079 -0.00468 -0.00385 2.03987 A10 2.08992 0.00113 0.00029 0.00230 0.00262 2.09254 A11 2.07387 -0.00042 -0.00020 -0.00070 -0.00090 2.07297 A12 2.16029 -0.00114 -0.00049 -0.00324 -0.00372 2.15657 A13 2.04895 0.00156 0.00052 0.00417 0.00469 2.05364 A14 2.07701 0.00002 0.00016 -0.00052 -0.00036 2.07666 A15 2.12043 -0.00023 0.00007 -0.00030 -0.00023 2.12020 A16 2.08565 0.00021 -0.00020 0.00075 0.00056 2.08621 A17 2.10032 -0.00009 -0.00002 -0.00055 -0.00056 2.09976 A18 2.08041 0.00024 0.00012 0.00046 0.00059 2.08099 A19 2.10197 -0.00014 -0.00004 0.00005 0.00001 2.10198 A20 2.09007 0.00037 0.00036 0.00121 0.00157 2.09164 A21 2.11977 -0.00065 -0.00014 -0.00102 -0.00116 2.11861 A22 2.07331 0.00028 -0.00021 -0.00019 -0.00040 2.07291 A23 2.07530 -0.00001 0.00018 -0.00055 -0.00038 2.07492 A24 2.16616 -0.00166 0.00025 -0.00046 -0.00022 2.16594 A25 2.04010 0.00169 -0.00019 0.00141 0.00122 2.04132 A26 1.89815 -0.00020 -0.00009 -0.00190 -0.00199 1.89616 A27 1.96498 -0.00042 0.00091 -0.00287 -0.00197 1.96301 A28 1.93911 0.00067 -0.00094 0.00449 0.00356 1.94267 A29 1.84647 0.00033 0.00002 0.00169 0.00171 1.84819 A30 1.87950 -0.00018 -0.00001 -0.00094 -0.00095 1.87855 A31 1.93103 -0.00021 0.00011 -0.00061 -0.00049 1.93054 A32 1.94696 0.00013 0.00030 -0.00102 -0.00072 1.94624 A33 1.91261 -0.00013 -0.00029 0.00024 -0.00005 1.91256 A34 1.93688 -0.00008 -0.00018 0.00070 0.00052 1.93739 A35 1.88148 0.00002 -0.00009 0.00092 0.00083 1.88232 A36 1.88821 -0.00002 0.00007 -0.00025 -0.00018 1.88803 A37 1.89614 0.00008 0.00019 -0.00058 -0.00039 1.89575 A38 1.94341 0.00016 -0.00020 0.00082 0.00062 1.94404 A39 1.92735 0.00001 -0.00007 -0.00042 -0.00048 1.92687 A40 1.92257 0.00002 0.00010 -0.00012 -0.00002 1.92255 A41 1.88909 -0.00012 0.00022 -0.00070 -0.00048 1.88862 A42 1.88565 -0.00004 -0.00027 0.00127 0.00100 1.88665 A43 1.89442 -0.00004 0.00023 -0.00088 -0.00066 1.89376 A44 1.90181 -0.00012 0.00081 -0.00691 -0.00608 1.89574 A45 1.96662 0.00004 -0.00056 -0.00475 -0.00531 1.96130 A46 1.92693 -0.00031 -0.00007 0.00732 0.00726 1.93419 A47 1.86774 -0.00052 -0.00248 0.01101 0.00852 1.87626 A48 1.85789 0.00022 0.00145 -0.00561 -0.00416 1.85373 A49 1.93830 0.00068 0.00090 -0.00123 -0.00033 1.93796 A50 1.93649 -0.00014 0.00123 -0.01001 -0.00878 1.92771 A51 1.91841 -0.00001 -0.00067 0.00510 0.00442 1.92283 A52 1.93326 0.00001 -0.00059 0.00192 0.00132 1.93458 A53 1.88526 0.00008 0.00017 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3.03586 0.00001 -0.00108 -0.00626 -0.00734 3.02852 D212 0.94853 0.00001 -0.00128 -0.00539 -0.00666 0.94187 D213 0.93539 0.00007 -0.00119 -0.00533 -0.00652 0.92887 D214 -1.15996 0.00001 -0.00138 -0.00521 -0.00659 -1.16655 D215 3.03590 0.00001 -0.00158 -0.00434 -0.00592 3.02998 D216 2.95605 0.00001 -0.00061 -0.00731 -0.00792 2.94813 D217 0.86070 -0.00004 -0.00081 -0.00718 -0.00799 0.85271 D218 -1.22663 -0.00004 -0.00100 -0.00632 -0.00732 -1.23395 D219 3.13364 0.00009 -0.00254 0.00264 0.00010 3.13374 D220 1.03717 0.00022 -0.00274 0.00476 0.00202 1.03920 D221 -1.06839 0.00018 -0.00251 0.00386 0.00136 -1.06704 D222 1.04302 -0.00006 -0.00217 0.00392 0.00175 1.04477 D223 -1.05344 0.00008 -0.00236 0.00604 0.00367 -1.04977 D224 3.12417 0.00004 -0.00213 0.00514 0.00301 3.12718 D225 -0.97549 -0.00034 -0.00163 0.00108 -0.00055 -0.97604 D226 -3.07196 -0.00021 -0.00183 0.00320 0.00137 -3.07058 D227 1.10566 -0.00025 -0.00160 0.00230 0.00071 1.10637 D228 -0.97946 0.00006 0.00047 -0.00519 -0.00472 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0.01287 0.01002 -0.01146 D247 -0.04483 0.00002 -0.00145 0.00033 -0.00111 -0.04595 D248 3.09006 -0.00001 -0.00380 0.00993 0.00614 3.09620 D249 -0.01729 -0.00005 0.00326 -0.03715 -0.03390 -0.05119 D250 -2.07061 -0.00013 0.00266 -0.03859 -0.03593 -2.10654 D251 2.02132 0.00019 0.00392 -0.03967 -0.03575 1.98557 D252 -3.12709 -0.00006 0.00427 -0.03401 -0.02974 3.12636 D253 1.10278 -0.00013 0.00367 -0.03544 -0.03177 1.07101 D254 -1.08848 0.00019 0.00494 -0.03653 -0.03159 -1.12007 D255 -3.13921 -0.00003 0.00258 -0.01172 -0.00915 3.13483 D256 -0.00427 -0.00009 0.00138 -0.00987 -0.00849 -0.01277 D257 -0.00436 -0.00006 0.00021 -0.00204 -0.00183 -0.00620 D258 3.13057 -0.00012 -0.00100 -0.00019 -0.00118 3.12939 D259 -3.12528 0.00002 0.00183 -0.00540 -0.00359 -3.12887 D260 0.02099 0.00009 0.00161 -0.00582 -0.00422 0.01678 D261 0.00965 -0.00004 0.00063 -0.00355 -0.00293 0.00672 D262 -3.12726 0.00003 0.00041 -0.00396 -0.00356 -3.13082 D263 -0.01119 0.00007 -0.00297 0.01773 0.01477 0.00358 D264 -3.10126 0.00017 0.00103 0.00551 0.00651 -3.09475 D265 3.13510 0.00014 -0.00319 0.01732 0.01415 -3.13394 D266 0.04502 0.00023 0.00082 0.00511 0.00589 0.05091 D267 0.51868 0.00029 0.00006 0.06160 0.06166 0.58034 D268 -1.50335 0.00009 0.00149 0.05985 0.06135 -1.44200 D269 2.58408 0.00057 -0.00106 0.06666 0.06560 2.64967 D270 -2.67608 0.00024 -0.00409 0.07457 0.07047 -2.60561 D271 1.58507 0.00004 -0.00266 0.07282 0.07016 1.65523 D272 -0.61069 0.00052 -0.00522 0.07963 0.07441 -0.53628 D273 -1.04638 0.00009 -0.00077 0.00063 -0.00014 -1.04652 D274 -3.13423 0.00011 -0.00082 0.00128 0.00046 -3.13377 D275 1.06055 0.00004 -0.00103 0.00116 0.00013 1.06067 D276 -3.11746 -0.00012 -0.00176 0.00014 -0.00162 -3.11908 D277 1.07788 -0.00010 -0.00181 0.00079 -0.00103 1.07686 D278 -1.01053 -0.00017 -0.00202 0.00066 -0.00136 -1.01189 D279 1.13782 -0.00006 -0.00211 0.00331 0.00120 1.13902 D280 -0.95003 -0.00004 -0.00216 0.00396 0.00180 -0.94823 D281 -3.03844 -0.00011 -0.00237 0.00384 0.00146 -3.03697 D282 -0.98965 -0.00012 0.00009 -0.00556 -0.00547 -0.99512 D283 -3.08144 -0.00015 -0.00013 -0.00435 -0.00448 -3.08592 D284 1.10854 -0.00014 -0.00004 -0.00417 -0.00421 1.10433 D285 1.06838 0.00016 0.00129 -0.00765 -0.00636 1.06202 D286 -1.02341 0.00012 0.00107 -0.00644 -0.00537 -1.02879 D287 -3.11662 0.00014 0.00116 -0.00626 -0.00510 -3.12172 D288 3.09738 -0.00001 0.00178 -0.00950 -0.00772 3.08966 D289 1.00559 -0.00004 0.00156 -0.00830 -0.00673 0.99886 D290 -1.08762 -0.00002 0.00165 -0.00811 -0.00646 -1.09408 D291 -1.09839 0.00005 0.00394 -0.02745 -0.02351 -1.12190 D292 3.08671 0.00015 0.00339 -0.02513 -0.02173 3.06498 D293 0.98733 0.00011 0.00367 -0.02604 -0.02236 0.96496 D294 -3.13034 -0.00008 0.00419 -0.02567 -0.02147 3.13137 D295 1.05477 0.00002 0.00364 -0.02334 -0.01970 1.03507 D296 -1.04462 -0.00001 0.00392 -0.02425 -0.02033 -1.06495 D297 1.12710 -0.00018 0.00518 -0.02574 -0.02056 1.10654 D298 -0.97097 -0.00008 0.00463 -0.02342 -0.01879 -0.98976 D299 -3.07036 -0.00012 0.00491 -0.02433 -0.01942 -3.08978 D300 -0.89215 0.00011 0.00296 -0.00168 0.00127 -0.89088 D301 -2.98678 0.00005 0.00317 -0.00254 0.00063 -2.98615 D302 1.22015 0.00005 0.00279 0.00066 0.00345 1.22360 D303 1.18573 0.00003 0.00269 0.00012 0.00281 1.18854 D304 -0.90890 -0.00003 0.00291 -0.00074 0.00217 -0.90673 D305 -2.98515 -0.00003 0.00253 0.00246 0.00499 -2.98016 D306 -3.06770 -0.00018 0.00149 0.00019 0.00168 -3.06602 D307 1.12085 -0.00024 0.00170 -0.00066 0.00104 1.12190 D308 -0.95540 -0.00024 0.00133 0.00254 0.00387 -0.95153 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.417164 0.001800 NO RMS Displacement 0.073995 0.001200 NO Predicted change in Energy=-4.877904D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 07:28:06 2017, MaxMem= 2147483648 cpu: 9.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.32D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.908910 -0.466252 0.737174 2 33 0 -1.748535 -0.035198 0.517714 3 32 0 0.099349 -0.680970 -1.037669 4 6 0 3.673881 -1.282491 0.249853 5 6 0 3.796091 -2.422771 -0.583715 6 6 0 5.078966 -2.884555 -0.912042 7 1 0 5.177185 -3.740366 -1.577110 8 6 0 6.223508 -2.285261 -0.390450 9 1 0 7.210415 -2.659509 -0.658206 10 6 0 6.089391 -1.229354 0.505583 11 1 0 6.975061 -0.788046 0.959192 12 6 0 4.828492 -0.718537 0.849773 13 6 0 2.601896 -3.185904 -1.149848 14 1 0 1.693276 -2.840319 -0.643518 15 6 0 2.687360 -4.701587 -0.876409 16 1 0 3.520685 -5.162847 -1.422540 17 1 0 1.759153 -5.187858 -1.205284 18 1 0 2.827251 -4.900990 0.193706 19 6 0 2.427939 -2.915391 -2.657612 20 1 0 2.297105 -1.845320 -2.859452 21 1 0 1.547680 -3.447556 -3.043068 22 1 0 3.313337 -3.260908 -3.208819 23 6 0 4.792682 0.384272 1.908950 24 1 0 3.748404 0.646407 2.105249 25 6 0 5.512343 1.664340 1.446733 26 1 0 6.570797 1.456073 1.239702 27 1 0 5.461760 2.431588 2.231229 28 1 0 5.050688 2.064333 0.539656 29 6 0 5.368341 -0.121989 3.247093 30 1 0 4.828569 -1.013262 3.593021 31 1 0 5.280683 0.662672 4.011122 32 1 0 6.430439 -0.382232 3.147832 33 6 0 2.229707 1.459583 0.250679 34 6 0 2.873067 1.867319 -0.945519 35 6 0 3.118825 3.233269 -1.146215 36 1 0 3.623226 3.546180 -2.059056 37 6 0 2.740306 4.187913 -0.205907 38 1 0 2.956665 5.241739 -0.374327 39 6 0 2.047458 3.785508 0.932397 40 1 0 1.709467 4.532094 1.648492 41 6 0 1.756066 2.434508 1.166022 42 6 0 3.284346 0.915544 -2.062504 43 1 0 3.051524 -0.102392 -1.753226 44 6 0 4.796277 0.966011 -2.348560 45 1 0 5.095936 1.960997 -2.705915 46 1 0 5.051395 0.233346 -3.125943 47 1 0 5.373329 0.729059 -1.448956 48 6 0 2.466137 1.186056 -3.341202 49 1 0 1.394898 1.064139 -3.138214 50 1 0 2.754651 0.476567 -4.129472 51 1 0 2.637857 2.203811 -3.716288 52 6 0 0.927225 2.085086 2.403315 53 1 0 0.644442 1.025269 2.343588 54 6 0 -0.390630 2.883088 2.463168 55 1 0 -0.203112 3.955646 2.604177 56 1 0 -0.997978 2.533671 3.309150 57 1 0 -0.973859 2.752533 1.544654 58 6 0 1.740209 2.278210 3.699834 59 1 0 2.635614 1.644964 3.708976 60 1 0 1.128187 2.022169 4.575967 61 1 0 2.061161 3.324153 3.798541 62 6 0 -2.982570 1.447482 -0.039717 63 6 0 -2.624103 2.459042 -0.964307 64 6 0 -3.605008 3.374685 -1.374893 65 1 0 -3.337925 4.132895 -2.108792 66 6 0 -4.896510 3.338418 -0.858686 67 1 0 -5.644227 4.054686 -1.195718 68 6 0 -5.213190 2.398480 0.118669 69 1 0 -6.206933 2.395172 0.563188 70 6 0 -4.273136 1.455514 0.555979 71 6 0 -1.222629 2.645239 -1.540076 72 1 0 -0.535726 1.954110 -1.041192 73 6 0 -0.684431 4.064892 -1.270022 74 1 0 -1.245058 4.817351 -1.840998 75 1 0 0.370670 4.116870 -1.564234 76 1 0 -0.754952 4.317229 -0.205537 77 6 0 -1.181287 2.332226 -3.049756 78 1 0 -1.372346 1.270072 -3.243892 79 1 0 -0.196293 2.582929 -3.462086 80 1 0 -1.938196 2.922014 -3.583873 81 6 0 -4.698403 0.537502 1.701620 82 1 0 -3.851383 -0.092327 1.984960 83 6 0 -2.926182 -1.602054 0.082087 84 6 0 -3.554720 -1.729354 -1.178525 85 6 0 -4.412930 -2.818977 -1.393944 86 1 0 -4.907968 -2.915185 -2.358775 87 6 0 -4.639891 -3.769055 -0.403751 88 1 0 -5.314429 -4.603946 -0.588480 89 6 0 -3.992825 -3.650932 0.826078 90 1 0 -4.165602 -4.403571 1.591219 91 6 0 -3.131249 -2.578789 1.090028 92 6 0 -3.324941 -0.776856 -2.346427 93 1 0 -2.653953 0.017020 -2.017542 94 6 0 -4.626606 -0.095936 -2.809242 95 1 0 -5.363855 -0.842193 -3.135734 96 1 0 -4.420061 0.574116 -3.654793 97 1 0 -5.062605 0.497368 -1.998420 98 6 0 -2.617288 -1.494980 -3.511841 99 1 0 -1.665699 -1.929092 -3.174685 100 1 0 -2.408664 -0.781564 -4.321156 101 1 0 -3.238672 -2.303504 -3.919079 102 6 0 -2.390713 -2.510604 2.422899 103 1 0 -2.247537 -1.448135 2.671468 104 6 0 -0.984742 -3.128927 2.257814 105 1 0 -1.070132 -4.198044 2.017730 106 1 0 -0.401549 -3.021981 3.183270 107 1 0 -0.435324 -2.637738 1.443253 108 6 0 -3.137686 -3.143477 3.609000 109 1 0 -4.164578 -2.760652 3.681361 110 1 0 -2.609366 -2.908714 4.542171 111 1 0 -3.183643 -4.237772 3.526303 112 6 0 -5.852087 -0.399667 1.300916 113 1 0 -6.122648 -1.047049 2.146147 114 1 0 -5.565226 -1.034782 0.456593 115 1 0 -6.740583 0.182002 1.018721 116 6 0 -5.061560 1.362880 2.954234 117 1 0 -4.224250 2.005848 3.255495 118 1 0 -5.306372 0.688414 3.786398 119 1 0 -5.933502 2.003537 2.766652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762412 0.0417583 0.0373043 Leave Link 202 at Sat Oct 7 07:28:07 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11012.5614242646 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3340305400 Hartrees. Nuclear repulsion after empirical dispersion term = 11012.2273937247 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 07:28:07 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.78D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.91D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8284298889 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1504 1505 1505 1520 1527 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 07:35:38 2017, MaxMem= 2147483648 cpu: 3589.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 07:35:39 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000298 -0.003384 -0.001900 Ang= 0.45 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26566046670 Leave Link 401 at Sat Oct 7 07:36:21 2017, MaxMem= 2147483648 cpu: 339.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20498002611 DIIS: error= 1.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20498002611 IErMin= 1 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 4.49D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.426 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-04 MaxDP=6.90D-03 OVMax= 1.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -8421.22333404265 Delta-E= -0.018354016538 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22333404265 IErMin= 2 ErrMin= 6.83D-05 ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 4.49D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02 0.998D+00 Coeff: 0.178D-02 0.998D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.79D-03 DE=-1.84D-02 OVMax= 2.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 9.91D-01 E= -8421.22302981177 Delta-E= 0.000304230874 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22333404265 IErMin= 2 ErrMin= 6.83D-05 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 2.38D-04 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: -0.242D-02 0.708D+00 0.294D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.966D-03 0.763D+00 0.238D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=4.64D-03 DE= 3.04D-04 OVMax= 2.33D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.80D-06 CP: 1.00D+00 9.99D-01 2.91D-01 E= -8421.22337520880 Delta-E= -0.000345397024 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22337520880 IErMin= 2 ErrMin= 6.83D-05 ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-05 BMatP= 2.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.445D+00 0.173D+00 0.385D+00 Coeff: -0.203D-02 0.445D+00 0.173D+00 0.385D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=2.27D-03 DE=-3.45D-04 OVMax= 1.16D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 1.00D+00 3.75D-01 2.11D-01 E= -8421.22338831661 Delta-E= -0.000013107809 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22338831661 IErMin= 5 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 8.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.214D+00 0.774D-01 0.351D+00 0.359D+00 Coeff: -0.107D-02 0.214D+00 0.774D-01 0.351D+00 0.359D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=1.19D-03 DE=-1.31D-05 OVMax= 5.39D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.00D+00 3.17D-01 4.89D-01 3.62D-01 E= -8421.22340216761 Delta-E= -0.000013851008 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22340216761 IErMin= 6 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 4.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03 0.858D-01 0.290D-01 0.196D+00 0.266D+00 0.423D+00 Coeff: -0.455D-03 0.858D-01 0.290D-01 0.196D+00 0.266D+00 0.423D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=1.62D-04 DE=-1.39D-05 OVMax= 6.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22544807925 Delta-E= -0.002045911635 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22544807925 IErMin= 1 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=1.62D-04 DE=-2.05D-03 OVMax= 1.93D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -8421.22545581318 Delta-E= -0.000007733928 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22545581318 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00 0.827D+00 Coeff: 0.173D+00 0.827D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=6.86D-04 DE=-7.73D-06 OVMax= 1.25D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 1.02D+00 E= -8421.22544634659 Delta-E= 0.000009466588 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22545581318 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02 0.700D+00 0.297D+00 Coeff: 0.278D-02 0.700D+00 0.297D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.72D-04 DE= 9.47D-06 OVMax= 1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.03D+00 4.20D-01 E= -8421.22545770805 Delta-E= -0.000011361466 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22545770805 IErMin= 4 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.419D+00 0.200D+00 0.386D+00 Coeff: -0.505D-02 0.419D+00 0.200D+00 0.386D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=1.93D-04 DE=-1.14D-05 OVMax= 9.48D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 1.04D+00 4.47D-01 6.95D-01 E= -8421.22545786888 Delta-E= -0.000000160824 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22545786888 IErMin= 5 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.229D+00 0.117D+00 0.330D+00 0.329D+00 Coeff: -0.494D-02 0.229D+00 0.117D+00 0.330D+00 0.329D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=1.43D-04 DE=-1.61D-07 OVMax= 7.19D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.04D+00 4.31D-01 8.27D-01 4.17D-01 E= -8421.22545794594 Delta-E= -0.000000077067 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22545794594 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.697D-01 0.425D-01 0.179D+00 0.325D+00 0.387D+00 Coeff: -0.297D-02 0.697D-01 0.425D-01 0.179D+00 0.325D+00 0.387D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=5.17D-05 DE=-7.71D-08 OVMax= 2.68D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 8.70D-08 CP: 1.00D+00 1.04D+00 4.41D-01 8.10D-01 6.63D-01 CP: 6.89D-01 E= -8421.22545797869 Delta-E= -0.000000032745 Rises=F Damp=F DIIS: error= 7.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22545797869 IErMin= 7 ErrMin= 7.82D-07 ErrMax= 7.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.168D-02 0.620D-02 0.615D-01 0.168D+00 0.272D+00 Coeff-Com: 0.491D+00 Coeff: -0.102D-02 0.168D-02 0.620D-02 0.615D-01 0.168D+00 0.272D+00 Coeff: 0.491D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=1.86D-05 DE=-3.27D-08 OVMax= 4.78D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.04D+00 4.46D-01 8.34D-01 6.43D-01 CP: 7.53D-01 8.46D-01 E= -8421.22545798021 Delta-E= -0.000000001521 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22545798021 IErMin= 8 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03-0.114D-01-0.306D-02 0.138D-01 0.664D-01 0.128D+00 Coeff-Com: 0.370D+00 0.437D+00 Coeff: -0.236D-03-0.114D-01-0.306D-02 0.138D-01 0.664D-01 0.128D+00 Coeff: 0.370D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=8.12D-06 DE=-1.52D-09 OVMax= 1.27D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.04D+00 4.48D-01 8.39D-01 6.62D-01 CP: 7.60D-01 8.87D-01 7.67D-01 E= -8421.22545798158 Delta-E= -0.000000001372 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22545798158 IErMin= 9 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.774D-02-0.324D-02-0.259D-02 0.122D-01 0.316D-01 Coeff-Com: 0.162D+00 0.305D+00 0.503D+00 Coeff: 0.140D-04-0.774D-02-0.324D-02-0.259D-02 0.122D-01 0.316D-01 Coeff: 0.162D+00 0.305D+00 0.503D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.92D-09 MaxDP=4.53D-06 DE=-1.37D-09 OVMax= 5.09D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 1.04D+00 4.48D-01 8.42D-01 6.64D-01 CP: 7.64D-01 9.11D-01 8.15D-01 8.08D-01 E= -8421.22545798139 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22545798158 IErMin=10 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-04-0.332D-02-0.175D-02-0.469D-02-0.460D-02-0.543D-02 Coeff-Com: 0.337D-01 0.114D+00 0.345D+00 0.527D+00 Coeff: 0.745D-04-0.332D-02-0.175D-02-0.469D-02-0.460D-02-0.543D-02 Coeff: 0.337D-01 0.114D+00 0.345D+00 0.527D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=1.34D-06 DE= 1.93D-10 OVMax= 2.50D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 1.04D+00 4.48D-01 8.43D-01 6.65D-01 CP: 7.71D-01 9.18D-01 8.45D-01 9.37D-01 8.14D-01 E= -8421.22545798063 Delta-E= 0.000000000757 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22545798158 IErMin=11 ErrMin= 3.24D-08 ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-04-0.638D-03-0.526D-03-0.293D-02-0.573D-02-0.115D-01 Coeff-Com: -0.103D-01 0.170D-01 0.144D+00 0.379D+00 0.492D+00 Coeff: 0.453D-04-0.638D-03-0.526D-03-0.293D-02-0.573D-02-0.115D-01 Coeff: -0.103D-01 0.170D-01 0.144D+00 0.379D+00 0.492D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.08D-09 MaxDP=5.26D-07 DE= 7.57D-10 OVMax= 7.57D-07 SCF Done: E(UB97D) = -8421.22545798 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403786934238D+03 PE=-4.203161735209D+04 EE= 1.419437756615D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 07:54:16 2017, MaxMem= 2147483648 cpu: 8533.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 07:54:18 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 07:54:19 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 07:56:16 2017, MaxMem= 2147483648 cpu: 935.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.66826341D-02 1.46159736D-01 1.58369472D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000533212 0.000049634 -0.001748127 2 33 -0.000590933 0.000831407 -0.000829340 3 32 -0.000285204 0.000038866 0.000679887 4 6 0.000496901 0.000009836 0.001039574 5 6 0.000358367 0.000407688 0.000241816 6 6 0.000016326 0.000080764 -0.000029366 7 1 0.000107433 0.000115371 -0.000083344 8 6 0.000256305 0.000176796 -0.000129046 9 1 -0.000002065 -0.000038124 -0.000014890 10 6 0.000612443 -0.000580339 0.000048632 11 1 -0.000107512 -0.000042461 -0.000046925 12 6 -0.001770919 -0.000629664 0.000126282 13 6 0.000181856 -0.000102889 -0.000157896 14 1 0.000139378 -0.000063648 -0.000061447 15 6 -0.000235757 -0.000272389 0.000015497 16 1 -0.000152429 0.000004068 -0.000011725 17 1 0.000041768 -0.000056457 -0.000074917 18 1 0.000011006 -0.000133747 0.000010246 19 6 0.000027881 0.000102423 0.000205232 20 1 -0.000061834 -0.000451015 0.000139285 21 1 0.000074734 0.000001757 -0.000024335 22 1 -0.000051950 0.000006021 -0.000106203 23 6 0.000260528 0.000458629 0.000006229 24 1 -0.000360389 -0.000720227 -0.000195161 25 6 0.000224537 0.000502394 0.000514002 26 1 -0.000223082 -0.000181905 -0.000020261 27 1 0.000128348 0.000177770 -0.000031339 28 1 0.000118192 -0.000418752 -0.000391922 29 6 -0.000132632 0.000280124 0.000015809 30 1 -0.000067591 -0.000085899 -0.000039639 31 1 0.000053427 0.000034198 0.000156372 32 1 -0.000051914 -0.000006234 -0.000109872 33 6 0.000800100 0.000385361 -0.000031684 34 6 -0.000411177 -0.000207783 -0.000171836 35 6 -0.000469217 0.000007690 -0.000135388 36 1 0.000089692 0.000055217 -0.000144009 37 6 -0.000253304 -0.000131139 0.000265635 38 1 -0.000047433 0.000036516 0.000067670 39 6 0.000105124 0.000119345 0.000424472 40 1 0.000135332 0.000104628 0.000160316 41 6 0.000516964 -0.000068103 0.000716702 42 6 0.000456527 0.000291031 -0.000009239 43 1 -0.000078515 0.000722467 -0.000396966 44 6 0.000058523 0.000049629 -0.000558221 45 1 0.000031098 0.000061206 0.000040016 46 1 -0.000150843 -0.000018732 0.000013493 47 1 -0.000065030 0.000262116 0.000239698 48 6 -0.000455448 0.000064744 0.000239309 49 1 0.000180516 -0.000106048 -0.000155194 50 1 -0.000046379 -0.000037091 0.000022821 51 1 -0.000000029 -0.000301420 0.000050240 52 6 -0.000338694 -0.000455780 0.000663170 53 1 -0.000180124 -0.000404622 0.000282535 54 6 -0.000132939 0.000045585 -0.000333797 55 1 -0.000073138 -0.000361150 -0.000113700 56 1 -0.000002594 0.000137170 -0.000213851 57 1 0.000177479 -0.000222465 0.000134856 58 6 0.000157865 0.000370000 -0.000161397 59 1 -0.000305086 0.000127864 -0.000424957 60 1 0.000025191 -0.000045122 -0.000041368 61 1 0.000039014 -0.000124047 -0.000048860 62 6 -0.000240443 -0.000340525 0.000810600 63 6 -0.000056139 -0.000488520 -0.000069663 64 6 -0.000010714 0.000066536 -0.000093246 65 1 -0.000024297 -0.000038646 0.000092081 66 6 0.000271294 0.000099455 0.000030469 67 1 0.000043370 -0.000002192 -0.000045437 68 6 0.000117957 -0.000105855 -0.000478962 69 1 0.000020409 0.000030820 -0.000108576 70 6 -0.000290614 -0.000242494 -0.000248725 71 6 0.000221638 0.000488317 -0.000069933 72 1 -0.000160312 -0.000174279 0.000285352 73 6 -0.000011074 -0.000093958 -0.000311793 74 1 0.000232432 -0.000062979 -0.000044402 75 1 0.000484451 0.000080302 0.000029589 76 1 -0.000020174 0.000161051 -0.000208355 77 6 0.000100744 -0.000254627 0.000360162 78 1 0.000357081 0.000483419 0.000317401 79 1 -0.000280740 0.000078760 0.000205677 80 1 0.000077147 -0.000015339 -0.000070285 81 6 0.000507043 0.000079618 -0.000309841 82 1 -0.000970673 0.000414672 0.000148475 83 6 0.001070834 -0.000870054 0.000283461 84 6 -0.000568965 0.000062593 -0.000201419 85 6 0.000250663 -0.000026773 -0.000094002 86 1 -0.000124244 0.000076343 -0.000149616 87 6 0.000051468 0.000007443 -0.000078193 88 1 0.000002432 -0.000045813 0.000046457 89 6 -0.000419687 0.000120155 0.000017648 90 1 -0.000071276 0.000068276 0.000347823 91 6 0.000466057 -0.000619171 0.000328773 92 6 -0.000324106 -0.000614581 0.000038430 93 1 0.000063284 0.000294287 -0.000610357 94 6 -0.000328834 0.000171908 -0.000281903 95 1 0.000075307 -0.000210344 -0.000080346 96 1 -0.000120802 0.000077683 0.000023453 97 1 0.000003226 0.000009917 0.000378807 98 6 0.000266771 0.000356090 -0.000129729 99 1 -0.000204108 0.000326390 -0.000080128 100 1 -0.000052824 -0.000066582 0.000025105 101 1 0.000108027 0.000256068 0.000169074 102 6 -0.000376858 0.000093198 -0.000183488 103 1 0.000225589 0.000308032 -0.000008134 104 6 -0.000191222 -0.000049053 0.000590105 105 1 0.000041539 -0.000005756 -0.000019452 106 1 0.000124640 0.000089316 -0.000009700 107 1 0.000055234 0.000162856 0.000140881 108 6 0.000163680 0.000138925 -0.000017815 109 1 -0.000303107 0.000055481 0.000058660 110 1 -0.000033449 -0.000087932 0.000037509 111 1 0.000079791 0.000096488 -0.000550577 112 6 0.000267838 -0.000106316 -0.000127916 113 1 0.000043848 -0.000035210 -0.000032568 114 1 0.000358444 -0.000177753 0.000134183 115 1 -0.000029347 -0.000094902 0.000025011 116 6 -0.000153878 0.000192685 0.000121911 117 1 0.000018927 -0.000034072 0.000015557 118 1 0.000001466 -0.000084919 0.000085244 119 1 -0.000116649 0.000150498 0.000093092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770919 RMS 0.000303100 Leave Link 716 at Sat Oct 7 07:56:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508282 RMS 0.000548326 Search for a local minimum. Step number 33 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54833D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 29 31 32 33 DE= -2.83D-07 DEPred=-4.88D-04 R= 5.80D-04 Trust test= 5.80D-04 RLast= 3.56D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00201 0.00217 0.00227 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00232 Eigenvalues --- 0.00233 0.00238 0.00238 0.00243 0.00251 Eigenvalues --- 0.00257 0.00322 0.00391 0.00410 0.00437 Eigenvalues --- 0.00490 0.00511 0.00727 0.00755 0.01031 Eigenvalues --- 0.01075 0.01119 0.01161 0.01247 0.01259 Eigenvalues --- 0.01277 0.01330 0.01358 0.01557 0.01639 Eigenvalues --- 0.01710 0.01820 0.01891 0.01945 0.01985 Eigenvalues --- 0.02081 0.02107 0.02115 0.02116 0.02122 Eigenvalues --- 0.02125 0.02128 0.02138 0.02151 0.02159 Eigenvalues --- 0.02162 0.02165 0.02182 0.02192 0.02197 Eigenvalues --- 0.02203 0.02212 0.02496 0.02641 0.02817 Eigenvalues --- 0.03082 0.03582 0.03617 0.03638 0.03662 Eigenvalues --- 0.03729 0.03795 0.03855 0.04013 0.04254 Eigenvalues --- 0.04789 0.04803 0.04838 0.04860 0.04876 Eigenvalues --- 0.04901 0.04928 0.04957 0.05231 0.05300 Eigenvalues --- 0.05328 0.05348 0.05386 0.05394 0.05419 Eigenvalues --- 0.05426 0.05429 0.05435 0.05442 0.05446 Eigenvalues --- 0.05450 0.05453 0.05464 0.05468 0.05476 Eigenvalues --- 0.05483 0.05494 0.05509 0.05528 0.05540 Eigenvalues --- 0.05544 0.05551 0.05562 0.05566 0.05568 Eigenvalues --- 0.05574 0.05575 0.05579 0.05581 0.05583 Eigenvalues --- 0.05588 0.05592 0.05597 0.05605 0.05639 Eigenvalues --- 0.05665 0.05812 0.05845 0.05997 0.06866 Eigenvalues --- 0.07164 0.07650 0.08275 0.10616 0.10694 Eigenvalues --- 0.12019 0.13282 0.13985 0.14401 0.14628 Eigenvalues --- 0.15152 0.15660 0.15726 0.15756 0.15906 Eigenvalues --- 0.15948 0.15974 0.15990 0.15992 0.15993 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16005 0.16010 0.16011 0.16013 0.16023 Eigenvalues --- 0.16031 0.16043 0.16050 0.16054 0.16073 Eigenvalues --- 0.16098 0.16100 0.16149 0.16201 0.16336 Eigenvalues --- 0.16501 0.16612 0.16913 0.17089 0.17176 Eigenvalues --- 0.17338 0.17538 0.17740 0.18049 0.18275 Eigenvalues --- 0.18393 0.18489 0.18655 0.18875 0.19092 Eigenvalues --- 0.19415 0.20226 0.21697 0.21987 0.22122 Eigenvalues --- 0.22143 0.22172 0.23325 0.23482 0.23501 Eigenvalues --- 0.23672 0.24407 0.24523 0.24666 0.24843 Eigenvalues --- 0.24897 0.24936 0.25074 0.25465 0.25844 Eigenvalues --- 0.26663 0.28018 0.28103 0.28118 0.28225 Eigenvalues --- 0.28273 0.28306 0.28318 0.28342 0.28347 Eigenvalues --- 0.28391 0.28422 0.28466 0.28477 0.28549 Eigenvalues --- 0.28595 0.28737 0.28847 0.29206 0.29445 Eigenvalues --- 0.29495 0.29696 0.29914 0.30154 0.30193 Eigenvalues --- 0.30676 0.32016 0.33303 0.33745 0.33764 Eigenvalues --- 0.33779 0.33783 0.33787 0.33789 0.33793 Eigenvalues --- 0.33802 0.33808 0.33809 0.33812 0.33815 Eigenvalues --- 0.33818 0.33828 0.33840 0.33848 0.33851 Eigenvalues --- 0.33863 0.33874 0.33879 0.33888 0.33890 Eigenvalues --- 0.33894 0.33896 0.33900 0.33910 0.33914 Eigenvalues --- 0.33922 0.33928 0.33929 0.33935 0.33947 Eigenvalues --- 0.33954 0.33964 0.33980 0.34018 0.34023 Eigenvalues --- 0.34043 0.34045 0.34079 0.34088 0.34139 Eigenvalues --- 0.34159 0.34168 0.34233 0.34262 0.34317 Eigenvalues --- 0.34342 0.34391 0.34483 0.34550 0.34642 Eigenvalues --- 0.34766 0.34856 0.34898 0.34915 0.34919 Eigenvalues --- 0.34921 0.34922 0.34941 0.34999 0.35005 Eigenvalues --- 0.35031 0.35092 0.35095 0.35157 0.35247 Eigenvalues --- 0.36735 0.37514 0.38131 0.39094 0.39480 Eigenvalues --- 0.40299 0.40404 0.42542 0.42734 0.42928 Eigenvalues --- 0.43242 0.44029 0.45156 0.45174 0.45240 Eigenvalues --- 0.45303 0.45499 0.45530 0.45566 0.45702 Eigenvalues --- 0.46595 0.46638 0.46800 0.47042 0.53496 Eigenvalues --- 0.56249 0.61669 0.71176 0.81031 1.19661 Eigenvalues --- 2.37484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-3.36384368D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.1177796341D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.48002 0.48932 0.03066 Iteration 1 RMS(Cart)= 0.03878873 RMS(Int)= 0.00032078 Iteration 2 RMS(Cart)= 0.00055590 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000754 ITry= 1 IFail=0 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80700 -0.00020 -0.00155 -0.00977 -0.01132 4.79568 R2 3.78835 -0.00056 0.00208 -0.00381 -0.00173 3.78662 R3 3.80226 -0.00046 -0.00213 -0.00232 -0.00445 3.79781 R4 4.72466 -0.00025 -0.00830 0.00604 -0.00227 4.72239 R5 3.79450 0.00045 -0.00058 0.00364 0.00306 3.79756 R6 3.79438 0.00012 -0.00517 0.00543 0.00026 3.79464 R7 2.67916 -0.00064 0.00090 -0.00122 -0.00031 2.67884 R8 2.67987 0.00136 0.00137 0.00074 0.00211 2.68197 R9 2.65021 -0.00033 0.00044 -0.00061 -0.00017 2.65004 R10 2.88391 -0.00057 -0.00028 -0.00013 -0.00041 2.88350 R11 2.05657 0.00012 -0.00006 0.00020 0.00014 2.05671 R12 2.63289 -0.00004 -0.00076 0.00057 -0.00019 2.63270 R13 2.05776 0.00000 0.00002 -0.00005 -0.00003 2.05773 R14 2.62923 0.00040 0.00007 0.00036 0.00042 2.62966 R15 2.05705 0.00008 -0.00004 0.00018 0.00014 2.05718 R16 2.65186 -0.00047 -0.00064 -0.00029 -0.00093 2.65093 R17 2.89031 -0.00012 -0.00058 -0.00055 -0.00113 2.88918 R18 2.07129 0.00010 -0.00014 0.00046 0.00032 2.07161 R19 2.91494 -0.00038 -0.00021 -0.00067 -0.00088 2.91406 R20 2.91336 -0.00014 -0.00009 0.00042 0.00033 2.91369 R21 2.07479 0.00013 -0.00007 0.00029 0.00022 2.07500 R22 2.07542 0.00002 0.00008 0.00001 0.00010 2.07552 R23 2.07395 -0.00002 -0.00003 0.00008 0.00005 2.07399 R24 2.07260 0.00039 0.00038 -0.00040 -0.00001 2.07258 R25 2.07580 0.00006 0.00013 -0.00003 0.00010 2.07590 R26 2.07624 0.00010 0.00012 0.00002 0.00014 2.07638 R27 2.06816 -0.00033 -0.00146 0.00077 -0.00069 2.06747 R28 2.90928 -0.00018 -0.00032 -0.00022 -0.00054 2.90874 R29 2.91429 0.00018 0.00068 -0.00038 0.00030 2.91459 R30 2.07574 0.00021 0.00005 0.00034 0.00040 2.07614 R31 2.07583 -0.00013 -0.00006 -0.00022 -0.00028 2.07555 R32 2.06656 0.00050 0.00067 0.00048 0.00115 2.06771 R33 2.07473 -0.00011 -0.00008 -0.00008 -0.00016 2.07457 R34 2.07622 0.00009 0.00019 -0.00001 0.00018 2.07640 R35 2.07494 0.00007 0.00017 -0.00002 0.00015 2.07509 R36 2.67985 0.00042 0.00086 -0.00105 -0.00020 2.67965 R37 2.68093 0.00095 -0.00009 0.00087 0.00078 2.68170 R38 2.65000 0.00006 0.00060 -0.00056 0.00005 2.65004 R39 2.88001 0.00096 0.00075 0.00049 0.00124 2.88125 R40 2.05764 0.00007 -0.00012 0.00030 0.00018 2.05782 R41 2.63127 0.00046 -0.00009 0.00068 0.00059 2.63186 R42 2.05774 -0.00004 0.00001 -0.00005 -0.00004 2.05770 R43 2.63052 0.00026 0.00002 0.00042 0.00044 2.63096 R44 2.05661 0.00010 -0.00005 0.00023 0.00018 2.05679 R45 2.64878 -0.00032 -0.00034 0.00015 -0.00018 2.64860 R46 2.89071 -0.00079 -0.00106 0.00006 -0.00100 2.88970 R47 2.05803 0.00059 -0.00047 0.00144 0.00097 2.05900 R48 2.90939 0.00012 0.00035 -0.00051 -0.00016 2.90923 R49 2.91393 -0.00028 -0.00029 0.00005 -0.00024 2.91369 R50 2.07655 -0.00007 -0.00031 0.00041 0.00010 2.07664 R51 2.07544 0.00002 -0.00016 0.00029 0.00014 2.07558 R52 2.06873 0.00027 0.00083 -0.00105 -0.00021 2.06852 R53 2.07321 0.00010 -0.00027 0.00038 0.00011 2.07332 R54 2.07697 -0.00003 0.00006 -0.00012 -0.00007 2.07690 R55 2.07526 0.00027 0.00042 -0.00020 0.00022 2.07549 R56 2.07590 -0.00044 -0.00020 -0.00028 -0.00048 2.07542 R57 2.91357 0.00007 -0.00059 0.00078 0.00020 2.91377 R58 2.91484 -0.00056 -0.00054 -0.00071 -0.00125 2.91359 R59 2.07477 0.00034 0.00020 0.00034 0.00054 2.07531 R60 2.07582 -0.00011 -0.00008 -0.00013 -0.00021 2.07561 R61 2.07084 -0.00005 -0.00019 0.00056 0.00037 2.07121 R62 2.07253 0.00035 0.00049 -0.00051 -0.00003 2.07251 R63 2.07675 -0.00004 -0.00011 0.00007 -0.00004 2.07672 R64 2.07591 0.00011 0.00022 -0.00002 0.00020 2.07610 R65 2.67689 -0.00035 -0.00101 0.00225 0.00124 2.67814 R66 2.68612 -0.00018 -0.00013 0.00044 0.00031 2.68643 R67 2.65179 0.00007 0.00019 -0.00033 -0.00013 2.65166 R68 2.88473 -0.00126 -0.00006 -0.00163 -0.00170 2.88304 R69 2.05696 -0.00003 -0.00010 0.00008 -0.00001 2.05695 R70 2.62921 -0.00006 0.00002 -0.00024 -0.00022 2.62899 R71 2.05773 0.00005 0.00000 0.00007 0.00007 2.05780 R72 2.63140 -0.00027 0.00010 -0.00066 -0.00056 2.63084 R73 2.05723 -0.00003 -0.00006 0.00007 0.00002 2.05725 R74 2.64840 0.00037 0.00031 0.00001 0.00032 2.64872 R75 2.88831 0.00031 0.00098 -0.00157 -0.00059 2.88773 R76 2.06870 0.00014 0.00059 -0.00041 0.00018 2.06888 R77 2.91410 -0.00032 0.00037 -0.00112 -0.00075 2.91336 R78 2.91461 -0.00076 -0.00047 -0.00084 -0.00132 2.91329 R79 2.07570 0.00021 -0.00010 0.00038 0.00028 2.07598 R80 2.07225 -0.00047 -0.00018 -0.00009 -0.00027 2.07198 R81 2.07162 -0.00023 -0.00011 -0.00004 -0.00015 2.07147 R82 2.07213 0.00042 -0.00001 0.00046 0.00045 2.07258 R83 2.07275 0.00012 -0.00027 0.00056 0.00030 2.07304 R84 2.07530 0.00010 -0.00006 0.00041 0.00035 2.07564 R85 2.06526 0.00106 0.00050 0.00002 0.00052 2.06579 R86 2.90910 0.00013 0.00021 -0.00048 -0.00027 2.90883 R87 2.91666 0.00009 0.00055 -0.00079 -0.00024 2.91642 R88 2.67275 0.00070 0.00002 0.00015 0.00017 2.67292 R89 2.68049 0.00089 -0.00161 0.00216 0.00055 2.68104 R90 2.65250 0.00012 -0.00056 0.00106 0.00050 2.65300 R91 2.88085 0.00005 -0.00067 0.00072 0.00004 2.88090 R92 2.05730 0.00008 0.00001 0.00016 0.00017 2.05747 R93 2.62845 -0.00019 0.00052 -0.00066 -0.00014 2.62830 R94 2.05813 -0.00005 0.00000 -0.00008 -0.00008 2.05805 R95 2.63556 -0.00012 -0.00071 0.00050 -0.00020 2.63536 R96 2.05430 0.00029 0.00025 0.00035 0.00060 2.05490 R97 2.64661 -0.00014 0.00095 -0.00103 -0.00008 2.64653 R98 2.88429 0.00004 0.00007 -0.00002 0.00005 2.88434 R99 2.06026 -0.00045 0.00008 -0.00027 -0.00019 2.06007 R100 2.91053 -0.00036 -0.00004 -0.00082 -0.00086 2.90967 R101 2.91206 0.00028 0.00003 0.00073 0.00077 2.91282 R102 2.07615 -0.00010 0.00015 -0.00028 -0.00013 2.07602 R103 2.07576 -0.00006 -0.00012 0.00008 -0.00004 2.07573 R104 2.06969 0.00029 0.00058 -0.00010 0.00048 2.07017 R105 2.07668 0.00026 0.00025 -0.00001 0.00024 2.07692 R106 2.07653 0.00003 -0.00002 0.00012 0.00009 2.07662 R107 2.07498 0.00019 0.00009 0.00009 0.00018 2.07516 R108 2.07967 -0.00030 -0.00088 0.00047 -0.00041 2.07925 R109 2.91920 -0.00009 -0.00153 0.00181 0.00028 2.91948 R110 2.90633 -0.00031 0.00109 -0.00187 -0.00078 2.90555 R111 2.07693 0.00000 0.00012 -0.00025 -0.00014 2.07679 R112 2.07700 -0.00009 0.00000 -0.00023 -0.00023 2.07677 R113 2.07581 -0.00021 0.00008 -0.00035 -0.00027 2.07554 R114 2.07552 -0.00030 -0.00002 -0.00053 -0.00055 2.07497 R115 2.07444 0.00007 0.00009 0.00009 0.00017 2.07461 R116 2.07563 0.00015 -0.00030 0.00065 0.00035 2.07598 R117 2.07588 -0.00004 0.00006 -0.00026 -0.00021 2.07568 R118 2.06883 -0.00031 -0.00003 -0.00022 -0.00025 2.06859 R119 2.07646 0.00001 -0.00007 -0.00001 -0.00008 2.07638 R120 2.07462 0.00001 0.00000 0.00000 0.00000 2.07462 R121 2.07641 0.00001 0.00005 0.00001 0.00005 2.07646 R122 2.07518 -0.00018 -0.00022 0.00023 0.00001 2.07520 A1 2.00681 -0.00166 0.00184 -0.00008 0.00176 2.00857 A2 1.59631 0.00447 0.00020 0.00852 0.00872 1.60503 A3 1.76253 -0.00451 -0.00131 -0.00176 -0.00309 1.75945 A4 2.06263 0.00029 0.00152 -0.00120 0.00030 2.06294 A5 1.66791 0.00074 0.00491 0.00046 0.00536 1.67327 A6 1.72696 -0.00130 -0.00397 0.00580 0.00184 1.72880 A7 1.64077 0.00353 0.00026 -0.00282 -0.00256 1.63821 A8 2.14873 -0.00238 -0.00079 -0.00331 -0.00414 2.14459 A9 2.03987 0.00231 0.00208 0.00278 0.00483 2.04470 A10 2.09254 0.00010 -0.00133 0.00147 0.00011 2.09265 A11 2.07297 0.00029 0.00045 -0.00021 0.00026 2.07323 A12 2.15657 -0.00049 0.00189 -0.00169 0.00022 2.15679 A13 2.05364 0.00020 -0.00239 0.00189 -0.00048 2.05317 A14 2.07666 -0.00003 0.00020 -0.00053 -0.00033 2.07633 A15 2.12020 -0.00022 0.00013 -0.00032 -0.00020 2.11999 A16 2.08621 0.00025 -0.00031 0.00089 0.00058 2.08679 A17 2.09976 -0.00010 0.00029 -0.00033 -0.00004 2.09972 A18 2.08099 0.00024 -0.00029 0.00091 0.00061 2.08161 A19 2.10198 -0.00014 -0.00001 -0.00051 -0.00051 2.10147 A20 2.09164 -0.00009 -0.00078 0.00061 -0.00017 2.09147 A21 2.11861 0.00004 0.00059 -0.00070 -0.00011 2.11850 A22 2.07291 0.00006 0.00019 0.00010 0.00028 2.07319 A23 2.07492 -0.00043 0.00022 -0.00050 -0.00026 2.07466 A24 2.16594 0.00048 0.00014 -0.00017 -0.00002 2.16592 A25 2.04132 -0.00006 -0.00065 0.00082 0.00018 2.04150 A26 1.89616 0.00022 0.00103 -0.00122 -0.00019 1.89597 A27 1.96301 -0.00023 0.00111 -0.00257 -0.00145 1.96156 A28 1.94267 -0.00039 -0.00194 0.00278 0.00083 1.94350 A29 1.84819 0.00005 -0.00089 0.00143 0.00054 1.84873 A30 1.87855 -0.00021 0.00049 -0.00046 0.00003 1.87859 A31 1.93054 0.00058 0.00027 0.00000 0.00027 1.93081 A32 1.94624 0.00003 0.00040 0.00035 0.00075 1.94699 A33 1.91256 -0.00008 0.00000 -0.00009 -0.00009 1.91247 A34 1.93739 -0.00018 -0.00029 -0.00059 -0.00087 1.93652 A35 1.88232 0.00006 -0.00044 0.00052 0.00007 1.88239 A36 1.88803 0.00005 0.00010 -0.00014 -0.00004 1.88799 A37 1.89575 0.00013 0.00022 -0.00002 0.00020 1.89595 A38 1.94404 -0.00037 -0.00034 0.00067 0.00032 1.94436 A39 1.92687 0.00009 0.00025 0.00014 0.00038 1.92725 A40 1.92255 0.00013 0.00002 0.00016 0.00018 1.92272 A41 1.88862 0.00014 0.00027 -0.00075 -0.00048 1.88814 A42 1.88665 0.00004 -0.00055 0.00018 -0.00037 1.88628 A43 1.89376 -0.00004 0.00036 -0.00043 -0.00007 1.89369 A44 1.89574 0.00019 0.00324 -0.00142 0.00181 1.89755 A45 1.96130 0.00056 0.00271 -0.00006 0.00265 1.96396 A46 1.93419 -0.00063 -0.00378 0.00054 -0.00324 1.93095 A47 1.87626 -0.00049 -0.00468 0.00107 -0.00360 1.87266 A48 1.85373 0.00032 0.00231 0.00000 0.00230 1.85603 A49 1.93796 0.00006 0.00026 -0.00015 0.00011 1.93807 A50 1.92771 0.00024 0.00469 -0.00353 0.00116 1.92887 A51 1.92283 -0.00038 -0.00237 0.00044 -0.00192 1.92091 A52 1.93458 0.00044 -0.00074 0.00260 0.00186 1.93644 A53 1.88747 0.00000 -0.00113 0.00078 -0.00035 1.88712 A54 1.89632 -0.00023 0.00011 -0.00034 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D211 3.02852 0.00021 0.00371 0.01534 0.01905 3.04757 D212 0.94187 0.00001 0.00334 0.01480 0.01814 0.96000 D213 0.92887 0.00000 0.00327 0.01716 0.02043 0.94930 D214 -1.16655 0.00007 0.00329 0.01685 0.02014 -1.14641 D215 3.02998 -0.00013 0.00292 0.01631 0.01923 3.04921 D216 2.94813 0.00028 0.00406 0.01655 0.02061 2.96874 D217 0.85271 0.00034 0.00408 0.01624 0.02032 0.87303 D218 -1.23395 0.00014 0.00371 0.01570 0.01941 -1.21454 D219 3.13374 -0.00002 -0.00030 -0.01260 -0.01291 3.12084 D220 1.03920 -0.00020 -0.00132 -0.01262 -0.01395 1.02525 D221 -1.06704 -0.00012 -0.00095 -0.01200 -0.01296 -1.07999 D222 1.04477 -0.00001 -0.00112 -0.01442 -0.01554 1.02923 D223 -1.04977 -0.00018 -0.00214 -0.01444 -0.01658 -1.06636 D224 3.12718 -0.00010 -0.00177 -0.01382 -0.01559 3.11159 D225 -0.97604 0.00018 0.00012 -0.01634 -0.01622 -0.99226 D226 -3.07058 0.00001 -0.00089 -0.01636 -0.01726 -3.08784 D227 1.10637 0.00009 -0.00053 -0.01574 -0.01627 1.09010 D228 -0.98418 -0.00006 0.00250 -0.00076 0.00174 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-0.01640 D247 -0.04595 -0.00043 0.00044 -0.00171 -0.00128 -0.04723 D248 3.09620 -0.00084 -0.00357 -0.00113 -0.00470 3.09150 D249 -0.05119 0.00026 0.01795 0.00214 0.02009 -0.03111 D250 -2.10654 0.00016 0.01894 0.00164 0.02058 -2.08596 D251 1.98557 0.00027 0.01898 0.00348 0.02245 2.00802 D252 3.12636 0.00078 0.01589 0.00397 0.01985 -3.13698 D253 1.07101 0.00068 0.01688 0.00347 0.02035 1.09136 D254 -1.12007 0.00079 0.01691 0.00531 0.02222 -1.09785 D255 3.13483 0.00016 0.00501 -0.00565 -0.00064 3.13420 D256 -0.01277 -0.00004 0.00455 -0.00751 -0.00297 -0.01573 D257 -0.00620 -0.00026 0.00097 -0.00506 -0.00409 -0.01028 D258 3.12939 -0.00046 0.00052 -0.00693 -0.00642 3.12297 D259 -3.12887 0.00008 0.00205 -0.00045 0.00161 -3.12726 D260 0.01678 0.00028 0.00235 0.00186 0.00422 0.02100 D261 0.00672 -0.00011 0.00158 -0.00231 -0.00072 0.00601 D262 -3.13082 0.00008 0.00189 0.00000 0.00189 -3.12892 D263 0.00358 -0.00008 -0.00797 0.01046 0.00248 0.00606 D264 -3.09475 -0.00024 -0.00328 0.00161 -0.00163 -3.09638 D265 -3.13394 0.00011 -0.00767 0.01278 0.00510 -3.12885 D266 0.05091 -0.00004 -0.00298 0.00393 0.00098 0.05189 D267 0.58034 0.00021 -0.03206 0.01855 -0.01351 0.56684 D268 -1.44200 -0.00032 -0.03175 0.01228 -0.01948 -1.46148 D269 2.64967 0.00027 -0.03421 0.02147 -0.01274 2.63693 D270 -2.60561 0.00031 -0.03705 0.02764 -0.00941 -2.61502 D271 1.65523 -0.00021 -0.03674 0.02137 -0.01538 1.63985 D272 -0.53628 0.00038 -0.03921 0.03056 -0.00864 -0.54492 D273 -1.04652 0.00038 0.00000 -0.00963 -0.00963 -1.05615 D274 -3.13377 0.00036 -0.00032 -0.00957 -0.00989 3.13953 D275 1.06067 0.00040 -0.00017 -0.01013 -0.01030 1.05037 D276 -3.11908 -0.00011 0.00067 -0.01105 -0.01038 -3.12946 D277 1.07686 -0.00014 0.00035 -0.01099 -0.01064 1.06622 D278 -1.01189 -0.00009 0.00051 -0.01156 -0.01105 -1.02294 D279 1.13902 -0.00038 -0.00083 -0.01172 -0.01255 1.12647 D280 -0.94823 -0.00041 -0.00115 -0.01166 -0.01281 -0.96104 D281 -3.03697 -0.00036 -0.00100 -0.01223 -0.01322 -3.05020 D282 -0.99512 0.00015 0.00285 0.00080 0.00366 -0.99146 D283 -3.08592 0.00001 0.00232 0.00055 0.00286 -3.08306 D284 1.10433 -0.00001 0.00218 0.00052 0.00270 1.10703 D285 1.06202 0.00018 0.00343 0.00204 0.00548 1.06750 D286 -1.02879 0.00004 0.00290 0.00179 0.00469 -1.02410 D287 -3.12172 0.00002 0.00277 0.00176 0.00452 -3.11720 D288 3.08966 0.00003 0.00419 0.00162 0.00581 3.09548 D289 0.99886 -0.00010 0.00366 0.00137 0.00502 1.00388 D290 -1.09408 -0.00012 0.00352 0.00134 0.00486 -1.08922 D291 -1.12190 0.00041 0.01261 -0.00997 0.00265 -1.11926 D292 3.06498 0.00047 0.01164 -0.00737 0.00427 3.06925 D293 0.96496 0.00040 0.01199 -0.00830 0.00370 0.96866 D294 3.13137 -0.00013 0.01158 -0.01525 -0.00367 3.12770 D295 1.03507 -0.00006 0.01060 -0.01264 -0.00204 1.03303 D296 -1.06495 -0.00014 0.01096 -0.01357 -0.00262 -1.06756 D297 1.10654 -0.00027 0.01120 -0.01698 -0.00579 1.10075 D298 -0.98976 -0.00021 0.01023 -0.01438 -0.00416 -0.99392 D299 -3.08978 -0.00028 0.01058 -0.01531 -0.00473 -3.09451 D300 -0.89088 0.00017 -0.00037 -0.02144 -0.02179 -0.91267 D301 -2.98615 0.00008 -0.00001 -0.02336 -0.02336 -3.00951 D302 1.22360 0.00001 -0.00152 -0.02301 -0.02451 1.19909 D303 1.18854 0.00000 -0.00120 -0.01971 -0.02091 1.16763 D304 -0.90673 -0.00009 -0.00084 -0.02163 -0.02248 -0.92920 D305 -2.98016 -0.00016 -0.00235 -0.02128 -0.02363 -3.00379 D306 -3.06602 -0.00014 -0.00073 -0.01838 -0.01912 -3.08514 D307 1.12190 -0.00023 -0.00038 -0.02030 -0.02069 1.10121 D308 -0.95153 -0.00030 -0.00188 -0.01995 -0.02184 -0.97338 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.180534 0.001800 NO RMS Displacement 0.038836 0.001200 NO Predicted change in Energy=-4.544717D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 07:56:17 2017, MaxMem= 2147483648 cpu: 8.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.08D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.898757 -0.467426 0.733307 2 33 0 -1.747694 -0.027971 0.510069 3 32 0 0.097268 -0.689357 -1.040285 4 6 0 3.664357 -1.287106 0.257949 5 6 0 3.784501 -2.420893 -0.584448 6 6 0 5.066320 -2.882256 -0.917086 7 1 0 5.162339 -3.733489 -1.588445 8 6 0 6.212083 -2.285265 -0.395805 9 1 0 7.198342 -2.656872 -0.669511 10 6 0 6.081040 -1.233292 0.505641 11 1 0 6.968517 -0.793261 0.957127 12 6 0 4.821639 -0.725246 0.857325 13 6 0 2.589322 -3.176424 -1.158070 14 1 0 1.679550 -2.824168 -0.658075 15 6 0 2.664494 -4.691602 -0.881452 16 1 0 3.498944 -5.159201 -1.420663 17 1 0 1.735654 -5.173207 -1.215534 18 1 0 2.795942 -4.888901 0.190146 19 6 0 2.426828 -2.907251 -2.667530 20 1 0 2.310017 -1.836219 -2.872806 21 1 0 1.542269 -3.429390 -3.056981 22 1 0 3.311010 -3.264534 -3.213309 23 6 0 4.788761 0.368971 1.924612 24 1 0 3.747900 0.655834 2.101481 25 6 0 5.545880 1.637450 1.492190 26 1 0 6.605219 1.410262 1.309952 27 1 0 5.490602 2.397293 2.283344 28 1 0 5.115899 2.057091 0.577721 29 6 0 5.325837 -0.165686 3.267924 30 1 0 4.758100 -1.047334 3.592838 31 1 0 5.242308 0.611820 4.039825 32 1 0 6.383054 -0.450668 3.184964 33 6 0 2.233541 1.454662 0.251170 34 6 0 2.891282 1.852863 -0.940285 35 6 0 3.168590 3.213898 -1.133287 36 1 0 3.684993 3.519565 -2.041976 37 6 0 2.803225 4.172501 -0.191341 38 1 0 3.043317 5.222122 -0.353613 39 6 0 2.089875 3.781270 0.938446 40 1 0 1.759569 4.532044 1.653894 41 6 0 1.769540 2.435804 1.165444 42 6 0 3.285016 0.896547 -2.060603 43 1 0 3.012399 -0.116319 -1.765722 44 6 0 4.801493 0.896791 -2.325835 45 1 0 5.141164 1.886237 -2.662332 46 1 0 5.041911 0.167689 -3.111314 47 1 0 5.356228 0.624443 -1.422357 48 6 0 2.497665 1.208308 -3.349093 49 1 0 1.419307 1.121764 -3.166343 50 1 0 2.775227 0.497841 -4.140360 51 1 0 2.710949 2.223417 -3.710098 52 6 0 0.920477 2.103978 2.393177 53 1 0 0.607274 1.053486 2.325699 54 6 0 -0.373505 2.940963 2.443376 55 1 0 -0.155003 4.006423 2.595404 56 1 0 -1.001709 2.603027 3.278580 57 1 0 -0.949244 2.836002 1.516659 58 6 0 1.727944 2.265815 3.696624 59 1 0 2.606813 1.609829 3.705313 60 1 0 1.103574 2.018729 4.566569 61 1 0 2.074850 3.302548 3.805347 62 6 0 -2.976598 1.457997 -0.055711 63 6 0 -2.610552 2.467465 -0.980624 64 6 0 -3.587872 3.380553 -1.404979 65 1 0 -3.314266 4.135154 -2.140182 66 6 0 -4.883667 3.347714 -0.899724 67 1 0 -5.628401 4.062287 -1.246932 68 6 0 -5.207876 2.413295 0.080027 69 1 0 -6.205286 2.412126 0.516292 70 6 0 -4.272265 1.471190 0.529106 71 6 0 -1.206807 2.650370 -1.549496 72 1 0 -0.516475 1.981989 -1.024805 73 6 0 -0.683992 4.082458 -1.320211 74 1 0 -1.249893 4.812489 -1.914896 75 1 0 0.371470 4.136174 -1.612274 76 1 0 -0.761083 4.364634 -0.263786 77 6 0 -1.154243 2.293910 -3.048445 78 1 0 -1.354501 1.228201 -3.212911 79 1 0 -0.162657 2.523244 -3.457819 80 1 0 -1.900917 2.874951 -3.606400 81 6 0 -4.710846 0.558047 1.673205 82 1 0 -3.882380 -0.103647 1.939324 83 6 0 -2.934566 -1.594122 0.096893 84 6 0 -3.551895 -1.742565 -1.167042 85 6 0 -4.416466 -2.830093 -1.368932 86 1 0 -4.903990 -2.941488 -2.336052 87 6 0 -4.655925 -3.761380 -0.364045 88 1 0 -5.335496 -4.594423 -0.538115 89 6 0 -4.012582 -3.628216 0.866078 90 1 0 -4.193254 -4.366799 1.643447 91 6 0 -3.146344 -2.556823 1.117281 92 6 0 -3.305003 -0.816759 -2.352809 93 1 0 -2.615335 -0.031855 -2.041852 94 6 0 -4.592653 -0.115316 -2.822606 95 1 0 -5.344777 -0.849556 -3.142106 96 1 0 -4.372765 0.542338 -3.674478 97 1 0 -5.016532 0.493616 -2.016613 98 6 0 -2.620683 -1.575042 -3.507204 99 1 0 -1.680315 -2.029654 -3.165208 100 1 0 -2.395262 -0.882586 -4.330171 101 1 0 -3.265772 -2.373563 -3.897210 102 6 0 -2.415446 -2.478578 2.454942 103 1 0 -2.256083 -1.415522 2.689804 104 6 0 -1.020195 -3.128094 2.320049 105 1 0 -1.123444 -4.199529 2.098351 106 1 0 -0.448926 -3.016555 3.252233 107 1 0 -0.448804 -2.663453 1.505219 108 6 0 -3.189092 -3.083369 3.638057 109 1 0 -4.203027 -2.667327 3.705181 110 1 0 -2.658307 -2.866208 4.574195 111 1 0 -3.270903 -4.175485 3.551882 112 6 0 -5.904342 -0.331773 1.281809 113 1 0 -6.176663 -0.987282 2.120041 114 1 0 -5.659176 -0.957452 0.417705 115 1 0 -6.779160 0.284703 1.032902 116 6 0 -5.026256 1.385400 2.937243 117 1 0 -4.163483 1.998348 3.229089 118 1 0 -5.279830 0.713631 3.769002 119 1 0 -5.879483 2.055687 2.767993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761631 0.0416916 0.0373057 Leave Link 202 at Sat Oct 7 07:56:17 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11007.6999362618 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3331169396 Hartrees. Nuclear repulsion after empirical dispersion term = 11007.3668193222 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 07:56:18 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8304017726 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1540 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 08:03:39 2017, MaxMem= 2147483648 cpu: 3533.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 08:03:40 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002609 0.001137 0.002089 Ang= 0.40 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26545769318 Leave Link 401 at Sat Oct 7 08:04:22 2017, MaxMem= 2147483648 cpu: 335.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21737737532 DIIS: error= 8.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21737737532 IErMin= 1 ErrMin= 8.01D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.58D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=4.04D-03 OVMax= 9.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.05D-05 CP: 1.00D+00 E= -8421.22379806601 Delta-E= -0.006420690690 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22379806601 IErMin= 2 ErrMin= 6.81D-05 ErrMax= 6.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-04 BMatP= 1.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-02 0.994D+00 Coeff: 0.638D-02 0.994D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=5.38D-03 DE=-6.42D-03 OVMax= 1.12D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 9.78D-01 E= -8421.22361053963 Delta-E= 0.000187526384 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22379806601 IErMin= 2 ErrMin= 6.81D-05 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-04 BMatP= 1.38D-04 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.198D-02 0.705D+00 0.297D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.837D-03 0.757D+00 0.244D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=3.82D-03 DE= 1.88D-04 OVMax= 1.17D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 9.92D-01 3.47D-01 E= -8421.22382968820 Delta-E= -0.000219148573 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22382968820 IErMin= 4 ErrMin= 4.52D-05 ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.441D+00 0.158D+00 0.403D+00 Coeff: -0.190D-02 0.441D+00 0.158D+00 0.403D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=1.34D-03 DE=-2.19D-04 OVMax= 7.05D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 9.94D-01 3.59D-01 2.28D-01 E= -8421.22383325327 Delta-E= -0.000003565066 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22383325327 IErMin= 5 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 3.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.251D+00 0.820D-01 0.362D+00 0.307D+00 Coeff: -0.124D-02 0.251D+00 0.820D-01 0.362D+00 0.307D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=9.25D-04 DE=-3.57D-06 OVMax= 4.77D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22578106889 Delta-E= -0.001947815625 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22578106889 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=9.25D-04 DE=-1.95D-03 OVMax= 5.03D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 E= -8421.22577898691 Delta-E= 0.000002081979 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22578106889 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D+00 0.535D+00 Coeff: 0.465D+00 0.535D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=2.72D-03 DE= 2.08D-06 OVMax= 1.39D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.75D-06 CP: 1.00D+00 9.56D-01 E= -8421.22574838348 Delta-E= 0.000030603434 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22578106889 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.82D-05 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.516D-01 0.618D+00 0.331D+00 Coeff-En: 0.000D+00 0.686D+00 0.314D+00 Coeff: 0.257D-01 0.652D+00 0.322D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.89D-03 DE= 3.06D-05 OVMax= 9.73D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.01D+00 3.60D-01 E= -8421.22578936916 Delta-E= -0.000040985684 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22578936916 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.465D+00 0.234D+00 0.302D+00 Coeff: -0.107D-02 0.465D+00 0.234D+00 0.302D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.50D-04 DE=-4.10D-05 OVMax= 8.03D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.59D-07 CP: 1.00D+00 1.01D+00 3.75D-01 5.12D-01 E= -8421.22579157338 Delta-E= -0.000002204215 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22579157338 IErMin= 5 ErrMin= 7.29D-06 ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.260D+00 0.127D+00 0.227D+00 0.392D+00 Coeff: -0.595D-02 0.260D+00 0.127D+00 0.227D+00 0.392D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=5.66D-05 DE=-2.20D-06 OVMax= 2.37D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.02D+00 3.66D-01 5.60D-01 7.99D-01 E= -8421.22579173956 Delta-E= -0.000000166179 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22579173956 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.748D-01 0.332D-01 0.894D-01 0.239D+00 0.568D+00 Coeff: -0.345D-02 0.748D-01 0.332D-01 0.894D-01 0.239D+00 0.568D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.30D-05 DE=-1.66D-07 OVMax= 4.07D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.94D-08 CP: 1.00D+00 1.02D+00 3.66D-01 5.75D-01 8.46D-01 CP: 9.96D-01 E= -8421.22579174722 Delta-E= -0.000000007665 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22579174722 IErMin= 7 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.730D-02 0.382D-03 0.259D-01 0.108D+00 0.428D+00 Coeff-Com: 0.431D+00 Coeff: -0.130D-02 0.730D-02 0.382D-03 0.259D-01 0.108D+00 0.428D+00 Coeff: 0.431D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.43D-05 DE=-7.67D-09 OVMax= 2.20D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.02D+00 3.67D-01 5.81D-01 8.68D-01 CP: 1.05D+00 8.63D-01 E= -8421.22579175052 Delta-E= -0.000000003300 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22579175052 IErMin= 8 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03-0.105D-01-0.716D-02 0.569D-03 0.287D-01 0.191D+00 Coeff-Com: 0.325D+00 0.472D+00 Coeff: -0.238D-03-0.105D-01-0.716D-02 0.569D-03 0.287D-01 0.191D+00 Coeff: 0.325D+00 0.472D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.03D-05 DE=-3.30D-09 OVMax= 9.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.02D+00 3.67D-01 5.86D-01 8.80D-01 CP: 1.08D+00 9.21D-01 7.92D-01 E= -8421.22579175079 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22579175079 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04-0.770D-02-0.467D-02-0.402D-02-0.234D-02 0.415D-01 Coeff-Com: 0.135D+00 0.307D+00 0.535D+00 Coeff: 0.411D-04-0.770D-02-0.467D-02-0.402D-02-0.234D-02 0.415D-01 Coeff: 0.135D+00 0.307D+00 0.535D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.17D-06 DE=-2.69D-10 OVMax= 3.11D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.75D-09 CP: 1.00D+00 1.02D+00 3.67D-01 5.88D-01 8.85D-01 CP: 1.08D+00 9.28D-01 8.59D-01 9.68D-01 E= -8421.22579175065 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22579175079 IErMin=10 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-04-0.310D-02-0.184D-02-0.271D-02-0.751D-02-0.111D-01 Coeff-Com: 0.247D-01 0.105D+00 0.355D+00 0.542D+00 Coeff: 0.882D-04-0.310D-02-0.184D-02-0.271D-02-0.751D-02-0.111D-01 Coeff: 0.247D-01 0.105D+00 0.355D+00 0.542D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.21D-09 MaxDP=8.22D-07 DE= 1.38D-10 OVMax= 3.04D-06 SCF Done: E(UB97D) = -8421.22579175 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403781485785D+03 PE=-4.202188557240D+04 EE= 1.418951147555D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 08:20:13 2017, MaxMem= 2147483648 cpu: 7580.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 08:20:15 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 08:20:15 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 08:22:12 2017, MaxMem= 2147483648 cpu: 935.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.24635630D-02 1.45947504D-01 3.73870785D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000357803 -0.000068555 0.000037353 2 33 -0.000100614 0.000445224 0.000054717 3 32 0.000177324 -0.000461176 0.000186214 4 6 0.000085468 -0.000374896 0.000399319 5 6 0.000275717 0.000215279 0.000272180 6 6 -0.000096150 -0.000023927 -0.000138778 7 1 0.000079259 0.000109200 -0.000050099 8 6 0.000151707 0.000226213 -0.000085129 9 1 -0.000011160 0.000001067 -0.000001867 10 6 0.000363462 -0.000070152 0.000235811 11 1 -0.000046350 0.000051969 -0.000017240 12 6 -0.000836770 -0.000207409 0.000074186 13 6 -0.000032486 -0.000046053 -0.000193539 14 1 -0.000139491 0.000197707 -0.000131115 15 6 -0.000155429 -0.000060617 0.000078518 16 1 -0.000142053 -0.000111291 0.000008596 17 1 0.000006429 -0.000013345 -0.000046761 18 1 0.000028714 -0.000061789 -0.000011528 19 6 -0.000004786 0.000081933 0.000184487 20 1 0.000010625 -0.000316998 0.000084512 21 1 -0.000014175 0.000063669 0.000026901 22 1 -0.000009100 -0.000012134 -0.000067892 23 6 0.000585580 0.000258719 0.000030574 24 1 -0.000375880 -0.000411320 -0.000046195 25 6 0.000091595 0.000356122 0.000205813 26 1 -0.000047065 -0.000322376 0.000044600 27 1 0.000085827 0.000079188 -0.000029696 28 1 0.000272765 -0.000193068 -0.000379935 29 6 -0.000091836 0.000197152 0.000021724 30 1 -0.000044429 -0.000019038 -0.000044348 31 1 0.000060949 0.000025295 0.000116392 32 1 -0.000074189 0.000036461 -0.000169793 33 6 0.000610858 0.000265617 0.000068051 34 6 -0.000759268 -0.000218341 -0.000162180 35 6 -0.000256886 -0.000023835 -0.000093895 36 1 0.000074524 0.000019641 -0.000015749 37 6 0.000195755 -0.000177171 -0.000092528 38 1 -0.000122293 -0.000003314 0.000069004 39 6 0.000105385 -0.000015927 -0.000013674 40 1 0.000017456 0.000026604 -0.000015072 41 6 0.000311927 -0.000305211 0.000216129 42 6 0.000131507 0.000085806 -0.000200173 43 1 0.000061079 0.000315756 -0.000157852 44 6 -0.000128713 -0.000079399 -0.000293231 45 1 0.000059294 0.000082978 -0.000006676 46 1 -0.000046523 -0.000058228 0.000029424 47 1 0.000040735 0.000093000 -0.000047259 48 6 -0.000049290 0.000148546 0.000325281 49 1 -0.000454174 0.000160429 -0.000091743 50 1 -0.000055432 -0.000014562 0.000028970 51 1 0.000004927 -0.000161967 0.000003223 52 6 -0.000244433 0.000153695 0.000273578 53 1 -0.000105950 -0.000063408 0.000054307 54 6 -0.000017922 0.000046034 -0.000201951 55 1 -0.000016391 -0.000066961 -0.000044975 56 1 -0.000056217 0.000042436 -0.000057802 57 1 0.000021041 -0.000035563 0.000038579 58 6 0.000146296 0.000126124 -0.000054027 59 1 -0.000264208 0.000174802 -0.000259394 60 1 0.000018591 -0.000047085 -0.000038403 61 1 -0.000008875 -0.000084109 -0.000005506 62 6 -0.000129696 -0.000092044 0.000040500 63 6 0.000121402 0.000065861 -0.000050229 64 6 0.000131898 0.000008424 0.000070817 65 1 0.000130248 0.000103215 0.000076422 66 6 0.000197409 0.000035196 0.000029749 67 1 0.000024974 0.000027186 -0.000038253 68 6 0.000124036 -0.000145168 -0.000185130 69 1 -0.000065404 -0.000068760 0.000015787 70 6 -0.000197368 0.000046273 -0.000485123 71 6 -0.000082671 0.000579781 -0.000067169 72 1 -0.000220353 0.000305196 0.000369808 73 6 -0.000267429 -0.000196236 -0.000107233 74 1 -0.000190122 -0.000054999 0.000051877 75 1 0.000040588 -0.000042634 0.000014656 76 1 -0.000065218 0.000035795 0.000020358 77 6 0.000037150 -0.000095525 0.000069326 78 1 0.000063646 0.000090190 0.000056647 79 1 0.000349927 -0.000100149 0.000100210 80 1 0.000087352 -0.000028868 0.000069511 81 6 0.000034877 0.000028221 -0.000079772 82 1 -0.000137639 0.000132812 0.000111102 83 6 0.000123640 -0.000215098 -0.000420164 84 6 0.000017429 0.000002309 0.000087309 85 6 0.000198377 -0.000064298 -0.000052889 86 1 -0.000040769 0.000017464 -0.000052761 87 6 -0.000016598 0.000047538 -0.000079965 88 1 0.000004714 -0.000007905 0.000010882 89 6 -0.000075069 0.000179047 -0.000182432 90 1 0.000055661 0.000016086 -0.000340204 91 6 0.000754874 -0.000660546 0.000330701 92 6 0.000082987 -0.000175975 0.000063769 93 1 -0.000004540 -0.000166506 -0.000031267 94 6 -0.000066914 0.000030130 -0.000122467 95 1 0.000008919 -0.000040601 -0.000018823 96 1 -0.000058970 0.000034962 0.000012895 97 1 0.000016842 -0.000066431 0.000085488 98 6 0.000024735 -0.000027868 -0.000016205 99 1 -0.000066397 0.000087569 -0.000056579 100 1 0.000006520 -0.000009699 0.000009861 101 1 0.000027173 0.000078318 0.000092852 102 6 -0.000284171 0.000217974 -0.000109511 103 1 0.000189044 0.000107244 -0.000149586 104 6 -0.000077749 -0.000312312 0.000167047 105 1 0.000153451 0.000031630 -0.000040759 106 1 0.000064602 0.000028335 0.000005529 107 1 0.000143454 -0.000072035 0.000012909 108 6 -0.000101000 0.000109665 0.000467109 109 1 -0.000103147 0.000043050 -0.000016017 110 1 -0.000025882 -0.000014914 -0.000008994 111 1 -0.000120130 -0.000141659 0.000178164 112 6 -0.000125033 0.000070093 0.000178214 113 1 0.000029711 -0.000004307 -0.000051733 114 1 -0.000199345 0.000250427 -0.000186943 115 1 -0.000063846 0.000120481 0.000058922 116 6 -0.000071644 -0.000061913 0.000110972 117 1 0.000026452 0.000004187 0.000058318 118 1 -0.000011741 -0.000046449 0.000111784 119 1 -0.000027307 0.000020799 -0.000091726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836770 RMS 0.000175083 Leave Link 716 at Sat Oct 7 08:22:12 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081589 RMS 0.000347834 Search for a local minimum. Step number 34 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34783D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 29 31 32 33 34 DE= -3.34D-04 DEPred=-4.54D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4090D-02 6.6303D-01 Trust test= 7.34D-01 RLast= 2.21D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 ITU= -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00209 0.00213 0.00229 0.00229 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00236 0.00238 0.00243 0.00251 Eigenvalues --- 0.00262 0.00314 0.00388 0.00410 0.00436 Eigenvalues --- 0.00495 0.00503 0.00730 0.00789 0.01032 Eigenvalues --- 0.01087 0.01118 0.01183 0.01246 0.01258 Eigenvalues --- 0.01275 0.01323 0.01401 0.01523 0.01645 Eigenvalues --- 0.01781 0.01822 0.01910 0.01948 0.02039 Eigenvalues --- 0.02096 0.02107 0.02115 0.02118 0.02122 Eigenvalues --- 0.02126 0.02135 0.02146 0.02153 0.02159 Eigenvalues --- 0.02162 0.02166 0.02187 0.02191 0.02197 Eigenvalues --- 0.02207 0.02226 0.02486 0.02624 0.02898 Eigenvalues --- 0.03144 0.03570 0.03633 0.03656 0.03710 Eigenvalues --- 0.03755 0.03818 0.03845 0.04033 0.04352 Eigenvalues --- 0.04785 0.04814 0.04836 0.04862 0.04867 Eigenvalues --- 0.04903 0.04925 0.04949 0.05247 0.05294 Eigenvalues --- 0.05329 0.05363 0.05384 0.05395 0.05422 Eigenvalues --- 0.05430 0.05434 0.05436 0.05445 0.05450 Eigenvalues --- 0.05451 0.05457 0.05463 0.05471 0.05477 Eigenvalues --- 0.05478 0.05498 0.05510 0.05530 0.05542 Eigenvalues --- 0.05543 0.05551 0.05559 0.05563 0.05567 Eigenvalues --- 0.05570 0.05575 0.05578 0.05581 0.05584 Eigenvalues --- 0.05588 0.05592 0.05595 0.05606 0.05649 Eigenvalues --- 0.05669 0.05786 0.05847 0.06118 0.06857 Eigenvalues --- 0.07133 0.07839 0.08181 0.10594 0.10825 Eigenvalues --- 0.11907 0.13279 0.13991 0.14398 0.14871 Eigenvalues --- 0.15077 0.15589 0.15714 0.15793 0.15905 Eigenvalues --- 0.15937 0.15969 0.15983 0.15990 0.15993 Eigenvalues --- 0.15993 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16010 0.16012 0.16022 0.16026 Eigenvalues --- 0.16031 0.16042 0.16048 0.16069 0.16088 Eigenvalues --- 0.16096 0.16100 0.16150 0.16203 0.16334 Eigenvalues --- 0.16492 0.16835 0.16870 0.17055 0.17086 Eigenvalues --- 0.17409 0.17611 0.17937 0.18119 0.18349 Eigenvalues --- 0.18393 0.18512 0.18774 0.18879 0.19384 Eigenvalues --- 0.19572 0.20836 0.21738 0.22091 0.22108 Eigenvalues --- 0.22150 0.22211 0.23377 0.23483 0.23519 Eigenvalues --- 0.23707 0.24474 0.24524 0.24682 0.24803 Eigenvalues --- 0.24901 0.24939 0.25405 0.25520 0.25911 Eigenvalues --- 0.26933 0.28027 0.28109 0.28139 0.28237 Eigenvalues --- 0.28268 0.28313 0.28328 0.28343 0.28367 Eigenvalues --- 0.28422 0.28440 0.28463 0.28514 0.28579 Eigenvalues --- 0.28599 0.28744 0.28902 0.29224 0.29442 Eigenvalues --- 0.29499 0.29714 0.29834 0.30181 0.30654 Eigenvalues --- 0.31716 0.32542 0.33440 0.33760 0.33767 Eigenvalues --- 0.33779 0.33781 0.33787 0.33790 0.33798 Eigenvalues --- 0.33803 0.33808 0.33810 0.33813 0.33816 Eigenvalues --- 0.33826 0.33829 0.33840 0.33851 0.33861 Eigenvalues --- 0.33865 0.33874 0.33879 0.33888 0.33890 Eigenvalues --- 0.33895 0.33896 0.33902 0.33912 0.33915 Eigenvalues --- 0.33922 0.33928 0.33930 0.33941 0.33952 Eigenvalues --- 0.33962 0.33976 0.34013 0.34016 0.34033 Eigenvalues --- 0.34044 0.34069 0.34085 0.34106 0.34142 Eigenvalues --- 0.34156 0.34226 0.34227 0.34297 0.34340 Eigenvalues --- 0.34368 0.34397 0.34474 0.34570 0.34708 Eigenvalues --- 0.34849 0.34883 0.34915 0.34918 0.34920 Eigenvalues --- 0.34921 0.34932 0.34977 0.35001 0.35025 Eigenvalues --- 0.35042 0.35073 0.35154 0.35239 0.35821 Eigenvalues --- 0.36698 0.37654 0.38147 0.39012 0.39569 Eigenvalues --- 0.40168 0.41123 0.42571 0.42758 0.43118 Eigenvalues --- 0.43242 0.43973 0.45164 0.45167 0.45242 Eigenvalues --- 0.45347 0.45508 0.45553 0.45566 0.45828 Eigenvalues --- 0.46593 0.46662 0.46822 0.47122 0.53299 Eigenvalues --- 0.61245 0.62133 0.70379 0.81357 1.21037 Eigenvalues --- 2.36438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-1.17406279D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.6245756121D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.68230 0.15725 0.08648 0.07397 Iteration 1 RMS(Cart)= 0.02975127 RMS(Int)= 0.00009832 Iteration 2 RMS(Cart)= 0.00027801 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000350 ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79568 0.00010 0.00315 -0.00400 -0.00086 4.79482 R2 3.78662 -0.00018 0.00091 -0.00006 0.00085 3.78747 R3 3.79781 -0.00022 0.00042 0.00006 0.00048 3.79829 R4 4.72239 0.00025 -0.00236 0.00627 0.00391 4.72630 R5 3.79756 -0.00103 -0.00125 0.00080 -0.00045 3.79711 R6 3.79464 -0.00038 -0.00178 0.00327 0.00149 3.79613 R7 2.67884 0.00007 0.00035 -0.00013 0.00022 2.67906 R8 2.68197 0.00006 -0.00026 0.00137 0.00111 2.68308 R9 2.65004 -0.00004 0.00023 -0.00047 -0.00024 2.64980 R10 2.88350 -0.00046 0.00004 -0.00056 -0.00052 2.88298 R11 2.05671 0.00010 -0.00008 0.00028 0.00021 2.05692 R12 2.63270 -0.00015 -0.00017 -0.00002 -0.00019 2.63251 R13 2.05773 0.00001 0.00002 -0.00003 -0.00001 2.05772 R14 2.62966 0.00018 -0.00009 0.00023 0.00014 2.62980 R15 2.05718 0.00000 -0.00002 0.00018 0.00016 2.05734 R16 2.65093 -0.00030 0.00002 -0.00070 -0.00068 2.65026 R17 2.88918 -0.00015 0.00004 -0.00080 -0.00076 2.88841 R18 2.07161 -0.00022 -0.00013 0.00004 -0.00009 2.07153 R19 2.91406 -0.00018 0.00020 -0.00091 -0.00072 2.91334 R20 2.91369 -0.00019 -0.00015 0.00017 0.00002 2.91371 R21 2.07500 0.00007 -0.00011 0.00033 0.00023 2.07523 R22 2.07552 0.00001 -0.00001 -0.00001 -0.00002 2.07550 R23 2.07399 -0.00003 -0.00004 -0.00005 -0.00009 2.07390 R24 2.07258 0.00029 0.00018 -0.00033 -0.00015 2.07244 R25 2.07590 0.00002 0.00001 -0.00003 -0.00002 2.07588 R26 2.07638 0.00004 0.00002 0.00013 0.00014 2.07652 R27 2.06747 -0.00033 -0.00036 0.00004 -0.00032 2.06715 R28 2.90874 -0.00002 0.00002 -0.00034 -0.00033 2.90841 R29 2.91459 0.00008 0.00020 -0.00006 0.00014 2.91473 R30 2.07614 0.00002 -0.00008 0.00041 0.00033 2.07647 R31 2.07555 -0.00006 0.00007 -0.00020 -0.00013 2.07542 R32 2.06771 0.00050 -0.00004 0.00067 0.00063 2.06834 R33 2.07457 -0.00005 0.00001 -0.00014 -0.00013 2.07444 R34 2.07640 0.00008 0.00001 0.00009 0.00010 2.07650 R35 2.07509 0.00010 0.00002 0.00003 0.00005 2.07514 R36 2.67965 0.00075 0.00039 0.00118 0.00157 2.68122 R37 2.68170 -0.00027 -0.00012 0.00068 0.00055 2.68226 R38 2.65004 0.00013 0.00019 -0.00034 -0.00015 2.64990 R39 2.88125 0.00077 0.00004 0.00102 0.00105 2.88230 R40 2.05782 -0.00002 -0.00012 0.00014 0.00002 2.05784 R41 2.63186 0.00030 -0.00014 0.00087 0.00073 2.63259 R42 2.05770 0.00000 0.00002 -0.00002 0.00000 2.05770 R43 2.63096 0.00026 -0.00010 0.00060 0.00050 2.63147 R44 2.05679 -0.00002 -0.00007 0.00004 -0.00003 2.05676 R45 2.64860 0.00007 -0.00006 0.00005 -0.00001 2.64859 R46 2.88970 -0.00041 -0.00004 0.00030 0.00026 2.88997 R47 2.05900 0.00027 -0.00037 0.00077 0.00040 2.05940 R48 2.90923 0.00014 0.00018 -0.00006 0.00012 2.90934 R49 2.91369 -0.00055 -0.00009 -0.00105 -0.00114 2.91255 R50 2.07664 -0.00009 -0.00016 0.00011 -0.00004 2.07660 R51 2.07558 -0.00004 -0.00010 0.00014 0.00004 2.07562 R52 2.06852 -0.00004 0.00033 -0.00080 -0.00047 2.06804 R53 2.07332 -0.00041 -0.00019 -0.00014 -0.00033 2.07299 R54 2.07690 -0.00001 0.00004 -0.00011 -0.00007 2.07683 R55 2.07549 0.00015 0.00009 0.00007 0.00016 2.07565 R56 2.07542 -0.00008 0.00005 -0.00022 -0.00017 2.07525 R57 2.91377 -0.00009 -0.00034 0.00006 -0.00029 2.91348 R58 2.91359 -0.00026 0.00015 -0.00093 -0.00078 2.91282 R59 2.07531 0.00006 -0.00008 0.00029 0.00021 2.07552 R60 2.07561 -0.00005 0.00003 -0.00009 -0.00006 2.07555 R61 2.07121 -0.00003 -0.00024 0.00013 -0.00011 2.07110 R62 2.07251 0.00033 0.00016 -0.00006 0.00010 2.07261 R63 2.07672 -0.00004 -0.00002 -0.00001 -0.00003 2.07668 R64 2.07610 0.00008 0.00003 0.00009 0.00011 2.07621 R65 2.67814 -0.00107 -0.00084 0.00036 -0.00047 2.67766 R66 2.68643 -0.00086 -0.00016 -0.00034 -0.00050 2.68593 R67 2.65166 0.00035 0.00013 0.00017 0.00030 2.65196 R68 2.88304 -0.00016 0.00053 -0.00087 -0.00034 2.88269 R69 2.05695 -0.00014 -0.00004 -0.00016 -0.00020 2.05675 R70 2.62899 0.00033 0.00008 0.00012 0.00019 2.62919 R71 2.05780 0.00001 -0.00002 0.00007 0.00004 2.05785 R72 2.63084 0.00003 0.00020 -0.00038 -0.00018 2.63066 R73 2.05725 -0.00006 -0.00004 -0.00002 -0.00006 2.05719 R74 2.64872 0.00013 0.00004 0.00013 0.00017 2.64889 R75 2.88773 0.00042 0.00058 -0.00046 0.00012 2.88784 R76 2.06888 0.00048 0.00021 0.00045 0.00066 2.06954 R77 2.91336 0.00034 0.00041 0.00013 0.00054 2.91390 R78 2.91329 -0.00032 0.00017 -0.00081 -0.00063 2.91265 R79 2.07598 -0.00012 -0.00014 0.00011 -0.00003 2.07595 R80 2.07198 -0.00003 0.00004 -0.00018 -0.00014 2.07184 R81 2.07147 0.00001 -0.00001 -0.00028 -0.00029 2.07118 R82 2.07258 0.00008 -0.00011 0.00001 -0.00010 2.07248 R83 2.07304 -0.00030 -0.00024 -0.00003 -0.00026 2.07278 R84 2.07564 0.00005 -0.00012 0.00031 0.00019 2.07583 R85 2.06579 0.00020 -0.00003 0.00058 0.00054 2.06633 R86 2.90883 0.00005 0.00018 -0.00024 -0.00006 2.90877 R87 2.91642 0.00018 0.00032 -0.00022 0.00010 2.91652 R88 2.67292 -0.00011 0.00008 -0.00004 0.00004 2.67296 R89 2.68104 -0.00016 -0.00070 0.00165 0.00095 2.68199 R90 2.65300 -0.00007 -0.00041 0.00062 0.00021 2.65322 R91 2.88090 0.00015 -0.00025 0.00049 0.00024 2.88114 R92 2.05747 0.00003 -0.00004 0.00007 0.00003 2.05750 R93 2.62830 0.00002 0.00027 -0.00030 -0.00002 2.62828 R94 2.05805 -0.00001 0.00003 -0.00005 -0.00002 2.05802 R95 2.63536 0.00020 -0.00020 0.00043 0.00024 2.63559 R96 2.05490 -0.00022 -0.00012 -0.00012 -0.00023 2.05466 R97 2.64653 0.00041 0.00039 -0.00018 0.00021 2.64674 R98 2.88434 0.00051 0.00006 0.00148 0.00154 2.88588 R99 2.06007 0.00013 0.00008 -0.00031 -0.00023 2.05984 R100 2.90967 -0.00007 0.00023 -0.00070 -0.00047 2.90920 R101 2.91282 0.00003 -0.00022 0.00046 0.00024 2.91306 R102 2.07602 -0.00002 0.00011 -0.00034 -0.00023 2.07578 R103 2.07573 -0.00003 -0.00004 0.00002 -0.00002 2.07571 R104 2.07017 0.00011 0.00005 0.00004 0.00009 2.07026 R105 2.07692 0.00007 0.00003 0.00011 0.00014 2.07705 R106 2.07662 0.00000 -0.00004 0.00006 0.00002 2.07664 R107 2.07516 0.00004 -0.00002 0.00007 0.00005 2.07520 R108 2.07925 -0.00014 -0.00023 0.00008 -0.00015 2.07910 R109 2.91948 -0.00038 -0.00071 0.00062 -0.00009 2.91939 R110 2.90555 0.00035 0.00061 -0.00058 0.00003 2.90558 R111 2.07679 0.00003 0.00008 -0.00016 -0.00008 2.07671 R112 2.07677 -0.00004 0.00008 -0.00016 -0.00008 2.07669 R113 2.07554 -0.00003 0.00013 -0.00050 -0.00037 2.07517 R114 2.07497 -0.00011 0.00021 -0.00073 -0.00053 2.07444 R115 2.07461 0.00001 -0.00002 0.00007 0.00005 2.07466 R116 2.07598 -0.00015 -0.00023 0.00018 -0.00005 2.07593 R117 2.07568 -0.00004 0.00010 -0.00031 -0.00021 2.07547 R118 2.06859 0.00033 0.00012 0.00016 0.00028 2.06887 R119 2.07638 -0.00012 -0.00002 -0.00012 -0.00014 2.07624 R120 2.07462 -0.00001 0.00000 -0.00002 -0.00003 2.07459 R121 2.07646 0.00005 0.00000 0.00009 0.00010 2.07656 R122 2.07520 -0.00003 -0.00008 0.00004 -0.00005 2.07515 A1 2.00857 0.00156 -0.00033 0.00556 0.00524 2.01381 A2 1.60503 -0.00018 -0.00296 0.00517 0.00221 1.60724 A3 1.75945 -0.00268 -0.00019 -0.00351 -0.00370 1.75575 A4 2.06294 0.00129 0.00060 -0.00099 -0.00039 2.06255 A5 1.67327 0.00080 0.00002 0.00641 0.00643 1.67970 A6 1.72880 -0.00273 -0.00177 -0.00355 -0.00532 1.72347 A7 1.63821 -0.00035 0.00104 0.00171 0.00276 1.64097 A8 2.14459 0.00083 0.00094 0.00001 0.00096 2.14555 A9 2.04470 -0.00076 -0.00073 0.00057 -0.00015 2.04455 A10 2.09265 -0.00005 -0.00039 -0.00016 -0.00054 2.09211 A11 2.07323 -0.00002 0.00002 0.00006 0.00009 2.07331 A12 2.15679 0.00088 0.00041 0.00169 0.00211 2.15890 A13 2.05317 -0.00085 -0.00048 -0.00174 -0.00220 2.05096 A14 2.07633 -0.00011 0.00020 -0.00078 -0.00058 2.07575 A15 2.11999 0.00001 0.00012 -0.00004 0.00007 2.12007 A16 2.08679 0.00010 -0.00032 0.00081 0.00049 2.08729 A17 2.09972 -0.00002 0.00010 -0.00016 -0.00006 2.09966 A18 2.08161 0.00004 -0.00026 0.00048 0.00022 2.08183 A19 2.10147 -0.00002 0.00015 -0.00033 -0.00018 2.10129 A20 2.09147 -0.00004 -0.00011 0.00029 0.00017 2.09164 A21 2.11850 -0.00006 0.00019 -0.00045 -0.00026 2.11824 A22 2.07319 0.00010 -0.00008 0.00016 0.00008 2.07328 A23 2.07466 0.00009 0.00019 0.00013 0.00031 2.07497 A24 2.16592 -0.00066 0.00010 -0.00022 -0.00012 2.16581 A25 2.04150 0.00057 -0.00030 -0.00003 -0.00032 2.04117 A26 1.89597 0.00025 0.00036 0.00072 0.00108 1.89705 A27 1.96156 -0.00040 0.00099 -0.00420 -0.00321 1.95835 A28 1.94350 -0.00011 -0.00106 0.00244 0.00137 1.94487 A29 1.84873 0.00002 -0.00044 0.00151 0.00107 1.84980 A30 1.87859 -0.00017 0.00014 0.00055 0.00068 1.87927 A31 1.93081 0.00042 0.00002 -0.00083 -0.00081 1.93000 A32 1.94699 -0.00015 -0.00005 -0.00033 -0.00038 1.94661 A33 1.91247 0.00002 -0.00003 0.00010 0.00007 1.91254 A34 1.93652 -0.00007 0.00015 -0.00066 -0.00051 1.93601 A35 1.88239 0.00009 -0.00018 0.00065 0.00047 1.88286 A36 1.88799 0.00007 0.00006 -0.00009 -0.00003 1.88796 A37 1.89595 0.00005 0.00004 0.00037 0.00042 1.89637 A38 1.94436 -0.00020 -0.00025 0.00111 0.00086 1.94522 A39 1.92725 -0.00004 -0.00006 -0.00046 -0.00052 1.92673 A40 1.92272 0.00012 -0.00003 0.00027 0.00024 1.92296 A41 1.88814 0.00013 0.00028 -0.00043 -0.00015 1.88799 A42 1.88628 0.00002 -0.00011 -0.00012 -0.00022 1.88605 A43 1.89369 -0.00002 0.00018 -0.00041 -0.00023 1.89346 A44 1.89755 0.00020 0.00059 -0.00017 0.00042 1.89797 A45 1.96396 0.00027 -0.00012 0.00077 0.00064 1.96460 A46 1.93095 -0.00059 -0.00015 -0.00092 -0.00107 1.92988 A47 1.87266 -0.00052 -0.00081 -0.00091 -0.00173 1.87093 A48 1.85603 0.00021 0.00028 0.00100 0.00128 1.85731 A49 1.93807 0.00043 0.00023 0.00025 0.00048 1.93856 A50 1.92887 0.00050 0.00133 -0.00083 0.00051 1.92937 A51 1.92091 -0.00021 -0.00026 -0.00067 -0.00093 1.91998 A52 1.93644 -0.00005 -0.00094 0.00208 0.00114 1.93758 A53 1.88712 -0.00013 -0.00020 0.00006 -0.00014 1.88697 A54 1.89609 -0.00013 0.00017 -0.00027 -0.00011 1.89598 A55 1.89327 0.00002 -0.00011 -0.00041 -0.00051 1.89275 A56 1.93487 -0.00001 -0.00005 -0.00017 -0.00022 1.93465 A57 1.91781 0.00014 0.00024 0.00038 0.00061 1.91842 A58 1.93845 -0.00022 -0.00026 -0.00018 -0.00045 1.93800 A59 1.89763 -0.00004 0.00003 -0.00022 -0.00018 1.89744 A60 1.88792 0.00005 -0.00016 0.00009 -0.00007 1.88785 A61 1.88589 0.00009 0.00021 0.00011 0.00032 1.88620 A62 2.15007 -0.00093 0.00133 -0.00063 0.00071 2.15078 A63 2.04004 0.00064 -0.00152 0.00051 -0.00100 2.03904 A64 2.09306 0.00029 0.00016 0.00012 0.00030 2.09336 A65 2.07135 -0.00028 -0.00025 -0.00023 -0.00047 2.07088 A66 2.16644 0.00021 0.00005 0.00125 0.00131 2.16775 A67 2.04491 0.00008 0.00010 -0.00102 -0.00091 2.04400 A68 2.07265 0.00000 0.00027 -0.00076 -0.00049 2.07216 A69 2.12123 -0.00003 0.00017 0.00004 0.00022 2.12145 A70 2.08930 0.00003 -0.00045 0.00072 0.00028 2.08957 A71 2.09999 -0.00004 -0.00004 0.00004 0.00000 2.09999 A72 2.08270 0.00010 0.00013 0.00009 0.00023 2.08292 A73 2.09992 -0.00006 -0.00003 -0.00015 -0.00018 2.09975 A74 2.08872 0.00002 -0.00022 0.00057 0.00035 2.08906 A75 2.11564 0.00000 -0.00006 -0.00006 -0.00011 2.11553 A76 2.07871 -0.00002 0.00028 -0.00048 -0.00020 2.07851 A77 2.07674 -0.00005 0.00021 -0.00012 0.00009 2.07683 A78 2.15171 -0.00048 -0.00138 0.00037 -0.00101 2.15070 A79 2.05471 0.00054 0.00117 -0.00024 0.00094 2.05565 A80 1.89609 0.00007 0.00009 0.00151 0.00159 1.89768 A81 1.96153 0.00002 0.00113 -0.00137 -0.00024 1.96129 A82 1.93408 0.00023 -0.00145 0.00252 0.00107 1.93515 A83 1.86841 0.00007 -0.00056 0.00111 0.00055 1.86896 A84 1.86122 -0.00007 0.00013 -0.00072 -0.00060 1.86063 A85 1.93800 -0.00032 0.00063 -0.00295 -0.00232 1.93568 A86 1.93625 -0.00006 0.00089 -0.00187 -0.00097 1.93528 A87 1.91635 0.00010 -0.00047 0.00105 0.00058 1.91693 A88 1.93582 -0.00004 0.00019 -0.00050 -0.00030 1.93551 A89 1.88709 -0.00003 -0.00063 0.00103 0.00040 1.88749 A90 1.89665 0.00008 -0.00008 0.00076 0.00067 1.89732 A91 1.89039 -0.00005 0.00007 -0.00041 -0.00034 1.89005 A92 1.92491 -0.00010 -0.00080 0.00153 0.00073 1.92564 A93 1.91982 -0.00008 0.00020 -0.00079 -0.00059 1.91922 A94 1.94164 0.00001 -0.00022 0.00037 0.00015 1.94179 A95 1.89352 0.00001 0.00011 -0.00063 -0.00052 1.89300 A96 1.89497 0.00012 0.00022 0.00019 0.00041 1.89537 A97 1.88787 0.00005 0.00053 -0.00073 -0.00020 1.88767 A98 1.89291 0.00013 -0.00002 -0.00008 -0.00010 1.89282 A99 1.95446 -0.00010 0.00119 -0.00048 0.00070 1.95516 A100 1.94463 -0.00034 -0.00080 0.00027 -0.00053 1.94410 A101 1.85656 -0.00004 -0.00022 -0.00027 -0.00049 1.85607 A102 1.87727 -0.00013 -0.00011 -0.00121 -0.00132 1.87594 A103 1.93372 0.00049 -0.00005 0.00166 0.00161 1.93532 A104 1.94354 -0.00002 0.00082 -0.00090 -0.00008 1.94346 A105 1.91530 -0.00009 -0.00035 0.00013 -0.00022 1.91508 A106 1.94048 0.00008 -0.00029 0.00045 0.00016 1.94064 A107 1.88286 0.00007 -0.00021 0.00066 0.00045 1.88332 A108 1.89069 -0.00004 0.00016 0.00005 0.00022 1.89091 A109 1.88918 0.00000 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3.12463 D194 -0.06285 -0.00004 0.00001 0.00086 0.00087 -0.06197 D195 -0.02150 0.00019 0.00735 0.00044 0.00779 -0.01371 D196 -2.09654 0.00040 0.00775 0.00026 0.00800 -2.08854 D197 2.01171 0.00011 0.00664 0.00088 0.00752 2.01923 D198 -3.11531 0.00025 0.00749 0.00021 0.00770 -3.10762 D199 1.09283 0.00046 0.00788 0.00003 0.00791 1.10074 D200 -1.08211 0.00016 0.00677 0.00066 0.00743 -1.07468 D201 -1.18559 0.00020 0.00187 -0.00813 -0.00626 -1.19185 D202 3.00335 0.00020 0.00194 -0.00785 -0.00591 2.99744 D203 0.92103 0.00027 0.00182 -0.00742 -0.00560 0.91544 D204 3.02125 0.00003 0.00243 -0.00946 -0.00703 3.01423 D205 0.92701 0.00003 0.00250 -0.00918 -0.00668 0.92034 D206 -1.15531 0.00010 0.00238 -0.00875 -0.00637 -1.16167 D207 0.98788 -0.00029 0.00265 -0.01119 -0.00854 0.97934 D208 -1.10636 -0.00029 0.00272 -0.01091 -0.00819 -1.11455 D209 3.09451 -0.00022 0.00260 -0.01048 -0.00788 3.08663 D210 -1.13990 0.00024 -0.00519 -0.00462 -0.00981 -1.14971 D211 3.04757 0.00010 -0.00513 -0.00570 -0.01083 3.03674 D212 0.96000 0.00018 -0.00500 -0.00480 -0.00980 0.95020 D213 0.94930 -0.00001 -0.00573 -0.00447 -0.01020 0.93910 D214 -1.14641 -0.00015 -0.00567 -0.00555 -0.01123 -1.15763 D215 3.04921 -0.00007 -0.00554 -0.00466 -0.01020 3.03901 D216 2.96874 -0.00017 -0.00542 -0.00447 -0.00989 2.95885 D217 0.87303 -0.00031 -0.00537 -0.00555 -0.01091 0.86211 D218 -1.21454 -0.00023 -0.00523 -0.00465 -0.00988 -1.22443 D219 3.12084 -0.00002 0.00348 -0.00286 0.00062 3.12145 D220 1.02525 0.00007 0.00345 -0.00253 0.00093 1.02618 D221 -1.07999 -0.00001 0.00330 -0.00286 0.00044 -1.07955 D222 1.02923 0.00000 0.00414 -0.00378 0.00036 1.02959 D223 -1.06636 0.00009 0.00412 -0.00344 0.00067 -1.06568 D224 3.11159 0.00001 0.00396 -0.00378 0.00019 3.11177 D225 -0.99226 -0.00001 0.00485 -0.00433 0.00053 -0.99173 D226 -3.08784 0.00008 0.00483 -0.00399 0.00083 -3.08701 D227 1.09010 -0.00001 0.00467 -0.00433 0.00035 1.09045 D228 -0.98244 0.00015 0.00032 0.00051 0.00083 -0.98161 D229 -3.08079 0.00013 0.00041 0.00002 0.00043 -3.08036 D230 1.11613 0.00011 0.00041 -0.00001 0.00040 1.11653 D231 1.08077 0.00006 -0.00038 0.00124 0.00085 1.08162 D232 -1.01758 0.00004 -0.00028 0.00074 0.00046 -1.01712 D233 -3.10385 0.00002 -0.00029 0.00072 0.00043 -3.10342 D234 3.11487 -0.00015 -0.00079 0.00125 0.00046 3.11533 D235 1.01652 -0.00018 -0.00069 0.00075 0.00006 1.01659 D236 -1.06975 -0.00019 -0.00069 0.00073 0.00004 -1.06971 D237 -3.09305 -0.00001 -0.00195 0.00214 0.00019 -3.09285 D238 0.08470 0.00007 -0.00231 0.00361 0.00130 0.08600 D239 0.04369 -0.00011 -0.00351 0.00499 0.00148 0.04517 D240 -3.06175 -0.00004 -0.00387 0.00646 0.00258 -3.05916 D241 3.09819 0.00016 0.00426 -0.00304 0.00122 3.09941 D242 -0.08341 0.00004 0.00059 -0.00478 -0.00419 -0.08759 D243 -0.03872 0.00027 0.00576 -0.00579 -0.00002 -0.03874 D244 3.06287 0.00014 0.00209 -0.00753 -0.00543 3.05744 D245 3.12805 0.00006 -0.00008 0.00107 0.00099 3.12904 D246 -0.01640 -0.00007 -0.00072 -0.00068 -0.00139 -0.01780 D247 -0.04723 -0.00001 0.00024 -0.00028 -0.00004 -0.04726 D248 3.09150 -0.00014 -0.00040 -0.00202 -0.00242 3.08909 D249 -0.03111 0.00001 -0.00017 -0.00278 -0.00295 -0.03406 D250 -2.08596 0.00001 -0.00014 -0.00204 -0.00218 -2.08813 D251 2.00802 0.00005 -0.00046 -0.00187 -0.00233 2.00569 D252 -3.13698 0.00009 -0.00052 -0.00135 -0.00187 -3.13885 D253 1.09136 0.00008 -0.00049 -0.00060 -0.00110 1.09026 D254 -1.09785 0.00012 -0.00081 -0.00043 -0.00125 -1.09910 D255 3.13420 0.00009 0.00228 -0.00172 0.00056 3.13476 D256 -0.01573 0.00012 0.00263 -0.00280 -0.00016 -0.01590 D257 -0.01028 -0.00004 0.00164 -0.00348 -0.00184 -0.01212 D258 3.12297 -0.00002 0.00199 -0.00456 -0.00257 3.12041 D259 -3.12726 -0.00001 0.00050 0.00049 0.00099 -3.12626 D260 0.02100 0.00004 -0.00028 0.00196 0.00168 0.02268 D261 0.00601 0.00001 0.00085 -0.00058 0.00027 0.00628 D262 -3.12892 0.00006 0.00007 0.00089 0.00096 -3.12797 D263 0.00606 -0.00023 -0.00387 0.00229 -0.00158 0.00449 D264 -3.09638 -0.00006 -0.00028 0.00405 0.00378 -3.09260 D265 -3.12885 -0.00017 -0.00465 0.00377 -0.00088 -3.12972 D266 0.05189 0.00000 -0.00106 0.00553 0.00448 0.05637 D267 0.56684 0.00017 -0.00559 0.02976 0.02417 0.59101 D268 -1.46148 0.00027 -0.00330 0.02704 0.02374 -1.43774 D269 2.63693 0.00030 -0.00673 0.03136 0.02462 2.66155 D270 -2.61502 0.00000 -0.00929 0.02797 0.01868 -2.59634 D271 1.63985 0.00011 -0.00700 0.02525 0.01825 1.65810 D272 -0.54492 0.00014 -0.01043 0.02957 0.01913 -0.52579 D273 -1.05615 0.00008 0.00290 -0.00843 -0.00554 -1.06168 D274 3.13953 0.00009 0.00287 -0.00834 -0.00546 3.13407 D275 1.05037 0.00012 0.00301 -0.00832 -0.00532 1.04506 D276 -3.12946 -0.00004 0.00314 -0.00851 -0.00538 -3.13483 D277 1.06622 -0.00003 0.00311 -0.00841 -0.00530 1.06092 D278 -1.02294 0.00000 0.00325 -0.00840 -0.00515 -1.02809 D279 1.12647 -0.00009 0.00329 -0.00878 -0.00549 1.12098 D280 -0.96104 -0.00008 0.00327 -0.00868 -0.00541 -0.96645 D281 -3.05020 -0.00005 0.00340 -0.00867 -0.00526 -3.05546 D282 -0.99146 0.00005 -0.00026 -0.00437 -0.00463 -0.99609 D283 -3.08306 0.00000 -0.00022 -0.00493 -0.00515 -3.08821 D284 1.10703 0.00000 -0.00019 -0.00498 -0.00517 1.10186 D285 1.06750 0.00006 -0.00041 -0.00398 -0.00439 1.06310 D286 -1.02410 0.00001 -0.00037 -0.00454 -0.00491 -1.02901 D287 -3.11720 0.00001 -0.00034 -0.00459 -0.00493 -3.12213 D288 3.09548 -0.00004 -0.00018 -0.00513 -0.00531 3.09017 D289 1.00388 -0.00009 -0.00014 -0.00568 -0.00583 0.99805 D290 -1.08922 -0.00009 -0.00011 -0.00573 -0.00585 -1.09506 D291 -1.11926 -0.00032 0.00387 -0.00250 0.00137 -1.11789 D292 3.06925 -0.00034 0.00294 -0.00080 0.00214 3.07139 D293 0.96866 -0.00037 0.00329 -0.00240 0.00088 0.96955 D294 3.12770 0.00010 0.00561 -0.00340 0.00221 3.12991 D295 1.03303 0.00009 0.00468 -0.00170 0.00298 1.03601 D296 -1.06756 0.00006 0.00503 -0.00331 0.00172 -1.06584 D297 1.10075 0.00035 0.00637 -0.00251 0.00386 1.10461 D298 -0.99392 0.00033 0.00544 -0.00081 0.00463 -0.98929 D299 -3.09451 0.00031 0.00579 -0.00241 0.00337 -3.09114 D300 -0.91267 0.00002 0.00742 -0.00370 0.00372 -0.90895 D301 -3.00951 0.00004 0.00808 -0.00475 0.00332 -3.00619 D302 1.19909 0.00012 0.00790 -0.00378 0.00412 1.20321 D303 1.16763 0.00002 0.00683 -0.00361 0.00322 1.17085 D304 -0.92920 0.00004 0.00748 -0.00466 0.00282 -0.92638 D305 -3.00379 0.00012 0.00731 -0.00369 0.00362 -3.00017 D306 -3.08514 -0.00004 0.00616 -0.00437 0.00180 -3.08334 D307 1.10121 -0.00002 0.00681 -0.00542 0.00140 1.10261 D308 -0.97338 0.00006 0.00663 -0.00445 0.00219 -0.97118 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.146355 0.001800 NO RMS Displacement 0.029798 0.001200 NO Predicted change in Energy=-1.267662D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 08:22:13 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.22D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.900631 -0.464052 0.734576 2 33 0 -1.753936 -0.038279 0.520275 3 32 0 0.094268 -0.692569 -1.032562 4 6 0 3.666294 -1.290975 0.270231 5 6 0 3.788813 -2.423212 -0.574103 6 6 0 5.071395 -2.883991 -0.904061 7 1 0 5.168561 -3.734913 -1.575824 8 6 0 6.215763 -2.287564 -0.379349 9 1 0 7.202695 -2.658381 -0.651676 10 6 0 6.082745 -1.237703 0.524381 11 1 0 6.969182 -0.798735 0.979134 12 6 0 4.822736 -0.730933 0.874299 13 6 0 2.597437 -3.182490 -1.149952 14 1 0 1.685160 -2.835330 -0.651058 15 6 0 2.682669 -4.696740 -0.873289 16 1 0 3.526333 -5.156738 -1.404891 17 1 0 1.761015 -5.185978 -1.216037 18 1 0 2.806151 -4.892855 0.199424 19 6 0 2.435733 -2.915645 -2.659921 20 1 0 2.311815 -1.845874 -2.867174 21 1 0 1.555414 -3.444434 -3.049977 22 1 0 3.323084 -3.267582 -3.204180 23 6 0 4.787245 0.357111 1.947220 24 1 0 3.746152 0.642312 2.124359 25 6 0 5.541770 1.629677 1.522965 26 1 0 6.603803 1.408196 1.348509 27 1 0 5.476607 2.387027 2.315658 28 1 0 5.117135 2.050513 0.606151 29 6 0 5.324639 -0.185409 3.287335 30 1 0 4.761680 -1.073274 3.603288 31 1 0 5.234667 0.584666 4.066008 32 1 0 6.383717 -0.463340 3.203869 33 6 0 2.247692 1.452223 0.237165 34 6 0 2.910555 1.837871 -0.956569 35 6 0 3.194779 3.196002 -1.159158 36 1 0 3.713205 3.492041 -2.069894 37 6 0 2.832656 4.163785 -0.224805 38 1 0 3.079495 5.210752 -0.393948 39 6 0 2.115654 3.784872 0.907195 40 1 0 1.789803 4.542337 1.617592 41 6 0 1.788842 2.442728 1.144371 42 6 0 3.300433 0.872325 -2.071060 43 1 0 3.025550 -0.138464 -1.770416 44 6 0 4.816500 0.867973 -2.338949 45 1 0 5.157295 1.856299 -2.677518 46 1 0 5.054186 0.136930 -3.123484 47 1 0 5.371648 0.595559 -1.436048 48 6 0 2.514775 1.177050 -3.361544 49 1 0 1.436832 1.077821 -3.183920 50 1 0 2.803648 0.470652 -4.152354 51 1 0 2.718361 2.194885 -3.720733 52 6 0 0.942919 2.122280 2.377457 53 1 0 0.637933 1.068589 2.325448 54 6 0 -0.357822 2.949018 2.416951 55 1 0 -0.147567 4.019492 2.544171 56 1 0 -0.978207 2.623850 3.262958 57 1 0 -0.938253 2.818565 1.496486 58 6 0 1.751036 2.306867 3.676986 59 1 0 2.634396 1.656955 3.691534 60 1 0 1.130138 2.067126 4.551437 61 1 0 2.091177 3.347336 3.770998 62 6 0 -2.970113 1.462957 -0.031688 63 6 0 -2.601295 2.471033 -0.956636 64 6 0 -3.575790 3.387992 -1.379667 65 1 0 -3.300799 4.141158 -2.115671 66 6 0 -4.871863 3.358852 -0.874617 67 1 0 -5.614600 4.075440 -1.222025 68 6 0 -5.199287 2.423730 0.103255 69 1 0 -6.196965 2.424313 0.538829 70 6 0 -4.266394 1.478203 0.551070 71 6 0 -1.199556 2.640247 -1.534136 72 1 0 -0.512183 1.967016 -1.011036 73 6 0 -0.660742 4.068353 -1.315365 74 1 0 -1.218420 4.800895 -1.914684 75 1 0 0.394895 4.107942 -1.608772 76 1 0 -0.733369 4.358872 -0.261048 77 6 0 -1.161859 2.280272 -3.032347 78 1 0 -1.363535 1.214332 -3.193185 79 1 0 -0.174705 2.509808 -3.451822 80 1 0 -1.914443 2.860422 -3.583447 81 6 0 -4.707828 0.562695 1.692261 82 1 0 -3.878324 -0.096349 1.962870 83 6 0 -2.960966 -1.584417 0.086779 84 6 0 -3.576495 -1.711238 -1.180410 85 6 0 -4.455251 -2.784734 -1.396444 86 1 0 -4.940608 -2.879832 -2.366410 87 6 0 -4.709152 -3.724125 -0.402725 88 1 0 -5.399026 -4.546310 -0.587482 89 6 0 -4.066271 -3.613695 0.830030 90 1 0 -4.258335 -4.359587 1.597453 91 6 0 -3.187488 -2.556064 1.096162 92 6 0 -3.312503 -0.777302 -2.356241 93 1 0 -2.614867 -0.003980 -2.034641 94 6 0 -4.588112 -0.054393 -2.825532 95 1 0 -5.346461 -0.774810 -3.160964 96 1 0 -4.353464 0.612248 -3.666397 97 1 0 -5.010680 0.548244 -2.014073 98 6 0 -2.632684 -1.533706 -3.514688 99 1 0 -1.697210 -1.999950 -3.174703 100 1 0 -2.399358 -0.837630 -4.332394 101 1 0 -3.284534 -2.323531 -3.911174 102 6 0 -2.453184 -2.504377 2.434177 103 1 0 -2.299802 -1.445681 2.691282 104 6 0 -1.054543 -3.143053 2.284037 105 1 0 -1.153709 -4.209430 2.037666 106 1 0 -0.483971 -3.050700 3.218693 107 1 0 -0.485186 -2.657828 1.480121 108 6 0 -3.217085 -3.139833 3.607534 109 1 0 -4.234490 -2.735397 3.687346 110 1 0 -2.684444 -2.936689 4.545794 111 1 0 -3.288264 -4.230669 3.498939 112 6 0 -5.895563 -0.331772 1.294126 113 1 0 -6.170126 -0.988137 2.130810 114 1 0 -5.642798 -0.956899 0.431626 115 1 0 -6.771414 0.281059 1.040228 116 6 0 -5.032763 1.388786 2.954773 117 1 0 -4.174159 2.005402 3.251098 118 1 0 -5.288147 0.716667 3.785765 119 1 0 -5.887676 2.055550 2.780356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762621 0.0415570 0.0371891 Leave Link 202 at Sat Oct 7 08:22:14 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11002.4791723375 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3338098074 Hartrees. Nuclear repulsion after empirical dispersion term = 11002.1453625301 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 08:22:14 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.83D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.99D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8351676007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1534 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 08:29:38 2017, MaxMem= 2147483648 cpu: 3546.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 08:29:38 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000734 0.000362 0.001600 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26511446653 Leave Link 401 at Sat Oct 7 08:30:21 2017, MaxMem= 2147483648 cpu: 341.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22200359927 DIIS: error= 4.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22200359927 IErMin= 1 ErrMin= 4.82D-04 ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-03 BMatP= 5.43D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.428 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=4.02D-03 OVMax= 7.69D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.45D-05 CP: 1.00D+00 E= -8421.22392108519 Delta-E= -0.001917485926 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22392108519 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-05 BMatP= 5.43D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-02 0.991D+00 Coeff: 0.942D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.77D-03 DE=-1.92D-03 OVMax= 1.30D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 9.68D-01 E= -8421.22383226057 Delta-E= 0.000088824621 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22392108519 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 5.35D-05 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.927D-03 0.727D+00 0.274D+00 Coeff-En: 0.000D+00 0.816D+00 0.184D+00 Coeff: -0.449D-03 0.772D+00 0.228D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=2.89D-03 DE= 8.88D-05 OVMax= 1.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.20D-06 CP: 1.00D+00 9.93D-01 2.86D-01 E= -8421.22392920763 Delta-E= -0.000096947060 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22392920763 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 5.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.496D+00 0.176D+00 0.330D+00 Coeff: -0.172D-02 0.496D+00 0.176D+00 0.330D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=8.94D-04 DE=-9.69D-05 OVMax= 4.62D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22590817852 Delta-E= -0.001978970889 Rises=F Damp=F DIIS: error= 3.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22590817852 IErMin= 1 ErrMin= 3.41D-05 ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-05 BMatP= 4.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=8.94D-04 DE=-1.98D-03 OVMax= 7.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -8421.22589225196 Delta-E= 0.000015926558 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22590817852 IErMin= 1 ErrMin= 3.41D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 4.91D-05 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.598D+00 0.402D+00 Coeff-En: 0.732D+00 0.268D+00 Coeff: 0.668D+00 0.332D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=2.63D-03 DE= 1.59D-05 OVMax= 1.34D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 1.00D+00 9.24D-01 E= -8421.22590112464 Delta-E= -0.000008872681 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22590817852 IErMin= 1 ErrMin= 3.41D-05 ErrMax= 8.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 4.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-01 0.421D+00 0.504D+00 Coeff: 0.753D-01 0.421D+00 0.504D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.66D-03 DE=-8.87D-06 OVMax= 8.40D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 9.94D-01 4.40D-01 E= -8421.22591571789 Delta-E= -0.000014593250 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22591571789 IErMin= 4 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 4.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-02 0.300D+00 0.411D+00 0.292D+00 Coeff: -0.305D-02 0.300D+00 0.411D+00 0.292D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.72D-04 DE=-1.46D-05 OVMax= 2.17D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 9.90D-01 5.69D-01 4.88D-01 E= -8421.22592012843 Delta-E= -0.000004410533 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22592012843 IErMin= 5 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.157D+00 0.217D+00 0.182D+00 0.450D+00 Coeff: -0.569D-02 0.157D+00 0.217D+00 0.182D+00 0.450D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=5.24D-05 DE=-4.41D-06 OVMax= 1.24D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 9.92D-01 5.64D-01 5.01D-01 9.13D-01 E= -8421.22592019986 Delta-E= -0.000000071435 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22592019986 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.468D-01 0.642D-01 0.688D-01 0.327D+00 0.497D+00 Coeff: -0.347D-02 0.468D-01 0.642D-01 0.688D-01 0.327D+00 0.497D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.90D-05 DE=-7.14D-08 OVMax= 4.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 9.94D-01 5.65D-01 5.09D-01 9.52D-01 CP: 9.52D-01 E= -8421.22592021620 Delta-E= -0.000000016335 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22592021620 IErMin= 7 ErrMin= 7.19D-07 ErrMax= 7.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.361D-02 0.382D-02 0.144D-01 0.137D+00 0.322D+00 Coeff-Com: 0.521D+00 Coeff: -0.121D-02 0.361D-02 0.382D-02 0.144D-01 0.137D+00 0.322D+00 Coeff: 0.521D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=2.14D-05 DE=-1.63D-08 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.54D-08 CP: 1.00D+00 9.94D-01 5.66D-01 5.19D-01 9.80D-01 CP: 9.94D-01 8.64D-01 E= -8421.22592021798 Delta-E= -0.000000001783 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22592021798 IErMin= 8 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03-0.530D-02-0.845D-02-0.642D-03 0.476D-01 0.156D+00 Coeff-Com: 0.402D+00 0.409D+00 Coeff: -0.346D-03-0.530D-02-0.845D-02-0.642D-03 0.476D-01 0.156D+00 Coeff: 0.402D+00 0.409D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=8.36D-06 DE=-1.78D-09 OVMax= 1.22D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 9.94D-01 5.66D-01 5.21D-01 9.95D-01 CP: 1.01D+00 9.11D-01 7.77D-01 E= -8421.22592021842 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22592021842 IErMin= 9 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-04-0.455D-02-0.701D-02-0.349D-02 0.520D-02 0.419D-01 Coeff-Com: 0.173D+00 0.286D+00 0.508D+00 Coeff: 0.190D-04-0.455D-02-0.701D-02-0.349D-02 0.520D-02 0.419D-01 Coeff: 0.173D+00 0.286D+00 0.508D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.91D-06 DE=-4.37D-10 OVMax= 4.49D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 9.95D-01 5.66D-01 5.22D-01 9.98D-01 CP: 1.02D+00 9.34D-01 8.34D-01 7.68D-01 E= -8421.22592021784 Delta-E= 0.000000000575 Rises=F Damp=F DIIS: error= 6.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22592021842 IErMin=10 ErrMin= 6.94D-08 ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-04-0.196D-02-0.308D-02-0.210D-02-0.512D-02-0.917D-03 Coeff-Com: 0.407D-01 0.112D+00 0.348D+00 0.512D+00 Coeff: 0.684D-04-0.196D-02-0.308D-02-0.210D-02-0.512D-02-0.917D-03 Coeff: 0.407D-01 0.112D+00 0.348D+00 0.512D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=1.43D-06 DE= 5.75D-10 OVMax= 2.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.64D-09 CP: 1.00D+00 9.95D-01 5.66D-01 5.22D-01 1.00D+00 CP: 1.02D+00 9.44D-01 8.43D-01 8.70D-01 8.93D-01 E= -8421.22592021907 Delta-E= -0.000000001226 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22592021907 IErMin=10 ErrMin= 6.94D-08 ErrMax= 7.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04-0.548D-03-0.951D-03-0.895D-03-0.526D-02-0.996D-02 Coeff-Com: -0.752D-02 0.218D-01 0.157D+00 0.398D+00 0.448D+00 Coeff: 0.532D-04-0.548D-03-0.951D-03-0.895D-03-0.526D-02-0.996D-02 Coeff: -0.752D-02 0.218D-01 0.157D+00 0.398D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=4.16D-07 DE=-1.23D-09 OVMax= 9.29D-07 SCF Done: E(UB97D) = -8421.22592022 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403776958917D+03 PE=-4.201143347817D+04 EE= 1.418428523650D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 08:46:38 2017, MaxMem= 2147483648 cpu: 7788.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 08:46:40 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 08:46:40 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 08:48:36 2017, MaxMem= 2147483648 cpu: 932.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.60036456D-02 1.38999954D-01 1.48109833D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000035777 -0.000165150 -0.000168335 2 33 -0.000063691 0.000510213 0.000197265 3 32 0.000228710 -0.000175629 0.000161908 4 6 -0.000126590 -0.000265186 0.000116762 5 6 0.000163295 0.000122350 0.000527623 6 6 -0.000315583 -0.000145037 -0.000155402 7 1 -0.000052617 -0.000099318 -0.000022656 8 6 0.000036034 0.000230482 -0.000144464 9 1 -0.000021293 0.000004074 -0.000007593 10 6 0.000207869 -0.000009853 0.000057847 11 1 -0.000007277 0.000091568 -0.000035334 12 6 -0.000302224 0.000001025 -0.000010854 13 6 0.000065562 -0.000164373 -0.000287241 14 1 -0.000001662 0.000088162 -0.000109615 15 6 0.000017164 0.000194424 0.000080147 16 1 0.000070552 -0.000032696 0.000060408 17 1 0.000004819 0.000041333 -0.000006522 18 1 -0.000008935 -0.000010835 0.000003474 19 6 0.000000634 0.000037512 0.000127860 20 1 0.000028669 -0.000293543 0.000100255 21 1 0.000002399 0.000049367 0.000015873 22 1 0.000015939 -0.000000688 -0.000019622 23 6 0.000589813 0.000053370 -0.000174328 24 1 -0.000040884 -0.000206235 -0.000056816 25 6 -0.000029004 0.000182769 0.000068723 26 1 0.000042032 -0.000266646 0.000037001 27 1 0.000009127 0.000006025 0.000005865 28 1 0.000258629 -0.000025772 -0.000250602 29 6 0.000033181 0.000096153 0.000079718 30 1 -0.000025953 -0.000007747 -0.000018087 31 1 0.000023341 0.000001125 0.000071679 32 1 -0.000033012 0.000017251 -0.000148180 33 6 0.000312834 0.000096444 0.000028700 34 6 -0.000298866 0.000043322 0.000058295 35 6 -0.000149597 -0.000146076 0.000164557 36 1 0.000064547 -0.000058250 0.000080174 37 6 0.000196349 0.000023746 -0.000034920 38 1 -0.000056526 0.000003390 0.000026481 39 6 -0.000084540 0.000005168 -0.000065562 40 1 0.000104358 0.000004190 0.000013920 41 6 0.000023694 0.000053894 0.000057925 42 6 0.000026566 0.000305587 -0.000044289 43 1 0.000008944 0.000051460 0.000009346 44 6 -0.000087589 -0.000061139 -0.000152177 45 1 -0.000051483 0.000139043 -0.000043151 46 1 0.000023297 -0.000074550 0.000048628 47 1 -0.000118197 0.000056462 0.000175275 48 6 0.000138506 -0.000018879 0.000064429 49 1 0.000046655 -0.000063370 -0.000010885 50 1 -0.000015584 0.000041215 0.000018163 51 1 0.000023616 -0.000061971 -0.000018162 52 6 -0.000031523 0.000172529 0.000104851 53 1 -0.000101852 0.000033813 0.000048503 54 6 -0.000134309 -0.000100826 -0.000210928 55 1 -0.000028393 -0.000059116 -0.000083241 56 1 -0.000005450 0.000020253 -0.000037714 57 1 -0.000028614 -0.000173337 0.000033769 58 6 0.000077947 -0.000081199 -0.000031275 59 1 -0.000212841 0.000098801 -0.000116556 60 1 0.000007292 -0.000029491 -0.000057276 61 1 -0.000031940 -0.000023593 0.000071201 62 6 0.000144520 0.000086921 -0.000569059 63 6 0.000245618 0.000166141 -0.000226213 64 6 0.000009793 -0.000097519 0.000163219 65 1 0.000008706 0.000004199 0.000043146 66 6 0.000046297 -0.000002585 -0.000000485 67 1 -0.000005502 0.000018238 -0.000018027 68 6 0.000045888 -0.000055977 -0.000051591 69 1 -0.000029702 -0.000017316 -0.000012334 70 6 -0.000222617 -0.000046274 -0.000162677 71 6 0.000137721 0.000076975 0.000145339 72 1 -0.000090246 0.000035551 0.000192283 73 6 -0.000169544 -0.000113295 0.000060416 74 1 -0.000034934 0.000017103 0.000014558 75 1 0.000069050 -0.000042629 -0.000021622 76 1 -0.000062359 0.000023434 0.000034142 77 6 -0.000136587 0.000067719 -0.000120704 78 1 -0.000100879 -0.000205255 -0.000147019 79 1 -0.000028895 0.000075370 0.000016840 80 1 -0.000049756 -0.000027033 0.000093931 81 6 0.000080814 0.000054668 0.000001776 82 1 -0.000103495 -0.000007298 -0.000004582 83 6 -0.000329718 0.000063649 -0.000335427 84 6 -0.000101288 -0.000055173 0.000084288 85 6 0.000154128 0.000081761 -0.000000330 86 1 0.000014443 0.000004275 -0.000021970 87 6 -0.000055825 -0.000126469 -0.000111193 88 1 -0.000001592 -0.000008289 -0.000007430 89 6 0.000025509 0.000027389 -0.000014960 90 1 0.000001202 0.000014456 -0.000166486 91 6 0.000023929 -0.000403670 0.000140430 92 6 0.000002389 -0.000075966 0.000169720 93 1 0.000022333 0.000239338 0.000173936 94 6 -0.000016314 0.000006799 -0.000055542 95 1 0.000046871 0.000023134 -0.000032582 96 1 -0.000017414 0.000058282 0.000037600 97 1 -0.000008993 -0.000056901 0.000023892 98 6 0.000008729 -0.000007959 0.000048979 99 1 -0.000048263 0.000091427 -0.000013078 100 1 -0.000001436 -0.000014558 0.000023843 101 1 0.000036175 0.000020486 0.000054725 102 6 -0.000041381 -0.000071601 -0.000044754 103 1 0.000087913 0.000082269 -0.000051649 104 6 0.000064528 -0.000170371 0.000009150 105 1 0.000035104 0.000072053 -0.000045180 106 1 0.000081175 -0.000011145 0.000003623 107 1 -0.000038803 -0.000123357 -0.000090405 108 6 -0.000042685 0.000155285 0.000258417 109 1 0.000061934 -0.000011360 0.000007883 110 1 -0.000012221 -0.000010051 -0.000063568 111 1 -0.000052551 -0.000050502 0.000115778 112 6 -0.000049303 0.000056701 0.000023356 113 1 0.000034206 0.000038221 0.000012198 114 1 0.000007595 0.000093120 0.000000020 115 1 -0.000019788 0.000012993 0.000033273 116 6 -0.000005184 0.000002210 0.000151574 117 1 -0.000013207 -0.000008105 0.000020916 118 1 0.000000146 -0.000024046 0.000041837 119 1 -0.000028353 0.000018518 -0.000007059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589813 RMS 0.000118860 Leave Link 716 at Sat Oct 7 08:48:36 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975001 RMS 0.000224654 Search for a local minimum. Step number 35 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22465D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 29 31 32 33 34 35 DE= -1.28D-04 DEPred=-1.27D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4142D-01 3.6945D-01 Trust test= 1.01D+00 RLast= 1.23D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 ITU= 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00176 0.00215 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00234 0.00238 0.00243 0.00251 Eigenvalues --- 0.00260 0.00286 0.00395 0.00410 0.00461 Eigenvalues --- 0.00471 0.00526 0.00732 0.00786 0.01028 Eigenvalues --- 0.01099 0.01111 0.01182 0.01248 0.01265 Eigenvalues --- 0.01303 0.01313 0.01401 0.01617 0.01740 Eigenvalues --- 0.01821 0.01894 0.01905 0.01975 0.02036 Eigenvalues --- 0.02103 0.02105 0.02116 0.02121 0.02124 Eigenvalues --- 0.02127 0.02136 0.02147 0.02152 0.02160 Eigenvalues --- 0.02165 0.02166 0.02187 0.02194 0.02198 Eigenvalues --- 0.02205 0.02347 0.02449 0.02716 0.02880 Eigenvalues --- 0.03135 0.03553 0.03639 0.03667 0.03727 Eigenvalues --- 0.03764 0.03809 0.03844 0.04064 0.04400 Eigenvalues --- 0.04779 0.04812 0.04825 0.04863 0.04870 Eigenvalues --- 0.04906 0.04931 0.04967 0.05226 0.05293 Eigenvalues --- 0.05323 0.05362 0.05381 0.05398 0.05413 Eigenvalues --- 0.05421 0.05430 0.05443 0.05446 0.05452 Eigenvalues --- 0.05453 0.05457 0.05461 0.05462 0.05471 Eigenvalues --- 0.05480 0.05493 0.05506 0.05536 0.05543 Eigenvalues --- 0.05544 0.05553 0.05558 0.05560 0.05562 Eigenvalues --- 0.05571 0.05577 0.05582 0.05583 0.05585 Eigenvalues --- 0.05590 0.05591 0.05595 0.05611 0.05632 Eigenvalues --- 0.05744 0.05771 0.05862 0.06141 0.06767 Eigenvalues --- 0.07086 0.07830 0.08358 0.10641 0.10890 Eigenvalues --- 0.11969 0.13238 0.14024 0.14407 0.14875 Eigenvalues --- 0.14901 0.15475 0.15735 0.15793 0.15881 Eigenvalues --- 0.15919 0.15971 0.15985 0.15991 0.15993 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16009 0.16010 0.16020 0.16022 0.16030 Eigenvalues --- 0.16033 0.16046 0.16059 0.16072 0.16083 Eigenvalues --- 0.16099 0.16117 0.16157 0.16238 0.16382 Eigenvalues --- 0.16531 0.16659 0.16854 0.17064 0.17105 Eigenvalues --- 0.17519 0.17820 0.17984 0.18099 0.18372 Eigenvalues --- 0.18435 0.18588 0.18780 0.18851 0.19376 Eigenvalues --- 0.19768 0.20366 0.21865 0.22098 0.22142 Eigenvalues --- 0.22152 0.22711 0.23382 0.23485 0.23535 Eigenvalues --- 0.23732 0.24399 0.24544 0.24690 0.24805 Eigenvalues --- 0.24907 0.24956 0.25348 0.25555 0.26334 Eigenvalues --- 0.27495 0.28028 0.28115 0.28145 0.28260 Eigenvalues --- 0.28312 0.28322 0.28330 0.28342 0.28399 Eigenvalues --- 0.28425 0.28442 0.28502 0.28568 0.28584 Eigenvalues --- 0.28676 0.28743 0.28981 0.29271 0.29467 Eigenvalues --- 0.29545 0.29745 0.30175 0.30581 0.31184 Eigenvalues --- 0.31550 0.32475 0.33420 0.33761 0.33767 Eigenvalues --- 0.33780 0.33786 0.33789 0.33793 0.33799 Eigenvalues --- 0.33802 0.33809 0.33813 0.33814 0.33818 Eigenvalues --- 0.33825 0.33838 0.33841 0.33852 0.33860 Eigenvalues --- 0.33863 0.33876 0.33883 0.33888 0.33891 Eigenvalues --- 0.33894 0.33895 0.33912 0.33913 0.33920 Eigenvalues --- 0.33927 0.33930 0.33934 0.33941 0.33952 Eigenvalues --- 0.33963 0.33983 0.34010 0.34029 0.34043 Eigenvalues --- 0.34045 0.34063 0.34086 0.34122 0.34151 Eigenvalues --- 0.34182 0.34225 0.34253 0.34303 0.34340 Eigenvalues --- 0.34350 0.34440 0.34492 0.34585 0.34684 Eigenvalues --- 0.34851 0.34890 0.34915 0.34919 0.34921 Eigenvalues --- 0.34923 0.34933 0.34985 0.35000 0.35033 Eigenvalues --- 0.35063 0.35147 0.35171 0.35252 0.35375 Eigenvalues --- 0.36894 0.38046 0.38826 0.39033 0.39641 Eigenvalues --- 0.40062 0.41199 0.42560 0.42786 0.43088 Eigenvalues --- 0.43251 0.44358 0.45170 0.45231 0.45293 Eigenvalues --- 0.45411 0.45510 0.45543 0.45586 0.45877 Eigenvalues --- 0.46604 0.46660 0.46884 0.47123 0.56723 Eigenvalues --- 0.60829 0.62952 0.70278 0.81550 1.19475 Eigenvalues --- 2.36068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.58587504D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.46D-04 SmlDif= 1.00D-05 RMS Error= 0.5144299832D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94370 0.08498 -0.02496 -0.08716 0.08344 Iteration 1 RMS(Cart)= 0.03819435 RMS(Int)= 0.00040672 Iteration 2 RMS(Cart)= 0.00071970 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000285 ITry= 1 IFail=0 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79482 -0.00024 -0.00023 -0.00796 -0.00819 4.78663 R2 3.78747 -0.00060 -0.00048 -0.00117 -0.00165 3.78581 R3 3.79829 -0.00024 -0.00057 -0.00352 -0.00410 3.79420 R4 4.72630 -0.00040 -0.00090 0.00174 0.00084 4.72714 R5 3.79711 -0.00029 -0.00001 0.00243 0.00242 3.79953 R6 3.79613 -0.00029 -0.00018 0.00072 0.00055 3.79668 R7 2.67906 -0.00035 -0.00007 -0.00102 -0.00108 2.67798 R8 2.68308 -0.00085 -0.00003 0.00010 0.00008 2.68316 R9 2.64980 0.00032 0.00006 -0.00013 -0.00007 2.64973 R10 2.88298 0.00011 0.00002 -0.00021 -0.00019 2.88279 R11 2.05692 -0.00005 -0.00003 0.00025 0.00023 2.05714 R12 2.63251 -0.00002 0.00001 -0.00009 -0.00007 2.63243 R13 2.05772 0.00002 0.00000 0.00002 0.00002 2.05774 R14 2.62980 0.00028 0.00003 0.00061 0.00064 2.63044 R15 2.05734 -0.00006 0.00004 0.00005 0.00009 2.05743 R16 2.65026 -0.00006 -0.00008 -0.00042 -0.00050 2.64976 R17 2.88841 -0.00012 -0.00017 -0.00092 -0.00108 2.88733 R18 2.07153 -0.00007 0.00004 0.00004 0.00008 2.07160 R19 2.91334 0.00019 -0.00001 -0.00026 -0.00027 2.91308 R20 2.91371 -0.00017 -0.00002 0.00004 0.00002 2.91373 R21 2.07523 -0.00010 -0.00002 0.00013 0.00010 2.07534 R22 2.07550 0.00003 0.00000 0.00009 0.00009 2.07559 R23 2.07390 0.00000 -0.00001 0.00001 0.00000 2.07391 R24 2.07244 0.00027 0.00008 0.00002 0.00010 2.07254 R25 2.07588 0.00003 0.00001 0.00009 0.00010 2.07598 R26 2.07652 0.00000 0.00002 0.00002 0.00004 2.07657 R27 2.06715 -0.00003 -0.00016 -0.00021 -0.00036 2.06679 R28 2.90841 0.00003 -0.00007 0.00005 -0.00002 2.90840 R29 2.91473 0.00003 0.00011 -0.00016 -0.00005 2.91468 R30 2.07647 -0.00006 0.00003 0.00028 0.00031 2.07678 R31 2.07542 0.00000 -0.00001 -0.00010 -0.00011 2.07531 R32 2.06834 0.00034 0.00014 0.00070 0.00084 2.06918 R33 2.07444 -0.00002 -0.00002 -0.00011 -0.00013 2.07432 R34 2.07650 0.00005 0.00001 0.00014 0.00015 2.07666 R35 2.07514 0.00006 0.00002 0.00001 0.00003 2.07517 R36 2.68122 -0.00015 -0.00001 -0.00001 -0.00002 2.68120 R37 2.68226 -0.00022 0.00019 -0.00119 -0.00100 2.68126 R38 2.64990 0.00017 0.00003 -0.00007 -0.00004 2.64985 R39 2.88230 0.00014 0.00023 0.00076 0.00099 2.88329 R40 2.05784 -0.00007 -0.00002 0.00013 0.00010 2.05795 R41 2.63259 -0.00007 0.00008 0.00026 0.00034 2.63293 R42 2.05770 0.00000 0.00000 -0.00009 -0.00009 2.05761 R43 2.63147 -0.00012 0.00003 0.00057 0.00060 2.63207 R44 2.05676 0.00005 0.00001 0.00016 0.00018 2.05694 R45 2.64859 -0.00003 -0.00002 0.00010 0.00008 2.64867 R46 2.88997 -0.00050 -0.00007 0.00012 0.00004 2.89001 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-0.00213 -0.00129 3.03545 D212 0.95020 0.00002 0.00070 -0.00062 0.00009 0.95029 D213 0.93910 0.00004 0.00082 -0.00013 0.00069 0.93979 D214 -1.15763 0.00007 0.00081 -0.00084 -0.00002 -1.15766 D215 3.03901 0.00011 0.00068 0.00068 0.00136 3.04037 D216 2.95885 -0.00007 0.00095 -0.00147 -0.00052 2.95833 D217 0.86211 -0.00005 0.00095 -0.00218 -0.00123 0.86089 D218 -1.22443 0.00000 0.00082 -0.00066 0.00015 -1.22427 D219 3.12145 -0.00001 -0.00109 0.00465 0.00356 3.12502 D220 1.02618 0.00000 -0.00118 0.00512 0.00394 1.03012 D221 -1.07955 -0.00004 -0.00106 0.00400 0.00293 -1.07662 D222 1.02959 0.00001 -0.00104 0.00163 0.00059 1.03018 D223 -1.06568 0.00001 -0.00114 0.00210 0.00097 -1.06471 D224 3.11177 -0.00002 -0.00102 0.00098 -0.00004 3.11173 D225 -0.99173 0.00005 -0.00093 0.00235 0.00142 -0.99031 D226 -3.08701 0.00005 -0.00103 0.00282 0.00180 -3.08521 D227 1.09045 0.00002 -0.00091 0.00170 0.00079 1.09123 D228 -0.98161 0.00010 0.00011 -0.00169 -0.00158 -0.98320 D229 -3.08036 0.00010 0.00010 -0.00219 -0.00209 -3.08245 D230 1.11653 0.00009 0.00008 -0.00227 -0.00219 1.11434 D231 1.08162 -0.00001 0.00014 -0.00139 -0.00124 1.08038 D232 -1.01712 -0.00001 0.00013 -0.00188 -0.00175 -1.01887 D233 -3.10342 -0.00002 0.00011 -0.00196 -0.00185 -3.10527 D234 3.11533 -0.00007 0.00012 -0.00159 -0.00148 3.11386 D235 1.01659 -0.00008 0.00010 -0.00209 -0.00198 1.01460 D236 -1.06971 -0.00008 0.00008 -0.00216 -0.00208 -1.07179 D237 -3.09285 0.00003 -0.00078 0.00187 0.00108 -3.09177 D238 0.08600 0.00007 -0.00056 0.00778 0.00723 0.09323 D239 0.04517 -0.00003 0.00064 0.00334 0.00398 0.04915 D240 -3.05916 0.00001 0.00087 0.00926 0.01012 -3.04904 D241 3.09941 0.00007 0.00141 -0.00261 -0.00121 3.09821 D242 -0.08759 0.00006 0.00074 -0.00097 -0.00022 -0.08782 D243 -0.03874 0.00013 0.00003 -0.00403 -0.00400 -0.04274 D244 3.05744 0.00012 -0.00063 -0.00239 -0.00302 3.05442 D245 3.12904 0.00001 -0.00023 0.00193 0.00171 3.13075 D246 -0.01780 -0.00006 -0.00079 -0.00015 -0.00094 -0.01874 D247 -0.04726 -0.00004 -0.00043 -0.00361 -0.00403 -0.05130 D248 3.08909 -0.00011 -0.00100 -0.00568 -0.00668 3.08241 D249 -0.03406 0.00004 0.00149 -0.00251 -0.00102 -0.03508 D250 -2.08813 0.00000 0.00129 -0.00319 -0.00190 -2.09003 D251 2.00569 0.00002 0.00170 -0.00312 -0.00142 2.00428 D252 -3.13885 0.00009 0.00171 0.00332 0.00503 -3.13382 D253 1.09026 0.00004 0.00151 0.00265 0.00416 1.09442 D254 -1.09910 0.00006 0.00192 0.00272 0.00464 -1.09446 D255 3.13476 0.00006 0.00061 -0.00170 -0.00109 3.13367 D256 -0.01590 0.00007 0.00026 -0.00228 -0.00202 -0.01792 D257 -0.01212 -0.00002 0.00004 -0.00380 -0.00376 -0.01588 D258 3.12041 0.00000 -0.00031 -0.00438 -0.00469 3.11572 D259 -3.12626 -0.00001 0.00047 -0.00084 -0.00037 -3.12663 D260 0.02268 0.00003 0.00044 0.00154 0.00198 0.02466 D261 0.00628 0.00000 0.00012 -0.00141 -0.00129 0.00499 D262 -3.12797 0.00004 0.00010 0.00096 0.00106 -3.12691 D263 0.00449 -0.00013 -0.00058 0.00159 0.00100 0.00549 D264 -3.09260 -0.00008 0.00004 0.00019 0.00023 -3.09237 D265 -3.12972 -0.00009 -0.00061 0.00398 0.00338 -3.12635 D266 0.05637 -0.00005 0.00002 0.00259 0.00261 0.05898 D267 0.59101 0.00009 -0.00150 0.05194 0.05044 0.64145 D268 -1.43774 0.00022 -0.00127 0.05076 0.04949 -1.38824 D269 2.66155 0.00012 -0.00179 0.05318 0.05138 2.71293 D270 -2.59634 0.00006 -0.00216 0.05347 0.05131 -2.54503 D271 1.65810 0.00019 -0.00192 0.05228 0.05037 1.70847 D272 -0.52579 0.00009 -0.00245 0.05470 0.05225 -0.47354 D273 -1.06168 0.00001 -0.00017 -0.00467 -0.00484 -1.06653 D274 3.13407 0.00002 -0.00019 -0.00402 -0.00421 3.12986 D275 1.04506 0.00005 -0.00027 -0.00391 -0.00419 1.04087 D276 -3.13483 0.00005 -0.00047 -0.00426 -0.00474 -3.13957 D277 1.06092 0.00006 -0.00050 -0.00361 -0.00410 1.05681 D278 -1.02809 0.00008 -0.00057 -0.00351 -0.00408 -1.03217 D279 1.12098 -0.00007 -0.00061 -0.00519 -0.00580 1.11518 D280 -0.96645 -0.00006 -0.00064 -0.00453 -0.00517 -0.97162 D281 -3.05546 -0.00004 -0.00071 -0.00443 -0.00514 -3.06061 D282 -0.99609 0.00013 0.00037 0.00094 0.00131 -0.99478 D283 -3.08821 0.00008 0.00032 0.00010 0.00042 -3.08779 D284 1.10186 0.00010 0.00034 0.00028 0.00062 1.10248 D285 1.06310 -0.00004 0.00073 -0.00126 -0.00053 1.06257 D286 -1.02901 -0.00008 0.00068 -0.00209 -0.00142 -1.03043 D287 -3.12213 -0.00007 0.00070 -0.00192 -0.00122 -3.12335 D288 3.09017 0.00002 0.00092 -0.00091 0.00001 3.09017 D289 0.99805 -0.00002 0.00087 -0.00175 -0.00088 0.99717 D290 -1.09506 -0.00001 0.00089 -0.00157 -0.00069 -1.09575 D291 -1.11789 -0.00015 0.00097 -0.00366 -0.00269 -1.12057 D292 3.07139 -0.00016 0.00083 -0.00195 -0.00111 3.07028 D293 0.96955 -0.00014 0.00096 -0.00337 -0.00241 0.96714 D294 3.12991 0.00006 0.00082 -0.00239 -0.00157 3.12834 D295 1.03601 0.00005 0.00068 -0.00068 0.00000 1.03601 D296 -1.06584 0.00007 0.00081 -0.00210 -0.00129 -1.06713 D297 1.10461 0.00014 0.00093 -0.00099 -0.00006 1.10455 D298 -0.98929 0.00013 0.00079 0.00072 0.00151 -0.98778 D299 -3.09114 0.00015 0.00092 -0.00070 0.00022 -3.09092 D300 -0.90895 -0.00003 -0.00004 0.00180 0.00177 -0.90719 D301 -3.00619 -0.00001 0.00000 0.00112 0.00111 -3.00507 D302 1.20321 0.00004 -0.00017 0.00282 0.00265 1.20586 D303 1.17085 0.00000 -0.00005 0.00116 0.00112 1.17197 D304 -0.92638 0.00002 -0.00001 0.00048 0.00046 -0.92592 D305 -3.00017 0.00007 -0.00018 0.00218 0.00200 -2.99817 D306 -3.08334 0.00000 -0.00024 0.00016 -0.00008 -3.08342 D307 1.10261 0.00002 -0.00021 -0.00052 -0.00073 1.10188 D308 -0.97118 0.00006 -0.00038 0.00118 0.00080 -0.97038 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.258197 0.001800 NO RMS Displacement 0.038299 0.001200 NO Predicted change in Energy=-8.643787D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 08:48:37 2017, MaxMem= 2147483648 cpu: 8.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.76D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891923 -0.453964 0.734931 2 33 0 -1.762141 -0.036576 0.531712 3 32 0 0.085327 -0.684160 -1.025519 4 6 0 3.649728 -1.300136 0.279310 5 6 0 3.761411 -2.435007 -0.562024 6 6 0 5.039567 -2.906379 -0.894026 7 1 0 5.128215 -3.760605 -1.562963 8 6 0 6.189421 -2.316777 -0.373716 9 1 0 7.172900 -2.695461 -0.647747 10 6 0 6.066741 -1.262640 0.527017 11 1 0 6.957634 -0.828440 0.977739 12 6 0 4.811585 -0.745326 0.877893 13 6 0 2.562562 -3.188328 -1.129866 14 1 0 1.654405 -2.833150 -0.629014 15 6 0 2.642893 -4.701058 -0.844343 16 1 0 3.488737 -5.165245 -1.368908 17 1 0 1.721896 -5.190617 -1.188549 18 1 0 2.761076 -4.890665 0.230137 19 6 0 2.394207 -2.929394 -2.640495 20 1 0 2.270311 -1.860732 -2.853691 21 1 0 1.511350 -3.459559 -3.023016 22 1 0 3.278104 -3.285736 -3.187546 23 6 0 4.783830 0.347215 1.945643 24 1 0 3.743222 0.625851 2.134512 25 6 0 5.521203 1.624078 1.504506 26 1 0 6.584651 1.412751 1.325110 27 1 0 5.452892 2.387315 2.291184 28 1 0 5.086341 2.033448 0.586763 29 6 0 5.343977 -0.185660 3.280269 30 1 0 4.798295 -1.081647 3.603287 31 1 0 5.251810 0.583566 4.059639 32 1 0 6.405999 -0.447891 3.184172 33 6 0 2.259242 1.450876 0.217311 34 6 0 2.919633 1.814289 -0.984726 35 6 0 3.227238 3.165279 -1.200339 36 1 0 3.742846 3.444384 -2.118060 37 6 0 2.889790 4.146817 -0.270845 38 1 0 3.155101 5.187577 -0.449754 39 6 0 2.174519 3.789940 0.869769 40 1 0 1.867905 4.558220 1.577252 41 6 0 1.826615 2.455616 1.120913 42 6 0 3.281075 0.832986 -2.095753 43 1 0 2.977618 -0.168868 -1.791377 44 6 0 4.796250 0.786740 -2.365286 45 1 0 5.162291 1.766317 -2.703014 46 1 0 5.013457 0.050305 -3.150618 47 1 0 5.344272 0.498129 -1.463393 48 6 0 2.505638 1.153007 -3.388242 49 1 0 1.425192 1.075521 -3.215596 50 1 0 2.783434 0.440353 -4.177362 51 1 0 2.731069 2.166092 -3.748174 52 6 0 0.987118 2.159977 2.364570 53 1 0 0.671503 1.108671 2.329769 54 6 0 -0.304290 3.001174 2.399639 55 1 0 -0.080009 4.071926 2.499465 56 1 0 -0.918661 2.702209 3.259503 57 1 0 -0.896453 2.856768 1.488884 58 6 0 1.806028 2.354206 3.655548 59 1 0 2.682965 1.695637 3.672944 60 1 0 1.188653 2.133569 4.537362 61 1 0 2.157777 3.392279 3.732623 62 6 0 -2.978217 1.463875 -0.027235 63 6 0 -2.603301 2.478527 -0.943395 64 6 0 -3.575709 3.396036 -1.370074 65 1 0 -3.295252 4.154868 -2.098128 66 6 0 -4.876308 3.361707 -0.877356 67 1 0 -5.617004 4.079281 -1.227159 68 6 0 -5.209147 2.423402 0.095327 69 1 0 -6.208873 2.423295 0.526111 70 6 0 -4.278327 1.477601 0.547366 71 6 0 -1.195810 2.658440 -1.502701 72 1 0 -0.511544 1.984676 -0.975680 73 6 0 -0.664083 4.087338 -1.269520 74 1 0 -1.214723 4.821286 -1.873721 75 1 0 0.395538 4.131028 -1.547550 76 1 0 -0.752700 4.373217 -0.215354 77 6 0 -1.139203 2.313050 -3.003535 78 1 0 -1.334078 1.248194 -3.178892 79 1 0 -0.148230 2.551803 -3.408612 80 1 0 -1.887848 2.896317 -3.556779 81 6 0 -4.723514 0.570235 1.693907 82 1 0 -3.895391 -0.086905 1.973806 83 6 0 -2.965580 -1.584762 0.094225 84 6 0 -3.578701 -1.712015 -1.173233 85 6 0 -4.456238 -2.786609 -1.391542 86 1 0 -4.938760 -2.882956 -2.362889 87 6 0 -4.709498 -3.726714 -0.398979 88 1 0 -5.398807 -4.549190 -0.584213 89 6 0 -4.065732 -3.617720 0.833885 90 1 0 -4.258753 -4.364961 1.599510 91 6 0 -3.188492 -2.559310 1.101742 92 6 0 -3.307648 -0.781806 -2.350082 93 1 0 -2.608241 -0.011149 -2.026770 94 6 0 -4.577124 -0.054534 -2.828187 95 1 0 -5.335340 -0.771759 -3.170398 96 1 0 -4.332943 0.611514 -3.666709 97 1 0 -5.003904 0.549049 -2.019644 98 6 0 -2.626575 -1.545386 -3.503287 99 1 0 -1.694714 -2.015662 -3.158659 100 1 0 -2.387003 -0.853257 -4.322567 101 1 0 -3.280988 -2.333528 -3.899199 102 6 0 -2.450249 -2.504282 2.437939 103 1 0 -2.347805 -1.445173 2.717688 104 6 0 -1.022886 -3.071841 2.270373 105 1 0 -1.073377 -4.136524 2.002698 106 1 0 -0.455121 -2.971956 3.205789 107 1 0 -0.478441 -2.545127 1.475371 108 6 0 -3.171900 -3.203379 3.601523 109 1 0 -4.208127 -2.854896 3.698761 110 1 0 -2.642050 -2.993738 4.539836 111 1 0 -3.186325 -4.293749 3.467560 112 6 0 -5.911229 -0.326618 1.301159 113 1 0 -6.189197 -0.973425 2.143960 114 1 0 -5.657014 -0.961726 0.446431 115 1 0 -6.785555 0.284568 1.038419 116 6 0 -5.051750 1.408173 2.947828 117 1 0 -4.193315 2.025914 3.242341 118 1 0 -5.312343 0.744843 3.784316 119 1 0 -5.904392 2.075069 2.762917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762026 0.0416379 0.0371724 Leave Link 202 at Sat Oct 7 08:48:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11004.9522460330 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343943900 Hartrees. Nuclear repulsion after empirical dispersion term = 11004.6178516430 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 08:48:38 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.82D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.94D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8355187706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1533 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 08:56:02 2017, MaxMem= 2147483648 cpu: 3547.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 08:56:02 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001692 -0.001065 0.001408 Ang= 0.28 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26453567943 Leave Link 401 at Sat Oct 7 08:56:45 2017, MaxMem= 2147483648 cpu: 342.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21916980296 DIIS: error= 9.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21916980296 IErMin= 1 ErrMin= 9.94D-04 ErrMax= 9.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=4.64D-03 OVMax= 1.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.03D-05 CP: 1.00D+00 E= -8421.22391421396 Delta-E= -0.004744411006 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22391421396 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.21D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-02 0.994D+00 Coeff: 0.640D-02 0.994D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.78D-03 DE=-4.74D-03 OVMax= 8.66D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 9.81D-01 E= -8421.22377281000 Delta-E= 0.000141403962 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22391421396 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01 Coeff-Com: -0.213D-02 0.713D+00 0.289D+00 Coeff-En: 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.966D-03 0.760D+00 0.241D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=1.85D-03 DE= 1.41D-04 OVMax= 8.64D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 9.92D-01 4.06D-01 E= -8421.22393792241 Delta-E= -0.000165112404 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22393792241 IErMin= 4 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.434D+00 0.143D+00 0.425D+00 Coeff: -0.189D-02 0.434D+00 0.143D+00 0.425D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=9.98D-04 DE=-1.65D-04 OVMax= 4.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22588689338 Delta-E= -0.001948970970 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22588689338 IErMin= 1 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-05 BMatP= 5.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=9.98D-04 DE=-1.95D-03 OVMax= 1.67D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -8421.22580826142 Delta-E= 0.000078631951 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22588689338 IErMin= 1 ErrMin= 4.16D-05 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 5.80D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: 0.736D+00 0.264D+00 Coeff-En: 0.846D+00 0.154D+00 Coeff: 0.799D+00 0.201D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.23D-03 DE= 7.86D-05 OVMax= 1.64D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.18D-06 CP: 1.00D+00 8.31D-01 E= -8421.22589918138 Delta-E= -0.000090919952 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22589918138 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 5.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-01 0.129D+00 0.799D+00 Coeff: 0.711D-01 0.129D+00 0.799D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=6.36D-04 DE=-9.09D-05 OVMax= 3.21D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 8.79D-01 8.45D-01 E= -8421.22589903606 Delta-E= 0.000000145312 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22589918138 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 7.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.759D-01 0.598D+00 0.329D+00 Coeff: -0.352D-02 0.759D-01 0.598D+00 0.329D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.50D-04 DE= 1.45D-07 OVMax= 1.09D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 8.76D-01 9.04D-01 5.35D-01 E= -8421.22590181132 Delta-E= -0.000002775258 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22590181132 IErMin= 5 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 7.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.411D-01 0.330D+00 0.209D+00 0.425D+00 Coeff: -0.531D-02 0.411D-01 0.330D+00 0.209D+00 0.425D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=4.71D-05 DE=-2.78D-06 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 8.78D-01 9.01D-01 5.37D-01 8.94D-01 E= -8421.22590187919 Delta-E= -0.000000067863 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22590187919 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.126D-01 0.981D-01 0.766D-01 0.313D+00 0.503D+00 Coeff: -0.307D-02 0.126D-01 0.981D-01 0.766D-01 0.313D+00 0.503D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.93D-05 DE=-6.79D-08 OVMax= 3.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.77D-08 CP: 1.00D+00 8.79D-01 9.04D-01 5.42D-01 9.34D-01 CP: 9.32D-01 E= -8421.22590189388 Delta-E= -0.000000014690 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22590189388 IErMin= 7 ErrMin= 8.12D-07 ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.192D-02 0.973D-02 0.173D-01 0.139D+00 0.339D+00 Coeff-Com: 0.494D+00 Coeff: -0.122D-02 0.192D-02 0.973D-02 0.173D-01 0.139D+00 0.339D+00 Coeff: 0.494D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=1.67D-05 DE=-1.47D-08 OVMax= 1.66D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 8.79D-01 9.04D-01 5.51D-01 9.63D-01 CP: 9.79D-01 8.73D-01 E= -8421.22590189730 Delta-E= -0.000000003427 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22590189730 IErMin= 8 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03-0.766D-03-0.108D-01-0.111D-02 0.441D-01 0.150D+00 Coeff-Com: 0.345D+00 0.473D+00 Coeff: -0.299D-03-0.766D-03-0.108D-01-0.111D-02 0.441D-01 0.150D+00 Coeff: 0.345D+00 0.473D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=6.07D-06 DE=-3.43D-09 OVMax= 1.01D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 8.80D-01 9.04D-01 5.55D-01 9.74D-01 CP: 9.90D-01 9.25D-01 8.53D-01 E= -8421.22590189868 Delta-E= -0.000000001375 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22590189868 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-05-0.874D-03-0.967D-02-0.396D-02 0.633D-02 0.445D-01 Coeff-Com: 0.155D+00 0.347D+00 0.462D+00 Coeff: 0.684D-05-0.874D-03-0.967D-02-0.396D-02 0.633D-02 0.445D-01 Coeff: 0.155D+00 0.347D+00 0.462D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=2.46D-06 DE=-1.38D-09 OVMax= 4.03D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 8.80D-01 9.04D-01 5.55D-01 9.80D-01 CP: 1.00D+00 9.42D-01 8.94D-01 8.64D-01 E= -8421.22590189742 Delta-E= 0.000000001259 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22590189868 IErMin=10 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-11 BMatP= 4.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-04-0.409D-03-0.446D-02-0.256D-02-0.581D-02-0.355D-02 Coeff-Com: 0.281D-01 0.135D+00 0.326D+00 0.528D+00 Coeff: 0.755D-04-0.409D-03-0.446D-02-0.256D-02-0.581D-02-0.355D-02 Coeff: 0.281D-01 0.135D+00 0.326D+00 0.528D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=1.22D-06 DE= 1.26D-09 OVMax= 1.82D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.67D-09 CP: 1.00D+00 8.80D-01 9.04D-01 5.55D-01 9.81D-01 CP: 1.01D+00 9.56D-01 9.23D-01 9.58D-01 8.91D-01 E= -8421.22590189730 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22590189868 IErMin=11 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 8.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-04-0.891D-04-0.131D-02-0.103D-02-0.566D-02-0.121D-01 Coeff-Com: -0.128D-01 0.256D-01 0.144D+00 0.393D+00 0.470D+00 Coeff: 0.541D-04-0.891D-04-0.131D-02-0.103D-02-0.566D-02-0.121D-01 Coeff: -0.128D-01 0.256D-01 0.144D+00 0.393D+00 0.470D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=4.99D-07 DE= 1.20D-10 OVMax= 8.36D-07 SCF Done: E(UB97D) = -8421.22590190 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784346810D+03 PE=-4.201639896875D+04 EE= 1.418677086840D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 09:13:08 2017, MaxMem= 2147483648 cpu: 7827.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 09:13:10 2017, MaxMem= 2147483648 cpu: 15.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 09:13:10 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 09:15:07 2017, MaxMem= 2147483648 cpu: 933.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.67913272D-02 1.34561061D-01 6.25761776D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000141246 -0.000096503 0.000009959 2 33 0.000509533 -0.000483562 -0.000101377 3 32 0.000641510 -0.000217145 0.000259477 4 6 -0.000040735 -0.000584853 -0.000323690 5 6 0.000172786 0.000078132 0.000443114 6 6 -0.000385491 -0.000111191 -0.000130413 7 1 -0.000159201 -0.000275851 0.000002049 8 6 -0.000010922 0.000106675 -0.000159336 9 1 -0.000024983 0.000005657 0.000020203 10 6 0.000061938 -0.000007668 -0.000068713 11 1 0.000009727 0.000046456 -0.000073465 12 6 -0.000022311 0.000317233 -0.000007920 13 6 -0.000083297 0.000016492 -0.000308154 14 1 -0.000087592 0.000306912 -0.000062138 15 6 0.000193927 0.000315653 -0.000004214 16 1 0.000239197 0.000082183 0.000069494 17 1 -0.000018217 0.000053499 0.000025666 18 1 -0.000032327 0.000004950 -0.000005367 19 6 -0.000151371 0.000155812 0.000045881 20 1 0.000059405 -0.000066288 0.000025245 21 1 -0.000003759 -0.000001206 0.000043128 22 1 -0.000000406 -0.000019500 -0.000008360 23 6 0.000466886 -0.000009145 -0.000345038 24 1 0.000259291 -0.000025341 -0.000005686 25 6 -0.000243311 0.000044111 -0.000100178 26 1 0.000052536 -0.000130734 -0.000020976 27 1 -0.000069222 -0.000039034 0.000050866 28 1 0.000076900 0.000177334 0.000142548 29 6 0.000069445 -0.000142452 0.000126989 30 1 0.000020450 -0.000023637 0.000007372 31 1 -0.000026942 -0.000012591 -0.000007548 32 1 0.000014937 0.000001225 -0.000044173 33 6 -0.000188135 0.000131607 0.000161700 34 6 0.000138073 0.000086939 -0.000278769 35 6 -0.000029413 -0.000110746 0.000154402 36 1 0.000038187 -0.000109242 0.000216413 37 6 0.000283801 0.000099221 0.000138756 38 1 -0.000025745 -0.000029970 0.000021260 39 6 -0.000255404 -0.000008207 -0.000121776 40 1 0.000079253 -0.000036239 -0.000087310 41 6 -0.000021175 -0.000097371 -0.000056152 42 6 -0.000275478 0.000243221 -0.000029920 43 1 -0.000216277 -0.000319531 0.000446974 44 6 -0.000039460 -0.000059483 0.000054331 45 1 -0.000146788 0.000180444 -0.000065631 46 1 0.000072778 -0.000076322 0.000004269 47 1 -0.000207536 -0.000068094 0.000229217 48 6 0.000364283 -0.000037134 -0.000119209 49 1 -0.000024304 -0.000099316 -0.000017347 50 1 -0.000001326 0.000078826 0.000007918 51 1 0.000027244 0.000058742 0.000006405 52 6 0.000126123 0.000246458 -0.000118009 53 1 -0.000066618 0.000080043 -0.000006929 54 6 -0.000091570 -0.000135550 0.000006103 55 1 0.000026107 0.000100240 -0.000079972 56 1 -0.000003787 -0.000035433 0.000047745 57 1 -0.000086042 0.000005876 0.000043264 58 6 0.000015684 -0.000310608 -0.000003805 59 1 -0.000097635 0.000065209 -0.000008007 60 1 -0.000010195 0.000011829 -0.000010711 61 1 -0.000016607 0.000014455 0.000093535 62 6 0.000018618 -0.000172118 -0.000339732 63 6 0.000311075 0.000156127 0.000111363 64 6 0.000008919 -0.000031452 0.000071194 65 1 -0.000022405 0.000026511 0.000012312 66 6 0.000022608 -0.000101420 0.000005865 67 1 -0.000003489 0.000059493 -0.000030705 68 6 0.000077665 0.000156188 -0.000084495 69 1 0.000012037 0.000001433 -0.000077296 70 6 -0.000300896 -0.000367520 0.000130718 71 6 -0.000215297 0.000149201 -0.000118111 72 1 -0.000069518 0.000080001 -0.000023911 73 6 -0.000027448 -0.000146304 0.000227748 74 1 -0.000002237 0.000085760 0.000031860 75 1 0.000087560 -0.000022093 -0.000125308 76 1 -0.000021516 -0.000083333 0.000000268 77 6 -0.000208602 0.000111762 -0.000172152 78 1 0.000111942 0.000176629 0.000120640 79 1 0.000015199 0.000066671 -0.000006190 80 1 -0.000071363 0.000038510 0.000052189 81 6 0.000039076 0.000304724 -0.000160146 82 1 -0.000216281 0.000141734 -0.000319958 83 6 -0.000416297 -0.000095634 -0.000141515 84 6 0.000079604 0.000129164 -0.000307938 85 6 0.000069791 -0.000128551 -0.000061118 86 1 0.000050968 -0.000089125 0.000042316 87 6 -0.000077045 -0.000111321 0.000053906 88 1 -0.000001980 0.000035187 -0.000019446 89 6 0.000197328 -0.000014928 0.000109203 90 1 -0.000141852 0.000029231 -0.000038447 91 6 -0.000018376 -0.000119573 0.000380286 92 6 0.000072686 0.000039099 0.000097245 93 1 -0.000163028 -0.000307030 -0.000089541 94 6 0.000025213 0.000015988 0.000030504 95 1 0.000078383 0.000130140 -0.000014286 96 1 0.000054281 0.000001681 0.000014963 97 1 -0.000002406 -0.000058321 0.000011019 98 6 -0.000036972 -0.000032901 -0.000022134 99 1 0.000008719 -0.000019412 0.000016047 100 1 -0.000018023 0.000015751 0.000013808 101 1 0.000014862 -0.000062184 0.000030861 102 6 0.000028902 -0.000070846 0.000079959 103 1 -0.000119202 0.000028120 0.000064562 104 6 0.000197542 0.000092704 -0.000098190 105 1 0.000007172 0.000056893 -0.000076019 106 1 0.000010797 -0.000059716 -0.000016875 107 1 -0.000130608 0.000273291 0.000140574 108 6 -0.000111366 0.000221197 0.000075696 109 1 0.000156639 -0.000085045 -0.000009817 110 1 0.000007660 0.000020223 -0.000032598 111 1 0.000051620 -0.000032072 0.000095720 112 6 -0.000111191 0.000090617 0.000004158 113 1 0.000076946 0.000115796 0.000101310 114 1 -0.000055493 0.000044074 -0.000126737 115 1 -0.000009196 0.000000075 -0.000024687 116 6 0.000083199 -0.000065491 0.000265690 117 1 -0.000029042 -0.000016731 -0.000020031 118 1 -0.000015176 0.000022554 -0.000029679 119 1 -0.000075879 0.000041102 0.000071085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641510 RMS 0.000144093 Leave Link 716 at Sat Oct 7 09:15:07 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805387 RMS 0.000268402 Search for a local minimum. Step number 36 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26840D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 DE= 1.83D-05 DEPred=-8.64D-05 R=-2.12D-01 Trust test=-2.12D-01 RLast= 1.67D-01 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 ITU= -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00163 0.00219 0.00226 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00237 0.00238 0.00244 0.00252 Eigenvalues --- 0.00261 0.00291 0.00393 0.00411 0.00446 Eigenvalues --- 0.00521 0.00599 0.00769 0.00784 0.01052 Eigenvalues --- 0.01097 0.01160 0.01189 0.01263 0.01276 Eigenvalues --- 0.01300 0.01365 0.01399 0.01620 0.01692 Eigenvalues --- 0.01818 0.01874 0.01911 0.01990 0.02034 Eigenvalues --- 0.02101 0.02113 0.02116 0.02123 0.02126 Eigenvalues --- 0.02129 0.02135 0.02149 0.02155 0.02160 Eigenvalues --- 0.02166 0.02170 0.02187 0.02193 0.02197 Eigenvalues --- 0.02206 0.02413 0.02613 0.02798 0.02961 Eigenvalues --- 0.03215 0.03512 0.03653 0.03707 0.03717 Eigenvalues --- 0.03789 0.03831 0.03863 0.04062 0.04401 Eigenvalues --- 0.04742 0.04805 0.04837 0.04863 0.04894 Eigenvalues --- 0.04905 0.04961 0.04992 0.05153 0.05303 Eigenvalues --- 0.05325 0.05363 0.05375 0.05392 0.05410 Eigenvalues --- 0.05418 0.05427 0.05443 0.05446 0.05449 Eigenvalues --- 0.05453 0.05456 0.05457 0.05465 0.05468 Eigenvalues --- 0.05479 0.05487 0.05493 0.05541 0.05544 Eigenvalues --- 0.05546 0.05551 0.05554 0.05558 0.05568 Eigenvalues --- 0.05578 0.05581 0.05582 0.05586 0.05588 Eigenvalues --- 0.05593 0.05595 0.05598 0.05621 0.05628 Eigenvalues --- 0.05713 0.05830 0.05862 0.06074 0.06726 Eigenvalues --- 0.07076 0.07884 0.08355 0.10708 0.11137 Eigenvalues --- 0.11894 0.13205 0.14030 0.14295 0.14479 Eigenvalues --- 0.14876 0.15423 0.15732 0.15809 0.15874 Eigenvalues --- 0.15920 0.15971 0.15987 0.15992 0.15992 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16009 0.16017 0.16021 0.16029 0.16032 Eigenvalues --- 0.16038 0.16058 0.16071 0.16078 0.16080 Eigenvalues --- 0.16098 0.16157 0.16230 0.16234 0.16361 Eigenvalues --- 0.16516 0.16604 0.16971 0.17065 0.17153 Eigenvalues --- 0.17420 0.17746 0.17979 0.18086 0.18340 Eigenvalues --- 0.18442 0.18615 0.18769 0.18913 0.19382 Eigenvalues --- 0.19767 0.20268 0.21884 0.22112 0.22142 Eigenvalues --- 0.22162 0.22781 0.23382 0.23480 0.23541 Eigenvalues --- 0.23684 0.24403 0.24553 0.24721 0.24827 Eigenvalues --- 0.24909 0.24966 0.25425 0.25650 0.26295 Eigenvalues --- 0.27626 0.28028 0.28115 0.28200 0.28260 Eigenvalues --- 0.28313 0.28322 0.28330 0.28342 0.28402 Eigenvalues --- 0.28429 0.28452 0.28548 0.28562 0.28593 Eigenvalues --- 0.28669 0.28751 0.29196 0.29279 0.29469 Eigenvalues --- 0.29744 0.29801 0.30179 0.30508 0.31178 Eigenvalues --- 0.31568 0.32295 0.33569 0.33755 0.33767 Eigenvalues --- 0.33780 0.33785 0.33789 0.33793 0.33798 Eigenvalues --- 0.33802 0.33809 0.33813 0.33814 0.33818 Eigenvalues --- 0.33823 0.33839 0.33843 0.33852 0.33861 Eigenvalues --- 0.33864 0.33879 0.33885 0.33890 0.33891 Eigenvalues --- 0.33895 0.33897 0.33912 0.33913 0.33919 Eigenvalues --- 0.33927 0.33930 0.33939 0.33946 0.33952 Eigenvalues --- 0.33981 0.34002 0.34007 0.34027 0.34040 Eigenvalues --- 0.34044 0.34058 0.34085 0.34135 0.34148 Eigenvalues --- 0.34156 0.34206 0.34251 0.34316 0.34333 Eigenvalues --- 0.34383 0.34440 0.34483 0.34590 0.34634 Eigenvalues --- 0.34843 0.34877 0.34915 0.34919 0.34921 Eigenvalues --- 0.34923 0.34927 0.34993 0.35006 0.35049 Eigenvalues --- 0.35053 0.35148 0.35173 0.35250 0.35315 Eigenvalues --- 0.36973 0.38298 0.38774 0.39002 0.39648 Eigenvalues --- 0.39955 0.41603 0.42554 0.42703 0.43054 Eigenvalues --- 0.43250 0.44483 0.45169 0.45231 0.45279 Eigenvalues --- 0.45433 0.45516 0.45540 0.45580 0.45822 Eigenvalues --- 0.46606 0.46653 0.46876 0.47097 0.56274 Eigenvalues --- 0.61896 0.64764 0.73140 0.81059 1.18951 Eigenvalues --- 2.35475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.71710238D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.83D-07 SmlDif= 1.00D-05 RMS Error= 0.5638574182D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43053 0.56404 0.00073 -0.01051 0.01521 Iteration 1 RMS(Cart)= 0.02169987 RMS(Int)= 0.00015912 Iteration 2 RMS(Cart)= 0.00027303 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000149 ITry= 1 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78663 0.00028 0.00468 -0.00225 0.00242 4.78905 R2 3.78581 -0.00004 0.00101 -0.00093 0.00008 3.78590 R3 3.79420 -0.00002 0.00229 -0.00058 0.00171 3.79591 R4 4.72714 -0.00030 -0.00072 0.00047 -0.00025 4.72689 R5 3.79953 -0.00089 -0.00141 0.00010 -0.00130 3.79823 R6 3.79668 -0.00030 -0.00047 0.00063 0.00016 3.79683 R7 2.67798 0.00062 0.00064 -0.00004 0.00060 2.67859 R8 2.68316 -0.00072 -0.00002 -0.00048 -0.00050 2.68266 R9 2.64973 0.00059 0.00005 0.00049 0.00054 2.65027 R10 2.88279 0.00067 0.00010 0.00063 0.00073 2.88353 R11 2.05714 -0.00018 -0.00013 -0.00007 -0.00021 2.05694 R12 2.63243 -0.00013 0.00002 -0.00019 -0.00017 2.63227 R13 2.05774 0.00002 -0.00001 0.00004 0.00003 2.05777 R14 2.63044 -0.00006 -0.00037 0.00038 0.00002 2.63046 R15 2.05743 -0.00006 -0.00006 -0.00013 -0.00018 2.05725 R16 2.64976 -0.00003 0.00027 -0.00038 -0.00011 2.64965 R17 2.88733 0.00001 0.00061 -0.00054 0.00007 2.88740 R18 2.07160 -0.00016 -0.00005 -0.00020 -0.00025 2.07136 R19 2.91308 0.00037 0.00015 0.00031 0.00047 2.91355 R20 2.91373 -0.00013 -0.00001 -0.00019 -0.00020 2.91353 R21 2.07534 -0.00021 -0.00006 -0.00014 -0.00020 2.07514 R22 2.07559 0.00001 -0.00005 0.00003 -0.00001 2.07557 R23 2.07391 0.00000 0.00000 -0.00002 -0.00002 2.07389 R24 2.07254 0.00008 -0.00005 0.00032 0.00027 2.07281 R25 2.07598 -0.00002 -0.00005 0.00000 -0.00005 2.07593 R26 2.07657 0.00000 -0.00002 0.00004 0.00002 2.07658 R27 2.06679 0.00025 0.00017 -0.00013 0.00004 2.06683 R28 2.90840 -0.00001 0.00000 0.00015 0.00015 2.90855 R29 2.91468 -0.00002 0.00004 0.00000 0.00004 2.91473 R30 2.07678 -0.00005 -0.00018 0.00006 -0.00012 2.07665 R31 2.07531 0.00005 0.00006 -0.00005 0.00001 2.07532 R32 2.06918 -0.00013 -0.00047 0.00048 0.00001 2.06919 R33 2.07432 -0.00001 0.00007 -0.00007 0.00001 2.07432 R34 2.07666 0.00000 -0.00008 0.00011 0.00002 2.07668 R35 2.07517 -0.00001 -0.00001 0.00005 0.00004 2.07521 R36 2.68120 -0.00022 0.00003 0.00019 0.00022 2.68142 R37 2.68126 -0.00007 0.00056 -0.00018 0.00038 2.68164 R38 2.64985 0.00022 0.00004 0.00005 0.00009 2.64994 R39 2.88329 -0.00032 -0.00056 0.00042 -0.00013 2.88315 R40 2.05795 -0.00016 -0.00006 -0.00013 -0.00020 2.05775 R41 2.63293 -0.00006 -0.00020 0.00019 -0.00001 2.63292 R42 2.05761 0.00003 0.00005 -0.00001 0.00005 2.05766 R43 2.63207 -0.00038 -0.00035 0.00000 -0.00034 2.63173 R44 2.05694 -0.00001 -0.00010 0.00003 -0.00007 2.05686 R45 2.64867 -0.00007 -0.00006 -0.00010 -0.00015 2.64852 R46 2.89001 -0.00011 -0.00005 -0.00022 -0.00027 2.88974 R47 2.06010 -0.00022 -0.00042 0.00033 -0.00009 2.06001 R48 2.90953 0.00026 -0.00009 0.00050 0.00041 2.90994 R49 2.91180 0.00031 0.00043 -0.00001 0.00042 2.91222 R50 2.07665 -0.00013 -0.00004 -0.00015 -0.00019 2.07646 R51 2.07549 -0.00007 0.00007 -0.00013 -0.00006 2.07543 R52 2.06753 0.00029 0.00032 -0.00024 0.00008 2.06762 R53 2.07283 -0.00005 0.00008 -0.00007 0.00001 2.07284 R54 2.07677 0.00004 0.00004 0.00000 0.00004 2.07681 R55 2.07587 -0.00006 -0.00012 0.00005 -0.00007 2.07580 R56 2.07532 0.00007 -0.00004 0.00007 0.00003 2.07535 R57 2.91323 -0.00012 0.00013 -0.00034 -0.00022 2.91301 R58 2.91224 0.00016 0.00032 0.00002 0.00034 2.91258 R59 2.07593 -0.00011 -0.00023 0.00007 -0.00016 2.07577 R60 2.07543 0.00002 0.00007 -0.00003 0.00004 2.07547 R61 2.07094 -0.00008 0.00009 -0.00012 -0.00003 2.07091 R62 2.07271 0.00012 -0.00004 0.00023 0.00018 2.07289 R63 2.07649 -0.00001 0.00011 -0.00009 0.00002 2.07650 R64 2.07635 0.00000 -0.00007 0.00006 -0.00001 2.07633 R65 2.67877 -0.00085 -0.00066 0.00019 -0.00047 2.67830 R66 2.68623 -0.00085 -0.00017 -0.00038 -0.00056 2.68567 R67 2.65199 0.00003 -0.00001 -0.00002 -0.00003 2.65196 R68 2.88220 0.00023 0.00029 0.00014 0.00043 2.88263 R69 2.05672 -0.00003 0.00002 -0.00007 -0.00006 2.05666 R70 2.62903 0.00033 0.00009 0.00020 0.00028 2.62932 R71 2.05790 -0.00003 -0.00003 -0.00001 -0.00004 2.05786 R72 2.63026 0.00033 0.00023 -0.00002 0.00021 2.63047 R73 2.05714 -0.00002 0.00003 -0.00005 -0.00002 2.05711 R74 2.64919 0.00003 -0.00017 0.00010 -0.00007 2.64912 R75 2.88829 0.00022 -0.00023 0.00050 0.00028 2.88857 R76 2.07003 0.00008 -0.00027 0.00026 -0.00001 2.07002 R77 2.91463 0.00018 -0.00040 0.00058 0.00018 2.91480 R78 2.91227 0.00008 0.00022 -0.00004 0.00018 2.91245 R79 2.07607 -0.00007 -0.00007 0.00000 -0.00007 2.07600 R80 2.07182 -0.00004 0.00001 -0.00015 -0.00014 2.07168 R81 2.07082 0.00002 0.00020 -0.00010 0.00011 2.07093 R82 2.07237 0.00015 0.00006 -0.00006 0.00000 2.07237 R83 2.07278 -0.00004 -0.00001 -0.00007 -0.00008 2.07270 R84 2.07590 -0.00010 -0.00005 -0.00005 -0.00009 2.07581 R85 2.06661 0.00019 -0.00015 0.00018 0.00003 2.06664 R86 2.90874 0.00012 0.00002 0.00013 0.00015 2.90890 R87 2.91667 0.00024 -0.00007 0.00028 0.00021 2.91688 R88 2.67152 0.00018 0.00082 -0.00036 0.00046 2.67197 R89 2.68216 0.00072 -0.00015 0.00073 0.00058 2.68274 R90 2.65403 -0.00025 -0.00048 0.00012 -0.00036 2.65366 R91 2.88066 0.00012 0.00025 -0.00031 -0.00006 2.88060 R92 2.05765 -0.00002 -0.00009 0.00006 -0.00003 2.05762 R93 2.62741 -0.00004 0.00051 -0.00036 0.00015 2.62756 R94 2.05791 0.00003 0.00006 -0.00002 0.00004 2.05796 R95 2.63633 0.00001 -0.00044 0.00029 -0.00015 2.63618 R96 2.05434 -0.00001 0.00019 -0.00015 0.00004 2.05438 R97 2.64665 0.00004 0.00008 0.00003 0.00011 2.64676 R98 2.88668 0.00010 -0.00046 0.00065 0.00019 2.88687 R99 2.05938 0.00031 0.00027 -0.00003 0.00024 2.05962 R100 2.90863 0.00010 0.00033 -0.00009 0.00024 2.90887 R101 2.91337 -0.00006 -0.00018 0.00007 -0.00011 2.91326 R102 2.07562 0.00015 0.00010 0.00003 0.00013 2.07574 R103 2.07557 -0.00002 0.00008 -0.00010 -0.00002 2.07555 R104 2.07026 0.00004 0.00002 -0.00011 -0.00009 2.07017 R105 2.07723 -0.00001 -0.00010 0.00012 0.00002 2.07726 R106 2.07669 -0.00002 -0.00003 0.00000 -0.00003 2.07666 R107 2.07541 -0.00005 -0.00012 0.00004 -0.00008 2.07533 R108 2.07910 -0.00001 -0.00002 -0.00014 -0.00017 2.07893 R109 2.91996 0.00000 -0.00036 -0.00005 -0.00041 2.91955 R110 2.90517 0.00020 0.00027 0.00049 0.00076 2.90593 R111 2.07676 0.00008 -0.00002 0.00007 0.00005 2.07681 R112 2.07641 -0.00001 0.00016 -0.00017 -0.00001 2.07640 R113 2.07515 -0.00021 0.00001 -0.00015 -0.00013 2.07502 R114 2.07411 0.00016 0.00019 -0.00015 0.00005 2.07416 R115 2.07450 -0.00004 0.00009 -0.00005 0.00004 2.07454 R116 2.07617 -0.00005 -0.00015 0.00000 -0.00014 2.07603 R117 2.07521 0.00016 0.00015 0.00000 0.00015 2.07535 R118 2.06884 0.00014 0.00001 0.00007 0.00008 2.06892 R119 2.07614 0.00000 0.00006 -0.00006 0.00000 2.07614 R120 2.07462 0.00003 -0.00001 0.00006 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0.00014 0.00232 0.00053 0.00285 -0.04844 D248 3.08241 0.00027 0.00375 0.00003 0.00378 3.08618 D249 -0.03508 0.00008 0.00102 -0.00114 -0.00012 -0.03520 D250 -2.09003 0.00009 0.00154 -0.00205 -0.00051 -2.09054 D251 2.00428 0.00006 0.00126 -0.00095 0.00030 2.00458 D252 -3.13382 -0.00014 -0.00250 -0.00127 -0.00377 -3.13758 D253 1.09442 -0.00013 -0.00198 -0.00219 -0.00416 1.09025 D254 -1.09446 -0.00016 -0.00226 -0.00109 -0.00335 -1.09781 D255 3.13367 -0.00003 0.00076 -0.00037 0.00039 3.13406 D256 -0.01792 0.00003 0.00129 0.00016 0.00146 -0.01646 D257 -0.01588 0.00010 0.00220 -0.00088 0.00132 -0.01456 D258 3.11572 0.00015 0.00273 -0.00035 0.00239 3.11810 D259 -3.12663 0.00002 0.00025 -0.00028 -0.00003 -3.12666 D260 0.02466 -0.00009 -0.00109 0.00006 -0.00103 0.02362 D261 0.00499 0.00007 0.00078 0.00025 0.00103 0.00602 D262 -3.12691 -0.00004 -0.00056 0.00059 0.00003 -3.12688 D263 0.00549 0.00005 -0.00080 -0.00036 -0.00115 0.00433 D264 -3.09237 -0.00001 -0.00024 -0.00154 -0.00178 -3.09415 D265 -3.12635 -0.00006 -0.00216 -0.00001 -0.00217 -3.12852 D266 0.05898 -0.00011 -0.00160 -0.00120 -0.00280 0.05618 D267 0.64145 -0.00023 -0.02973 0.00031 -0.02942 0.61203 D268 -1.38824 -0.00045 -0.02916 -0.00100 -0.03016 -1.41840 D269 2.71293 -0.00026 -0.03033 0.00073 -0.02960 2.68334 D270 -2.54503 -0.00021 -0.03035 0.00152 -0.02883 -2.57386 D271 1.70847 -0.00043 -0.02978 0.00020 -0.02957 1.67889 D272 -0.47354 -0.00024 -0.03095 0.00194 -0.02901 -0.50255 D273 -1.06653 0.00004 0.00284 -0.00094 0.00189 -1.06463 D274 3.12986 0.00003 0.00247 -0.00075 0.00172 3.13157 D275 1.04087 0.00003 0.00246 -0.00056 0.00190 1.04277 D276 -3.13957 -0.00002 0.00280 -0.00154 0.00126 -3.13831 D277 1.05681 -0.00003 0.00243 -0.00135 0.00108 1.05790 D278 -1.03217 -0.00003 0.00242 -0.00116 0.00127 -1.03090 D279 1.11518 0.00005 0.00337 -0.00228 0.00109 1.11627 D280 -0.97162 0.00003 0.00301 -0.00209 0.00092 -0.97070 D281 -3.06061 0.00004 0.00300 -0.00190 0.00110 -3.05951 D282 -0.99478 -0.00011 -0.00065 0.00185 0.00120 -0.99359 D283 -3.08779 -0.00011 -0.00016 0.00110 0.00094 -3.08685 D284 1.10248 -0.00011 -0.00027 0.00127 0.00099 1.10347 D285 1.06257 0.00004 0.00040 0.00152 0.00191 1.06449 D286 -1.03043 0.00004 0.00089 0.00076 0.00165 -1.02877 D287 -3.12335 0.00005 0.00078 0.00093 0.00171 -3.12164 D288 3.09017 0.00009 0.00012 0.00202 0.00214 3.09231 D289 0.99717 0.00009 0.00061 0.00126 0.00188 0.99905 D290 -1.09575 0.00009 0.00050 0.00143 0.00193 -1.09382 D291 -1.12057 0.00009 0.00187 -0.00175 0.00011 -1.12046 D292 3.07028 0.00012 0.00093 -0.00071 0.00022 3.07050 D293 0.96714 0.00008 0.00169 -0.00131 0.00038 0.96752 D294 3.12834 -0.00010 0.00123 -0.00224 -0.00101 3.12733 D295 1.03601 -0.00007 0.00029 -0.00120 -0.00091 1.03510 D296 -1.06713 -0.00011 0.00105 -0.00180 -0.00075 -1.06788 D297 1.10455 -0.00005 0.00036 -0.00157 -0.00122 1.10333 D298 -0.98778 -0.00002 -0.00058 -0.00053 -0.00111 -0.98890 D299 -3.09092 -0.00006 0.00018 -0.00113 -0.00095 -3.09187 D300 -0.90719 -0.00009 -0.00094 -0.00342 -0.00436 -0.91155 D301 -3.00507 -0.00005 -0.00055 -0.00352 -0.00407 -3.00914 D302 1.20586 -0.00008 -0.00147 -0.00307 -0.00454 1.20132 D303 1.17197 -0.00004 -0.00060 -0.00355 -0.00414 1.16782 D304 -0.92592 0.00001 -0.00021 -0.00364 -0.00385 -0.92977 D305 -2.99817 -0.00002 -0.00112 -0.00320 -0.00432 -3.00249 D306 -3.08342 0.00004 0.00010 -0.00399 -0.00389 -3.08731 D307 1.10188 0.00009 0.00049 -0.00409 -0.00360 1.09828 D308 -0.97038 0.00006 -0.00043 -0.00364 -0.00407 -0.97445 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.171092 0.001800 NO RMS Displacement 0.021717 0.001200 NO Predicted change in Energy=-1.038750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 09:15:10 2017, MaxMem= 2147483648 cpu: 18.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.22D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.895892 -0.455890 0.739001 2 33 0 -1.763412 -0.036649 0.535430 3 32 0 0.085763 -0.683026 -1.020062 4 6 0 3.651513 -1.305726 0.281589 5 6 0 3.762109 -2.444003 -0.555817 6 6 0 5.040459 -2.916060 -0.887305 7 1 0 5.129357 -3.770889 -1.555260 8 6 0 6.190566 -2.325769 -0.368572 9 1 0 7.173911 -2.705317 -0.641950 10 6 0 6.068480 -1.269120 0.529308 11 1 0 6.959853 -0.834152 0.978101 12 6 0 4.813591 -0.750036 0.878295 13 6 0 2.563254 -3.196947 -1.125190 14 1 0 1.653749 -2.835917 -0.631304 15 6 0 2.634532 -4.708717 -0.830969 16 1 0 3.478337 -5.180926 -1.351416 17 1 0 1.711370 -5.194925 -1.174098 18 1 0 2.749728 -4.893022 0.244748 19 6 0 2.403992 -2.945173 -2.637906 20 1 0 2.288023 -1.876694 -2.857119 21 1 0 1.519658 -3.471759 -3.021881 22 1 0 3.288417 -3.309804 -3.178622 23 6 0 4.782853 0.346783 1.941623 24 1 0 3.741839 0.628212 2.124120 25 6 0 5.523832 1.621809 1.500935 26 1 0 6.588013 1.410550 1.326268 27 1 0 5.452633 2.386578 2.285874 28 1 0 5.092509 2.029612 0.580820 29 6 0 5.335456 -0.182657 3.280780 30 1 0 4.784253 -1.074570 3.605705 31 1 0 5.244117 0.590369 4.056496 32 1 0 6.396510 -0.450475 3.189261 33 6 0 2.266910 1.448391 0.218458 34 6 0 2.932031 1.809400 -0.981830 35 6 0 3.238092 3.160336 -1.200266 36 1 0 3.757148 3.437833 -2.116406 37 6 0 2.895253 4.144349 -0.275384 38 1 0 3.159436 5.185033 -0.456529 39 6 0 2.178285 3.789462 0.864565 40 1 0 1.868727 4.559457 1.568835 41 6 0 1.831972 2.455385 1.118752 42 6 0 3.301648 0.823951 -2.086381 43 1 0 3.013518 -0.178845 -1.770596 44 6 0 4.816211 0.795221 -2.362928 45 1 0 5.167836 1.775217 -2.714164 46 1 0 5.039293 0.052638 -3.140744 47 1 0 5.372698 0.524641 -1.460575 48 6 0 2.514921 1.122066 -3.377549 49 1 0 1.436350 1.036577 -3.197091 50 1 0 2.794442 0.403093 -4.160327 51 1 0 2.728360 2.133111 -3.750192 52 6 0 0.994119 2.161398 2.363735 53 1 0 0.679134 1.109812 2.331280 54 6 0 -0.297252 3.002397 2.399883 55 1 0 -0.073273 4.073470 2.495957 56 1 0 -0.909311 2.705798 3.262242 57 1 0 -0.891682 2.855238 1.491069 58 6 0 1.816066 2.358175 3.652610 59 1 0 2.694059 1.700801 3.667995 60 1 0 1.201405 2.137016 4.536197 61 1 0 2.166408 3.396821 3.728265 62 6 0 -2.973614 1.467738 -0.023207 63 6 0 -2.594904 2.482412 -0.937397 64 6 0 -3.564820 3.402467 -1.364212 65 1 0 -3.281647 4.162055 -2.090380 66 6 0 -4.866742 3.369026 -0.874513 67 1 0 -5.605724 4.087838 -1.225336 68 6 0 -5.203789 2.428835 0.095056 69 1 0 -6.205099 2.428196 0.522113 70 6 0 -4.274983 1.481453 0.547802 71 6 0 -1.185628 2.658554 -1.494019 72 1 0 -0.501793 1.993187 -0.955895 73 6 0 -0.658163 4.091747 -1.277497 74 1 0 -1.212617 4.816859 -1.888772 75 1 0 0.400555 4.135874 -1.558584 76 1 0 -0.745405 4.389368 -0.226412 77 6 0 -1.122356 2.293079 -2.989921 78 1 0 -1.321935 1.227053 -3.152391 79 1 0 -0.127934 2.521288 -3.392501 80 1 0 -1.864994 2.872876 -3.554690 81 6 0 -4.723759 0.567343 1.687763 82 1 0 -3.897134 -0.094136 1.961881 83 6 0 -2.969616 -1.578956 0.084609 84 6 0 -3.582359 -1.694219 -1.184450 85 6 0 -4.469138 -2.759514 -1.409645 86 1 0 -4.951486 -2.845864 -2.381999 87 6 0 -4.732630 -3.702429 -0.422315 88 1 0 -5.428821 -4.517844 -0.613069 89 6 0 -4.091285 -3.604579 0.812654 90 1 0 -4.292211 -4.353834 1.574296 91 6 0 -3.205230 -2.555359 1.087861 92 6 0 -3.305001 -0.757700 -2.354767 93 1 0 -2.601587 0.007253 -2.026218 94 6 0 -4.570550 -0.020910 -2.829095 95 1 0 -5.332765 -0.732220 -3.174970 96 1 0 -4.322887 0.648276 -3.664077 97 1 0 -4.993888 0.580810 -2.017427 98 6 0 -2.627612 -1.517676 -3.512439 99 1 0 -1.699423 -1.996830 -3.170096 100 1 0 -2.382381 -0.821556 -4.326626 101 1 0 -3.287027 -2.298492 -3.914407 102 6 0 -2.473338 -2.514236 2.428159 103 1 0 -2.334744 -1.457207 2.699738 104 6 0 -1.066512 -3.134202 2.275266 105 1 0 -1.153061 -4.198950 2.017147 106 1 0 -0.501746 -3.045775 3.213640 107 1 0 -0.498263 -2.634996 1.479273 108 6 0 -3.227895 -3.177114 3.592596 109 1 0 -4.250140 -2.787525 3.681788 110 1 0 -2.695454 -2.982141 4.532627 111 1 0 -3.284547 -4.266865 3.465597 112 6 0 -5.913220 -0.324474 1.288570 113 1 0 -6.192290 -0.977281 2.126468 114 1 0 -5.660183 -0.953493 0.428948 115 1 0 -6.786547 0.290157 1.030599 116 6 0 -5.049115 1.396476 2.948408 117 1 0 -4.188958 2.009988 3.246800 118 1 0 -5.310302 0.727264 3.780008 119 1 0 -5.900428 2.066634 2.769533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762704 0.0415829 0.0371136 Leave Link 202 at Sat Oct 7 09:15:11 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11002.2422901533 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3344431866 Hartrees. Nuclear repulsion after empirical dispersion term = 11001.9078469668 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 09:15:11 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.87D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8352584824 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1533 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 09:22:35 2017, MaxMem= 2147483648 cpu: 3550.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 09:22:36 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000330 0.000757 0.001141 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26443535981 Leave Link 401 at Sat Oct 7 09:23:18 2017, MaxMem= 2147483648 cpu: 336.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22216048546 DIIS: error= 6.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22216048546 IErMin= 1 ErrMin= 6.55D-04 ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-03 BMatP= 4.57D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=3.66D-03 OVMax= 7.29D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.13D-05 CP: 1.00D+00 E= -8421.22394830735 Delta-E= -0.001787821893 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22394830735 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 4.57D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-02 0.995D+00 Coeff: 0.530D-02 0.995D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=9.54D-06 MaxDP=2.48D-03 DE=-1.79D-03 OVMax= 7.34D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.48D-06 CP: 1.00D+00 9.75D-01 E= -8421.22388660270 Delta-E= 0.000061704646 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22394830735 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 3.57D-05 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: -0.218D-02 0.724D+00 0.278D+00 Coeff-En: 0.000D+00 0.809D+00 0.191D+00 Coeff: -0.109D-02 0.767D+00 0.234D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.99D-03 DE= 6.17D-05 OVMax= 7.68D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 9.96D-01 3.63D-01 E= -8421.22395686914 Delta-E= -0.000070266433 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22395686914 IErMin= 4 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.452D+00 0.154D+00 0.397D+00 Coeff: -0.204D-02 0.452D+00 0.154D+00 0.397D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=7.34D-04 DE=-7.03D-05 OVMax= 3.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22596244023 Delta-E= -0.002005571092 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22596244023 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-05 BMatP= 5.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=7.34D-04 DE=-2.01D-03 OVMax= 1.11D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -8421.22593020028 Delta-E= 0.000032239950 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22596244023 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 5.18D-05 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.794D+00 0.206D+00 Coeff: 0.731D+00 0.269D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=2.80D-03 DE= 3.22D-05 OVMax= 1.46D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.68D-06 CP: 1.00D+00 8.88D-01 E= -8421.22596321018 Delta-E= -0.000033009906 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22596321018 IErMin= 1 ErrMin= 3.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 5.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-01 0.323D+00 0.615D+00 Coeff: 0.625D-01 0.323D+00 0.615D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.31D-03 DE=-3.30D-05 OVMax= 6.42D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 9.53D-01 6.16D-01 E= -8421.22597169509 Delta-E= -0.000008484909 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22597169509 IErMin= 4 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 3.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.225D+00 0.479D+00 0.300D+00 Coeff: -0.428D-02 0.225D+00 0.479D+00 0.300D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=6.01D-04 DE=-8.48D-06 OVMax= 1.51D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.56D-07 CP: 1.00D+00 9.54D-01 6.92D-01 4.38D-01 E= -8421.22597524891 Delta-E= -0.000003553814 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22597524891 IErMin= 5 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.119D+00 0.255D+00 0.193D+00 0.439D+00 Coeff: -0.598D-02 0.119D+00 0.255D+00 0.193D+00 0.439D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=5.40D-05 DE=-3.55D-06 OVMax= 1.23D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 9.56D-01 6.89D-01 4.61D-01 8.93D-01 E= -8421.22597532153 Delta-E= -0.000000072625 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22597532153 IErMin= 6 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.342D-01 0.720D-01 0.756D-01 0.330D+00 0.491D+00 Coeff: -0.325D-02 0.342D-01 0.720D-01 0.756D-01 0.330D+00 0.491D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=3.07D-05 DE=-7.26D-08 OVMax= 4.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.57D-01 6.89D-01 4.72D-01 9.28D-01 CP: 9.41D-01 E= -8421.22597533756 Delta-E= -0.000000016029 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22597533756 IErMin= 7 ErrMin= 8.92D-07 ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.256D-02 0.365D-02 0.184D-01 0.152D+00 0.346D+00 Coeff-Com: 0.478D+00 Coeff: -0.119D-02 0.256D-02 0.365D-02 0.184D-01 0.152D+00 0.346D+00 Coeff: 0.478D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.71D-05 DE=-1.60D-08 OVMax= 2.22D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 9.58D-01 6.91D-01 4.80D-01 9.55D-01 CP: 9.67D-01 8.47D-01 E= -8421.22597534106 Delta-E= -0.000000003500 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22597534106 IErMin= 8 ErrMin= 4.87D-07 ErrMax= 4.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03-0.338D-02-0.885D-02 0.110D-02 0.545D-01 0.164D+00 Coeff-Com: 0.341D+00 0.452D+00 Coeff: -0.345D-03-0.338D-02-0.885D-02 0.110D-02 0.545D-01 0.164D+00 Coeff: 0.341D+00 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=7.73D-06 DE=-3.50D-09 OVMax= 9.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 9.58D-01 6.90D-01 4.81D-01 9.69D-01 CP: 9.82D-01 8.75D-01 8.12D-01 E= -8421.22597534171 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22597534171 IErMin= 9 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-05-0.332D-02-0.815D-02-0.327D-02 0.970D-02 0.532D-01 Coeff-Com: 0.160D+00 0.337D+00 0.455D+00 Coeff: 0.782D-05-0.332D-02-0.815D-02-0.327D-02 0.970D-02 0.532D-01 Coeff: 0.160D+00 0.337D+00 0.455D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.49D-06 DE=-6.51D-10 OVMax= 3.71D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 1.00D+00 9.58D-01 6.90D-01 4.83D-01 9.72D-01 CP: 9.93D-01 8.86D-01 8.57D-01 7.88D-01 E= -8421.22597534127 Delta-E= 0.000000000440 Rises=F Damp=F DIIS: error= 8.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22597534171 IErMin=10 ErrMin= 8.32D-08 ErrMax= 8.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-11 BMatP= 5.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-04-0.150D-02-0.374D-02-0.241D-02-0.514D-02 0.105D-02 Coeff-Com: 0.392D-01 0.139D+00 0.327D+00 0.507D+00 Coeff: 0.717D-04-0.150D-02-0.374D-02-0.241D-02-0.514D-02 0.105D-02 Coeff: 0.392D-01 0.139D+00 0.327D+00 0.507D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.03D-06 DE= 4.40D-10 OVMax= 2.13D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.38D-09 CP: 1.00D+00 9.58D-01 6.91D-01 4.83D-01 9.74D-01 CP: 9.97D-01 8.96D-01 8.74D-01 8.79D-01 8.73D-01 E= -8421.22597534250 Delta-E= -0.000000001230 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22597534250 IErMin=11 ErrMin= 4.39D-08 ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 9.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.361D-03-0.104D-02-0.982D-03-0.553D-02-0.101D-01 Coeff-Com: -0.485D-02 0.289D-01 0.136D+00 0.355D+00 0.503D+00 Coeff: 0.490D-04-0.361D-03-0.104D-02-0.982D-03-0.553D-02-0.101D-01 Coeff: -0.485D-02 0.289D-01 0.136D+00 0.355D+00 0.503D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=2.92D-07 DE=-1.23D-09 OVMax= 7.48D-07 SCF Done: E(UB97D) = -8421.22597534 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403781320077D+03 PE=-4.201096736387D+04 EE= 1.418405222149D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 09:39:30 2017, MaxMem= 2147483648 cpu: 7757.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 09:39:32 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 09:39:33 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 09:41:29 2017, MaxMem= 2147483648 cpu: 932.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.63936964D-02 1.39720903D-01 1.32363010D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000228558 0.000002240 -0.000302467 2 33 -0.000178858 0.000068275 -0.000139918 3 32 0.000379133 -0.000118791 0.000303903 4 6 -0.000065047 0.000016289 -0.000115737 5 6 0.000106110 0.000079295 0.000238956 6 6 -0.000177434 -0.000041170 -0.000017328 7 1 -0.000048174 -0.000085895 -0.000005929 8 6 -0.000015507 0.000044165 -0.000095705 9 1 -0.000008510 0.000010148 0.000022094 10 6 0.000077458 -0.000116016 -0.000035886 11 1 -0.000005426 -0.000037761 0.000030896 12 6 0.000125932 0.000073717 -0.000025530 13 6 -0.000078820 -0.000045894 -0.000111920 14 1 -0.000067499 0.000121965 -0.000027306 15 6 0.000039217 0.000134124 0.000018799 16 1 0.000072402 0.000006765 0.000029677 17 1 -0.000001605 0.000023671 0.000024924 18 1 -0.000006125 0.000006547 0.000006751 19 6 -0.000064162 -0.000033897 0.000062863 20 1 0.000031227 -0.000146032 0.000119777 21 1 -0.000007763 0.000022853 0.000014172 22 1 0.000023084 -0.000012726 -0.000018705 23 6 0.000029547 -0.000063508 -0.000173394 24 1 0.000032029 0.000037188 0.000100985 25 6 -0.000168186 0.000061668 -0.000153387 26 1 0.000003953 -0.000011143 -0.000022063 27 1 -0.000043885 -0.000033821 0.000040982 28 1 0.000010568 0.000144634 0.000170644 29 6 0.000064145 -0.000107151 0.000066892 30 1 0.000006047 -0.000006500 -0.000000401 31 1 -0.000035022 -0.000008853 -0.000015894 32 1 0.000004484 -0.000003434 -0.000011816 33 6 -0.000090710 -0.000055025 0.000151850 34 6 0.000098303 0.000138983 -0.000153955 35 6 0.000082597 -0.000096394 0.000034124 36 1 0.000034067 -0.000075654 0.000114547 37 6 0.000188664 0.000137654 0.000058168 38 1 -0.000003588 -0.000007943 -0.000000633 39 6 -0.000147660 -0.000028184 -0.000085907 40 1 0.000049694 -0.000019548 -0.000038334 41 6 -0.000041161 0.000136866 -0.000145628 42 6 -0.000060206 0.000288053 -0.000010076 43 1 -0.000069649 -0.000357066 -0.000083169 44 6 0.000110197 0.000005499 -0.000024926 45 1 -0.000128084 0.000147490 -0.000074382 46 1 0.000063155 -0.000055477 0.000006760 47 1 -0.000208305 0.000018801 0.000300766 48 6 0.000192806 -0.000093389 -0.000077886 49 1 -0.000050511 -0.000030836 -0.000008282 50 1 0.000000484 0.000053809 -0.000009902 51 1 -0.000006664 -0.000057422 0.000076732 52 6 0.000115668 0.000100394 -0.000068835 53 1 -0.000023000 0.000084935 0.000019502 54 6 -0.000035623 -0.000066375 0.000018172 55 1 -0.000002636 0.000065744 -0.000058121 56 1 -0.000000577 -0.000039081 0.000022277 57 1 -0.000056986 -0.000037216 0.000019347 58 6 0.000004636 -0.000183103 0.000005650 59 1 -0.000047443 0.000017628 0.000022366 60 1 -0.000007329 0.000010300 -0.000012742 61 1 -0.000007222 0.000015295 0.000055040 62 6 0.000060427 -0.000102405 -0.000357724 63 6 0.000261574 -0.000067730 0.000229730 64 6 0.000039477 0.000055255 0.000008875 65 1 0.000076640 0.000074549 0.000003195 66 6 -0.000004545 -0.000040229 0.000006765 67 1 -0.000003504 0.000035929 -0.000018388 68 6 0.000037049 0.000026117 0.000043103 69 1 0.000017820 0.000007815 -0.000017770 70 6 -0.000155281 -0.000097238 0.000083541 71 6 -0.000165037 0.000065577 -0.000057375 72 1 -0.000096624 0.000094493 0.000059939 73 6 -0.000084133 -0.000059557 0.000075367 74 1 -0.000152118 0.000019048 0.000038055 75 1 0.000053940 -0.000038846 -0.000118890 76 1 0.000007755 0.000024910 0.000032441 77 6 -0.000095617 0.000008611 -0.000134760 78 1 -0.000083095 -0.000142978 -0.000054900 79 1 0.000027681 0.000049225 0.000017718 80 1 0.000050180 -0.000011717 0.000069336 81 6 0.000002245 0.000204796 -0.000033295 82 1 -0.000060255 0.000063117 -0.000118071 83 6 -0.000064028 0.000036593 0.000213389 84 6 0.000072686 -0.000022103 -0.000173341 85 6 -0.000000744 0.000017366 -0.000055080 86 1 0.000042076 -0.000040311 0.000037263 87 6 -0.000102751 -0.000096419 0.000069980 88 1 -0.000002761 0.000016756 -0.000011416 89 6 0.000057178 0.000061299 0.000002333 90 1 -0.000090155 0.000024061 -0.000011579 91 6 -0.000129905 -0.000296141 0.000180168 92 6 0.000009315 0.000107862 0.000025972 93 1 0.000028661 0.000138348 0.000052843 94 6 -0.000015686 0.000001459 0.000039049 95 1 0.000041769 0.000079316 -0.000025149 96 1 0.000026872 0.000019955 0.000007592 97 1 -0.000002968 -0.000006475 -0.000037248 98 6 -0.000077830 -0.000020179 -0.000006893 99 1 -0.000006778 -0.000003335 0.000012034 100 1 -0.000014834 0.000005012 0.000013106 101 1 0.000017218 -0.000042842 0.000007543 102 6 0.000099212 0.000014104 0.000022518 103 1 -0.000022417 -0.000012508 0.000038056 104 6 0.000130328 -0.000078017 -0.000189593 105 1 0.000001393 0.000056573 -0.000048949 106 1 -0.000020517 -0.000024145 0.000017555 107 1 -0.000007014 -0.000176019 -0.000094691 108 6 -0.000001375 0.000146549 0.000018438 109 1 0.000150932 -0.000051217 -0.000052609 110 1 -0.000014798 0.000008184 -0.000045261 111 1 0.000010442 -0.000027478 0.000157743 112 6 -0.000098319 -0.000023323 -0.000033938 113 1 0.000036282 0.000050675 0.000054750 114 1 -0.000023078 0.000009684 -0.000046734 115 1 0.000011429 -0.000004054 -0.000012963 116 6 0.000056136 -0.000048800 0.000120227 117 1 -0.000021568 -0.000005584 -0.000021175 118 1 -0.000007209 0.000016698 -0.000029885 119 1 -0.000016560 0.000000023 0.000017608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379133 RMS 0.000090781 Leave Link 716 at Sat Oct 7 09:41:29 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816523 RMS 0.000122057 Search for a local minimum. Step number 37 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12206D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 29 31 32 33 34 35 36 37 DE= -7.34D-05 DEPred=-1.04D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1892D-01 3.2323D-01 Trust test= 7.07D-01 RLast= 1.08D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 ITU= -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00184 0.00221 0.00224 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00234 Eigenvalues --- 0.00235 0.00238 0.00240 0.00243 0.00250 Eigenvalues --- 0.00268 0.00286 0.00401 0.00411 0.00503 Eigenvalues --- 0.00536 0.00643 0.00782 0.00926 0.01054 Eigenvalues --- 0.01090 0.01165 0.01248 0.01262 0.01292 Eigenvalues --- 0.01358 0.01370 0.01429 0.01615 0.01781 Eigenvalues --- 0.01827 0.01865 0.01974 0.02030 0.02084 Eigenvalues --- 0.02110 0.02115 0.02119 0.02125 0.02126 Eigenvalues --- 0.02132 0.02146 0.02149 0.02159 0.02166 Eigenvalues --- 0.02171 0.02182 0.02193 0.02198 0.02206 Eigenvalues --- 0.02236 0.02437 0.02659 0.02823 0.02953 Eigenvalues --- 0.03288 0.03602 0.03662 0.03709 0.03753 Eigenvalues --- 0.03760 0.03831 0.03879 0.04067 0.04405 Eigenvalues --- 0.04762 0.04834 0.04847 0.04875 0.04897 Eigenvalues --- 0.04918 0.04966 0.05008 0.05244 0.05305 Eigenvalues --- 0.05325 0.05360 0.05371 0.05385 0.05409 Eigenvalues --- 0.05418 0.05429 0.05445 0.05448 0.05452 Eigenvalues --- 0.05455 0.05457 0.05458 0.05465 0.05468 Eigenvalues --- 0.05479 0.05492 0.05506 0.05540 0.05542 Eigenvalues --- 0.05546 0.05553 0.05554 0.05567 0.05571 Eigenvalues --- 0.05577 0.05581 0.05583 0.05585 0.05587 Eigenvalues --- 0.05593 0.05594 0.05615 0.05617 0.05640 Eigenvalues --- 0.05741 0.05830 0.05935 0.06187 0.06677 Eigenvalues --- 0.07391 0.07913 0.08376 0.10934 0.11152 Eigenvalues --- 0.11933 0.13253 0.14093 0.14327 0.14890 Eigenvalues --- 0.15187 0.15420 0.15745 0.15814 0.15866 Eigenvalues --- 0.15918 0.15972 0.15987 0.15992 0.15993 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16008 Eigenvalues --- 0.16016 0.16017 0.16025 0.16029 0.16036 Eigenvalues --- 0.16056 0.16063 0.16076 0.16085 0.16099 Eigenvalues --- 0.16139 0.16174 0.16212 0.16235 0.16362 Eigenvalues --- 0.16529 0.16805 0.17033 0.17083 0.17274 Eigenvalues --- 0.17730 0.17801 0.17982 0.18084 0.18374 Eigenvalues --- 0.18452 0.18759 0.18910 0.19011 0.19400 Eigenvalues --- 0.19812 0.20244 0.21877 0.22124 0.22144 Eigenvalues --- 0.22169 0.22777 0.23374 0.23478 0.23540 Eigenvalues --- 0.23665 0.24362 0.24563 0.24729 0.24843 Eigenvalues --- 0.24912 0.24970 0.25620 0.25982 0.26540 Eigenvalues --- 0.27568 0.28030 0.28117 0.28219 0.28271 Eigenvalues --- 0.28309 0.28322 0.28333 0.28362 0.28394 Eigenvalues --- 0.28428 0.28453 0.28544 0.28575 0.28595 Eigenvalues --- 0.28667 0.28804 0.29230 0.29284 0.29467 Eigenvalues --- 0.29740 0.29851 0.30199 0.30791 0.31370 Eigenvalues --- 0.32079 0.32340 0.33505 0.33738 0.33767 Eigenvalues --- 0.33783 0.33786 0.33790 0.33793 0.33797 Eigenvalues --- 0.33801 0.33808 0.33813 0.33814 0.33818 Eigenvalues --- 0.33823 0.33836 0.33841 0.33852 0.33864 Eigenvalues --- 0.33865 0.33880 0.33885 0.33891 0.33891 Eigenvalues --- 0.33895 0.33897 0.33913 0.33915 0.33919 Eigenvalues --- 0.33927 0.33931 0.33941 0.33948 0.33952 Eigenvalues --- 0.33965 0.33988 0.34015 0.34033 0.34043 Eigenvalues --- 0.34048 0.34074 0.34085 0.34129 0.34146 Eigenvalues --- 0.34189 0.34226 0.34278 0.34331 0.34350 Eigenvalues --- 0.34396 0.34418 0.34557 0.34587 0.34627 Eigenvalues --- 0.34870 0.34897 0.34915 0.34919 0.34921 Eigenvalues --- 0.34924 0.34935 0.34993 0.35010 0.35045 Eigenvalues --- 0.35067 0.35146 0.35204 0.35257 0.35799 Eigenvalues --- 0.37058 0.38126 0.38761 0.39382 0.39653 Eigenvalues --- 0.40468 0.41822 0.42679 0.42746 0.43087 Eigenvalues --- 0.43271 0.44363 0.45171 0.45221 0.45256 Eigenvalues --- 0.45432 0.45503 0.45553 0.45603 0.45970 Eigenvalues --- 0.46584 0.46659 0.46832 0.47109 0.53085 Eigenvalues --- 0.62899 0.63447 0.74942 0.80875 1.19999 Eigenvalues --- 2.34900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.86987597D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.34D-04 SmlDif= 1.00D-05 RMS Error= 0.2904945025D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.68909 0.15979 0.13466 0.00738 0.00908 Iteration 1 RMS(Cart)= 0.01167503 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ITry= 1 IFail=0 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78905 -0.00011 0.00060 -0.00156 -0.00095 4.78810 R2 3.78590 0.00013 0.00023 -0.00014 0.00009 3.78598 R3 3.79591 -0.00006 0.00012 -0.00022 -0.00010 3.79581 R4 4.72689 -0.00040 -0.00009 -0.00318 -0.00327 4.72362 R5 3.79823 -0.00029 0.00002 -0.00095 -0.00093 3.79730 R6 3.79683 -0.00013 -0.00016 -0.00054 -0.00070 3.79613 R7 2.67859 -0.00002 -0.00003 -0.00001 -0.00003 2.67855 R8 2.68266 0.00000 0.00011 -0.00009 0.00002 2.68268 R9 2.65027 0.00020 -0.00015 0.00050 0.00034 2.65061 R10 2.88353 -0.00002 -0.00019 0.00037 0.00018 2.88371 R11 2.05694 -0.00005 0.00002 -0.00011 -0.00009 2.05685 R12 2.63227 -0.00011 0.00007 -0.00022 -0.00015 2.63212 R13 2.05777 0.00000 -0.00001 0.00002 0.00001 2.05778 R14 2.63046 -0.00002 -0.00011 0.00018 0.00007 2.63053 R15 2.05725 0.00003 0.00004 -0.00001 0.00003 2.05728 R16 2.64965 -0.00005 0.00013 -0.00030 -0.00017 2.64948 R17 2.88740 -0.00003 0.00016 -0.00040 -0.00023 2.88717 R18 2.07136 -0.00009 0.00006 -0.00019 -0.00012 2.07123 R19 2.91355 0.00016 -0.00009 0.00040 0.00031 2.91386 R20 2.91353 -0.00014 0.00006 -0.00035 -0.00030 2.91323 R21 2.07514 -0.00007 0.00004 -0.00018 -0.00014 2.07500 R22 2.07557 0.00001 -0.00001 0.00003 0.00002 2.07559 R23 2.07389 0.00001 0.00001 -0.00001 0.00000 2.07389 R24 2.07281 0.00013 -0.00010 0.00038 0.00028 2.07309 R25 2.07593 0.00000 0.00000 0.00002 0.00002 2.07595 R26 2.07658 -0.00001 -0.00001 0.00002 0.00000 2.07659 R27 2.06683 0.00005 0.00005 -0.00024 -0.00018 2.06665 R28 2.90855 -0.00010 -0.00003 -0.00004 -0.00007 2.90848 R29 2.91473 -0.00002 -0.00001 -0.00004 -0.00005 2.91468 R30 2.07665 0.00000 -0.00002 0.00003 0.00002 2.07667 R31 2.07532 0.00005 0.00002 0.00004 0.00006 2.07538 R32 2.06919 -0.00018 -0.00015 -0.00004 -0.00020 2.06900 R33 2.07432 0.00000 0.00002 -0.00004 -0.00002 2.07430 R34 2.07668 -0.00001 -0.00003 0.00005 0.00002 2.07669 R35 2.07521 0.00000 -0.00002 0.00004 0.00002 2.07523 R36 2.68142 0.00005 -0.00009 0.00039 0.00030 2.68172 R37 2.68164 -0.00013 0.00002 0.00007 0.00009 2.68173 R38 2.64994 0.00012 -0.00002 0.00019 0.00017 2.65011 R39 2.88315 -0.00007 -0.00014 0.00016 0.00002 2.88317 R40 2.05775 -0.00008 0.00004 -0.00020 -0.00016 2.05760 R41 2.63292 -0.00013 -0.00006 -0.00003 -0.00009 2.63283 R42 2.05766 0.00001 0.00000 0.00002 0.00002 2.05768 R43 2.63173 -0.00028 0.00000 -0.00040 -0.00039 2.63133 R44 2.05686 0.00000 0.00000 -0.00002 -0.00002 2.05684 R45 2.64852 -0.00007 0.00004 -0.00012 -0.00009 2.64843 R46 2.88974 -0.00001 0.00008 -0.00013 -0.00005 2.88969 R47 2.06001 -0.00037 -0.00009 -0.00029 -0.00039 2.05962 R48 2.90994 0.00009 -0.00016 0.00038 0.00022 2.91016 R49 2.91222 0.00011 0.00000 0.00030 0.00030 2.91252 R50 2.07646 -0.00010 0.00005 -0.00022 -0.00017 2.07630 R51 2.07543 -0.00006 0.00004 -0.00016 -0.00012 2.07531 R52 2.06762 0.00036 0.00006 0.00028 0.00034 2.06796 R53 2.07284 -0.00006 0.00002 -0.00018 -0.00015 2.07269 R54 2.07681 0.00004 0.00000 0.00006 0.00006 2.07687 R55 2.07580 0.00003 -0.00002 0.00005 0.00003 2.07583 R56 2.07535 0.00008 -0.00001 0.00008 0.00007 2.07542 R57 2.91301 -0.00006 0.00011 -0.00029 -0.00018 2.91283 R58 2.91258 0.00012 0.00001 0.00021 0.00022 2.91280 R59 2.07577 -0.00007 -0.00002 -0.00009 -0.00012 2.07566 R60 2.07547 0.00000 0.00001 -0.00002 -0.00001 2.07546 R61 2.07091 -0.00006 0.00003 -0.00013 -0.00010 2.07081 R62 2.07289 0.00005 -0.00007 0.00023 0.00016 2.07305 R63 2.07650 -0.00001 0.00003 -0.00006 -0.00004 2.07647 R64 2.07633 -0.00001 -0.00002 0.00003 0.00001 2.07634 R65 2.67830 -0.00021 -0.00003 -0.00051 -0.00053 2.67777 R66 2.68567 -0.00031 0.00013 -0.00045 -0.00032 2.68535 R67 2.65196 0.00007 0.00000 0.00003 0.00003 2.65199 R68 2.88263 0.00050 -0.00004 0.00064 0.00060 2.88323 R69 2.05666 -0.00007 0.00003 -0.00013 -0.00010 2.05656 R70 2.62932 0.00012 -0.00007 0.00024 0.00018 2.62950 R71 2.05786 -0.00002 0.00000 -0.00003 -0.00003 2.05783 R72 2.63047 0.00009 0.00000 0.00012 0.00012 2.63059 R73 2.05711 0.00001 0.00002 -0.00002 -0.00001 2.05711 R74 2.64912 -0.00003 -0.00003 0.00005 0.00002 2.64914 R75 2.88857 0.00007 -0.00015 0.00032 0.00017 2.88874 R76 2.07002 0.00015 -0.00008 0.00040 0.00032 2.07034 R77 2.91480 0.00010 -0.00017 0.00042 0.00026 2.91506 R78 2.91245 0.00008 0.00003 -0.00005 -0.00003 2.91242 R79 2.07600 -0.00013 0.00000 -0.00016 -0.00016 2.07585 R80 2.07168 0.00000 0.00005 -0.00016 -0.00011 2.07157 R81 2.07093 0.00003 0.00003 -0.00001 0.00001 2.07094 R82 2.07237 -0.00014 0.00002 -0.00001 0.00001 2.07238 R83 2.07270 -0.00005 0.00003 -0.00011 -0.00008 2.07262 R84 2.07581 0.00001 0.00001 -0.00001 0.00000 2.07581 R85 2.06664 0.00006 -0.00007 -0.00001 -0.00007 2.06657 R86 2.90890 -0.00002 -0.00004 0.00003 -0.00001 2.90888 R87 2.91688 0.00010 -0.00009 0.00039 0.00030 2.91718 R88 2.67197 0.00013 0.00007 0.00006 0.00013 2.67211 R89 2.68274 -0.00032 -0.00023 0.00022 0.00000 2.68274 R90 2.65366 -0.00002 -0.00002 -0.00001 -0.00003 2.65364 R91 2.88060 -0.00023 0.00009 -0.00026 -0.00018 2.88042 R92 2.05762 -0.00002 -0.00002 0.00001 -0.00001 2.05762 R93 2.62756 0.00003 0.00009 -0.00011 -0.00002 2.62754 R94 2.05796 0.00001 0.00000 0.00002 0.00003 2.05798 R95 2.63618 -0.00005 -0.00007 0.00006 0.00000 2.63618 R96 2.05438 0.00001 0.00004 -0.00005 -0.00001 2.05437 R97 2.64676 -0.00005 -0.00002 0.00004 0.00002 2.64678 R98 2.88687 -0.00032 -0.00020 -0.00008 -0.00028 2.88658 R99 2.05962 -0.00011 0.00000 0.00001 0.00002 2.05963 R100 2.90887 0.00002 0.00003 -0.00004 -0.00001 2.90885 R101 2.91326 -0.00001 -0.00002 0.00006 0.00004 2.91330 R102 2.07574 0.00009 -0.00001 0.00014 0.00013 2.07588 R103 2.07555 -0.00002 0.00003 -0.00007 -0.00004 2.07551 R104 2.07017 -0.00003 0.00002 0.00001 0.00003 2.07020 R105 2.07726 0.00001 -0.00004 0.00012 0.00008 2.07733 R106 2.07666 -0.00001 0.00000 -0.00001 -0.00001 2.07665 R107 2.07533 -0.00003 -0.00001 -0.00001 -0.00002 2.07531 R108 2.07893 0.00002 0.00006 -0.00005 0.00001 2.07894 R109 2.91955 -0.00011 0.00004 -0.00024 -0.00020 2.91934 R110 2.90593 0.00015 -0.00017 0.00053 0.00036 2.90629 R111 2.07681 0.00007 -0.00002 0.00013 0.00011 2.07692 R112 2.07640 0.00003 0.00005 -0.00005 0.00000 2.07640 R113 2.07502 0.00017 0.00005 0.00007 0.00012 2.07514 R114 2.07416 0.00015 0.00005 0.00007 0.00012 2.07428 R115 2.07454 -0.00003 0.00001 -0.00007 -0.00006 2.07448 R116 2.07603 -0.00005 0.00001 -0.00007 -0.00006 2.07597 R117 2.07535 0.00008 0.00000 0.00013 0.00013 2.07548 R118 2.06892 0.00005 -0.00002 0.00013 0.00010 2.06902 R119 2.07614 0.00002 0.00002 -0.00003 -0.00001 2.07613 R120 2.07466 0.00001 -0.00002 0.00007 0.00005 2.07471 R121 2.07666 -0.00001 -0.00002 0.00001 -0.00001 2.07665 R122 2.07513 -0.00002 0.00002 -0.00005 -0.00003 2.07509 A1 2.01465 0.00018 -0.00024 0.00105 0.00081 2.01546 A2 1.60782 0.00007 -0.00012 0.00118 0.00105 1.60888 A3 1.75292 0.00003 0.00059 -0.00071 -0.00012 1.75280 A4 2.05522 -0.00012 0.00132 -0.00269 -0.00137 2.05384 A5 1.67691 0.00004 0.00049 0.00029 0.00079 1.67770 A6 1.72209 0.00056 0.00053 -0.00041 0.00012 1.72220 A7 1.64409 -0.00010 -0.00092 0.00150 0.00058 1.64467 A8 2.14588 0.00003 -0.00031 -0.00012 -0.00043 2.14545 A9 2.04354 0.00007 0.00042 0.00018 0.00060 2.04414 A10 2.09301 -0.00009 -0.00014 0.00000 -0.00014 2.09287 A11 2.07266 0.00002 0.00020 -0.00030 -0.00010 2.07255 A12 2.15964 -0.00012 -0.00032 0.00023 -0.00009 2.15955 A13 2.05089 0.00010 0.00012 0.00007 0.00019 2.05108 A14 2.07582 0.00006 -0.00005 0.00030 0.00025 2.07607 A15 2.11992 0.00002 -0.00002 0.00002 0.00000 2.11992 A16 2.08736 -0.00007 0.00007 -0.00033 -0.00025 2.08711 A17 2.09950 0.00004 0.00001 0.00008 0.00009 2.09959 A18 2.08229 -0.00007 -0.00008 -0.00003 -0.00011 2.08218 A19 2.10102 0.00003 0.00006 -0.00005 0.00001 2.10104 A20 2.09139 0.00000 0.00011 -0.00012 -0.00001 2.09138 A21 2.11773 0.00007 0.00011 -0.00002 0.00009 2.11782 A22 2.07405 -0.00007 -0.00022 0.00014 -0.00008 2.07397 A23 2.07498 0.00005 -0.00005 0.00008 0.00002 2.07500 A24 2.16161 0.00037 0.00104 -0.00076 0.00028 2.16189 A25 2.04538 -0.00042 -0.00100 0.00071 -0.00028 2.04510 A26 1.89785 0.00005 -0.00019 0.00027 0.00009 1.89794 A27 1.95661 0.00016 0.00005 0.00067 0.00072 1.95733 A28 1.94624 -0.00028 -0.00009 -0.00028 -0.00037 1.94587 A29 1.84974 -0.00015 0.00018 -0.00090 -0.00072 1.84902 A30 1.87820 -0.00001 0.00018 -0.00090 -0.00072 1.87748 A31 1.93065 0.00022 -0.00012 0.00103 0.00091 1.93156 A32 1.94629 0.00003 0.00000 0.00015 0.00015 1.94643 A33 1.91302 0.00003 -0.00006 0.00019 0.00013 1.91315 A34 1.93540 0.00000 0.00010 -0.00026 -0.00017 1.93523 A35 1.88329 -0.00003 -0.00002 -0.00005 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-0.91155 D301 -3.00914 -0.00005 0.00125 -0.00083 0.00043 -3.00872 D302 1.20132 -0.00006 0.00117 -0.00068 0.00049 1.20181 D303 1.16782 -0.00001 0.00126 -0.00102 0.00024 1.16806 D304 -0.92977 0.00002 0.00129 -0.00062 0.00066 -0.92911 D305 -3.00249 0.00002 0.00120 -0.00047 0.00073 -3.00177 D306 -3.08731 0.00007 0.00137 -0.00112 0.00025 -3.08706 D307 1.09828 0.00011 0.00139 -0.00072 0.00068 1.09895 D308 -0.97445 0.00010 0.00131 -0.00057 0.00074 -0.97371 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.071335 0.001800 NO RMS Displacement 0.011680 0.001200 NO Predicted change in Energy=-2.752020D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 09:41:39 2017, MaxMem= 2147483648 cpu: 69.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 8.49D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.893789 -0.457030 0.737642 2 33 0 -1.764202 -0.031632 0.534929 3 32 0 0.082496 -0.679539 -1.020086 4 6 0 3.648405 -1.308735 0.279646 5 6 0 3.756979 -2.446684 -0.558441 6 6 0 5.034762 -2.917813 -0.894181 7 1 0 5.122446 -3.770894 -1.564452 8 6 0 6.185961 -2.328690 -0.376762 9 1 0 7.168733 -2.707747 -0.652892 10 6 0 6.065733 -1.273830 0.523527 11 1 0 6.958050 -0.839829 0.971422 12 6 0 4.811767 -0.754749 0.875457 13 6 0 2.556620 -3.197721 -1.127417 14 1 0 1.649107 -2.843305 -0.625286 15 6 0 2.632042 -4.712018 -0.846674 16 1 0 3.472992 -5.178569 -1.376609 17 1 0 1.707350 -5.196766 -1.187777 18 1 0 2.754647 -4.905216 0.226662 19 6 0 2.387592 -2.931812 -2.636489 20 1 0 2.266651 -1.861364 -2.843832 21 1 0 1.502608 -3.457490 -3.020239 22 1 0 3.269878 -3.287857 -3.186350 23 6 0 4.783816 0.340510 1.940292 24 1 0 3.743901 0.625271 2.123311 25 6 0 5.529180 1.613715 1.501874 26 1 0 6.591546 1.398681 1.320830 27 1 0 5.465435 2.375211 2.290670 28 1 0 5.094803 2.027674 0.586077 29 6 0 5.334752 -0.192492 3.278691 30 1 0 4.779719 -1.082149 3.603248 31 1 0 5.247722 0.580269 4.055180 32 1 0 6.394454 -0.465202 3.185847 33 6 0 2.268274 1.447550 0.220889 34 6 0 2.934591 1.809467 -0.978650 35 6 0 3.241470 3.160607 -1.195240 36 1 0 3.762294 3.439173 -2.109953 37 6 0 2.896845 4.143988 -0.270421 38 1 0 3.161415 5.184793 -0.450356 39 6 0 2.179251 3.788221 0.868604 40 1 0 1.868578 4.557841 1.572773 41 6 0 1.833350 2.453926 1.121954 42 6 0 3.306744 0.824399 -2.082703 43 1 0 3.016402 -0.177781 -1.767695 44 6 0 4.822314 0.792910 -2.354039 45 1 0 5.177226 1.771268 -2.706260 46 1 0 5.046415 0.048595 -3.129815 47 1 0 5.375558 0.522857 -1.449320 48 6 0 2.524297 1.124409 -3.376221 49 1 0 1.445102 1.040245 -3.199400 50 1 0 2.805419 0.405581 -4.158605 51 1 0 2.740181 2.135548 -3.747244 52 6 0 0.996775 2.159875 2.367749 53 1 0 0.684738 1.107289 2.338072 54 6 0 -0.296307 2.998140 2.402140 55 1 0 -0.074304 4.070178 2.491077 56 1 0 -0.905767 2.705486 3.267673 57 1 0 -0.892363 2.844494 1.495531 58 6 0 1.818887 2.362502 3.655751 59 1 0 2.699843 1.708974 3.671624 60 1 0 1.205789 2.139911 4.540038 61 1 0 2.164704 3.402779 3.729876 62 6 0 -2.974959 1.469951 -0.028259 63 6 0 -2.594708 2.483965 -0.942104 64 6 0 -3.564362 3.403016 -1.371717 65 1 0 -3.280669 4.161597 -2.098651 66 6 0 -4.867445 3.368747 -0.884902 67 1 0 -5.606473 4.086064 -1.238625 68 6 0 -5.206152 2.428734 0.084352 69 1 0 -6.208684 2.427068 0.508524 70 6 0 -4.277400 1.482630 0.539904 71 6 0 -1.184268 2.656409 -1.497808 72 1 0 -0.503174 1.986442 -0.961574 73 6 0 -0.650124 4.086629 -1.277085 74 1 0 -1.205541 4.816957 -1.881083 75 1 0 0.406752 4.128370 -1.565161 76 1 0 -0.729416 4.379131 -0.223927 77 6 0 -1.122546 2.295230 -2.994802 78 1 0 -1.329633 1.231175 -3.160795 79 1 0 -0.126356 2.517689 -3.396106 80 1 0 -1.860983 2.882125 -3.557745 81 6 0 -4.727819 0.566648 1.677835 82 1 0 -3.901617 -0.095867 1.950568 83 6 0 -2.969940 -1.575811 0.090978 84 6 0 -3.581386 -1.698037 -1.178132 85 6 0 -4.466613 -2.765536 -1.398859 86 1 0 -4.948750 -2.856751 -2.370869 87 6 0 -4.728634 -3.704563 -0.407455 88 1 0 -5.422943 -4.522325 -0.595072 89 6 0 -4.088304 -3.600116 0.827499 90 1 0 -4.287287 -4.347151 1.591818 91 6 0 -3.205129 -2.547473 1.098922 92 6 0 -3.305053 -0.766607 -2.352624 93 1 0 -2.608446 0.005218 -2.025618 94 6 0 -4.573793 -0.042036 -2.837121 95 1 0 -5.329189 -0.761112 -3.182120 96 1 0 -4.327380 0.623908 -3.675031 97 1 0 -5.005212 0.561376 -2.030962 98 6 0 -2.617057 -1.528957 -3.502481 99 1 0 -1.688398 -2.001719 -3.152479 100 1 0 -2.370769 -0.835809 -4.318877 101 1 0 -3.270342 -2.315152 -3.903948 102 6 0 -2.473137 -2.499795 2.438778 103 1 0 -2.345269 -1.441562 2.710939 104 6 0 -1.060044 -3.104415 2.283327 105 1 0 -1.135484 -4.169106 2.021270 106 1 0 -0.496082 -3.013338 3.221929 107 1 0 -0.497201 -2.596290 1.489047 108 6 0 -3.219606 -3.171407 3.603674 109 1 0 -4.245863 -2.792564 3.693880 110 1 0 -2.688315 -2.970753 4.543121 111 1 0 -3.264769 -4.261697 3.476981 112 6 0 -5.917175 -0.324140 1.276068 113 1 0 -6.196784 -0.979031 2.112245 114 1 0 -5.663752 -0.951020 0.414928 115 1 0 -6.790390 0.291114 1.019230 116 6 0 -5.053088 1.393457 2.940220 117 1 0 -4.192631 2.005963 3.239907 118 1 0 -5.314561 0.722606 3.770401 119 1 0 -5.904062 2.064366 2.762647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763204 0.0415843 0.0371320 Leave Link 202 at Sat Oct 7 09:41:40 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11004.3690635196 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3346358202 Hartrees. Nuclear repulsion after empirical dispersion term = 11004.0344276994 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 09:41:40 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8343527937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1533 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 09:49:04 2017, MaxMem= 2147483648 cpu: 3554.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 09:49:05 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 -0.000014 0.000137 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26436330955 Leave Link 401 at Sat Oct 7 09:49:47 2017, MaxMem= 2147483648 cpu: 336.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22352343458 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22352343458 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=3.63D-03 OVMax= 3.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -8421.22397770878 Delta-E= -0.000454274206 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22397770878 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-06 BMatP= 1.18D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-02 0.994D+00 Coeff: 0.605D-02 0.994D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.35D-03 DE=-4.54D-04 OVMax= 6.69D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 9.96D-01 E= -8421.22395929259 Delta-E= 0.000018416195 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22397770878 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 9.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.737D+00 0.264D+00 Coeff: -0.142D-02 0.737D+00 0.264D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.72D-03 DE= 1.84D-05 OVMax= 8.45D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.02D+00 1.67D-01 E= -8421.22397694918 Delta-E= -0.000017656595 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -8421.22397770878 IErMin= 2 ErrMin= 1.91D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 9.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.470D+00 0.232D+00 0.300D+00 Coeff: -0.218D-02 0.470D+00 0.232D+00 0.300D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=6.28D-04 DE=-1.77D-05 OVMax= 3.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22599204606 Delta-E= -0.002015096878 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22599204606 IErMin= 1 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 4.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=6.28D-04 DE=-2.02D-03 OVMax= 2.40D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -8421.22599731355 Delta-E= -0.000005267491 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22599731355 IErMin= 1 ErrMin= 3.23D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 4.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D+00 0.694D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.73D-03 DE=-5.27D-06 OVMax= 8.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.37D-06 CP: 1.00D+00 9.98D-01 E= -8421.22597121381 Delta-E= 0.000026099740 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22599731355 IErMin= 1 ErrMin= 3.23D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: 0.230D-01 0.691D+00 0.286D+00 Coeff-En: 0.000D+00 0.762D+00 0.238D+00 Coeff: 0.110D-01 0.728D+00 0.261D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=1.44D-03 DE= 2.61D-05 OVMax= 7.49D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.02D+00 3.22D-01 E= -8421.22600109653 Delta-E= -0.000029882718 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22600109653 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.523D+00 0.192D+00 0.289D+00 Coeff: -0.433D-02 0.523D+00 0.192D+00 0.289D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.50D-04 DE=-2.99D-05 OVMax= 1.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.03D+00 3.42D-01 4.86D-01 E= -8421.22600281429 Delta-E= -0.000001717759 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22600281429 IErMin= 5 ErrMin= 6.44D-06 ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 6.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.280D+00 0.954D-01 0.213D+00 0.417D+00 Coeff: -0.553D-02 0.280D+00 0.954D-01 0.213D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=6.35D-05 DE=-1.72D-06 OVMax= 3.29D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.03D+00 3.19D-01 5.22D-01 8.56D-01 E= -8421.22600291247 Delta-E= -0.000000098182 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22600291247 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.777D-01 0.220D-01 0.897D-01 0.297D+00 0.517D+00 Coeff: -0.301D-02 0.777D-01 0.220D-01 0.897D-01 0.297D+00 0.517D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.75D-05 DE=-9.82D-08 OVMax= 3.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.57D-08 CP: 1.00D+00 1.03D+00 3.20D-01 5.34D-01 9.03D-01 CP: 9.40D-01 E= -8421.22600292476 Delta-E= -0.000000012285 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22600292476 IErMin= 7 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.833D-02-0.785D-03 0.306D-01 0.143D+00 0.369D+00 Coeff-Com: 0.451D+00 Coeff: -0.119D-02 0.833D-02-0.785D-03 0.306D-01 0.143D+00 0.369D+00 Coeff: 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.32D-08 MaxDP=1.51D-05 DE=-1.23D-08 OVMax= 3.49D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.03D+00 3.23D-01 5.40D-01 9.22D-01 CP: 9.86D-01 8.72D-01 E= -8421.22600292698 Delta-E= -0.000000002223 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22600292698 IErMin= 8 ErrMin= 8.00D-07 ErrMax= 8.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03-0.829D-02-0.492D-02 0.667D-02 0.476D-01 0.170D+00 Coeff-Com: 0.342D+00 0.447D+00 Coeff: -0.337D-03-0.829D-02-0.492D-02 0.667D-02 0.476D-01 0.170D+00 Coeff: 0.342D+00 0.447D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=8.38D-06 DE=-2.22D-09 OVMax= 1.41D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.03D+00 3.23D-01 5.47D-01 9.34D-01 CP: 9.92D-01 9.09D-01 8.08D-01 E= -8421.22600292834 Delta-E= -0.000000001361 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22600292834 IErMin= 9 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.759D-02-0.347D-02-0.113D-02 0.471D-02 0.435D-01 Coeff-Com: 0.147D+00 0.300D+00 0.517D+00 Coeff: 0.134D-04-0.759D-02-0.347D-02-0.113D-02 0.471D-02 0.435D-01 Coeff: 0.147D+00 0.300D+00 0.517D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.57D-06 DE=-1.36D-09 OVMax= 3.75D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.25D-09 CP: 1.00D+00 1.03D+00 3.23D-01 5.48D-01 9.37D-01 CP: 1.01D+00 9.22D-01 8.45D-01 8.47D-01 E= -8421.22600292789 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22600292834 IErMin=10 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-04-0.353D-02-0.148D-02-0.179D-02-0.596D-02-0.277D-02 Coeff-Com: 0.367D-01 0.114D+00 0.352D+00 0.512D+00 Coeff: 0.709D-04-0.353D-02-0.148D-02-0.179D-02-0.596D-02-0.277D-02 Coeff: 0.367D-01 0.114D+00 0.352D+00 0.512D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=1.17D-06 DE= 4.51D-10 OVMax= 4.53D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.37D-09 CP: 1.00D+00 1.03D+00 3.23D-01 5.48D-01 9.39D-01 CP: 1.01D+00 9.37D-01 8.66D-01 9.35D-01 8.80D-01 E= -8421.22600292839 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22600292839 IErMin=11 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 7.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04-0.106D-02-0.443D-03-0.972D-03-0.568D-02-0.113D-01 Coeff-Com: -0.409D-02 0.202D-01 0.152D+00 0.387D+00 0.464D+00 Coeff: 0.518D-04-0.106D-02-0.443D-03-0.972D-03-0.568D-02-0.113D-01 Coeff: -0.409D-02 0.202D-01 0.152D+00 0.387D+00 0.464D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.31D-09 MaxDP=3.93D-07 DE=-5.02D-10 OVMax= 1.54D-06 SCF Done: E(UB97D) = -8421.22600293 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784084559D+03 PE=-4.201522609374D+04 EE= 1.418618157855D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 10:06:06 2017, MaxMem= 2147483648 cpu: 7785.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 10:06:08 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 10:06:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 10:08:04 2017, MaxMem= 2147483648 cpu: 931.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.78416499D-02 1.34061818D-01-1.59208380D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000124915 -0.000041760 -0.000117542 2 33 -0.000036969 -0.000010514 0.000065445 3 32 0.000109433 0.000017332 0.000139060 4 6 -0.000074006 0.000145742 -0.000040820 5 6 -0.000003408 0.000029723 0.000014866 6 6 -0.000049657 0.000010659 0.000060231 7 1 -0.000040932 -0.000055121 0.000014152 8 6 -0.000036986 -0.000023200 -0.000020022 9 1 0.000001094 0.000000926 0.000010951 10 6 -0.000016587 -0.000028885 -0.000039829 11 1 0.000001575 -0.000006749 0.000028934 12 6 0.000219696 0.000079548 -0.000033045 13 6 -0.000025333 -0.000010686 -0.000002559 14 1 0.000026290 0.000008377 0.000087661 15 6 0.000022620 0.000049643 -0.000027273 16 1 0.000059185 0.000047266 0.000002949 17 1 -0.000007089 -0.000007440 0.000013922 18 1 -0.000005134 0.000008503 0.000002639 19 6 -0.000093070 -0.000028072 -0.000014022 20 1 -0.000011177 0.000040896 0.000044496 21 1 0.000000025 -0.000012648 0.000005935 22 1 0.000005744 -0.000007841 0.000002912 23 6 -0.000045708 -0.000154702 -0.000074300 24 1 0.000113221 0.000028448 0.000112087 25 6 -0.000100879 -0.000013563 -0.000104420 26 1 0.000043622 0.000008177 0.000000103 27 1 -0.000024139 -0.000032572 0.000027023 28 1 -0.000006788 0.000103132 0.000067869 29 6 -0.000002618 -0.000034980 0.000051391 30 1 0.000001823 0.000008025 0.000004279 31 1 -0.000016688 0.000000245 -0.000030865 32 1 -0.000000575 -0.000001238 0.000016749 33 6 -0.000042621 -0.000108832 0.000072342 34 6 -0.000031729 0.000034729 -0.000028000 35 6 0.000127194 -0.000021571 -0.000001092 36 1 0.000003895 -0.000035713 0.000030979 37 6 0.000068153 0.000083470 0.000030133 38 1 0.000018921 -0.000002228 -0.000021326 39 6 -0.000090852 -0.000046135 -0.000063801 40 1 0.000004097 -0.000017704 -0.000013489 41 6 -0.000097484 0.000214377 -0.000152960 42 6 0.000033969 0.000141917 0.000025071 43 1 -0.000013728 -0.000292495 -0.000146682 44 6 0.000112512 -0.000000033 0.000018428 45 1 -0.000070872 0.000046404 -0.000043299 46 1 0.000044764 -0.000007199 -0.000005980 47 1 -0.000083879 -0.000015689 0.000137065 48 6 0.000035207 -0.000074631 -0.000059258 49 1 0.000010517 -0.000001134 0.000027966 50 1 0.000014612 0.000026252 -0.000006571 51 1 -0.000016332 -0.000031593 0.000056529 52 6 0.000066617 0.000041807 -0.000054206 53 1 -0.000034149 0.000017172 0.000019420 54 6 -0.000000400 -0.000022896 0.000046470 55 1 0.000004531 0.000046192 -0.000019083 56 1 0.000016565 -0.000029890 0.000012626 57 1 -0.000025554 -0.000045301 -0.000030319 58 6 -0.000024252 -0.000098640 0.000012541 59 1 -0.000035320 0.000014171 -0.000007408 60 1 -0.000000782 0.000013116 0.000003029 61 1 0.000001161 0.000029133 0.000019461 62 6 -0.000026343 -0.000006453 -0.000209466 63 6 0.000062376 -0.000051100 0.000031810 64 6 -0.000027366 0.000018594 0.000004305 65 1 0.000000083 -0.000011927 -0.000012309 66 6 -0.000047379 -0.000017521 -0.000010304 67 1 -0.000007383 0.000002260 -0.000000491 68 6 -0.000003665 0.000027973 0.000059780 69 1 0.000017165 0.000010864 0.000012645 70 6 0.000029433 0.000053488 0.000032140 71 6 -0.000032953 -0.000169893 0.000028514 72 1 0.000014288 -0.000067506 -0.000017304 73 6 0.000066802 0.000049576 0.000083548 74 1 -0.000026313 0.000018430 0.000002065 75 1 -0.000019559 -0.000026578 -0.000044716 76 1 0.000008018 0.000039200 0.000001214 77 6 -0.000055493 0.000054872 -0.000065500 78 1 -0.000049213 -0.000067575 -0.000021474 79 1 0.000009736 0.000023061 -0.000000383 80 1 0.000017561 0.000020164 0.000006022 81 6 -0.000027381 0.000071606 0.000051702 82 1 0.000122242 -0.000064099 0.000027171 83 6 -0.000157313 0.000147122 -0.000023361 84 6 0.000098905 -0.000055076 -0.000008455 85 6 -0.000061511 0.000077899 -0.000041160 86 1 0.000008879 -0.000009365 0.000036064 87 6 -0.000061419 -0.000046659 0.000023151 88 1 -0.000004803 0.000015013 -0.000011203 89 6 0.000091910 -0.000009538 -0.000000086 90 1 -0.000030618 0.000000295 -0.000016496 91 6 -0.000208489 0.000048941 -0.000040764 92 6 -0.000054118 0.000065460 0.000038765 93 1 0.000043864 0.000086022 0.000007480 94 6 -0.000020281 -0.000010333 0.000005055 95 1 0.000018449 -0.000009026 -0.000004688 96 1 0.000025220 -0.000000272 -0.000006977 97 1 -0.000003299 -0.000056036 0.000032059 98 6 -0.000010543 0.000030596 -0.000036796 99 1 0.000023616 -0.000050611 0.000003913 100 1 -0.000021144 0.000008835 0.000000229 101 1 0.000027576 -0.000007178 0.000016465 102 6 0.000129788 -0.000013892 0.000045819 103 1 -0.000021146 -0.000021717 0.000077324 104 6 0.000065599 0.000023313 -0.000117950 105 1 0.000007159 0.000015874 -0.000028521 106 1 -0.000046154 -0.000026393 0.000002473 107 1 -0.000038211 0.000002985 -0.000034465 108 6 -0.000045421 0.000012144 -0.000023170 109 1 0.000107904 -0.000030643 -0.000045644 110 1 -0.000009307 -0.000001100 -0.000024690 111 1 -0.000001548 -0.000021839 0.000092562 112 6 -0.000066419 -0.000052504 -0.000002348 113 1 0.000012429 0.000009282 0.000021011 114 1 -0.000009556 0.000013799 0.000034917 115 1 0.000026223 -0.000003201 -0.000013938 116 6 0.000037362 -0.000020386 0.000012291 117 1 -0.000015100 0.000006522 -0.000025554 118 1 0.000001340 0.000015628 -0.000023834 119 1 0.000009256 -0.000015123 -0.000005995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292495 RMS 0.000055913 Leave Link 716 at Sat Oct 7 10:08:04 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591666 RMS 0.000078178 Search for a local minimum. Step number 38 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78178D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 29 31 32 33 34 35 36 37 38 DE= -2.76D-05 DEPred=-2.75D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 2.0000D-01 1.7920D-01 Trust test= 1.00D+00 RLast= 5.97D-02 DXMaxT set to 1.79D-01 ITU= 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 ITU= 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00179 0.00220 0.00223 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00234 Eigenvalues --- 0.00236 0.00239 0.00240 0.00243 0.00246 Eigenvalues --- 0.00265 0.00310 0.00409 0.00469 0.00508 Eigenvalues --- 0.00613 0.00658 0.00791 0.00899 0.01041 Eigenvalues --- 0.01099 0.01169 0.01242 0.01267 0.01296 Eigenvalues --- 0.01351 0.01369 0.01453 0.01591 0.01763 Eigenvalues --- 0.01820 0.01868 0.01969 0.02009 0.02100 Eigenvalues --- 0.02102 0.02115 0.02118 0.02122 0.02126 Eigenvalues --- 0.02131 0.02148 0.02153 0.02161 0.02166 Eigenvalues --- 0.02166 0.02182 0.02196 0.02198 0.02206 Eigenvalues --- 0.02388 0.02452 0.02664 0.02859 0.02922 Eigenvalues --- 0.03387 0.03606 0.03658 0.03710 0.03753 Eigenvalues --- 0.03780 0.03822 0.03874 0.04031 0.04347 Eigenvalues --- 0.04770 0.04829 0.04842 0.04874 0.04900 Eigenvalues --- 0.04920 0.04982 0.05002 0.05226 0.05309 Eigenvalues --- 0.05324 0.05348 0.05368 0.05389 0.05409 Eigenvalues --- 0.05418 0.05430 0.05445 0.05445 0.05450 Eigenvalues --- 0.05455 0.05457 0.05459 0.05467 0.05469 Eigenvalues --- 0.05480 0.05495 0.05506 0.05537 0.05541 Eigenvalues --- 0.05545 0.05553 0.05556 0.05568 0.05572 Eigenvalues --- 0.05577 0.05580 0.05582 0.05582 0.05587 Eigenvalues --- 0.05593 0.05594 0.05607 0.05616 0.05653 Eigenvalues --- 0.05723 0.05838 0.05986 0.06164 0.06687 Eigenvalues --- 0.07790 0.07862 0.08354 0.10916 0.11413 Eigenvalues --- 0.11952 0.13269 0.14074 0.14534 0.14906 Eigenvalues --- 0.15256 0.15438 0.15751 0.15786 0.15841 Eigenvalues --- 0.15915 0.15970 0.15985 0.15992 0.15993 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16007 0.16008 0.16008 Eigenvalues --- 0.16013 0.16022 0.16027 0.16031 0.16039 Eigenvalues --- 0.16046 0.16064 0.16067 0.16098 0.16102 Eigenvalues --- 0.16139 0.16179 0.16211 0.16232 0.16378 Eigenvalues --- 0.16533 0.16832 0.17028 0.17124 0.17186 Eigenvalues --- 0.17618 0.17973 0.17993 0.18168 0.18385 Eigenvalues --- 0.18460 0.18756 0.18800 0.18950 0.19420 Eigenvalues --- 0.19783 0.20220 0.21876 0.22121 0.22140 Eigenvalues --- 0.22160 0.22776 0.23409 0.23473 0.23540 Eigenvalues --- 0.23662 0.24509 0.24720 0.24818 0.24850 Eigenvalues --- 0.24930 0.24972 0.25568 0.25991 0.26538 Eigenvalues --- 0.27836 0.28044 0.28127 0.28205 0.28274 Eigenvalues --- 0.28293 0.28327 0.28344 0.28364 0.28402 Eigenvalues --- 0.28409 0.28453 0.28524 0.28567 0.28594 Eigenvalues --- 0.28771 0.28864 0.29278 0.29294 0.29482 Eigenvalues --- 0.29747 0.29840 0.30197 0.30811 0.31555 Eigenvalues --- 0.31743 0.32736 0.33597 0.33722 0.33772 Eigenvalues --- 0.33779 0.33784 0.33790 0.33793 0.33797 Eigenvalues --- 0.33803 0.33805 0.33812 0.33816 0.33818 Eigenvalues --- 0.33821 0.33828 0.33840 0.33851 0.33863 Eigenvalues --- 0.33869 0.33877 0.33882 0.33890 0.33892 Eigenvalues --- 0.33895 0.33900 0.33909 0.33914 0.33916 Eigenvalues --- 0.33923 0.33929 0.33933 0.33945 0.33952 Eigenvalues --- 0.33960 0.33992 0.34022 0.34036 0.34042 Eigenvalues --- 0.34047 0.34076 0.34087 0.34118 0.34169 Eigenvalues --- 0.34207 0.34240 0.34265 0.34316 0.34375 Eigenvalues --- 0.34392 0.34462 0.34521 0.34590 0.34622 Eigenvalues --- 0.34885 0.34909 0.34915 0.34919 0.34921 Eigenvalues --- 0.34928 0.34948 0.34994 0.35012 0.35036 Eigenvalues --- 0.35123 0.35144 0.35185 0.35295 0.36210 Eigenvalues --- 0.36772 0.38059 0.38847 0.39254 0.39652 Eigenvalues --- 0.40595 0.41919 0.42622 0.42817 0.43131 Eigenvalues --- 0.43457 0.44488 0.45151 0.45191 0.45247 Eigenvalues --- 0.45405 0.45507 0.45552 0.45707 0.45926 Eigenvalues --- 0.46597 0.46677 0.46866 0.47229 0.58228 Eigenvalues --- 0.61734 0.63477 0.75117 0.80414 1.20726 Eigenvalues --- 2.35154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-8.30648599D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-04 SmlDif= 1.00D-05 RMS Error= 0.2251391307D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.91210 0.15238 -0.00210 -0.09753 0.03514 Iteration 1 RMS(Cart)= 0.02009188 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00010136 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 8.95D-02 DCOld= 1.00D+10 DXMaxT= 1.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78810 -0.00008 -0.00024 -0.00211 -0.00235 4.78575 R2 3.78598 0.00005 -0.00014 0.00045 0.00032 3.78630 R3 3.79581 0.00015 -0.00015 -0.00117 -0.00132 3.79449 R4 4.72362 -0.00015 0.00019 -0.00329 -0.00311 4.72051 R5 3.79730 0.00012 0.00016 0.00045 0.00061 3.79791 R6 3.79613 0.00008 0.00005 -0.00015 -0.00009 3.79604 R7 2.67855 0.00001 -0.00003 -0.00002 -0.00006 2.67850 R8 2.68268 -0.00006 -0.00007 0.00028 0.00021 2.68289 R9 2.65061 0.00009 0.00001 0.00044 0.00045 2.65106 R10 2.88371 0.00001 0.00004 0.00017 0.00020 2.88391 R11 2.05685 -0.00004 0.00000 -0.00015 -0.00015 2.05670 R12 2.63212 -0.00001 0.00000 -0.00026 -0.00026 2.63186 R13 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R14 2.63053 -0.00005 0.00003 0.00005 0.00008 2.63061 R15 2.05728 0.00001 -0.00001 -0.00003 -0.00005 2.05724 R16 2.64948 0.00000 0.00000 -0.00018 -0.00018 2.64931 R17 2.88717 0.00009 -0.00002 -0.00007 -0.00009 2.88708 R18 2.07123 0.00007 0.00000 0.00002 0.00002 2.07126 R19 2.91386 0.00008 0.00001 0.00042 0.00043 2.91429 R20 2.91323 -0.00005 0.00001 -0.00039 -0.00038 2.91286 R21 2.07500 -0.00004 0.00000 -0.00019 -0.00019 2.07481 R22 2.07559 -0.00001 0.00000 0.00002 0.00002 2.07562 R23 2.07389 0.00000 0.00000 0.00002 0.00002 2.07391 R24 2.07309 -0.00005 0.00000 0.00027 0.00028 2.07336 R25 2.07595 -0.00001 0.00000 0.00001 0.00001 2.07596 R26 2.07659 -0.00001 0.00000 0.00000 0.00000 2.07659 R27 2.06665 0.00013 0.00001 -0.00009 -0.00008 2.06657 R28 2.90848 -0.00003 0.00003 -0.00010 -0.00007 2.90841 R29 2.91468 0.00004 0.00000 -0.00003 -0.00004 2.91464 R30 2.07667 -0.00004 0.00000 -0.00006 -0.00006 2.07661 R31 2.07538 0.00004 -0.00001 0.00008 0.00007 2.07545 R32 2.06900 -0.00009 0.00005 -0.00022 -0.00017 2.06883 R33 2.07430 0.00001 0.00000 0.00000 0.00000 2.07430 R34 2.07669 -0.00003 0.00001 -0.00004 -0.00003 2.07666 R35 2.07523 0.00000 0.00000 0.00005 0.00005 2.07528 R36 2.68172 0.00014 -0.00007 0.00005 -0.00002 2.68170 R37 2.68173 -0.00019 -0.00007 -0.00056 -0.00063 2.68110 R38 2.65011 0.00002 -0.00001 0.00019 0.00018 2.65029 R39 2.88317 -0.00014 0.00001 -0.00006 -0.00005 2.88312 R40 2.05760 -0.00002 0.00001 -0.00016 -0.00015 2.05745 R41 2.63283 -0.00014 0.00000 -0.00018 -0.00018 2.63265 R42 2.05768 0.00000 0.00000 0.00002 0.00002 2.05769 R43 2.63133 -0.00020 0.00003 -0.00051 -0.00048 2.63085 R44 2.05684 0.00000 0.00001 -0.00006 -0.00005 2.05680 R45 2.64843 0.00001 0.00000 0.00002 0.00002 2.64846 R46 2.88969 -0.00002 -0.00002 0.00014 0.00012 2.88981 R47 2.05962 -0.00032 0.00006 -0.00057 -0.00051 2.05911 R48 2.91016 -0.00003 0.00001 0.00021 0.00022 2.91038 R49 2.91252 0.00002 -0.00001 0.00018 0.00017 2.91269 R50 2.07630 -0.00002 0.00001 -0.00018 -0.00017 2.07613 R51 2.07531 -0.00001 0.00000 -0.00012 -0.00012 2.07518 R52 2.06796 0.00015 -0.00004 0.00043 0.00039 2.06835 R53 2.07269 0.00002 0.00002 -0.00021 -0.00019 2.07249 R54 2.07687 0.00002 0.00000 0.00008 0.00007 2.07694 R55 2.07583 0.00001 0.00000 0.00006 0.00006 2.07589 R56 2.07542 0.00001 0.00001 0.00019 0.00019 2.07561 R57 2.91283 0.00001 0.00000 -0.00014 -0.00014 2.91270 R58 2.91280 0.00007 -0.00001 0.00024 0.00023 2.91303 R59 2.07566 -0.00005 0.00002 -0.00020 -0.00018 2.07547 R60 2.07546 0.00001 0.00000 -0.00001 -0.00002 2.07545 R61 2.07081 0.00000 0.00000 -0.00010 -0.00010 2.07071 R62 2.07305 0.00004 0.00000 0.00011 0.00011 2.07316 R63 2.07647 0.00001 -0.00001 -0.00004 -0.00004 2.07642 R64 2.07634 -0.00003 0.00000 -0.00002 -0.00001 2.07633 R65 2.67777 0.00016 0.00010 0.00000 0.00010 2.67787 R66 2.68535 0.00020 0.00003 0.00003 0.00006 2.68542 R67 2.65199 -0.00005 -0.00001 -0.00002 -0.00003 2.65195 R68 2.88323 0.00011 -0.00004 0.00065 0.00060 2.88384 R69 2.05656 0.00002 0.00001 -0.00009 -0.00008 2.05647 R70 2.62950 -0.00005 -0.00001 0.00007 0.00006 2.62955 R71 2.05783 -0.00001 0.00000 -0.00004 -0.00003 2.05780 R72 2.63059 0.00001 -0.00002 -0.00002 -0.00003 2.63056 R73 2.05711 0.00002 0.00000 0.00002 0.00001 2.05712 R74 2.64914 -0.00003 0.00001 -0.00004 -0.00003 2.64911 R75 2.88874 0.00004 0.00003 0.00018 0.00021 2.88895 R76 2.07034 -0.00005 -0.00002 0.00027 0.00025 2.07060 R77 2.91506 -0.00007 0.00002 0.00013 0.00015 2.91521 R78 2.91242 0.00008 0.00001 0.00000 0.00001 2.91242 R79 2.07585 -0.00003 0.00002 -0.00019 -0.00017 2.07567 R80 2.07157 0.00004 0.00000 -0.00007 -0.00007 2.07151 R81 2.07094 -0.00001 -0.00001 -0.00007 -0.00007 2.07087 R82 2.07238 -0.00007 0.00000 -0.00008 -0.00009 2.07229 R83 2.07262 -0.00002 0.00001 -0.00015 -0.00014 2.07248 R84 2.07581 0.00000 -0.00001 0.00005 0.00004 2.07585 R85 2.06657 -0.00013 0.00001 -0.00033 -0.00032 2.06624 R86 2.90888 -0.00006 0.00001 -0.00015 -0.00014 2.90874 R87 2.91718 -0.00002 -0.00001 0.00020 0.00020 2.91738 R88 2.67211 0.00001 -0.00007 -0.00001 -0.00009 2.67202 R89 2.68274 -0.00009 0.00002 0.00000 0.00001 2.68275 R90 2.65364 0.00000 0.00002 0.00010 0.00012 2.65375 R91 2.88042 -0.00007 -0.00003 -0.00022 -0.00025 2.88017 R92 2.05762 -0.00003 0.00001 -0.00004 -0.00003 2.05758 R93 2.62754 -0.00003 -0.00004 -0.00022 -0.00027 2.62727 R94 2.05798 0.00001 -0.00001 0.00004 0.00003 2.05801 R95 2.63618 -0.00005 0.00003 -0.00002 0.00001 2.63619 R96 2.05437 -0.00001 -0.00001 0.00000 -0.00001 2.05436 R97 2.64678 -0.00001 -0.00001 -0.00003 -0.00004 2.64675 R98 2.88658 -0.00013 0.00003 -0.00040 -0.00036 2.88622 R99 2.05963 -0.00009 -0.00001 -0.00023 -0.00023 2.05940 R100 2.90885 0.00004 0.00000 -0.00004 -0.00004 2.90881 R101 2.91330 -0.00001 0.00000 0.00007 0.00007 2.91337 R102 2.07588 0.00000 -0.00001 0.00011 0.00010 2.07598 R103 2.07551 0.00000 -0.00001 -0.00004 -0.00005 2.07546 R104 2.07020 0.00005 -0.00001 0.00009 0.00007 2.07027 R105 2.07733 -0.00004 0.00000 0.00005 0.00005 2.07739 R106 2.07665 0.00000 0.00000 -0.00001 -0.00001 2.07664 R107 2.07531 0.00000 0.00001 0.00003 0.00004 2.07535 R108 2.07894 0.00004 -0.00001 0.00015 0.00015 2.07909 R109 2.91934 0.00004 0.00003 -0.00004 -0.00001 2.91934 R110 2.90629 -0.00001 -0.00001 0.00036 0.00035 2.90664 R111 2.07692 0.00002 0.00000 0.00014 0.00014 2.07706 R112 2.07640 0.00003 -0.00001 0.00001 0.00000 2.07639 R113 2.07514 0.00004 -0.00001 0.00008 0.00007 2.07521 R114 2.07428 0.00010 -0.00001 0.00015 0.00014 2.07443 R115 2.07448 -0.00002 0.00000 -0.00008 -0.00009 2.07439 R116 2.07597 -0.00003 0.00001 -0.00008 -0.00007 2.07590 R117 2.07548 0.00002 -0.00001 0.00013 0.00012 2.07560 R118 2.06902 -0.00002 -0.00002 0.00006 0.00005 2.06907 R119 2.07613 0.00003 0.00000 0.00002 0.00002 2.07614 R120 2.07471 0.00000 0.00000 0.00006 0.00006 2.07477 R121 2.07665 -0.00001 0.00000 -0.00002 -0.00001 2.07663 R122 2.07509 0.00002 0.00000 0.00002 0.00002 2.07511 A1 2.01546 0.00027 -0.00020 0.00256 0.00236 2.01782 A2 1.60888 -0.00015 -0.00014 0.00084 0.00070 1.60958 A3 1.75280 0.00044 -0.00004 0.00164 0.00161 1.75441 A4 2.05384 0.00002 -0.00033 -0.00082 -0.00115 2.05270 A5 1.67770 -0.00030 -0.00047 -0.00094 -0.00141 1.67629 A6 1.72220 0.00029 0.00009 0.00068 0.00077 1.72297 A7 1.64467 -0.00005 0.00005 0.00049 0.00054 1.64521 A8 2.14545 0.00024 0.00003 -0.00079 -0.00076 2.14470 A9 2.04414 -0.00024 -0.00011 0.00101 0.00090 2.04504 A10 2.09287 0.00000 0.00009 -0.00027 -0.00019 2.09268 A11 2.07255 -0.00004 -0.00004 -0.00006 -0.00009 2.07246 A12 2.15955 -0.00013 -0.00002 -0.00030 -0.00032 2.15923 A13 2.05108 0.00016 0.00006 0.00035 0.00040 2.05148 A14 2.07607 0.00004 0.00000 0.00039 0.00039 2.07646 A15 2.11992 0.00002 -0.00001 0.00002 0.00001 2.11993 A16 2.08711 -0.00006 0.00001 -0.00040 -0.00039 2.08672 A17 2.09959 0.00002 -0.00002 0.00015 0.00013 2.09973 A18 2.08218 -0.00003 0.00003 -0.00015 -0.00012 2.08206 A19 2.10104 0.00001 -0.00001 -0.00001 -0.00002 2.10102 A20 2.09138 0.00001 -0.00002 -0.00027 -0.00029 2.09110 A21 2.11782 0.00003 -0.00003 0.00020 0.00017 2.11799 A22 2.07397 -0.00003 0.00005 0.00007 0.00012 2.07409 A23 2.07500 0.00002 -0.00001 -0.00006 -0.00008 2.07493 A24 2.16189 0.00022 -0.00029 0.00050 0.00021 2.16210 A25 2.04510 -0.00023 0.00030 -0.00044 -0.00014 2.04496 A26 1.89794 -0.00004 0.00001 0.00003 0.00003 1.89797 A27 1.95733 0.00020 -0.00006 0.00118 0.00112 1.95845 A28 1.94587 -0.00014 0.00007 -0.00098 -0.00091 1.94496 A29 1.84902 -0.00008 0.00002 -0.00087 -0.00085 1.84817 A30 1.87748 0.00009 -0.00003 -0.00038 -0.00040 1.87708 A31 1.93156 -0.00003 -0.00001 0.00095 0.00094 1.93249 A32 1.94643 0.00007 -0.00002 0.00051 0.00049 1.94692 A33 1.91315 -0.00002 0.00002 0.00002 0.00004 1.91318 A34 1.93523 0.00001 -0.00001 -0.00023 -0.00024 1.93499 A35 1.88322 -0.00004 0.00002 -0.00028 -0.00026 1.88296 A36 1.88773 -0.00002 -0.00001 0.00001 0.00001 1.88773 A37 1.89662 -0.00001 0.00000 -0.00005 -0.00005 1.89657 A38 1.94487 -0.00006 0.00006 -0.00096 -0.00091 1.94396 A39 1.92596 0.00001 -0.00002 -0.00002 -0.00004 1.92591 A40 1.92399 0.00002 -0.00001 0.00060 0.00059 1.92458 A41 1.88819 0.00001 0.00000 0.00015 0.00015 1.88833 A42 1.88609 0.00002 -0.00001 0.00005 0.00005 1.88614 A43 1.89333 0.00000 -0.00002 0.00020 0.00019 1.89352 A44 1.89726 0.00005 -0.00017 0.00138 0.00120 1.89847 A45 1.96669 -0.00015 0.00012 0.00029 0.00042 1.96711 A46 1.92892 0.00009 -0.00001 -0.00095 -0.00096 1.92797 A47 1.86792 0.00007 -0.00012 -0.00018 -0.00030 1.86763 A48 1.85920 -0.00007 0.00008 0.00032 0.00040 1.85960 A49 1.93914 0.00001 0.00008 -0.00077 -0.00069 1.93845 A50 1.93182 0.00000 0.00001 0.00112 0.00113 1.93295 A51 1.91866 0.00005 -0.00003 -0.00019 -0.00022 1.91843 A52 1.93789 -0.00013 0.00007 -0.00084 -0.00077 1.93712 A53 1.88611 -0.00001 -0.00003 -0.00032 -0.00035 1.88576 A54 1.89623 0.00005 -0.00002 0.00030 0.00029 1.89652 A55 1.89186 0.00004 -0.00002 -0.00007 -0.00008 1.89178 A56 1.93482 0.00000 0.00001 0.00003 0.00005 1.93487 A57 1.91967 -0.00002 0.00002 0.00030 0.00032 1.91999 A58 1.93600 0.00002 -0.00005 -0.00056 -0.00061 1.93539 A59 1.89755 0.00001 0.00000 0.00019 0.00019 1.89774 A60 1.88774 -0.00001 0.00000 -0.00003 -0.00003 1.88770 A61 1.88681 -0.00001 0.00001 0.00008 0.00010 1.88691 A62 2.14935 0.00059 -0.00008 0.00019 0.00011 2.14946 A63 2.03972 -0.00046 0.00004 -0.00054 -0.00050 2.03922 A64 2.09411 -0.00013 0.00004 0.00035 0.00039 2.09450 A65 2.07032 -0.00002 0.00001 -0.00040 -0.00039 2.06994 A66 2.16704 0.00027 -0.00008 0.00005 -0.00003 2.16702 A67 2.04532 -0.00026 0.00006 0.00034 0.00040 2.04572 A68 2.07249 0.00002 -0.00002 0.00044 0.00043 2.07292 A69 2.12162 0.00006 -0.00002 0.00013 0.00012 2.12174 A70 2.08907 -0.00007 0.00003 -0.00057 -0.00054 2.08853 A71 2.10003 0.00000 0.00000 -0.00007 -0.00006 2.09997 A72 2.08303 -0.00003 -0.00001 0.00011 0.00009 2.08312 A73 2.09973 0.00002 0.00001 0.00000 0.00001 2.09973 A74 2.08938 -0.00003 0.00003 -0.00022 -0.00019 2.08919 A75 2.11568 0.00001 0.00000 0.00001 0.00000 2.11568 A76 2.07806 0.00001 -0.00003 0.00021 0.00018 2.07824 A77 2.07686 0.00011 -0.00001 0.00002 0.00000 2.07686 A78 2.15147 0.00001 -0.00002 0.00025 0.00023 2.15171 A79 2.05485 -0.00012 0.00003 -0.00027 -0.00024 2.05462 A80 1.89605 0.00005 -0.00002 -0.00080 -0.00082 1.89523 A81 1.96141 0.00003 -0.00005 0.00034 0.00029 1.96170 A82 1.93672 -0.00016 0.00008 -0.00008 0.00000 1.93672 A83 1.86951 -0.00008 0.00010 -0.00052 -0.00042 1.86909 A84 1.86118 0.00003 -0.00004 0.00067 0.00063 1.86181 A85 1.93449 0.00012 -0.00007 0.00036 0.00030 1.93479 A86 1.93497 0.00013 -0.00009 0.00093 0.00084 1.93581 A87 1.91681 -0.00008 0.00004 -0.00068 -0.00064 1.91616 A88 1.93577 -0.00001 0.00000 0.00022 0.00022 1.93599 A89 1.88718 -0.00004 0.00005 -0.00064 -0.00060 1.88659 A90 1.89807 -0.00005 0.00002 0.00004 0.00005 1.89812 A91 1.88977 0.00004 -0.00001 0.00011 0.00009 1.88987 A92 1.92760 -0.00003 0.00006 0.00020 0.00027 1.92786 A93 1.91802 0.00004 -0.00004 -0.00002 -0.00006 1.91796 A94 1.94215 -0.00009 0.00005 -0.00048 -0.00042 1.94172 A95 1.89258 0.00000 0.00000 -0.00004 -0.00005 1.89253 A96 1.89490 0.00003 -0.00002 -0.00006 -0.00009 1.89481 A97 1.88739 0.00004 -0.00005 0.00041 0.00036 1.88776 A98 1.89412 0.00001 0.00000 0.00043 0.00042 1.89454 A99 1.95255 -0.00003 -0.00008 -0.00021 -0.00029 1.95225 A100 1.94303 -0.00001 0.00001 -0.00077 -0.00076 1.94227 A101 1.85821 0.00004 0.00005 0.00067 0.00072 1.85893 A102 1.87560 -0.00002 0.00000 0.00001 0.00001 1.87561 A103 1.93617 0.00002 0.00003 -0.00004 -0.00001 1.93616 A104 1.94232 -0.00002 -0.00004 -0.00025 -0.00029 1.94203 A105 1.91579 0.00005 0.00001 0.00051 0.00052 1.91631 A106 1.94077 -0.00002 0.00002 -0.00027 -0.00025 1.94053 A107 1.88433 -0.00002 0.00003 0.00007 0.00009 1.88442 A108 1.88996 -0.00001 -0.00002 -0.00040 -0.00042 1.88954 A109 1.88893 0.00001 0.00001 0.00036 0.00037 1.88930 A110 1.94131 -0.00001 0.00001 -0.00012 -0.00011 1.94120 A111 1.92650 -0.00001 -0.00001 -0.00014 -0.00015 1.92635 A112 1.92698 0.00004 0.00000 0.00049 0.00049 1.92747 A113 1.89204 0.00000 0.00002 0.00001 0.00003 1.89207 A114 1.88631 -0.00001 -0.00002 -0.00012 -0.00014 1.88617 A115 1.88926 -0.00001 -0.00001 -0.00012 -0.00013 1.88914 A116 2.15772 0.00004 0.00008 0.00041 0.00050 2.15822 A117 2.03405 0.00003 0.00001 -0.00038 -0.00037 2.03367 A118 2.09142 -0.00007 -0.00009 -0.00003 -0.00012 2.09129 A119 2.07219 0.00001 0.00002 -0.00025 -0.00023 2.07197 A120 2.16982 0.00018 0.00014 -0.00032 -0.00018 2.16964 A121 2.04117 -0.00019 -0.00017 0.00058 0.00041 2.04158 A122 2.07242 -0.00001 -0.00002 0.00018 0.00016 2.07259 A123 2.12213 0.00003 0.00001 0.00011 0.00012 2.12225 A124 2.08861 -0.00001 0.00001 -0.00029 -0.00028 2.08833 A125 2.10097 -0.00002 0.00000 -0.00005 -0.00005 2.10091 A126 2.08069 0.00003 -0.00002 0.00004 0.00001 2.08071 A127 2.10117 -0.00001 0.00002 0.00002 0.00003 2.10121 A128 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-0.15549 0.00000 -0.00095 -0.00415 -0.00510 -0.16059 D178 -2.20474 0.00007 -0.00093 -0.00451 -0.00544 -2.21017 D179 1.92124 0.00004 -0.00084 -0.00370 -0.00455 1.91669 D180 2.98139 -0.00007 -0.00184 -0.00160 -0.00344 2.97795 D181 0.93214 0.00000 -0.00181 -0.00196 -0.00377 0.92837 D182 -1.22507 -0.00004 -0.00173 -0.00115 -0.00288 -1.22795 D183 -3.13202 -0.00001 -0.00011 0.00062 0.00051 -3.13151 D184 0.03785 0.00003 0.00026 0.00050 0.00076 0.03861 D185 0.01642 0.00002 0.00016 0.00002 0.00018 0.01660 D186 -3.09690 0.00005 0.00053 -0.00009 0.00043 -3.09647 D187 3.08689 -0.00004 -0.00039 -0.00085 -0.00124 3.08565 D188 -0.04552 -0.00003 -0.00017 -0.00047 -0.00064 -0.04616 D189 -0.02643 0.00000 -0.00002 -0.00096 -0.00098 -0.02741 D190 3.12435 0.00001 0.00020 -0.00058 -0.00038 3.12397 D191 -0.02647 -0.00003 -0.00015 -0.00103 -0.00118 -0.02765 D192 3.06582 -0.00005 -0.00071 -0.00154 -0.00225 3.06357 D193 3.12423 -0.00001 0.00006 -0.00065 -0.00059 3.12364 D194 -0.06667 -0.00004 -0.00049 -0.00116 -0.00165 -0.06832 D195 -0.02344 0.00002 -0.00057 0.00201 0.00143 -0.02201 D196 -2.09814 -0.00001 -0.00070 0.00244 0.00175 -2.09639 D197 2.00817 0.00001 -0.00064 0.00183 0.00120 2.00936 D198 -3.11283 0.00005 0.00002 0.00255 0.00256 -3.11027 D199 1.09566 0.00003 -0.00011 0.00298 0.00288 1.09854 D200 -1.08122 0.00004 -0.00005 0.00237 0.00233 -1.07890 D201 -1.18276 -0.00004 -0.00021 0.00709 0.00688 -1.17589 D202 3.00827 -0.00003 -0.00022 0.00809 0.00787 3.01614 D203 0.92518 -0.00004 -0.00025 0.00741 0.00716 0.93235 D204 3.02263 0.00001 -0.00019 0.00628 0.00609 3.02872 D205 0.93048 0.00002 -0.00020 0.00728 0.00708 0.93756 D206 -1.15261 0.00001 -0.00022 0.00660 0.00637 -1.14624 D207 0.98758 0.00004 -0.00017 0.00622 0.00605 0.99363 D208 -1.10457 0.00005 -0.00018 0.00722 0.00704 -1.09753 D209 3.09553 0.00004 -0.00020 0.00654 0.00633 3.10186 D210 -1.13878 -0.00007 0.00055 0.00077 0.00132 -1.13746 D211 3.04670 -0.00005 0.00055 0.00048 0.00103 3.04773 D212 0.96121 -0.00006 0.00060 0.00041 0.00101 0.96222 D213 0.95056 0.00000 0.00064 0.00124 0.00188 0.95243 D214 -1.14715 0.00002 0.00064 0.00095 0.00159 -1.14557 D215 3.05054 0.00002 0.00069 0.00088 0.00157 3.05211 D216 2.96881 0.00000 0.00059 0.00079 0.00138 2.97019 D217 0.87110 0.00002 0.00059 0.00050 0.00109 0.87219 D218 -1.21439 0.00001 0.00064 0.00043 0.00107 -1.21331 D219 3.12241 0.00005 0.00018 0.00224 0.00242 3.12484 D220 1.02737 0.00006 0.00021 0.00236 0.00257 1.02993 D221 -1.07916 0.00005 0.00016 0.00216 0.00232 -1.07684 D222 1.03062 -0.00001 0.00005 0.00251 0.00255 1.03318 D223 -1.06443 0.00000 0.00007 0.00263 0.00270 -1.06173 D224 3.11224 -0.00001 0.00002 0.00243 0.00245 3.11469 D225 -0.99021 -0.00001 0.00011 0.00232 0.00243 -0.98778 D226 -3.08525 0.00000 0.00014 0.00244 0.00257 -3.08268 D227 1.09141 -0.00001 0.00009 0.00224 0.00232 1.09373 D228 -0.98076 0.00000 -0.00008 -0.00023 -0.00031 -0.98107 D229 -3.07968 0.00000 -0.00010 -0.00010 -0.00020 -3.07988 D230 1.11688 -0.00001 -0.00010 -0.00034 -0.00044 1.11644 D231 1.08085 0.00000 -0.00009 -0.00069 -0.00078 1.08007 D232 -1.01807 0.00001 -0.00011 -0.00056 -0.00067 -1.01874 D233 -3.10469 0.00000 -0.00011 -0.00081 -0.00091 -3.10560 D234 3.11360 -0.00001 -0.00012 -0.00101 -0.00113 3.11247 D235 1.01467 -0.00001 -0.00014 -0.00088 -0.00102 1.01365 D236 -1.07195 -0.00002 -0.00014 -0.00112 -0.00126 -1.07321 D237 -3.08548 0.00004 0.00069 0.00136 0.00206 -3.08342 D238 0.09510 0.00002 0.00087 0.00325 0.00411 0.09921 D239 0.04659 -0.00002 0.00003 -0.00024 -0.00021 0.04638 D240 -3.05602 -0.00004 0.00020 0.00164 0.00185 -3.05417 D241 3.09406 -0.00005 -0.00082 -0.00138 -0.00220 3.09186 D242 -0.09429 -0.00005 -0.00028 -0.00282 -0.00310 -0.09739 D243 -0.03836 0.00001 -0.00018 0.00016 -0.00002 -0.03837 D244 3.05649 0.00001 0.00036 -0.00127 -0.00092 3.05557 D245 3.12911 -0.00001 0.00013 0.00001 0.00014 3.12925 D246 -0.01956 0.00001 0.00011 0.00013 0.00024 -0.01931 D247 -0.04880 0.00001 -0.00004 -0.00173 -0.00176 -0.05056 D248 3.08572 0.00003 -0.00005 -0.00161 -0.00166 3.08407 D249 -0.04158 0.00004 0.00059 0.00353 0.00412 -0.03746 D250 -2.09732 0.00009 0.00052 0.00324 0.00376 -2.09356 D251 1.99817 0.00006 0.00058 0.00340 0.00398 2.00215 D252 3.13849 0.00003 0.00076 0.00537 0.00614 -3.13856 D253 1.08276 0.00008 0.00069 0.00509 0.00578 1.08853 D254 -1.10494 0.00004 0.00074 0.00525 0.00599 -1.09894 D255 3.13505 0.00000 -0.00015 0.00041 0.00026 3.13531 D256 -0.01560 0.00001 -0.00010 0.00006 -0.00005 -0.01565 D257 -0.01367 0.00002 -0.00016 0.00053 0.00037 -0.01330 D258 3.11885 0.00003 -0.00011 0.00018 0.00006 3.11892 D259 -3.12538 0.00001 -0.00017 0.00168 0.00151 -3.12388 D260 0.02425 -0.00003 -0.00006 -0.00014 -0.00019 0.02405 D261 0.00716 0.00002 -0.00012 0.00132 0.00120 0.00836 D262 -3.12639 -0.00002 -0.00001 -0.00049 -0.00050 -3.12689 D263 0.00260 0.00002 0.00020 0.00003 0.00022 0.00283 D264 -3.09308 0.00002 -0.00033 0.00143 0.00111 -3.09198 D265 -3.13091 -0.00002 0.00031 -0.00180 -0.00148 -3.13239 D266 0.05659 -0.00002 -0.00021 -0.00039 -0.00060 0.05599 D267 0.62338 -0.00004 -0.00060 -0.00157 -0.00217 0.62121 D268 -1.40628 0.00001 -0.00076 -0.00162 -0.00237 -1.40865 D269 2.69500 -0.00010 -0.00059 -0.00111 -0.00170 2.69329 D270 -2.56539 -0.00004 -0.00006 -0.00302 -0.00308 -2.56848 D271 1.68813 0.00001 -0.00022 -0.00307 -0.00328 1.68485 D272 -0.49378 -0.00010 -0.00005 -0.00256 -0.00262 -0.49640 D273 -1.06448 -0.00001 0.00000 0.00075 0.00075 -1.06373 D274 3.13176 -0.00002 0.00002 0.00071 0.00073 3.13249 D275 1.04287 0.00000 0.00004 0.00092 0.00096 1.04383 D276 -3.13848 0.00002 -0.00001 0.00022 0.00021 -3.13827 D277 1.05776 0.00002 0.00001 0.00018 0.00019 1.05795 D278 -1.03113 0.00004 0.00003 0.00039 0.00042 -1.03071 D279 1.11594 0.00001 -0.00007 0.00015 0.00008 1.11602 D280 -0.97101 0.00001 -0.00005 0.00011 0.00007 -0.97094 D281 -3.05990 0.00003 -0.00003 0.00032 0.00029 -3.05961 D282 -0.99126 0.00000 0.00012 0.00108 0.00120 -0.99007 D283 -3.08473 0.00002 0.00008 0.00090 0.00098 -3.08374 D284 1.10564 0.00001 0.00009 0.00083 0.00092 1.10656 D285 1.06697 -0.00001 0.00003 0.00121 0.00124 1.06820 D286 -1.02650 0.00001 -0.00001 0.00103 0.00102 -1.02547 D287 -3.11932 0.00000 0.00000 0.00096 0.00096 -3.11836 D288 3.09520 -0.00002 0.00007 0.00127 0.00134 3.09653 D289 1.00173 -0.00001 0.00003 0.00109 0.00112 1.00286 D290 -1.09109 -0.00002 0.00005 0.00101 0.00106 -1.09003 D291 -1.11789 -0.00001 -0.00043 0.00039 -0.00004 -1.11794 D292 3.07290 -0.00003 -0.00034 0.00042 0.00008 3.07297 D293 0.97012 -0.00003 -0.00039 0.00032 -0.00006 0.97005 D294 3.13057 0.00001 -0.00053 0.00050 -0.00003 3.13054 D295 1.03817 -0.00001 -0.00043 0.00053 0.00010 1.03827 D296 -1.06461 -0.00001 -0.00048 0.00043 -0.00004 -1.06465 D297 1.10639 0.00002 -0.00049 0.00021 -0.00027 1.10612 D298 -0.98601 0.00001 -0.00039 0.00024 -0.00015 -0.98616 D299 -3.08879 0.00000 -0.00044 0.00015 -0.00029 -3.08908 D300 -0.91155 -0.00005 -0.00030 -0.00046 -0.00076 -0.91231 D301 -3.00872 -0.00004 -0.00035 0.00000 -0.00034 -3.00906 D302 1.20181 -0.00004 -0.00032 0.00005 -0.00027 1.20154 D303 1.16806 -0.00001 -0.00033 0.00005 -0.00028 1.16778 D304 -0.92911 0.00001 -0.00038 0.00052 0.00014 -0.92897 D305 -3.00177 0.00001 -0.00034 0.00056 0.00021 -3.00155 D306 -3.08706 0.00007 -0.00034 0.00055 0.00021 -3.08686 D307 1.09895 0.00009 -0.00039 0.00101 0.00063 1.09958 D308 -0.97371 0.00009 -0.00035 0.00106 0.00070 -0.97300 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.089547 0.001800 NO RMS Displacement 0.020103 0.001200 NO Predicted change in Energy=-1.653858D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 10:08:17 2017, MaxMem= 2147483648 cpu: 91.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.37D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891967 -0.452144 0.732917 2 33 0 -1.765783 -0.031234 0.538189 3 32 0 0.078535 -0.667861 -1.021660 4 6 0 3.642046 -1.316498 0.280559 5 6 0 3.742903 -2.463498 -0.546024 6 6 0 5.017787 -2.943156 -0.881701 7 1 0 5.100106 -3.801751 -1.545453 8 6 0 6.173043 -2.354668 -0.373041 9 1 0 7.153347 -2.740465 -0.648626 10 6 0 6.060055 -1.291509 0.518450 11 1 0 6.955683 -0.858194 0.960300 12 6 0 4.809622 -0.763443 0.869214 13 6 0 2.537080 -3.212487 -1.106370 14 1 0 1.632843 -2.850497 -0.603704 15 6 0 2.604405 -4.725654 -0.816372 16 1 0 3.438779 -5.201490 -1.348231 17 1 0 1.674477 -5.206541 -1.148634 18 1 0 2.732239 -4.912573 0.257475 19 6 0 2.364821 -2.953583 -2.616092 20 1 0 2.249771 -1.883188 -2.827792 21 1 0 1.475163 -3.475545 -2.994081 22 1 0 3.242948 -3.317572 -3.167409 23 6 0 4.789894 0.340227 1.925446 24 1 0 3.752166 0.630700 2.111625 25 6 0 5.538109 1.607391 1.474689 26 1 0 6.597785 1.386990 1.284735 27 1 0 5.485350 2.372604 2.260749 28 1 0 5.096800 2.019369 0.561424 29 6 0 5.346045 -0.185068 3.264713 30 1 0 4.788312 -1.069154 3.599695 31 1 0 5.268370 0.594216 4.035630 32 1 0 6.403613 -0.464376 3.166955 33 6 0 2.276955 1.448922 0.213670 34 6 0 2.938314 1.805959 -0.990054 35 6 0 3.247419 3.155946 -1.211238 36 1 0 3.764323 3.431604 -2.128957 37 6 0 2.909243 4.142383 -0.287435 38 1 0 3.175135 5.182153 -0.471409 39 6 0 2.197953 3.790991 0.856582 40 1 0 1.892820 4.563179 1.560324 41 6 0 1.850650 2.458066 1.115235 42 6 0 3.301951 0.817124 -2.093540 43 1 0 3.000457 -0.181403 -1.778351 44 6 0 4.817714 0.768654 -2.361946 45 1 0 5.184222 1.741204 -2.718076 46 1 0 5.034709 0.018792 -3.134301 47 1 0 5.366747 0.496289 -1.455104 48 6 0 2.524971 1.125560 -3.388481 49 1 0 1.444719 1.051645 -3.214192 50 1 0 2.800904 0.404646 -4.170848 51 1 0 2.751376 2.135040 -3.757837 52 6 0 1.024155 2.168753 2.368922 53 1 0 0.716746 1.114466 2.349174 54 6 0 -0.271832 3.002232 2.406792 55 1 0 -0.052983 4.075938 2.481005 56 1 0 -0.871790 2.717470 3.281537 57 1 0 -0.875799 2.836232 1.507690 58 6 0 1.855290 2.384405 3.649140 59 1 0 2.741474 1.737801 3.660915 60 1 0 1.251189 2.161383 4.539464 61 1 0 2.193694 3.427623 3.715652 62 6 0 -2.977717 1.472823 -0.016964 63 6 0 -2.596761 2.495616 -0.920759 64 6 0 -3.567209 3.416237 -1.345126 65 1 0 -3.283575 4.181117 -2.065385 66 6 0 -4.871417 3.375586 -0.861741 67 1 0 -5.611012 4.094093 -1.211790 68 6 0 -5.210462 2.427714 0.099686 69 1 0 -6.213640 2.421410 0.522303 70 6 0 -4.280855 1.479861 0.549777 71 6 0 -1.185083 2.674365 -1.472189 72 1 0 -0.503057 2.003953 -0.937424 73 6 0 -0.654591 4.104959 -1.244642 74 1 0 -1.214701 4.837176 -1.841815 75 1 0 0.400676 4.151981 -1.537627 76 1 0 -0.730221 4.390789 -0.189425 77 6 0 -1.119661 2.320571 -2.970792 78 1 0 -1.325190 1.257215 -3.142776 79 1 0 -0.122966 2.546323 -3.368791 80 1 0 -1.857944 2.909568 -3.531778 81 6 0 -4.731102 0.556563 1.681997 82 1 0 -3.903610 -0.104862 1.952770 83 6 0 -2.968675 -1.574782 0.084651 84 6 0 -3.580782 -1.689870 -1.184758 85 6 0 -4.465957 -2.756299 -1.411188 86 1 0 -4.948515 -2.842135 -2.383459 87 6 0 -4.727306 -3.700700 -0.424922 88 1 0 -5.421357 -4.517702 -0.616861 89 6 0 -4.086546 -3.603141 0.810376 90 1 0 -4.284113 -4.355304 1.570012 91 6 0 -3.203235 -2.552069 1.087296 92 6 0 -3.303616 -0.753472 -2.354923 93 1 0 -2.602462 0.013327 -2.026230 94 6 0 -4.570249 -0.020517 -2.832198 95 1 0 -5.330419 -0.734047 -3.178392 96 1 0 -4.323119 0.648160 -3.667683 97 1 0 -4.996016 0.581278 -2.021785 98 6 0 -2.622551 -1.513702 -3.510348 99 1 0 -1.695846 -1.993724 -3.164990 100 1 0 -2.374130 -0.817917 -4.323843 101 1 0 -3.281640 -2.293997 -3.913894 102 6 0 -2.469761 -2.512627 2.426390 103 1 0 -2.338835 -1.455991 2.703574 104 6 0 -1.058721 -3.120559 2.265349 105 1 0 -1.137855 -4.183786 1.998188 106 1 0 -0.493025 -3.035724 3.203489 107 1 0 -0.495269 -2.610610 1.472619 108 6 0 -3.215963 -3.188373 3.589312 109 1 0 -4.241135 -2.807315 3.683370 110 1 0 -2.682338 -2.993319 4.528561 111 1 0 -3.264020 -4.277927 3.457769 112 6 0 -5.916765 -0.336212 1.274052 113 1 0 -6.197259 -0.994229 2.107558 114 1 0 -5.658876 -0.960096 0.412031 115 1 0 -6.791007 0.277194 1.016249 116 6 0 -5.060792 1.376664 2.947732 117 1 0 -4.202117 1.989512 3.251911 118 1 0 -5.322388 0.701241 3.774150 119 1 0 -5.912786 2.046664 2.771565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762428 0.0416322 0.0370810 Leave Link 202 at Sat Oct 7 10:08:18 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11002.9616719132 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3345667252 Hartrees. Nuclear repulsion after empirical dispersion term = 11002.6271051880 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 10:08:18 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.92D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8353639010 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1534 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 10:15:58 2017, MaxMem= 2147483648 cpu: 3641.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 10:15:59 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000578 -0.000651 0.000778 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26438808910 Leave Link 401 at Sat Oct 7 10:16:41 2017, MaxMem= 2147483648 cpu: 336.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22308994212 DIIS: error= 4.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22308994212 IErMin= 1 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 2.32D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 Gap= 0.429 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.77D-03 OVMax= 6.16D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.20D-05 CP: 1.00D+00 E= -8421.22399236374 Delta-E= -0.000902421612 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22399236374 IErMin= 2 ErrMin= 4.55D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 2.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01 0.985D+00 Coeff: 0.151D-01 0.985D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.23D-03 DE=-9.02D-04 OVMax= 1.05D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 9.62D-01 E= -8421.22391256927 Delta-E= 0.000079794463 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22399236374 IErMin= 2 ErrMin= 4.55D-05 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 3.60D-05 IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 Coeff-Com: -0.119D-02 0.745D+00 0.256D+00 Coeff-En: 0.000D+00 0.826D+00 0.174D+00 Coeff: -0.553D-03 0.788D+00 0.212D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=2.04D-03 DE= 7.98D-05 OVMax= 9.80D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.94D-06 CP: 1.00D+00 9.92D-01 3.81D-01 E= -8421.22399999905 Delta-E= -0.000087429780 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22399999905 IErMin= 4 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.518D+00 0.143D+00 0.341D+00 Coeff: -0.185D-02 0.518D+00 0.143D+00 0.341D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=5.34D-04 DE=-8.74D-05 OVMax= 2.70D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22599550380 Delta-E= -0.001995504750 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22599550380 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=5.34D-04 DE=-2.00D-03 OVMax= 7.71D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -8421.22598404471 Delta-E= 0.000011459091 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22599550380 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D+00 0.437D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=3.16D-03 DE= 1.15D-05 OVMax= 1.63D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.15D-01 E= -8421.22596121777 Delta-E= 0.000022826938 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22599550380 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 4.87D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.429D-01 0.563D+00 0.394D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: 0.204D-01 0.585D+00 0.395D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=2.02D-03 DE= 2.28D-05 OVMax= 1.03D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 9.90D-01 4.16D-01 E= -8421.22600445674 Delta-E= -0.000043238968 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22600445674 IErMin= 4 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-02 0.428D+00 0.294D+00 0.282D+00 Coeff: -0.370D-02 0.428D+00 0.294D+00 0.282D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=3.30D-04 DE=-4.32D-05 OVMax= 8.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 1.00D+00 9.93D-01 4.37D-01 4.66D-01 E= -8421.22600712531 Delta-E= -0.000002668570 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22600712531 IErMin= 5 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.208D+00 0.139D+00 0.181D+00 0.478D+00 Coeff: -0.552D-02 0.208D+00 0.139D+00 0.181D+00 0.478D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.24D-05 DE=-2.67D-06 OVMax= 1.77D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 9.96D-01 4.30D-01 4.90D-01 9.12D-01 E= -8421.22600718615 Delta-E= -0.000000060842 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22600718615 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.634D-01 0.403D-01 0.767D-01 0.343D+00 0.480D+00 Coeff: -0.303D-02 0.634D-01 0.403D-01 0.767D-01 0.343D+00 0.480D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.98D-05 DE=-6.08D-08 OVMax= 4.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.91D-08 CP: 1.00D+00 9.97D-01 4.30D-01 5.07D-01 9.44D-01 CP: 9.03D-01 E= -8421.22600719967 Delta-E= -0.000000013515 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22600719967 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.653D-02 0.260D-02 0.215D-01 0.156D+00 0.347D+00 Coeff-Com: 0.467D+00 Coeff: -0.112D-02 0.653D-02 0.260D-02 0.215D-01 0.156D+00 0.347D+00 Coeff: 0.467D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.40D-05 DE=-1.35D-08 OVMax= 2.88D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 9.97D-01 4.32D-01 5.14D-01 9.62D-01 CP: 9.50D-01 8.53D-01 E= -8421.22600720207 Delta-E= -0.000000002401 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22600720207 IErMin= 8 ErrMin= 5.97D-07 ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03-0.595D-02-0.503D-02 0.254D-02 0.534D-01 0.169D+00 Coeff-Com: 0.348D+00 0.439D+00 Coeff: -0.305D-03-0.595D-02-0.503D-02 0.254D-02 0.534D-01 0.169D+00 Coeff: 0.348D+00 0.439D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=6.44D-06 DE=-2.40D-09 OVMax= 7.91D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 9.97D-01 4.31D-01 5.15D-01 9.78D-01 CP: 9.65D-01 8.91D-01 7.88D-01 E= -8421.22600720240 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22600720240 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05-0.582D-02-0.440D-02-0.243D-02 0.821D-02 0.544D-01 Coeff-Com: 0.161D+00 0.312D+00 0.477D+00 Coeff: 0.164D-05-0.582D-02-0.440D-02-0.243D-02 0.821D-02 0.544D-01 Coeff: 0.161D+00 0.312D+00 0.477D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=2.35D-06 DE=-3.27D-10 OVMax= 3.47D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 9.97D-01 4.31D-01 5.17D-01 9.80D-01 CP: 9.78D-01 9.05D-01 8.40D-01 7.85D-01 E= -8421.22600720264 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22600720264 IErMin=10 ErrMin= 6.49D-08 ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 3.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-04-0.266D-02-0.194D-02-0.222D-02-0.668D-02-0.875D-03 Coeff-Com: 0.346D-01 0.117D+00 0.336D+00 0.526D+00 Coeff: 0.649D-04-0.266D-02-0.194D-02-0.222D-02-0.668D-02-0.875D-03 Coeff: 0.346D-01 0.117D+00 0.336D+00 0.526D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=1.11D-06 DE=-2.47D-10 OVMax= 2.17D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.11D-09 CP: 1.00D+00 9.97D-01 4.31D-01 5.17D-01 9.82D-01 CP: 9.82D-01 9.16D-01 8.66D-01 8.91D-01 8.72D-01 E= -8421.22600720212 Delta-E= 0.000000000520 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22600720264 IErMin=11 ErrMin= 3.70D-08 ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-04-0.812D-03-0.604D-03-0.110D-02-0.632D-02-0.111D-01 Coeff-Com: -0.606D-02 0.234D-01 0.147D+00 0.380D+00 0.475D+00 Coeff: 0.495D-04-0.812D-03-0.604D-03-0.110D-02-0.632D-02-0.111D-01 Coeff: -0.606D-02 0.234D-01 0.147D+00 0.380D+00 0.475D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=2.50D-07 DE= 5.20D-10 OVMax= 9.15D-07 SCF Done: E(UB97D) = -8421.22600720 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403785948136D+03 PE=-4.201241519769D+04 EE= 1.418477613716D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 10:32:53 2017, MaxMem= 2147483648 cpu: 7755.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 10:32:58 2017, MaxMem= 2147483648 cpu: 27.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 10:32:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 10:34:59 2017, MaxMem= 2147483648 cpu: 952.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.40360558D-02 1.30837181D-01-1.06657593D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000108358 0.000164793 -0.000024562 2 33 0.000010475 -0.000152306 0.000137363 3 32 -0.000077249 0.000118307 -0.000007058 4 6 0.000000783 0.000080859 -0.000048386 5 6 -0.000025198 -0.000119005 -0.000335416 6 6 0.000124952 0.000092288 0.000103299 7 1 0.000020236 0.000054675 0.000026264 8 6 -0.000046520 -0.000108130 0.000049209 9 1 0.000010667 -0.000007876 -0.000000250 10 6 -0.000073305 0.000013401 -0.000037760 11 1 0.000002264 -0.000032642 0.000036335 12 6 0.000339356 0.000042670 -0.000083087 13 6 0.000020050 0.000015107 0.000152564 14 1 0.000048121 -0.000043568 0.000087789 15 6 -0.000011195 -0.000075566 -0.000047261 16 1 -0.000031631 0.000023615 -0.000035301 17 1 -0.000003975 -0.000044303 0.000003111 18 1 0.000014603 0.000009122 -0.000000775 19 6 -0.000029743 -0.000033992 -0.000054467 20 1 0.000003762 0.000079017 -0.000008645 21 1 0.000002396 -0.000024660 -0.000019324 22 1 -0.000010676 -0.000005842 0.000029717 23 6 -0.000252503 -0.000177474 0.000034145 24 1 0.000073858 0.000124276 0.000063719 25 6 -0.000015834 -0.000100446 -0.000088893 26 1 0.000043886 0.000086703 -0.000001388 27 1 0.000012141 -0.000030912 0.000006415 28 1 -0.000090901 0.000040057 0.000039336 29 6 -0.000042076 0.000004927 0.000079627 30 1 -0.000007485 0.000011975 0.000018955 31 1 0.000004100 0.000004449 -0.000029515 32 1 0.000030318 -0.000011990 0.000081564 33 6 0.000024326 -0.000003281 -0.000096856 34 6 0.000122914 -0.000105820 -0.000091671 35 6 0.000044689 0.000082691 -0.000066634 36 1 -0.000065036 0.000015874 -0.000042764 37 6 -0.000046384 -0.000001628 0.000021295 38 1 0.000033450 0.000001573 -0.000027127 39 6 0.000032950 0.000004714 0.000031351 40 1 0.000006952 0.000004270 0.000046037 41 6 -0.000149372 0.000124886 0.000007875 42 6 -0.000071543 -0.000112186 0.000064420 43 1 -0.000023967 0.000115013 0.000030317 44 6 0.000063397 0.000009870 0.000111589 45 1 0.000022411 -0.000097339 0.000023778 46 1 0.000003083 0.000032844 -0.000033796 47 1 0.000030262 -0.000024600 -0.000016360 48 6 -0.000081561 0.000013738 -0.000077059 49 1 0.000092811 -0.000006895 0.000027718 50 1 0.000019069 -0.000013935 -0.000000485 51 1 -0.000017379 0.000053641 0.000012083 52 6 0.000057292 -0.000094805 -0.000030830 53 1 -0.000046159 -0.000065397 0.000034312 54 6 -0.000007376 0.000028208 0.000026779 55 1 -0.000014031 -0.000017830 -0.000011018 56 1 0.000026198 -0.000010592 0.000003282 57 1 0.000015489 -0.000038269 0.000013864 58 6 -0.000030856 -0.000013639 0.000031867 59 1 0.000008408 -0.000015517 0.000026942 60 1 -0.000001647 0.000007914 0.000017100 61 1 0.000016992 0.000029144 -0.000013649 62 6 -0.000096579 0.000044294 -0.000103190 63 6 -0.000042878 0.000076296 -0.000031817 64 6 -0.000011125 -0.000003323 -0.000011292 65 1 -0.000002545 -0.000016720 -0.000010956 66 6 -0.000046964 -0.000013626 -0.000034716 67 1 -0.000001616 -0.000010793 0.000001108 68 6 -0.000034825 0.000015133 0.000052064 69 1 0.000020292 0.000026327 -0.000000765 70 6 0.000087997 0.000064925 0.000057717 71 6 -0.000053704 -0.000175323 -0.000002270 72 1 0.000075175 0.000001576 -0.000052376 73 6 0.000140248 0.000077561 0.000037067 74 1 -0.000002065 -0.000009940 -0.000015099 75 1 -0.000033538 -0.000002174 -0.000004593 76 1 0.000039359 0.000045880 -0.000017690 77 6 0.000013416 0.000038342 -0.000016995 78 1 -0.000026149 -0.000017851 0.000000629 79 1 -0.000072281 0.000005207 -0.000016026 80 1 -0.000014412 0.000030978 -0.000046275 81 6 0.000001592 0.000045749 0.000013042 82 1 -0.000005021 -0.000008544 0.000098015 83 6 0.000017796 0.000024795 0.000070869 84 6 0.000010164 0.000080337 -0.000067862 85 6 -0.000053361 -0.000033818 -0.000004726 86 1 0.000014151 -0.000005381 0.000031830 87 6 -0.000001550 0.000067920 0.000076006 88 1 0.000001829 0.000004456 -0.000005574 89 6 -0.000011825 0.000036202 -0.000047179 90 1 -0.000001856 -0.000019483 0.000033050 91 6 -0.000130882 0.000063564 -0.000080406 92 6 0.000031376 0.000126947 -0.000031020 93 1 0.000009034 -0.000096914 0.000126717 94 6 0.000026073 -0.000023929 0.000041186 95 1 -0.000017825 0.000015363 0.000021823 96 1 0.000015425 -0.000019655 -0.000016313 97 1 0.000013019 -0.000006551 -0.000044641 98 6 -0.000049719 0.000011453 -0.000035614 99 1 0.000045628 -0.000060143 0.000010125 100 1 0.000004836 0.000010201 -0.000000476 101 1 -0.000022504 -0.000042883 -0.000037277 102 6 0.000135756 0.000004369 0.000050739 103 1 -0.000051986 0.000045258 0.000078171 104 6 -0.000023198 0.000020201 -0.000076667 105 1 0.000001286 -0.000011515 0.000002874 106 1 -0.000068394 -0.000004636 0.000002882 107 1 0.000044918 -0.000107585 -0.000022257 108 6 0.000002345 -0.000082166 -0.000077089 109 1 0.000063197 -0.000019119 -0.000069024 110 1 -0.000012961 0.000005899 0.000016055 111 1 0.000002084 -0.000009235 0.000045405 112 6 0.000007860 -0.000058125 -0.000026905 113 1 -0.000008020 -0.000013187 -0.000001335 114 1 0.000037865 -0.000035849 0.000060773 115 1 0.000022921 -0.000030284 -0.000023595 116 6 0.000002285 0.000024964 -0.000017867 117 1 0.000001697 0.000010322 -0.000025429 118 1 0.000006105 0.000009152 -0.000021066 119 1 0.000001358 0.000004904 0.000018551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339356 RMS 0.000059979 Leave Link 716 at Sat Oct 7 10:34:59 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489126 RMS 0.000081143 Search for a local minimum. Step number 39 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81143D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 DE= -4.27D-06 DEPred=-1.65D-05 R= 2.58D-01 Trust test= 2.58D-01 RLast= 6.45D-02 DXMaxT set to 1.79D-01 ITU= 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 ITU= 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00151 0.00221 0.00223 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00233 0.00235 Eigenvalues --- 0.00237 0.00238 0.00240 0.00242 0.00246 Eigenvalues --- 0.00265 0.00294 0.00408 0.00462 0.00517 Eigenvalues --- 0.00587 0.00660 0.00793 0.00904 0.01094 Eigenvalues --- 0.01124 0.01202 0.01238 0.01276 0.01307 Eigenvalues --- 0.01337 0.01357 0.01483 0.01700 0.01773 Eigenvalues --- 0.01840 0.01864 0.01969 0.02034 0.02094 Eigenvalues --- 0.02108 0.02114 0.02120 0.02123 0.02131 Eigenvalues --- 0.02143 0.02150 0.02151 0.02162 0.02163 Eigenvalues --- 0.02166 0.02181 0.02197 0.02199 0.02205 Eigenvalues --- 0.02353 0.02441 0.02584 0.02848 0.03168 Eigenvalues --- 0.03598 0.03654 0.03669 0.03698 0.03736 Eigenvalues --- 0.03808 0.03872 0.03897 0.04294 0.04367 Eigenvalues --- 0.04771 0.04826 0.04856 0.04868 0.04903 Eigenvalues --- 0.04923 0.04979 0.05003 0.05197 0.05321 Eigenvalues --- 0.05337 0.05360 0.05382 0.05407 0.05415 Eigenvalues --- 0.05422 0.05434 0.05441 0.05445 0.05452 Eigenvalues --- 0.05457 0.05460 0.05462 0.05468 0.05473 Eigenvalues --- 0.05479 0.05488 0.05531 0.05538 0.05543 Eigenvalues --- 0.05545 0.05553 0.05557 0.05569 0.05574 Eigenvalues --- 0.05578 0.05580 0.05582 0.05586 0.05589 Eigenvalues --- 0.05593 0.05596 0.05613 0.05622 0.05675 Eigenvalues --- 0.05724 0.05852 0.05983 0.06138 0.07548 Eigenvalues --- 0.07701 0.07833 0.08350 0.10876 0.11397 Eigenvalues --- 0.11920 0.13296 0.14208 0.14641 0.14943 Eigenvalues --- 0.15224 0.15476 0.15717 0.15769 0.15871 Eigenvalues --- 0.15919 0.15959 0.15974 0.15991 0.15993 Eigenvalues --- 0.15994 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16006 0.16007 0.16008 0.16010 Eigenvalues --- 0.16019 0.16024 0.16028 0.16034 0.16037 Eigenvalues --- 0.16050 0.16061 0.16072 0.16099 0.16110 Eigenvalues --- 0.16142 0.16194 0.16239 0.16307 0.16482 Eigenvalues --- 0.16592 0.16754 0.17011 0.17114 0.17287 Eigenvalues --- 0.17608 0.17844 0.18026 0.18132 0.18317 Eigenvalues --- 0.18540 0.18757 0.18793 0.18964 0.19447 Eigenvalues --- 0.19808 0.20269 0.21879 0.22120 0.22144 Eigenvalues --- 0.22161 0.22770 0.23402 0.23483 0.23544 Eigenvalues --- 0.23656 0.24519 0.24712 0.24836 0.24869 Eigenvalues --- 0.24935 0.25040 0.25645 0.26061 0.26581 Eigenvalues --- 0.27624 0.28077 0.28124 0.28155 0.28274 Eigenvalues --- 0.28301 0.28335 0.28350 0.28367 0.28390 Eigenvalues --- 0.28408 0.28467 0.28533 0.28558 0.28595 Eigenvalues --- 0.28748 0.28785 0.29277 0.29416 0.29465 Eigenvalues --- 0.29717 0.29894 0.30187 0.30654 0.31033 Eigenvalues --- 0.31657 0.32601 0.33609 0.33697 0.33770 Eigenvalues --- 0.33780 0.33784 0.33790 0.33792 0.33796 Eigenvalues --- 0.33804 0.33810 0.33814 0.33816 0.33817 Eigenvalues --- 0.33826 0.33840 0.33844 0.33853 0.33864 Eigenvalues --- 0.33869 0.33874 0.33881 0.33890 0.33891 Eigenvalues --- 0.33895 0.33898 0.33906 0.33914 0.33917 Eigenvalues --- 0.33926 0.33932 0.33940 0.33951 0.33952 Eigenvalues --- 0.33959 0.34009 0.34028 0.34037 0.34043 Eigenvalues --- 0.34047 0.34083 0.34091 0.34126 0.34174 Eigenvalues --- 0.34188 0.34225 0.34252 0.34294 0.34350 Eigenvalues --- 0.34412 0.34503 0.34546 0.34595 0.34689 Eigenvalues --- 0.34889 0.34910 0.34916 0.34919 0.34921 Eigenvalues --- 0.34931 0.34958 0.34996 0.35008 0.35066 Eigenvalues --- 0.35115 0.35133 0.35162 0.35234 0.35688 Eigenvalues --- 0.36665 0.37966 0.38702 0.39264 0.39641 Eigenvalues --- 0.40551 0.41963 0.42657 0.42850 0.43171 Eigenvalues --- 0.43499 0.44469 0.45103 0.45180 0.45247 Eigenvalues --- 0.45380 0.45508 0.45564 0.45663 0.45854 Eigenvalues --- 0.46583 0.46664 0.46950 0.47378 0.52590 Eigenvalues --- 0.63381 0.65118 0.75157 0.84639 1.19997 Eigenvalues --- 2.35418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-7.90326515D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.83D-05 SmlDif= 1.00D-05 RMS Error= 0.1810995049D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63201 0.38757 -0.01138 0.00899 -0.01719 Iteration 1 RMS(Cart)= 0.00884066 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 1.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78575 -0.00003 0.00072 -0.00174 -0.00102 4.78473 R2 3.78630 -0.00013 -0.00014 -0.00058 -0.00072 3.78558 R3 3.79449 0.00007 0.00043 -0.00018 0.00025 3.79474 R4 4.72051 0.00002 0.00109 -0.00109 0.00001 4.72052 R5 3.79791 -0.00004 -0.00021 -0.00041 -0.00062 3.79729 R6 3.79604 -0.00003 0.00003 0.00035 0.00038 3.79642 R7 2.67850 -0.00009 0.00001 -0.00002 -0.00002 2.67848 R8 2.68289 0.00003 -0.00008 -0.00014 -0.00022 2.68267 R9 2.65106 -0.00013 -0.00016 0.00014 -0.00001 2.65105 R10 2.88391 -0.00008 -0.00007 0.00002 -0.00005 2.88386 R11 2.05670 0.00002 0.00005 -0.00006 -0.00001 2.05670 R12 2.63186 0.00011 0.00009 0.00002 0.00010 2.63196 R13 2.05779 -0.00001 0.00000 -0.00001 -0.00001 2.05778 R14 2.63061 -0.00002 -0.00002 0.00003 0.00001 2.63062 R15 2.05724 0.00003 0.00002 -0.00002 0.00000 2.05723 R16 2.64931 0.00004 0.00005 -0.00001 0.00004 2.64935 R17 2.88708 0.00014 0.00001 0.00031 0.00032 2.88740 R18 2.07126 0.00009 -0.00001 0.00008 0.00007 2.07133 R19 2.91429 -0.00009 -0.00015 0.00011 -0.00005 2.91424 R20 2.91286 0.00005 0.00013 -0.00014 -0.00001 2.91285 R21 2.07481 0.00005 0.00007 -0.00004 0.00003 2.07484 R22 2.07562 -0.00003 -0.00001 -0.00005 -0.00005 2.07556 R23 2.07391 0.00000 -0.00001 0.00000 -0.00001 2.07390 R24 2.07336 -0.00007 -0.00009 0.00002 -0.00007 2.07329 R25 2.07596 -0.00001 0.00000 0.00000 0.00000 2.07596 R26 2.07659 -0.00001 0.00000 -0.00001 -0.00001 2.07658 R27 2.06657 0.00007 0.00002 0.00026 0.00028 2.06685 R28 2.90841 0.00003 0.00003 0.00003 0.00005 2.90846 R29 2.91464 0.00014 0.00001 0.00018 0.00019 2.91483 R30 2.07661 -0.00004 0.00003 -0.00011 -0.00009 2.07652 R31 2.07545 0.00003 -0.00003 0.00008 0.00006 2.07551 R32 2.06883 -0.00009 0.00007 -0.00023 -0.00015 2.06867 R33 2.07430 0.00002 0.00000 0.00002 0.00001 2.07432 R34 2.07666 -0.00003 0.00002 -0.00005 -0.00003 2.07663 R35 2.07528 -0.00004 -0.00002 -0.00003 -0.00005 2.07523 R36 2.68170 -0.00003 0.00002 0.00003 0.00005 2.68174 R37 2.68110 0.00011 0.00022 -0.00021 0.00000 2.68110 R38 2.65029 -0.00011 -0.00006 -0.00003 -0.00010 2.65019 R39 2.88312 -0.00014 0.00003 -0.00033 -0.00029 2.88283 R40 2.05745 0.00005 0.00005 -0.00002 0.00004 2.05748 R41 2.63265 0.00001 0.00007 -0.00009 -0.00002 2.63263 R42 2.05769 0.00000 -0.00001 0.00001 0.00001 2.05770 R43 2.63085 0.00004 0.00018 -0.00022 -0.00004 2.63081 R44 2.05680 0.00003 0.00002 -0.00001 0.00001 2.05681 R45 2.64846 0.00001 -0.00001 0.00004 0.00003 2.64849 R46 2.88981 0.00005 -0.00005 0.00009 0.00004 2.88985 R47 2.05911 0.00012 0.00019 -0.00016 0.00003 2.05914 R48 2.91038 -0.00012 -0.00007 -0.00005 -0.00013 2.91025 R49 2.91269 0.00003 -0.00007 0.00016 0.00010 2.91279 R50 2.07613 0.00008 0.00006 0.00001 0.00007 2.07620 R51 2.07518 0.00004 0.00004 0.00000 0.00004 2.07522 R52 2.06835 -0.00003 -0.00015 0.00028 0.00013 2.06848 R53 2.07249 0.00009 0.00007 0.00001 0.00008 2.07257 R54 2.07694 -0.00001 -0.00003 0.00002 -0.00001 2.07693 R55 2.07589 -0.00005 -0.00002 -0.00005 -0.00007 2.07582 R56 2.07561 -0.00007 -0.00007 -0.00001 -0.00008 2.07553 R57 2.91270 0.00003 0.00004 0.00007 0.00012 2.91281 R58 2.91303 0.00006 -0.00009 0.00030 0.00022 2.91325 R59 2.07547 0.00002 0.00007 -0.00011 -0.00004 2.07543 R60 2.07545 0.00001 0.00000 0.00000 0.00000 2.07545 R61 2.07071 -0.00001 0.00003 0.00002 0.00005 2.07076 R62 2.07316 -0.00001 -0.00003 0.00016 0.00012 2.07328 R63 2.07642 0.00002 0.00001 0.00001 0.00002 2.07644 R64 2.07633 -0.00003 0.00001 -0.00007 -0.00006 2.07627 R65 2.67787 0.00009 -0.00003 0.00006 0.00003 2.67789 R66 2.68542 0.00021 -0.00003 0.00006 0.00003 2.68545 R67 2.65195 -0.00005 0.00001 -0.00005 -0.00004 2.65191 R68 2.88384 0.00000 -0.00022 0.00036 0.00015 2.88398 R69 2.05647 0.00002 0.00003 -0.00002 0.00000 2.05648 R70 2.62955 -0.00006 -0.00002 0.00005 0.00003 2.62959 R71 2.05780 0.00000 0.00001 -0.00001 0.00000 2.05780 R72 2.63056 0.00004 0.00001 0.00006 0.00007 2.63063 R73 2.05712 0.00002 -0.00001 0.00004 0.00004 2.05716 R74 2.64911 -0.00001 0.00002 -0.00004 -0.00002 2.64908 R75 2.88895 0.00003 -0.00006 0.00019 0.00012 2.88907 R76 2.07060 -0.00008 -0.00008 0.00002 -0.00006 2.07054 R77 2.91521 -0.00013 -0.00004 -0.00019 -0.00023 2.91497 R78 2.91242 0.00008 -0.00001 0.00013 0.00012 2.91255 R79 2.07567 0.00001 0.00006 -0.00010 -0.00003 2.07564 R80 2.07151 0.00003 0.00002 0.00004 0.00006 2.07156 R81 2.07087 -0.00002 0.00002 -0.00003 -0.00001 2.07086 R82 2.07229 -0.00002 0.00003 -0.00005 -0.00002 2.07227 R83 2.07248 0.00007 0.00005 0.00003 0.00007 2.07255 R84 2.07585 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1.11644 -0.00004 0.00015 -0.00007 0.00008 1.11652 D231 1.08007 0.00000 0.00027 0.00012 0.00039 1.08046 D232 -1.01874 0.00000 0.00023 0.00020 0.00043 -1.01831 D233 -3.10560 0.00001 0.00031 0.00008 0.00039 -3.10522 D234 3.11247 0.00004 0.00039 0.00008 0.00047 3.11294 D235 1.01365 0.00005 0.00034 0.00017 0.00052 1.01417 D236 -1.07321 0.00005 0.00043 0.00005 0.00047 -1.07274 D237 -3.08342 -0.00017 -0.00070 -0.00206 -0.00276 -3.08619 D238 0.09921 -0.00024 -0.00140 -0.00204 -0.00344 0.09577 D239 0.04638 -0.00005 0.00012 -0.00071 -0.00059 0.04579 D240 -3.05417 -0.00012 -0.00057 -0.00069 -0.00126 -3.05544 D241 3.09186 0.00016 0.00079 0.00156 0.00235 3.09420 D242 -0.09739 0.00015 0.00108 0.00160 0.00268 -0.09470 D243 -0.03837 0.00005 -0.00001 0.00025 0.00024 -0.03813 D244 3.05557 0.00003 0.00029 0.00029 0.00058 3.05615 D245 3.12925 -0.00001 -0.00005 -0.00024 -0.00029 3.12896 D246 -0.01931 0.00002 -0.00013 0.00054 0.00041 -0.01890 D247 -0.05056 0.00004 0.00060 -0.00026 0.00033 -0.05023 D248 3.08407 0.00008 0.00052 0.00052 0.00103 3.08510 D249 -0.03746 -0.00005 -0.00166 -0.00206 -0.00372 -0.04118 D250 -2.09356 -0.00001 -0.00155 -0.00179 -0.00334 -2.09690 D251 2.00215 -0.00002 -0.00161 -0.00207 -0.00368 1.99847 D252 -3.13856 -0.00012 -0.00234 -0.00203 -0.00438 3.14025 D253 1.08853 -0.00007 -0.00223 -0.00177 -0.00400 1.08453 D254 -1.09894 -0.00008 -0.00229 -0.00204 -0.00434 -1.10328 D255 3.13531 -0.00001 -0.00009 -0.00025 -0.00035 3.13497 D256 -0.01565 0.00001 0.00001 0.00010 0.00011 -0.01554 D257 -0.01330 0.00002 -0.00017 0.00053 0.00036 -0.01295 D258 3.11892 0.00005 -0.00007 0.00089 0.00082 3.11973 D259 -3.12388 -0.00003 -0.00054 0.00019 -0.00034 -3.12422 D260 0.02405 -0.00002 0.00011 -0.00058 -0.00047 0.02359 D261 0.00836 0.00000 -0.00043 0.00054 0.00011 0.00848 D262 -3.12689 0.00001 0.00021 -0.00022 -0.00001 -3.12690 D263 0.00283 -0.00001 -0.00011 0.00040 0.00029 0.00312 D264 -3.09198 0.00000 -0.00040 0.00038 -0.00002 -3.09200 D265 -3.13239 0.00000 0.00054 -0.00038 0.00016 -3.13223 D266 0.05599 0.00001 0.00025 -0.00040 -0.00015 0.05584 D267 0.62121 0.00003 0.00165 0.00053 0.00217 0.62338 D268 -1.40865 0.00015 0.00171 0.00054 0.00226 -1.40640 D269 2.69329 -0.00005 0.00150 0.00036 0.00185 2.69514 D270 -2.56848 0.00002 0.00195 0.00056 0.00251 -2.56597 D271 1.68485 0.00014 0.00201 0.00058 0.00259 1.68744 D272 -0.49640 -0.00006 0.00179 0.00039 0.00219 -0.49421 D273 -1.06373 -0.00007 -0.00034 0.00096 0.00062 -1.06311 D274 3.13249 -0.00007 -0.00032 0.00096 0.00063 3.13312 D275 1.04383 -0.00007 -0.00041 0.00107 0.00066 1.04450 D276 -3.13827 0.00003 -0.00015 0.00110 0.00095 -3.13733 D277 1.05795 0.00003 -0.00014 0.00109 0.00096 1.05891 D278 -1.03071 0.00002 -0.00022 0.00121 0.00099 -1.02972 D279 1.11602 0.00006 -0.00013 0.00130 0.00117 1.11719 D280 -0.97094 0.00006 -0.00011 0.00130 0.00119 -0.96976 D281 -3.05961 0.00005 -0.00019 0.00141 0.00122 -3.05839 D282 -0.99007 -0.00002 -0.00036 -0.00002 -0.00038 -0.99044 D283 -3.08374 0.00001 -0.00031 0.00012 -0.00018 -3.08393 D284 1.10656 0.00001 -0.00028 0.00014 -0.00014 1.10642 D285 1.06820 -0.00002 -0.00040 -0.00002 -0.00042 1.06779 D286 -1.02547 0.00001 -0.00034 0.00012 -0.00022 -1.02570 D287 -3.11836 0.00001 -0.00031 0.00013 -0.00018 -3.11854 D288 3.09653 -0.00002 -0.00042 -0.00035 -0.00076 3.09577 D289 1.00286 0.00000 -0.00036 -0.00021 -0.00057 1.00228 D290 -1.09003 0.00001 -0.00033 -0.00020 -0.00053 -1.09056 D291 -1.11794 0.00003 0.00002 0.00060 0.00062 -1.11732 D292 3.07297 -0.00001 0.00000 0.00034 0.00034 3.07331 D293 0.97005 0.00002 0.00004 0.00053 0.00056 0.97062 D294 3.13054 0.00003 0.00004 0.00044 0.00048 3.13102 D295 1.03827 -0.00001 0.00002 0.00019 0.00020 1.03847 D296 -1.06465 0.00002 0.00005 0.00038 0.00043 -1.06423 D297 1.10612 0.00001 0.00015 0.00036 0.00050 1.10662 D298 -0.98616 -0.00003 0.00013 0.00010 0.00023 -0.98593 D299 -3.08908 0.00000 0.00016 0.00029 0.00045 -3.08863 D300 -0.91231 -0.00001 0.00028 0.00139 0.00166 -0.91065 D301 -3.00906 -0.00001 0.00012 0.00160 0.00172 -3.00734 D302 1.20154 -0.00002 0.00012 0.00145 0.00157 1.20311 D303 1.16778 0.00002 0.00009 0.00155 0.00164 1.16942 D304 -0.92897 0.00002 -0.00006 0.00176 0.00170 -0.92727 D305 -3.00155 0.00000 -0.00007 0.00161 0.00155 -3.00000 D306 -3.08686 0.00004 -0.00011 0.00183 0.00173 -3.08513 D307 1.09958 0.00003 -0.00026 0.00204 0.00178 1.10137 D308 -0.97300 0.00002 -0.00026 0.00190 0.00164 -0.97136 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.043140 0.001800 NO RMS Displacement 0.008843 0.001200 NO Predicted change in Energy=-1.069989D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 10:35:04 2017, MaxMem= 2147483648 cpu: 37.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.10D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891143 -0.449837 0.733226 2 33 0 -1.767586 -0.029407 0.542959 3 32 0 0.075590 -0.665774 -1.018351 4 6 0 3.639345 -1.316746 0.280194 5 6 0 3.738643 -2.463309 -0.547168 6 6 0 5.012924 -2.946065 -0.880659 7 1 0 5.094282 -3.804823 -1.544314 8 6 0 6.168804 -2.360142 -0.370311 9 1 0 7.148621 -2.748111 -0.644553 10 6 0 6.057024 -1.296534 0.520803 11 1 0 6.953035 -0.864949 0.963563 12 6 0 4.807231 -0.765848 0.869973 13 6 0 2.531782 -3.208867 -1.109784 14 1 0 1.627901 -2.845876 -0.607116 15 6 0 2.595504 -4.722765 -0.822933 16 1 0 3.428303 -5.199811 -1.356205 17 1 0 1.664128 -5.200378 -1.155766 18 1 0 2.723234 -4.912254 0.250470 19 6 0 2.361653 -2.946651 -2.619173 20 1 0 2.249149 -1.875614 -2.828778 21 1 0 1.471201 -3.465787 -2.999176 22 1 0 3.239589 -3.311404 -3.170280 23 6 0 4.788251 0.339399 1.924814 24 1 0 3.750576 0.632422 2.108153 25 6 0 5.541040 1.603810 1.473841 26 1 0 6.600671 1.380062 1.287863 27 1 0 5.487732 2.371038 2.257939 28 1 0 5.103850 2.014584 0.558152 29 6 0 5.339143 -0.184949 3.266738 30 1 0 4.778857 -1.067620 3.601217 31 1 0 5.260046 0.595649 4.036153 32 1 0 6.396585 -0.466067 3.173193 33 6 0 2.277432 1.450014 0.209996 34 6 0 2.937117 1.804108 -0.995544 35 6 0 3.245490 3.153493 -1.221056 36 1 0 3.761666 3.426582 -2.139975 37 6 0 2.908689 4.142341 -0.299345 38 1 0 3.173923 5.181686 -0.486658 39 6 0 2.200689 3.793662 0.847512 40 1 0 1.897394 4.567580 1.550157 41 6 0 1.854209 2.461363 1.110546 42 6 0 3.303230 0.811746 -2.094823 43 1 0 3.002079 -0.185913 -1.776511 44 6 0 4.819635 0.763947 -2.359317 45 1 0 5.185924 1.735741 -2.717843 46 1 0 5.039266 0.011672 -3.128604 47 1 0 5.366767 0.495408 -1.450104 48 6 0 2.528842 1.114949 -3.392609 49 1 0 1.448162 1.042189 -3.220225 50 1 0 2.806112 0.390778 -4.171479 51 1 0 2.756335 2.122821 -3.765562 52 6 0 1.031506 2.175815 2.367609 53 1 0 0.725320 1.121137 2.352721 54 6 0 -0.265075 3.008459 2.406009 55 1 0 -0.046589 4.082497 2.476043 56 1 0 -0.862777 2.726390 3.283170 57 1 0 -0.871121 2.839392 1.508847 58 6 0 1.866147 2.396922 3.644749 59 1 0 2.753860 1.752297 3.655820 60 1 0 1.265221 2.175162 4.537547 61 1 0 2.202460 3.441028 3.707291 62 6 0 -2.980396 1.472629 -0.014553 63 6 0 -2.598987 2.495611 -0.917964 64 6 0 -3.569889 3.414668 -1.344608 65 1 0 -3.286011 4.179754 -2.064555 66 6 0 -4.874918 3.372447 -0.863526 67 1 0 -5.614813 4.089825 -1.215254 68 6 0 -5.214537 2.424556 0.097730 69 1 0 -6.218596 2.416926 0.518275 70 6 0 -4.284586 1.478012 0.549822 71 6 0 -1.186066 2.676556 -1.465695 72 1 0 -0.503991 2.010113 -0.926120 73 6 0 -0.660497 4.109319 -1.241207 74 1 0 -1.219922 4.837946 -1.843357 75 1 0 0.395892 4.158171 -1.529935 76 1 0 -0.741552 4.398480 -0.187308 77 6 0 -1.114175 2.316982 -2.962692 78 1 0 -1.316586 1.252461 -3.131064 79 1 0 -0.116376 2.543259 -3.357725 80 1 0 -1.851689 2.901869 -3.528986 81 6 0 -4.736089 0.553879 1.680950 82 1 0 -3.909460 -0.108759 1.951564 83 6 0 -2.966573 -1.575464 0.086746 84 6 0 -3.578811 -1.690522 -1.182685 85 6 0 -4.458479 -2.761076 -1.411280 86 1 0 -4.941348 -2.846841 -2.383379 87 6 0 -4.714650 -3.709107 -0.427110 88 1 0 -5.404736 -4.529098 -0.620646 89 6 0 -4.074191 -3.610994 0.808322 90 1 0 -4.267835 -4.365705 1.566442 91 6 0 -3.196021 -2.556213 1.087208 92 6 0 -3.307810 -0.749090 -2.350316 93 1 0 -2.613911 0.022976 -2.018529 94 6 0 -4.579827 -0.025646 -2.827900 95 1 0 -5.333669 -0.744794 -3.176305 96 1 0 -4.337188 0.646536 -3.661908 97 1 0 -5.011584 0.571272 -2.017069 98 6 0 -2.618195 -1.500309 -3.506627 99 1 0 -1.687688 -1.972659 -3.161030 100 1 0 -2.374829 -0.800231 -4.317958 101 1 0 -3.269584 -2.285453 -3.913219 102 6 0 -2.462418 -2.515525 2.426016 103 1 0 -2.338855 -1.458882 2.706585 104 6 0 -1.047085 -3.112773 2.262213 105 1 0 -1.118626 -4.175552 1.991133 106 1 0 -0.481347 -3.027227 3.200295 107 1 0 -0.487783 -2.595767 1.471095 108 6 0 -3.203793 -3.199796 3.586916 109 1 0 -4.232092 -2.826970 3.680814 110 1 0 -2.672386 -3.002433 4.526942 111 1 0 -3.243150 -4.289422 3.453150 112 6 0 -5.922630 -0.336966 1.271569 113 1 0 -6.204943 -0.994781 2.104639 114 1 0 -5.664773 -0.960977 0.409668 115 1 0 -6.795724 0.277791 1.012978 116 6 0 -5.065562 1.373092 2.947288 117 1 0 -4.206422 1.984917 3.252204 118 1 0 -5.327934 0.697052 3.772943 119 1 0 -5.916946 2.043971 2.771525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762482 0.0416549 0.0370865 Leave Link 202 at Sat Oct 7 10:35:05 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11004.1818208054 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3346439374 Hartrees. Nuclear repulsion after empirical dispersion term = 11003.8471768680 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 10:35:05 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.80D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8346184556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1534 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 10:42:37 2017, MaxMem= 2147483648 cpu: 3597.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 10:42:37 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000178 -0.000095 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26424364321 Leave Link 401 at Sat Oct 7 10:43:20 2017, MaxMem= 2147483648 cpu: 340.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22371051881 DIIS: error= 1.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22371051881 IErMin= 1 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-04 BMatP= 7.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.52D-03 OVMax= 2.39D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -8421.22400697315 Delta-E= -0.000296454342 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22400697315 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 7.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01 0.983D+00 Coeff: 0.168D-01 0.983D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=1.72D-03 DE=-2.96D-04 OVMax= 3.78D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.70D-06 CP: 1.00D+00 1.01D+00 E= -8421.22398086129 Delta-E= 0.000026111862 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22400697315 IErMin= 2 ErrMin= 2.60D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.736D+00 0.266D+00 Coeff: -0.174D-02 0.736D+00 0.266D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=1.47D-03 DE= 2.61D-05 OVMax= 4.39D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.02D+00 2.83D-01 E= -8421.22400976621 Delta-E= -0.000028904913 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22400976621 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.469D+00 0.196D+00 0.336D+00 Coeff: -0.209D-02 0.469D+00 0.196D+00 0.336D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.66D-04 DE=-2.89D-05 OVMax= 2.38D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22600739520 Delta-E= -0.001997628999 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22600739520 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.66D-04 DE=-2.00D-03 OVMax= 5.62D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -8421.22600640256 Delta-E= 0.000000992648 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22600739520 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=2.94D-03 DE= 9.93D-07 OVMax= 1.54D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.59D-06 CP: 1.00D+00 9.47D-01 E= -8421.22596571804 Delta-E= 0.000040684514 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22600739520 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 3.42D-05 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: 0.246D-01 0.663D+00 0.312D+00 Coeff-En: 0.000D+00 0.719D+00 0.281D+00 Coeff: 0.114D-01 0.693D+00 0.296D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.91D-03 DE= 4.07D-05 OVMax= 9.83D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.00D+00 4.01D-01 E= -8421.22601657877 Delta-E= -0.000050860726 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22601657877 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 3.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.486D+00 0.195D+00 0.324D+00 Coeff: -0.487D-02 0.486D+00 0.195D+00 0.324D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.04D-04 DE=-5.09D-05 OVMax= 7.13D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 1.00D+00 1.01D+00 3.46D-01 5.60D-01 E= -8421.22601830212 Delta-E= -0.000001723351 Rises=F Damp=F DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22601830212 IErMin= 5 ErrMin= 3.40D-06 ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 5.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.239D+00 0.871D-01 0.223D+00 0.456D+00 Coeff: -0.510D-02 0.239D+00 0.871D-01 0.223D+00 0.456D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=5.41D-05 DE=-1.72D-06 OVMax= 1.53D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.01D+00 3.41D-01 5.89D-01 8.49D-01 E= -8421.22601836742 Delta-E= -0.000000065302 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22601836742 IErMin= 6 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.673D-01 0.192D-01 0.973D-01 0.333D+00 0.486D+00 Coeff: -0.269D-02 0.673D-01 0.192D-01 0.973D-01 0.333D+00 0.486D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.41D-08 MaxDP=2.64D-05 DE=-6.53D-08 OVMax= 4.05D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.01D+00 3.42D-01 6.04D-01 8.84D-01 CP: 9.38D-01 E= -8421.22601838058 Delta-E= -0.000000013155 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22601838058 IErMin= 7 ErrMin= 9.18D-07 ErrMax= 9.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.565D-02-0.209D-02 0.302D-01 0.153D+00 0.342D+00 Coeff-Com: 0.473D+00 Coeff: -0.102D-02 0.565D-02-0.209D-02 0.302D-01 0.153D+00 0.342D+00 Coeff: 0.473D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=1.36D-05 DE=-1.32D-08 OVMax= 1.64D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.01D+00 3.42D-01 6.16D-01 9.06D-01 CP: 9.44D-01 8.60D-01 E= -8421.22601838225 Delta-E= -0.000000001673 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22601838225 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.657D-02-0.462D-02 0.587D-02 0.535D-01 0.158D+00 Coeff-Com: 0.326D+00 0.468D+00 Coeff: -0.279D-03-0.657D-02-0.462D-02 0.587D-02 0.535D-01 0.158D+00 Coeff: 0.326D+00 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=6.50D-06 DE=-1.67D-09 OVMax= 7.89D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.01D+00 3.42D-01 6.18D-01 9.17D-01 CP: 9.65D-01 8.90D-01 8.22D-01 E= -8421.22601838224 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22601838225 IErMin= 9 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.660D-02-0.334D-02-0.202D-02 0.915D-02 0.495D-01 Coeff-Com: 0.151D+00 0.352D+00 0.451D+00 Coeff: 0.124D-04-0.660D-02-0.334D-02-0.202D-02 0.915D-02 0.495D-01 Coeff: 0.151D+00 0.352D+00 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.23D-09 MaxDP=1.90D-06 DE= 1.46D-11 OVMax= 3.36D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.49D-09 CP: 1.00D+00 1.01D+00 3.42D-01 6.20D-01 9.19D-01 CP: 9.75D-01 9.04D-01 8.74D-01 7.87D-01 E= -8421.22601838356 Delta-E= -0.000000001324 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22601838356 IErMin=10 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-04-0.310D-02-0.135D-02-0.273D-02-0.631D-02-0.236D-02 Coeff-Com: 0.324D-01 0.145D+00 0.336D+00 0.502D+00 Coeff: 0.686D-04-0.310D-02-0.135D-02-0.273D-02-0.631D-02-0.236D-02 Coeff: 0.324D-01 0.145D+00 0.336D+00 0.502D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=1.06D-06 DE=-1.32D-09 OVMax= 1.50D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.02D-09 CP: 1.00D+00 1.01D+00 3.42D-01 6.20D-01 9.22D-01 CP: 9.79D-01 9.15D-01 9.01D-01 8.88D-01 8.47D-01 E= -8421.22601838173 Delta-E= 0.000000001826 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22601838356 IErMin=11 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-04-0.896D-03-0.351D-03-0.145D-02-0.628D-02-0.115D-01 Coeff-Com: -0.729D-02 0.313D-01 0.146D+00 0.354D+00 0.496D+00 Coeff: 0.473D-04-0.896D-03-0.351D-03-0.145D-02-0.628D-02-0.115D-01 Coeff: -0.729D-02 0.313D-01 0.146D+00 0.354D+00 0.496D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=3.85D-07 DE= 1.83D-09 OVMax= 6.44D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.45D-09 CP: 1.00D+00 1.01D+00 3.42D-01 6.20D-01 9.22D-01 CP: 9.81D-01 9.22D-01 9.13D-01 9.16D-01 9.16D-01 CP: 8.71D-01 E= -8421.22601838175 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.22601838356 IErMin=12 ErrMin= 1.68D-08 ErrMax= 1.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04 0.178D-04 0.463D-05-0.396D-03-0.294D-02-0.693D-02 Coeff-Com: -0.107D-01-0.657D-02 0.316D-01 0.139D+00 0.322D+00 0.535D+00 Coeff: 0.172D-04 0.178D-04 0.463D-05-0.396D-03-0.294D-02-0.693D-02 Coeff: -0.107D-01-0.657D-02 0.316D-01 0.139D+00 0.322D+00 0.535D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.80D-10 MaxDP=1.18D-07 DE=-1.46D-11 OVMax= 3.93D-07 SCF Done: E(UB97D) = -8421.22601838 A.U. after 16 cycles NFock= 16 Conv=0.88D-09 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403786876035D+03 PE=-4.201485877312D+04 EE= 1.418599870183D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 11:00:43 2017, MaxMem= 2147483648 cpu: 8323.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 11:00:45 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 11:00:45 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 11:02:42 2017, MaxMem= 2147483648 cpu: 931.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.93004944D-02 1.30690634D-01-9.45012893D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000008760 0.000085206 -0.000085525 2 33 -0.000003031 -0.000178507 0.000019792 3 32 -0.000040644 -0.000001419 -0.000025147 4 6 0.000001577 0.000129121 0.000002804 5 6 -0.000084544 -0.000027022 -0.000193450 6 6 0.000121793 0.000040459 0.000061946 7 1 0.000017767 0.000047164 0.000020716 8 6 -0.000025971 -0.000096309 0.000057793 9 1 0.000006221 0.000002791 0.000006844 10 6 -0.000065298 0.000019866 0.000000334 11 1 -0.000001304 -0.000040842 0.000043032 12 6 0.000243063 -0.000026569 -0.000039320 13 6 -0.000046383 0.000038200 0.000133659 14 1 0.000007240 -0.000000910 0.000066145 15 6 0.000001828 -0.000080432 -0.000024583 16 1 -0.000028217 0.000013429 -0.000030155 17 1 0.000000292 -0.000023557 -0.000003219 18 1 0.000010781 0.000013914 0.000002332 19 6 0.000021974 -0.000061022 -0.000049996 20 1 0.000013519 0.000125110 -0.000046165 21 1 -0.000007613 -0.000008842 -0.000015470 22 1 -0.000010387 -0.000003165 0.000030626 23 6 -0.000166219 -0.000066976 0.000103633 24 1 -0.000039389 0.000060057 0.000026180 25 6 0.000023468 -0.000023099 -0.000037850 26 1 0.000020286 0.000062871 -0.000004867 27 1 0.000020801 -0.000006331 -0.000009737 28 1 -0.000029403 0.000002945 -0.000038107 29 6 -0.000048306 0.000024485 -0.000001782 30 1 0.000001385 0.000001651 0.000010107 31 1 -0.000001433 -0.000001225 -0.000018977 32 1 -0.000003672 -0.000001569 0.000048159 33 6 -0.000037571 -0.000062249 -0.000032897 34 6 -0.000012924 -0.000058031 0.000015388 35 6 0.000011863 0.000057285 -0.000040660 36 1 -0.000020954 0.000015261 -0.000036883 37 6 -0.000062300 -0.000019565 0.000033234 38 1 0.000040978 0.000000419 -0.000024108 39 6 0.000034621 0.000004326 0.000030370 40 1 0.000006208 0.000008839 0.000043522 41 6 -0.000067729 0.000080059 -0.000026848 42 6 0.000057671 -0.000105930 0.000005516 43 1 0.000017246 -0.000027852 -0.000006979 44 6 0.000022732 0.000016869 0.000062511 45 1 0.000025582 -0.000071247 0.000021446 46 1 -0.000010463 0.000030659 -0.000017656 47 1 0.000066733 -0.000023566 -0.000063394 48 6 -0.000096408 0.000036995 -0.000049281 49 1 0.000054937 -0.000007435 0.000006216 50 1 0.000013619 -0.000021618 -0.000004268 51 1 -0.000014425 0.000039253 0.000007753 52 6 0.000019958 -0.000072150 -0.000027632 53 1 -0.000025714 -0.000051510 0.000036513 54 6 -0.000015321 0.000042591 0.000022153 55 1 -0.000019398 -0.000032510 -0.000012112 56 1 0.000017914 -0.000000074 -0.000002914 57 1 0.000010442 -0.000008344 0.000034732 58 6 -0.000030104 0.000011872 0.000024385 59 1 0.000057730 -0.000030725 0.000021137 60 1 -0.000000396 0.000002031 0.000009561 61 1 0.000014093 0.000005721 -0.000017068 62 6 -0.000045481 -0.000006352 0.000025643 63 6 -0.000015419 -0.000030138 0.000025874 64 6 -0.000016239 0.000013623 -0.000019258 65 1 0.000004635 -0.000006816 -0.000010014 66 6 -0.000020003 0.000004986 -0.000011237 67 1 0.000000840 -0.000009413 0.000001832 68 6 -0.000015457 -0.000034412 0.000034192 69 1 0.000007355 0.000003315 0.000007979 70 6 0.000061674 0.000097394 -0.000011055 71 6 -0.000063364 -0.000083850 -0.000034967 72 1 0.000027786 0.000031219 -0.000035614 73 6 0.000090923 0.000045489 -0.000020839 74 1 -0.000002817 -0.000014534 -0.000007918 75 1 0.000007600 0.000005376 -0.000006762 76 1 0.000039023 0.000020463 -0.000003956 77 6 0.000047447 0.000005101 0.000020976 78 1 -0.000030094 -0.000010736 -0.000004954 79 1 -0.000058213 0.000004456 0.000007333 80 1 0.000009959 0.000005724 -0.000024790 81 6 -0.000014904 -0.000007477 0.000005778 82 1 -0.000000466 0.000016697 0.000072437 83 6 0.000055948 0.000034043 0.000029709 84 6 0.000075869 0.000049658 -0.000028078 85 6 -0.000055860 -0.000064265 0.000008535 86 1 -0.000004586 0.000002042 0.000006232 87 6 0.000011534 0.000066246 0.000071006 88 1 -0.000010375 0.000005412 -0.000011185 89 6 0.000003729 0.000053800 -0.000066972 90 1 0.000003664 -0.000013016 0.000022705 91 6 -0.000069959 -0.000049249 -0.000092052 92 6 -0.000104969 0.000060126 -0.000021643 93 1 0.000003689 0.000036344 0.000051420 94 6 0.000023866 0.000003608 -0.000001251 95 1 -0.000008985 -0.000010953 0.000015021 96 1 0.000000934 -0.000007021 -0.000015035 97 1 -0.000007203 -0.000010575 -0.000033054 98 6 0.000045575 0.000041717 -0.000042257 99 1 0.000016402 -0.000005715 0.000016360 100 1 0.000000739 -0.000000919 0.000008175 101 1 -0.000013363 -0.000012917 -0.000009027 102 6 0.000100045 0.000042380 0.000071314 103 1 -0.000040914 0.000043642 0.000048320 104 6 -0.000029797 0.000043042 -0.000011639 105 1 0.000011691 -0.000016774 0.000004842 106 1 -0.000048686 -0.000000257 0.000000211 107 1 0.000055425 -0.000036270 0.000007615 108 6 -0.000003195 -0.000080440 -0.000024847 109 1 0.000008573 -0.000006574 -0.000051080 110 1 -0.000004029 0.000012719 0.000023512 111 1 0.000005356 -0.000003740 0.000026540 112 6 0.000003635 -0.000019857 -0.000000434 113 1 -0.000005677 -0.000010284 -0.000003183 114 1 -0.000003685 0.000003959 0.000018674 115 1 0.000002541 0.000005189 -0.000010773 116 6 -0.000010007 0.000006545 -0.000018944 117 1 0.000003319 0.000007331 -0.000010833 118 1 0.000006865 0.000003142 -0.000007018 119 1 0.000007066 -0.000001077 -0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243063 RMS 0.000042932 Leave Link 716 at Sat Oct 7 11:02:42 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524040 RMS 0.000063804 Search for a local minimum. Step number 40 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63804D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 DE= -1.12D-05 DEPred=-1.07D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 3.0138D-01 8.5168D-02 Trust test= 1.04D+00 RLast= 2.84D-02 DXMaxT set to 1.79D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 ITU= -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00156 0.00221 0.00222 0.00229 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00233 0.00235 Eigenvalues --- 0.00238 0.00239 0.00242 0.00243 0.00249 Eigenvalues --- 0.00270 0.00300 0.00428 0.00470 0.00518 Eigenvalues --- 0.00617 0.00726 0.00787 0.00869 0.01089 Eigenvalues --- 0.01120 0.01196 0.01237 0.01281 0.01316 Eigenvalues --- 0.01355 0.01401 0.01568 0.01661 0.01735 Eigenvalues --- 0.01852 0.01887 0.01947 0.02076 0.02091 Eigenvalues --- 0.02112 0.02117 0.02121 0.02122 0.02132 Eigenvalues --- 0.02145 0.02150 0.02160 0.02162 0.02164 Eigenvalues --- 0.02179 0.02182 0.02197 0.02201 0.02221 Eigenvalues --- 0.02286 0.02452 0.02552 0.02868 0.03170 Eigenvalues --- 0.03609 0.03644 0.03677 0.03719 0.03788 Eigenvalues --- 0.03805 0.03863 0.03903 0.04246 0.04371 Eigenvalues --- 0.04772 0.04848 0.04857 0.04883 0.04905 Eigenvalues --- 0.04940 0.04996 0.05008 0.05241 0.05329 Eigenvalues --- 0.05360 0.05374 0.05385 0.05405 0.05411 Eigenvalues --- 0.05419 0.05434 0.05444 0.05451 0.05454 Eigenvalues --- 0.05458 0.05460 0.05463 0.05470 0.05475 Eigenvalues --- 0.05481 0.05492 0.05528 0.05538 0.05543 Eigenvalues --- 0.05545 0.05554 0.05557 0.05562 0.05575 Eigenvalues --- 0.05578 0.05582 0.05585 0.05586 0.05590 Eigenvalues --- 0.05593 0.05596 0.05608 0.05621 0.05702 Eigenvalues --- 0.05708 0.05853 0.05986 0.06114 0.07629 Eigenvalues --- 0.07785 0.08142 0.08583 0.11025 0.11383 Eigenvalues --- 0.11986 0.13306 0.14349 0.14607 0.15009 Eigenvalues --- 0.15253 0.15445 0.15590 0.15763 0.15870 Eigenvalues --- 0.15903 0.15938 0.15973 0.15991 0.15993 Eigenvalues --- 0.15994 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16007 0.16008 0.16009 0.16019 Eigenvalues --- 0.16022 0.16026 0.16033 0.16036 0.16039 Eigenvalues --- 0.16050 0.16065 0.16071 0.16094 0.16113 Eigenvalues --- 0.16145 0.16200 0.16259 0.16396 0.16497 Eigenvalues --- 0.16627 0.16726 0.16865 0.17095 0.17279 Eigenvalues --- 0.17668 0.17967 0.17981 0.18168 0.18314 Eigenvalues --- 0.18474 0.18633 0.18900 0.18982 0.19514 Eigenvalues --- 0.19840 0.20878 0.22057 0.22121 0.22152 Eigenvalues --- 0.22163 0.22939 0.23407 0.23487 0.23542 Eigenvalues --- 0.23660 0.24534 0.24715 0.24853 0.24863 Eigenvalues --- 0.24964 0.25053 0.25676 0.26267 0.26533 Eigenvalues --- 0.27824 0.28083 0.28095 0.28132 0.28276 Eigenvalues --- 0.28304 0.28336 0.28361 0.28382 0.28396 Eigenvalues --- 0.28408 0.28465 0.28548 0.28599 0.28610 Eigenvalues --- 0.28737 0.28908 0.29203 0.29377 0.29602 Eigenvalues --- 0.29738 0.29908 0.30284 0.30790 0.31031 Eigenvalues --- 0.31580 0.32781 0.33627 0.33709 0.33765 Eigenvalues --- 0.33776 0.33784 0.33790 0.33793 0.33796 Eigenvalues --- 0.33802 0.33810 0.33812 0.33816 0.33823 Eigenvalues --- 0.33827 0.33838 0.33840 0.33853 0.33864 Eigenvalues --- 0.33870 0.33878 0.33884 0.33888 0.33893 Eigenvalues --- 0.33895 0.33900 0.33908 0.33914 0.33919 Eigenvalues --- 0.33926 0.33933 0.33939 0.33952 0.33957 Eigenvalues --- 0.33992 0.34010 0.34028 0.34036 0.34046 Eigenvalues --- 0.34047 0.34065 0.34088 0.34122 0.34170 Eigenvalues --- 0.34198 0.34249 0.34291 0.34342 0.34385 Eigenvalues --- 0.34410 0.34520 0.34549 0.34619 0.34880 Eigenvalues --- 0.34898 0.34912 0.34918 0.34919 0.34927 Eigenvalues --- 0.34937 0.34956 0.34996 0.35015 0.35072 Eigenvalues --- 0.35093 0.35134 0.35187 0.35367 0.35569 Eigenvalues --- 0.36760 0.38019 0.38781 0.39251 0.39721 Eigenvalues --- 0.40566 0.41579 0.42664 0.42818 0.43197 Eigenvalues --- 0.43354 0.44986 0.45124 0.45184 0.45267 Eigenvalues --- 0.45422 0.45550 0.45585 0.45656 0.46196 Eigenvalues --- 0.46609 0.46655 0.46994 0.47961 0.55806 Eigenvalues --- 0.64558 0.64597 0.74913 0.86820 1.25466 Eigenvalues --- 2.36473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-4.03025768D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.34D-05 SmlDif= 1.00D-05 RMS Error= 0.1390042411D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.99345 0.05256 0.00554 -0.06756 0.01602 Iteration 1 RMS(Cart)= 0.01229316 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ITry= 1 IFail=0 DXMaxC= 5.30D-02 DCOld= 1.00D+10 DXMaxT= 1.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78473 0.00002 -0.00019 -0.00177 -0.00196 4.78278 R2 3.78558 0.00006 0.00002 -0.00037 -0.00035 3.78523 R3 3.79474 0.00021 -0.00009 0.00145 0.00135 3.79609 R4 4.72052 0.00003 -0.00031 -0.00030 -0.00061 4.71991 R5 3.79729 -0.00001 0.00001 -0.00083 -0.00083 3.79646 R6 3.79642 0.00016 -0.00005 0.00160 0.00156 3.79797 R7 2.67848 0.00006 -0.00001 0.00014 0.00013 2.67861 R8 2.68267 0.00008 0.00002 -0.00002 0.00000 2.68267 R9 2.65105 -0.00011 0.00003 -0.00001 0.00002 2.65107 R10 2.88386 -0.00003 0.00001 0.00000 0.00001 2.88387 R11 2.05670 0.00002 -0.00001 -0.00001 -0.00002 2.05668 R12 2.63196 0.00006 -0.00002 0.00009 0.00007 2.63203 R13 2.05778 -0.00001 0.00000 -0.00002 -0.00002 2.05776 R14 2.63062 -0.00007 0.00001 -0.00006 -0.00006 2.63056 R15 2.05723 0.00004 0.00000 0.00006 0.00006 2.05730 R16 2.64935 0.00000 -0.00002 -0.00009 -0.00010 2.64924 R17 2.88740 -0.00002 -0.00002 0.00011 0.00009 2.88749 R18 2.07133 0.00004 0.00000 0.00008 0.00007 2.07141 R19 2.91424 -0.00008 0.00003 -0.00011 -0.00008 2.91417 R20 2.91285 0.00008 -0.00003 0.00005 0.00002 2.91287 R21 2.07484 0.00004 -0.00001 0.00006 0.00005 2.07488 R22 2.07556 -0.00001 0.00000 -0.00007 -0.00007 2.07550 R23 2.07390 0.00000 0.00000 -0.00001 -0.00001 2.07388 R24 2.07329 -0.00011 0.00002 -0.00013 -0.00011 2.07318 R25 2.07596 -0.00001 0.00000 -0.00003 -0.00003 2.07593 R26 2.07658 -0.00001 0.00000 -0.00001 -0.00001 2.07657 R27 2.06685 -0.00004 -0.00002 0.00014 0.00012 2.06697 R28 2.90846 -0.00003 -0.00001 -0.00003 -0.00004 2.90842 R29 2.91483 0.00007 -0.00001 0.00036 0.00035 2.91518 R30 2.07652 -0.00002 0.00000 -0.00010 -0.00010 2.07642 R31 2.07551 0.00000 0.00001 0.00005 0.00006 2.07557 R32 2.06867 0.00001 -0.00002 -0.00011 -0.00013 2.06854 R33 2.07432 0.00001 0.00000 0.00001 0.00001 2.07432 R34 2.07663 -0.00002 0.00000 -0.00006 -0.00006 2.07657 R35 2.07523 0.00000 0.00000 -0.00003 -0.00003 2.07520 R36 2.68174 0.00009 0.00001 0.00035 0.00036 2.68210 R37 2.68110 0.00012 -0.00003 0.00025 0.00022 2.68132 R38 2.65019 -0.00005 0.00002 -0.00014 -0.00012 2.65007 R39 2.88283 -0.00010 0.00000 -0.00035 -0.00035 2.88249 R40 2.05748 0.00003 -0.00001 0.00003 0.00002 2.05750 R41 2.63263 0.00001 -0.00001 0.00003 0.00002 2.63265 R42 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 R43 2.63081 0.00000 -0.00004 -0.00018 -0.00021 2.63060 R44 2.05681 0.00003 0.00000 0.00005 0.00005 2.05686 R45 2.64849 -0.00002 0.00000 -0.00005 -0.00005 2.64844 R46 2.88985 0.00006 0.00001 0.00004 0.00005 2.88990 R47 2.05914 -0.00003 -0.00004 -0.00002 -0.00006 2.05908 R48 2.91025 -0.00009 0.00002 -0.00019 -0.00017 2.91008 R49 2.91279 0.00000 0.00002 0.00016 0.00017 2.91296 R50 2.07620 0.00006 -0.00001 0.00010 0.00009 2.07629 R51 2.07522 0.00003 -0.00001 0.00007 0.00006 2.07528 R52 2.06848 -0.00009 0.00003 0.00000 0.00004 2.06852 R53 2.07257 0.00005 -0.00002 0.00008 0.00006 2.07263 R54 2.07693 -0.00001 0.00001 -0.00002 -0.00001 2.07692 R55 2.07582 -0.00004 0.00001 -0.00013 -0.00013 2.07569 R56 2.07553 -0.00005 0.00001 -0.00017 -0.00016 2.07538 R57 2.91281 -0.00001 -0.00001 0.00004 0.00002 2.91284 R58 2.91325 0.00001 0.00002 0.00026 0.00028 2.91352 R59 2.07543 0.00003 -0.00001 -0.00002 -0.00003 2.07540 R60 2.07545 0.00001 0.00000 0.00001 0.00001 2.07546 R61 2.07076 -0.00003 -0.00001 0.00006 0.00005 2.07081 R62 2.07328 -0.00006 0.00001 0.00004 0.00005 2.07333 R63 2.07644 0.00001 0.00000 0.00003 0.00003 2.07647 R64 2.07627 -0.00001 0.00000 -0.00008 -0.00008 2.07620 R65 2.67789 0.00009 -0.00002 -0.00003 -0.00005 2.67784 R66 2.68545 0.00008 0.00000 0.00011 0.00011 2.68555 R67 2.65191 -0.00002 0.00000 -0.00009 -0.00009 2.65182 R68 2.88398 -0.00001 0.00005 0.00029 0.00034 2.88433 R69 2.05648 0.00001 -0.00001 -0.00003 -0.00003 2.05644 R70 2.62959 -0.00002 0.00001 0.00006 0.00007 2.62966 R71 2.05780 0.00001 0.00000 0.00000 0.00000 2.05779 R72 2.63063 0.00000 0.00000 0.00010 0.00010 2.63072 R73 2.05716 0.00001 0.00000 0.00005 0.00005 2.05721 R74 2.64908 0.00000 0.00000 0.00001 0.00001 2.64909 R75 2.88907 0.00003 0.00001 0.00024 0.00025 2.88932 R76 2.07054 -0.00002 0.00003 0.00005 0.00008 2.07061 R77 2.91497 -0.00008 0.00002 -0.00029 -0.00027 2.91470 R78 2.91255 0.00000 0.00000 0.00003 0.00003 2.91257 R79 2.07564 0.00001 -0.00001 -0.00007 -0.00009 2.07555 R80 2.07156 -0.00001 -0.00001 0.00001 0.00000 2.07157 R81 2.07086 0.00000 0.00000 0.00003 0.00003 2.07089 R82 2.07227 -0.00001 0.00000 -0.00003 -0.00003 2.07224 R83 2.07255 0.00004 -0.00001 0.00010 0.00009 2.07265 R84 2.07587 0.00002 0.00000 0.00007 0.00008 2.07594 R85 2.06632 0.00002 -0.00002 0.00003 0.00001 2.06634 R86 2.90863 -0.00002 -0.00001 -0.00017 -0.00018 2.90845 R87 2.91733 -0.00004 0.00002 -0.00003 -0.00001 2.91732 R88 2.67216 0.00006 -0.00001 0.00035 0.00035 2.67251 R89 2.68277 0.00002 -0.00001 0.00035 0.00035 2.68312 R90 2.65381 -0.00004 0.00001 -0.00006 -0.00005 2.65376 R91 2.88027 -0.00002 -0.00002 -0.00001 -0.00003 2.88023 R92 2.05754 -0.00001 0.00000 -0.00004 -0.00004 2.05750 R93 2.62731 0.00003 -0.00002 0.00004 0.00002 2.62734 R94 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 R95 2.63622 -0.00006 0.00000 -0.00005 -0.00005 2.63617 R96 2.05436 0.00000 0.00000 -0.00001 -0.00001 2.05435 R97 2.64664 0.00005 0.00000 0.00002 0.00002 2.64666 R98 2.88593 0.00003 -0.00003 -0.00007 -0.00010 2.88582 R99 2.05942 -0.00001 -0.00001 0.00006 0.00005 2.05947 R100 2.90888 0.00003 -0.00001 0.00014 0.00013 2.90901 R101 2.91346 0.00000 0.00001 0.00013 0.00014 2.91360 R102 2.07598 -0.00002 0.00001 0.00000 0.00001 2.07599 R103 2.07549 0.00002 0.00000 0.00005 0.00004 2.07554 R104 2.07024 -0.00002 0.00001 -0.00004 -0.00003 2.07020 R105 2.07732 -0.00001 0.00001 -0.00008 -0.00008 2.07724 R106 2.07663 0.00000 0.00000 -0.00002 -0.00002 2.07661 R107 2.07533 -0.00001 0.00000 -0.00006 -0.00005 2.07527 R108 2.07911 -0.00003 0.00001 -0.00007 -0.00006 2.07905 R109 2.91943 0.00001 0.00000 0.00004 0.00003 2.91946 R110 2.90647 -0.00006 0.00002 -0.00010 -0.00007 2.90639 R111 2.07707 -0.00002 0.00001 0.00001 0.00002 2.07709 R112 2.07644 0.00002 0.00000 0.00008 0.00008 2.07652 R113 2.07524 -0.00001 0.00001 0.00000 0.00001 2.07525 R114 2.07458 0.00000 0.00001 0.00014 0.00015 2.07473 R115 2.07440 0.00002 -0.00001 0.00003 0.00002 2.07441 R116 2.07589 -0.00001 0.00000 -0.00008 -0.00008 2.07580 R117 2.07563 -0.00001 0.00001 0.00004 0.00005 2.07568 R118 2.06902 -0.00001 0.00001 -0.00005 -0.00004 2.06897 R119 2.07620 0.00000 0.00000 0.00004 0.00004 2.07624 R120 2.07477 -0.00001 0.00000 0.00000 0.00000 2.07477 R121 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R122 2.07511 0.00001 0.00000 0.00000 0.00000 2.07511 A1 2.01796 -0.00021 0.00015 0.00063 0.00078 2.01873 A2 1.60918 0.00008 0.00010 -0.00010 0.00000 1.60918 A3 1.75445 0.00045 0.00007 0.00146 0.00153 1.75599 A4 2.05145 -0.00003 -0.00009 -0.00227 -0.00237 2.04908 A5 1.67336 -0.00001 0.00002 -0.00309 -0.00307 1.67029 A6 1.72342 -0.00006 0.00006 0.00034 0.00040 1.72383 A7 1.64584 0.00052 0.00001 0.00168 0.00169 1.64753 A8 2.14505 -0.00004 -0.00009 0.00010 0.00001 2.14507 A9 2.04435 0.00010 0.00011 -0.00022 -0.00011 2.04424 A10 2.09300 -0.00007 -0.00002 0.00006 0.00004 2.09303 A11 2.07232 0.00003 0.00000 -0.00012 -0.00012 2.07220 A12 2.15915 0.00003 -0.00004 0.00024 0.00020 2.15936 A13 2.05170 -0.00006 0.00003 -0.00011 -0.00008 2.05162 A14 2.07645 -0.00003 0.00003 -0.00006 -0.00003 2.07642 A15 2.11995 0.00001 0.00000 0.00008 0.00008 2.12003 A16 2.08672 0.00002 -0.00002 -0.00002 -0.00004 2.08668 A17 2.09970 0.00000 0.00001 0.00001 0.00002 2.09972 A18 2.08214 0.00000 -0.00001 0.00003 0.00001 2.08215 A19 2.10098 0.00000 0.00000 -0.00005 -0.00005 2.10093 A20 2.09112 0.00004 -0.00001 0.00014 0.00013 2.09125 A21 2.11791 0.00001 0.00002 -0.00006 -0.00004 2.11787 A22 2.07414 -0.00005 -0.00001 -0.00008 -0.00009 2.07405 A23 2.07489 0.00002 -0.00001 0.00008 0.00007 2.07497 A24 2.16193 0.00033 0.00007 0.00057 0.00063 2.16256 A25 2.04522 -0.00035 -0.00006 -0.00062 -0.00068 2.04454 A26 1.89788 -0.00003 0.00000 0.00026 0.00026 1.89814 A27 1.95880 0.00000 0.00006 0.00039 0.00045 1.95925 A28 1.94463 0.00008 -0.00004 -0.00041 -0.00046 1.94417 A29 1.84821 0.00003 -0.00006 -0.00020 -0.00025 1.84796 A30 1.87729 0.00004 -0.00005 0.00054 0.00049 1.87777 A31 1.93232 -0.00013 0.00009 -0.00053 -0.00045 1.93187 A32 1.94714 0.00000 0.00002 0.00031 0.00034 1.94748 A33 1.91291 -0.00004 0.00001 -0.00048 -0.00047 1.91244 A34 1.93503 0.00003 -0.00002 0.00011 0.00009 1.93512 A35 1.88292 0.00001 -0.00001 -0.00009 -0.00010 1.88282 A36 1.88783 0.00000 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1.17275 D304 -0.92727 0.00001 0.00009 0.00337 0.00346 -0.92381 D305 -3.00000 0.00000 0.00011 0.00312 0.00323 -2.99678 D306 -3.08513 0.00003 0.00007 0.00317 0.00324 -3.08188 D307 1.10137 0.00002 0.00011 0.00327 0.00338 1.10475 D308 -0.97136 0.00001 0.00012 0.00302 0.00314 -0.96822 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.053049 0.001800 NO RMS Displacement 0.012305 0.001200 NO Predicted change in Energy=-6.297199D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 11:02:43 2017, MaxMem= 2147483648 cpu: 8.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.09D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.890974 -0.447304 0.731061 2 33 0 -1.769652 -0.023839 0.547523 3 32 0 0.072243 -0.655630 -1.016639 4 6 0 3.634656 -1.322396 0.277149 5 6 0 3.727836 -2.471408 -0.547639 6 6 0 4.999594 -2.961876 -0.879542 7 1 0 5.076443 -3.823181 -1.540415 8 6 0 6.158612 -2.380184 -0.371376 9 1 0 7.136370 -2.773965 -0.644643 10 6 0 6.052504 -1.313573 0.516791 11 1 0 6.950772 -0.885255 0.958232 12 6 0 4.805509 -0.776047 0.865280 13 6 0 2.517172 -3.212829 -1.107557 14 1 0 1.615588 -2.847680 -0.602249 15 6 0 2.576552 -4.727221 -0.822606 16 1 0 3.405317 -5.207054 -1.359700 17 1 0 1.642012 -5.200635 -1.152442 18 1 0 2.707503 -4.918445 0.250094 19 6 0 2.344676 -2.948975 -2.616404 20 1 0 2.232339 -1.877740 -2.824790 21 1 0 1.453284 -3.467117 -2.995518 22 1 0 3.221549 -3.313614 -3.169263 23 6 0 4.793450 0.332047 1.917302 24 1 0 3.757209 0.628790 2.103137 25 6 0 5.549434 1.592273 1.460082 26 1 0 6.607723 1.363985 1.272308 27 1 0 5.500700 2.362647 2.241431 28 1 0 5.111471 2.000881 0.543876 29 6 0 5.346543 -0.190090 3.259396 30 1 0 4.784522 -1.069974 3.598290 31 1 0 5.271972 0.593142 4.026538 32 1 0 6.402862 -0.474739 3.164017 33 6 0 2.283202 1.452161 0.208100 34 6 0 2.938223 1.805344 -1.000472 35 6 0 3.245837 3.154385 -1.228660 36 1 0 3.759096 3.426353 -2.149554 37 6 0 2.912713 4.144323 -0.306769 38 1 0 3.176610 5.183555 -0.496625 39 6 0 2.211053 3.796579 0.844124 40 1 0 1.911141 4.571129 1.547568 41 6 0 1.866039 2.464581 1.110457 42 6 0 3.303892 0.811459 -2.098268 43 1 0 3.003721 -0.185685 -1.777537 44 6 0 4.820315 0.764808 -2.362323 45 1 0 5.185544 1.736421 -2.722563 46 1 0 5.040866 0.011310 -3.130192 47 1 0 5.367538 0.498789 -1.452401 48 6 0 2.529618 1.111631 -3.396935 49 1 0 1.448761 1.040816 -3.224663 50 1 0 2.806147 0.385083 -4.173843 51 1 0 2.758374 2.118174 -3.772497 52 6 0 1.050559 2.182403 2.373009 53 1 0 0.748432 1.126561 2.365637 54 6 0 -0.248329 3.011382 2.413204 55 1 0 -0.032148 4.086400 2.474536 56 1 0 -0.840576 2.733851 3.295504 57 1 0 -0.858798 2.835100 1.520404 58 6 0 1.890894 2.413544 3.644805 59 1 0 2.782494 1.774229 3.653628 60 1 0 1.296159 2.191797 4.541759 61 1 0 2.221341 3.459814 3.701476 62 6 0 -2.985934 1.473642 -0.013093 63 6 0 -2.603910 2.499258 -0.913211 64 6 0 -3.576029 3.415611 -1.342730 65 1 0 -3.291935 4.182641 -2.060493 66 6 0 -4.882911 3.368326 -0.867072 67 1 0 -5.623693 4.083701 -1.220999 68 6 0 -5.223439 2.418186 0.091712 69 1 0 -6.229154 2.406906 0.508271 70 6 0 -4.292350 1.473941 0.546278 71 6 0 -1.188714 2.685210 -1.453856 72 1 0 -0.507781 2.018854 -0.912651 73 6 0 -0.667794 4.118405 -1.222392 74 1 0 -1.226512 4.847947 -1.824005 75 1 0 0.389484 4.170989 -1.507191 76 1 0 -0.753835 4.403186 -0.167680 77 6 0 -1.108257 2.329903 -2.951450 78 1 0 -1.310401 1.266025 -3.124049 79 1 0 -0.107736 2.556353 -3.339576 80 1 0 -1.842062 2.916897 -3.520453 81 6 0 -4.745307 0.547689 1.675267 82 1 0 -3.918219 -0.113300 1.948531 83 6 0 -2.962148 -1.575196 0.088672 84 6 0 -3.571714 -1.693369 -1.181963 85 6 0 -4.446054 -2.767942 -1.411977 86 1 0 -4.926984 -2.855772 -2.384828 87 6 0 -4.699603 -3.717174 -0.428268 88 1 0 -5.385411 -4.540464 -0.623089 89 6 0 -4.062307 -3.615663 0.808494 90 1 0 -4.254003 -4.371063 1.566415 91 6 0 -3.189737 -2.556685 1.089093 92 6 0 -3.303270 -0.750782 -2.349230 93 1 0 -2.610313 0.022086 -2.017259 94 6 0 -4.576709 -0.028545 -2.825075 95 1 0 -5.330939 -0.748518 -3.170935 96 1 0 -4.336222 0.642680 -3.660506 97 1 0 -5.007051 0.569352 -2.014238 98 6 0 -2.614183 -1.500111 -3.507179 99 1 0 -1.683884 -1.973576 -3.162679 100 1 0 -2.370593 -0.798536 -4.317136 101 1 0 -3.266120 -2.284033 -3.915171 102 6 0 -2.460511 -2.512012 2.430101 103 1 0 -2.341716 -1.454870 2.710732 104 6 0 -1.042412 -3.103847 2.270472 105 1 0 -1.109042 -4.166696 1.998378 106 1 0 -0.479510 -3.016622 3.210151 107 1 0 -0.482910 -2.584031 1.481334 108 6 0 -3.203168 -3.197835 3.589213 109 1 0 -4.234035 -2.830400 3.676917 110 1 0 -2.677385 -2.994978 4.531241 111 1 0 -3.235845 -4.287990 3.458347 112 6 0 -5.928448 -0.345506 1.261542 113 1 0 -6.213016 -1.003296 2.093899 114 1 0 -5.665730 -0.969591 0.401194 115 1 0 -6.801703 0.267304 0.998807 116 6 0 -5.080927 1.365605 2.940824 117 1 0 -4.224060 1.979093 3.248788 118 1 0 -5.344586 0.688538 3.765213 119 1 0 -5.933145 2.034739 2.762462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761849 0.0416659 0.0370646 Leave Link 202 at Sat Oct 7 11:02:44 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11002.5104406717 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3344308192 Hartrees. Nuclear repulsion after empirical dispersion term = 11002.1760098525 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 11:02:44 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8360603402 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1510 1521 1529 1535 1543 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 11:10:06 2017, MaxMem= 2147483648 cpu: 3538.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 11:10:07 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000308 0.000254 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26424549701 Leave Link 401 at Sat Oct 7 11:10:49 2017, MaxMem= 2147483648 cpu: 336.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22364149319 DIIS: error= 2.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22364149319 IErMin= 1 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=2.97D-03 OVMax= 4.51D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.71D-05 CP: 1.00D+00 E= -8421.22404761815 Delta-E= -0.000406124960 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22404761815 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.04D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.970D+00 Coeff: 0.305D-01 0.970D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=1.82D-03 DE=-4.06D-04 OVMax= 7.83D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.35D-06 CP: 1.00D+00 9.64D-01 E= -8421.22398726970 Delta-E= 0.000060348444 Rises=F Damp=F DIIS: error= 9.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22404761815 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.735D+00 0.265D+00 Coeff: -0.141D-03 0.735D+00 0.265D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.95D-03 DE= 6.03D-05 OVMax= 8.95D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 1.00D+00 2.76D-01 E= -8421.22405324589 Delta-E= -0.000065976183 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22405324589 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.509D+00 0.205D+00 0.288D+00 Coeff: -0.178D-02 0.509D+00 0.205D+00 0.288D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=7.40D-04 DE=-6.60D-05 OVMax= 3.79D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22601116253 Delta-E= -0.001957916640 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22601116253 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=7.40D-04 DE=-1.96D-03 OVMax= 6.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -8421.22600422506 Delta-E= 0.000006937466 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22601116253 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 8.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-05 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D+00 0.480D+00 Coeff: 0.520D+00 0.480D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.95D-06 MaxDP=3.02D-03 DE= 6.94D-06 OVMax= 1.59D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.81D-06 CP: 1.00D+00 9.25D-01 E= -8421.22597347514 Delta-E= 0.000030749921 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22601116253 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.72D-05 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: 0.321D-01 0.604D+00 0.364D+00 Coeff-En: 0.000D+00 0.650D+00 0.350D+00 Coeff: 0.152D-01 0.629D+00 0.356D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=1.95D-03 DE= 3.07D-05 OVMax= 1.00D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 9.94D-01 4.11D-01 E= -8421.22602017968 Delta-E= -0.000046704543 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22602017968 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.456D+00 0.257D+00 0.291D+00 Coeff: -0.418D-02 0.456D+00 0.257D+00 0.291D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.97D-04 DE=-4.67D-05 OVMax= 5.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 1.00D+00 4.01D-01 4.91D-01 E= -8421.22602224277 Delta-E= -0.000002063087 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22602224277 IErMin= 5 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 7.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.214D+00 0.114D+00 0.188D+00 0.489D+00 Coeff: -0.516D-02 0.214D+00 0.114D+00 0.188D+00 0.489D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.73D-05 DE=-2.06D-06 OVMax= 1.76D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.00D+00 3.94D-01 5.22D-01 9.03D-01 E= -8421.22602229651 Delta-E= -0.000000053744 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22602229651 IErMin= 6 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.618D-01 0.296D-01 0.808D-01 0.359D+00 0.472D+00 Coeff: -0.278D-02 0.618D-01 0.296D-01 0.808D-01 0.359D+00 0.472D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=2.75D-05 DE=-5.37D-08 OVMax= 4.21D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 1.00D+00 3.94D-01 5.39D-01 9.32D-01 CP: 9.20D-01 E= -8421.22602230924 Delta-E= -0.000000012729 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22602230924 IErMin= 7 ErrMin= 9.43D-07 ErrMax= 9.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-09 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-03 0.491D-02 0.138D-03 0.231D-01 0.163D+00 0.330D+00 Coeff-Com: 0.481D+00 Coeff: -0.990D-03 0.491D-02 0.138D-03 0.231D-01 0.163D+00 0.330D+00 Coeff: 0.481D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=1.27D-05 DE=-1.27D-08 OVMax= 3.02D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 1.00D+00 3.95D-01 5.46D-01 9.52D-01 CP: 9.50D-01 8.60D-01 E= -8421.22602231136 Delta-E= -0.000000002117 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22602231136 IErMin= 8 ErrMin= 5.24D-07 ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.631D-02-0.474D-02 0.373D-02 0.576D-01 0.159D+00 Coeff-Com: 0.358D+00 0.432D+00 Coeff: -0.275D-03-0.631D-02-0.474D-02 0.373D-02 0.576D-01 0.159D+00 Coeff: 0.358D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=6.34D-06 DE=-2.12D-09 OVMax= 8.45D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.00D+00 3.95D-01 5.47D-01 9.65D-01 CP: 9.65D-01 8.96D-01 7.78D-01 E= -8421.22602231182 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22602231182 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-06-0.583D-02-0.372D-02-0.197D-02 0.909D-02 0.500D-01 Coeff-Com: 0.167D+00 0.307D+00 0.478D+00 Coeff: 0.828D-06-0.583D-02-0.372D-02-0.197D-02 0.909D-02 0.500D-01 Coeff: 0.167D+00 0.307D+00 0.478D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=2.22D-06 DE=-4.58D-10 OVMax= 3.28D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 1.00D+00 3.95D-01 5.49D-01 9.67D-01 CP: 9.75D-01 9.07D-01 8.23D-01 8.24D-01 E= -8421.22602231192 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22602231192 IErMin=10 ErrMin= 7.47D-08 ErrMax= 7.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-04-0.269D-02-0.160D-02-0.230D-02-0.752D-02-0.233D-02 Coeff-Com: 0.373D-01 0.118D+00 0.352D+00 0.509D+00 Coeff: 0.632D-04-0.269D-02-0.160D-02-0.230D-02-0.752D-02-0.233D-02 Coeff: 0.373D-01 0.118D+00 0.352D+00 0.509D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=1.03D-06 DE=-1.02D-10 OVMax= 2.14D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.93D-09 CP: 1.00D+00 1.00D+00 3.95D-01 5.49D-01 9.69D-01 CP: 9.79D-01 9.18D-01 8.48D-01 9.27D-01 8.40D-01 E= -8421.22602231075 Delta-E= 0.000000001171 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22602231192 IErMin=11 ErrMin= 3.33D-08 ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-04-0.871D-03-0.506D-03-0.124D-02-0.688D-02-0.106D-01 Coeff-Com: -0.418D-02 0.272D-01 0.161D+00 0.361D+00 0.476D+00 Coeff: 0.474D-04-0.871D-03-0.506D-03-0.124D-02-0.688D-02-0.106D-01 Coeff: -0.418D-02 0.272D-01 0.161D+00 0.361D+00 0.476D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=2.56D-07 DE= 1.17D-09 OVMax= 6.34D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 1.39D-09 CP: 1.00D+00 1.00D+00 3.95D-01 5.50D-01 9.69D-01 CP: 9.81D-01 9.24D-01 8.60D-01 9.50D-01 8.96D-01 CP: 8.68D-01 E= -8421.22602231121 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.22602231192 IErMin=12 ErrMin= 1.21D-08 ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.256D-04-0.311D-04-0.327D-03-0.306D-02-0.648D-02 Coeff-Com: -0.101D-01-0.547D-02 0.344D-01 0.139D+00 0.314D+00 0.538D+00 Coeff: 0.183D-04-0.256D-04-0.311D-04-0.327D-03-0.306D-02-0.648D-02 Coeff: -0.101D-01-0.547D-02 0.344D-01 0.139D+00 0.314D+00 0.538D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.06D-10 MaxDP=1.76D-07 DE=-4.58D-10 OVMax= 3.82D-07 SCF Done: E(UB97D) = -8421.22602231 A.U. after 16 cycles NFock= 16 Conv=0.91D-09 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784103325D+03 PE=-4.201151606560D+04 EE= 1.418432993011D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 11:28:15 2017, MaxMem= 2147483648 cpu: 8346.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 11:28:20 2017, MaxMem= 2147483648 cpu: 32.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 11:28:20 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 11:30:17 2017, MaxMem= 2147483648 cpu: 932.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 7.56621723D-02 1.28720228D-01-4.66771569D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000026792 -0.000082453 -0.000106221 2 33 0.000018043 0.000042555 0.000010096 3 32 -0.000214943 0.000113057 -0.000050937 4 6 0.000013833 0.000086067 0.000026104 5 6 -0.000140808 0.000056877 -0.000052019 6 6 0.000119497 -0.000034256 0.000000454 7 1 0.000000204 0.000015274 0.000017533 8 6 -0.000027425 -0.000094566 0.000054521 9 1 0.000001455 0.000010484 0.000000052 10 6 -0.000083178 0.000044898 -0.000047313 11 1 0.000005016 -0.000023583 0.000017299 12 6 0.000161539 -0.000065791 -0.000048757 13 6 -0.000039739 0.000014317 0.000083645 14 1 0.000016959 -0.000063449 0.000044973 15 6 0.000012570 -0.000053574 -0.000002379 16 1 0.000000632 0.000018884 -0.000014026 17 1 0.000002443 0.000000091 -0.000008165 18 1 -0.000000460 0.000017530 0.000003394 19 6 0.000061450 -0.000061175 -0.000038829 20 1 -0.000002114 0.000039305 -0.000033980 21 1 0.000001725 -0.000003347 -0.000013448 22 1 -0.000015607 0.000010360 0.000036516 23 6 -0.000088055 0.000032469 0.000179325 24 1 -0.000039989 -0.000001518 0.000023586 25 6 0.000070633 -0.000011077 0.000023304 26 1 -0.000013770 0.000053721 -0.000005061 27 1 0.000026675 0.000003896 -0.000029947 28 1 -0.000023234 -0.000037835 -0.000056083 29 6 -0.000035687 0.000009527 -0.000056335 30 1 0.000013116 -0.000005650 -0.000005178 31 1 0.000001812 -0.000010989 -0.000006561 32 1 -0.000003341 -0.000005451 0.000034396 33 6 -0.000012904 -0.000105735 0.000000238 34 6 -0.000054828 0.000005662 0.000173999 35 6 0.000015207 0.000011896 -0.000025533 36 1 0.000013337 0.000021831 -0.000044059 37 6 -0.000084413 -0.000037340 0.000008626 38 1 0.000036851 0.000003754 -0.000021138 39 6 0.000023944 -0.000040314 0.000002144 40 1 -0.000024547 0.000016593 0.000036169 41 6 -0.000004002 0.000108561 -0.000078408 42 6 0.000157741 -0.000069049 -0.000012619 43 1 0.000039649 0.000060685 -0.000069585 44 6 -0.000032089 0.000047050 -0.000013940 45 1 0.000026346 -0.000034604 0.000030862 46 1 -0.000034129 0.000021486 -0.000002801 47 1 0.000050872 0.000011559 -0.000037396 48 6 -0.000106338 0.000058472 0.000007005 49 1 0.000037120 -0.000001136 0.000015090 50 1 0.000002122 -0.000026645 0.000003321 51 1 -0.000008995 -0.000000750 -0.000009079 52 6 -0.000071092 -0.000024592 -0.000010238 53 1 -0.000007859 -0.000043854 0.000034837 54 6 0.000012294 0.000056663 0.000020787 55 1 -0.000010649 -0.000039285 0.000003259 56 1 0.000012136 0.000016143 -0.000007924 57 1 0.000003308 0.000041335 0.000037554 58 6 -0.000006619 0.000049816 0.000024206 59 1 0.000050072 -0.000024596 -0.000005938 60 1 0.000001375 -0.000007762 -0.000001976 61 1 0.000007595 -0.000017681 -0.000022492 62 6 -0.000038170 0.000049630 0.000080371 63 6 -0.000070988 0.000022130 -0.000015306 64 6 -0.000016408 0.000000710 -0.000018278 65 1 -0.000030711 -0.000031888 -0.000016263 66 6 -0.000007913 0.000007677 -0.000002010 67 1 0.000003811 -0.000009635 0.000005692 68 6 -0.000017189 -0.000053095 0.000008938 69 1 -0.000003401 -0.000003489 -0.000003175 70 6 0.000036772 0.000033257 0.000032946 71 6 0.000020019 -0.000052818 -0.000071262 72 1 0.000038515 -0.000010715 -0.000082918 73 6 0.000073010 0.000028343 -0.000031650 74 1 0.000075446 0.000003037 -0.000012410 75 1 -0.000005220 0.000008097 0.000031812 76 1 0.000032994 -0.000031438 -0.000018523 77 6 0.000055170 -0.000026658 0.000088864 78 1 0.000021771 0.000075790 0.000041883 79 1 -0.000031723 -0.000009681 0.000014569 80 1 -0.000010152 0.000015472 -0.000024658 81 6 -0.000017620 -0.000063281 -0.000005322 82 1 -0.000003363 -0.000000750 0.000041614 83 6 0.000144722 0.000059711 0.000116014 84 6 0.000022657 0.000000694 0.000069327 85 6 -0.000050410 -0.000066482 0.000025525 86 1 -0.000003686 0.000003424 -0.000013159 87 6 0.000033670 0.000054320 0.000064677 88 1 -0.000014881 -0.000003714 -0.000007871 89 6 -0.000019361 0.000057203 -0.000074919 90 1 0.000005878 -0.000003416 0.000031899 91 6 0.000020195 -0.000170031 -0.000165221 92 6 -0.000069886 0.000028003 -0.000055949 93 1 -0.000033448 -0.000065007 -0.000010290 94 6 0.000043889 0.000006291 0.000008288 95 1 -0.000019530 0.000013235 0.000018694 96 1 -0.000010031 -0.000003255 -0.000014100 97 1 -0.000002231 0.000026237 -0.000067018 98 6 0.000016193 -0.000009956 0.000005548 99 1 -0.000004711 -0.000003872 0.000015483 100 1 0.000016912 0.000002435 0.000001977 101 1 -0.000018964 -0.000008831 -0.000022315 102 6 0.000006285 0.000060083 0.000054010 103 1 -0.000022967 0.000013671 -0.000021183 104 6 -0.000046586 0.000022799 0.000006928 105 1 0.000015271 -0.000025557 0.000018157 106 1 -0.000023379 0.000012142 -0.000001871 107 1 0.000062993 -0.000015248 -0.000004459 108 6 0.000038601 -0.000091764 0.000000287 109 1 -0.000044595 0.000011721 -0.000015378 110 1 0.000002985 0.000015285 0.000019663 111 1 0.000010765 0.000019855 -0.000008521 112 6 0.000028124 0.000016231 -0.000001095 113 1 -0.000009010 -0.000014023 -0.000014970 114 1 -0.000011433 0.000021621 0.000000653 115 1 -0.000018560 0.000010351 -0.000006045 116 6 -0.000019254 0.000003112 -0.000015804 117 1 0.000003313 -0.000000052 0.000003116 118 1 0.000006353 -0.000002986 0.000004337 119 1 0.000001919 0.000002311 -0.000004258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214943 RMS 0.000045379 Leave Link 716 at Sat Oct 7 11:30:17 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428509 RMS 0.000066893 Search for a local minimum. Step number 41 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66893D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.93D-06 DEPred=-6.30D-06 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 3.0138D-01 1.2567D-01 Trust test= 6.24D-01 RLast= 4.19D-02 DXMaxT set to 1.79D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 ITU= 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00081 0.00222 0.00223 0.00227 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00233 0.00236 Eigenvalues --- 0.00237 0.00239 0.00242 0.00243 0.00251 Eigenvalues --- 0.00271 0.00285 0.00426 0.00490 0.00528 Eigenvalues --- 0.00670 0.00717 0.00798 0.00882 0.01115 Eigenvalues --- 0.01172 0.01210 0.01234 0.01282 0.01321 Eigenvalues --- 0.01373 0.01424 0.01537 0.01715 0.01772 Eigenvalues --- 0.01868 0.01931 0.02003 0.02074 0.02099 Eigenvalues --- 0.02113 0.02116 0.02121 0.02130 0.02134 Eigenvalues --- 0.02148 0.02151 0.02161 0.02163 0.02167 Eigenvalues --- 0.02179 0.02188 0.02197 0.02201 0.02216 Eigenvalues --- 0.02381 0.02504 0.02582 0.02867 0.03230 Eigenvalues --- 0.03623 0.03674 0.03711 0.03724 0.03769 Eigenvalues --- 0.03827 0.03864 0.03931 0.04340 0.04545 Eigenvalues --- 0.04779 0.04846 0.04857 0.04884 0.04903 Eigenvalues --- 0.04975 0.04995 0.05063 0.05238 0.05343 Eigenvalues --- 0.05361 0.05370 0.05383 0.05408 0.05410 Eigenvalues --- 0.05426 0.05436 0.05443 0.05454 0.05455 Eigenvalues --- 0.05459 0.05462 0.05467 0.05471 0.05475 Eigenvalues --- 0.05486 0.05489 0.05531 0.05538 0.05545 Eigenvalues --- 0.05547 0.05553 0.05557 0.05558 0.05575 Eigenvalues --- 0.05578 0.05583 0.05584 0.05585 0.05588 Eigenvalues --- 0.05596 0.05597 0.05608 0.05652 0.05701 Eigenvalues --- 0.05716 0.05911 0.05986 0.06182 0.07630 Eigenvalues --- 0.07854 0.08208 0.08784 0.11170 0.11834 Eigenvalues --- 0.12210 0.13290 0.14351 0.14583 0.15094 Eigenvalues --- 0.15237 0.15355 0.15618 0.15764 0.15874 Eigenvalues --- 0.15915 0.15942 0.15974 0.15992 0.15993 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16006 0.16007 0.16008 0.16017 0.16020 Eigenvalues --- 0.16023 0.16032 0.16034 0.16040 0.16042 Eigenvalues --- 0.16052 0.16064 0.16085 0.16094 0.16128 Eigenvalues --- 0.16149 0.16209 0.16308 0.16377 0.16513 Eigenvalues --- 0.16657 0.16794 0.16888 0.17086 0.17305 Eigenvalues --- 0.17705 0.17963 0.17970 0.18280 0.18360 Eigenvalues --- 0.18469 0.18661 0.19002 0.19108 0.19699 Eigenvalues --- 0.20265 0.20674 0.22069 0.22121 0.22153 Eigenvalues --- 0.22166 0.22947 0.23430 0.23519 0.23544 Eigenvalues --- 0.23697 0.24602 0.24713 0.24859 0.24907 Eigenvalues --- 0.24956 0.25449 0.25721 0.26302 0.26613 Eigenvalues --- 0.27928 0.28080 0.28120 0.28225 0.28281 Eigenvalues --- 0.28326 0.28364 0.28378 0.28395 0.28404 Eigenvalues --- 0.28437 0.28523 0.28539 0.28598 0.28614 Eigenvalues --- 0.28776 0.28937 0.29210 0.29387 0.29645 Eigenvalues --- 0.29758 0.29915 0.30344 0.30857 0.31439 Eigenvalues --- 0.31854 0.32526 0.33590 0.33711 0.33766 Eigenvalues --- 0.33773 0.33784 0.33790 0.33793 0.33796 Eigenvalues --- 0.33804 0.33811 0.33812 0.33817 0.33820 Eigenvalues --- 0.33833 0.33834 0.33840 0.33853 0.33864 Eigenvalues --- 0.33870 0.33877 0.33883 0.33889 0.33894 Eigenvalues --- 0.33896 0.33902 0.33913 0.33919 0.33924 Eigenvalues --- 0.33926 0.33935 0.33940 0.33952 0.33958 Eigenvalues --- 0.33991 0.33996 0.34032 0.34038 0.34042 Eigenvalues --- 0.34052 0.34088 0.34098 0.34117 0.34178 Eigenvalues --- 0.34202 0.34246 0.34285 0.34339 0.34385 Eigenvalues --- 0.34417 0.34506 0.34600 0.34612 0.34885 Eigenvalues --- 0.34911 0.34916 0.34916 0.34921 0.34925 Eigenvalues --- 0.34944 0.34989 0.34996 0.35042 0.35062 Eigenvalues --- 0.35133 0.35171 0.35223 0.35358 0.35578 Eigenvalues --- 0.36892 0.38001 0.38914 0.39378 0.39745 Eigenvalues --- 0.40639 0.41742 0.42727 0.42909 0.43193 Eigenvalues --- 0.43280 0.44870 0.45131 0.45182 0.45270 Eigenvalues --- 0.45447 0.45544 0.45602 0.45731 0.46232 Eigenvalues --- 0.46623 0.46654 0.47011 0.47223 0.56661 Eigenvalues --- 0.63682 0.64848 0.75262 0.90096 1.23466 Eigenvalues --- 2.42372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.80847126D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.76D-05 SmlDif= 1.00D-05 RMS Error= 0.1322583930D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.77149 0.49596 -0.10874 -0.15482 -0.00389 Iteration 1 RMS(Cart)= 0.01063286 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 7.17D-02 DCOld= 1.00D+10 DXMaxT= 1.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78278 0.00001 -0.00020 -0.00179 -0.00199 4.78079 R2 3.78523 -0.00004 -0.00006 -0.00046 -0.00052 3.78472 R3 3.79609 -0.00009 -0.00045 0.00042 -0.00003 3.79606 R4 4.71991 0.00013 -0.00037 0.00036 0.00000 4.71991 R5 3.79646 0.00007 0.00012 -0.00020 -0.00009 3.79637 R6 3.79797 -0.00002 -0.00027 0.00090 0.00063 3.79860 R7 2.67861 -0.00009 -0.00004 0.00004 0.00000 2.67861 R8 2.68267 0.00003 -0.00003 -0.00010 -0.00013 2.68254 R9 2.65107 -0.00010 0.00007 -0.00008 -0.00001 2.65105 R10 2.88387 -0.00003 0.00002 -0.00001 0.00001 2.88388 R11 2.05668 0.00000 -0.00002 0.00000 -0.00002 2.05666 R12 2.63203 0.00007 -0.00003 0.00012 0.00009 2.63212 R13 2.05776 0.00000 0.00000 -0.00001 -0.00001 2.05776 R14 2.63056 -0.00004 0.00003 -0.00007 -0.00004 2.63052 R15 2.05730 0.00001 -0.00002 0.00005 0.00003 2.05732 R16 2.64924 0.00006 0.00001 0.00000 0.00000 2.64925 R17 2.88749 0.00003 0.00005 0.00006 0.00011 2.88760 R18 2.07141 0.00005 0.00001 0.00009 0.00010 2.07150 R19 2.91417 -0.00002 0.00008 -0.00010 -0.00003 2.91414 R20 2.91287 0.00007 -0.00007 0.00016 0.00010 2.91297 R21 2.07488 0.00001 -0.00003 0.00005 0.00002 2.07490 R22 2.07550 0.00001 0.00000 -0.00002 -0.00002 2.07548 R23 2.07388 0.00000 0.00000 0.00001 0.00001 2.07389 R24 2.07318 -0.00003 0.00005 -0.00011 -0.00006 2.07312 R25 2.07593 0.00000 0.00001 0.00000 0.00001 2.07593 R26 2.07657 -0.00001 0.00000 -0.00003 -0.00002 2.07654 R27 2.06697 -0.00003 0.00003 0.00009 0.00012 2.06710 R28 2.90842 -0.00002 0.00001 -0.00006 -0.00005 2.90837 R29 2.91518 -0.00002 -0.00004 0.00019 0.00016 2.91534 R30 2.07642 0.00002 -0.00001 -0.00004 -0.00005 2.07637 R31 2.07557 -0.00002 0.00001 0.00000 0.00001 2.07558 R32 2.06854 0.00004 -0.00004 -0.00001 -0.00005 2.06849 R33 2.07432 0.00000 0.00000 0.00001 0.00002 2.07434 R34 2.07657 0.00000 0.00000 -0.00003 -0.00003 2.07654 R35 2.07520 0.00000 0.00000 -0.00003 -0.00003 2.07518 R36 2.68210 -0.00013 -0.00007 0.00001 -0.00006 2.68204 R37 2.68132 -0.00010 -0.00015 -0.00006 -0.00021 2.68112 R38 2.65007 -0.00001 0.00003 -0.00009 -0.00006 2.65001 R39 2.88249 0.00006 -0.00001 -0.00018 -0.00018 2.88230 R40 2.05750 0.00002 -0.00002 0.00004 0.00002 2.05753 R41 2.63265 0.00005 -0.00004 0.00005 0.00001 2.63266 R42 2.05771 0.00000 0.00000 0.00001 0.00001 2.05772 R43 2.63060 0.00007 -0.00004 -0.00008 -0.00012 2.63048 R44 2.05686 0.00001 -0.00002 0.00004 0.00003 2.05689 R45 2.64844 0.00004 0.00002 0.00004 0.00006 2.64850 R46 2.88990 0.00007 0.00002 0.00006 0.00008 2.88998 R47 2.05908 0.00004 -0.00006 0.00006 0.00000 2.05908 R48 2.91008 -0.00001 0.00004 -0.00011 -0.00007 2.91001 R49 2.91296 -0.00006 0.00002 0.00004 0.00006 2.91302 R50 2.07629 0.00002 -0.00003 0.00009 0.00006 2.07635 R51 2.07528 0.00002 -0.00002 0.00008 0.00006 2.07534 R52 2.06852 -0.00006 0.00009 -0.00004 0.00005 2.06857 R53 2.07263 0.00004 -0.00002 0.00008 0.00006 2.07269 R54 2.07692 -0.00002 0.00001 -0.00004 -0.00003 2.07689 R55 2.07569 0.00000 0.00002 -0.00010 -0.00007 2.07562 R56 2.07538 -0.00004 0.00005 -0.00014 -0.00009 2.07528 R57 2.91284 -0.00001 0.00000 0.00006 0.00006 2.91290 R58 2.91352 -0.00003 0.00003 0.00014 0.00017 2.91369 R59 2.07540 0.00004 -0.00003 0.00004 0.00000 2.07540 R60 2.07546 0.00001 0.00000 0.00001 0.00001 2.07547 R61 2.07081 -0.00002 -0.00001 0.00009 0.00007 2.07089 R62 2.07333 -0.00005 0.00004 -0.00004 0.00000 2.07333 R63 2.07647 0.00000 -0.00001 0.00001 0.00000 2.07647 R64 2.07620 0.00001 0.00000 -0.00003 -0.00003 2.07617 R65 2.67784 0.00011 0.00003 0.00008 0.00011 2.67795 R66 2.68555 0.00004 -0.00001 0.00009 0.00008 2.68563 R67 2.65182 -0.00002 0.00001 -0.00007 -0.00007 2.65175 R68 2.88433 -0.00021 0.00006 -0.00002 0.00003 2.88436 R69 2.05644 0.00004 -0.00001 0.00001 0.00001 2.05645 R70 2.62966 -0.00005 0.00000 -0.00001 -0.00001 2.62965 R71 2.05779 0.00001 0.00000 0.00001 0.00000 2.05780 R72 2.63072 -0.00005 -0.00001 0.00000 0.00000 2.63072 R73 2.05721 0.00000 0.00000 0.00002 0.00002 2.05723 R74 2.64909 0.00001 -0.00001 0.00002 0.00001 2.64910 R75 2.88932 -0.00002 0.00001 0.00002 0.00003 2.88935 R76 2.07061 -0.00007 0.00001 0.00000 0.00000 2.07062 R77 2.91470 -0.00004 0.00002 -0.00025 -0.00023 2.91447 R78 2.91257 -0.00012 0.00003 -0.00015 -0.00012 2.91245 R79 2.07555 0.00005 -0.00002 0.00000 -0.00002 2.07553 R80 2.07157 -0.00001 0.00000 -0.00003 -0.00003 2.07154 R81 2.07089 -0.00001 -0.00002 0.00006 0.00004 2.07093 R82 2.07224 0.00007 -0.00001 0.00002 0.00001 2.07224 R83 2.07265 0.00002 -0.00002 0.00011 0.00008 2.07273 R84 2.07594 0.00000 -0.00001 0.00005 0.00004 2.07599 R85 2.06634 0.00001 -0.00003 -0.00003 -0.00006 2.06628 R86 2.90845 0.00002 -0.00001 -0.00006 -0.00007 2.90838 R87 2.91732 -0.00001 0.00002 -0.00002 0.00000 2.91732 R88 2.67251 -0.00001 -0.00005 0.00014 0.00008 2.67259 R89 2.68312 -0.00014 -0.00007 0.00012 0.00005 2.68316 R90 2.65376 -0.00004 0.00004 -0.00007 -0.00002 2.65374 R91 2.88023 0.00012 -0.00001 0.00002 0.00001 2.88024 R92 2.05750 0.00001 -0.00001 0.00000 -0.00001 2.05749 R93 2.62734 0.00003 -0.00004 0.00000 -0.00004 2.62730 R94 2.05806 -0.00001 0.00000 0.00001 0.00001 2.05807 R95 2.63617 -0.00005 0.00002 -0.00007 -0.00005 2.63612 R96 2.05435 0.00002 0.00000 0.00001 0.00001 2.05436 R97 2.64666 0.00004 -0.00004 0.00009 0.00006 2.64672 R98 2.88582 0.00002 -0.00011 0.00013 0.00001 2.88583 R99 2.05947 0.00007 -0.00004 0.00011 0.00006 2.05954 R100 2.90901 0.00002 -0.00002 0.00009 0.00007 2.90909 R101 2.91360 -0.00002 0.00000 0.00006 0.00006 2.91366 R102 2.07599 -0.00001 0.00002 -0.00001 0.00001 2.07599 R103 2.07554 0.00002 -0.00001 0.00005 0.00004 2.07557 R104 2.07020 -0.00006 0.00001 -0.00009 -0.00007 2.07013 R105 2.07724 0.00001 0.00001 -0.00003 -0.00002 2.07722 R106 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R107 2.07527 -0.00001 0.00001 -0.00005 -0.00004 2.07523 R108 2.07905 -0.00002 0.00004 -0.00007 -0.00003 2.07903 R109 2.91946 -0.00001 0.00002 0.00005 0.00007 2.91953 R110 2.90639 -0.00003 0.00003 -0.00006 -0.00004 2.90636 R111 2.07709 -0.00003 0.00002 -0.00004 -0.00002 2.07707 R112 2.07652 0.00001 -0.00001 0.00005 0.00005 2.07657 R113 2.07525 -0.00001 0.00002 -0.00001 0.00000 2.07526 R114 2.07473 -0.00005 0.00003 -0.00002 0.00001 2.07474 R115 2.07441 0.00001 -0.00002 0.00003 0.00001 2.07442 R116 2.07580 0.00002 0.00000 -0.00002 -0.00002 2.07579 R117 2.07568 -0.00002 0.00001 0.00000 0.00002 2.07570 R118 2.06897 0.00001 0.00000 0.00000 0.00000 2.06897 R119 2.07624 -0.00002 0.00001 -0.00001 0.00000 2.07624 R120 2.07477 0.00000 0.00001 0.00000 0.00001 2.07478 R121 2.07660 0.00000 0.00000 0.00000 -0.00001 2.07659 R122 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 A1 2.01873 -0.00025 0.00024 0.00050 0.00074 2.01947 A2 1.60918 0.00014 0.00001 0.00126 0.00127 1.61044 A3 1.75599 0.00008 -0.00008 0.00051 0.00043 1.75641 A4 2.04908 0.00024 0.00002 -0.00098 -0.00096 2.04812 A5 1.67029 0.00000 -0.00030 -0.00132 -0.00162 1.66866 A6 1.72383 -0.00043 0.00015 -0.00033 -0.00018 1.72365 A7 1.64753 0.00042 -0.00013 0.00133 0.00120 1.64874 A8 2.14507 -0.00020 -0.00003 0.00011 0.00008 2.14515 A9 2.04424 0.00017 -0.00001 -0.00021 -0.00022 2.04402 A10 2.09303 0.00003 0.00005 0.00009 0.00014 2.09317 A11 2.07220 0.00004 -0.00003 -0.00009 -0.00011 2.07209 A12 2.15936 -0.00025 -0.00012 -0.00007 -0.00019 2.15917 A13 2.05162 0.00021 0.00014 0.00016 0.00030 2.05192 A14 2.07642 0.00001 0.00007 -0.00005 0.00002 2.07644 A15 2.12003 -0.00002 -0.00001 0.00003 0.00002 2.12005 A16 2.08668 0.00001 -0.00005 0.00001 -0.00004 2.08663 A17 2.09972 -0.00001 0.00001 -0.00002 -0.00001 2.09971 A18 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 A19 2.10093 0.00001 0.00000 -0.00002 -0.00002 2.10091 A20 2.09125 0.00002 -0.00007 0.00015 0.00008 2.09134 A21 2.11787 0.00000 0.00002 -0.00006 -0.00005 2.11783 A22 2.07405 -0.00002 0.00005 -0.00009 -0.00004 2.07401 A23 2.07497 -0.00005 -0.00004 0.00002 -0.00002 2.07495 A24 2.16256 0.00019 -0.00016 0.00040 0.00024 2.16280 A25 2.04454 -0.00014 0.00020 -0.00040 -0.00020 2.04435 A26 1.89814 -0.00005 -0.00008 0.00002 -0.00006 1.89808 A27 1.95925 0.00007 0.00017 0.00038 0.00055 1.95980 A28 1.94417 0.00001 -0.00013 -0.00019 -0.00032 1.94385 A29 1.84796 0.00002 -0.00007 -0.00017 -0.00024 1.84772 A30 1.87777 0.00002 -0.00012 0.00039 0.00027 1.87804 A31 1.93187 -0.00007 0.00021 -0.00041 -0.00020 1.93167 A32 1.94748 0.00001 0.00006 0.00023 0.00029 1.94777 A33 1.91244 -0.00002 0.00004 -0.00034 -0.00031 1.91213 A34 1.93512 0.00003 -0.00005 0.00017 0.00012 1.93524 A35 1.88282 -0.00001 -0.00003 -0.00016 -0.00020 1.88263 A36 1.88801 -0.00001 -0.00001 0.00014 0.00012 1.88813 A37 1.89649 0.00000 -0.00001 -0.00004 -0.00005 1.89644 A38 1.94393 0.00007 -0.00019 0.00034 0.00015 1.94408 A39 1.92611 0.00002 0.00000 0.00016 0.00016 1.92627 A40 1.92451 -0.00007 0.00011 -0.00032 -0.00021 1.92430 A41 1.88800 -0.00003 0.00004 -0.00020 -0.00016 1.88784 A42 1.88616 0.00000 0.00001 -0.00001 0.00000 1.88615 A43 1.89375 0.00001 0.00003 0.00003 0.00006 1.89381 A44 1.89779 0.00002 0.00007 -0.00012 -0.00005 1.89774 A45 1.96643 -0.00009 0.00015 -0.00063 -0.00048 1.96596 A46 1.92912 0.00003 -0.00007 0.00040 0.00033 1.92945 A47 1.86887 0.00001 -0.00003 0.00053 0.00050 1.86937 A48 1.85843 -0.00002 -0.00004 -0.00036 -0.00040 1.85803 A49 1.93852 0.00004 -0.00008 0.00019 0.00010 1.93862 A50 1.93236 -0.00009 0.00015 -0.00053 -0.00039 1.93197 A51 1.91898 0.00001 -0.00001 0.00025 0.00023 1.91921 A52 1.93669 0.00007 -0.00011 0.00004 -0.00006 1.93662 A53 1.88602 0.00004 -0.00007 0.00023 0.00016 1.88618 A54 1.89639 -0.00001 0.00005 -0.00016 -0.00010 1.89629 A55 1.89216 -0.00003 -0.00002 0.00019 0.00017 1.89233 A56 1.93514 -0.00002 -0.00002 -0.00001 -0.00002 1.93512 A57 1.91961 -0.00002 0.00004 -0.00022 -0.00018 1.91943 A58 1.93590 0.00005 -0.00008 0.00040 0.00032 1.93622 A59 1.89764 0.00001 0.00004 -0.00006 -0.00003 1.89761 A60 1.88761 -0.00001 0.00000 0.00002 0.00002 1.88763 A61 1.88669 -0.00002 0.00002 -0.00014 -0.00012 1.88657 A62 2.14968 0.00001 -0.00007 -0.00021 -0.00029 2.14939 A63 2.03949 -0.00009 -0.00005 0.00036 0.00031 2.03980 A64 2.09400 0.00008 0.00013 -0.00015 -0.00003 2.09398 A65 2.07051 0.00001 -0.00006 0.00025 0.00019 2.07070 A66 2.16680 0.00001 -0.00003 -0.00014 -0.00017 2.16663 A67 2.04554 -0.00002 0.00010 -0.00007 0.00003 2.04557 A68 2.07296 -0.00002 0.00007 -0.00003 0.00004 2.07300 A69 2.12168 -0.00002 -0.00001 -0.00006 -0.00008 2.12160 A70 2.08854 0.00004 -0.00005 0.00009 0.00004 2.08858 A71 2.10000 0.00001 -0.00002 0.00002 0.00000 2.10000 A72 2.08302 -0.00002 0.00004 -0.00009 -0.00005 2.08297 A73 2.09986 0.00001 -0.00001 0.00007 0.00006 2.09992 A74 2.08914 0.00004 -0.00004 0.00011 0.00006 2.08920 A75 2.11603 -0.00002 -0.00002 0.00014 0.00012 2.11615 A76 2.07793 -0.00002 0.00006 -0.00025 -0.00019 2.07775 A77 2.07706 -0.00003 -0.00004 0.00005 0.00001 2.07707 A78 2.15335 -0.00004 -0.00013 0.00087 0.00075 2.15410 A79 2.05277 0.00007 0.00016 -0.00092 -0.00076 2.05201 A80 1.89483 0.00003 -0.00005 -0.00015 -0.00020 1.89463 A81 1.95974 -0.00002 0.00008 -0.00100 -0.00091 1.95883 A82 1.93804 0.00002 -0.00011 0.00094 0.00084 1.93887 A83 1.86923 0.00000 -0.00010 0.00003 -0.00007 1.86916 A84 1.86274 -0.00003 0.00004 0.00035 0.00039 1.86313 A85 1.93484 -0.00001 0.00013 -0.00014 -0.00001 1.93484 A86 1.93560 -0.00005 0.00013 -0.00025 -0.00012 1.93548 A87 1.91606 0.00005 -0.00010 0.00021 0.00011 1.91616 A88 1.93597 -0.00004 0.00004 -0.00022 -0.00018 1.93579 A89 1.88677 0.00002 -0.00010 0.00026 0.00017 1.88693 A90 1.89788 0.00003 0.00001 -0.00012 -0.00011 1.89777 A91 1.89029 -0.00001 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0.00004 1.88966 A110 1.94143 -0.00001 0.00002 0.00003 0.00005 1.94148 A111 1.92633 0.00001 -0.00003 0.00006 0.00003 1.92636 A112 1.92757 -0.00003 0.00006 -0.00006 0.00000 1.92757 A113 1.89198 0.00000 0.00000 0.00003 0.00003 1.89201 A114 1.88607 0.00001 -0.00003 -0.00004 -0.00007 1.88599 A115 1.88900 0.00001 -0.00002 -0.00003 -0.00005 1.88895 A116 2.15739 0.00041 0.00016 -0.00005 0.00011 2.15750 A117 2.03405 -0.00028 -0.00013 0.00010 -0.00002 2.03403 A118 2.09174 -0.00013 -0.00003 -0.00005 -0.00009 2.09165 A119 2.07178 0.00003 -0.00003 0.00005 0.00002 2.07180 A120 2.16897 0.00035 0.00005 0.00008 0.00013 2.16911 A121 2.04242 -0.00038 -0.00002 -0.00014 -0.00015 2.04227 A122 2.07294 -0.00005 0.00000 0.00009 0.00009 2.07303 A123 2.12208 0.00004 0.00003 -0.00001 0.00001 2.12209 A124 2.08815 0.00001 -0.00003 -0.00008 -0.00011 2.08804 A125 2.10072 0.00001 0.00000 -0.00004 -0.00004 2.10068 A126 2.08098 -0.00003 -0.00001 0.00001 0.00001 2.08099 A127 2.10113 0.00001 0.00000 0.00002 0.00003 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-0.00044 -0.06926 D195 -0.02582 0.00002 -0.00020 0.00105 0.00085 -0.02497 D196 -2.10085 0.00003 -0.00014 0.00095 0.00081 -2.10004 D197 2.00563 0.00001 -0.00021 0.00101 0.00080 2.00643 D198 -3.11373 0.00004 -0.00040 0.00186 0.00146 -3.11227 D199 1.09443 0.00005 -0.00034 0.00176 0.00141 1.09584 D200 -1.08227 0.00003 -0.00041 0.00181 0.00140 -1.08087 D201 -1.17626 0.00003 0.00058 0.00022 0.00081 -1.17545 D202 3.01615 0.00001 0.00068 0.00028 0.00096 3.01711 D203 0.93204 -0.00001 0.00061 0.00010 0.00071 0.93275 D204 3.02946 0.00000 0.00048 0.00040 0.00087 3.03034 D205 0.93869 -0.00002 0.00057 0.00046 0.00103 0.93971 D206 -1.14542 -0.00004 0.00051 0.00027 0.00078 -1.14465 D207 0.99466 0.00000 0.00053 0.00022 0.00076 0.99541 D208 -1.09612 -0.00001 0.00062 0.00029 0.00091 -1.09521 D209 3.10295 -0.00003 0.00056 0.00010 0.00066 3.10361 D210 -1.13315 -0.00005 -0.00031 0.00316 0.00285 -1.13030 D211 3.05273 -0.00003 -0.00037 0.00350 0.00313 3.05585 D212 0.96643 -0.00005 -0.00036 0.00318 0.00281 0.96924 D213 0.95616 -0.00003 -0.00027 0.00322 0.00295 0.95911 D214 -1.14115 -0.00001 -0.00033 0.00356 0.00323 -1.13792 D215 3.05574 -0.00003 -0.00032 0.00324 0.00291 3.05865 D216 2.97372 0.00008 -0.00037 0.00361 0.00323 2.97696 D217 0.87641 0.00009 -0.00044 0.00395 0.00351 0.87992 D218 -1.20988 0.00007 -0.00043 0.00363 0.00320 -1.20669 D219 3.12801 0.00001 0.00028 0.00087 0.00115 3.12916 D220 1.03320 0.00002 0.00029 0.00097 0.00126 1.03446 D221 -1.07356 0.00001 0.00027 0.00095 0.00121 -1.07235 D222 1.03528 -0.00001 0.00036 0.00054 0.00089 1.03617 D223 -1.05954 0.00000 0.00036 0.00064 0.00100 -1.05853 D224 3.11689 0.00000 0.00034 0.00061 0.00095 3.11784 D225 -0.98552 0.00000 0.00031 0.00061 0.00092 -0.98460 D226 -3.08033 0.00001 0.00031 0.00072 0.00103 -3.07931 D227 1.09609 0.00000 0.00029 0.00069 0.00098 1.09707 D228 -0.98126 0.00000 0.00004 -0.00016 -0.00012 -0.98138 D229 -3.07998 -0.00001 0.00006 -0.00017 -0.00011 -3.08009 D230 1.11622 0.00000 0.00003 -0.00018 -0.00016 1.11606 D231 1.08055 0.00001 -0.00004 0.00003 -0.00001 1.08054 D232 -1.01817 0.00000 -0.00002 0.00002 0.00000 -1.01817 D233 -3.10516 0.00001 -0.00005 0.00001 -0.00005 -3.10521 D234 3.11291 0.00000 -0.00005 -0.00007 -0.00012 3.11279 D235 1.01419 -0.00001 -0.00003 -0.00008 -0.00011 1.01409 D236 -1.07280 0.00000 -0.00006 -0.00009 -0.00015 -1.07295 D237 -3.08676 -0.00005 -0.00029 -0.00103 -0.00131 -3.08808 D238 0.09493 0.00000 -0.00008 -0.00068 -0.00076 0.09417 D239 0.04514 0.00002 -0.00004 0.00012 0.00008 0.04522 D240 -3.05636 0.00007 0.00016 0.00047 0.00064 -3.05572 D241 3.09509 0.00004 0.00009 0.00090 0.00099 3.09608 D242 -0.09333 0.00003 -0.00009 0.00060 0.00051 -0.09281 D243 -0.03717 -0.00003 -0.00015 -0.00020 -0.00036 -0.03752 D244 3.05760 -0.00004 -0.00033 -0.00050 -0.00083 3.05677 D245 3.12859 0.00001 0.00002 -0.00005 -0.00002 3.12857 D246 -0.01907 0.00001 0.00018 0.00004 0.00022 -0.01885 D247 -0.05035 -0.00003 -0.00017 -0.00037 -0.00053 -0.05088 D248 3.08518 -0.00004 -0.00001 -0.00028 -0.00029 3.08489 D249 -0.03698 -0.00006 -0.00132 -0.00250 -0.00382 -0.04080 D250 -2.09231 -0.00011 -0.00137 -0.00248 -0.00385 -2.09616 D251 2.00327 -0.00006 -0.00147 -0.00211 -0.00358 1.99969 D252 -3.13900 -0.00001 -0.00112 -0.00216 -0.00328 3.14090 D253 1.08886 -0.00006 -0.00117 -0.00214 -0.00331 1.08555 D254 -1.09875 -0.00001 -0.00127 -0.00177 -0.00304 -1.10179 D255 3.13525 0.00000 -0.00011 0.00018 0.00007 3.13532 D256 -0.01488 -0.00002 -0.00012 -0.00013 -0.00025 -0.01513 D257 -0.01246 0.00000 0.00005 0.00027 0.00031 -0.01215 D258 3.12059 -0.00003 0.00003 -0.00004 0.00000 3.12059 D259 -3.12456 0.00001 0.00023 0.00012 0.00035 -3.12421 D260 0.02325 0.00001 -0.00008 0.00004 -0.00004 0.02321 D261 0.00852 -0.00001 0.00022 -0.00018 0.00004 0.00855 D262 -3.12686 -0.00001 -0.00009 -0.00026 -0.00035 -3.12722 D263 0.00266 0.00001 0.00021 0.00012 0.00034 0.00299 D264 -3.09295 0.00002 0.00039 0.00040 0.00079 -3.09216 D265 -3.13269 0.00001 -0.00010 0.00004 -0.00005 -3.13274 D266 0.05489 0.00002 0.00009 0.00031 0.00040 0.05529 D267 0.62239 -0.00002 0.00051 -0.00178 -0.00127 0.62111 D268 -1.40735 0.00001 0.00049 -0.00161 -0.00111 -1.40847 D269 2.69375 -0.00003 0.00059 -0.00175 -0.00116 2.69259 D270 -2.56646 -0.00003 0.00033 -0.00207 -0.00175 -2.56821 D271 1.68698 0.00000 0.00031 -0.00190 -0.00159 1.68540 D272 -0.49510 -0.00003 0.00041 -0.00204 -0.00163 -0.49673 D273 -1.06072 0.00001 -0.00026 0.00187 0.00161 -1.05911 D274 3.13553 0.00002 -0.00026 0.00192 0.00166 3.13718 D275 1.04700 0.00001 -0.00024 0.00189 0.00165 1.04865 D276 -3.13450 -0.00002 -0.00036 0.00201 0.00165 -3.13286 D277 1.06174 -0.00001 -0.00036 0.00206 0.00169 1.06344 D278 -1.02678 -0.00003 -0.00034 0.00203 0.00169 -1.02509 D279 1.11970 0.00001 -0.00025 0.00179 0.00154 1.12124 D280 -0.96724 0.00002 -0.00025 0.00184 0.00159 -0.96565 D281 -3.05576 0.00001 -0.00023 0.00181 0.00158 -3.05418 D282 -0.98813 -0.00002 -0.00043 0.00181 0.00138 -0.98675 D283 -3.08157 -0.00001 -0.00042 0.00184 0.00141 -3.08016 D284 1.10882 0.00000 -0.00043 0.00189 0.00146 1.11028 D285 1.07018 0.00000 -0.00045 0.00190 0.00145 1.07163 D286 -1.02327 0.00001 -0.00044 0.00193 0.00149 -1.02179 D287 -3.11606 0.00001 -0.00045 0.00198 0.00153 -3.11453 D288 3.09800 -0.00001 -0.00049 0.00195 0.00146 3.09945 D289 1.00455 0.00000 -0.00048 0.00197 0.00149 1.00604 D290 -1.08824 0.00001 -0.00049 0.00203 0.00153 -1.08671 D291 -1.11584 0.00001 -0.00017 0.00057 0.00040 -1.11544 D292 3.07430 -0.00001 -0.00011 0.00020 0.00009 3.07439 D293 0.97189 -0.00001 -0.00014 0.00032 0.00018 0.97207 D294 3.13211 0.00002 -0.00011 0.00032 0.00021 3.13231 D295 1.03906 0.00000 -0.00005 -0.00005 -0.00011 1.03895 D296 -1.06335 0.00000 -0.00008 0.00007 -0.00001 -1.06336 D297 1.10809 0.00000 -0.00023 0.00057 0.00033 1.10843 D298 -0.98496 -0.00001 -0.00018 0.00020 0.00002 -0.98493 D299 -3.08737 -0.00002 -0.00020 0.00032 0.00012 -3.08725 D300 -0.90758 0.00000 -0.00038 0.00124 0.00086 -0.90673 D301 -3.00414 -0.00001 -0.00033 0.00119 0.00086 -3.00328 D302 1.20608 -0.00002 -0.00030 0.00103 0.00073 1.20680 D303 1.17275 0.00001 -0.00037 0.00167 0.00130 1.17405 D304 -0.92381 0.00000 -0.00031 0.00162 0.00131 -0.92250 D305 -2.99678 -0.00001 -0.00029 0.00146 0.00117 -2.99561 D306 -3.08188 0.00002 -0.00024 0.00144 0.00119 -3.08069 D307 1.10475 0.00001 -0.00019 0.00139 0.00119 1.10594 D308 -0.96822 0.00000 -0.00017 0.00123 0.00106 -0.96716 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.071709 0.001800 NO RMS Displacement 0.010630 0.001200 NO Predicted change in Energy=-5.297203D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 11:30:18 2017, MaxMem= 2147483648 cpu: 8.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.38D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.890506 -0.444201 0.729842 2 33 0 -1.771823 -0.021973 0.551850 3 32 0 0.069374 -0.651830 -1.013913 4 6 0 3.630853 -1.326192 0.277700 5 6 0 3.720047 -2.477463 -0.544372 6 6 0 4.990154 -2.973138 -0.874829 7 1 0 5.064155 -3.836536 -1.533270 8 6 0 6.151168 -2.393792 -0.368408 9 1 0 7.127594 -2.791527 -0.640694 10 6 0 6.048675 -1.324610 0.517056 11 1 0 6.948366 -0.898012 0.957296 12 6 0 4.803443 -0.782359 0.864535 13 6 0 2.506646 -3.215804 -1.102439 14 1 0 1.606715 -2.848000 -0.596000 15 6 0 2.561576 -4.730344 -0.817458 16 1 0 3.387184 -5.213375 -1.356566 17 1 0 1.624542 -5.200322 -1.145095 18 1 0 2.694268 -4.922031 0.254950 19 6 0 2.333339 -2.951799 -2.611219 20 1 0 2.222257 -1.880493 -2.819735 21 1 0 1.441001 -3.468719 -2.989783 22 1 0 3.209411 -3.317658 -3.164516 23 6 0 4.795417 0.328540 1.913716 24 1 0 3.760059 0.628269 2.100064 25 6 0 5.554373 1.585226 1.451789 26 1 0 6.612116 1.353422 1.265406 27 1 0 5.507144 2.358996 2.229878 28 1 0 5.117878 1.990872 0.533600 29 6 0 5.348466 -0.191140 3.256878 30 1 0 4.784280 -1.068393 3.599005 31 1 0 5.276705 0.594672 4.021621 32 1 0 6.403924 -0.478964 3.161653 33 6 0 2.288687 1.453100 0.203595 34 6 0 2.939511 1.802072 -1.008422 35 6 0 3.248602 3.149906 -1.241503 36 1 0 3.758776 3.418485 -2.165117 37 6 0 2.920885 4.142869 -0.320917 38 1 0 3.185108 5.181249 -0.514963 39 6 0 2.224480 3.799127 0.834285 40 1 0 1.929382 4.575854 1.537388 41 6 0 1.878554 2.468377 1.105789 42 6 0 3.301270 0.804245 -2.103801 43 1 0 2.994044 -0.190400 -1.781992 44 6 0 4.818210 0.747808 -2.362713 45 1 0 5.190722 1.716975 -2.722185 46 1 0 5.036683 -0.007601 -3.129341 47 1 0 5.360530 0.479076 -1.450622 48 6 0 2.533179 1.106971 -3.405577 49 1 0 1.451197 1.045306 -3.236675 50 1 0 2.806426 0.376416 -4.179863 51 1 0 2.771111 2.110705 -3.782835 52 6 0 1.069986 2.191818 2.374066 53 1 0 0.774223 1.134206 2.377080 54 6 0 -0.233380 3.013878 2.412687 55 1 0 -0.022540 4.090556 2.462461 56 1 0 -0.820045 2.741805 3.300406 57 1 0 -0.847124 2.825975 1.524469 58 6 0 1.914355 2.438650 3.640339 59 1 0 2.810866 1.806246 3.649753 60 1 0 1.325418 2.219037 4.541634 61 1 0 2.237090 3.487764 3.687856 62 6 0 -2.988476 1.475115 -0.008849 63 6 0 -2.605722 2.502796 -0.906389 64 6 0 -3.577883 3.418946 -1.336126 65 1 0 -3.293228 4.187642 -2.051887 66 6 0 -4.885566 3.369709 -0.862885 67 1 0 -5.626300 4.085090 -1.216905 68 6 0 -5.226933 2.417770 0.093811 69 1 0 -6.233307 2.405072 0.508760 70 6 0 -4.295873 1.473470 0.548333 71 6 0 -1.189511 2.691876 -1.443332 72 1 0 -0.508423 2.027323 -0.900105 73 6 0 -0.673211 4.126424 -1.210710 74 1 0 -1.232706 4.854510 -1.813350 75 1 0 0.384434 4.182081 -1.493494 76 1 0 -0.762429 4.410643 -0.156088 77 6 0 -1.104054 2.336351 -2.940530 78 1 0 -1.306052 1.272519 -3.113604 79 1 0 -0.101900 2.562183 -3.324908 80 1 0 -1.835679 2.923530 -3.512187 81 6 0 -4.749964 0.545554 1.675520 82 1 0 -3.922644 -0.114469 1.950286 83 6 0 -2.962713 -1.573819 0.089036 84 6 0 -3.571014 -1.690294 -1.182411 85 6 0 -4.442942 -2.766101 -1.415723 86 1 0 -4.922850 -2.852539 -2.389200 87 6 0 -4.695614 -3.718060 -0.434456 88 1 0 -5.379522 -4.542319 -0.631877 89 6 0 -4.059551 -3.618175 0.803041 90 1 0 -4.250216 -4.375818 1.558987 91 6 0 -3.189109 -2.558263 1.086855 92 6 0 -3.303104 -0.744886 -2.347525 93 1 0 -2.614687 0.030633 -2.012195 94 6 0 -4.578260 -0.027717 -2.826552 95 1 0 -5.328683 -0.750760 -3.174301 96 1 0 -4.338391 0.644472 -3.661410 97 1 0 -5.013102 0.568481 -2.016920 98 6 0 -2.607233 -1.489478 -3.504517 99 1 0 -1.676660 -1.960545 -3.157513 100 1 0 -2.362982 -0.785340 -4.312038 101 1 0 -3.255053 -2.274630 -3.916619 102 6 0 -2.460539 -2.516295 2.428315 103 1 0 -2.341985 -1.459874 2.711694 104 6 0 -1.042191 -3.107270 2.267362 105 1 0 -1.108441 -4.169370 1.992300 106 1 0 -0.479106 -3.022365 3.207173 107 1 0 -0.483059 -2.584997 1.479582 108 6 0 -3.203408 -3.204983 3.585565 109 1 0 -4.234696 -2.838618 3.672856 110 1 0 -2.678691 -3.003325 4.528451 111 1 0 -3.235047 -4.294935 3.452832 112 6 0 -5.930776 -0.349130 1.258516 113 1 0 -6.216860 -1.007180 2.090162 114 1 0 -5.664698 -0.973007 0.399048 115 1 0 -6.804136 0.262384 0.993129 116 6 0 -5.089561 1.362273 2.940787 117 1 0 -4.234135 1.976665 3.250965 118 1 0 -5.354187 0.684326 3.764139 119 1 0 -5.942233 2.030409 2.760860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761420 0.0416753 0.0370399 Leave Link 202 at Sat Oct 7 11:30:19 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11001.3307044414 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343824403 Hartrees. Nuclear repulsion after empirical dispersion term = 11000.9963220011 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 11:30:19 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.89D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8370973842 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1534 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 11:37:40 2017, MaxMem= 2147483648 cpu: 3530.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 11:37:41 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000254 0.000419 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26413002094 Leave Link 401 at Sat Oct 7 11:38:23 2017, MaxMem= 2147483648 cpu: 341.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22374390458 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22374390458 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-04 BMatP= 8.92D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=3.28D-03 OVMax= 2.83D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.63D-05 CP: 1.00D+00 E= -8421.22408438198 Delta-E= -0.000340477403 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22408438198 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 8.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01 0.986D+00 Coeff: 0.144D-01 0.986D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=1.30D-03 DE=-3.40D-04 OVMax= 3.41D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 1.00D+00 E= -8421.22405824093 Delta-E= 0.000026141046 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22408438198 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-05 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.734D+00 0.268D+00 Coeff: -0.197D-02 0.734D+00 0.268D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=1.24D-03 DE= 2.61D-05 OVMax= 3.71D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.02D+00 3.28D-01 E= -8421.22408771142 Delta-E= -0.000029470481 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22408771142 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.450D+00 0.189D+00 0.363D+00 Coeff: -0.202D-02 0.450D+00 0.189D+00 0.363D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.87D-04 DE=-2.95D-05 OVMax= 1.95D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22601712849 Delta-E= -0.001929417071 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22601712849 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 4.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.87D-04 DE=-1.93D-03 OVMax= 5.40D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -8421.22601721136 Delta-E= -0.000000082873 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22601721136 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 4.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D+00 0.586D+00 Coeff: 0.414D+00 0.586D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=2.89D-03 DE=-8.29D-08 OVMax= 1.52D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.43D-06 CP: 1.00D+00 9.49D-01 E= -8421.22597497798 Delta-E= 0.000042233376 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22601721136 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 3.04D-05 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: 0.218D-01 0.678D+00 0.300D+00 Coeff-En: 0.000D+00 0.735D+00 0.265D+00 Coeff: 0.100D-01 0.709D+00 0.281D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=1.87D-03 DE= 4.22D-05 OVMax= 9.64D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.00D+00 4.00D-01 E= -8421.22602621632 Delta-E= -0.000051238341 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22602621632 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.486D+00 0.174D+00 0.345D+00 Coeff: -0.484D-02 0.486D+00 0.174D+00 0.345D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=3.30D-04 DE=-5.12D-05 OVMax= 8.66D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.01D+00 3.34D-01 5.99D-01 E= -8421.22602779511 Delta-E= -0.000001578781 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22602779511 IErMin= 5 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 5.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.238D+00 0.756D-01 0.236D+00 0.455D+00 Coeff: -0.482D-02 0.238D+00 0.756D-01 0.236D+00 0.455D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=5.86D-05 DE=-1.58D-06 OVMax= 1.62D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.01D+00 3.28D-01 6.30D-01 8.53D-01 E= -8421.22602785104 Delta-E= -0.000000055934 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22602785104 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.664D-01 0.151D-01 0.103D+00 0.337D+00 0.481D+00 Coeff: -0.256D-02 0.664D-01 0.151D-01 0.103D+00 0.337D+00 0.481D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=2.39D-05 DE=-5.59D-08 OVMax= 3.77D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 1.01D+00 3.29D-01 6.42D-01 8.94D-01 CP: 9.18D-01 E= -8421.22602786233 Delta-E= -0.000000011289 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22602786233 IErMin= 7 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-03 0.661D-02-0.232D-02 0.329D-01 0.155D+00 0.334D+00 Coeff-Com: 0.475D+00 Coeff: -0.995D-03 0.661D-02-0.232D-02 0.329D-01 0.155D+00 0.334D+00 Coeff: 0.475D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=1.38D-05 DE=-1.13D-08 OVMax= 1.61D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.02D+00 3.30D-01 6.55D-01 9.12D-01 CP: 9.30D-01 8.69D-01 E= -8421.22602786479 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22602786479 IErMin= 8 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03-0.635D-02-0.416D-02 0.552D-02 0.497D-01 0.144D+00 Coeff-Com: 0.312D+00 0.500D+00 Coeff: -0.238D-03-0.635D-02-0.416D-02 0.552D-02 0.497D-01 0.144D+00 Coeff: 0.312D+00 0.500D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=6.34D-06 DE=-2.47D-09 OVMax= 8.71D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.02D+00 3.29D-01 6.59D-01 9.23D-01 CP: 9.49D-01 8.93D-01 8.49D-01 E= -8421.22602786469 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22602786479 IErMin= 9 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-04-0.611D-02-0.273D-02-0.228D-02 0.715D-02 0.420D-01 Coeff-Com: 0.137D+00 0.356D+00 0.469D+00 Coeff: 0.200D-04-0.611D-02-0.273D-02-0.228D-02 0.715D-02 0.420D-01 Coeff: 0.137D+00 0.356D+00 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.86D-06 DE= 1.09D-10 OVMax= 4.72D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.73D-09 CP: 1.00D+00 1.02D+00 3.29D-01 6.59D-01 9.25D-01 CP: 9.59D-01 9.08D-01 8.88D-01 8.35D-01 E= -8421.22602786528 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 8.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22602786528 IErMin=10 ErrMin= 8.53D-08 ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-04-0.300D-02-0.111D-02-0.279D-02-0.620D-02-0.191D-02 Coeff-Com: 0.325D-01 0.156D+00 0.364D+00 0.462D+00 Coeff: 0.626D-04-0.300D-02-0.111D-02-0.279D-02-0.620D-02-0.191D-02 Coeff: 0.325D-01 0.156D+00 0.364D+00 0.462D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.07D-09 MaxDP=1.12D-06 DE=-5.97D-10 OVMax= 1.50D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.89D-09 CP: 1.00D+00 1.02D+00 3.29D-01 6.60D-01 9.28D-01 CP: 9.62D-01 9.17D-01 9.15D-01 9.32D-01 7.69D-01 E= -8421.22602786573 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 4.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22602786573 IErMin=11 ErrMin= 4.43D-08 ErrMax= 4.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 7.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.923D-03-0.280D-03-0.153D-02-0.637D-02-0.110D-01 Coeff-Com: -0.713D-02 0.344D-01 0.166D+00 0.351D+00 0.476D+00 Coeff: 0.452D-04-0.923D-03-0.280D-03-0.153D-02-0.637D-02-0.110D-01 Coeff: -0.713D-02 0.344D-01 0.166D+00 0.351D+00 0.476D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=3.96D-07 DE=-4.51D-10 OVMax= 6.78D-07 SCF Done: E(UB97D) = -8421.22602787 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784525923D+03 PE=-4.200915864418D+04 EE= 1.418315176839D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 11:54:36 2017, MaxMem= 2147483648 cpu: 7751.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 11:54:38 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 11:54:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 11:56:43 2017, MaxMem= 2147483648 cpu: 974.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.21313746D-02 1.25928463D-01-9.16930605D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000055061 -0.000064707 -0.000049877 2 33 0.000022414 0.000072876 0.000020621 3 32 -0.000190464 0.000017421 -0.000079413 4 6 0.000052281 0.000053403 0.000009132 5 6 -0.000155717 0.000068227 -0.000015790 6 6 0.000115627 -0.000052237 -0.000024571 7 1 -0.000000151 0.000011339 0.000008380 8 6 -0.000014363 -0.000070772 0.000064426 9 1 0.000001587 0.000010930 -0.000004751 10 6 -0.000090863 0.000070206 -0.000016177 11 1 0.000007482 -0.000015273 0.000007420 12 6 0.000083365 -0.000074254 -0.000003805 13 6 -0.000030521 0.000008034 0.000054829 14 1 -0.000003117 -0.000056711 0.000015014 15 6 0.000006928 -0.000045842 0.000000288 16 1 -0.000004851 0.000007197 -0.000007514 17 1 0.000003592 0.000005767 -0.000006197 18 1 -0.000004125 0.000011884 -0.000000224 19 6 0.000073391 -0.000032673 -0.000032572 20 1 0.000001012 0.000050991 -0.000057357 21 1 0.000000930 0.000002551 -0.000000398 22 1 -0.000017272 0.000015660 0.000025784 23 6 -0.000044646 0.000095900 0.000199912 24 1 -0.000059765 -0.000036573 0.000016385 25 6 0.000089461 0.000007217 0.000049127 26 1 -0.000031638 0.000030581 -0.000006379 27 1 0.000026337 0.000010540 -0.000037309 28 1 -0.000005289 -0.000062638 -0.000060144 29 6 -0.000020567 0.000001841 -0.000086880 30 1 0.000010729 -0.000013485 -0.000008730 31 1 0.000002495 -0.000013616 0.000007312 32 1 -0.000007048 -0.000004891 0.000011058 33 6 0.000040687 -0.000068077 -0.000011655 34 6 -0.000065003 0.000020187 0.000145574 35 6 -0.000026107 0.000005313 -0.000021022 36 1 0.000016558 0.000027782 -0.000031097 37 6 -0.000055703 -0.000049207 -0.000004127 38 1 0.000021738 0.000003875 -0.000010098 39 6 0.000065674 -0.000037999 -0.000004926 40 1 -0.000004419 0.000026004 0.000051697 41 6 0.000002631 0.000057280 -0.000018392 42 6 0.000138779 -0.000096418 -0.000059513 43 1 0.000059537 0.000071341 0.000010744 44 6 -0.000086140 0.000032347 -0.000027418 45 1 0.000046174 -0.000037631 0.000032402 46 1 -0.000041354 0.000014630 0.000008913 47 1 0.000078958 -0.000004219 -0.000111010 48 6 -0.000077721 0.000089965 0.000062146 49 1 -0.000022540 0.000024173 0.000005209 50 1 -0.000010397 -0.000030057 0.000010572 51 1 -0.000000924 0.000005546 -0.000039619 52 6 -0.000124930 0.000007453 0.000022235 53 1 -0.000010268 -0.000046388 0.000043310 54 6 0.000003850 0.000036962 -0.000031228 55 1 -0.000020359 -0.000060701 -0.000015825 56 1 0.000013236 0.000029158 -0.000010151 57 1 -0.000004734 0.000049804 0.000048915 58 6 0.000014731 0.000048951 0.000020647 59 1 0.000027009 -0.000014657 -0.000032206 60 1 0.000005356 -0.000015637 -0.000010840 61 1 0.000006606 -0.000026037 -0.000016979 62 6 -0.000002778 -0.000000999 0.000118274 63 6 -0.000051716 0.000002511 0.000040817 64 6 0.000019324 0.000002321 -0.000032476 65 1 -0.000011388 -0.000009673 -0.000010727 66 6 0.000012376 0.000022312 -0.000006506 67 1 0.000006498 -0.000007179 0.000006975 68 6 -0.000008513 -0.000041399 -0.000034551 69 1 -0.000003820 -0.000002620 -0.000008326 70 6 0.000005636 0.000019585 0.000011376 71 6 0.000049157 0.000014470 -0.000084642 72 1 0.000015250 0.000031040 -0.000069048 73 6 0.000004004 -0.000009542 -0.000032412 74 1 0.000052298 0.000008623 -0.000006109 75 1 -0.000026461 -0.000000379 0.000048624 76 1 0.000035040 -0.000046120 -0.000022849 77 6 0.000040883 -0.000018749 0.000099196 78 1 0.000021024 0.000079106 0.000039405 79 1 0.000011130 -0.000030863 0.000008805 80 1 -0.000015594 0.000009032 -0.000020568 81 6 0.000006789 -0.000084266 -0.000013081 82 1 -0.000069859 0.000026724 0.000037963 83 6 0.000089867 0.000061811 0.000110825 84 6 0.000018473 0.000017683 0.000061098 85 6 -0.000036155 -0.000080222 0.000013987 86 1 -0.000018417 0.000012903 -0.000019806 87 6 0.000023596 0.000070646 0.000058189 88 1 -0.000011965 -0.000008664 -0.000001962 89 6 -0.000035912 0.000061300 -0.000061340 90 1 0.000010812 -0.000003759 0.000036468 91 6 0.000058804 -0.000201489 -0.000152685 92 6 -0.000074351 -0.000035237 -0.000043500 93 1 -0.000026833 -0.000002121 -0.000070087 94 6 0.000023364 0.000000556 -0.000020406 95 1 -0.000015811 -0.000017089 0.000009657 96 1 -0.000014210 0.000001519 -0.000007500 97 1 -0.000001488 0.000016065 -0.000004312 98 6 0.000041418 0.000005106 0.000016358 99 1 -0.000014497 0.000017518 -0.000003537 100 1 0.000010189 -0.000002966 0.000003915 101 1 -0.000004425 0.000020885 -0.000002507 102 6 -0.000036621 0.000026855 0.000050097 103 1 0.000002834 0.000000217 -0.000059446 104 6 -0.000049629 0.000002420 0.000011624 105 1 0.000007879 -0.000019140 0.000020792 106 1 0.000003000 0.000016961 -0.000000911 107 1 0.000059230 -0.000032449 -0.000006850 108 6 0.000057167 -0.000076783 0.000001877 109 1 -0.000048350 0.000012083 0.000000224 110 1 0.000004026 0.000011146 0.000014099 111 1 0.000009471 0.000025819 -0.000024264 112 6 0.000048961 0.000033957 -0.000006277 113 1 -0.000007681 -0.000010127 -0.000015558 114 1 0.000006186 0.000017730 0.000008911 115 1 -0.000021746 -0.000004104 -0.000003661 116 6 -0.000017652 0.000026018 -0.000006904 117 1 0.000006317 -0.000000206 0.000008654 118 1 0.000006905 -0.000009520 0.000011197 119 1 -0.000005254 0.000008108 0.000005545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201489 RMS 0.000044809 Leave Link 716 at Sat Oct 7 11:56:43 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411829 RMS 0.000056465 Search for a local minimum. Step number 42 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56465D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -5.55D-06 DEPred=-5.30D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 3.0138D-01 1.2651D-01 Trust test= 1.05D+00 RLast= 4.22D-02 DXMaxT set to 1.79D-01 ITU= 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 ITU= 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00030 0.00220 0.00225 0.00227 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00233 0.00236 Eigenvalues --- 0.00237 0.00240 0.00243 0.00247 0.00257 Eigenvalues --- 0.00271 0.00274 0.00437 0.00480 0.00589 Eigenvalues --- 0.00666 0.00777 0.00876 0.01055 0.01139 Eigenvalues --- 0.01172 0.01201 0.01260 0.01286 0.01348 Eigenvalues --- 0.01375 0.01442 0.01552 0.01723 0.01816 Eigenvalues --- 0.01891 0.01950 0.02002 0.02073 0.02101 Eigenvalues --- 0.02112 0.02115 0.02126 0.02133 0.02135 Eigenvalues --- 0.02147 0.02153 0.02161 0.02164 0.02165 Eigenvalues --- 0.02182 0.02194 0.02198 0.02202 0.02228 Eigenvalues --- 0.02382 0.02565 0.02650 0.02839 0.03404 Eigenvalues --- 0.03626 0.03684 0.03713 0.03737 0.03767 Eigenvalues --- 0.03840 0.03869 0.03938 0.04336 0.04530 Eigenvalues --- 0.04784 0.04847 0.04875 0.04884 0.04901 Eigenvalues --- 0.04978 0.04996 0.05057 0.05281 0.05351 Eigenvalues --- 0.05358 0.05373 0.05377 0.05396 0.05410 Eigenvalues --- 0.05424 0.05439 0.05444 0.05455 0.05458 Eigenvalues --- 0.05460 0.05462 0.05464 0.05471 0.05481 Eigenvalues --- 0.05489 0.05510 0.05537 0.05538 0.05543 Eigenvalues --- 0.05547 0.05551 0.05557 0.05561 0.05576 Eigenvalues --- 0.05578 0.05581 0.05584 0.05586 0.05589 Eigenvalues --- 0.05596 0.05600 0.05624 0.05678 0.05702 Eigenvalues --- 0.05805 0.05949 0.06017 0.06223 0.07715 Eigenvalues --- 0.07814 0.08231 0.08980 0.11114 0.11802 Eigenvalues --- 0.12246 0.13257 0.14202 0.14481 0.14909 Eigenvalues --- 0.15263 0.15400 0.15607 0.15762 0.15835 Eigenvalues --- 0.15917 0.15929 0.15973 0.15993 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16006 Eigenvalues --- 0.16006 0.16007 0.16014 0.16016 0.16022 Eigenvalues --- 0.16026 0.16032 0.16038 0.16041 0.16051 Eigenvalues --- 0.16061 0.16085 0.16088 0.16100 0.16122 Eigenvalues --- 0.16169 0.16213 0.16301 0.16341 0.16506 Eigenvalues --- 0.16620 0.16852 0.17038 0.17103 0.17399 Eigenvalues --- 0.17748 0.17936 0.17969 0.18257 0.18313 Eigenvalues --- 0.18654 0.18907 0.19082 0.19118 0.19687 Eigenvalues --- 0.20265 0.20652 0.22043 0.22122 0.22145 Eigenvalues --- 0.22169 0.23348 0.23508 0.23541 0.23644 Eigenvalues --- 0.24009 0.24675 0.24699 0.24905 0.24927 Eigenvalues --- 0.25046 0.25298 0.25828 0.26426 0.26834 Eigenvalues --- 0.27855 0.28109 0.28115 0.28204 0.28284 Eigenvalues --- 0.28303 0.28360 0.28364 0.28393 0.28402 Eigenvalues --- 0.28408 0.28479 0.28534 0.28597 0.28623 Eigenvalues --- 0.28778 0.29045 0.29338 0.29541 0.29631 Eigenvalues --- 0.29784 0.30276 0.30403 0.30874 0.31171 Eigenvalues --- 0.32176 0.33011 0.33532 0.33704 0.33769 Eigenvalues --- 0.33782 0.33789 0.33792 0.33793 0.33796 Eigenvalues --- 0.33804 0.33808 0.33814 0.33817 0.33820 Eigenvalues --- 0.33830 0.33840 0.33845 0.33854 0.33868 Eigenvalues --- 0.33870 0.33881 0.33885 0.33889 0.33894 Eigenvalues --- 0.33896 0.33904 0.33914 0.33919 0.33922 Eigenvalues --- 0.33926 0.33932 0.33944 0.33951 0.33959 Eigenvalues --- 0.33977 0.33996 0.34033 0.34039 0.34042 Eigenvalues --- 0.34059 0.34088 0.34121 0.34133 0.34180 Eigenvalues --- 0.34204 0.34271 0.34313 0.34345 0.34398 Eigenvalues --- 0.34434 0.34535 0.34600 0.34665 0.34859 Eigenvalues --- 0.34910 0.34915 0.34919 0.34920 0.34921 Eigenvalues --- 0.34949 0.34992 0.35018 0.35046 0.35113 Eigenvalues --- 0.35141 0.35181 0.35222 0.35287 0.36329 Eigenvalues --- 0.37594 0.38198 0.38884 0.39224 0.39879 Eigenvalues --- 0.41139 0.42213 0.42699 0.42923 0.43140 Eigenvalues --- 0.44363 0.44903 0.45157 0.45250 0.45279 Eigenvalues --- 0.45435 0.45541 0.45635 0.45938 0.46585 Eigenvalues --- 0.46610 0.46802 0.46943 0.51357 0.57489 Eigenvalues --- 0.62475 0.66023 0.74608 0.84506 1.21119 Eigenvalues --- 2.40350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.44323564D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.27D-06 SmlDif= 1.00D-05 RMS Error= 0.2194867628D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20917 0.01487 0.29225 -0.21816 -0.29814 Iteration 1 RMS(Cart)= 0.03410892 RMS(Int)= 0.00018386 Iteration 2 RMS(Cart)= 0.00038889 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000199 ITry= 1 IFail=0 DXMaxC= 2.31D-01 DCOld= 1.00D+10 DXMaxT= 1.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78079 0.00002 -0.00208 -0.00413 -0.00621 4.77458 R2 3.78472 -0.00001 -0.00046 -0.00107 -0.00154 3.78318 R3 3.79606 -0.00009 0.00003 0.00044 0.00047 3.79653 R4 4.71991 0.00014 -0.00106 0.00139 0.00033 4.72024 R5 3.79637 0.00005 -0.00034 -0.00029 -0.00063 3.79574 R6 3.79860 -0.00005 0.00065 0.00163 0.00228 3.80089 R7 2.67861 0.00000 0.00000 0.00006 0.00006 2.67867 R8 2.68254 0.00006 -0.00008 -0.00016 -0.00024 2.68231 R9 2.65105 -0.00010 0.00013 -0.00015 -0.00002 2.65104 R10 2.88388 0.00002 0.00004 0.00006 0.00010 2.88398 R11 2.05666 0.00000 -0.00006 -0.00001 -0.00007 2.05659 R12 2.63212 0.00005 0.00001 0.00024 0.00025 2.63238 R13 2.05776 0.00000 -0.00001 -0.00001 -0.00002 2.05774 R14 2.63052 -0.00004 0.00001 -0.00012 -0.00011 2.63041 R15 2.05732 0.00000 0.00000 0.00012 0.00012 2.05744 R16 2.64925 0.00006 -0.00005 -0.00002 -0.00008 2.64917 R17 2.88760 0.00003 0.00018 0.00011 0.00029 2.88789 R18 2.07150 0.00002 0.00008 0.00014 0.00023 2.07173 R19 2.91414 -0.00002 0.00008 -0.00013 -0.00005 2.91409 R20 2.91297 0.00008 -0.00009 0.00033 0.00024 2.91321 R21 2.07490 0.00001 -0.00003 0.00009 0.00006 2.07496 R22 2.07548 0.00001 -0.00004 -0.00003 -0.00007 2.07541 R23 2.07389 0.00000 0.00000 0.00001 0.00001 2.07390 R24 2.07312 -0.00004 0.00001 -0.00023 -0.00022 2.07290 R25 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 R26 2.07654 0.00000 -0.00001 -0.00004 -0.00005 2.07649 R27 2.06710 -0.00005 0.00018 0.00025 0.00043 2.06752 R28 2.90837 -0.00001 -0.00001 -0.00016 -0.00017 2.90820 R29 2.91534 -0.00006 0.00020 0.00023 0.00043 2.91576 R30 2.07637 0.00003 -0.00010 0.00000 -0.00009 2.07628 R31 2.07558 -0.00003 0.00007 -0.00002 0.00005 2.07563 R32 2.06849 0.00006 -0.00017 -0.00003 -0.00020 2.06829 R33 2.07434 -0.00001 0.00001 0.00001 0.00002 2.07436 R34 2.07654 0.00001 -0.00005 -0.00004 -0.00009 2.07645 R35 2.07518 0.00001 -0.00002 -0.00006 -0.00008 2.07509 R36 2.68204 -0.00009 0.00009 -0.00006 0.00002 2.68206 R37 2.68112 -0.00009 -0.00018 -0.00026 -0.00044 2.68068 R38 2.65001 0.00000 -0.00004 -0.00020 -0.00024 2.64978 R39 2.88230 0.00009 -0.00028 -0.00024 -0.00052 2.88178 R40 2.05753 0.00001 -0.00002 0.00007 0.00005 2.05758 R41 2.63266 0.00008 -0.00006 0.00019 0.00013 2.63280 R42 2.05772 0.00000 0.00001 0.00000 0.00001 2.05773 R43 2.63048 0.00009 -0.00024 -0.00013 -0.00037 2.63011 R44 2.05689 0.00002 0.00001 0.00013 0.00014 2.05703 R45 2.64850 0.00002 0.00002 0.00008 0.00010 2.64860 R46 2.88998 -0.00001 0.00008 0.00003 0.00011 2.89009 R47 2.05908 0.00008 -0.00015 0.00015 0.00000 2.05908 R48 2.91001 0.00002 -0.00005 -0.00012 -0.00017 2.90984 R49 2.91302 -0.00011 0.00015 -0.00006 0.00009 2.91311 R50 2.07635 0.00002 0.00002 0.00017 0.00019 2.07654 R51 2.07534 0.00001 0.00001 0.00013 0.00014 2.07548 R52 2.06857 -0.00013 0.00021 -0.00017 0.00003 2.06861 R53 2.07269 -0.00002 0.00001 0.00011 0.00012 2.07281 R54 2.07689 -0.00002 0.00001 -0.00009 -0.00008 2.07680 R55 2.07562 0.00001 -0.00006 -0.00016 -0.00022 2.07540 R56 2.07528 -0.00005 -0.00004 -0.00027 -0.00031 2.07497 R57 2.91290 -0.00003 0.00004 0.00007 0.00011 2.91301 R58 2.91369 -0.00006 0.00028 0.00022 0.00050 2.91419 R59 2.07540 0.00006 -0.00008 0.00013 0.00005 2.07545 R60 2.07547 0.00001 0.00000 0.00003 0.00004 2.07551 R61 2.07089 -0.00003 0.00002 0.00018 0.00020 2.07109 R62 2.07333 -0.00003 0.00011 -0.00004 0.00006 2.07339 R63 2.07647 -0.00001 0.00000 -0.00001 0.00000 2.07647 R64 2.07617 0.00002 -0.00006 -0.00003 -0.00009 2.07608 R65 2.67795 0.00002 0.00005 0.00017 0.00022 2.67817 R66 2.68563 -0.00001 0.00008 0.00018 0.00026 2.68589 R67 2.65175 0.00003 -0.00007 -0.00012 -0.00019 2.65156 R68 2.88436 -0.00016 0.00034 -0.00015 0.00019 2.88456 R69 2.05645 0.00002 -0.00003 0.00002 -0.00001 2.05644 R70 2.62965 -0.00002 0.00005 -0.00003 0.00002 2.62967 R71 2.05780 0.00001 -0.00001 0.00002 0.00001 2.05780 R72 2.63072 -0.00005 0.00004 -0.00003 0.00002 2.63073 R73 2.05723 -0.00001 0.00004 0.00003 0.00007 2.05730 R74 2.64910 0.00002 -0.00002 0.00006 0.00005 2.64915 R75 2.88935 0.00002 0.00019 0.00006 0.00025 2.88960 R76 2.07062 -0.00003 0.00006 0.00000 0.00006 2.07067 R77 2.91447 0.00004 -0.00018 -0.00035 -0.00054 2.91394 R78 2.91245 -0.00013 0.00005 -0.00044 -0.00039 2.91206 R79 2.07553 0.00003 -0.00009 0.00001 -0.00008 2.07545 R80 2.07154 0.00001 0.00001 -0.00001 -0.00001 2.07153 R81 2.07093 -0.00001 -0.00001 0.00010 0.00009 2.07101 R82 2.07224 0.00007 -0.00004 0.00012 0.00008 2.07232 R83 2.07273 0.00000 0.00004 0.00019 0.00022 2.07295 R84 2.07599 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3.08375 D249 -0.04080 0.00001 -0.00055 0.00008 -0.00047 -0.04127 D250 -2.09616 -0.00002 -0.00038 0.00000 -0.00038 -2.09654 D251 1.99969 0.00001 -0.00039 0.00089 0.00050 2.00019 D252 3.14090 0.00007 -0.00024 0.00101 0.00077 -3.14151 D253 1.08555 0.00004 -0.00007 0.00092 0.00086 1.08641 D254 -1.10179 0.00007 -0.00007 0.00182 0.00174 -1.10005 D255 3.13532 0.00001 -0.00002 0.00036 0.00034 3.13565 D256 -0.01513 0.00000 0.00014 -0.00008 0.00006 -0.01507 D257 -0.01215 -0.00002 0.00047 0.00009 0.00056 -0.01159 D258 3.12059 -0.00004 0.00063 -0.00035 0.00029 3.12088 D259 -3.12421 -0.00001 0.00027 -0.00016 0.00011 -3.12410 D260 0.02321 0.00002 -0.00038 0.00028 -0.00011 0.02311 D261 0.00855 -0.00002 0.00043 -0.00060 -0.00017 0.00838 D262 -3.12722 0.00000 -0.00022 -0.00016 -0.00038 -3.12760 D263 0.00299 -0.00001 0.00018 -0.00013 0.00005 0.00304 D264 -3.09216 -0.00002 0.00027 0.00005 0.00032 -3.09184 D265 -3.13274 0.00001 -0.00047 0.00031 -0.00016 -3.13290 D266 0.05529 0.00000 -0.00039 0.00049 0.00011 0.05540 D267 0.62111 -0.00001 -0.00002 0.00280 0.00279 0.62390 D268 -1.40847 0.00002 0.00001 0.00320 0.00321 -1.40526 D269 2.69259 -0.00002 -0.00011 0.00301 0.00290 2.69549 D270 -2.56821 0.00000 -0.00010 0.00261 0.00251 -2.56570 D271 1.68540 0.00004 -0.00007 0.00301 0.00293 1.68833 D272 -0.49673 0.00000 -0.00019 0.00282 0.00263 -0.49410 D273 -1.05911 0.00003 0.00142 0.00236 0.00377 -1.05534 D274 3.13718 0.00003 0.00143 0.00250 0.00393 3.14111 D275 1.04865 0.00003 0.00154 0.00240 0.00393 1.05259 D276 -3.13286 -0.00002 0.00153 0.00234 0.00386 -3.12900 D277 1.06344 -0.00002 0.00154 0.00248 0.00402 1.06746 D278 -1.02509 -0.00002 0.00165 0.00238 0.00402 -1.02107 D279 1.12124 -0.00001 0.00151 0.00205 0.00356 1.12480 D280 -0.96565 -0.00001 0.00153 0.00219 0.00372 -0.96193 D281 -3.05418 -0.00001 0.00164 0.00209 0.00372 -3.05045 D282 -0.98675 0.00000 0.00097 0.00312 0.00409 -0.98266 D283 -3.08016 -0.00001 0.00102 0.00309 0.00411 -3.07605 D284 1.11028 0.00000 0.00104 0.00327 0.00431 1.11459 D285 1.07163 0.00001 0.00099 0.00348 0.00447 1.07610 D286 -1.02179 0.00001 0.00104 0.00345 0.00450 -1.01729 D287 -3.11453 0.00001 0.00107 0.00363 0.00470 -3.10983 D288 3.09945 -0.00001 0.00081 0.00339 0.00420 3.10366 D289 1.00604 -0.00001 0.00086 0.00336 0.00422 1.01027 D290 -1.08671 -0.00001 0.00088 0.00355 0.00443 -1.08228 D291 -1.11544 0.00000 0.00072 0.00138 0.00210 -1.11333 D292 3.07439 -0.00001 0.00044 0.00082 0.00126 3.07565 D293 0.97207 -0.00001 0.00060 0.00100 0.00160 0.97367 D294 3.13231 0.00003 0.00053 0.00120 0.00172 3.13404 D295 1.03895 0.00002 0.00024 0.00063 0.00088 1.03983 D296 -1.06336 0.00002 0.00040 0.00082 0.00122 -1.06215 D297 1.10843 -0.00001 0.00058 0.00143 0.00201 1.11044 D298 -0.98493 -0.00002 0.00030 0.00087 0.00117 -0.98377 D299 -3.08725 -0.00002 0.00045 0.00105 0.00151 -3.08575 D300 -0.90673 0.00001 0.00150 0.00155 0.00305 -0.90368 D301 -3.00328 0.00000 0.00168 0.00141 0.00309 -3.00018 D302 1.20680 -0.00001 0.00155 0.00119 0.00274 1.20954 D303 1.17405 -0.00001 0.00178 0.00219 0.00397 1.17802 D304 -0.92250 -0.00002 0.00197 0.00205 0.00402 -0.91848 D305 -2.99561 -0.00002 0.00183 0.00183 0.00366 -2.99194 D306 -3.08069 0.00000 0.00193 0.00187 0.00380 -3.07689 D307 1.10594 -0.00001 0.00212 0.00173 0.00385 1.10979 D308 -0.96716 -0.00001 0.00198 0.00151 0.00349 -0.96367 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.231137 0.001800 NO RMS Displacement 0.034135 0.001200 NO Predicted change in Energy=-1.055937D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 11:56:52 2017, MaxMem= 2147483648 cpu: 58.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.39D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.889455 -0.434422 0.726363 2 33 0 -1.778280 -0.015306 0.566324 3 32 0 0.060958 -0.636279 -1.005557 4 6 0 3.618679 -1.338918 0.279636 5 6 0 3.694658 -2.498037 -0.532734 6 6 0 4.959241 -3.010525 -0.858656 7 1 0 5.023774 -3.881022 -1.508635 8 6 0 6.126820 -2.438522 -0.358652 9 1 0 7.098745 -2.849125 -0.627882 10 6 0 6.036426 -1.360586 0.517375 11 1 0 6.940818 -0.939171 0.953108 12 6 0 4.797157 -0.802865 0.861511 13 6 0 2.472464 -3.227984 -1.082743 14 1 0 1.577965 -2.850053 -0.573886 15 6 0 2.513348 -4.741952 -0.792559 16 1 0 3.328759 -5.236786 -1.336523 17 1 0 1.568409 -5.202048 -1.111272 18 1 0 2.651911 -4.931461 0.279499 19 6 0 2.296097 -2.968740 -2.592122 20 1 0 2.188552 -1.898015 -2.804818 21 1 0 1.400710 -3.483341 -2.966608 22 1 0 3.169391 -3.340260 -3.145985 23 6 0 4.803127 0.318063 1.900212 24 1 0 3.770789 0.626782 2.089938 25 6 0 5.569540 1.563299 1.420242 26 1 0 6.624698 1.320272 1.233794 27 1 0 5.530544 2.347640 2.188173 28 1 0 5.133745 1.959752 0.497844 29 6 0 5.359658 -0.191418 3.246100 30 1 0 4.790725 -1.060541 3.600912 31 1 0 5.297678 0.603314 4.002366 32 1 0 6.412477 -0.488044 3.149195 33 6 0 2.305996 1.456028 0.188848 34 6 0 2.942883 1.791841 -1.034254 35 6 0 3.253333 3.136183 -1.284317 36 1 0 3.753351 3.394055 -2.216530 37 6 0 2.940292 4.139053 -0.369271 38 1 0 3.203264 5.174988 -0.577584 39 6 0 2.261990 3.807646 0.799988 40 1 0 1.980450 4.591258 1.501122 41 6 0 1.916870 2.480458 1.089634 42 6 0 3.295779 0.780975 -2.120144 43 1 0 2.976956 -0.207080 -1.789433 44 6 0 4.813279 0.706807 -2.370623 45 1 0 5.197295 1.669878 -2.734652 46 1 0 5.028189 -0.056376 -3.130636 47 1 0 5.347728 0.439569 -1.453439 48 6 0 2.537778 1.079084 -3.428937 49 1 0 1.454030 1.034613 -3.265649 50 1 0 2.805056 0.336529 -4.193770 51 1 0 2.791615 2.075069 -3.815905 52 6 0 1.131747 2.221834 2.376361 53 1 0 0.857759 1.159174 2.413128 54 6 0 -0.186238 3.020549 2.410722 55 1 0 0.006394 4.101757 2.420873 56 1 0 -0.753691 2.767995 3.316536 57 1 0 -0.810822 2.793303 1.539280 58 6 0 1.988893 2.520103 3.623152 59 1 0 2.901606 1.911264 3.633055 60 1 0 1.419695 2.307211 4.538629 61 1 0 2.285186 3.577855 3.641091 62 6 0 -2.997184 1.479539 0.005725 63 6 0 -2.612073 2.514726 -0.882315 64 6 0 -3.585013 3.428912 -1.314140 65 1 0 -3.298742 4.203236 -2.023154 66 6 0 -4.895840 3.371467 -0.850592 67 1 0 -5.636956 4.085788 -1.205965 68 6 0 -5.240010 2.412969 0.098533 69 1 0 -6.249238 2.393881 0.506344 70 6 0 -4.308463 1.469555 0.553976 71 6 0 -1.192240 2.714215 -1.406056 72 1 0 -0.511364 2.054954 -0.856093 73 6 0 -0.690096 4.152684 -1.168593 74 1 0 -1.249889 4.876525 -1.775973 75 1 0 0.369430 4.217354 -1.442262 76 1 0 -0.791891 4.435214 -0.114608 77 6 0 -1.089432 2.358632 -2.901934 78 1 0 -1.288687 1.294549 -3.076892 79 1 0 -0.082547 2.584787 -3.273892 80 1 0 -1.815012 2.945043 -3.482152 81 6 0 -4.767161 0.533987 1.673118 82 1 0 -3.940760 -0.126703 1.949087 83 6 0 -2.961615 -1.570167 0.089225 84 6 0 -3.564861 -1.682707 -1.185195 85 6 0 -4.428787 -2.762748 -1.428390 86 1 0 -4.904758 -2.845867 -2.404071 87 6 0 -4.678726 -3.722706 -0.454264 88 1 0 -5.356229 -4.550341 -0.659549 89 6 0 -4.047739 -3.626423 0.786058 90 1 0 -4.235904 -4.390151 1.536499 91 6 0 -3.185278 -2.562652 1.079785 92 6 0 -3.298367 -0.729345 -2.344232 93 1 0 -2.615788 0.048401 -2.002004 94 6 0 -4.575811 -0.016798 -2.824384 95 1 0 -5.322125 -0.742550 -3.175317 96 1 0 -4.337220 0.658263 -3.657361 97 1 0 -5.015230 0.575810 -2.014712 98 6 0 -2.595022 -1.463557 -3.503519 99 1 0 -1.665141 -1.935184 -3.155575 100 1 0 -2.348435 -0.752583 -4.304291 101 1 0 -3.239182 -2.246750 -3.924853 102 6 0 -2.461810 -2.525207 2.424025 103 1 0 -2.352934 -1.470446 2.717189 104 6 0 -1.037818 -3.102325 2.261496 105 1 0 -1.094113 -4.161963 1.975005 106 1 0 -0.477420 -3.022191 3.203404 107 1 0 -0.481594 -2.566718 1.480601 108 6 0 -3.202456 -3.229679 3.573040 109 1 0 -4.238072 -2.874774 3.657068 110 1 0 -2.684642 -3.028525 4.519847 111 1 0 -3.221963 -4.319034 3.433386 112 6 0 -5.944511 -0.359672 1.244763 113 1 0 -6.236280 -1.020429 2.072322 114 1 0 -5.671810 -0.980771 0.385397 115 1 0 -6.816379 0.251995 0.974799 116 6 0 -5.114655 1.343626 2.940805 117 1 0 -4.261375 1.957102 3.258666 118 1 0 -5.383064 0.660950 3.758987 119 1 0 -5.966947 2.011919 2.759680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760198 0.0417144 0.0369641 Leave Link 202 at Sat Oct 7 11:56:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10998.3395323599 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343076454 Hartrees. Nuclear repulsion after empirical dispersion term = 10998.0052247145 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 11:56:53 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.78D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.81D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8398612673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1516 1516 1528 1534 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 12:04:19 2017, MaxMem= 2147483648 cpu: 3559.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 12:04:19 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000460 -0.000870 0.001218 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26382593746 Leave Link 401 at Sat Oct 7 12:05:01 2017, MaxMem= 2147483648 cpu: 336.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22090986149 DIIS: error= 6.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22090986149 IErMin= 1 ErrMin= 6.09D-04 ErrMax= 6.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 8.29D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=3.44D-03 OVMax= 8.76D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.04D-05 CP: 1.00D+00 E= -8421.22415188909 Delta-E= -0.003242027604 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22415188909 IErMin= 2 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 8.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01 0.988D+00 Coeff: 0.122D-01 0.988D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=4.04D-03 DE=-3.24D-03 OVMax= 1.27D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 9.63D-01 E= -8421.22392229592 Delta-E= 0.000229593177 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22415188909 IErMin= 2 ErrMin= 6.31D-05 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-04 BMatP= 1.13D-04 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: -0.185D-02 0.738D+00 0.264D+00 Coeff-En: 0.000D+00 0.819D+00 0.181D+00 Coeff: -0.774D-03 0.785D+00 0.216D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.88D-03 DE= 2.30D-04 OVMax= 1.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.71D-06 CP: 1.00D+00 9.85D-01 4.03D-01 E= -8421.22417894296 Delta-E= -0.000256647039 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22417894296 IErMin= 4 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.474D+00 0.115D+00 0.413D+00 Coeff: -0.189D-02 0.474D+00 0.115D+00 0.413D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=8.87D-04 DE=-2.57D-04 OVMax= 4.08D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22602498572 Delta-E= -0.001846042764 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22602498572 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=8.87D-04 DE=-1.85D-03 OVMax= 1.63D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -8421.22594945310 Delta-E= 0.000075532615 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22602498572 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 5.70D-05 IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 Coeff-Com: 0.734D+00 0.266D+00 Coeff-En: 0.845D+00 0.155D+00 Coeff: 0.797D+00 0.203D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.79D-06 MaxDP=2.99D-03 DE= 7.55D-05 OVMax= 1.58D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.85D-06 CP: 1.00D+00 8.21D-01 E= -8421.22603679955 Delta-E= -0.000087346449 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22603679955 IErMin= 3 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 5.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-01 0.131D+00 0.799D+00 Coeff: 0.699D-01 0.131D+00 0.799D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=7.19D-04 DE=-8.73D-05 OVMax= 3.32D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 8.70D-01 8.38D-01 E= -8421.22603588390 Delta-E= 0.000000915657 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22603679955 IErMin= 3 ErrMin= 2.01D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.812D-01 0.616D+00 0.305D+00 Coeff: -0.218D-02 0.812D-01 0.616D+00 0.305D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=5.20D-04 DE= 9.16D-07 OVMax= 1.31D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 8.66D-01 9.05D-01 4.23D-01 E= -8421.22603931362 Delta-E= -0.000003429723 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22603931362 IErMin= 5 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-02 0.436D-01 0.331D+00 0.196D+00 0.434D+00 Coeff: -0.482D-02 0.436D-01 0.331D+00 0.196D+00 0.434D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=3.89D-05 DE=-3.43D-06 OVMax= 1.48D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 8.68D-01 9.00D-01 4.46D-01 8.82D-01 E= -8421.22603938625 Delta-E= -0.000000072632 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22603938625 IErMin= 6 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-08 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.141D-01 0.104D+00 0.791D-01 0.326D+00 0.480D+00 Coeff: -0.302D-02 0.141D-01 0.104D+00 0.791D-01 0.326D+00 0.480D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.49D-05 DE=-7.26D-08 OVMax= 4.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.16D-08 CP: 1.00D+00 8.69D-01 9.00D-01 4.54D-01 9.12D-01 CP: 9.04D-01 E= -8421.22603940279 Delta-E= -0.000000016535 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22603940279 IErMin= 7 ErrMin= 8.89D-07 ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 6.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.216D-02 0.144D-01 0.203D-01 0.142D+00 0.313D+00 Coeff-Com: 0.509D+00 Coeff: -0.116D-02 0.216D-02 0.144D-01 0.203D-01 0.142D+00 0.313D+00 Coeff: 0.509D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=1.43D-05 DE=-1.65D-08 OVMax= 3.37D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 8.69D-01 9.02D-01 4.60D-01 9.33D-01 CP: 9.33D-01 8.80D-01 E= -8421.22603940587 Delta-E= -0.000000003081 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22603940587 IErMin= 8 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03-0.670D-03-0.638D-02 0.184D-02 0.473D-01 0.143D+00 Coeff-Com: 0.362D+00 0.453D+00 Coeff: -0.337D-03-0.670D-03-0.638D-02 0.184D-02 0.473D-01 0.143D+00 Coeff: 0.362D+00 0.453D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=6.36D-06 DE=-3.08D-09 OVMax= 1.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 8.70D-01 9.01D-01 4.61D-01 9.45D-01 CP: 9.50D-01 9.12D-01 8.14D-01 E= -8421.22603940575 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22603940587 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04-0.926D-03-0.775D-02-0.254D-02 0.856D-02 0.472D-01 Coeff-Com: 0.174D+00 0.326D+00 0.456D+00 Coeff: -0.269D-04-0.926D-03-0.775D-02-0.254D-02 0.856D-02 0.472D-01 Coeff: 0.174D+00 0.326D+00 0.456D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.26D-09 MaxDP=2.21D-06 DE= 1.16D-10 OVMax= 3.31D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.64D-09 CP: 1.00D+00 8.70D-01 9.01D-01 4.62D-01 9.47D-01 CP: 9.60D-01 9.28D-01 8.39D-01 7.69D-01 E= -8421.22603940456 Delta-E= 0.000000001193 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -8421.22603940587 IErMin=10 ErrMin= 9.61D-08 ErrMax= 9.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.501D-03-0.409D-02-0.227D-02-0.526D-02-0.460D-03 Coeff-Com: 0.405D-01 0.131D+00 0.350D+00 0.491D+00 Coeff: 0.548D-04-0.501D-03-0.409D-02-0.227D-02-0.526D-02-0.460D-03 Coeff: 0.405D-01 0.131D+00 0.350D+00 0.491D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=1.36D-06 DE= 1.19D-09 OVMax= 1.80D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.13D-09 CP: 1.00D+00 8.70D-01 9.02D-01 4.62D-01 9.49D-01 CP: 9.64D-01 9.36D-01 8.60D-01 8.76D-01 8.12D-01 E= -8421.22603940562 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -8421.22603940587 IErMin=11 ErrMin= 3.96D-08 ErrMax= 3.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 8.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.155D-03-0.133D-02-0.111D-02-0.586D-02-0.113D-01 Coeff-Com: -0.105D-01 0.210D-01 0.152D+00 0.356D+00 0.502D+00 Coeff: 0.497D-04-0.155D-03-0.133D-02-0.111D-02-0.586D-02-0.113D-01 Coeff: -0.105D-01 0.210D-01 0.152D+00 0.356D+00 0.502D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.98D-09 MaxDP=3.22D-07 DE=-1.06D-09 OVMax= 8.44D-07 SCF Done: E(UB97D) = -8421.22603941 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403785059183D+03 PE=-4.200318251282D+04 EE= 1.418016618951D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 12:21:20 2017, MaxMem= 2147483648 cpu: 7795.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 12:21:22 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 12:21:22 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 12:23:18 2017, MaxMem= 2147483648 cpu: 927.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.02271142D-01 1.18545644D-01-1.62566316D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000170114 -0.000075296 0.000035636 2 33 0.000055829 0.000183334 -0.000076702 3 32 -0.000211565 -0.000068099 -0.000095891 4 6 0.000099690 -0.000045974 0.000042216 5 6 -0.000221891 0.000175475 0.000135496 6 6 0.000121891 -0.000106545 -0.000105536 7 1 0.000005313 0.000006322 -0.000017450 8 6 0.000003050 -0.000017815 0.000080872 9 1 -0.000001040 0.000014962 -0.000017473 10 6 -0.000102504 0.000133742 -0.000012010 11 1 0.000016299 0.000037875 -0.000034336 12 6 -0.000130316 -0.000147210 0.000031917 13 6 0.000029408 -0.000042502 -0.000011527 14 1 -0.000034866 -0.000069913 -0.000062580 15 6 -0.000017784 -0.000026318 0.000032800 16 1 -0.000027534 -0.000031737 0.000007521 17 1 0.000006785 0.000028025 -0.000010270 18 1 -0.000015649 -0.000000280 -0.000005608 19 6 0.000105671 0.000020736 0.000000279 20 1 -0.000009404 -0.000021555 -0.000069969 21 1 0.000002612 0.000022366 0.000025049 22 1 -0.000020562 0.000030650 0.000001974 23 6 0.000133685 0.000275345 0.000285619 24 1 -0.000103713 -0.000158098 -0.000004460 25 6 0.000127977 0.000038005 0.000133565 26 1 -0.000070630 -0.000049299 0.000001614 27 1 0.000018849 0.000024759 -0.000049907 28 1 0.000042530 -0.000131353 -0.000076366 29 6 0.000002735 -0.000014063 -0.000165833 30 1 0.000016091 -0.000030344 -0.000020563 31 1 0.000006657 -0.000017875 0.000038344 32 1 -0.000016455 -0.000002667 -0.000036021 33 6 0.000133956 -0.000044881 -0.000002588 34 6 -0.000129984 0.000084216 0.000138157 35 6 -0.000079621 -0.000047138 -0.000014055 36 1 0.000043067 0.000035358 -0.000004522 37 6 -0.000029634 -0.000053974 -0.000016678 38 1 -0.000001027 0.000003237 0.000004797 39 6 0.000145229 -0.000079343 -0.000027420 40 1 -0.000003830 0.000040246 0.000036322 41 6 0.000046339 -0.000039394 0.000061748 42 6 0.000190834 -0.000068180 -0.000163596 43 1 0.000101203 0.000102982 0.000061489 44 6 -0.000191468 0.000006544 -0.000098464 45 1 0.000067354 -0.000010202 0.000037241 46 1 -0.000057086 -0.000008389 0.000037637 47 1 0.000088481 -0.000000788 -0.000183336 48 6 -0.000030059 0.000109276 0.000164847 49 1 -0.000065648 0.000014614 0.000047532 50 1 -0.000038151 -0.000032365 0.000025045 51 1 0.000014087 -0.000010442 -0.000094575 52 6 -0.000329969 0.000086225 0.000134092 53 1 -0.000060139 -0.000095414 0.000083243 54 6 0.000012332 0.000016803 -0.000164052 55 1 -0.000009753 -0.000085693 -0.000004061 56 1 0.000036062 0.000080203 0.000006479 57 1 -0.000055184 0.000088784 0.000044463 58 6 0.000075566 0.000041533 0.000018591 59 1 -0.000029290 0.000033356 -0.000122398 60 1 0.000018660 -0.000038717 -0.000039945 61 1 0.000006047 -0.000048398 0.000015391 62 6 0.000093791 -0.000016852 0.000155636 63 6 -0.000019532 0.000048278 0.000091535 64 6 0.000084665 -0.000022964 -0.000031261 65 1 0.000022095 0.000034300 0.000003768 66 6 0.000055038 0.000042904 -0.000002151 67 1 0.000012730 0.000001475 0.000009507 68 6 0.000000082 -0.000055892 -0.000082649 69 1 -0.000022439 -0.000019481 -0.000004476 70 6 -0.000040865 -0.000006618 -0.000057457 71 6 0.000111789 0.000170886 -0.000106012 72 1 0.000013195 0.000085667 -0.000068269 73 6 -0.000138794 -0.000107031 -0.000063435 74 1 0.000037528 0.000024914 0.000000310 75 1 -0.000036582 0.000022364 0.000103826 76 1 0.000004133 -0.000109107 -0.000037004 77 6 0.000004996 -0.000036840 0.000116686 78 1 0.000030300 0.000055440 0.000021374 79 1 0.000045844 -0.000006033 -0.000031199 80 1 -0.000036170 -0.000011443 -0.000003046 81 6 -0.000014728 -0.000179979 -0.000003528 82 1 -0.000085596 0.000022570 0.000006514 83 6 0.000083743 0.000040904 0.000084155 84 6 -0.000026454 -0.000002148 0.000099445 85 6 0.000014848 -0.000084313 0.000014934 86 1 -0.000034962 0.000026353 -0.000042466 87 6 0.000023699 0.000058606 0.000027582 88 1 -0.000008735 -0.000018714 0.000004722 89 6 -0.000038963 0.000081010 -0.000034562 90 1 0.000014159 -0.000001638 0.000031208 91 6 0.000191810 -0.000277002 -0.000143105 92 6 -0.000037229 -0.000116725 -0.000033457 93 1 -0.000038281 0.000034981 -0.000114902 94 6 0.000018297 -0.000004172 -0.000040498 95 1 -0.000014652 -0.000022142 -0.000003581 96 1 -0.000026335 0.000015884 0.000010624 97 1 0.000005094 0.000029238 0.000049608 98 6 0.000033921 -0.000028543 0.000082944 99 1 -0.000043914 0.000061415 -0.000028930 100 1 0.000013531 -0.000005955 0.000003506 101 1 0.000004114 0.000057633 0.000008558 102 6 -0.000197101 0.000014861 0.000045493 103 1 0.000041050 -0.000014929 -0.000145052 104 6 -0.000060206 -0.000018514 0.000059783 105 1 -0.000003402 -0.000012951 0.000031520 106 1 0.000060950 0.000029428 -0.000001886 107 1 0.000050030 0.000027762 0.000022144 108 6 0.000076153 -0.000055630 0.000030245 109 1 -0.000085797 0.000018212 0.000051146 110 1 0.000015374 0.000006756 0.000009123 111 1 0.000010922 0.000039971 -0.000078359 112 6 0.000075104 0.000102654 0.000010395 113 1 -0.000012672 -0.000007292 -0.000025772 114 1 -0.000016292 0.000035632 -0.000026891 115 1 -0.000042239 0.000008889 0.000013365 116 6 -0.000024336 0.000045656 -0.000010758 117 1 0.000010220 0.000000274 0.000022885 118 1 0.000003956 -0.000022615 0.000035082 119 1 -0.000006534 0.000005891 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329969 RMS 0.000074398 Leave Link 716 at Sat Oct 7 12:23:18 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646854 RMS 0.000090294 Search for a local minimum. Step number 43 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90294D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.15D-05 DEPred=-1.06D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.0138D-01 3.5219D-01 Trust test= 1.09D+00 RLast= 1.17D-01 DXMaxT set to 3.01D-01 ITU= 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 ITU= 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00013 0.00212 0.00225 0.00227 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00234 0.00236 Eigenvalues --- 0.00237 0.00239 0.00243 0.00247 0.00255 Eigenvalues --- 0.00268 0.00280 0.00426 0.00464 0.00585 Eigenvalues --- 0.00733 0.00818 0.00897 0.01017 0.01147 Eigenvalues --- 0.01167 0.01205 0.01280 0.01286 0.01343 Eigenvalues --- 0.01376 0.01451 0.01597 0.01739 0.01819 Eigenvalues --- 0.01886 0.01943 0.02021 0.02077 0.02102 Eigenvalues --- 0.02111 0.02115 0.02125 0.02131 0.02137 Eigenvalues --- 0.02146 0.02154 0.02161 0.02163 0.02167 Eigenvalues --- 0.02183 0.02195 0.02201 0.02205 0.02293 Eigenvalues --- 0.02412 0.02611 0.02716 0.02832 0.03419 Eigenvalues --- 0.03647 0.03685 0.03724 0.03744 0.03806 Eigenvalues --- 0.03859 0.03878 0.03954 0.04309 0.04610 Eigenvalues --- 0.04767 0.04839 0.04871 0.04885 0.04910 Eigenvalues --- 0.04993 0.05036 0.05039 0.05243 0.05341 Eigenvalues --- 0.05359 0.05372 0.05391 0.05403 0.05423 Eigenvalues --- 0.05428 0.05442 0.05446 0.05456 0.05456 Eigenvalues --- 0.05461 0.05463 0.05467 0.05478 0.05489 Eigenvalues --- 0.05508 0.05513 0.05537 0.05539 0.05540 Eigenvalues --- 0.05549 0.05551 0.05558 0.05561 0.05576 Eigenvalues --- 0.05578 0.05580 0.05588 0.05589 0.05590 Eigenvalues --- 0.05597 0.05609 0.05628 0.05692 0.05709 Eigenvalues --- 0.05821 0.05990 0.06089 0.06207 0.07640 Eigenvalues --- 0.07861 0.08257 0.08968 0.11051 0.11667 Eigenvalues --- 0.12376 0.13300 0.14392 0.14491 0.15036 Eigenvalues --- 0.15246 0.15340 0.15630 0.15773 0.15809 Eigenvalues --- 0.15913 0.15941 0.15977 0.15992 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16006 Eigenvalues --- 0.16006 0.16008 0.16014 0.16022 0.16024 Eigenvalues --- 0.16028 0.16036 0.16039 0.16047 0.16058 Eigenvalues --- 0.16069 0.16079 0.16090 0.16111 0.16149 Eigenvalues --- 0.16185 0.16228 0.16317 0.16397 0.16517 Eigenvalues --- 0.16636 0.16777 0.17074 0.17328 0.17564 Eigenvalues --- 0.17822 0.17986 0.18036 0.18269 0.18513 Eigenvalues --- 0.18642 0.19080 0.19127 0.19414 0.19578 Eigenvalues --- 0.20728 0.21246 0.22006 0.22123 0.22145 Eigenvalues --- 0.22177 0.23183 0.23510 0.23537 0.23636 Eigenvalues --- 0.23981 0.24648 0.24738 0.24902 0.24944 Eigenvalues --- 0.25028 0.25272 0.25762 0.26336 0.26889 Eigenvalues --- 0.27937 0.28111 0.28164 0.28220 0.28264 Eigenvalues --- 0.28289 0.28346 0.28380 0.28397 0.28405 Eigenvalues --- 0.28418 0.28473 0.28538 0.28599 0.28647 Eigenvalues --- 0.28792 0.29175 0.29491 0.29548 0.29644 Eigenvalues --- 0.29881 0.30308 0.30453 0.31052 0.31215 Eigenvalues --- 0.31904 0.33212 0.33591 0.33711 0.33769 Eigenvalues --- 0.33783 0.33789 0.33793 0.33793 0.33796 Eigenvalues --- 0.33802 0.33807 0.33814 0.33818 0.33818 Eigenvalues --- 0.33830 0.33840 0.33848 0.33863 0.33868 Eigenvalues --- 0.33873 0.33881 0.33887 0.33890 0.33894 Eigenvalues --- 0.33896 0.33906 0.33911 0.33916 0.33922 Eigenvalues --- 0.33926 0.33934 0.33942 0.33950 0.33974 Eigenvalues --- 0.33990 0.34014 0.34035 0.34043 0.34053 Eigenvalues --- 0.34078 0.34091 0.34119 0.34168 0.34192 Eigenvalues --- 0.34244 0.34283 0.34328 0.34347 0.34394 Eigenvalues --- 0.34425 0.34519 0.34636 0.34734 0.34841 Eigenvalues --- 0.34914 0.34916 0.34920 0.34920 0.34922 Eigenvalues --- 0.34954 0.34984 0.35022 0.35056 0.35120 Eigenvalues --- 0.35138 0.35161 0.35226 0.35309 0.36620 Eigenvalues --- 0.37694 0.38472 0.39076 0.39216 0.40306 Eigenvalues --- 0.41124 0.42365 0.42782 0.42848 0.43109 Eigenvalues --- 0.44722 0.45022 0.45161 0.45247 0.45275 Eigenvalues --- 0.45435 0.45540 0.45646 0.46238 0.46551 Eigenvalues --- 0.46628 0.46771 0.46962 0.52577 0.61924 Eigenvalues --- 0.64526 0.70633 0.75741 0.93628 1.23791 Eigenvalues --- 2.41932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-7.33735288D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.12D-05 SmlDif= 1.00D-05 RMS Error= 0.3240954152D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04453 0.82425 -0.28211 -0.04500 -0.54168 Iteration 1 RMS(Cart)= 0.09447037 RMS(Int)= 0.00147644 Iteration 2 RMS(Cart)= 0.00324769 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00001279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 ITry= 1 IFail=0 DXMaxC= 6.65D-01 DCOld= 1.00D+10 DXMaxT= 3.01D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77458 0.00012 -0.00370 -0.01406 -0.01776 4.75681 R2 3.78318 -0.00002 -0.00111 -0.00309 -0.00421 3.77897 R3 3.79653 -0.00010 0.00092 0.00103 0.00196 3.79849 R4 4.72024 0.00011 -0.00034 0.00126 0.00092 4.72116 R5 3.79574 0.00001 -0.00093 -0.00093 -0.00185 3.79389 R6 3.80089 -0.00008 0.00177 0.00511 0.00688 3.80776 R7 2.67867 0.00004 0.00007 0.00018 0.00025 2.67891 R8 2.68231 0.00010 -0.00024 -0.00023 -0.00047 2.68183 R9 2.65104 -0.00013 -0.00001 -0.00007 -0.00008 2.65096 R10 2.88398 0.00001 -0.00001 0.00019 0.00017 2.88415 R11 2.05659 0.00002 -0.00004 -0.00012 -0.00016 2.05644 R12 2.63238 0.00000 0.00019 0.00048 0.00066 2.63304 R13 2.05774 0.00001 -0.00002 -0.00004 -0.00006 2.05768 R14 2.63041 -0.00001 -0.00007 -0.00020 -0.00027 2.63015 R15 2.05744 -0.00005 0.00006 0.00028 0.00034 2.05778 R16 2.64917 0.00014 -0.00004 -0.00026 -0.00030 2.64887 R17 2.88789 0.00011 0.00033 0.00041 0.00074 2.88863 R18 2.07173 -0.00005 0.00018 0.00041 0.00059 2.07231 R19 2.91409 -0.00002 -0.00010 -0.00016 -0.00026 2.91383 R20 2.91321 0.00006 0.00011 0.00049 0.00059 2.91380 R21 2.07496 0.00001 0.00006 0.00014 0.00020 2.07516 R22 2.07541 0.00003 -0.00009 -0.00012 -0.00020 2.07521 R23 2.07390 -0.00001 -0.00001 0.00001 0.00000 2.07391 R24 2.07290 0.00003 -0.00017 -0.00041 -0.00057 2.07233 R25 2.07592 0.00001 -0.00001 -0.00003 -0.00005 2.07588 R26 2.07649 0.00002 -0.00004 -0.00007 -0.00011 2.07639 R27 2.06752 -0.00008 0.00035 0.00085 0.00120 2.06872 R28 2.90820 0.00005 -0.00005 -0.00043 -0.00047 2.90772 R29 2.91576 -0.00017 0.00046 0.00076 0.00122 2.91699 R30 2.07628 0.00007 -0.00016 -0.00005 -0.00021 2.07607 R31 2.07563 -0.00005 0.00008 0.00005 0.00013 2.07576 R32 2.06829 0.00012 -0.00021 -0.00026 -0.00047 2.06782 R33 2.07436 -0.00002 0.00003 0.00000 0.00002 2.07438 R34 2.07645 0.00004 -0.00009 -0.00015 -0.00024 2.07621 R35 2.07509 0.00002 -0.00007 -0.00016 -0.00023 2.07487 R36 2.68206 -0.00006 0.00018 0.00027 0.00046 2.68252 R37 2.68068 -0.00014 -0.00007 -0.00079 -0.00087 2.67981 R38 2.64978 0.00007 -0.00019 -0.00048 -0.00065 2.64912 R39 2.88178 0.00015 -0.00054 -0.00081 -0.00136 2.88042 R40 2.05758 -0.00003 0.00005 0.00006 0.00011 2.05769 R41 2.63280 0.00012 0.00002 0.00044 0.00046 2.63326 R42 2.05773 0.00000 0.00002 0.00002 0.00004 2.05777 R43 2.63011 0.00011 -0.00027 -0.00080 -0.00108 2.62903 R44 2.05703 0.00000 0.00007 0.00031 0.00038 2.05741 R45 2.64860 0.00003 0.00005 0.00021 0.00024 2.64884 R46 2.89009 -0.00013 0.00012 0.00005 0.00017 2.89026 R47 2.05908 0.00013 -0.00002 0.00009 0.00007 2.05915 R48 2.90984 0.00014 -0.00024 -0.00014 -0.00038 2.90946 R49 2.91311 -0.00020 0.00020 -0.00004 0.00016 2.91327 R50 2.07654 -0.00001 0.00015 0.00035 0.00050 2.07704 R51 2.07548 -0.00002 0.00011 0.00027 0.00039 2.07587 R52 2.06861 -0.00020 0.00014 -0.00001 0.00013 2.06873 R53 2.07281 -0.00005 0.00013 0.00016 0.00030 2.07310 R54 2.07680 -0.00003 -0.00004 -0.00020 -0.00024 2.07657 R55 2.07540 0.00004 -0.00019 -0.00041 -0.00060 2.07480 R56 2.07497 -0.00010 -0.00023 -0.00077 -0.00100 2.07398 R57 2.91301 -0.00007 0.00014 0.00014 0.00028 2.91328 R58 2.91419 -0.00013 0.00045 0.00081 0.00126 2.91546 R59 2.07545 0.00008 -0.00004 0.00020 0.00016 2.07561 R60 2.07551 0.00005 0.00002 0.00011 0.00013 2.07564 R61 2.07109 -0.00004 0.00013 0.00045 0.00059 2.07167 R62 2.07339 0.00005 0.00010 0.00015 0.00025 2.07364 R63 2.07647 -0.00004 0.00003 -0.00004 -0.00001 2.07646 R64 2.07608 0.00005 -0.00010 -0.00015 -0.00025 2.07583 R65 2.67817 -0.00013 0.00009 0.00046 0.00055 2.67873 R66 2.68589 -0.00019 0.00016 0.00039 0.00055 2.68645 R67 2.65156 0.00013 -0.00014 -0.00033 -0.00048 2.65109 R68 2.88456 -0.00002 0.00032 0.00036 0.00068 2.88524 R69 2.05644 -0.00003 -0.00001 -0.00007 -0.00009 2.05636 R70 2.62967 0.00004 0.00005 0.00009 0.00014 2.62981 R71 2.05780 0.00001 0.00000 0.00002 0.00002 2.05783 R72 2.63073 -0.00004 0.00009 -0.00004 0.00004 2.63078 R73 2.05730 -0.00003 0.00007 0.00013 0.00020 2.05750 R74 2.64915 0.00004 0.00000 0.00013 0.00014 2.64928 R75 2.88960 0.00000 0.00025 0.00046 0.00071 2.89030 R76 2.07067 0.00000 0.00002 0.00020 0.00022 2.07089 R77 2.91394 0.00020 -0.00051 -0.00096 -0.00146 2.91247 R78 2.91206 -0.00011 -0.00004 -0.00103 -0.00108 2.91098 R79 2.07545 0.00001 -0.00009 -0.00016 -0.00025 2.07520 R80 2.07153 0.00000 0.00001 -0.00011 -0.00010 2.07144 R81 2.07101 -0.00001 0.00005 0.00016 0.00021 2.07122 R82 2.07232 0.00005 -0.00002 0.00017 0.00015 2.07247 R83 2.07295 -0.00002 0.00018 0.00041 0.00059 2.07354 R84 2.07612 -0.00002 0.00010 0.00029 0.00039 2.07651 R85 2.06630 0.00009 0.00000 0.00008 0.00008 2.06638 R86 2.90813 0.00011 -0.00024 -0.00047 -0.00071 2.90743 R87 2.91735 0.00002 -0.00003 0.00009 0.00006 2.91741 R88 2.67296 -0.00005 0.00037 0.00071 0.00108 2.67404 R89 2.68332 -0.00020 0.00026 0.00055 0.00081 2.68413 R90 2.65370 -0.00002 -0.00002 0.00000 -0.00002 2.65368 R91 2.88038 0.00007 0.00005 0.00029 0.00034 2.88072 R92 2.05747 0.00003 -0.00005 -0.00003 -0.00008 2.05739 R93 2.62727 0.00003 0.00000 -0.00010 -0.00010 2.62717 R94 2.05809 -0.00002 0.00004 0.00003 0.00007 2.05816 R95 2.63602 -0.00001 -0.00006 -0.00015 -0.00021 2.63581 R96 2.05438 0.00002 0.00000 0.00003 0.00003 2.05441 R97 2.64678 0.00006 0.00001 0.00015 0.00016 2.64693 R98 2.88565 0.00004 -0.00022 -0.00015 -0.00037 2.88528 R99 2.05965 -0.00004 0.00010 0.00019 0.00030 2.05994 R100 2.90928 -0.00002 0.00019 0.00028 0.00047 2.90975 R101 2.91392 -0.00003 0.00020 0.00060 0.00080 2.91472 R102 2.07599 -0.00003 0.00001 -0.00003 -0.00002 2.07598 R103 2.07568 -0.00001 0.00008 0.00019 0.00027 2.07595 R104 2.06995 0.00003 -0.00011 -0.00033 -0.00044 2.06952 R105 2.07713 0.00005 -0.00010 -0.00013 -0.00024 2.07690 R106 2.07657 0.00000 -0.00003 -0.00005 -0.00008 2.07649 R107 2.07514 0.00004 -0.00009 -0.00017 -0.00026 2.07488 R108 2.07897 -0.00003 -0.00005 -0.00016 -0.00020 2.07877 R109 2.91976 -0.00006 0.00014 0.00049 0.00063 2.92039 R110 2.90617 0.00002 -0.00018 -0.00037 -0.00054 2.90563 R111 2.07705 -0.00002 0.00000 -0.00006 -0.00006 2.07699 R112 2.07669 -0.00004 0.00012 0.00019 0.00031 2.07700 R113 2.07531 -0.00005 0.00003 0.00003 0.00006 2.07537 R114 2.07485 -0.00008 0.00019 0.00009 0.00028 2.07513 R115 2.07443 0.00000 0.00002 0.00001 0.00003 2.07447 R116 2.07576 0.00005 -0.00007 -0.00001 -0.00008 2.07568 R117 2.07576 -0.00003 0.00006 0.00010 0.00017 2.07593 R118 2.06892 0.00004 -0.00006 -0.00004 -0.00010 2.06882 R119 2.07627 -0.00004 0.00005 0.00000 0.00006 2.07632 R120 2.07481 0.00000 0.00001 0.00007 0.00008 2.07489 R121 2.07656 0.00001 -0.00003 -0.00004 -0.00007 2.07649 R122 2.07511 -0.00001 0.00000 -0.00002 -0.00002 2.07509 A1 2.02200 -0.00016 0.00128 0.00633 0.00758 2.02958 A2 1.61263 -0.00016 0.00098 0.00664 0.00757 1.62020 A3 1.75824 -0.00004 0.00138 0.00249 0.00382 1.76205 A4 2.04453 0.00009 -0.00306 -0.00768 -0.01082 2.03371 A5 1.66268 0.00039 -0.00507 -0.01063 -0.01579 1.64689 A6 1.72348 -0.00065 0.00032 -0.00138 -0.00119 1.72229 A7 1.65254 0.00063 0.00255 0.00887 0.01142 1.66396 A8 2.14556 0.00003 0.00029 0.00089 0.00118 2.14674 A9 2.04321 -0.00003 -0.00067 -0.00146 -0.00213 2.04108 A10 2.09354 0.00000 0.00033 0.00064 0.00096 2.09450 A11 2.07167 0.00005 -0.00026 -0.00086 -0.00113 2.07054 A12 2.15884 -0.00004 -0.00010 -0.00045 -0.00055 2.15829 A13 2.05267 -0.00001 0.00037 0.00132 0.00168 2.05436 A14 2.07648 -0.00001 0.00000 0.00006 0.00006 2.07654 A15 2.12017 0.00000 0.00008 0.00025 0.00032 2.12050 A16 2.08647 0.00001 -0.00007 -0.00029 -0.00036 2.08611 A17 2.09965 -0.00004 -0.00001 -0.00015 -0.00016 2.09949 A18 2.08227 0.00003 0.00007 0.00024 0.00031 2.08258 A19 2.10085 0.00001 -0.00007 -0.00014 -0.00021 2.10064 A20 2.09171 -0.00004 0.00018 0.00082 0.00100 2.09271 A21 2.11763 0.00001 -0.00012 -0.00042 -0.00054 2.11710 A22 2.07383 0.00003 -0.00007 -0.00040 -0.00047 2.07336 A23 2.07496 -0.00009 0.00001 0.00002 0.00002 2.07497 A24 2.16383 -0.00011 0.00053 0.00219 0.00271 2.16654 A25 2.04340 0.00019 -0.00047 -0.00203 -0.00250 2.04090 A26 1.89786 -0.00004 0.00004 -0.00043 -0.00039 1.89747 A27 1.96117 -0.00014 0.00099 0.00230 0.00329 1.96446 A28 1.94341 0.00020 -0.00075 -0.00046 -0.00120 1.94221 A29 1.84703 0.00010 -0.00036 -0.00131 -0.00167 1.84536 A30 1.87878 -0.00005 0.00067 0.00142 0.00208 1.88086 A31 1.93091 -0.00008 -0.00057 -0.00156 -0.00213 1.92878 A32 1.94863 -0.00005 0.00061 0.00172 0.00232 1.95096 A33 1.91121 0.00004 -0.00073 -0.00181 -0.00254 1.90867 A34 1.93553 0.00001 0.00019 0.00047 0.00066 1.93620 A35 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3.08375 -0.00006 0.00031 -0.00258 -0.00227 3.08148 D249 -0.04127 0.00004 -0.00289 0.00076 -0.00213 -0.04340 D250 -2.09654 0.00002 -0.00248 0.00087 -0.00161 -2.09815 D251 2.00019 0.00002 -0.00227 0.00303 0.00076 2.00095 D252 -3.14151 0.00009 -0.00288 0.00316 0.00028 -3.14122 D253 1.08641 0.00007 -0.00246 0.00327 0.00081 1.08721 D254 -1.10005 0.00007 -0.00225 0.00544 0.00318 -1.09687 D255 3.13565 0.00001 0.00005 0.00059 0.00064 3.13629 D256 -0.01507 0.00000 0.00023 -0.00017 0.00007 -0.01500 D257 -0.01159 -0.00004 0.00077 0.00058 0.00135 -0.01023 D258 3.12088 -0.00005 0.00096 -0.00018 0.00078 3.12166 D259 -3.12410 -0.00001 -0.00007 0.00040 0.00032 -3.12378 D260 0.02311 0.00002 -0.00049 0.00018 -0.00031 0.02280 D261 0.00838 -0.00002 0.00011 -0.00035 -0.00025 0.00814 D262 -3.12760 0.00000 -0.00031 -0.00058 -0.00088 -3.12848 D263 0.00304 -0.00001 0.00018 0.00030 0.00048 0.00353 D264 -3.09184 -0.00004 0.00013 0.00106 0.00119 -3.09065 D265 -3.13290 0.00002 -0.00024 0.00008 -0.00016 -3.13306 D266 0.05540 -0.00001 -0.00029 0.00084 0.00055 0.05595 D267 0.62390 -0.00004 -0.00039 0.00824 0.00785 0.63175 D268 -1.40526 -0.00008 -0.00016 0.00861 0.00845 -1.39681 D269 2.69549 -0.00001 -0.00069 0.00890 0.00821 2.70371 D270 -2.56570 -0.00001 -0.00034 0.00745 0.00711 -2.55858 D271 1.68833 -0.00005 -0.00011 0.00783 0.00772 1.69605 D272 -0.49410 0.00002 -0.00064 0.00812 0.00748 -0.48663 D273 -1.05534 0.00004 0.00330 0.00587 0.00917 -1.04617 D274 3.14111 0.00004 0.00337 0.00618 0.00955 -3.13253 D275 1.05259 0.00003 0.00344 0.00616 0.00960 1.06219 D276 -3.12900 -0.00003 0.00377 0.00586 0.00963 -3.11937 D277 1.06746 -0.00003 0.00383 0.00617 0.01000 1.07746 D278 -1.02107 -0.00004 0.00391 0.00615 0.01006 -1.01101 D279 1.12480 -0.00004 0.00360 0.00498 0.00858 1.13338 D280 -0.96193 -0.00004 0.00367 0.00529 0.00896 -0.95297 D281 -3.05045 -0.00004 0.00374 0.00527 0.00901 -3.04144 D282 -0.98266 0.00000 0.00253 0.00874 0.01127 -0.97139 D283 -3.07605 -0.00002 0.00269 0.00851 0.01120 -3.06485 D284 1.11459 -0.00001 0.00279 0.00898 0.01177 1.12636 D285 1.07610 0.00002 0.00264 0.00974 0.01238 1.08848 D286 -1.01729 -0.00001 0.00279 0.00951 0.01230 -1.00498 D287 -3.10983 0.00000 0.00289 0.00998 0.01287 -3.09696 D288 3.10366 0.00001 0.00235 0.00922 0.01156 3.11522 D289 1.01027 -0.00001 0.00250 0.00899 0.01149 1.02175 D290 -1.08228 0.00000 0.00260 0.00945 0.01205 -1.07022 D291 -1.11333 -0.00001 0.00165 0.00402 0.00567 -1.10766 D292 3.07565 0.00002 0.00090 0.00264 0.00354 3.07918 D293 0.97367 0.00000 0.00128 0.00306 0.00435 0.97802 D294 3.13404 0.00001 0.00115 0.00306 0.00421 3.13825 D295 1.03983 0.00003 0.00040 0.00168 0.00208 1.04191 D296 -1.06215 0.00002 0.00079 0.00210 0.00289 -1.05926 D297 1.11044 -0.00004 0.00152 0.00351 0.00503 1.11547 D298 -0.98377 -0.00002 0.00077 0.00213 0.00290 -0.98087 D299 -3.08575 -0.00003 0.00115 0.00255 0.00371 -3.08204 D300 -0.90368 0.00004 0.00358 0.00388 0.00746 -0.89622 D301 -3.00018 0.00003 0.00370 0.00380 0.00750 -2.99269 D302 1.20954 0.00003 0.00334 0.00318 0.00653 1.21607 D303 1.17802 -0.00003 0.00415 0.00586 0.01001 1.18803 D304 -0.91848 -0.00004 0.00426 0.00578 0.01005 -0.90844 D305 -2.99194 -0.00004 0.00391 0.00516 0.00907 -2.98287 D306 -3.07689 -0.00004 0.00404 0.00556 0.00960 -3.06729 D307 1.10979 -0.00005 0.00416 0.00549 0.00964 1.11943 D308 -0.96367 -0.00005 0.00381 0.00487 0.00867 -0.95500 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.665389 0.001800 NO RMS Displacement 0.095246 0.001200 NO Predicted change in Energy=-1.829117D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 12:23:19 2017, MaxMem= 2147483648 cpu: 8.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.33D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.886292 -0.409265 0.716587 2 33 0 -1.796884 0.003594 0.607898 3 32 0 0.036709 -0.592164 -0.981021 4 6 0 3.582414 -1.377150 0.286055 5 6 0 3.620468 -2.555447 -0.501228 6 6 0 4.868367 -3.113921 -0.815517 7 1 0 4.905453 -4.001976 -1.443374 8 6 0 6.054241 -2.564167 -0.332937 9 1 0 7.012661 -3.009778 -0.594681 10 6 0 5.998861 -1.464499 0.518419 11 1 0 6.916491 -1.059020 0.941871 12 6 0 4.777435 -0.864533 0.854544 13 6 0 2.374237 -3.259878 -1.030432 14 1 0 1.495344 -2.855063 -0.514438 15 6 0 2.376516 -4.772005 -0.728724 16 1 0 3.163565 -5.297480 -1.285786 17 1 0 1.411078 -5.203681 -1.024568 18 1 0 2.530434 -4.958045 0.341848 19 6 0 2.189355 -3.010596 -2.540788 20 1 0 2.092346 -1.941083 -2.762879 21 1 0 1.285149 -3.517165 -2.904817 22 1 0 3.054428 -3.397265 -3.097069 23 6 0 4.823651 0.280601 1.866050 24 1 0 3.800398 0.613470 2.067458 25 6 0 5.607710 1.494740 1.338112 26 1 0 6.655099 1.222386 1.149061 27 1 0 5.592763 2.305272 2.079325 28 1 0 5.170713 1.867630 0.406796 29 6 0 5.393386 -0.203711 3.216439 30 1 0 4.813385 -1.050825 3.604992 31 1 0 5.359485 0.612851 3.950727 32 1 0 6.438543 -0.523665 3.112425 33 6 0 2.358254 1.460106 0.148169 34 6 0 2.954933 1.759376 -1.104618 35 6 0 3.271370 3.092737 -1.399937 36 1 0 3.742160 3.320800 -2.354928 37 6 0 3.002434 4.122039 -0.499967 38 1 0 3.263416 5.150136 -0.746259 39 6 0 2.376305 3.825245 0.706424 40 1 0 2.135350 4.627309 1.402105 41 6 0 2.032209 2.509242 1.044828 42 6 0 3.280383 0.713991 -2.165093 43 1 0 2.928787 -0.254675 -1.810955 44 6 0 4.798045 0.589794 -2.392477 45 1 0 5.214408 1.535257 -2.767729 46 1 0 5.001352 -0.193812 -3.134994 47 1 0 5.310876 0.325718 -1.462051 48 6 0 2.549859 1.000415 -3.492098 49 1 0 1.462739 1.004839 -3.344975 50 1 0 2.798079 0.225806 -4.230940 51 1 0 2.848665 1.973122 -3.904438 52 6 0 1.315838 2.301737 2.380119 53 1 0 1.109536 1.231561 2.509234 54 6 0 -0.043267 3.028793 2.409868 55 1 0 0.091093 4.114505 2.311951 56 1 0 -0.556697 2.832311 3.360775 57 1 0 -0.691978 2.692935 1.592427 58 6 0 2.202932 2.743167 3.562663 59 1 0 3.159357 2.205242 3.564507 60 1 0 1.693279 2.549706 4.516718 61 1 0 2.418233 3.818567 3.500869 62 6 0 -3.019272 1.494505 0.047919 63 6 0 -2.626131 2.549808 -0.812978 64 6 0 -3.599660 3.459811 -1.251438 65 1 0 -3.307984 4.249118 -1.941402 66 6 0 -4.919266 3.381081 -0.816585 67 1 0 -5.660287 4.093180 -1.176620 68 6 0 -5.272828 2.404748 0.110692 69 1 0 -6.289983 2.369090 0.497433 70 6 0 -4.341331 1.462843 0.569571 71 6 0 -1.196374 2.774448 -1.299243 72 1 0 -0.519067 2.127345 -0.730523 73 6 0 -0.728619 4.221364 -1.048284 74 1 0 -1.285715 4.935865 -1.668821 75 1 0 0.335712 4.306966 -1.296136 76 1 0 -0.864428 4.498754 0.003344 77 6 0 -1.046079 2.420030 -2.790787 78 1 0 -1.243296 1.356646 -2.972671 79 1 0 -0.025376 2.642013 -3.126776 80 1 0 -1.750719 3.009131 -3.394025 81 6 0 -4.814032 0.506578 1.665668 82 1 0 -3.990511 -0.155693 1.946589 83 6 0 -2.962140 -1.556205 0.088902 84 6 0 -3.551371 -1.654729 -1.193845 85 6 0 -4.396058 -2.743105 -1.465712 86 1 0 -4.861211 -2.814445 -2.447478 87 6 0 -4.641270 -3.725029 -0.512584 88 1 0 -5.303446 -4.559169 -0.740493 89 6 0 -4.024281 -3.642126 0.735594 90 1 0 -4.207837 -4.422623 1.469772 91 6 0 -3.180946 -2.571261 1.058062 92 6 0 -3.286782 -0.678641 -2.334494 93 1 0 -2.619708 0.103442 -1.971697 94 6 0 -4.568871 0.023851 -2.817872 95 1 0 -5.304288 -0.707383 -3.180214 96 1 0 -4.331933 0.708400 -3.643737 97 1 0 -5.021033 0.605133 -2.007319 98 6 0 -2.563359 -1.383725 -3.500049 99 1 0 -1.636318 -1.858958 -3.149834 100 1 0 -2.309069 -0.653604 -4.280875 101 1 0 -3.198301 -2.159550 -3.947820 102 6 0 -2.471533 -2.550642 2.409911 103 1 0 -2.386462 -1.502064 2.731365 104 6 0 -1.034237 -3.093709 2.243999 105 1 0 -1.066361 -4.145099 1.925318 106 1 0 -0.481504 -3.029655 3.191840 107 1 0 -0.484250 -2.523144 1.483671 108 6 0 -3.207734 -3.297824 3.534151 109 1 0 -4.253387 -2.971037 3.609419 110 1 0 -2.708319 -3.102482 4.492015 111 1 0 -3.197516 -4.384311 3.373136 112 6 0 -5.980238 -0.384690 1.204451 113 1 0 -6.288259 -1.053145 2.019969 114 1 0 -5.687499 -0.997815 0.346018 115 1 0 -6.847842 0.226842 0.920676 116 6 0 -5.185737 1.297072 2.938601 117 1 0 -4.339343 1.908275 3.278634 118 1 0 -5.465506 0.601863 3.742248 119 1 0 -6.036832 1.965458 2.752325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757168 0.0418011 0.0367474 Leave Link 202 at Sat Oct 7 12:23:20 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10990.2078308518 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343160831 Hartrees. Nuclear repulsion after empirical dispersion term = 10989.8735147687 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 12:23:20 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.75D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.68D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8476713394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1511 1515 1523 1538 1550 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 12:30:46 2017, MaxMem= 2147483648 cpu: 3563.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 12:30:46 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000875 -0.002396 0.004023 Ang= 0.55 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26280470488 Leave Link 401 at Sat Oct 7 12:31:29 2017, MaxMem= 2147483648 cpu: 342.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19880163097 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19880163097 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-02 BMatP= 6.45D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.28D-04 MaxDP=7.67D-03 OVMax= 2.45D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -8421.22406118325 Delta-E= -0.025259552276 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22406118325 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 6.45D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.105D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.105D-01 0.990D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=1.05D-02 DE=-2.53D-02 OVMax= 3.57D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.41D-05 CP: 1.00D+00 9.61D-01 E= -8421.22251082494 Delta-E= 0.001550358305 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22406118325 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-03 BMatP= 7.88D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.179D-02 0.736D+00 0.266D+00 Coeff-En: 0.000D+00 0.818D+00 0.182D+00 Coeff: -0.535D-03 0.793D+00 0.207D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=6.95D-03 DE= 1.55D-03 OVMax= 2.96D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.32D-06 CP: 1.00D+00 9.81D-01 4.19D-01 E= -8421.22423461404 Delta-E= -0.001723789101 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22423461404 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 7.88D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.184D-02 0.468D+00 0.958D-01 0.438D+00 Coeff-En: 0.000D+00 0.279D+00 0.000D+00 0.721D+00 Coeff: -0.184D-02 0.468D+00 0.957D-01 0.439D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.18D-03 DE=-1.72D-03 OVMax= 9.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 9.87D-01 3.38D-01 3.15D-01 E= -8421.22428435599 Delta-E= -0.000049741953 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22428435599 IErMin= 5 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-05 BMatP= 2.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.114D-02 0.267D+00 0.315D-01 0.395D+00 0.307D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.295D+00 0.705D+00 Coeff: -0.114D-02 0.267D+00 0.315D-01 0.395D+00 0.308D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=1.95D-03 DE=-4.97D-05 OVMax= 1.03D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.20D-06 CP: 1.00D+00 9.89D-01 2.88D-01 6.71D-01 2.77D-01 E= -8421.22431357362 Delta-E= -0.000029217623 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22431357362 IErMin= 6 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 9.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.109D+00 0.614D-02 0.210D+00 0.258D+00 0.417D+00 Coeff: -0.497D-03 0.109D+00 0.614D-02 0.210D+00 0.258D+00 0.417D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.67D-04 DE=-2.92D-05 OVMax= 2.46D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22592168005 Delta-E= -0.001608106435 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22592168005 IErMin= 1 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.67D-04 DE=-1.61D-03 OVMax= 1.70D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -8421.22592991969 Delta-E= -0.000008239636 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22592991969 IErMin= 1 ErrMin= 2.62D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00 0.779D+00 Coeff: 0.221D+00 0.779D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=4.69D-04 DE=-8.24D-06 OVMax= 1.87D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.01D+00 E= -8421.22591947285 Delta-E= 0.000010446834 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22592991969 IErMin= 1 ErrMin= 2.62D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-02 0.674D+00 0.321D+00 Coeff: 0.519D-02 0.674D+00 0.321D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.50D-04 DE= 1.04D-05 OVMax= 1.47D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.03D+00 3.88D-01 E= -8421.22593276257 Delta-E= -0.000013289711 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22593276257 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.409D+00 0.214D+00 0.382D+00 Coeff: -0.451D-02 0.409D+00 0.214D+00 0.382D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.10D-04 DE=-1.33D-05 OVMax= 3.44D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.03D+00 4.39D-01 7.52D-01 E= -8421.22593301973 Delta-E= -0.000000257169 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22593301973 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.190D+00 0.106D+00 0.285D+00 0.423D+00 Coeff: -0.393D-02 0.190D+00 0.106D+00 0.285D+00 0.423D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=7.98D-05 DE=-2.57D-07 OVMax= 4.10D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.03D+00 4.08D-01 7.96D-01 6.41D-01 E= -8421.22593304363 Delta-E= -0.000000023894 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22593304363 IErMin= 6 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.798D-01 0.479D-01 0.170D+00 0.381D+00 0.324D+00 Coeff: -0.268D-02 0.798D-01 0.479D-01 0.170D+00 0.381D+00 0.324D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=6.54D-05 DE=-2.39D-08 OVMax= 3.44D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.03D+00 4.26D-01 7.79D-01 8.38D-01 CP: 3.72D-01 E= -8421.22593306747 Delta-E= -0.000000023843 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22593306747 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.121D-01 0.102D-01 0.657D-01 0.217D+00 0.297D+00 Coeff-Com: 0.400D+00 Coeff: -0.111D-02 0.121D-01 0.102D-01 0.657D-01 0.217D+00 0.297D+00 Coeff: 0.400D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=2.73D-05 DE=-2.38D-08 OVMax= 1.37D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 1.00D+00 1.03D+00 4.23D-01 7.98D-01 8.04D-01 CP: 6.12D-01 5.94D-01 E= -8421.22593307361 Delta-E= -0.000000006134 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22593307361 IErMin= 8 ErrMin= 4.51D-07 ErrMax= 4.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03-0.427D-02-0.503D-03 0.182D-01 0.900D-01 0.142D+00 Coeff-Com: 0.282D+00 0.473D+00 Coeff: -0.373D-03-0.427D-02-0.503D-03 0.182D-01 0.900D-01 0.142D+00 Coeff: 0.282D+00 0.473D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=5.38D-06 DE=-6.13D-09 OVMax= 2.12D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.03D+00 4.25D-01 8.02D-01 8.21D-01 CP: 5.87D-01 6.63D-01 9.06D-01 E= -8421.22593307462 Delta-E= -0.000000001011 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22593307462 IErMin= 9 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-04-0.576D-02-0.259D-02-0.945D-03 0.194D-01 0.346D-01 Coeff-Com: 0.125D+00 0.352D+00 0.479D+00 Coeff: -0.325D-04-0.576D-02-0.259D-02-0.945D-03 0.194D-01 0.346D-01 Coeff: 0.125D+00 0.352D+00 0.479D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=3.74D-06 DE=-1.01D-09 OVMax= 4.40D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 1.03D+00 4.25D-01 8.04D-01 8.24D-01 CP: 5.91D-01 6.79D-01 9.17D-01 7.54D-01 E= -8421.22593307383 Delta-E= 0.000000000786 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22593307462 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-04-0.342D-02-0.189D-02-0.494D-02-0.647D-02-0.890D-02 Coeff-Com: 0.266D-01 0.133D+00 0.329D+00 0.537D+00 Coeff: 0.789D-04-0.342D-02-0.189D-02-0.494D-02-0.647D-02-0.890D-02 Coeff: 0.266D-01 0.133D+00 0.329D+00 0.537D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=1.09D-06 DE= 7.86D-10 OVMax= 2.22D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.59D-09 CP: 1.00D+00 1.03D+00 4.25D-01 8.05D-01 8.28D-01 CP: 5.97D-01 6.81D-01 9.46D-01 8.96D-01 8.97D-01 E= -8421.22593307352 Delta-E= 0.000000000313 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22593307462 IErMin=11 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 7.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-04-0.106D-02-0.743D-03-0.353D-02-0.993D-02-0.161D-01 Coeff-Com: -0.107D-01 0.779D-02 0.123D+00 0.402D+00 0.509D+00 Coeff: 0.610D-04-0.106D-02-0.743D-03-0.353D-02-0.993D-02-0.161D-01 Coeff: -0.107D-01 0.779D-02 0.123D+00 0.402D+00 0.509D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.45D-09 MaxDP=6.09D-07 DE= 3.13D-10 OVMax= 1.17D-06 SCF Done: E(UB97D) = -8421.22593307 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403785685671D+03 PE=-4.198693128792D+04 EE= 1.417204615440D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 12:49:11 2017, MaxMem= 2147483648 cpu: 8438.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 12:49:13 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 12:49:13 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 12:51:09 2017, MaxMem= 2147483648 cpu: 927.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.55541142D-01 9.71536565D-02-7.31602127D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000481995 -0.000490056 0.000645571 2 33 0.000412344 0.001027366 -0.000386103 3 32 -0.000384854 -0.000316916 -0.000116137 4 6 0.000220634 -0.000327948 -0.000026596 5 6 -0.000404010 0.000446960 0.000593016 6 6 0.000127923 -0.000310307 -0.000328834 7 1 0.000010286 -0.000025960 -0.000081349 8 6 0.000046075 0.000157231 0.000119962 9 1 -0.000010534 0.000031488 -0.000049752 10 6 -0.000154301 0.000337280 -0.000031233 11 1 0.000060422 0.000200351 -0.000154298 12 6 -0.000640641 -0.000293849 0.000153211 13 6 0.000178977 -0.000168774 -0.000183936 14 1 -0.000167801 -0.000280074 -0.000318383 15 6 -0.000049931 0.000061848 0.000135678 16 1 -0.000097771 -0.000156131 0.000047944 17 1 0.000020865 0.000102584 -0.000011854 18 1 -0.000056960 -0.000018264 -0.000019780 19 6 0.000194924 0.000144913 0.000064381 20 1 -0.000019622 -0.000123705 -0.000124329 21 1 -0.000002346 0.000073370 0.000082206 22 1 -0.000017617 0.000077036 -0.000048323 23 6 0.000685323 0.000633854 0.000559228 24 1 -0.000197284 -0.000440333 -0.000097505 25 6 0.000181024 0.000080208 0.000280251 26 1 -0.000180176 -0.000251606 0.000020827 27 1 -0.000082347 0.000071897 -0.000087065 28 1 0.000190603 -0.000311758 -0.000067729 29 6 0.000077493 -0.000066904 -0.000361848 30 1 0.000032526 -0.000056061 -0.000051549 31 1 0.000033868 -0.000033755 0.000107171 32 1 -0.000028543 0.000006876 -0.000146570 33 6 0.000143801 -0.000229410 0.000175278 34 6 -0.000327981 0.000343223 0.000271045 35 6 -0.000196210 -0.000250261 0.000078346 36 1 0.000079225 0.000002708 0.000127180 37 6 0.000093228 0.000054357 -0.000180731 38 1 -0.000062724 -0.000008306 0.000033840 39 6 0.000468567 -0.000400110 -0.000224823 40 1 -0.000071389 -0.000072520 -0.000291630 41 6 0.000226576 -0.000208701 0.000304102 42 6 0.000377014 0.000005914 -0.000352692 43 1 0.000206958 0.000187740 0.000080857 44 6 -0.000476411 -0.000029603 -0.000257271 45 1 0.000102859 0.000095418 0.000040041 46 1 -0.000105142 -0.000073762 0.000113265 47 1 0.000067076 -0.000005967 -0.000435677 48 6 0.000102744 0.000156234 0.000456490 49 1 -0.000022186 -0.000013918 0.000295351 50 1 -0.000099385 -0.000032526 0.000075585 51 1 0.000101090 -0.000029898 -0.000313037 52 6 -0.001066709 0.000212751 0.000240222 53 1 -0.000278036 0.000064478 -0.000135357 54 6 0.000087070 -0.000053210 -0.000340227 55 1 -0.000092963 -0.000040055 0.000049873 56 1 0.000003923 0.000136654 0.000043014 57 1 -0.000244957 -0.000035685 0.000066022 58 6 0.000335138 0.000067145 0.000117076 59 1 0.000005304 0.000211737 -0.000358001 60 1 0.000101293 -0.000097314 -0.000147623 61 1 -0.000091096 0.000158442 0.000476322 62 6 0.000393039 -0.000055690 0.000230148 63 6 -0.000018623 0.000170047 0.000147810 64 6 0.000239392 -0.000094049 -0.000025520 65 1 0.000096883 0.000121147 0.000039603 66 6 0.000147846 0.000107749 0.000016491 67 1 0.000026047 0.000021874 0.000018929 68 6 0.000004517 -0.000120807 -0.000202857 69 1 -0.000071202 -0.000060513 0.000002606 70 6 -0.000192084 -0.000064157 -0.000194261 71 6 0.000394042 0.000580085 -0.000151788 72 1 0.000039031 0.000171889 -0.000252206 73 6 -0.000486340 -0.000322139 -0.000060742 74 1 0.000025873 0.000066920 0.000009620 75 1 -0.000139701 0.000015128 0.000217349 76 1 -0.000046021 -0.000239236 0.000003403 77 6 -0.000096923 -0.000100181 0.000140873 78 1 0.000027226 -0.000052363 -0.000041833 79 1 0.000086513 0.000094375 -0.000206315 80 1 -0.000131512 -0.000077572 0.000038962 81 6 -0.000030517 -0.000466898 0.000032593 82 1 -0.000146391 -0.000048043 -0.000081578 83 6 -0.000002909 0.000115361 0.000038939 84 6 -0.000135160 -0.000093856 0.000257014 85 6 0.000121292 -0.000090367 0.000027746 86 1 -0.000091190 0.000052005 -0.000115797 87 6 0.000013332 0.000025326 -0.000036505 88 1 -0.000004350 -0.000048988 0.000018002 89 6 -0.000045150 0.000150289 -0.000002323 90 1 0.000022746 -0.000015034 0.000018606 91 6 0.000493786 -0.000556752 -0.000199482 92 6 0.000032445 -0.000312604 -0.000001065 93 1 -0.000087158 0.000157159 -0.000300550 94 6 0.000020856 -0.000025564 -0.000085154 95 1 -0.000008021 -0.000034427 -0.000046917 96 1 -0.000059176 0.000064122 0.000061326 97 1 0.000024012 0.000080537 0.000171418 98 6 0.000039598 -0.000129117 0.000314940 99 1 -0.000096439 0.000165784 -0.000111684 100 1 0.000022138 -0.000006557 -0.000004612 101 1 0.000038496 0.000186286 0.000009105 102 6 -0.000623691 -0.000036986 0.000019451 103 1 0.000079187 -0.000081770 -0.000395920 104 6 -0.000071400 -0.000069489 0.000172034 105 1 -0.000036563 0.000007065 0.000070062 106 1 0.000210937 0.000072904 -0.000005299 107 1 0.000105469 0.000261884 0.000107839 108 6 0.000145351 -0.000004995 0.000122494 109 1 -0.000173618 0.000048573 0.000193565 110 1 0.000048124 0.000004550 -0.000012562 111 1 0.000015014 0.000073171 -0.000197841 112 6 0.000164309 0.000318289 0.000016463 113 1 -0.000026682 -0.000003606 -0.000049819 114 1 -0.000022649 0.000066476 -0.000081083 115 1 -0.000081640 0.000026931 0.000055674 116 6 -0.000047703 0.000099851 -0.000010755 117 1 0.000081676 0.000033988 0.000077880 118 1 0.000002201 -0.000054555 0.000097983 119 1 -0.000015786 0.000010131 0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066709 RMS 0.000211972 Leave Link 716 at Sat Oct 7 12:51:09 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592883 RMS 0.000336684 Search for a local minimum. Step number 44 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33668D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= 1.06D-04 DEPred=-1.83D-05 R=-5.81D+00 Trust test=-5.81D+00 RLast= 3.36D-01 DXMaxT set to 1.51D-01 ITU= -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 ITU= 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00136 0.00212 0.00225 0.00226 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00235 0.00236 Eigenvalues --- 0.00237 0.00239 0.00244 0.00247 0.00254 Eigenvalues --- 0.00276 0.00325 0.00423 0.00463 0.00548 Eigenvalues --- 0.00717 0.00789 0.00876 0.01006 0.01133 Eigenvalues --- 0.01172 0.01226 0.01268 0.01290 0.01342 Eigenvalues --- 0.01376 0.01451 0.01601 0.01735 0.01816 Eigenvalues --- 0.01865 0.01953 0.01997 0.02082 0.02102 Eigenvalues --- 0.02107 0.02114 0.02125 0.02132 0.02136 Eigenvalues --- 0.02147 0.02154 0.02161 0.02162 0.02165 Eigenvalues --- 0.02182 0.02195 0.02200 0.02204 0.02271 Eigenvalues --- 0.02392 0.02599 0.02653 0.02829 0.03423 Eigenvalues --- 0.03649 0.03694 0.03741 0.03755 0.03813 Eigenvalues --- 0.03881 0.03907 0.03948 0.04212 0.04608 Eigenvalues --- 0.04775 0.04832 0.04873 0.04902 0.04915 Eigenvalues --- 0.04993 0.05014 0.05041 0.05268 0.05328 Eigenvalues --- 0.05357 0.05373 0.05378 0.05403 0.05423 Eigenvalues --- 0.05429 0.05445 0.05448 0.05456 0.05458 Eigenvalues --- 0.05463 0.05467 0.05470 0.05481 0.05487 Eigenvalues --- 0.05495 0.05508 0.05534 0.05539 0.05542 Eigenvalues --- 0.05547 0.05552 0.05555 0.05563 0.05570 Eigenvalues --- 0.05573 0.05577 0.05585 0.05586 0.05590 Eigenvalues --- 0.05599 0.05606 0.05630 0.05676 0.05707 Eigenvalues --- 0.05807 0.05982 0.06087 0.06278 0.07676 Eigenvalues --- 0.07723 0.08274 0.09018 0.11086 0.11705 Eigenvalues --- 0.12299 0.13304 0.14170 0.14481 0.15015 Eigenvalues --- 0.15187 0.15346 0.15551 0.15766 0.15776 Eigenvalues --- 0.15911 0.15941 0.15977 0.15989 0.15992 Eigenvalues --- 0.15993 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16006 Eigenvalues --- 0.16007 0.16013 0.16014 0.16022 0.16027 Eigenvalues --- 0.16032 0.16038 0.16044 0.16047 0.16063 Eigenvalues --- 0.16070 0.16087 0.16092 0.16115 0.16140 Eigenvalues --- 0.16186 0.16236 0.16331 0.16367 0.16522 Eigenvalues --- 0.16639 0.16756 0.17015 0.17252 0.17641 Eigenvalues --- 0.17778 0.18000 0.18184 0.18262 0.18422 Eigenvalues --- 0.18626 0.18773 0.19072 0.19349 0.19706 Eigenvalues --- 0.20639 0.21107 0.21992 0.22122 0.22146 Eigenvalues --- 0.22173 0.23163 0.23495 0.23543 0.23620 Eigenvalues --- 0.23742 0.24637 0.24728 0.24938 0.24945 Eigenvalues --- 0.24979 0.25163 0.26200 0.26338 0.26787 Eigenvalues --- 0.27973 0.28111 0.28154 0.28208 0.28267 Eigenvalues --- 0.28292 0.28354 0.28385 0.28403 0.28406 Eigenvalues --- 0.28428 0.28473 0.28537 0.28598 0.28644 Eigenvalues --- 0.28785 0.29133 0.29494 0.29545 0.29596 Eigenvalues --- 0.29846 0.30290 0.30438 0.31067 0.31215 Eigenvalues --- 0.31701 0.33217 0.33481 0.33708 0.33769 Eigenvalues --- 0.33784 0.33788 0.33791 0.33793 0.33799 Eigenvalues --- 0.33806 0.33806 0.33813 0.33818 0.33818 Eigenvalues --- 0.33830 0.33840 0.33848 0.33857 0.33867 Eigenvalues --- 0.33872 0.33880 0.33885 0.33891 0.33895 Eigenvalues --- 0.33896 0.33906 0.33911 0.33918 0.33922 Eigenvalues --- 0.33927 0.33939 0.33947 0.33951 0.33980 Eigenvalues --- 0.33996 0.34012 0.34037 0.34042 0.34046 Eigenvalues --- 0.34076 0.34092 0.34119 0.34165 0.34185 Eigenvalues --- 0.34196 0.34289 0.34315 0.34350 0.34404 Eigenvalues --- 0.34431 0.34508 0.34637 0.34715 0.34793 Eigenvalues --- 0.34915 0.34916 0.34920 0.34920 0.34922 Eigenvalues --- 0.34957 0.34983 0.35020 0.35054 0.35113 Eigenvalues --- 0.35136 0.35168 0.35225 0.35304 0.36273 Eigenvalues --- 0.36956 0.37960 0.38917 0.39228 0.40053 Eigenvalues --- 0.41132 0.41977 0.42752 0.42857 0.43119 Eigenvalues --- 0.44064 0.45025 0.45171 0.45247 0.45277 Eigenvalues --- 0.45435 0.45547 0.45612 0.45751 0.46557 Eigenvalues --- 0.46603 0.46710 0.46960 0.52492 0.56088 Eigenvalues --- 0.62553 0.66699 0.74921 0.84620 1.23075 Eigenvalues --- 2.39571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.11751598D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.93D-06 SmlDif= 1.00D-05 RMS Error= 0.6945409752D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.12766 -0.17917 0.81937 0.01136 0.22077 Iteration 1 RMS(Cart)= 0.11627927 RMS(Int)= 0.00220921 Iteration 2 RMS(Cart)= 0.00511782 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 ITry= 1 IFail=0 DXMaxC= 8.13D-01 DCOld= 1.00D+10 DXMaxT= 1.51D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75681 0.00070 0.02292 -0.00091 0.02201 4.77882 R2 3.77897 -0.00008 0.00548 -0.00028 0.00520 3.78417 R3 3.79849 -0.00013 -0.00249 0.00018 -0.00231 3.79618 R4 4.72116 0.00002 -0.00102 0.00208 0.00106 4.72222 R5 3.79389 0.00012 0.00248 0.00018 0.00266 3.79656 R6 3.80776 -0.00009 -0.00889 0.00050 -0.00839 3.79938 R7 2.67891 0.00008 -0.00031 0.00011 -0.00020 2.67872 R8 2.68183 0.00017 0.00069 -0.00002 0.00067 2.68250 R9 2.65096 -0.00023 0.00009 -0.00034 -0.00025 2.65071 R10 2.88415 -0.00002 -0.00026 -0.00015 -0.00041 2.88374 R11 2.05644 0.00003 0.00021 0.00003 0.00025 2.05668 R12 2.63304 -0.00018 -0.00088 0.00021 -0.00067 2.63237 R13 2.05768 0.00003 0.00008 -0.00001 0.00007 2.05775 R14 2.63015 0.00006 0.00037 -0.00021 0.00016 2.63031 R15 2.05778 -0.00021 -0.00044 0.00008 -0.00036 2.05742 R16 2.64887 0.00041 0.00036 0.00018 0.00055 2.64941 R17 2.88863 0.00039 -0.00100 0.00020 -0.00080 2.88784 R18 2.07231 -0.00025 -0.00079 0.00010 -0.00069 2.07163 R19 2.91383 0.00006 0.00030 -0.00021 0.00009 2.91392 R20 2.91380 0.00003 -0.00079 0.00040 -0.00039 2.91341 R21 2.07516 -0.00001 -0.00025 0.00012 -0.00013 2.07503 R22 2.07521 0.00008 0.00027 -0.00001 0.00026 2.07547 R23 2.07391 -0.00001 -0.00001 0.00001 0.00000 2.07390 R24 2.07233 0.00013 0.00077 -0.00028 0.00049 2.07282 R25 2.07588 0.00002 0.00006 -0.00001 0.00004 2.07592 R26 2.07639 0.00005 0.00015 -0.00003 0.00012 2.07651 R27 2.06872 -0.00016 -0.00155 0.00013 -0.00143 2.06730 R28 2.90772 0.00026 0.00061 -0.00009 0.00053 2.90825 R29 2.91699 -0.00047 -0.00163 0.00008 -0.00155 2.91543 R30 2.07607 0.00016 0.00031 0.00004 0.00036 2.07643 R31 2.07576 -0.00012 -0.00018 -0.00005 -0.00024 2.07553 R32 2.06782 0.00024 0.00067 -0.00001 0.00066 2.06848 R33 2.07438 -0.00005 -0.00004 0.00002 -0.00002 2.07436 R34 2.07621 0.00010 0.00032 -0.00003 0.00029 2.07650 R35 2.07487 0.00005 0.00030 -0.00006 0.00023 2.07510 R36 2.68252 -0.00032 -0.00049 -0.00038 -0.00087 2.68165 R37 2.67981 -0.00059 0.00122 -0.00027 0.00095 2.68076 R38 2.64912 0.00024 0.00086 -0.00018 0.00068 2.64980 R39 2.88042 0.00032 0.00185 -0.00011 0.00174 2.88216 R40 2.05769 -0.00014 -0.00016 0.00010 -0.00006 2.05763 R41 2.63326 0.00014 -0.00055 0.00013 -0.00043 2.63283 R42 2.05777 0.00000 -0.00005 -0.00001 -0.00006 2.05771 R43 2.62903 0.00022 0.00140 0.00014 0.00155 2.63058 R44 2.05741 -0.00017 -0.00050 0.00005 -0.00044 2.05696 R45 2.64884 0.00050 -0.00032 0.00021 -0.00011 2.64873 R46 2.89026 -0.00033 -0.00029 0.00005 -0.00024 2.89001 R47 2.05915 0.00023 -0.00005 0.00021 0.00016 2.05931 R48 2.90946 0.00051 0.00057 -0.00012 0.00045 2.90991 R49 2.91327 -0.00040 -0.00029 -0.00022 -0.00051 2.91276 R50 2.07704 -0.00013 -0.00067 0.00016 -0.00051 2.07653 R51 2.07587 -0.00010 -0.00051 0.00013 -0.00038 2.07549 R52 2.06873 -0.00039 -0.00017 -0.00020 -0.00036 2.06837 R53 2.07310 0.00003 -0.00041 0.00016 -0.00024 2.07286 R54 2.07657 -0.00004 0.00031 -0.00009 0.00022 2.07678 R55 2.07480 0.00013 0.00080 -0.00008 0.00072 2.07552 R56 2.07398 0.00005 0.00125 -0.00014 0.00111 2.07509 R57 2.91328 -0.00026 -0.00037 0.00007 -0.00030 2.91298 R58 2.91546 -0.00025 -0.00173 0.00003 -0.00170 2.91376 R59 2.07561 0.00003 -0.00019 0.00012 -0.00006 2.07555 R60 2.07564 0.00008 -0.00016 0.00003 -0.00012 2.07551 R61 2.07167 -0.00020 -0.00075 0.00016 -0.00059 2.07108 R62 2.07364 0.00009 -0.00029 -0.00022 -0.00051 2.07313 R63 2.07646 -0.00012 0.00001 0.00000 0.00001 2.07647 R64 2.07583 -0.00017 0.00034 -0.00009 0.00025 2.07608 R65 2.67873 -0.00025 -0.00073 0.00017 -0.00056 2.67817 R66 2.68645 -0.00050 -0.00080 0.00024 -0.00056 2.68589 R67 2.65109 0.00035 0.00065 -0.00004 0.00061 2.65170 R68 2.88524 0.00038 -0.00088 -0.00043 -0.00131 2.88393 R69 2.05636 -0.00013 0.00009 0.00009 0.00017 2.05653 R70 2.62981 0.00016 -0.00016 -0.00014 -0.00030 2.62951 R71 2.05783 0.00000 -0.00003 0.00003 0.00000 2.05782 R72 2.63078 -0.00006 -0.00008 -0.00006 -0.00013 2.63064 R73 2.05750 -0.00008 -0.00027 0.00001 -0.00025 2.05725 R74 2.64928 0.00008 -0.00017 0.00003 -0.00014 2.64915 R75 2.89030 -0.00002 -0.00094 -0.00013 -0.00106 2.88924 R76 2.07089 -0.00006 -0.00027 -0.00026 -0.00053 2.07037 R77 2.91247 0.00060 0.00196 -0.00029 0.00166 2.91413 R78 2.91098 0.00005 0.00138 -0.00032 0.00106 2.91204 R79 2.07520 -0.00003 0.00033 0.00009 0.00042 2.07562 R80 2.07144 0.00007 0.00010 0.00011 0.00020 2.07164 R81 2.07122 0.00004 -0.00029 0.00013 -0.00016 2.07106 R82 2.07247 -0.00004 -0.00021 0.00014 -0.00007 2.07240 R83 2.07354 -0.00004 -0.00079 0.00015 -0.00064 2.07290 R84 2.07651 -0.00009 -0.00051 0.00000 -0.00050 2.07601 R85 2.06638 0.00008 -0.00008 0.00011 0.00003 2.06642 R86 2.90743 0.00031 0.00093 0.00004 0.00097 2.90840 R87 2.91741 0.00012 -0.00008 -0.00010 -0.00018 2.91723 R88 2.67404 -0.00017 -0.00142 0.00023 -0.00120 2.67284 R89 2.68413 -0.00016 -0.00096 -0.00049 -0.00145 2.68269 R90 2.65368 -0.00002 0.00007 -0.00017 -0.00010 2.65359 R91 2.88072 -0.00008 -0.00044 0.00031 -0.00013 2.88059 R92 2.05739 0.00007 0.00011 0.00002 0.00013 2.05752 R93 2.62717 -0.00008 0.00013 0.00023 0.00036 2.62752 R94 2.05816 -0.00005 -0.00009 -0.00003 -0.00012 2.05804 R95 2.63581 -0.00004 0.00031 -0.00022 0.00009 2.63590 R96 2.05441 0.00000 -0.00004 0.00007 0.00002 2.05443 R97 2.64693 0.00010 -0.00021 0.00012 -0.00009 2.64684 R98 2.88528 0.00018 0.00054 0.00000 0.00053 2.88581 R99 2.05994 -0.00018 -0.00040 0.00015 -0.00025 2.05969 R100 2.90975 -0.00007 -0.00066 0.00012 -0.00054 2.90921 R101 2.91472 -0.00010 -0.00101 -0.00001 -0.00103 2.91369 R102 2.07598 -0.00002 0.00001 -0.00006 -0.00004 2.07593 R103 2.07595 -0.00008 -0.00036 0.00007 -0.00029 2.07566 R104 2.06952 0.00011 0.00059 -0.00010 0.00049 2.07000 R105 2.07690 0.00011 0.00032 -0.00008 0.00024 2.07714 R106 2.07649 0.00001 0.00011 -0.00001 0.00010 2.07659 R107 2.07488 0.00016 0.00034 -0.00003 0.00032 2.07520 R108 2.07877 -0.00005 0.00025 -0.00011 0.00014 2.07891 R109 2.92039 -0.00022 -0.00081 -0.00003 -0.00084 2.91955 R110 2.90563 0.00016 0.00069 -0.00020 0.00050 2.90612 R111 2.07699 -0.00001 0.00007 -0.00011 -0.00004 2.07695 R112 2.07700 -0.00013 -0.00042 0.00007 -0.00035 2.07664 R113 2.07537 -0.00028 -0.00011 0.00002 -0.00010 2.07527 R114 2.07513 -0.00015 -0.00039 -0.00009 -0.00048 2.07465 R115 2.07447 -0.00004 -0.00005 0.00005 0.00000 2.07447 R116 2.07568 0.00010 0.00012 0.00004 0.00016 2.07584 R117 2.07593 -0.00005 -0.00023 -0.00005 -0.00028 2.07565 R118 2.06882 0.00010 0.00015 -0.00004 0.00011 2.06893 R119 2.07632 -0.00009 -0.00009 -0.00001 -0.00010 2.07622 R120 2.07489 -0.00005 -0.00011 -0.00004 -0.00015 2.07474 R121 2.07649 0.00003 0.00009 -0.00001 0.00008 2.07658 R122 2.07509 -0.00002 0.00002 -0.00002 0.00001 2.07510 A1 2.02958 -0.00126 -0.00961 -0.00075 -0.01034 2.01923 A2 1.62020 0.00068 -0.00920 0.00086 -0.00833 1.61187 A3 1.76205 -0.00085 -0.00569 0.00019 -0.00548 1.75657 A4 2.03371 -0.00102 0.01395 0.00086 0.01484 2.04855 A5 1.64689 0.00165 0.02112 -0.00051 0.02063 1.66752 A6 1.72229 -0.00090 0.00117 -0.00054 0.00065 1.72294 A7 1.66396 0.00359 -0.01462 0.00159 -0.01303 1.65093 A8 2.14674 0.00013 -0.00148 0.00021 -0.00127 2.14547 A9 2.04108 -0.00015 0.00278 -0.00018 0.00260 2.04368 A10 2.09450 0.00002 -0.00127 -0.00005 -0.00132 2.09318 A11 2.07054 0.00016 0.00148 0.00008 0.00156 2.07210 A12 2.15829 0.00003 0.00083 -0.00032 0.00051 2.15880 A13 2.05436 -0.00019 -0.00232 0.00024 -0.00208 2.05228 A14 2.07654 0.00000 -0.00009 -0.00014 -0.00023 2.07631 A15 2.12050 -0.00002 -0.00044 0.00005 -0.00038 2.12012 A16 2.08611 0.00002 0.00051 0.00008 0.00059 2.08670 A17 2.09949 -0.00007 0.00020 -0.00008 0.00012 2.09961 A18 2.08258 0.00004 -0.00037 -0.00003 -0.00040 2.08217 A19 2.10064 0.00004 0.00026 0.00009 0.00035 2.10099 A20 2.09271 -0.00021 -0.00131 0.00032 -0.00100 2.09171 A21 2.11710 0.00009 0.00069 -0.00001 0.00069 2.11778 A22 2.07336 0.00012 0.00063 -0.00032 0.00032 2.07367 A23 2.07497 -0.00029 -0.00004 -0.00001 -0.00004 2.07493 A24 2.16654 -0.00063 -0.00365 0.00126 -0.00239 2.16416 A25 2.04090 0.00092 0.00337 -0.00123 0.00214 2.04304 A26 1.89747 -0.00008 0.00053 -0.00048 0.00005 1.89752 A27 1.96446 -0.00053 -0.00454 0.00027 -0.00427 1.96019 A28 1.94221 0.00061 0.00169 0.00034 0.00202 1.94423 A29 1.84536 0.00031 0.00229 0.00022 0.00251 1.84787 A30 1.88086 -0.00022 -0.00276 0.00064 -0.00212 1.87874 A31 1.92878 -0.00010 0.00280 -0.00096 0.00184 1.93062 A32 1.95096 -0.00023 -0.00307 0.00012 -0.00295 1.94801 A33 1.90867 0.00017 0.00336 -0.00039 0.00297 1.91164 A34 1.93620 -0.00001 -0.00093 0.00038 -0.00055 1.93564 A35 1.88109 0.00006 0.00149 -0.00017 0.00132 1.88240 A36 1.88937 0.00003 -0.00121 0.00013 -0.00108 1.88829 A37 1.89596 -0.00002 0.00047 -0.00008 0.00038 1.89634 A38 1.94621 0.00019 -0.00202 0.00099 -0.00103 1.94518 A39 1.92703 -0.00019 -0.00076 0.00012 -0.00063 1.92639 A40 1.92263 0.00001 0.00161 -0.00074 0.00087 1.92349 A41 1.88579 0.00003 0.00197 -0.00032 0.00165 1.88744 A42 1.88633 -0.00006 -0.00017 0.00001 -0.00015 1.88617 A43 1.89441 0.00002 -0.00060 -0.00008 -0.00067 1.89374 A44 1.89787 0.00011 -0.00008 0.00017 0.00008 1.89795 A45 1.96004 0.00061 0.00568 -0.00141 0.00427 1.96430 A46 1.93372 -0.00050 -0.00411 0.00064 -0.00346 1.93026 A47 1.87495 -0.00041 -0.00542 0.00097 -0.00445 1.87050 A48 1.85402 0.00027 0.00388 -0.00039 0.00349 1.85750 A49 1.93870 -0.00009 -0.00009 0.00010 0.00001 1.93871 A50 1.92754 0.00033 0.00423 -0.00129 0.00294 1.93048 A51 1.92175 -0.00010 -0.00244 0.00047 -0.00197 1.91977 A52 1.93630 0.00019 0.00037 0.00041 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-0.96440 D281 -3.04144 -0.00014 -0.01273 0.00102 -0.01171 -3.05315 D282 -0.97139 0.00000 -0.01497 0.00045 -0.01452 -0.98590 D283 -3.06485 -0.00008 -0.01494 0.00060 -0.01434 -3.07918 D284 1.12636 -0.00006 -0.01567 0.00073 -0.01494 1.11142 D285 1.08848 0.00004 -0.01636 0.00101 -0.01535 1.07312 D286 -1.00498 -0.00004 -0.01634 0.00117 -0.01517 -1.02016 D287 -3.09696 -0.00002 -0.01707 0.00130 -0.01577 -3.11274 D288 3.11522 0.00008 -0.01533 0.00084 -0.01449 3.10073 D289 1.02175 0.00000 -0.01531 0.00100 -0.01431 1.00745 D290 -1.07022 0.00002 -0.01604 0.00113 -0.01491 -1.08513 D291 -1.10766 -0.00005 -0.00758 0.00068 -0.00690 -1.11456 D292 3.07918 0.00005 -0.00465 0.00005 -0.00459 3.07459 D293 0.97802 -0.00002 -0.00579 0.00029 -0.00550 0.97251 D294 3.13825 -0.00003 -0.00577 0.00085 -0.00493 3.13332 D295 1.04191 0.00007 -0.00284 0.00022 -0.00262 1.03929 D296 -1.05926 0.00000 -0.00399 0.00045 -0.00354 -1.06279 D297 1.11547 -0.00011 -0.00690 0.00069 -0.00622 1.10925 D298 -0.98087 -0.00001 -0.00397 0.00006 -0.00391 -0.98478 D299 -3.08204 -0.00008 -0.00512 0.00030 -0.00482 -3.08686 D300 -0.89622 0.00010 -0.01059 0.00112 -0.00947 -0.90569 D301 -2.99269 0.00009 -0.01070 0.00092 -0.00979 -3.00247 D302 1.21607 0.00010 -0.00940 0.00057 -0.00882 1.20724 D303 1.18803 -0.00010 -0.01394 0.00128 -0.01266 1.17537 D304 -0.90844 -0.00010 -0.01405 0.00108 -0.01297 -0.92141 D305 -2.98287 -0.00010 -0.01275 0.00074 -0.01201 -2.99488 D306 -3.06729 -0.00013 -0.01337 0.00114 -0.01223 -3.07951 D307 1.11943 -0.00013 -0.01348 0.00094 -0.01254 1.10689 D308 -0.95500 -0.00013 -0.01218 0.00059 -0.01158 -0.96658 Item Value Threshold Converged? Maximum Force 0.003593 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.813098 0.001800 NO RMS Displacement 0.118249 0.001200 NO Predicted change in Energy=-1.245243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 12:51:24 2017, MaxMem= 2147483648 cpu: 103.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.57D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.892437 -0.440291 0.730662 2 33 0 -1.774262 -0.020445 0.556676 3 32 0 0.068873 -0.650325 -1.008748 4 6 0 3.629236 -1.329042 0.279380 5 6 0 3.714345 -2.483080 -0.539340 6 6 0 4.982514 -2.984026 -0.868506 7 1 0 5.053225 -3.850791 -1.522894 8 6 0 6.145838 -2.405942 -0.365602 9 1 0 7.120766 -2.807770 -0.637226 10 6 0 6.047363 -1.333420 0.516090 11 1 0 6.948569 -0.907420 0.953930 12 6 0 4.803907 -0.786830 0.863493 13 6 0 2.497976 -3.220341 -1.092153 14 1 0 1.600096 -2.846440 -0.586393 15 6 0 2.547703 -4.733476 -0.799491 16 1 0 3.369850 -5.222831 -1.338323 17 1 0 1.607900 -5.201004 -1.122647 18 1 0 2.682003 -4.920572 0.273534 19 6 0 2.324046 -2.964994 -2.602588 20 1 0 2.213020 -1.895292 -2.818401 21 1 0 1.431638 -3.484104 -2.977956 22 1 0 3.200053 -3.334694 -3.153392 23 6 0 4.802143 0.327683 1.909047 24 1 0 3.768085 0.630294 2.098556 25 6 0 5.562955 1.579812 1.438095 26 1 0 6.619635 1.343030 1.251763 27 1 0 5.518985 2.358847 2.211063 28 1 0 5.126759 1.980462 0.517583 29 6 0 5.359130 -0.187508 3.252368 30 1 0 4.793902 -1.061680 3.600637 31 1 0 5.291951 0.602042 4.013645 32 1 0 6.413566 -0.478275 3.155244 33 6 0 2.295950 1.454372 0.198767 34 6 0 2.938289 1.797462 -1.019200 35 6 0 3.245829 3.143927 -1.261397 36 1 0 3.749222 3.407571 -2.190204 37 6 0 2.924846 4.141508 -0.343297 38 1 0 3.186277 5.179108 -0.545106 39 6 0 2.237996 3.803176 0.819267 40 1 0 1.948741 4.583032 1.521394 41 6 0 1.894571 2.473597 1.100152 42 6 0 3.294058 0.793574 -2.110893 43 1 0 2.984127 -0.198664 -1.783878 44 6 0 4.810506 0.731514 -2.371074 45 1 0 5.185344 1.699394 -2.731887 46 1 0 5.026465 -0.025877 -3.136571 47 1 0 5.352399 0.462891 -1.458825 48 6 0 2.525716 1.091740 -3.413414 49 1 0 1.443557 1.036975 -3.242699 50 1 0 2.794155 0.354974 -4.183405 51 1 0 2.768428 2.091629 -3.797618 52 6 0 1.095723 2.204071 2.376102 53 1 0 0.809116 1.144169 2.392277 54 6 0 -0.214282 3.015683 2.412727 55 1 0 -0.011495 4.094530 2.448803 56 1 0 -0.794045 2.749151 3.306669 57 1 0 -0.831420 2.812845 1.530035 58 6 0 1.944210 2.471210 3.635524 59 1 0 2.846858 1.847801 3.645906 60 1 0 1.362213 2.254284 4.541961 61 1 0 2.256762 3.523804 3.671668 62 6 0 -2.991064 1.476713 -0.003856 63 6 0 -2.608783 2.504720 -0.901403 64 6 0 -3.581309 3.420057 -1.331949 65 1 0 -3.296694 4.188981 -2.047547 66 6 0 -4.889037 3.370375 -0.859097 67 1 0 -5.629946 4.085519 -1.213274 68 6 0 -5.230232 2.418255 0.097424 69 1 0 -6.236928 2.404792 0.511594 70 6 0 -4.299080 1.474138 0.552212 71 6 0 -1.192819 2.696440 -1.437401 72 1 0 -0.510868 2.033036 -0.894119 73 6 0 -0.681077 4.132169 -1.203189 74 1 0 -1.239188 4.858515 -1.809287 75 1 0 0.378083 4.190306 -1.479952 76 1 0 -0.777318 4.416641 -0.149177 77 6 0 -1.105081 2.340834 -2.934223 78 1 0 -1.306772 1.276785 -3.106855 79 1 0 -0.102023 2.566375 -3.316668 80 1 0 -1.835671 2.927581 -3.507664 81 6 0 -4.754621 0.544839 1.677591 82 1 0 -3.927787 -0.115437 1.953495 83 6 0 -2.964661 -1.571821 0.089272 84 6 0 -3.569125 -1.688262 -1.184154 85 6 0 -4.438265 -2.765490 -1.420800 86 1 0 -4.914987 -2.851953 -2.395852 87 6 0 -4.691971 -3.719208 -0.441343 88 1 0 -5.373440 -4.544738 -0.641780 89 6 0 -4.059474 -3.619270 0.797847 90 1 0 -4.250915 -4.377607 1.552955 91 6 0 -3.192070 -2.557702 1.085080 92 6 0 -3.299418 -0.741990 -2.348392 93 1 0 -2.610959 0.033102 -2.011894 94 6 0 -4.573902 -0.023992 -2.828172 95 1 0 -5.324474 -0.746801 -3.175982 96 1 0 -4.333210 0.647776 -3.663193 97 1 0 -5.008934 0.572685 -2.019084 98 6 0 -2.603469 -1.485687 -3.505933 99 1 0 -1.673977 -1.958662 -3.158770 100 1 0 -2.357355 -0.780369 -4.311849 101 1 0 -3.251914 -2.269064 -3.920380 102 6 0 -2.467975 -2.516009 2.428956 103 1 0 -2.349661 -1.459825 2.713077 104 6 0 -1.049122 -3.106759 2.271587 105 1 0 -1.114401 -4.168431 1.994896 106 1 0 -0.487986 -3.022889 3.212703 107 1 0 -0.488912 -2.582795 1.485684 108 6 0 -3.215384 -3.204354 3.583319 109 1 0 -4.246970 -2.837855 3.665774 110 1 0 -2.694802 -3.002676 4.528519 111 1 0 -3.246850 -4.294358 3.450734 112 6 0 -5.934843 -0.349020 1.257120 113 1 0 -6.223238 -1.007436 2.087645 114 1 0 -5.667027 -0.972451 0.397897 115 1 0 -6.807212 0.263086 0.989881 116 6 0 -5.096778 1.360026 2.943100 117 1 0 -4.242065 1.974218 3.255560 118 1 0 -5.362840 0.681044 3.765126 119 1 0 -5.949269 2.028166 2.762389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760794 0.0416586 0.0370027 Leave Link 202 at Sat Oct 7 12:51:25 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10998.2592232378 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341459425 Hartrees. Nuclear repulsion after empirical dispersion term = 10997.9250772952 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 12:51:25 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.88D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8393126177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1517 1528 1534 1541 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 12:58:44 2017, MaxMem= 2147483648 cpu: 3510.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 12:58:45 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000657 0.002894 -0.004802 Ang= -0.65 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26405353624 Leave Link 401 at Sat Oct 7 12:59:27 2017, MaxMem= 2147483648 cpu: 336.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.18503760771 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.18503760771 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-02 BMatP= 9.87D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 GapD= 0.428 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=1.01D-02 OVMax= 3.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.57D-04 CP: 9.99D-01 E= -8421.22377375128 Delta-E= -0.038736143564 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22377375128 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 9.87D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.944D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.942D-02 0.991D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=1.28D-02 DE=-3.87D-02 OVMax= 5.78D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.72D-05 CP: 9.99D-01 9.63D-01 E= -8421.22129770010 Delta-E= 0.002476051177 Rises=F Damp=F DIIS: error= 6.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22377375128 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 6.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-03 BMatP= 1.13D-03 IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01 Coeff-Com: -0.169D-02 0.744D+00 0.258D+00 Coeff-En: 0.000D+00 0.825D+00 0.175D+00 Coeff: -0.480D-03 0.802D+00 0.199D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=1.01D-02 DE= 2.48D-03 OVMax= 4.75D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.24D-05 CP: 9.99D-01 9.83D-01 3.94D-01 E= -8421.22400149038 Delta-E= -0.002703790280 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22400149038 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 1.13D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.190D-02 0.494D+00 0.103D+00 0.404D+00 Coeff-En: 0.000D+00 0.314D+00 0.000D+00 0.686D+00 Coeff: -0.190D-02 0.494D+00 0.103D+00 0.405D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.60D-03 DE=-2.70D-03 OVMax= 1.06D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 7.57D-06 CP: 9.99D-01 9.89D-01 3.24D-01 3.07D-01 E= -8421.22410138161 Delta-E= -0.000099891229 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22410138161 IErMin= 5 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.70D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.116D-02 0.271D+00 0.328D-01 0.364D+00 0.334D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.256D+00 0.744D+00 Coeff: -0.116D-02 0.271D+00 0.328D-01 0.363D+00 0.334D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=2.17D-03 DE=-9.99D-05 OVMax= 1.14D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.53D-06 CP: 9.99D-01 9.90D-01 2.70D-01 6.15D-01 3.71D-01 E= -8421.22414369001 Delta-E= -0.000042308406 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22414369001 IErMin= 6 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.107D+00 0.793D-02 0.184D+00 0.260D+00 0.441D+00 Coeff: -0.486D-03 0.107D+00 0.793D-02 0.184D+00 0.260D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=4.88D-04 DE=-4.23D-05 OVMax= 2.54D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22602692119 Delta-E= -0.001883231173 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22602692119 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=4.88D-04 DE=-1.88D-03 OVMax= 1.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -8421.22603318147 Delta-E= -0.000006260289 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22603318147 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 4.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=7.11D-04 DE=-6.26D-06 OVMax= 1.36D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.01D+00 E= -8421.22602481105 Delta-E= 0.000008370422 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22603318147 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01 0.623D+00 0.366D+00 Coeff: 0.111D-01 0.623D+00 0.366D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.81D-04 DE= 8.37D-06 OVMax= 9.29D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.03D+00 5.05D-01 E= -8421.22603719483 Delta-E= -0.000012383774 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22603719483 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.406D+00 0.259D+00 0.341D+00 Coeff: -0.518D-02 0.406D+00 0.259D+00 0.341D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=1.84D-04 DE=-1.24D-05 OVMax= 3.30D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 1.03D+00 4.92D-01 6.86D-01 E= -8421.22603767179 Delta-E= -0.000000476961 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22603767179 IErMin= 5 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.159D+00 0.107D+00 0.240D+00 0.498D+00 Coeff: -0.453D-02 0.159D+00 0.107D+00 0.240D+00 0.498D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=7.06D-05 DE=-4.77D-07 OVMax= 3.62D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.03D+00 5.07D-01 7.29D-01 7.42D-01 E= -8421.22603770214 Delta-E= -0.000000030348 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22603770214 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.644D-01 0.458D-01 0.139D+00 0.389D+00 0.365D+00 Coeff: -0.279D-02 0.644D-01 0.458D-01 0.139D+00 0.389D+00 0.365D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=7.20D-05 DE=-3.03D-08 OVMax= 3.63D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.03D+00 4.99D-01 7.52D-01 8.86D-01 CP: 3.71D-01 E= -8421.22603771138 Delta-E= -0.000000009240 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22603771138 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.669D-02 0.696D-02 0.566D-01 0.221D+00 0.379D+00 Coeff-Com: 0.332D+00 Coeff: -0.120D-02 0.669D-02 0.696D-02 0.566D-01 0.221D+00 0.379D+00 Coeff: 0.332D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=2.72D-05 DE=-9.24D-09 OVMax= 1.39D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.03D+00 5.05D-01 7.61D-01 8.66D-01 CP: 6.35D-01 6.01D-01 E= -8421.22603772116 Delta-E= -0.000000009779 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22603772116 IErMin= 8 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-03-0.944D-02-0.500D-02 0.111D-01 0.757D-01 0.219D+00 Coeff-Com: 0.239D+00 0.470D+00 Coeff: -0.271D-03-0.944D-02-0.500D-02 0.111D-01 0.757D-01 0.219D+00 Coeff: 0.239D+00 0.470D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=6.83D-06 DE=-9.78D-09 OVMax= 1.79D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.03D+00 5.06D-01 7.68D-01 8.82D-01 CP: 6.30D-01 6.59D-01 8.41D-01 E= -8421.22603772173 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22603772173 IErMin= 9 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-04-0.803D-02-0.490D-02-0.444D-02 0.386D-02 0.789D-01 Coeff-Com: 0.819D-01 0.323D+00 0.530D+00 Coeff: 0.604D-04-0.803D-02-0.490D-02-0.444D-02 0.386D-02 0.789D-01 Coeff: 0.819D-01 0.323D+00 0.530D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.86D-06 DE=-5.78D-10 OVMax= 3.94D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.00D-09 CP: 1.00D+00 1.03D+00 5.06D-01 7.71D-01 8.85D-01 CP: 6.46D-01 6.66D-01 8.79D-01 9.73D-01 E= -8421.22603772145 Delta-E= 0.000000000284 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22603772173 IErMin=10 ErrMin= 7.26D-08 ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.329D-02-0.216D-02-0.605D-02-0.176D-01 0.519D-02 Coeff-Com: -0.858D-02 0.117D+00 0.379D+00 0.536D+00 Coeff: 0.104D-03-0.329D-02-0.216D-02-0.605D-02-0.176D-01 0.519D-02 Coeff: -0.858D-02 0.117D+00 0.379D+00 0.536D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=1.57D-06 DE= 2.84D-10 OVMax= 2.27D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.40D-09 CP: 1.00D+00 1.03D+00 5.07D-01 7.72D-01 8.88D-01 CP: 6.51D-01 6.69D-01 9.24D-01 1.10D+00 8.84D-01 E= -8421.22603772153 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22603772173 IErMin=11 ErrMin= 3.61D-08 ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04-0.421D-03-0.354D-03-0.316D-02-0.137D-01-0.144D-01 Coeff-Com: -0.298D-01 0.337D-02 0.133D+00 0.385D+00 0.540D+00 Coeff: 0.657D-04-0.421D-03-0.354D-03-0.316D-02-0.137D-01-0.144D-01 Coeff: -0.298D-01 0.337D-02 0.133D+00 0.385D+00 0.540D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=6.76D-07 DE=-8.00D-11 OVMax= 1.37D-06 SCF Done: E(UB97D) = -8421.22603772 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784031158D+03 PE=-4.200301514914D+04 EE= 1.418008000297D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 13:17:07 2017, MaxMem= 2147483648 cpu: 8455.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 13:17:09 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 13:17:09 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 13:19:06 2017, MaxMem= 2147483648 cpu: 931.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.67006197D-02 1.23066021D-01-1.56257159D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000102411 -0.000045590 0.000088919 2 33 0.000005264 0.000062305 -0.000072362 3 32 0.000019466 -0.000092233 -0.000054624 4 6 0.000016889 -0.000045611 0.000056344 5 6 -0.000109768 0.000117723 0.000171319 6 6 0.000014556 -0.000063803 -0.000091734 7 1 -0.000003737 -0.000011839 -0.000020656 8 6 -0.000002782 0.000027758 0.000026910 9 1 -0.000003363 0.000005875 -0.000011906 10 6 -0.000036933 0.000081842 -0.000007350 11 1 0.000009400 0.000047182 -0.000035713 12 6 -0.000114886 -0.000049168 0.000012952 13 6 0.000034716 -0.000061136 -0.000075916 14 1 -0.000022688 0.000032315 -0.000073861 15 6 -0.000014143 0.000026685 0.000034096 16 1 -0.000005141 -0.000035201 0.000019939 17 1 0.000000976 0.000023418 -0.000002243 18 1 -0.000011860 -0.000007455 -0.000002561 19 6 0.000043350 0.000036491 0.000034977 20 1 -0.000006580 -0.000105058 0.000018770 21 1 0.000001431 0.000025695 0.000023870 22 1 -0.000003943 0.000015420 -0.000015477 23 6 0.000161769 0.000179663 0.000111721 24 1 -0.000059452 -0.000091015 -0.000025923 25 6 0.000046225 0.000021211 0.000085204 26 1 -0.000018168 -0.000081462 0.000006827 27 1 0.000010238 0.000000786 -0.000024260 28 1 0.000043800 -0.000058786 -0.000042951 29 6 0.000026449 -0.000017229 -0.000078264 30 1 0.000003902 -0.000020397 -0.000014699 31 1 0.000006907 -0.000013198 0.000029311 32 1 -0.000011060 -0.000001501 -0.000044098 33 6 0.000142997 0.000048198 0.000026887 34 6 -0.000085767 0.000101220 -0.000003605 35 6 -0.000081176 -0.000063161 0.000001616 36 1 0.000036593 0.000007798 0.000017067 37 6 0.000037223 -0.000000507 0.000010437 38 1 -0.000011395 -0.000000588 0.000012536 39 6 -0.000013014 -0.000003455 0.000010311 40 1 0.000022503 0.000031985 0.000040226 41 6 0.000103206 -0.000085167 0.000017624 42 6 0.000057004 0.000039593 -0.000135313 43 1 0.000043475 0.000001939 0.000021089 44 6 -0.000102518 -0.000032423 -0.000070811 45 1 0.000019976 0.000032944 0.000001583 46 1 -0.000014361 -0.000023626 0.000035105 47 1 0.000024723 0.000014079 -0.000053176 48 6 0.000036155 0.000016629 0.000091480 49 1 -0.000068589 0.000011973 -0.000025189 50 1 -0.000028084 -0.000003319 0.000014592 51 1 0.000012409 -0.000029525 -0.000036244 52 6 -0.000140800 0.000103012 0.000081375 53 1 -0.000020043 -0.000024103 0.000060639 54 6 0.000005594 -0.000024505 -0.000112218 55 1 -0.000000453 -0.000044601 -0.000037620 56 1 0.000007238 0.000026180 -0.000007010 57 1 -0.000028695 0.000042901 0.000046117 58 6 0.000053425 -0.000002743 -0.000040159 59 1 -0.000075731 0.000016766 -0.000051070 60 1 0.000011124 -0.000020072 -0.000030123 61 1 -0.000001955 -0.000067157 -0.000014268 62 6 0.000074814 -0.000037972 -0.000045781 63 6 0.000062548 0.000074422 0.000053817 64 6 0.000067403 -0.000027763 -0.000000180 65 1 0.000011272 0.000034190 0.000003194 66 6 0.000039333 0.000017376 -0.000007536 67 1 0.000006349 0.000008776 0.000003285 68 6 0.000012638 -0.000012637 -0.000047500 69 1 -0.000014457 -0.000013709 -0.000003835 70 6 -0.000059836 -0.000006759 -0.000065916 71 6 0.000059968 0.000132152 -0.000026150 72 1 -0.000052088 0.000103664 0.000037889 73 6 -0.000140562 -0.000096785 -0.000033204 74 1 0.000006883 0.000022687 0.000009693 75 1 0.000021880 -0.000004180 0.000034040 76 1 -0.000003047 -0.000064251 -0.000031746 77 6 -0.000047594 0.000004061 0.000029080 78 1 -0.000015441 -0.000019813 -0.000001193 79 1 0.000049338 -0.000019702 0.000003163 80 1 -0.000014854 -0.000001925 0.000009517 81 6 -0.000004862 -0.000089370 0.000011819 82 1 -0.000036786 0.000015271 -0.000035363 83 6 -0.000033214 0.000013055 -0.000021558 84 6 -0.000044013 -0.000014453 0.000046583 85 6 0.000039622 -0.000011237 0.000000622 86 1 -0.000008992 0.000017849 -0.000012543 87 6 -0.000007686 -0.000015159 -0.000009580 88 1 -0.000000949 -0.000008413 0.000001643 89 6 0.000004990 0.000042856 0.000011585 90 1 0.000002670 0.000002334 -0.000017271 91 6 0.000125134 -0.000157056 -0.000007170 92 6 0.000010553 -0.000067668 0.000016557 93 1 -0.000013102 0.000055583 -0.000003384 94 6 0.000008211 -0.000010447 -0.000018403 95 1 -0.000001680 -0.000001070 -0.000005737 96 1 -0.000009293 0.000016154 0.000014402 97 1 0.000007522 -0.000007034 0.000054667 98 6 -0.000016333 -0.000027856 0.000057300 99 1 -0.000041783 0.000035698 -0.000011598 100 1 0.000005156 -0.000004921 0.000004350 101 1 0.000002082 0.000020376 0.000015845 102 6 -0.000121519 0.000019625 0.000045280 103 1 0.000046817 -0.000026298 -0.000074235 104 6 -0.000007705 -0.000026567 0.000026515 105 1 -0.000008034 0.000008032 0.000001774 106 1 0.000047913 0.000006937 -0.000000150 107 1 -0.000036372 0.000003946 -0.000012108 108 6 0.000014467 0.000002638 0.000034451 109 1 -0.000028028 0.000004605 0.000038780 110 1 0.000006936 -0.000001077 -0.000008183 111 1 -0.000007074 0.000010183 -0.000016075 112 6 0.000023670 0.000069605 0.000007566 113 1 0.000003933 0.000008119 -0.000007777 114 1 -0.000017350 0.000031040 -0.000021680 115 1 -0.000026653 0.000003451 0.000012903 116 6 -0.000000780 0.000032628 0.000019072 117 1 -0.000001993 -0.000007313 0.000017860 118 1 0.000001321 -0.000012984 0.000021057 119 1 -0.000005656 0.000003154 0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179663 RMS 0.000046832 Leave Link 716 at Sat Oct 7 13:19:06 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350273 RMS 0.000058468 Search for a local minimum. Step number 45 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58468D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -1.05D-04 DEPred=-1.25D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 2.5343D-01 1.2417D+00 Trust test= 8.40D-01 RLast= 4.14D-01 DXMaxT set to 2.53D-01 ITU= 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 ITU= 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00060 0.00212 0.00225 0.00228 0.00230 Eigenvalues --- 0.00231 0.00231 0.00232 0.00235 0.00236 Eigenvalues --- 0.00238 0.00239 0.00245 0.00250 0.00261 Eigenvalues --- 0.00269 0.00316 0.00425 0.00456 0.00587 Eigenvalues --- 0.00706 0.00804 0.00921 0.00995 0.01155 Eigenvalues --- 0.01191 0.01216 0.01280 0.01290 0.01352 Eigenvalues --- 0.01377 0.01434 0.01631 0.01709 0.01789 Eigenvalues --- 0.01905 0.01978 0.02041 0.02073 0.02104 Eigenvalues --- 0.02113 0.02118 0.02126 0.02132 0.02137 Eigenvalues --- 0.02146 0.02155 0.02163 0.02169 0.02171 Eigenvalues --- 0.02183 0.02195 0.02201 0.02217 0.02280 Eigenvalues --- 0.02436 0.02546 0.02751 0.02846 0.03398 Eigenvalues --- 0.03629 0.03677 0.03730 0.03758 0.03847 Eigenvalues --- 0.03864 0.03898 0.03991 0.04347 0.04621 Eigenvalues --- 0.04785 0.04859 0.04874 0.04907 0.04927 Eigenvalues --- 0.04994 0.05029 0.05062 0.05244 0.05303 Eigenvalues --- 0.05368 0.05374 0.05398 0.05400 0.05414 Eigenvalues --- 0.05427 0.05446 0.05452 0.05456 0.05459 Eigenvalues --- 0.05461 0.05463 0.05472 0.05482 0.05485 Eigenvalues --- 0.05500 0.05506 0.05538 0.05539 0.05540 Eigenvalues --- 0.05551 0.05554 0.05561 0.05567 0.05578 Eigenvalues --- 0.05580 0.05582 0.05587 0.05590 0.05593 Eigenvalues --- 0.05602 0.05616 0.05653 0.05691 0.05725 Eigenvalues --- 0.05771 0.06034 0.06097 0.06360 0.07586 Eigenvalues --- 0.08011 0.08415 0.08734 0.10347 0.11459 Eigenvalues --- 0.12389 0.13365 0.13741 0.14499 0.14849 Eigenvalues --- 0.15292 0.15330 0.15662 0.15752 0.15809 Eigenvalues --- 0.15935 0.15946 0.15974 0.15991 0.15993 Eigenvalues --- 0.15994 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16007 Eigenvalues --- 0.16010 0.16014 0.16021 0.16023 0.16028 Eigenvalues --- 0.16035 0.16042 0.16051 0.16056 0.16066 Eigenvalues --- 0.16072 0.16084 0.16090 0.16128 0.16150 Eigenvalues --- 0.16187 0.16247 0.16349 0.16357 0.16564 Eigenvalues --- 0.16648 0.16926 0.17268 0.17338 0.17772 Eigenvalues --- 0.17855 0.18096 0.18230 0.18328 0.18426 Eigenvalues --- 0.18708 0.19125 0.19249 0.19620 0.20344 Eigenvalues --- 0.20574 0.21350 0.22031 0.22125 0.22151 Eigenvalues --- 0.22193 0.23278 0.23506 0.23535 0.23639 Eigenvalues --- 0.23940 0.24629 0.24743 0.24929 0.24971 Eigenvalues --- 0.25073 0.25681 0.26248 0.26341 0.27205 Eigenvalues --- 0.28069 0.28123 0.28200 0.28256 0.28298 Eigenvalues --- 0.28341 0.28371 0.28394 0.28411 0.28442 Eigenvalues --- 0.28465 0.28507 0.28564 0.28663 0.28731 Eigenvalues --- 0.29055 0.29151 0.29477 0.29520 0.29729 Eigenvalues --- 0.29804 0.30220 0.30589 0.31313 0.31417 Eigenvalues --- 0.32237 0.33176 0.33536 0.33767 0.33771 Eigenvalues --- 0.33781 0.33786 0.33790 0.33793 0.33797 Eigenvalues --- 0.33807 0.33815 0.33817 0.33818 0.33829 Eigenvalues --- 0.33840 0.33843 0.33845 0.33862 0.33867 Eigenvalues --- 0.33878 0.33882 0.33889 0.33890 0.33894 Eigenvalues --- 0.33898 0.33900 0.33912 0.33919 0.33921 Eigenvalues --- 0.33928 0.33939 0.33949 0.33954 0.33984 Eigenvalues --- 0.34005 0.34028 0.34043 0.34048 0.34079 Eigenvalues --- 0.34083 0.34096 0.34148 0.34181 0.34195 Eigenvalues --- 0.34251 0.34274 0.34309 0.34358 0.34412 Eigenvalues --- 0.34483 0.34517 0.34657 0.34790 0.34844 Eigenvalues --- 0.34915 0.34918 0.34920 0.34924 0.34926 Eigenvalues --- 0.34951 0.34983 0.35021 0.35066 0.35111 Eigenvalues --- 0.35133 0.35175 0.35247 0.35421 0.36563 Eigenvalues --- 0.38011 0.38465 0.39181 0.39521 0.40602 Eigenvalues --- 0.41094 0.42139 0.42659 0.42892 0.43107 Eigenvalues --- 0.44293 0.45040 0.45211 0.45251 0.45365 Eigenvalues --- 0.45445 0.45560 0.45703 0.46100 0.46503 Eigenvalues --- 0.46638 0.46752 0.46988 0.56276 0.60742 Eigenvalues --- 0.64044 0.67865 0.74053 0.84066 1.19406 Eigenvalues --- 2.41027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-4.09014531D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.55D-06 SmlDif= 1.00D-05 RMS Error= 0.1846287528D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92479 0.18059 -0.90765 0.68040 0.12187 Iteration 1 RMS(Cart)= 0.00434556 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 ITry= 1 IFail=0 DXMaxC= 3.25D-02 DCOld= 1.00D+10 DXMaxT= 2.53D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77882 0.00000 0.00170 -0.00137 0.00033 4.77915 R2 3.78417 -0.00001 0.00046 0.00013 0.00059 3.78477 R3 3.79618 -0.00006 0.00001 -0.00009 -0.00009 3.79609 R4 4.72222 -0.00003 -0.00025 0.00026 0.00001 4.72222 R5 3.79656 -0.00008 0.00012 -0.00004 0.00008 3.79664 R6 3.79938 -0.00017 -0.00055 -0.00010 -0.00065 3.79873 R7 2.67872 0.00001 -0.00001 0.00011 0.00010 2.67882 R8 2.68250 -0.00008 0.00011 -0.00006 0.00005 2.68255 R9 2.65071 -0.00001 0.00003 -0.00010 -0.00007 2.65064 R10 2.88374 0.00001 -0.00003 -0.00003 -0.00006 2.88368 R11 2.05668 0.00001 0.00002 0.00000 0.00002 2.05670 R12 2.63237 -0.00001 -0.00010 0.00003 -0.00006 2.63231 R13 2.05775 0.00001 0.00001 0.00000 0.00001 2.05775 R14 2.63031 0.00002 0.00005 -0.00007 -0.00002 2.63028 R15 2.05742 -0.00005 -0.00004 -0.00002 -0.00006 2.05736 R16 2.64941 0.00009 -0.00001 0.00012 0.00011 2.64952 R17 2.88784 0.00006 -0.00011 0.00007 -0.00004 2.88780 R18 2.07163 -0.00006 -0.00008 -0.00003 -0.00011 2.07152 R19 2.91392 0.00002 0.00001 -0.00004 -0.00003 2.91389 R20 2.91341 -0.00004 -0.00011 0.00010 -0.00001 2.91340 R21 2.07503 -0.00002 -0.00002 0.00002 0.00000 2.07503 R22 2.07547 0.00002 0.00002 0.00001 0.00003 2.07549 R23 2.07390 0.00000 -0.00001 0.00000 -0.00001 2.07389 R24 2.07282 0.00010 0.00009 -0.00002 0.00007 2.07289 R25 2.07592 0.00001 0.00000 0.00001 0.00001 2.07593 R26 2.07651 0.00001 0.00002 0.00000 0.00002 2.07653 R27 2.06730 -0.00005 -0.00013 -0.00006 -0.00019 2.06711 R28 2.90825 0.00006 0.00005 0.00007 0.00012 2.90837 R29 2.91543 -0.00011 -0.00012 -0.00006 -0.00018 2.91525 R30 2.07643 0.00001 0.00003 0.00002 0.00005 2.07648 R31 2.07553 -0.00002 -0.00001 -0.00003 -0.00004 2.07548 R32 2.06848 0.00007 0.00007 0.00005 0.00012 2.06859 R33 2.07436 -0.00002 -0.00001 -0.00001 -0.00003 2.07433 R34 2.07650 0.00003 0.00003 0.00001 0.00004 2.07654 R35 2.07510 0.00002 0.00003 -0.00002 0.00001 2.07511 R36 2.68165 0.00014 0.00010 0.00007 0.00017 2.68182 R37 2.68076 -0.00004 0.00022 -0.00016 0.00005 2.68081 R38 2.64980 0.00009 0.00008 0.00000 0.00008 2.64988 R39 2.88216 0.00013 0.00017 0.00014 0.00030 2.88246 R40 2.05763 -0.00003 -0.00003 -0.00001 -0.00004 2.05759 R41 2.63283 0.00003 -0.00003 0.00006 0.00003 2.63287 R42 2.05771 0.00000 0.00000 0.00001 0.00001 2.05771 R43 2.63058 -0.00003 0.00008 -0.00004 0.00004 2.63062 R44 2.05696 0.00002 -0.00004 0.00000 -0.00004 2.05692 R45 2.64873 -0.00008 -0.00006 0.00010 0.00004 2.64878 R46 2.89001 -0.00016 -0.00006 0.00000 -0.00006 2.88995 R47 2.05931 0.00001 -0.00001 0.00003 0.00002 2.05933 R48 2.90991 0.00009 0.00007 0.00009 0.00016 2.91007 R49 2.91276 -0.00007 -0.00002 -0.00008 -0.00011 2.91266 R50 2.07653 -0.00003 -0.00007 0.00001 -0.00006 2.07647 R51 2.07549 -0.00004 -0.00005 0.00001 -0.00004 2.07545 R52 2.06837 -0.00005 0.00001 -0.00007 -0.00006 2.06831 R53 2.07286 -0.00007 -0.00005 0.00000 -0.00005 2.07281 R54 2.07678 -0.00001 0.00003 -0.00004 -0.00001 2.07677 R55 2.07552 0.00004 0.00007 0.00000 0.00007 2.07559 R56 2.07509 -0.00003 0.00007 0.00003 0.00010 2.07518 R57 2.91298 -0.00003 -0.00004 -0.00006 -0.00010 2.91288 R58 2.91376 -0.00008 -0.00016 0.00003 -0.00013 2.91363 R59 2.07555 0.00004 -0.00002 0.00003 0.00002 2.07557 R60 2.07551 0.00001 -0.00001 -0.00004 -0.00004 2.07547 R61 2.07108 -0.00004 -0.00007 -0.00002 -0.00008 2.07100 R62 2.07313 0.00008 0.00001 -0.00009 -0.00007 2.07305 R63 2.07647 -0.00003 0.00000 -0.00003 -0.00004 2.07643 R64 2.07608 0.00006 0.00003 -0.00005 -0.00002 2.07605 R65 2.67817 -0.00019 -0.00009 -0.00003 -0.00012 2.67805 R66 2.68589 -0.00017 -0.00012 0.00006 -0.00006 2.68583 R67 2.65170 0.00009 0.00006 0.00001 0.00007 2.65177 R68 2.88393 0.00010 0.00001 0.00006 0.00007 2.88399 R69 2.05653 -0.00003 -0.00002 0.00001 -0.00001 2.05652 R70 2.62951 0.00006 0.00002 0.00000 0.00003 2.62954 R71 2.05782 0.00000 0.00000 0.00001 0.00000 2.05783 R72 2.63064 0.00002 0.00000 -0.00001 -0.00001 2.63064 R73 2.05725 -0.00002 -0.00002 0.00000 -0.00002 2.05722 R74 2.64915 0.00003 -0.00001 0.00005 0.00003 2.64918 R75 2.88924 0.00004 -0.00005 0.00011 0.00006 2.88930 R76 2.07037 0.00011 0.00002 0.00007 0.00009 2.07045 R77 2.91413 0.00016 0.00018 0.00007 0.00025 2.91439 R78 2.91204 -0.00005 0.00014 -0.00028 -0.00014 2.91190 R79 2.07562 -0.00002 0.00001 0.00001 0.00002 2.07564 R80 2.07164 -0.00003 -0.00002 0.00003 0.00001 2.07165 R81 2.07106 -0.00002 -0.00004 0.00005 0.00000 2.07107 R82 2.07240 -0.00002 -0.00004 0.00004 0.00000 2.07240 R83 2.07290 -0.00003 -0.00008 0.00003 -0.00005 2.07285 R84 2.07601 -0.00002 -0.00003 0.00001 -0.00002 2.07599 R85 2.06642 0.00003 0.00000 0.00005 0.00004 2.06646 R86 2.90840 0.00007 0.00006 0.00009 0.00015 2.90855 R87 2.91723 0.00004 0.00000 0.00008 0.00008 2.91732 R88 2.67284 -0.00020 -0.00010 -0.00001 -0.00011 2.67273 R89 2.68269 -0.00011 0.00007 -0.00029 -0.00023 2.68246 R90 2.65359 -0.00001 0.00004 -0.00006 -0.00003 2.65356 R91 2.88059 -0.00007 -0.00007 0.00009 0.00002 2.88062 R92 2.05752 0.00001 0.00000 0.00001 0.00001 2.05753 R93 2.62752 0.00001 -0.00001 0.00011 0.00010 2.62762 R94 2.05804 -0.00001 0.00000 -0.00001 -0.00001 2.05803 R95 2.63590 0.00005 0.00005 -0.00008 -0.00002 2.63588 R96 2.05443 -0.00001 -0.00001 0.00003 0.00002 2.05445 R97 2.64684 0.00006 -0.00003 0.00009 0.00006 2.64691 R98 2.88581 0.00005 0.00007 0.00001 0.00008 2.88589 R99 2.05969 -0.00004 -0.00005 0.00004 -0.00001 2.05969 R100 2.90921 0.00000 -0.00007 0.00008 0.00001 2.90922 R101 2.91369 -0.00002 -0.00005 0.00001 -0.00004 2.91365 R102 2.07593 0.00000 0.00000 -0.00002 -0.00001 2.07592 R103 2.07566 -0.00002 -0.00004 0.00002 -0.00002 2.07564 R104 2.07000 0.00005 0.00007 -0.00002 0.00005 2.07005 R105 2.07714 0.00004 0.00003 0.00002 0.00005 2.07719 R106 2.07659 0.00000 0.00001 -0.00001 0.00000 2.07659 R107 2.07520 0.00001 0.00003 -0.00001 0.00002 2.07522 R108 2.07891 0.00000 0.00002 -0.00005 -0.00003 2.07888 R109 2.91955 0.00000 -0.00006 -0.00004 -0.00010 2.91945 R110 2.90612 0.00004 0.00006 0.00001 0.00007 2.90619 R111 2.07695 0.00001 0.00002 -0.00003 -0.00001 2.07694 R112 2.07664 -0.00003 -0.00004 0.00001 -0.00003 2.07661 R113 2.07527 0.00002 -0.00003 0.00004 0.00001 2.07529 R114 2.07465 -0.00002 -0.00002 -0.00004 -0.00005 2.07460 R115 2.07447 -0.00001 0.00000 0.00000 0.00000 2.07447 R116 2.07584 0.00001 0.00001 0.00002 0.00003 2.07587 R117 2.07565 0.00000 -0.00002 0.00000 -0.00002 2.07563 R118 2.06893 0.00004 0.00003 -0.00001 0.00001 2.06894 R119 2.07622 -0.00003 -0.00001 -0.00003 -0.00003 2.07619 R120 2.07474 0.00001 0.00000 -0.00001 -0.00001 2.07473 R121 2.07658 0.00001 0.00001 0.00000 0.00001 2.07659 R122 2.07510 -0.00001 0.00000 -0.00002 -0.00002 2.07508 A1 2.01923 0.00007 -0.00054 -0.00024 -0.00077 2.01846 A2 1.61187 -0.00013 -0.00049 0.00017 -0.00031 1.61156 A3 1.75657 -0.00020 -0.00070 -0.00003 -0.00072 1.75585 A4 2.04855 -0.00004 0.00074 -0.00080 -0.00005 2.04850 A5 1.66752 0.00015 0.00178 -0.00098 0.00082 1.66834 A6 1.72294 -0.00029 -0.00002 -0.00022 -0.00021 1.72273 A7 1.65093 0.00001 -0.00102 0.00145 0.00043 1.65136 A8 2.14547 0.00017 -0.00012 0.00027 0.00015 2.14563 A9 2.04368 -0.00021 0.00025 -0.00019 0.00006 2.04375 A10 2.09318 0.00004 -0.00011 -0.00005 -0.00017 2.09302 A11 2.07210 0.00000 0.00011 0.00003 0.00015 2.07225 A12 2.15880 0.00002 0.00019 -0.00005 0.00014 2.15895 A13 2.05228 -0.00002 -0.00031 0.00002 -0.00029 2.05199 A14 2.07631 0.00001 -0.00001 0.00000 -0.00001 2.07630 A15 2.12012 -0.00001 -0.00004 0.00002 -0.00001 2.12010 A16 2.08670 0.00000 0.00005 -0.00003 0.00002 2.08672 A17 2.09961 -0.00002 0.00002 -0.00004 -0.00001 2.09960 A18 2.08217 0.00001 -0.00002 -0.00002 -0.00004 2.08214 A19 2.10099 0.00001 0.00000 0.00006 0.00006 2.10105 A20 2.09171 -0.00004 -0.00013 0.00000 -0.00013 2.09158 A21 2.11778 -0.00001 0.00005 0.00001 0.00006 2.11785 A22 2.07367 0.00005 0.00008 -0.00001 0.00007 2.07374 A23 2.07493 -0.00003 0.00000 0.00001 0.00002 2.07495 A24 2.16416 -0.00032 -0.00039 -0.00001 -0.00040 2.16376 A25 2.04304 0.00035 0.00036 0.00000 0.00036 2.04340 A26 1.89752 0.00004 0.00014 -0.00011 0.00003 1.89755 A27 1.96019 -0.00009 -0.00049 0.00018 -0.00031 1.95988 A28 1.94423 0.00002 0.00012 0.00009 0.00020 1.94443 A29 1.84787 0.00001 0.00022 0.00005 0.00027 1.84814 A30 1.87874 -0.00006 -0.00024 0.00005 -0.00020 1.87855 A31 1.93062 0.00008 0.00027 -0.00026 0.00002 1.93064 A32 1.94801 -0.00005 -0.00026 0.00003 -0.00023 1.94777 A33 1.91164 0.00004 0.00029 -0.00011 0.00018 1.91182 A34 1.93564 -0.00001 -0.00013 0.00012 -0.00001 1.93563 A35 1.88240 0.00001 0.00016 -0.00008 0.00008 1.88249 A36 1.88829 0.00001 -0.00011 0.00002 -0.00008 1.88821 A37 1.89634 0.00000 0.00007 0.00001 0.00008 1.89642 A38 1.94518 -0.00005 -0.00024 0.00028 0.00004 1.94522 A39 1.92639 -0.00004 -0.00010 -0.00002 -0.00011 1.92628 A40 1.92349 0.00003 0.00022 -0.00023 -0.00001 1.92348 A41 1.88744 0.00005 0.00018 -0.00006 0.00011 1.88756 A42 1.88617 0.00001 -0.00002 0.00001 -0.00001 1.88616 A43 1.89374 0.00000 -0.00003 0.00002 -0.00002 1.89372 A44 1.89795 0.00001 0.00001 -0.00012 -0.00011 1.89784 A45 1.96430 0.00015 0.00058 -0.00021 0.00036 1.96467 A46 1.93026 -0.00011 -0.00037 0.00034 -0.00003 1.93022 A47 1.87050 -0.00012 -0.00058 -0.00007 -0.00065 1.86986 A48 1.85750 0.00007 0.00036 -0.00005 0.00031 1.85781 A49 1.93871 0.00000 -0.00002 0.00011 0.00009 1.93880 A50 1.93048 0.00011 0.00048 -0.00015 0.00034 1.93082 A51 1.91977 -0.00002 -0.00025 0.00015 -0.00011 1.91966 A52 1.93708 0.00002 -0.00001 0.00009 0.00008 1.93716 A53 1.88672 -0.00005 -0.00019 0.00003 -0.00016 1.88655 A54 1.89599 -0.00004 0.00011 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-0.00105 -0.00056 -0.00161 -0.90730 D301 -3.00247 0.00002 -0.00106 -0.00057 -0.00163 -3.00410 D302 1.20724 0.00002 -0.00093 -0.00073 -0.00166 1.20558 D303 1.17537 -0.00002 -0.00134 -0.00059 -0.00192 1.17345 D304 -0.92141 -0.00002 -0.00135 -0.00060 -0.00194 -0.92335 D305 -2.99488 -0.00001 -0.00122 -0.00075 -0.00198 -2.99686 D306 -3.07951 -0.00002 -0.00126 -0.00057 -0.00183 -3.08135 D307 1.10689 -0.00002 -0.00127 -0.00058 -0.00185 1.10504 D308 -0.96658 -0.00001 -0.00115 -0.00074 -0.00188 -0.96846 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.032502 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-3.581508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 13:19:07 2017, MaxMem= 2147483648 cpu: 8.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.72D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.892582 -0.440709 0.732494 2 33 0 -1.774785 -0.019899 0.556536 3 32 0 0.069394 -0.649736 -1.007682 4 6 0 3.629205 -1.329775 0.279765 5 6 0 3.713885 -2.483084 -0.540120 6 6 0 4.981782 -2.983007 -0.871720 7 1 0 5.051949 -3.848888 -1.527352 8 6 0 6.145502 -2.405249 -0.369447 9 1 0 7.120225 -2.806439 -0.642766 10 6 0 6.047711 -1.333664 0.513440 11 1 0 6.949352 -0.907875 0.950513 12 6 0 4.804495 -0.787556 0.862686 13 6 0 2.497378 -3.220072 -1.092907 14 1 0 1.599648 -2.846243 -0.586957 15 6 0 2.547534 -4.733244 -0.800601 16 1 0 3.370456 -5.221854 -1.338923 17 1 0 1.608262 -5.201285 -1.124603 18 1 0 2.681233 -4.920541 0.272459 19 6 0 2.322897 -2.964406 -2.603219 20 1 0 2.213137 -1.894517 -2.818949 21 1 0 1.429615 -3.482447 -2.978001 22 1 0 3.198106 -3.335229 -3.154559 23 6 0 4.803131 0.326007 1.909224 24 1 0 3.769063 0.626885 2.100847 25 6 0 5.560428 1.580267 1.438070 26 1 0 6.617327 1.346250 1.249357 27 1 0 5.516298 2.358311 2.211995 28 1 0 5.121441 1.981220 0.518944 29 6 0 5.363722 -0.189500 3.250815 30 1 0 4.800888 -1.065180 3.599133 31 1 0 5.296442 0.599024 4.013177 32 1 0 6.418526 -0.478082 3.151169 33 6 0 2.297231 1.453493 0.199995 34 6 0 2.940205 1.795793 -1.017963 35 6 0 3.250011 3.141903 -1.259475 36 1 0 3.753682 3.405187 -2.188208 37 6 0 2.930312 4.139689 -0.341122 38 1 0 3.193474 5.176934 -0.542522 39 6 0 2.242473 3.802231 0.821137 40 1 0 1.954103 4.582474 1.523165 41 6 0 1.896894 2.473072 1.101487 42 6 0 3.293047 0.792157 -2.111060 43 1 0 2.982848 -0.200120 -1.784374 44 6 0 4.808930 0.728828 -2.374725 45 1 0 5.183958 1.696736 -2.735165 46 1 0 5.022475 -0.027803 -3.141621 47 1 0 5.352580 0.458379 -1.464100 48 6 0 2.522247 1.091829 -3.411715 49 1 0 1.440471 1.035352 -3.239309 50 1 0 2.790328 0.356641 -4.183326 51 1 0 2.763085 2.092655 -3.794764 52 6 0 1.096916 2.203433 2.376665 53 1 0 0.803881 1.145177 2.388425 54 6 0 -0.208070 3.022824 2.416826 55 1 0 0.001329 4.100376 2.454103 56 1 0 -0.787732 2.758400 3.311429 57 1 0 -0.828028 2.824974 1.535032 58 6 0 1.946770 2.459874 3.637306 59 1 0 2.844937 1.830060 3.645466 60 1 0 1.362849 2.243271 4.542559 61 1 0 2.266630 3.510085 3.678121 62 6 0 -2.991257 1.477244 -0.004910 63 6 0 -2.608643 2.504124 -0.903508 64 6 0 -3.581073 3.418803 -1.335785 65 1 0 -3.296151 4.186789 -2.052257 66 6 0 -4.889122 3.369369 -0.863753 67 1 0 -5.630015 4.083856 -1.219291 68 6 0 -5.230682 2.418346 0.093722 69 1 0 -6.237634 2.405189 0.507246 70 6 0 -4.299592 1.475021 0.550333 71 6 0 -1.192364 2.694867 -1.439124 72 1 0 -0.511074 2.030523 -0.896067 73 6 0 -0.679348 4.130212 -1.204471 74 1 0 -1.236385 4.856889 -1.811181 75 1 0 0.380155 4.187516 -1.480111 76 1 0 -0.776421 4.415080 -0.150640 77 6 0 -1.104451 2.339818 -2.935991 78 1 0 -1.305117 1.275610 -3.108828 79 1 0 -0.101714 2.566552 -3.318500 80 1 0 -1.835612 2.926019 -3.509241 81 6 0 -4.755582 0.546684 1.676367 82 1 0 -3.928351 -0.112514 1.953748 83 6 0 -2.965567 -1.570743 0.089823 84 6 0 -3.569346 -1.687884 -1.183799 85 6 0 -4.439416 -2.764492 -1.419767 86 1 0 -4.915631 -2.851617 -2.395016 87 6 0 -4.694554 -3.716979 -0.439410 88 1 0 -5.376643 -4.542093 -0.639407 89 6 0 -4.062705 -3.616317 0.800039 90 1 0 -4.255189 -4.373640 1.555914 91 6 0 -3.194610 -2.555091 1.086604 92 6 0 -3.298524 -0.742547 -2.348555 93 1 0 -2.609574 0.032265 -2.012432 94 6 0 -4.572421 -0.023953 -2.829018 95 1 0 -5.322891 -0.746407 -3.177760 96 1 0 -4.330871 0.648143 -3.663513 97 1 0 -5.007929 0.572393 -2.019908 98 6 0 -2.602681 -1.487470 -3.505343 99 1 0 -1.673156 -1.960217 -3.157875 100 1 0 -2.356637 -0.782993 -4.312016 101 1 0 -3.251203 -2.271261 -3.918916 102 6 0 -2.470940 -2.512830 2.430739 103 1 0 -2.349429 -1.456345 2.712313 104 6 0 -1.053877 -3.108273 2.275466 105 1 0 -1.122171 -4.170423 2.001366 106 1 0 -0.493065 -3.023824 3.216704 107 1 0 -0.491756 -2.587896 1.488538 108 6 0 -3.221305 -3.196213 3.586180 109 1 0 -4.251182 -2.824958 3.668347 110 1 0 -2.699700 -2.995683 4.531060 111 1 0 -3.257731 -4.286240 3.454932 112 6 0 -5.934538 -0.348857 1.255643 113 1 0 -6.223056 -1.006806 2.086484 114 1 0 -5.665358 -0.972810 0.397219 115 1 0 -6.807237 0.262166 0.987083 116 6 0 -5.099853 1.362705 2.940819 117 1 0 -4.246175 1.978103 3.253713 118 1 0 -5.366096 0.684259 3.763237 119 1 0 -5.952856 2.029773 2.758620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760972 0.0416409 0.0370016 Leave Link 202 at Sat Oct 7 13:19:07 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10997.9094737919 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341480004 Hartrees. Nuclear repulsion after empirical dispersion term = 10997.5753257915 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 13:19:08 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8393761234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1510 1517 1529 1535 1541 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 13:26:29 2017, MaxMem= 2147483648 cpu: 3532.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 13:26:30 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000007 0.000173 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26398988165 Leave Link 401 at Sat Oct 7 13:27:12 2017, MaxMem= 2147483648 cpu: 337.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22404601003 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22404601003 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 2.37D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.21D-03 OVMax= 2.21D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -8421.22413563022 Delta-E= -0.000089620182 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22413563022 IErMin= 2 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 2.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.988D+00 Coeff: 0.119D-01 0.988D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=8.38D-04 DE=-8.96D-05 OVMax= 1.75D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22602297000 Delta-E= -0.001887339786 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22602297000 IErMin= 1 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=8.38D-04 DE=-1.89D-03 OVMax= 5.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -8421.22601383556 Delta-E= 0.000009134437 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22602297000 IErMin= 1 ErrMin= 3.31D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=1.79D-03 DE= 9.13D-06 OVMax= 8.27D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.76D-06 CP: 1.00D+00 9.47D-01 E= -8421.22601757226 Delta-E= -0.000003736695 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22602297000 IErMin= 1 ErrMin= 3.31D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-01 0.452D+00 0.482D+00 Coeff: 0.652D-01 0.452D+00 0.482D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.40D-03 DE=-3.74D-06 OVMax= 7.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.00D+00 4.06D-01 E= -8421.22602963592 Delta-E= -0.000012063661 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22602963592 IErMin= 1 ErrMin= 3.31D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 5.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02 0.346D+00 0.409D+00 0.242D+00 Coeff: 0.307D-02 0.346D+00 0.409D+00 0.242D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=7.21D-04 DE=-1.21D-05 OVMax= 3.57D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.27D-07 CP: 1.00D+00 9.97D-01 5.81D-01 2.27D-01 E= -8421.22603513397 Delta-E= -0.000005498048 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22603513397 IErMin= 5 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.222D+00 0.268D+00 0.192D+00 0.323D+00 Coeff: -0.560D-02 0.222D+00 0.268D+00 0.192D+00 0.323D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=1.87D-04 DE=-5.50D-06 OVMax= 9.40D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.00D+00 5.35D-01 3.70D-01 6.82D-01 E= -8421.22603547753 Delta-E= -0.000000343563 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22603547753 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.844D-01 0.103D+00 0.790D-01 0.222D+00 0.516D+00 Coeff: -0.388D-02 0.844D-01 0.103D+00 0.790D-01 0.222D+00 0.516D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=3.05D-05 DE=-3.44D-07 OVMax= 1.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.00D+00 5.44D-01 3.49D-01 7.56D-01 CP: 9.54D-01 E= -8421.22603549348 Delta-E= -0.000000015953 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22603549348 IErMin= 7 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 6.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.103D-01 0.130D-01 0.116D-01 0.942D-01 0.386D+00 Coeff-Com: 0.486D+00 Coeff: -0.138D-02 0.103D-01 0.130D-01 0.116D-01 0.942D-01 0.386D+00 Coeff: 0.486D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.79D-05 DE=-1.60D-08 OVMax= 3.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.00D+00 5.43D-01 3.59D-01 7.74D-01 CP: 9.98D-01 7.96D-01 E= -8421.22603549849 Delta-E= -0.000000005009 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22603549849 IErMin= 8 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03-0.387D-02-0.424D-02-0.282D-02 0.400D-01 0.208D+00 Coeff-Com: 0.353D+00 0.411D+00 Coeff: -0.468D-03-0.387D-02-0.424D-02-0.282D-02 0.400D-01 0.208D+00 Coeff: 0.353D+00 0.411D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=4.81D-06 DE=-5.01D-09 OVMax= 9.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.00D+00 5.44D-01 3.58D-01 7.85D-01 CP: 1.00D+00 8.18D-01 8.49D-01 E= -8421.22603549996 Delta-E= -0.000000001462 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22603549996 IErMin= 9 ErrMin= 2.49D-07 ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-04-0.495D-02-0.566D-02-0.480D-02 0.856D-02 0.633D-01 Coeff-Com: 0.151D+00 0.308D+00 0.484D+00 Coeff: -0.556D-04-0.495D-02-0.566D-02-0.480D-02 0.856D-02 0.633D-01 Coeff: 0.151D+00 0.308D+00 0.484D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=4.05D-06 DE=-1.46D-09 OVMax= 5.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.59D-09 CP: 1.00D+00 1.00D+00 5.44D-01 3.58D-01 7.90D-01 CP: 1.01D+00 8.37D-01 8.91D-01 8.16D-01 E= -8421.22603549935 Delta-E= 0.000000000604 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22603549996 IErMin=10 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-04-0.284D-02-0.322D-02-0.299D-02-0.293D-02-0.203D-02 Coeff-Com: 0.307D-01 0.128D+00 0.343D+00 0.512D+00 Coeff: 0.663D-04-0.284D-02-0.322D-02-0.299D-02-0.293D-02-0.203D-02 Coeff: 0.307D-01 0.128D+00 0.343D+00 0.512D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=1.71D-06 DE= 6.04D-10 OVMax= 5.37D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.21D-09 CP: 1.00D+00 1.00D+00 5.44D-01 3.59D-01 7.92D-01 CP: 1.02D+00 8.47D-01 9.10D-01 8.66D-01 8.98D-01 E= -8421.22603549931 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22603549996 IErMin=11 ErrMin= 3.44D-08 ErrMax= 3.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04-0.101D-02-0.108D-02-0.123D-02-0.334D-02-0.138D-01 Coeff-Com: -0.662D-02 0.298D-01 0.140D+00 0.341D+00 0.516D+00 Coeff: 0.542D-04-0.101D-02-0.108D-02-0.123D-02-0.334D-02-0.138D-01 Coeff: -0.662D-02 0.298D-01 0.140D+00 0.341D+00 0.516D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=4.94D-07 DE= 4.37D-11 OVMax= 7.39D-07 SCF Done: E(UB97D) = -8421.22603550 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403783687511D+03 PE=-4.200231395316D+04 EE= 1.417972890435D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 13:41:59 2017, MaxMem= 2147483648 cpu: 7078.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 13:42:01 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 13:42:01 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 13:43:58 2017, MaxMem= 2147483648 cpu: 931.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.36058597D-02 1.23511094D-01-3.20688340D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000049987 -0.000003582 0.000032797 2 33 -0.000051161 0.000002357 -0.000034940 3 32 0.000031634 -0.000011864 -0.000033894 4 6 -0.000000432 -0.000030868 -0.000023297 5 6 -0.000050601 0.000035037 0.000102888 6 6 -0.000017459 -0.000028881 -0.000048759 7 1 -0.000007038 -0.000017934 -0.000013316 8 6 -0.000003097 0.000016536 0.000007303 9 1 -0.000002537 -0.000000055 -0.000006262 10 6 -0.000005972 0.000029555 0.000003664 11 1 0.000003586 0.000019612 -0.000016693 12 6 -0.000084577 -0.000001251 0.000031110 13 6 0.000033631 -0.000054123 -0.000055181 14 1 0.000000055 0.000039385 -0.000042625 15 6 -0.000003896 0.000033956 0.000024906 16 1 0.000004506 -0.000021931 0.000018297 17 1 -0.000002677 0.000019187 0.000004131 18 1 -0.000006947 -0.000005269 0.000001227 19 6 0.000023795 0.000026327 0.000025844 20 1 -0.000001374 -0.000058225 0.000014410 21 1 -0.000003615 0.000019707 0.000020817 22 1 0.000002934 0.000007395 -0.000016337 23 6 0.000081747 0.000107339 0.000038178 24 1 -0.000006115 -0.000032960 -0.000027914 25 6 0.000013378 0.000012122 0.000031102 26 1 -0.000013571 -0.000041591 -0.000000108 27 1 0.000008597 -0.000000262 -0.000002672 28 1 -0.000002448 -0.000029146 0.000011578 29 6 0.000030520 -0.000026179 -0.000049790 30 1 -0.000000732 -0.000010536 -0.000004891 31 1 -0.000002508 -0.000009676 0.000014895 32 1 -0.000002356 -0.000006199 -0.000026153 33 6 0.000094518 0.000043627 -0.000023189 34 6 -0.000011452 0.000089674 -0.000004059 35 6 -0.000032297 -0.000043996 0.000000597 36 1 0.000026049 0.000003701 0.000009605 37 6 0.000017029 0.000000869 0.000016975 38 1 -0.000014539 0.000000963 0.000009248 39 6 -0.000019815 0.000038866 0.000003448 40 1 0.000008266 0.000023309 0.000042108 41 6 0.000049903 -0.000055690 -0.000026629 42 6 -0.000001959 0.000038640 -0.000086486 43 1 0.000027660 -0.000035761 0.000073368 44 6 -0.000066240 -0.000028111 -0.000030423 45 1 0.000008397 0.000022859 -0.000004907 46 1 0.000001934 -0.000016002 0.000025020 47 1 0.000013301 0.000003412 -0.000020734 48 6 0.000036797 -0.000005519 0.000055609 49 1 -0.000059317 -0.000006724 -0.000017047 50 1 -0.000019093 0.000007078 0.000005411 51 1 0.000010060 -0.000012185 -0.000021781 52 6 -0.000029724 0.000085556 0.000049751 53 1 0.000016672 -0.000040181 0.000071645 54 6 0.000015506 -0.000028498 -0.000062210 55 1 0.000019704 -0.000009535 -0.000003501 56 1 0.000015202 0.000027195 0.000007557 57 1 -0.000022629 0.000065125 -0.000006290 58 6 0.000020478 -0.000009713 -0.000055562 59 1 -0.000070532 -0.000013483 -0.000003946 60 1 0.000007581 -0.000006735 -0.000017656 61 1 -0.000001931 -0.000083040 -0.000047039 62 6 0.000061989 -0.000009746 -0.000064573 63 6 0.000036945 0.000054240 0.000026800 64 6 0.000034130 -0.000022397 0.000007593 65 1 -0.000002639 0.000014782 -0.000001430 66 6 0.000014104 0.000002678 -0.000005034 67 1 0.000002084 0.000008126 0.000000429 68 6 0.000005335 -0.000001961 -0.000014580 69 1 -0.000004886 -0.000002958 0.000001716 70 6 -0.000028438 -0.000005775 -0.000027621 71 6 0.000039996 0.000056258 -0.000002164 72 1 -0.000030277 0.000032274 0.000038631 73 6 -0.000079392 -0.000062842 0.000001628 74 1 0.000010137 0.000017854 0.000003601 75 1 0.000010676 0.000009452 0.000020782 76 1 -0.000009657 -0.000056598 -0.000023773 77 6 -0.000023605 0.000004060 0.000001905 78 1 -0.000008306 -0.000012026 -0.000011029 79 1 0.000041539 -0.000007108 -0.000000998 80 1 -0.000009050 0.000002687 0.000008385 81 6 -0.000013824 -0.000054677 0.000021695 82 1 -0.000036226 0.000005418 -0.000028064 83 6 -0.000028437 -0.000001015 0.000002133 84 6 -0.000015306 -0.000028584 0.000027541 85 6 0.000020047 0.000015673 -0.000008305 86 1 -0.000004212 0.000012770 -0.000005687 87 6 -0.000013518 -0.000029329 -0.000021136 88 1 0.000002469 -0.000005319 0.000001220 89 6 0.000006498 0.000011964 0.000013829 90 1 0.000009446 0.000000498 -0.000029675 91 6 0.000053968 -0.000050859 0.000004413 92 6 -0.000000451 -0.000039511 0.000014125 93 1 -0.000008069 0.000051986 0.000008635 94 6 0.000003149 -0.000002622 -0.000007153 95 1 0.000003417 0.000003734 -0.000005288 96 1 -0.000007252 0.000014291 0.000012015 97 1 -0.000002096 -0.000005651 0.000026280 98 6 -0.000008499 -0.000013472 0.000034855 99 1 -0.000025048 0.000019921 0.000000063 100 1 0.000001030 -0.000002624 0.000001607 101 1 0.000002408 0.000012382 0.000011790 102 6 -0.000056544 0.000015617 0.000041067 103 1 0.000050015 -0.000030762 -0.000033128 104 6 0.000002933 -0.000020085 0.000008467 105 1 -0.000007044 0.000011893 -0.000003349 106 1 0.000032959 0.000000243 0.000000982 107 1 -0.000038050 -0.000018844 -0.000018888 108 6 -0.000011026 0.000007137 0.000011512 109 1 -0.000010158 0.000007494 0.000027724 110 1 0.000003850 -0.000003895 -0.000008559 111 1 -0.000015313 -0.000003128 0.000010103 112 6 0.000014260 0.000036155 -0.000001692 113 1 0.000001823 0.000003715 -0.000003696 114 1 -0.000004932 0.000019045 -0.000001798 115 1 -0.000012718 -0.000005009 0.000007431 116 6 0.000005339 0.000028200 -0.000002578 117 1 -0.000010100 -0.000008992 0.000006457 118 1 -0.000000110 -0.000007210 0.000006949 119 1 -0.000000149 -0.000001233 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107339 RMS 0.000028787 Leave Link 716 at Sat Oct 7 13:43:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431504 RMS 0.000046549 Search for a local minimum. Step number 46 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46549D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 2.22D-06 DEPred=-3.58D-06 R=-6.20D-01 Trust test=-6.20D-01 RLast= 2.59D-02 DXMaxT set to 1.27D-01 ITU= -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 ITU= 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00050 0.00225 0.00226 0.00227 0.00230 Eigenvalues --- 0.00231 0.00231 0.00232 0.00235 0.00236 Eigenvalues --- 0.00238 0.00239 0.00245 0.00254 0.00263 Eigenvalues --- 0.00280 0.00318 0.00422 0.00457 0.00575 Eigenvalues --- 0.00751 0.00800 0.00898 0.01038 0.01162 Eigenvalues --- 0.01207 0.01233 0.01285 0.01303 0.01347 Eigenvalues --- 0.01383 0.01457 0.01599 0.01725 0.01805 Eigenvalues --- 0.01943 0.01961 0.02021 0.02075 0.02104 Eigenvalues --- 0.02114 0.02121 0.02131 0.02132 0.02137 Eigenvalues --- 0.02148 0.02158 0.02163 0.02167 0.02180 Eigenvalues --- 0.02185 0.02197 0.02202 0.02213 0.02252 Eigenvalues --- 0.02465 0.02526 0.02680 0.02957 0.03394 Eigenvalues --- 0.03618 0.03679 0.03730 0.03742 0.03833 Eigenvalues --- 0.03885 0.03932 0.04013 0.04403 0.04726 Eigenvalues --- 0.04839 0.04859 0.04883 0.04901 0.04919 Eigenvalues --- 0.04990 0.05087 0.05143 0.05308 0.05347 Eigenvalues --- 0.05356 0.05387 0.05394 0.05408 0.05415 Eigenvalues --- 0.05432 0.05440 0.05449 0.05456 0.05459 Eigenvalues --- 0.05462 0.05467 0.05469 0.05480 0.05483 Eigenvalues --- 0.05501 0.05527 0.05536 0.05541 0.05546 Eigenvalues --- 0.05548 0.05554 0.05560 0.05568 0.05579 Eigenvalues --- 0.05582 0.05584 0.05587 0.05591 0.05597 Eigenvalues --- 0.05607 0.05619 0.05641 0.05689 0.05718 Eigenvalues --- 0.05872 0.05935 0.06173 0.06489 0.07753 Eigenvalues --- 0.08113 0.08417 0.08519 0.10438 0.11534 Eigenvalues --- 0.12516 0.13352 0.13874 0.14425 0.14930 Eigenvalues --- 0.15191 0.15464 0.15680 0.15762 0.15858 Eigenvalues --- 0.15880 0.15940 0.15955 0.15980 0.15993 Eigenvalues --- 0.15994 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16004 0.16006 0.16006 0.16009 Eigenvalues --- 0.16013 0.16018 0.16019 0.16023 0.16025 Eigenvalues --- 0.16036 0.16037 0.16049 0.16061 0.16077 Eigenvalues --- 0.16085 0.16087 0.16124 0.16149 0.16153 Eigenvalues --- 0.16226 0.16241 0.16301 0.16366 0.16488 Eigenvalues --- 0.16696 0.16949 0.17281 0.17340 0.17471 Eigenvalues --- 0.17816 0.17873 0.18172 0.18300 0.18602 Eigenvalues --- 0.18779 0.18912 0.19313 0.19659 0.20668 Eigenvalues --- 0.20884 0.21188 0.22121 0.22126 0.22176 Eigenvalues --- 0.22196 0.23393 0.23458 0.23527 0.23718 Eigenvalues --- 0.23823 0.24689 0.24698 0.24928 0.24948 Eigenvalues --- 0.25146 0.25631 0.26111 0.26426 0.26667 Eigenvalues --- 0.27961 0.28121 0.28166 0.28245 0.28306 Eigenvalues --- 0.28370 0.28381 0.28406 0.28418 0.28445 Eigenvalues --- 0.28469 0.28511 0.28553 0.28613 0.28674 Eigenvalues --- 0.28791 0.29194 0.29298 0.29564 0.29765 Eigenvalues --- 0.29840 0.30040 0.30713 0.31651 0.31732 Eigenvalues --- 0.31910 0.32954 0.33528 0.33745 0.33772 Eigenvalues --- 0.33782 0.33788 0.33791 0.33796 0.33802 Eigenvalues --- 0.33810 0.33811 0.33818 0.33823 0.33826 Eigenvalues --- 0.33839 0.33842 0.33849 0.33858 0.33864 Eigenvalues --- 0.33876 0.33881 0.33885 0.33891 0.33894 Eigenvalues --- 0.33897 0.33908 0.33917 0.33921 0.33923 Eigenvalues --- 0.33928 0.33938 0.33948 0.33959 0.33982 Eigenvalues --- 0.33994 0.34016 0.34042 0.34048 0.34060 Eigenvalues --- 0.34086 0.34108 0.34119 0.34172 0.34204 Eigenvalues --- 0.34248 0.34312 0.34321 0.34374 0.34414 Eigenvalues --- 0.34419 0.34575 0.34636 0.34701 0.34906 Eigenvalues --- 0.34915 0.34919 0.34920 0.34922 0.34960 Eigenvalues --- 0.34984 0.34994 0.35010 0.35059 0.35130 Eigenvalues --- 0.35157 0.35181 0.35286 0.35608 0.35843 Eigenvalues --- 0.37284 0.38232 0.39173 0.39815 0.40327 Eigenvalues --- 0.40820 0.41957 0.42634 0.42950 0.43171 Eigenvalues --- 0.43641 0.45085 0.45179 0.45271 0.45335 Eigenvalues --- 0.45467 0.45553 0.45623 0.45818 0.46508 Eigenvalues --- 0.46625 0.46755 0.47009 0.52122 0.59854 Eigenvalues --- 0.62813 0.66708 0.75099 0.79693 1.20059 Eigenvalues --- 2.44602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.62786514D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.15D-05 SmlDif= 1.00D-05 RMS Error= 0.2365116071D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83894 0.10140 0.18064 -0.91119 0.79022 Iteration 1 RMS(Cart)= 0.00511619 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 ITry= 1 IFail=0 DXMaxC= 3.31D-02 DCOld= 1.00D+10 DXMaxT= 1.27D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77915 -0.00006 0.00139 -0.00065 0.00075 4.77989 R2 3.78477 0.00002 0.00030 0.00001 0.00031 3.78507 R3 3.79609 -0.00007 0.00002 -0.00036 -0.00035 3.79574 R4 4.72222 -0.00004 -0.00021 -0.00027 -0.00048 4.72174 R5 3.79664 -0.00001 0.00010 0.00013 0.00023 3.79687 R6 3.79873 -0.00012 -0.00037 -0.00029 -0.00066 3.79807 R7 2.67882 -0.00001 -0.00002 -0.00006 -0.00008 2.67874 R8 2.68255 -0.00004 0.00008 -0.00007 0.00001 2.68256 R9 2.65064 0.00003 0.00003 0.00001 0.00004 2.65068 R10 2.88368 0.00005 -0.00002 0.00008 0.00006 2.88374 R11 2.05670 0.00000 0.00002 -0.00001 0.00001 2.05671 R12 2.63231 0.00000 -0.00007 0.00002 -0.00005 2.63225 R13 2.05775 0.00000 0.00000 0.00001 0.00001 2.05776 R14 2.63028 0.00002 0.00005 0.00001 0.00006 2.63034 R15 2.05736 -0.00002 -0.00002 -0.00001 -0.00003 2.05733 R16 2.64952 0.00003 -0.00003 0.00002 0.00000 2.64952 R17 2.88780 0.00001 -0.00009 -0.00004 -0.00013 2.88767 R18 2.07152 -0.00003 -0.00005 -0.00002 -0.00007 2.07145 R19 2.91389 0.00003 0.00001 0.00005 0.00006 2.91395 R20 2.91340 -0.00003 -0.00009 -0.00001 -0.00011 2.91329 R21 2.07503 -0.00002 -0.00001 -0.00002 -0.00004 2.07499 R22 2.07549 0.00001 0.00001 0.00001 0.00003 2.07552 R23 2.07389 0.00000 -0.00001 0.00001 0.00000 2.07389 R24 2.07289 0.00005 0.00007 0.00002 0.00009 2.07298 R25 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 R26 2.07653 0.00001 0.00002 0.00000 0.00002 2.07655 R27 2.06711 -0.00001 -0.00008 -0.00006 -0.00014 2.06697 R28 2.90837 0.00003 0.00003 0.00006 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0.00003 0.00014 1.11607 D231 1.08077 0.00000 -0.00002 -0.00012 -0.00014 1.08063 D232 -1.01799 0.00000 -0.00002 -0.00014 -0.00017 -1.01815 D233 -3.10488 -0.00001 -0.00002 -0.00011 -0.00012 -3.10501 D234 3.11319 -0.00001 -0.00001 -0.00009 -0.00010 3.11309 D235 1.01444 -0.00001 -0.00002 -0.00011 -0.00014 1.01430 D236 -1.07246 -0.00001 -0.00002 -0.00008 -0.00009 -1.07255 D237 -3.09005 0.00000 0.00085 -0.00023 0.00062 -3.08943 D238 0.09219 0.00000 0.00044 0.00045 0.00089 0.09308 D239 0.04522 0.00000 0.00011 -0.00011 0.00000 0.04522 D240 -3.05572 0.00001 -0.00030 0.00057 0.00027 -3.05545 D241 3.09843 0.00001 -0.00089 0.00051 -0.00038 3.09806 D242 -0.09097 0.00001 -0.00072 -0.00030 -0.00102 -0.09199 D243 -0.03708 0.00001 -0.00017 0.00039 0.00022 -0.03686 D244 3.05670 0.00001 0.00000 -0.00042 -0.00042 3.05628 D245 3.12887 0.00001 -0.00001 0.00022 0.00021 3.12908 D246 -0.01916 -0.00001 0.00001 -0.00012 -0.00011 -0.01927 D247 -0.05056 -0.00001 0.00037 -0.00041 -0.00004 -0.05061 D248 3.08459 -0.00002 0.00039 -0.00075 -0.00036 3.08423 D249 -0.03786 0.00001 -0.00027 0.00095 0.00069 -0.03718 D250 -2.09324 0.00002 -0.00023 0.00078 0.00055 -2.09269 D251 2.00323 -0.00002 -0.00048 0.00091 0.00043 2.00366 D252 -3.13934 0.00002 -0.00067 0.00162 0.00095 -3.13839 D253 1.08847 0.00003 -0.00064 0.00145 0.00082 1.08929 D254 -1.09825 -0.00001 -0.00088 0.00158 0.00070 -1.09755 D255 3.13589 0.00000 -0.00018 0.00025 0.00007 3.13597 D256 -0.01497 0.00000 -0.00006 0.00006 0.00000 -0.01497 D257 -0.01219 -0.00001 -0.00016 -0.00009 -0.00025 -0.01244 D258 3.12013 -0.00001 -0.00004 -0.00029 -0.00032 3.11981 D259 -3.12480 0.00000 0.00001 0.00018 0.00019 -3.12461 D260 0.02353 0.00001 -0.00001 0.00024 0.00023 0.02376 D261 0.00753 0.00000 0.00014 -0.00002 0.00011 0.00765 D262 -3.12732 0.00000 0.00011 0.00004 0.00016 -3.12716 D263 0.00238 -0.00001 0.00012 -0.00046 -0.00034 0.00204 D264 -3.09230 0.00000 -0.00004 0.00035 0.00031 -3.09200 D265 -3.13244 -0.00001 0.00010 -0.00039 -0.00030 -3.13274 D266 0.05606 0.00000 -0.00006 0.00042 0.00035 0.05641 D267 0.61605 0.00003 -0.00009 0.00252 0.00243 0.61848 D268 -1.41254 0.00003 -0.00037 0.00290 0.00253 -1.41001 D269 2.68749 0.00005 -0.00010 0.00250 0.00240 2.68989 D270 -2.57375 0.00002 0.00007 0.00169 0.00177 -2.57199 D271 1.68084 0.00002 -0.00020 0.00207 0.00187 1.68270 D272 -0.50232 0.00004 0.00006 0.00168 0.00174 -0.50058 D273 -1.05916 0.00000 -0.00096 0.00062 -0.00034 -1.05950 D274 3.13722 0.00000 -0.00101 0.00068 -0.00034 3.13688 D275 1.04841 0.00000 -0.00099 0.00067 -0.00032 1.04809 D276 -3.13312 0.00001 -0.00093 0.00051 -0.00042 -3.13354 D277 1.06326 0.00000 -0.00098 0.00057 -0.00041 1.06285 D278 -1.02556 0.00001 -0.00095 0.00056 -0.00039 -1.02595 D279 1.12111 -0.00001 -0.00092 0.00047 -0.00044 1.12067 D280 -0.96569 -0.00001 -0.00096 0.00053 -0.00044 -0.96613 D281 -3.05451 0.00000 -0.00094 0.00052 -0.00042 -3.05492 D282 -0.98677 0.00002 -0.00086 0.00014 -0.00072 -0.98749 D283 -3.08013 0.00001 -0.00089 0.00009 -0.00080 -3.08092 D284 1.11052 0.00001 -0.00095 0.00012 -0.00083 1.10969 D285 1.07232 -0.00001 -0.00099 0.00011 -0.00089 1.07143 D286 -1.02104 -0.00002 -0.00102 0.00005 -0.00097 -1.02201 D287 -3.11358 -0.00002 -0.00108 0.00008 -0.00100 -3.11458 D288 3.09994 0.00001 -0.00093 0.00021 -0.00072 3.09922 D289 1.00658 0.00000 -0.00095 0.00016 -0.00080 1.00579 D290 -1.08596 0.00000 -0.00102 0.00019 -0.00083 -1.08679 D291 -1.11490 -0.00004 -0.00051 0.00000 -0.00051 -1.11541 D292 3.07436 -0.00003 -0.00025 -0.00002 -0.00027 3.07409 D293 0.97222 -0.00002 -0.00036 -0.00005 -0.00041 0.97180 D294 3.13331 0.00001 -0.00056 0.00056 0.00000 3.13331 D295 1.03938 0.00002 -0.00030 0.00054 0.00024 1.03962 D296 -1.06276 0.00002 -0.00041 0.00050 0.00010 -1.06267 D297 1.10896 0.00001 -0.00056 0.00068 0.00012 1.10907 D298 -0.98498 0.00003 -0.00031 0.00066 0.00036 -0.98462 D299 -3.08712 0.00003 -0.00041 0.00063 0.00021 -3.08690 D300 -0.90730 0.00001 -0.00068 0.00164 0.00095 -0.90635 D301 -3.00410 0.00001 -0.00069 0.00169 0.00100 -3.00310 D302 1.20558 0.00002 -0.00058 0.00183 0.00125 1.20683 D303 1.17345 -0.00001 -0.00086 0.00146 0.00060 1.17404 D304 -0.92335 -0.00001 -0.00087 0.00151 0.00064 -0.92272 D305 -2.99686 0.00001 -0.00076 0.00165 0.00089 -2.99596 D306 -3.08135 -0.00001 -0.00082 0.00134 0.00053 -3.08082 D307 1.10504 -0.00001 -0.00083 0.00140 0.00057 1.10561 D308 -0.96846 0.00001 -0.00072 0.00154 0.00082 -0.96764 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033058 0.001800 NO RMS Displacement 0.005118 0.001200 NO Predicted change in Energy=-1.995563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 13:43:59 2017, MaxMem= 2147483648 cpu: 8.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.93D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.892303 -0.442080 0.733941 2 33 0 -1.774117 -0.021006 0.554398 3 32 0 0.070549 -0.652601 -1.008130 4 6 0 3.630326 -1.328207 0.280106 5 6 0 3.716480 -2.480635 -0.540790 6 6 0 4.985037 -2.977665 -0.874306 7 1 0 5.056279 -3.842409 -1.531325 8 6 0 6.148058 -2.398615 -0.371975 9 1 0 7.123306 -2.797653 -0.646586 10 6 0 6.048966 -1.328371 0.512440 11 1 0 6.950181 -0.901653 0.949443 12 6 0 4.805059 -0.784617 0.862884 13 6 0 2.500870 -3.219469 -1.093174 14 1 0 1.602663 -2.846827 -0.587271 15 6 0 2.553706 -4.732409 -0.799967 16 1 0 3.378241 -5.219437 -1.337212 17 1 0 1.615738 -5.202758 -1.124452 18 1 0 2.686990 -4.918717 0.273317 19 6 0 2.325243 -2.964633 -2.603437 20 1 0 2.214190 -1.894868 -2.819356 21 1 0 1.432254 -3.483850 -2.977304 22 1 0 3.200403 -3.334727 -3.155364 23 6 0 4.801718 0.327764 1.910575 24 1 0 3.767284 0.627993 2.100825 25 6 0 5.558810 1.583318 1.442402 26 1 0 6.615844 1.350364 1.252998 27 1 0 5.514540 2.359267 2.218411 28 1 0 5.119539 1.986795 0.524490 29 6 0 5.360776 -0.189205 3.252139 30 1 0 4.798313 -1.065983 3.598259 31 1 0 5.291740 0.598037 4.015697 32 1 0 6.415973 -0.476658 3.153306 33 6 0 2.294938 1.452492 0.201927 34 6 0 2.941223 1.795493 -1.014090 35 6 0 3.251958 3.141822 -1.253491 36 1 0 3.757968 3.405966 -2.180682 37 6 0 2.930005 4.138812 -0.335083 38 1 0 3.194500 5.176087 -0.534565 39 6 0 2.238383 3.800692 0.824765 40 1 0 1.948371 4.580551 1.526511 41 6 0 1.891576 2.471382 1.102858 42 6 0 3.294976 0.793015 -2.108053 43 1 0 2.987132 -0.199960 -1.781314 44 6 0 4.810557 0.732666 -2.374537 45 1 0 5.183026 1.701059 -2.736209 46 1 0 5.024102 -0.023835 -3.141508 47 1 0 5.356534 0.463535 -1.464940 48 6 0 2.521191 1.091688 -3.407119 49 1 0 1.439938 1.032049 -3.232738 50 1 0 2.789896 0.357649 -4.179623 51 1 0 2.758505 2.093433 -3.790076 52 6 0 1.088259 2.199564 2.375461 53 1 0 0.791899 1.142138 2.382421 54 6 0 -0.214421 3.022502 2.416194 55 1 0 -0.002198 4.099293 2.458420 56 1 0 -0.796584 2.755926 3.308518 57 1 0 -0.832994 2.829809 1.532336 58 6 0 1.936083 2.448524 3.638876 59 1 0 2.832022 1.815536 3.646947 60 1 0 1.349161 2.230652 4.541863 61 1 0 2.259539 3.497455 3.684458 62 6 0 -2.989383 1.476955 -0.007909 63 6 0 -2.606413 2.502618 -0.907682 64 6 0 -3.578298 3.417851 -1.340116 65 1 0 -3.293022 4.184942 -2.057407 66 6 0 -4.886123 3.369970 -0.867282 67 1 0 -5.626631 4.084766 -1.222993 68 6 0 -5.227866 2.420166 0.091337 69 1 0 -6.234494 2.408387 0.505667 70 6 0 -4.297257 1.476509 0.548272 71 6 0 -1.190301 2.691646 -1.444324 72 1 0 -0.509199 2.026885 -0.901470 73 6 0 -0.675425 4.126713 -1.211070 74 1 0 -1.232922 4.853498 -1.817250 75 1 0 0.383669 4.182935 -1.488497 76 1 0 -0.770342 4.412456 -0.157294 77 6 0 -1.103959 2.335922 -2.941147 78 1 0 -1.304057 1.271499 -3.113272 79 1 0 -0.101994 2.563312 -3.325179 80 1 0 -1.836226 2.921344 -3.513745 81 6 0 -4.752803 0.549942 1.675948 82 1 0 -3.925442 -0.109121 1.953354 83 6 0 -2.966790 -1.570572 0.089768 84 6 0 -3.570498 -1.688186 -1.183746 85 6 0 -4.442689 -2.763351 -1.418477 86 1 0 -4.918777 -2.851015 -2.393751 87 6 0 -4.699735 -3.713983 -0.436853 88 1 0 -5.383379 -4.538043 -0.635859 89 6 0 -4.067824 -3.613002 0.802568 90 1 0 -4.261859 -4.369125 1.559203 91 6 0 -3.197852 -2.552961 1.087961 92 6 0 -3.297194 -0.745108 -2.349678 93 1 0 -2.606044 0.028170 -2.014637 94 6 0 -4.569153 -0.023704 -2.830973 95 1 0 -5.321494 -0.744522 -3.179088 96 1 0 -4.325707 0.646892 -3.666090 97 1 0 -5.003129 0.574581 -2.022437 98 6 0 -2.603302 -1.493580 -3.505299 99 1 0 -1.674664 -1.967736 -3.157300 100 1 0 -2.356030 -0.791125 -4.313365 101 1 0 -3.253633 -2.276790 -3.917183 102 6 0 -2.473582 -2.510041 2.431870 103 1 0 -2.352247 -1.453230 2.712365 104 6 0 -1.056494 -3.105353 2.276584 105 1 0 -1.124774 -4.167795 2.003549 106 1 0 -0.495633 -3.019968 3.217680 107 1 0 -0.494495 -2.585776 1.489028 108 6 0 -3.222861 -3.192646 3.588521 109 1 0 -4.253037 -2.822346 3.670981 110 1 0 -2.700863 -2.990391 4.532805 111 1 0 -3.258171 -4.282875 3.458734 112 6 0 -5.932490 -0.345802 1.257509 113 1 0 -6.220716 -1.002275 2.089604 114 1 0 -5.664348 -0.971295 0.399876 115 1 0 -6.805061 0.265293 0.988726 116 6 0 -5.095723 1.367610 2.939721 117 1 0 -4.241656 1.983154 3.251257 118 1 0 -5.361530 0.690305 3.763226 119 1 0 -5.948669 2.034712 2.757398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761294 0.0416389 0.0370158 Leave Link 202 at Sat Oct 7 13:44:00 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10998.9868684399 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3342332051 Hartrees. Nuclear repulsion after empirical dispersion term = 10998.6526352348 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 13:44:00 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.90D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8385337679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1520 1528 1534 1541 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 13:51:34 2017, MaxMem= 2147483648 cpu: 3570.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 13:51:35 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000188 -0.000030 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26398937427 Leave Link 401 at Sat Oct 7 13:52:17 2017, MaxMem= 2147483648 cpu: 336.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22402064181 DIIS: error= 8.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22402064181 IErMin= 1 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 2.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.42D-03 OVMax= 1.88D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -8421.22411825936 Delta-E= -0.000097617547 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22411825936 IErMin= 2 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 2.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-02 0.992D+00 Coeff: 0.825D-02 0.992D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=6.79D-04 DE=-9.76D-05 OVMax= 2.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22602080768 Delta-E= -0.001902548327 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22602080768 IErMin= 1 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=6.79D-04 DE=-1.90D-03 OVMax= 7.36D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 E= -8421.22601157125 Delta-E= 0.000009236435 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22602080768 IErMin= 1 ErrMin= 3.09D-05 ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-05 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.52D-06 MaxDP=2.48D-03 DE= 9.24D-06 OVMax= 1.32D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 8.35D-06 CP: 1.00D+00 9.23D-01 E= -8421.22600429636 Delta-E= 0.000007274892 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22602080768 IErMin= 1 ErrMin= 3.09D-05 ErrMax= 9.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-05 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00 0.486D+00 0.402D+00 Coeff: 0.112D+00 0.486D+00 0.402D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=2.14D-03 DE= 7.27D-06 OVMax= 1.09D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 9.99D-01 2.79D-01 E= -8421.22602440034 Delta-E= -0.000020103984 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22602440034 IErMin= 1 ErrMin= 3.09D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 5.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-03 0.362D+00 0.364D+00 0.273D+00 Coeff: 0.656D-03 0.362D+00 0.364D+00 0.273D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=7.02D-04 DE=-2.01D-05 OVMax= 3.51D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 9.91D-01 4.82D-01 3.80D-01 E= -8421.22603289888 Delta-E= -0.000008498537 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22603289888 IErMin= 5 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.221D+00 0.227D+00 0.189D+00 0.368D+00 Coeff: -0.589D-02 0.221D+00 0.227D+00 0.189D+00 0.368D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=7.74D-05 DE=-8.50D-06 OVMax= 4.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 9.94D-01 4.60D-01 4.16D-01 8.24D-01 E= -8421.22603307889 Delta-E= -0.000000180014 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22603307889 IErMin= 6 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 6.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.711D-01 0.754D-01 0.636D-01 0.214D+00 0.579D+00 Coeff: -0.309D-02 0.711D-01 0.754D-01 0.636D-01 0.214D+00 0.579D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.75D-05 DE=-1.80D-07 OVMax= 6.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 1.00D+00 9.95D-01 4.65D-01 4.15D-01 8.74D-01 CP: 9.36D-01 E= -8421.22603308712 Delta-E= -0.000000008229 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22603308712 IErMin= 7 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.644D-02 0.936D-02 0.712D-02 0.832D-01 0.425D+00 Coeff-Com: 0.470D+00 Coeff: -0.117D-02 0.644D-02 0.936D-02 0.712D-02 0.832D-01 0.425D+00 Coeff: 0.470D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=1.47D-05 DE=-8.23D-09 OVMax= 2.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.09D-08 CP: 1.00D+00 9.96D-01 4.64D-01 4.20D-01 8.93D-01 CP: 1.02D+00 8.60D-01 E= -8421.22603309011 Delta-E= -0.000000002990 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22603309011 IErMin= 8 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-03-0.422D-02-0.234D-02-0.300D-02 0.334D-01 0.229D+00 Coeff-Com: 0.328D+00 0.420D+00 Coeff: -0.469D-03-0.422D-02-0.234D-02-0.300D-02 0.334D-01 0.229D+00 Coeff: 0.328D+00 0.420D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=6.23D-06 DE=-2.99D-09 OVMax= 1.50D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 9.96D-01 4.65D-01 4.21D-01 9.04D-01 CP: 1.02D+00 8.98D-01 8.49D-01 E= -8421.22603309092 Delta-E= -0.000000000811 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22603309092 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04-0.515D-02-0.440D-02-0.443D-02 0.276D-02 0.559D-01 Coeff-Com: 0.112D+00 0.302D+00 0.542D+00 Coeff: -0.159D-04-0.515D-02-0.440D-02-0.443D-02 0.276D-02 0.559D-01 Coeff: 0.112D+00 0.302D+00 0.542D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.96D-06 DE=-8.11D-10 OVMax= 2.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.76D-09 CP: 1.00D+00 9.96D-01 4.66D-01 4.21D-01 9.10D-01 CP: 1.04D+00 9.02D-01 9.26D-01 8.45D-01 E= -8421.22603309184 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22603309184 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-11 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04-0.278D-02-0.252D-02-0.251D-02-0.309D-02 0.113D-02 Coeff-Com: 0.221D-01 0.131D+00 0.370D+00 0.486D+00 Coeff: 0.664D-04-0.278D-02-0.252D-02-0.251D-02-0.309D-02 0.113D-02 Coeff: 0.221D-01 0.131D+00 0.370D+00 0.486D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=1.10D-06 DE=-9.17D-10 OVMax= 4.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.65D-09 CP: 1.00D+00 9.96D-01 4.65D-01 4.22D-01 9.11D-01 CP: 1.04D+00 9.15D-01 9.39D-01 9.14D-01 8.81D-01 E= -8421.22603309182 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22603309184 IErMin=11 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 8.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-04-0.102D-02-0.930D-03-0.101D-02-0.300D-02-0.128D-01 Coeff-Com: -0.846D-02 0.317D-01 0.164D+00 0.379D+00 0.452D+00 Coeff: 0.549D-04-0.102D-02-0.930D-03-0.101D-02-0.300D-02-0.128D-01 Coeff: -0.846D-02 0.317D-01 0.164D+00 0.379D+00 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=5.45D-07 DE= 1.82D-11 OVMax= 1.02D-06 SCF Done: E(UB97D) = -8421.22603309 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784634654D+03 PE=-4.200446955341D+04 EE= 1.418080625043D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 14:07:07 2017, MaxMem= 2147483648 cpu: 7096.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 14:07:09 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 14:07:09 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 14:09:06 2017, MaxMem= 2147483648 cpu: 930.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.07970447D-02 1.24379567D-01-3.09277497D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000017236 0.000049068 -0.000006904 2 33 -0.000041997 -0.000104347 -0.000023352 3 32 0.000023323 0.000005283 -0.000022536 4 6 -0.000015349 0.000027210 0.000021268 5 6 -0.000031581 0.000023511 0.000040897 6 6 -0.000002254 -0.000003171 -0.000016850 7 1 -0.000003782 -0.000008413 -0.000006657 8 6 -0.000006342 -0.000002316 0.000013259 9 1 -0.000000031 -0.000001916 -0.000002202 10 6 -0.000007168 0.000016263 0.000006129 11 1 0.000001033 0.000008834 0.000001087 12 6 -0.000021770 -0.000012007 -0.000003863 13 6 0.000013808 -0.000022839 -0.000031414 14 1 0.000006700 0.000035794 -0.000010441 15 6 -0.000007194 0.000019416 0.000012539 16 1 0.000002977 -0.000007097 0.000008829 17 1 -0.000003072 0.000005937 0.000004334 18 1 -0.000003099 -0.000002933 0.000002329 19 6 0.000001205 0.000012819 0.000013295 20 1 -0.000009690 -0.000044263 0.000018646 21 1 -0.000001661 0.000005026 0.000012404 22 1 0.000002272 0.000002086 -0.000007373 23 6 0.000012402 0.000043771 0.000009265 24 1 -0.000004373 -0.000011697 0.000013253 25 6 0.000003536 -0.000002188 0.000021746 26 1 0.000004637 -0.000018402 0.000003167 27 1 0.000012811 -0.000007437 0.000003693 28 1 -0.000012262 -0.000000719 0.000008732 29 6 0.000013942 -0.000012636 -0.000030459 30 1 0.000000628 -0.000004586 0.000001213 31 1 -0.000006008 -0.000003868 0.000002006 32 1 -0.000008463 -0.000001385 -0.000014563 33 6 0.000049183 0.000037842 -0.000055613 34 6 0.000029386 0.000013810 -0.000021530 35 6 0.000000206 -0.000009334 -0.000006642 36 1 0.000014555 0.000006973 -0.000004923 37 6 0.000001324 -0.000010715 0.000015663 38 1 -0.000001725 -0.000000251 0.000001799 39 6 -0.000015357 0.000060708 0.000017933 40 1 0.000021361 0.000028075 0.000055081 41 6 -0.000029322 -0.000029143 -0.000005497 42 6 -0.000011136 0.000033508 -0.000037632 43 1 0.000015513 -0.000044062 0.000003449 44 6 -0.000010229 -0.000013242 -0.000005681 45 1 0.000002584 0.000007715 -0.000005450 46 1 0.000007591 -0.000005152 0.000008117 47 1 0.000007452 0.000000772 0.000004460 48 6 0.000021620 -0.000020788 0.000012775 49 1 -0.000029525 -0.000010819 -0.000017466 50 1 -0.000008287 0.000005539 -0.000001975 51 1 -0.000003293 -0.000010525 0.000009540 52 6 0.000038615 0.000037280 0.000009865 53 1 0.000019511 -0.000053140 0.000074876 54 6 0.000008734 -0.000016569 -0.000047769 55 1 0.000020703 -0.000019819 -0.000001545 56 1 0.000022040 0.000018261 0.000008445 57 1 -0.000002511 0.000056285 -0.000013757 58 6 -0.000010155 -0.000009852 -0.000045914 59 1 -0.000052707 -0.000014528 0.000005526 60 1 0.000000837 0.000000770 -0.000000965 61 1 0.000006695 -0.000075248 -0.000068254 62 6 0.000017005 0.000000324 -0.000049264 63 6 0.000020990 0.000031932 0.000031179 64 6 0.000021114 -0.000005109 0.000003728 65 1 0.000008224 0.000015651 -0.000003225 66 6 -0.000003703 -0.000000142 -0.000006109 67 1 0.000000524 0.000005489 -0.000000541 68 6 0.000002214 0.000018221 0.000002765 69 1 0.000001216 0.000002543 0.000002141 70 6 0.000006690 -0.000009956 0.000010493 71 6 -0.000008432 0.000002612 -0.000006209 72 1 -0.000008599 0.000019979 0.000032073 73 6 -0.000026454 -0.000027198 -0.000002662 74 1 -0.000010178 0.000007477 0.000002149 75 1 0.000008236 0.000018707 0.000012067 76 1 0.000001080 -0.000027338 -0.000015058 77 6 -0.000006304 0.000003749 -0.000010373 78 1 -0.000006542 -0.000007702 -0.000010116 79 1 0.000014431 0.000003299 0.000000015 80 1 0.000000425 0.000002866 0.000006101 81 6 -0.000004851 -0.000016918 0.000014375 82 1 0.000000236 -0.000003276 -0.000012685 83 6 -0.000023204 -0.000007085 0.000010228 84 6 -0.000017964 -0.000009111 0.000005284 85 6 0.000009549 0.000015197 0.000000916 86 1 0.000002235 0.000006020 0.000005993 87 6 -0.000003700 -0.000014166 -0.000011938 88 1 0.000002184 0.000000889 0.000003757 89 6 0.000004998 -0.000023740 0.000037732 90 1 -0.000007036 0.000005306 0.000021168 91 6 -0.000020032 0.000060387 -0.000001760 92 6 0.000022298 -0.000009154 0.000002486 93 1 0.000002527 0.000013650 0.000019624 94 6 0.000002359 -0.000000522 0.000006837 95 1 -0.000000428 0.000006851 0.000000002 96 1 0.000001811 0.000002084 0.000003182 97 1 -0.000001897 0.000004546 0.000009928 98 6 -0.000013648 -0.000007629 0.000009900 99 1 -0.000010158 0.000001917 0.000003998 100 1 -0.000000922 0.000001535 0.000000613 101 1 -0.000005783 -0.000004457 0.000001932 102 6 -0.000000869 -0.000019633 0.000017628 103 1 0.000022276 -0.000023330 -0.000002743 104 6 0.000005995 0.000004951 -0.000005433 105 1 -0.000005823 0.000003238 -0.000001077 106 1 0.000010190 -0.000003870 0.000001017 107 1 -0.000045196 -0.000004669 -0.000005139 108 6 0.000000477 0.000005668 -0.000034887 109 1 0.000001695 -0.000001633 0.000016926 110 1 0.000000107 -0.000002467 -0.000004272 111 1 0.000003604 0.000010936 -0.000016604 112 6 0.000006568 0.000007869 -0.000005435 113 1 -0.000001797 0.000005306 0.000002219 114 1 -0.000000574 -0.000000386 -0.000003467 115 1 -0.000005213 -0.000006345 0.000000337 116 6 0.000006673 0.000012724 -0.000010154 117 1 -0.000014675 -0.000009777 -0.000003167 118 1 -0.000000708 -0.000000550 -0.000003875 119 1 0.000002675 -0.000002917 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104347 RMS 0.000018994 Leave Link 716 at Sat Oct 7 14:09:06 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474075 RMS 0.000045148 Search for a local minimum. Step number 47 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45148D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 2.41D-06 DEPred=-2.00D-06 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.39D-02 DXMaxT set to 6.34D-02 ITU= -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 ITU= -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00044 0.00222 0.00227 0.00228 0.00230 Eigenvalues --- 0.00231 0.00231 0.00232 0.00235 0.00237 Eigenvalues --- 0.00238 0.00240 0.00244 0.00258 0.00268 Eigenvalues --- 0.00285 0.00321 0.00457 0.00502 0.00625 Eigenvalues --- 0.00750 0.00811 0.00890 0.01048 0.01185 Eigenvalues --- 0.01203 0.01240 0.01293 0.01331 0.01360 Eigenvalues --- 0.01391 0.01456 0.01651 0.01719 0.01787 Eigenvalues --- 0.01919 0.01969 0.02040 0.02086 0.02104 Eigenvalues --- 0.02113 0.02124 0.02127 0.02132 0.02135 Eigenvalues --- 0.02148 0.02156 0.02164 0.02167 0.02169 Eigenvalues --- 0.02187 0.02197 0.02201 0.02216 0.02276 Eigenvalues --- 0.02431 0.02572 0.02668 0.02915 0.03393 Eigenvalues --- 0.03642 0.03697 0.03745 0.03760 0.03846 Eigenvalues --- 0.03888 0.03942 0.04008 0.04360 0.04715 Eigenvalues --- 0.04795 0.04842 0.04881 0.04905 0.04948 Eigenvalues --- 0.04990 0.05057 0.05141 0.05302 0.05342 Eigenvalues --- 0.05361 0.05389 0.05396 0.05403 0.05419 Eigenvalues --- 0.05429 0.05438 0.05449 0.05455 0.05459 Eigenvalues --- 0.05462 0.05465 0.05470 0.05481 0.05489 Eigenvalues --- 0.05498 0.05524 0.05537 0.05541 0.05545 Eigenvalues --- 0.05552 0.05555 0.05563 0.05565 0.05577 Eigenvalues --- 0.05581 0.05586 0.05589 0.05591 0.05591 Eigenvalues --- 0.05600 0.05634 0.05671 0.05703 0.05707 Eigenvalues --- 0.05871 0.05915 0.06059 0.06567 0.07734 Eigenvalues --- 0.08141 0.08437 0.08784 0.10529 0.11379 Eigenvalues --- 0.12744 0.13314 0.14240 0.14576 0.14909 Eigenvalues --- 0.15343 0.15504 0.15644 0.15750 0.15812 Eigenvalues --- 0.15882 0.15941 0.15956 0.15980 0.15987 Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16006 0.16011 Eigenvalues --- 0.16013 0.16017 0.16022 0.16024 0.16035 Eigenvalues --- 0.16037 0.16047 0.16055 0.16060 0.16069 Eigenvalues --- 0.16085 0.16101 0.16115 0.16135 0.16162 Eigenvalues --- 0.16233 0.16271 0.16304 0.16354 0.16590 Eigenvalues --- 0.16676 0.16944 0.17206 0.17308 0.17636 Eigenvalues --- 0.17810 0.18197 0.18249 0.18329 0.18390 Eigenvalues --- 0.18756 0.18897 0.19376 0.19789 0.20788 Eigenvalues --- 0.20977 0.21714 0.22102 0.22137 0.22158 Eigenvalues --- 0.22230 0.23291 0.23495 0.23526 0.23749 Eigenvalues --- 0.23929 0.24691 0.24768 0.24925 0.24975 Eigenvalues --- 0.25255 0.25880 0.26023 0.26335 0.27140 Eigenvalues --- 0.27959 0.28116 0.28189 0.28240 0.28304 Eigenvalues --- 0.28355 0.28388 0.28396 0.28422 0.28430 Eigenvalues --- 0.28486 0.28520 0.28578 0.28629 0.28715 Eigenvalues --- 0.28913 0.29186 0.29354 0.29627 0.29799 Eigenvalues --- 0.29884 0.30258 0.30821 0.31102 0.31193 Eigenvalues --- 0.32697 0.33194 0.33596 0.33726 0.33771 Eigenvalues --- 0.33780 0.33789 0.33790 0.33795 0.33804 Eigenvalues --- 0.33806 0.33813 0.33814 0.33823 0.33827 Eigenvalues --- 0.33839 0.33841 0.33849 0.33859 0.33875 Eigenvalues --- 0.33878 0.33880 0.33887 0.33892 0.33896 Eigenvalues --- 0.33899 0.33906 0.33917 0.33918 0.33925 Eigenvalues --- 0.33928 0.33937 0.33942 0.33959 0.33981 Eigenvalues --- 0.34010 0.34025 0.34037 0.34044 0.34083 Eigenvalues --- 0.34088 0.34099 0.34127 0.34172 0.34206 Eigenvalues --- 0.34252 0.34291 0.34357 0.34385 0.34418 Eigenvalues --- 0.34449 0.34504 0.34604 0.34652 0.34910 Eigenvalues --- 0.34915 0.34918 0.34920 0.34922 0.34968 Eigenvalues --- 0.34983 0.35010 0.35014 0.35077 0.35109 Eigenvalues --- 0.35154 0.35209 0.35236 0.35880 0.36155 Eigenvalues --- 0.37569 0.38067 0.38992 0.39485 0.40048 Eigenvalues --- 0.41141 0.41596 0.42698 0.42987 0.43348 Eigenvalues --- 0.43701 0.45085 0.45167 0.45261 0.45370 Eigenvalues --- 0.45463 0.45568 0.45792 0.45874 0.46544 Eigenvalues --- 0.46648 0.46733 0.46973 0.53152 0.60602 Eigenvalues --- 0.63858 0.66842 0.74847 0.80051 1.20402 Eigenvalues --- 2.47640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.49145963D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.06D-04 SmlDif= 1.00D-05 RMS Error= 0.2795051947D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.99197 0.18330 -0.02299 0.17875 -0.33103 Iteration 1 RMS(Cart)= 0.01477461 RMS(Int)= 0.00004511 Iteration 2 RMS(Cart)= 0.00009362 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000274 ITry= 1 IFail=0 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 6.34D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77989 -0.00006 -0.00248 -0.00016 -0.00263 4.77726 R2 3.78507 0.00005 -0.00050 0.00005 -0.00045 3.78462 R3 3.79574 0.00003 0.00028 0.00035 0.00064 3.79638 R4 4.72174 -0.00002 0.00047 -0.00051 -0.00004 4.72170 R5 3.79687 0.00000 -0.00019 -0.00002 -0.00021 3.79666 R6 3.79807 -0.00004 0.00089 0.00008 0.00097 3.79904 R7 2.67874 0.00001 0.00007 -0.00002 0.00005 2.67878 R8 2.68256 0.00002 -0.00005 0.00002 -0.00003 2.68253 R9 2.65068 0.00001 -0.00008 0.00007 -0.00001 2.65067 R10 2.88374 0.00001 -0.00002 0.00002 0.00000 2.88374 R11 2.05671 0.00000 -0.00001 -0.00001 -0.00002 2.05668 R12 2.63225 0.00000 0.00011 -0.00003 0.00007 2.63233 R13 2.05776 0.00000 -0.00001 0.00000 -0.00001 2.05776 R14 2.63034 -0.00001 -0.00007 0.00003 -0.00004 2.63030 R15 2.05733 -0.00001 0.00005 0.00000 0.00005 2.05737 R16 2.64952 0.00001 0.00000 -0.00006 -0.00006 2.64946 R17 2.88767 0.00001 0.00012 -0.00004 0.00008 2.88775 R18 2.07145 -0.00001 0.00007 -0.00002 0.00005 2.07150 R19 2.91395 0.00002 -0.00008 0.00007 0.00000 2.91395 R20 2.91329 -0.00003 0.00014 -0.00013 0.00001 2.91330 R21 2.07499 -0.00001 0.00005 -0.00002 0.00003 2.07502 R22 2.07552 0.00000 -0.00002 0.00000 -0.00002 2.07550 R23 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 R24 2.07298 0.00004 -0.00010 0.00008 -0.00002 2.07296 R25 2.07594 0.00000 -0.00001 -0.00001 -0.00002 2.07592 R26 2.07655 0.00000 -0.00001 0.00001 -0.00001 2.07654 R27 2.06697 0.00000 0.00015 0.00004 0.00019 2.06716 R28 2.90845 0.00000 -0.00006 0.00001 -0.00005 2.90840 R29 2.91508 -0.00004 0.00014 -0.00002 0.00012 2.91520 R30 2.07652 -0.00001 -0.00001 -0.00001 -0.00002 2.07650 R31 2.07547 0.00001 0.00000 0.00003 0.00003 2.07550 R32 2.06864 -0.00001 -0.00004 -0.00004 -0.00008 2.06856 R33 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R34 2.07658 0.00000 -0.00003 -0.00001 -0.00003 2.07655 R35 2.07512 0.00001 -0.00004 0.00001 -0.00002 2.07510 R36 2.68183 0.00008 0.00005 0.00008 0.00013 2.68196 R37 2.68082 0.00004 -0.00013 0.00008 -0.00005 2.68078 R38 2.64998 0.00002 -0.00010 0.00003 -0.00007 2.64991 R39 2.88260 -0.00001 -0.00013 -0.00012 -0.00026 2.88234 R40 2.05755 0.00000 0.00002 -0.00004 -0.00002 2.05753 R41 2.63284 -0.00001 0.00009 -0.00004 0.00005 2.63290 R42 2.05771 0.00000 0.00000 0.00001 0.00001 2.05773 R43 2.63067 -0.00005 -0.00011 -0.00011 -0.00022 2.63045 R44 2.05688 0.00003 0.00005 0.00000 0.00005 2.05693 R45 2.64877 -0.00012 0.00007 -0.00005 0.00002 2.64879 R46 2.88994 -0.00006 0.00001 -0.00008 -0.00007 2.88986 R47 2.05930 -0.00004 0.00005 -0.00009 -0.00004 2.05927 R48 2.91020 -0.00001 -0.00003 0.00006 0.00003 2.91023 R49 2.91258 -0.00001 -0.00004 0.00001 -0.00003 2.91255 R50 2.07640 -0.00001 0.00008 -0.00004 0.00004 2.07644 R51 2.07538 -0.00001 0.00006 -0.00003 0.00003 2.07541 R52 2.06827 0.00000 -0.00002 0.00009 0.00007 2.06833 R53 2.07274 -0.00003 0.00005 -0.00002 0.00003 2.07277 R54 2.07679 0.00001 -0.00005 0.00002 -0.00002 2.07676 R55 2.07566 0.00001 -0.00008 0.00000 -0.00007 2.07559 R56 2.07528 -0.00005 -0.00014 -0.00005 -0.00020 2.07509 R57 2.91279 0.00002 0.00003 -0.00001 0.00002 2.91281 R58 2.91349 -0.00003 0.00014 -0.00002 0.00012 2.91361 R59 2.07552 0.00002 0.00005 -0.00004 0.00000 2.07552 R60 2.07545 0.00002 0.00002 0.00004 0.00006 2.07551 R61 2.07093 0.00002 0.00009 0.00002 0.00011 2.07103 R62 2.07306 0.00004 -0.00001 0.00008 0.00007 2.07313 R63 2.07640 0.00000 -0.00001 -0.00001 -0.00001 2.07639 R64 2.07608 0.00007 -0.00005 0.00002 -0.00003 2.07606 R65 2.67798 -0.00006 0.00008 -0.00005 0.00002 2.67800 R66 2.68572 -0.00002 0.00009 -0.00008 0.00001 2.68573 R67 2.65183 0.00002 -0.00005 0.00002 -0.00004 2.65179 R68 2.88398 0.00004 0.00004 0.00013 0.00016 2.88414 R69 2.05652 -0.00001 0.00000 -0.00003 -0.00004 2.05648 R70 2.62955 0.00001 0.00001 0.00004 0.00005 2.62960 R71 2.05782 0.00000 0.00001 -0.00001 0.00000 2.05782 R72 2.63064 0.00001 -0.00001 0.00002 0.00001 2.63065 R73 2.05721 0.00000 0.00002 0.00001 0.00003 2.05724 R74 2.64920 -0.00001 0.00003 -0.00003 0.00000 2.64920 R75 2.88930 -0.00003 0.00008 0.00000 0.00008 2.88939 R76 2.07052 0.00003 0.00001 0.00001 0.00002 2.07054 R77 2.91467 0.00004 -0.00019 0.00005 -0.00014 2.91453 R78 2.91194 0.00001 -0.00022 0.00014 -0.00009 2.91186 R79 2.07567 -0.00001 -0.00002 -0.00003 -0.00005 2.07562 R80 2.07165 -0.00001 0.00000 -0.00004 -0.00004 2.07161 R81 2.07104 -0.00001 0.00005 0.00000 0.00004 2.07109 R82 2.07239 -0.00001 0.00004 -0.00003 0.00001 2.07239 R83 2.07278 -0.00001 0.00009 -0.00003 0.00006 2.07284 R84 2.07595 0.00000 0.00005 -0.00001 0.00004 2.07599 R85 2.06650 0.00000 0.00004 -0.00001 0.00003 2.06654 R86 2.90865 0.00000 -0.00006 -0.00001 -0.00007 2.90858 R87 2.91735 -0.00002 0.00001 -0.00002 -0.00001 2.91734 R88 2.67257 -0.00007 0.00016 -0.00002 0.00013 2.67270 R89 2.68239 -0.00001 0.00001 0.00017 0.00018 2.68257 R90 2.65357 0.00001 -0.00003 0.00004 0.00001 2.65358 R91 2.88051 -0.00003 0.00010 -0.00010 0.00000 2.88050 R92 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05753 R93 2.62758 0.00000 0.00004 -0.00006 -0.00002 2.62756 R94 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R95 2.63593 0.00002 -0.00006 0.00004 -0.00002 2.63591 R96 2.05439 0.00002 0.00002 -0.00001 0.00001 2.05440 R97 2.64696 -0.00003 0.00005 -0.00004 0.00001 2.64697 R98 2.88609 -0.00004 -0.00003 -0.00004 -0.00007 2.88602 R99 2.05963 0.00000 0.00006 -0.00001 0.00005 2.05968 R100 2.90916 0.00000 0.00008 -0.00002 0.00006 2.90922 R101 2.91358 0.00000 0.00010 0.00000 0.00010 2.91369 R102 2.07593 0.00000 -0.00001 0.00003 0.00001 2.07594 R103 2.07559 0.00000 0.00004 -0.00002 0.00003 2.07562 R104 2.07010 0.00001 -0.00006 0.00001 -0.00005 2.07005 R105 2.07723 0.00001 -0.00003 0.00001 -0.00003 2.07721 R106 2.07660 0.00000 -0.00001 0.00000 -0.00001 2.07659 R107 2.07526 -0.00001 -0.00003 0.00000 -0.00003 2.07522 R108 2.07891 0.00002 -0.00005 0.00003 -0.00002 2.07890 R109 2.91940 0.00003 0.00006 0.00002 0.00008 2.91948 R110 2.90625 -0.00002 -0.00009 0.00000 -0.00010 2.90616 R111 2.07697 0.00001 -0.00003 0.00003 0.00001 2.07698 R112 2.07656 -0.00001 0.00004 -0.00001 0.00003 2.07660 R113 2.07530 0.00002 0.00001 -0.00002 -0.00001 2.07529 R114 2.07456 0.00000 0.00001 0.00005 0.00006 2.07462 R115 2.07445 -0.00001 0.00001 -0.00002 0.00000 2.07445 R116 2.07585 0.00001 0.00000 -0.00001 -0.00001 2.07585 R117 2.07561 0.00000 0.00001 0.00002 0.00003 2.07564 R118 2.06895 0.00000 -0.00001 0.00002 0.00000 2.06895 R119 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R120 2.07473 0.00002 0.00000 0.00002 0.00002 2.07474 R121 2.07660 0.00000 -0.00001 -0.00001 -0.00001 2.07659 R122 2.07508 0.00000 -0.00001 0.00001 0.00000 2.07508 A1 2.01760 0.00021 0.00081 0.00025 0.00106 2.01866 A2 1.61126 -0.00035 0.00119 0.00062 0.00182 1.61308 A3 1.75517 0.00027 0.00031 -0.00019 0.00013 1.75530 A4 2.04877 0.00003 -0.00133 -0.00033 -0.00164 2.04713 A5 1.66960 -0.00006 -0.00195 0.00027 -0.00166 1.66794 A6 1.72256 0.00005 -0.00033 -0.00005 -0.00035 1.72221 A7 1.65087 -0.00047 0.00188 0.00014 0.00202 1.65289 A8 2.14554 0.00003 0.00023 -0.00003 0.00020 2.14574 A9 2.04389 -0.00001 -0.00030 0.00006 -0.00025 2.04365 A10 2.09297 -0.00002 0.00009 -0.00002 0.00007 2.09304 A11 2.07229 0.00001 -0.00011 -0.00002 -0.00013 2.07216 A12 2.15895 0.00000 -0.00008 0.00005 -0.00003 2.15892 A13 2.05194 0.00000 0.00019 -0.00003 0.00016 2.05210 A14 2.07633 0.00000 -0.00002 0.00004 0.00002 2.07635 A15 2.12006 0.00000 0.00005 -0.00002 0.00003 2.12009 A16 2.08673 0.00000 -0.00003 -0.00002 -0.00005 2.08668 A17 2.09960 0.00000 -0.00004 0.00002 -0.00002 2.09959 A18 2.08213 0.00000 0.00003 -0.00001 0.00002 2.08215 A19 2.10106 0.00000 -0.00001 -0.00001 -0.00002 2.10104 A20 2.09150 -0.00001 0.00016 -0.00003 0.00013 2.09163 A21 2.11785 0.00000 -0.00006 0.00002 -0.00005 2.11781 A22 2.07382 0.00000 -0.00010 0.00001 -0.00008 2.07374 A23 2.07495 0.00001 0.00000 -0.00001 0.00000 2.07495 A24 2.16328 -0.00003 0.00047 -0.00006 0.00040 2.16368 A25 2.04387 0.00002 -0.00044 0.00005 -0.00039 2.04348 A26 1.89767 0.00003 -0.00012 0.00014 0.00002 1.89769 A27 1.95942 -0.00001 0.00039 -0.00011 0.00028 1.95970 A28 1.94478 -0.00004 -0.00006 -0.00005 -0.00011 1.94467 A29 1.84821 -0.00002 -0.00012 -0.00007 -0.00020 1.84801 A30 1.87820 -0.00001 0.00034 -0.00017 0.00016 1.87836 A31 1.93090 0.00005 -0.00042 0.00026 -0.00016 1.93073 A32 1.94752 -0.00001 0.00028 -0.00004 0.00024 1.94776 A33 1.91212 0.00001 -0.00036 0.00009 -0.00027 1.91185 A34 1.93551 0.00000 0.00013 -0.00009 0.00005 1.93556 A35 1.88261 0.00000 -0.00015 0.00005 -0.00010 1.88252 A36 1.88810 0.00000 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0.00000 0.00105 1.17509 D304 -0.92272 -0.00001 0.00100 0.00004 0.00105 -0.92167 D305 -2.99596 -0.00001 0.00082 0.00011 0.00094 -2.99503 D306 -3.08082 0.00000 0.00099 0.00019 0.00118 -3.07964 D307 1.10561 -0.00001 0.00095 0.00023 0.00118 1.10679 D308 -0.96764 -0.00001 0.00077 0.00030 0.00107 -0.96657 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000045 0.000300 YES Maximum Displacement 0.118678 0.001800 NO RMS Displacement 0.014766 0.001200 NO Predicted change in Energy=-8.154771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 14:09:07 2017, MaxMem= 2147483648 cpu: 8.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.60D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891976 -0.438270 0.732418 2 33 0 -1.777296 -0.018003 0.560117 3 32 0 0.066879 -0.645820 -1.004479 4 6 0 3.624924 -1.334921 0.280911 5 6 0 3.705029 -2.490124 -0.536734 6 6 0 4.971057 -2.993830 -0.869824 7 1 0 5.037880 -3.860853 -1.524280 8 6 0 6.137151 -2.418402 -0.370358 9 1 0 7.110344 -2.822572 -0.644735 10 6 0 6.043686 -1.345394 0.511283 11 1 0 6.947151 -0.921518 0.946464 12 6 0 4.802547 -0.795261 0.861466 13 6 0 2.485499 -3.225155 -1.085540 14 1 0 1.589861 -2.849345 -0.577371 15 6 0 2.533694 -4.738179 -0.791977 16 1 0 3.354254 -5.228771 -1.332086 17 1 0 1.592681 -5.204825 -1.112927 18 1 0 2.670045 -4.924666 0.280888 19 6 0 2.306900 -2.970419 -2.595476 20 1 0 2.196770 -1.900590 -2.811486 21 1 0 1.412332 -3.488422 -2.967217 22 1 0 3.180330 -3.341886 -3.149210 23 6 0 4.805684 0.319746 1.906423 24 1 0 3.772626 0.622899 2.100055 25 6 0 5.564386 1.571829 1.431694 26 1 0 6.620052 1.335183 1.239312 27 1 0 5.524976 2.350454 2.205302 28 1 0 5.123061 1.973388 0.513974 29 6 0 5.368606 -0.194728 3.247402 30 1 0 4.805104 -1.068866 3.598474 31 1 0 5.304655 0.595060 4.008745 32 1 0 6.422645 -0.485315 3.145558 33 6 0 2.304956 1.453204 0.196053 34 6 0 2.944881 1.790001 -1.025129 35 6 0 3.257949 3.134468 -1.271634 36 1 0 3.759352 3.393595 -2.202724 37 6 0 2.943931 4.135994 -0.355373 38 1 0 3.209138 5.171905 -0.560943 39 6 0 2.260222 3.803903 0.810751 40 1 0 1.977315 4.587027 1.511804 41 6 0 1.912719 2.476471 1.096896 42 6 0 3.292170 0.781896 -2.115797 43 1 0 2.978147 -0.207851 -1.785233 44 6 0 4.807668 0.711673 -2.380418 45 1 0 5.186087 1.676773 -2.744770 46 1 0 5.017657 -0.048616 -3.144644 47 1 0 5.350991 0.442527 -1.469197 48 6 0 2.521498 1.080511 -3.416704 49 1 0 1.439612 1.031415 -3.242855 50 1 0 2.784338 0.340337 -4.185343 51 1 0 2.767752 2.078164 -3.804554 52 6 0 1.120165 2.213305 2.377991 53 1 0 0.835728 1.152963 2.401847 54 6 0 -0.190825 3.023169 2.414344 55 1 0 0.010980 4.102512 2.438746 56 1 0 -0.765404 2.764367 3.313882 57 1 0 -0.812249 2.811149 1.536864 58 6 0 1.972760 2.489219 3.632641 59 1 0 2.877675 1.869084 3.641924 60 1 0 1.394938 2.273810 4.542055 61 1 0 2.281660 3.543036 3.663927 62 6 0 -2.993119 1.479207 -0.002586 63 6 0 -2.609014 2.507523 -0.898859 64 6 0 -3.580989 3.422330 -1.331927 65 1 0 -3.295072 4.191376 -2.046835 66 6 0 -4.890021 3.371630 -0.862666 67 1 0 -5.630560 4.086107 -1.218949 68 6 0 -5.232976 2.419524 0.093243 69 1 0 -6.240590 2.405683 0.505151 70 6 0 -4.302295 1.476106 0.550531 71 6 0 -1.191415 2.699517 -1.430750 72 1 0 -0.511261 2.034827 -0.886599 73 6 0 -0.679300 4.134811 -1.193338 74 1 0 -1.235454 4.861964 -1.800263 75 1 0 0.380613 4.192776 -1.467174 76 1 0 -0.778462 4.418545 -0.139386 77 6 0 -1.099468 2.346140 -2.927749 78 1 0 -1.302238 1.282663 -3.102596 79 1 0 -0.094883 2.570759 -3.306615 80 1 0 -1.827356 2.934871 -3.502572 81 6 0 -4.759224 0.547239 1.675812 82 1 0 -3.931818 -0.111329 1.954325 83 6 0 -2.967853 -1.568294 0.090297 84 6 0 -3.570178 -1.683822 -1.184142 85 6 0 -4.440669 -2.759615 -1.422316 86 1 0 -4.915710 -2.845484 -2.398250 87 6 0 -4.697646 -3.712822 -0.443187 88 1 0 -5.380073 -4.537258 -0.644832 89 6 0 -4.067345 -3.613773 0.797197 90 1 0 -4.261344 -4.371768 1.551970 91 6 0 -3.198865 -2.553410 1.085948 92 6 0 -3.297309 -0.737589 -2.347615 93 1 0 -2.608601 0.036654 -2.009701 94 6 0 -4.570207 -0.018125 -2.829425 95 1 0 -5.320678 -0.740034 -3.179329 96 1 0 -4.327189 0.654043 -3.663422 97 1 0 -5.006327 0.578266 -2.020681 98 6 0 -2.600186 -1.481952 -3.504018 99 1 0 -1.671853 -1.956307 -3.155521 100 1 0 -2.351881 -0.776825 -4.309427 101 1 0 -3.248979 -2.264464 -3.919589 102 6 0 -2.476618 -2.512874 2.430979 103 1 0 -2.356814 -1.456726 2.714576 104 6 0 -1.058698 -3.106354 2.275819 105 1 0 -1.125656 -4.167936 1.999129 106 1 0 -0.499057 -3.023500 3.217888 107 1 0 -0.496170 -2.583640 1.490730 108 6 0 -3.226786 -3.199351 3.584691 109 1 0 -4.257778 -2.830936 3.665840 110 1 0 -2.706947 -2.998238 4.530406 111 1 0 -3.260049 -4.289356 3.452530 112 6 0 -5.936952 -0.349256 1.253607 113 1 0 -6.227116 -1.006209 2.084668 114 1 0 -5.665672 -0.974276 0.396615 115 1 0 -6.809279 0.261092 0.982333 116 6 0 -5.105808 1.363089 2.939753 117 1 0 -4.252954 1.979072 3.253770 118 1 0 -5.372751 0.684557 3.761871 119 1 0 -5.958968 2.029592 2.756239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760754 0.0416349 0.0369739 Leave Link 202 at Sat Oct 7 14:09:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10996.6923164219 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341597359 Hartrees. Nuclear repulsion after empirical dispersion term = 10996.3581566860 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 14:09:08 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.88D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8405351303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1517 1528 1533 1535 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 14:16:30 2017, MaxMem= 2147483648 cpu: 3541.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 14:16:31 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 -0.000455 0.000754 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26386416069 Leave Link 401 at Sat Oct 7 14:17:13 2017, MaxMem= 2147483648 cpu: 336.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22354795288 DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22354795288 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.19D-03 OVMax= 4.19D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 E= -8421.22417115540 Delta-E= -0.000623202515 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22417115540 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 1.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01 0.986D+00 Coeff: 0.145D-01 0.986D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.02D-06 MaxDP=1.63D-03 DE=-6.23D-04 OVMax= 4.69D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.01D-06 CP: 1.00D+00 9.83D-01 E= -8421.22412411345 Delta-E= 0.000047041947 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22417115540 IErMin= 2 ErrMin= 3.35D-05 ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.733D+00 0.269D+00 Coeff: -0.183D-02 0.733D+00 0.269D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=1.56D-03 DE= 4.70D-05 OVMax= 5.11D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.00D+00 3.29D-01 E= -8421.22417723480 Delta-E= -0.000053121345 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22417723480 IErMin= 4 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-06 BMatP= 2.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.457D+00 0.192D+00 0.354D+00 Coeff: -0.197D-02 0.457D+00 0.192D+00 0.354D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=5.28D-04 DE=-5.31D-05 OVMax= 2.67D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22603386664 Delta-E= -0.001856631847 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22603386664 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=5.28D-04 DE=-1.86D-03 OVMax= 7.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -8421.22602712144 Delta-E= 0.000006745206 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22603386664 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D+00 0.484D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=3.13D-03 DE= 6.75D-06 OVMax= 1.65D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.18D-01 E= -8421.22599371617 Delta-E= 0.000033405267 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22603386664 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 4.69D-05 IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 Coeff-Com: 0.267D-01 0.615D+00 0.358D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: 0.124D-01 0.638D+00 0.349D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.94D-03 DE= 3.34D-05 OVMax= 9.93D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 9.89D-01 4.28D-01 E= -8421.22604337286 Delta-E= -0.000049656690 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22604337286 IErMin= 4 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.445D+00 0.234D+00 0.326D+00 Coeff: -0.483D-02 0.445D+00 0.234D+00 0.326D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.39D-04 DE=-4.97D-05 OVMax= 4.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 9.97D-01 3.96D-01 5.65D-01 E= -8421.22604486754 Delta-E= -0.000001494682 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22604486754 IErMin= 5 ErrMin= 3.34D-06 ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.219D+00 0.109D+00 0.216D+00 0.461D+00 Coeff: -0.494D-02 0.219D+00 0.109D+00 0.216D+00 0.461D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=5.15D-05 DE=-1.49D-06 OVMax= 1.55D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.00D+00 3.90D-01 5.92D-01 8.77D-01 E= -8421.22604491841 Delta-E= -0.000000050863 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22604491841 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-02 0.604D-01 0.257D-01 0.905D-01 0.347D+00 0.479D+00 Coeff: -0.263D-02 0.604D-01 0.257D-01 0.905D-01 0.347D+00 0.479D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=2.41D-05 DE=-5.09D-08 OVMax= 3.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.00D+00 3.91D-01 6.03D-01 9.19D-01 CP: 9.17D-01 E= -8421.22604493182 Delta-E= -0.000000013413 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22604493182 IErMin= 7 ErrMin= 8.97D-07 ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.575D-02-0.454D-03 0.275D-01 0.159D+00 0.328D+00 Coeff-Com: 0.482D+00 Coeff: -0.101D-02 0.575D-02-0.454D-03 0.275D-01 0.159D+00 0.328D+00 Coeff: 0.482D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=1.46D-05 DE=-1.34D-08 OVMax= 1.66D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 1.00D+00 3.92D-01 6.15D-01 9.37D-01 CP: 9.32D-01 8.81D-01 E= -8421.22604493310 Delta-E= -0.000000001281 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22604493310 IErMin= 8 ErrMin= 3.26D-07 ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.595D-02-0.467D-02 0.395D-02 0.505D-01 0.141D+00 Coeff-Com: 0.320D+00 0.496D+00 Coeff: -0.242D-03-0.595D-02-0.467D-02 0.395D-02 0.505D-01 0.141D+00 Coeff: 0.320D+00 0.496D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=6.47D-06 DE=-1.28D-09 OVMax= 1.00D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.00D+00 3.91D-01 6.18D-01 9.48D-01 CP: 9.49D-01 9.01D-01 8.43D-01 E= -8421.22604493315 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22604493315 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.555D-02-0.341D-02-0.251D-02 0.610D-02 0.390D-01 Coeff-Com: 0.137D+00 0.346D+00 0.483D+00 Coeff: 0.258D-04-0.555D-02-0.341D-02-0.251D-02 0.610D-02 0.390D-01 Coeff: 0.137D+00 0.346D+00 0.483D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=2.08D-06 DE=-5.09D-11 OVMax= 5.02D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.00D+00 3.92D-01 6.19D-01 9.50D-01 CP: 9.59D-01 9.15D-01 8.76D-01 8.56D-01 E= -8421.22604493327 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22604493327 IErMin=10 ErrMin= 7.17D-08 ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-04-0.262D-02-0.147D-02-0.252D-02-0.682D-02-0.289D-02 Coeff-Com: 0.310D-01 0.148D+00 0.367D+00 0.471D+00 Coeff: 0.646D-04-0.262D-02-0.147D-02-0.252D-02-0.682D-02-0.289D-02 Coeff: 0.310D-01 0.148D+00 0.367D+00 0.471D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=1.23D-06 DE=-1.24D-10 OVMax= 1.63D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.02D-09 CP: 1.00D+00 1.00D+00 3.92D-01 6.19D-01 9.53D-01 CP: 9.62D-01 9.24D-01 9.03D-01 9.48D-01 7.77D-01 E= -8421.22604493364 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22604493364 IErMin=11 ErrMin= 4.90D-08 ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-04-0.769D-03-0.407D-03-0.132D-02-0.674D-02-0.113D-01 Coeff-Com: -0.869D-02 0.301D-01 0.167D+00 0.365D+00 0.468D+00 Coeff: 0.468D-04-0.769D-03-0.407D-03-0.132D-02-0.674D-02-0.113D-01 Coeff: -0.869D-02 0.301D-01 0.167D+00 0.365D+00 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.99D-09 MaxDP=3.98D-07 DE=-3.64D-10 OVMax= 7.33D-07 SCF Done: E(UB97D) = -8421.22604493 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403784309783D+03 PE=-4.199988202688D+04 EE= 1.417851351548D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 14:33:24 2017, MaxMem= 2147483648 cpu: 7745.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 14:33:26 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 14:33:26 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 14:35:22 2017, MaxMem= 2147483648 cpu: 931.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.85334456D-02 1.21019686D-01-3.42855106D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000041774 0.000012695 0.000038051 2 33 -0.000045053 -0.000003785 -0.000009180 3 32 0.000006539 0.000006803 -0.000044709 4 6 -0.000002891 -0.000002603 -0.000007538 5 6 -0.000056826 0.000019254 0.000068512 6 6 -0.000012707 -0.000023066 -0.000033433 7 1 -0.000011666 -0.000018748 -0.000007541 8 6 -0.000001800 0.000010857 0.000011243 9 1 -0.000001073 -0.000001588 -0.000007227 10 6 -0.000020933 0.000031456 -0.000005633 11 1 0.000004649 0.000025237 -0.000022003 12 6 -0.000059699 0.000009246 0.000031166 13 6 0.000030743 -0.000035571 -0.000044811 14 1 0.000012663 0.000015273 -0.000015981 15 6 -0.000003794 0.000028812 0.000014140 16 1 0.000013052 -0.000007216 0.000015089 17 1 -0.000003422 0.000012724 0.000002600 18 1 -0.000007305 -0.000004653 0.000001426 19 6 0.000010173 0.000029586 0.000008504 20 1 -0.000017942 -0.000023988 -0.000009667 21 1 0.000004865 0.000006264 0.000013651 22 1 -0.000000108 0.000006821 -0.000008546 23 6 0.000054997 0.000062138 0.000028304 24 1 0.000026419 -0.000051754 0.000013574 25 6 0.000018379 -0.000012423 0.000044363 26 1 -0.000003307 -0.000028448 0.000005006 27 1 0.000011217 -0.000003561 -0.000001610 28 1 -0.000011342 -0.000030995 0.000007467 29 6 0.000020851 -0.000011023 -0.000035346 30 1 -0.000001009 -0.000007088 -0.000003356 31 1 -0.000002290 -0.000007321 0.000010173 32 1 -0.000000838 -0.000005417 -0.000019617 33 6 0.000118116 0.000028449 -0.000050415 34 6 0.000038980 0.000040811 0.000002330 35 6 -0.000016145 -0.000025276 -0.000006607 36 1 0.000011168 0.000014954 -0.000005734 37 6 0.000018053 -0.000014483 0.000001726 38 1 -0.000004945 0.000002121 0.000002144 39 6 -0.000001123 0.000039928 0.000019448 40 1 0.000032746 0.000044790 0.000078106 41 6 -0.000033285 -0.000002117 -0.000019907 42 6 -0.000025301 0.000009540 -0.000041514 43 1 0.000023646 -0.000029903 0.000040060 44 6 -0.000030928 -0.000002455 -0.000021076 45 1 0.000017961 0.000002748 0.000000677 46 1 -0.000004487 -0.000007447 0.000013258 47 1 0.000023940 0.000006593 -0.000034715 48 6 0.000032738 0.000000670 0.000040155 49 1 -0.000068654 0.000018803 -0.000019284 50 1 -0.000013048 -0.000002756 -0.000000044 51 1 -0.000005502 -0.000016354 -0.000002978 52 6 -0.000069296 0.000075023 0.000044134 53 1 -0.000005944 -0.000067196 0.000103364 54 6 0.000014352 -0.000005069 -0.000097293 55 1 0.000015748 -0.000052870 -0.000018576 56 1 0.000032323 0.000030107 0.000005201 57 1 0.000003131 0.000067775 0.000006402 58 6 0.000017122 -0.000009525 -0.000033359 59 1 -0.000087621 0.000006363 -0.000035777 60 1 0.000000670 -0.000010608 -0.000004231 61 1 0.000010384 -0.000082349 -0.000071766 62 6 0.000023900 -0.000041336 0.000011457 63 6 0.000017930 0.000027279 0.000018118 64 6 0.000023869 -0.000009845 -0.000005714 65 1 -0.000015588 0.000000473 -0.000005358 66 6 0.000002848 0.000004614 -0.000003525 67 1 0.000001907 0.000003843 0.000002160 68 6 0.000000104 0.000011996 -0.000016697 69 1 -0.000003889 0.000000175 -0.000005650 70 6 -0.000017399 -0.000010082 0.000013003 71 6 0.000049370 0.000039150 -0.000002767 72 1 -0.000004167 0.000028512 0.000014815 73 6 -0.000038865 -0.000037565 -0.000008151 74 1 0.000024038 0.000016498 -0.000003211 75 1 -0.000019297 0.000008667 0.000035328 76 1 -0.000010983 -0.000041114 -0.000029940 77 6 -0.000016914 0.000019098 0.000028549 78 1 -0.000001288 0.000000556 -0.000004295 79 1 0.000045893 -0.000030907 -0.000001843 80 1 -0.000005168 0.000004155 0.000006340 81 6 0.000017536 -0.000039055 0.000010571 82 1 -0.000009678 -0.000007882 -0.000022800 83 6 -0.000025913 0.000011791 0.000030428 84 6 -0.000015566 -0.000018190 0.000031535 85 6 0.000006429 0.000016695 0.000002563 86 1 -0.000006360 0.000013320 -0.000002949 87 6 -0.000002652 -0.000014150 -0.000017196 88 1 -0.000000007 -0.000002988 0.000004672 89 6 -0.000013236 -0.000009143 0.000018646 90 1 -0.000001023 0.000006272 0.000010658 91 6 0.000035434 -0.000018703 -0.000018346 92 6 0.000005030 -0.000033068 -0.000007415 93 1 -0.000009103 0.000047137 -0.000027447 94 6 0.000000036 -0.000003716 -0.000003272 95 1 -0.000003043 -0.000004774 -0.000004435 96 1 -0.000004649 0.000005650 0.000006930 97 1 -0.000001144 0.000010110 0.000021236 98 6 -0.000008770 -0.000009975 0.000034051 99 1 -0.000020037 0.000011328 -0.000000216 100 1 0.000001493 -0.000000486 -0.000001829 101 1 0.000000737 0.000012075 0.000005252 102 6 -0.000057156 -0.000016584 -0.000007683 103 1 0.000028644 -0.000023693 -0.000036004 104 6 0.000002728 -0.000016125 0.000009127 105 1 -0.000013388 0.000002332 0.000007542 106 1 0.000023745 0.000004642 0.000002069 107 1 -0.000035923 -0.000023387 -0.000020371 108 6 0.000022933 0.000007684 -0.000005119 109 1 -0.000021177 0.000002820 0.000031292 110 1 0.000003887 -0.000002691 -0.000001970 111 1 0.000001849 0.000012469 -0.000025402 112 6 0.000015997 0.000027404 -0.000010926 113 1 -0.000003050 0.000005312 -0.000003665 114 1 0.000011932 -0.000003224 0.000004634 115 1 -0.000010023 -0.000012573 0.000006690 116 6 0.000001422 0.000023219 -0.000006537 117 1 -0.000010813 -0.000008146 0.000003012 118 1 0.000000586 -0.000004570 0.000003395 119 1 -0.000001126 0.000000503 0.000005861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118116 RMS 0.000025477 Leave Link 716 at Sat Oct 7 14:35:23 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465136 RMS 0.000054316 Search for a local minimum. Step number 48 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54316D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.18D-05 DEPred=-8.15D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 1.0655D-01 1.7655D-01 Trust test= 1.45D+00 RLast= 5.88D-02 DXMaxT set to 1.07D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 ITU= 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- -0.02685 0.00000 0.00214 0.00228 0.00229 Eigenvalues --- 0.00230 0.00231 0.00231 0.00233 0.00234 Eigenvalues --- 0.00236 0.00239 0.00243 0.00245 0.00257 Eigenvalues --- 0.00263 0.00288 0.00301 0.00477 0.00504 Eigenvalues --- 0.00688 0.00722 0.00851 0.00934 0.01077 Eigenvalues --- 0.01182 0.01212 0.01266 0.01312 0.01332 Eigenvalues --- 0.01375 0.01462 0.01474 0.01670 0.01819 Eigenvalues --- 0.01872 0.01968 0.02027 0.02069 0.02098 Eigenvalues --- 0.02102 0.02113 0.02123 0.02135 0.02138 Eigenvalues --- 0.02144 0.02155 0.02160 0.02164 0.02173 Eigenvalues --- 0.02184 0.02193 0.02200 0.02206 0.02232 Eigenvalues --- 0.02353 0.02459 0.02554 0.02953 0.03195 Eigenvalues --- 0.03463 0.03642 0.03680 0.03767 0.03813 Eigenvalues --- 0.03835 0.03933 0.04003 0.04377 0.04483 Eigenvalues --- 0.04726 0.04825 0.04860 0.04871 0.04904 Eigenvalues --- 0.04988 0.05052 0.05100 0.05169 0.05260 Eigenvalues --- 0.05353 0.05380 0.05389 0.05397 0.05411 Eigenvalues --- 0.05426 0.05436 0.05445 0.05455 0.05459 Eigenvalues --- 0.05461 0.05464 0.05466 0.05472 0.05483 Eigenvalues --- 0.05492 0.05499 0.05527 0.05536 0.05541 Eigenvalues --- 0.05546 0.05554 0.05556 0.05562 0.05571 Eigenvalues --- 0.05578 0.05582 0.05586 0.05589 0.05591 Eigenvalues --- 0.05598 0.05607 0.05622 0.05663 0.05712 Eigenvalues --- 0.05825 0.05921 0.06181 0.06583 0.07215 Eigenvalues --- 0.07792 0.08188 0.08945 0.10178 0.11129 Eigenvalues --- 0.11651 0.12842 0.13521 0.13934 0.14629 Eigenvalues --- 0.14795 0.15256 0.15469 0.15704 0.15743 Eigenvalues --- 0.15852 0.15908 0.15940 0.15972 0.15982 Eigenvalues --- 0.15985 0.15993 0.15994 0.15995 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16010 0.16017 0.16018 0.16024 0.16026 Eigenvalues --- 0.16034 0.16036 0.16048 0.16055 0.16077 Eigenvalues --- 0.16081 0.16087 0.16093 0.16116 0.16153 Eigenvalues --- 0.16172 0.16239 0.16255 0.16320 0.16375 Eigenvalues --- 0.16700 0.16920 0.17140 0.17285 0.17376 Eigenvalues --- 0.17774 0.17870 0.17953 0.18268 0.18302 Eigenvalues --- 0.18750 0.18834 0.19344 0.19574 0.20228 Eigenvalues --- 0.20761 0.21294 0.22059 0.22125 0.22159 Eigenvalues --- 0.22190 0.23416 0.23453 0.23515 0.23552 Eigenvalues --- 0.23952 0.24453 0.24707 0.24880 0.24980 Eigenvalues --- 0.25131 0.25228 0.26049 0.26324 0.26487 Eigenvalues --- 0.27902 0.28104 0.28131 0.28216 0.28276 Eigenvalues --- 0.28302 0.28341 0.28373 0.28399 0.28436 Eigenvalues --- 0.28465 0.28506 0.28561 0.28587 0.28696 Eigenvalues --- 0.28768 0.28926 0.29331 0.29424 0.29769 Eigenvalues --- 0.29865 0.30042 0.30803 0.31144 0.31409 Eigenvalues --- 0.31742 0.32221 0.33568 0.33673 0.33766 Eigenvalues --- 0.33774 0.33783 0.33790 0.33792 0.33799 Eigenvalues --- 0.33805 0.33810 0.33815 0.33817 0.33823 Eigenvalues --- 0.33838 0.33841 0.33845 0.33856 0.33858 Eigenvalues --- 0.33862 0.33874 0.33882 0.33890 0.33892 Eigenvalues --- 0.33896 0.33906 0.33914 0.33916 0.33922 Eigenvalues --- 0.33930 0.33938 0.33947 0.33952 0.33961 Eigenvalues --- 0.33986 0.34011 0.34039 0.34044 0.34063 Eigenvalues --- 0.34085 0.34091 0.34104 0.34162 0.34181 Eigenvalues --- 0.34224 0.34286 0.34300 0.34372 0.34402 Eigenvalues --- 0.34463 0.34509 0.34628 0.34645 0.34903 Eigenvalues --- 0.34915 0.34916 0.34920 0.34920 0.34951 Eigenvalues --- 0.34966 0.34979 0.35014 0.35055 0.35121 Eigenvalues --- 0.35163 0.35212 0.35281 0.35348 0.35549 Eigenvalues --- 0.37259 0.38247 0.38820 0.39383 0.40037 Eigenvalues --- 0.40698 0.41792 0.42509 0.42977 0.43233 Eigenvalues --- 0.43512 0.44955 0.45197 0.45247 0.45349 Eigenvalues --- 0.45409 0.45543 0.45640 0.45784 0.46485 Eigenvalues --- 0.46631 0.46747 0.46953 0.47338 0.59742 Eigenvalues --- 0.62172 0.67535 0.73279 0.81388 1.18269 Eigenvalues --- 2.42476 Eigenvalue 1 is -2.68D-02 should be greater than 0.000000 Eigenvector: D100 D98 D127 D128 D126 1 0.22567 0.20509 0.18091 0.17792 0.17657 D120 D268 D2 D99 D252 1 -0.16386 0.15835 -0.15746 0.14077 0.13121 Eigenvalue 2 is 5.22D-09 Eigenvector: D123 D125 D124 D126 D128 1 0.25452 0.25092 0.24063 0.22083 0.21723 D107 D106 D127 D105 D94 1 0.21494 0.21002 0.20694 0.19253 -0.17279 Use linear search instead of GDIIS. RFO step: Lambda=-2.68539591D-02 EMin=-2.68491043D-02 I= 1 Eig= -2.68D-02 Dot1= 9.62D-05 I= 1 Stepn= 2.66D-01 RXN= 2.66D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.62D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.66D-01 in eigenvector direction(s). Step.Grad= 1.73D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10177198 RMS(Int)= 0.00108189 Iteration 2 RMS(Cart)= 0.00291830 RMS(Int)= 0.00003048 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00003046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003046 ITry= 1 IFail=0 DXMaxC= 4.84D-01 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77726 -0.00006 0.00000 -0.00518 -0.00518 4.77208 R2 3.78462 0.00000 0.00000 -0.00275 -0.00275 3.78187 R3 3.79638 -0.00006 0.00000 -0.00916 -0.00916 3.78722 R4 4.72170 -0.00001 0.00000 -0.01409 -0.01409 4.70761 R5 3.79666 0.00007 0.00000 0.00879 0.00879 3.80545 R6 3.79904 -0.00009 0.00000 -0.01462 -0.01462 3.78442 R7 2.67878 0.00002 0.00000 -0.00232 -0.00233 2.67646 R8 2.68253 -0.00001 0.00000 -0.00161 -0.00161 2.68092 R9 2.65067 0.00003 0.00000 0.00220 0.00219 2.65286 R10 2.88374 0.00007 0.00000 0.00640 0.00640 2.89014 R11 2.05668 -0.00001 0.00000 -0.00035 -0.00035 2.05633 R12 2.63233 0.00000 0.00000 -0.00085 -0.00085 2.63148 R13 2.05776 0.00000 0.00000 0.00034 0.00034 2.05809 R14 2.63030 0.00001 0.00000 0.00250 0.00250 2.63280 R15 2.05737 -0.00003 0.00000 -0.00156 -0.00156 2.05581 R16 2.64946 0.00004 0.00000 0.00036 0.00037 2.64983 R17 2.88775 0.00009 0.00000 0.00153 0.00153 2.88928 R18 2.07150 0.00000 0.00000 -0.00139 -0.00139 2.07011 R19 2.91395 0.00003 0.00000 0.00324 0.00324 2.91718 R20 2.91330 0.00000 0.00000 -0.00195 -0.00195 2.91135 R21 2.07502 -0.00002 0.00000 -0.00155 -0.00155 2.07346 R22 2.07550 0.00001 0.00000 0.00084 0.00084 2.07634 R23 2.07389 0.00000 0.00000 0.00003 0.00003 2.07392 R24 2.07296 0.00002 0.00000 0.00162 0.00162 2.07457 R25 2.07592 0.00000 0.00000 0.00039 0.00039 2.07632 R26 2.07654 0.00001 0.00000 0.00068 0.00068 2.07722 R27 2.06716 0.00003 0.00000 -0.00130 -0.00130 2.06586 R28 2.90840 0.00004 0.00000 0.00464 0.00464 2.91304 R29 2.91520 -0.00005 0.00000 -0.00506 -0.00506 2.91014 R30 2.07650 0.00000 0.00000 0.00151 0.00151 2.07801 R31 2.07550 0.00000 0.00000 -0.00030 -0.00030 2.07520 R32 2.06856 0.00000 0.00000 0.00126 0.00126 2.06982 R33 2.07432 0.00000 0.00000 -0.00062 -0.00062 2.07370 R34 2.07655 0.00001 0.00000 0.00141 0.00141 2.07796 R35 2.07510 0.00000 0.00000 -0.00042 -0.00042 2.07467 R36 2.68196 0.00003 0.00000 0.00165 0.00162 2.68359 R37 2.68078 -0.00007 0.00000 -0.00521 -0.00524 2.67553 R38 2.64991 0.00003 0.00000 0.00288 0.00288 2.65279 R39 2.88234 0.00001 0.00000 0.00116 0.00116 2.88350 R40 2.05753 -0.00001 0.00000 -0.00155 -0.00155 2.05598 R41 2.63290 0.00001 0.00000 0.00003 0.00006 2.63296 R42 2.05773 0.00000 0.00000 -0.00015 -0.00015 2.05757 R43 2.63045 -0.00001 0.00000 -0.00133 -0.00130 2.62914 R44 2.05693 0.00004 0.00000 -0.00005 -0.00005 2.05689 R45 2.64879 -0.00012 0.00000 -0.00080 -0.00080 2.64799 R46 2.88986 -0.00012 0.00000 -0.00554 -0.00554 2.88432 R47 2.05927 -0.00001 0.00000 -0.00230 -0.00230 2.05697 R48 2.91023 0.00000 0.00000 0.00500 0.00500 2.91523 R49 2.91255 -0.00005 0.00000 -0.00493 -0.00493 2.90762 R50 2.07644 -0.00001 0.00000 -0.00181 -0.00181 2.07463 R51 2.07541 -0.00001 0.00000 -0.00241 -0.00241 2.07300 R52 2.06833 -0.00004 0.00000 -0.00255 -0.00255 2.06579 R53 2.07277 -0.00007 0.00000 -0.00365 -0.00365 2.06912 R54 2.07676 0.00000 0.00000 0.00028 0.00028 2.07704 R55 2.07559 0.00002 0.00000 0.00211 0.00211 2.07769 R56 2.07509 -0.00007 0.00000 -0.00019 -0.00019 2.07490 R57 2.91281 0.00003 0.00000 -0.00173 -0.00173 2.91108 R58 2.91361 -0.00005 0.00000 -0.00344 -0.00344 2.91017 R59 2.07552 0.00005 0.00000 0.00010 0.00010 2.07562 R60 2.07551 0.00003 0.00000 0.00075 0.00075 2.07626 R61 2.07103 0.00001 0.00000 -0.00068 -0.00068 2.07035 R62 2.07313 0.00009 0.00000 0.00356 0.00356 2.07668 R63 2.07639 0.00000 0.00000 -0.00160 -0.00160 2.07479 R64 2.07606 0.00007 0.00000 0.00138 0.00138 2.07744 R65 2.67800 -0.00005 0.00000 -0.00350 -0.00350 2.67449 R66 2.68573 -0.00001 0.00000 -0.00438 -0.00438 2.68135 R67 2.65179 0.00000 0.00000 0.00090 0.00090 2.65269 R68 2.88414 -0.00003 0.00000 -0.00276 -0.00276 2.88138 R69 2.05648 0.00001 0.00000 0.00056 0.00056 2.05704 R70 2.62960 -0.00001 0.00000 0.00077 0.00077 2.63037 R71 2.05782 0.00000 0.00000 -0.00013 -0.00013 2.05769 R72 2.63065 0.00000 0.00000 0.00033 0.00033 2.63098 R73 2.05724 -0.00001 0.00000 -0.00051 -0.00051 2.05673 R74 2.64920 0.00001 0.00000 0.00165 0.00165 2.65085 R75 2.88939 -0.00002 0.00000 0.00137 0.00137 2.89075 R76 2.07054 0.00002 0.00000 0.00245 0.00245 2.07300 R77 2.91453 0.00007 0.00000 0.00961 0.00961 2.92414 R78 2.91186 -0.00004 0.00000 -0.00270 -0.00270 2.90915 R79 2.07562 0.00001 0.00000 0.00130 0.00130 2.07692 R80 2.07161 0.00001 0.00000 0.00016 0.00016 2.07177 R81 2.07109 -0.00002 0.00000 -0.00088 -0.00088 2.07021 R82 2.07239 0.00000 0.00000 -0.00002 -0.00002 2.07238 R83 2.07284 -0.00003 0.00000 -0.00217 -0.00217 2.07066 R84 2.07599 -0.00001 0.00000 -0.00098 -0.00098 2.07501 R85 2.06654 0.00000 0.00000 0.00101 0.00101 2.06755 R86 2.90858 0.00002 0.00000 0.00305 0.00305 2.91164 R87 2.91734 0.00000 0.00000 0.00155 0.00155 2.91888 R88 2.67270 -0.00007 0.00000 -0.00506 -0.00505 2.66765 R89 2.68257 -0.00012 0.00000 -0.00560 -0.00560 2.67697 R90 2.65358 0.00001 0.00000 -0.00036 -0.00035 2.65323 R91 2.88050 -0.00001 0.00000 -0.00395 -0.00395 2.87656 R92 2.05753 0.00000 0.00000 0.00074 0.00074 2.05827 R93 2.62756 0.00000 0.00000 -0.00193 -0.00193 2.62563 R94 2.05803 0.00000 0.00000 -0.00047 -0.00047 2.05756 R95 2.63591 0.00002 0.00000 0.00164 0.00163 2.63754 R96 2.05440 0.00001 0.00000 -0.00265 -0.00265 2.05175 R97 2.64697 -0.00002 0.00000 0.00334 0.00333 2.65030 R98 2.88602 -0.00004 0.00000 0.00684 0.00684 2.89286 R99 2.05968 -0.00004 0.00000 -0.00277 -0.00277 2.05691 R100 2.90922 -0.00001 0.00000 -0.00129 -0.00129 2.90794 R101 2.91369 -0.00001 0.00000 -0.00141 -0.00141 2.91228 R102 2.07594 -0.00001 0.00000 0.00038 0.00038 2.07632 R103 2.07562 -0.00001 0.00000 -0.00164 -0.00164 2.07398 R104 2.07005 0.00001 0.00000 0.00178 0.00178 2.07182 R105 2.07721 0.00002 0.00000 0.00180 0.00180 2.07901 R106 2.07659 0.00000 0.00000 0.00036 0.00036 2.07695 R107 2.07522 0.00001 0.00000 0.00158 0.00158 2.07680 R108 2.07890 0.00001 0.00000 0.00025 0.00025 2.07914 R109 2.91948 0.00001 0.00000 -0.00245 -0.00245 2.91704 R110 2.90616 0.00001 0.00000 0.00439 0.00439 2.91055 R111 2.07698 0.00000 0.00000 0.00122 0.00122 2.07820 R112 2.07660 -0.00001 0.00000 -0.00156 -0.00156 2.07504 R113 2.07529 0.00004 0.00000 0.00238 0.00238 2.07767 R114 2.07462 -0.00002 0.00000 -0.00183 -0.00183 2.07279 R115 2.07445 -0.00001 0.00000 -0.00076 -0.00076 2.07369 R116 2.07585 0.00002 0.00000 -0.00092 -0.00092 2.07493 R117 2.07564 0.00000 0.00000 -0.00053 -0.00053 2.07511 R118 2.06895 -0.00001 0.00000 0.00054 0.00054 2.06949 R119 2.07618 0.00000 0.00000 -0.00064 -0.00064 2.07554 R120 2.07474 0.00001 0.00000 -0.00007 -0.00007 2.07468 R121 2.07659 0.00000 0.00000 0.00027 0.00027 2.07685 R122 2.07508 0.00000 0.00000 -0.00014 -0.00014 2.07493 A1 2.01866 0.00026 0.00000 -0.01838 -0.01847 2.00019 A2 1.61308 -0.00047 0.00000 0.00307 0.00276 1.61585 A3 1.75530 0.00019 0.00000 -0.02581 -0.02593 1.72937 A4 2.04713 0.00012 0.00000 -0.01013 -0.01013 2.03700 A5 1.66794 -0.00017 0.00000 0.00391 0.00388 1.67182 A6 1.72221 0.00016 0.00000 -0.00542 -0.00543 1.71679 A7 1.65289 -0.00045 0.00000 0.01512 0.01512 1.66800 A8 2.14574 0.00014 0.00000 0.00399 0.00400 2.14974 A9 2.04365 -0.00018 0.00000 -0.00808 -0.00807 2.03558 A10 2.09304 0.00004 0.00000 0.00393 0.00390 2.09694 A11 2.07216 -0.00003 0.00000 -0.00254 -0.00258 2.06958 A12 2.15892 0.00001 0.00000 -0.00063 -0.00062 2.15830 A13 2.05210 0.00002 0.00000 0.00319 0.00320 2.05530 A14 2.07635 0.00001 0.00000 0.00222 0.00223 2.07857 A15 2.12009 0.00000 0.00000 -0.00088 -0.00091 2.11919 A16 2.08668 -0.00002 0.00000 -0.00137 -0.00136 2.08532 A17 2.09959 -0.00001 0.00000 -0.00108 -0.00107 2.09852 A18 2.08215 0.00001 0.00000 0.00126 0.00125 2.08340 A19 2.10104 0.00000 0.00000 -0.00017 -0.00016 2.10088 A20 2.09163 -0.00002 0.00000 -0.00326 -0.00326 2.08837 A21 2.11781 -0.00001 0.00000 -0.00102 -0.00103 2.11678 A22 2.07374 0.00003 0.00000 0.00430 0.00430 2.07804 A23 2.07495 -0.00002 0.00000 -0.00217 -0.00219 2.07276 A24 2.16368 -0.00016 0.00000 -0.02108 -0.02108 2.14260 A25 2.04348 0.00018 0.00000 0.02327 0.02327 2.06676 A26 1.89769 0.00000 0.00000 0.00323 0.00320 1.90089 A27 1.95970 -0.00002 0.00000 -0.01493 -0.01494 1.94476 A28 1.94467 0.00003 0.00000 0.01752 0.01753 1.96221 A29 1.84801 0.00000 0.00000 0.00009 0.00007 1.84808 A30 1.87836 -0.00001 0.00000 -0.00746 -0.00750 1.87086 A31 1.93073 0.00000 0.00000 0.00087 0.00092 1.93166 A32 1.94776 0.00000 0.00000 -0.00510 -0.00511 1.94265 A33 1.91185 0.00002 0.00000 0.00691 0.00692 1.91877 A34 1.93556 -0.00001 0.00000 -0.00300 -0.00301 1.93255 A35 1.88252 -0.00001 0.00000 0.00215 0.00216 1.88468 A36 1.88819 0.00000 0.00000 -0.00146 -0.00149 1.88670 A37 1.89645 0.00000 0.00000 0.00066 0.00066 1.89711 A38 1.94512 0.00001 0.00000 0.00044 0.00043 1.94555 A39 1.92608 -0.00002 0.00000 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-1.16862 D202 3.01204 0.00000 0.00000 0.01262 0.01265 3.02469 D203 0.92701 0.00001 0.00000 0.00776 0.00775 0.93475 D204 3.02578 0.00000 0.00000 0.00174 0.00174 3.02752 D205 0.93477 -0.00001 0.00000 0.00286 0.00287 0.93764 D206 -1.15026 -0.00001 0.00000 -0.00200 -0.00203 -1.15229 D207 0.99125 -0.00001 0.00000 0.00466 0.00466 0.99591 D208 -1.09976 -0.00002 0.00000 0.00578 0.00579 -1.09397 D209 3.09838 -0.00002 0.00000 0.00092 0.00089 3.09928 D210 -1.12706 0.00001 0.00000 -0.00590 -0.00588 -1.13294 D211 3.05965 -0.00001 0.00000 -0.01184 -0.01183 3.04782 D212 0.97252 0.00001 0.00000 -0.00627 -0.00626 0.96626 D213 0.96206 0.00000 0.00000 -0.00243 -0.00243 0.95963 D214 -1.13442 -0.00003 0.00000 -0.00837 -0.00838 -1.14279 D215 3.06163 0.00000 0.00000 -0.00280 -0.00280 3.05883 D216 2.98060 -0.00002 0.00000 -0.00317 -0.00317 2.97743 D217 0.88413 -0.00004 0.00000 -0.00911 -0.00912 0.87501 D218 -1.20300 -0.00002 0.00000 -0.00354 -0.00355 -1.20655 D219 3.13172 -0.00001 0.00000 -0.00265 -0.00265 3.12907 D220 1.03693 -0.00002 0.00000 -0.00355 -0.00355 1.03338 D221 -1.06977 -0.00001 0.00000 -0.00551 -0.00551 -1.07528 D222 1.03829 0.00001 0.00000 0.00531 0.00531 1.04360 D223 -1.05651 0.00000 0.00000 0.00442 0.00442 -1.05209 D224 3.11998 0.00000 0.00000 0.00246 0.00246 3.12243 D225 -0.98228 0.00001 0.00000 0.00504 0.00504 -0.97725 D226 -3.07708 0.00000 0.00000 0.00415 0.00414 -3.07294 D227 1.09941 0.00000 0.00000 0.00219 0.00218 1.10159 D228 -0.98157 0.00000 0.00000 0.00489 0.00489 -0.97668 D229 -3.08034 0.00000 0.00000 0.00476 0.00475 -3.07559 D230 1.11589 0.00000 0.00000 0.00465 0.00464 1.12053 D231 1.08065 -0.00001 0.00000 -0.00223 -0.00223 1.07842 D232 -1.01812 -0.00001 0.00000 -0.00237 -0.00237 -1.02049 D233 -3.10507 -0.00001 0.00000 -0.00248 -0.00248 -3.10755 D234 3.11308 0.00000 0.00000 -0.00349 -0.00349 3.10959 D235 1.01431 0.00001 0.00000 -0.00362 -0.00362 1.01068 D236 -1.07265 0.00000 0.00000 -0.00374 -0.00373 -1.07638 D237 -3.08952 -0.00002 0.00000 0.00047 0.00053 -3.08899 D238 0.09278 0.00000 0.00000 0.02083 0.02086 0.11364 D239 0.04507 0.00002 0.00000 0.00792 0.00797 0.05305 D240 -3.05581 0.00003 0.00000 0.02829 0.02831 -3.02751 D241 3.09791 0.00002 0.00000 0.01146 0.01143 3.10933 D242 -0.09171 0.00001 0.00000 -0.00539 -0.00521 -0.09692 D243 -0.03695 -0.00001 0.00000 0.00429 0.00426 -0.03269 D244 3.05662 -0.00002 0.00000 -0.01257 -0.01238 3.04424 D245 3.12893 0.00000 0.00000 0.00532 0.00532 3.13425 D246 -0.01908 -0.00001 0.00000 -0.01108 -0.01109 -0.03017 D247 -0.05055 -0.00001 0.00000 -0.01368 -0.01367 -0.06423 D248 3.08462 -0.00002 0.00000 -0.03008 -0.03008 3.05454 D249 -0.03832 0.00001 0.00000 0.01488 0.01490 -0.02342 D250 -2.09372 0.00001 0.00000 0.00969 0.00970 -2.08401 D251 2.00293 -0.00002 0.00000 0.00903 0.00905 2.01198 D252 -3.13975 0.00003 0.00000 0.03495 0.03493 -3.10481 D253 1.08804 0.00003 0.00000 0.02976 0.02974 1.11778 D254 -1.09850 0.00000 0.00000 0.02910 0.02909 -1.06941 D255 3.13583 0.00000 0.00000 0.00808 0.00809 -3.13927 D256 -0.01495 0.00000 0.00000 0.00214 0.00212 -0.01283 D257 -0.01224 -0.00001 0.00000 -0.00846 -0.00844 -0.02068 D258 3.12017 -0.00002 0.00000 -0.01440 -0.01442 3.10575 D259 -3.12475 0.00001 0.00000 0.00679 0.00687 -3.11789 D260 0.02348 0.00001 0.00000 0.01054 0.01057 0.03405 D261 0.00767 0.00000 0.00000 0.00085 0.00089 0.00856 D262 -3.12728 0.00000 0.00000 0.00460 0.00459 -3.12269 D263 0.00235 0.00000 0.00000 -0.01365 -0.01363 -0.01128 D264 -3.09212 0.00001 0.00000 0.00385 0.00402 -3.08810 D265 -3.13256 0.00000 0.00000 -0.00984 -0.00985 3.14077 D266 0.05615 0.00001 0.00000 0.00767 0.00780 0.06395 D267 0.61837 0.00002 0.00000 0.03178 0.03187 0.65024 D268 -1.41028 0.00003 0.00000 0.04218 0.04222 -1.36805 D269 2.68986 0.00004 0.00000 0.03469 0.03461 2.72447 D270 -2.57165 0.00002 0.00000 0.01411 0.01416 -2.55749 D271 1.68289 0.00002 0.00000 0.02451 0.02451 1.70740 D272 -0.50016 0.00003 0.00000 0.01702 0.01690 -0.48326 D273 -1.05849 0.00000 0.00000 0.00144 0.00144 -1.05705 D274 3.13792 0.00000 0.00000 0.00239 0.00239 3.14031 D275 1.04915 0.00000 0.00000 0.00356 0.00356 1.05271 D276 -3.13240 0.00000 0.00000 -0.00308 -0.00308 -3.13548 D277 1.06401 -0.00001 0.00000 -0.00213 -0.00213 1.06188 D278 -1.02477 -0.00001 0.00000 -0.00095 -0.00095 -1.02572 D279 1.12159 0.00000 0.00000 -0.00521 -0.00521 1.11638 D280 -0.96519 -0.00001 0.00000 -0.00426 -0.00426 -0.96945 D281 -3.05396 -0.00001 0.00000 -0.00309 -0.00309 -3.05705 D282 -0.98583 0.00001 0.00000 0.00380 0.00379 -0.98203 D283 -3.07931 0.00000 0.00000 -0.00034 -0.00035 -3.07965 D284 1.11137 0.00001 0.00000 0.00024 0.00023 1.11160 D285 1.07323 -0.00001 0.00000 -0.00081 -0.00080 1.07242 D286 -1.02025 -0.00001 0.00000 -0.00494 -0.00494 -1.02520 D287 -3.11276 -0.00001 0.00000 -0.00437 -0.00436 -3.11712 D288 3.10097 0.00000 0.00000 0.00291 0.00291 3.10389 D289 1.00749 0.00000 0.00000 -0.00123 -0.00123 1.00627 D290 -1.08501 0.00000 0.00000 -0.00065 -0.00065 -1.08566 D291 -1.11448 -0.00001 0.00000 -0.01588 -0.01587 -1.13034 D292 3.07481 0.00001 0.00000 -0.01192 -0.01191 3.06289 D293 0.97258 0.00001 0.00000 -0.01358 -0.01356 0.95902 D294 3.13392 0.00000 0.00000 0.00528 0.00530 3.13921 D295 1.04001 0.00002 0.00000 0.00924 0.00925 1.04927 D296 -1.06221 0.00002 0.00000 0.00758 0.00760 -1.05461 D297 1.10966 -0.00002 0.00000 0.00878 0.00875 1.11841 D298 -0.98424 -0.00001 0.00000 0.01274 0.01271 -0.97153 D299 -3.08646 0.00000 0.00000 0.01108 0.01105 -3.07541 D300 -0.90564 0.00001 0.00000 0.00635 0.00632 -0.89932 D301 -3.00240 0.00001 0.00000 0.00828 0.00827 -2.99413 D302 1.20743 0.00001 0.00000 0.01422 0.01420 1.22163 D303 1.17509 -0.00001 0.00000 -0.00147 -0.00145 1.17363 D304 -0.92167 -0.00001 0.00000 0.00046 0.00049 -0.92117 D305 -2.99503 -0.00001 0.00000 0.00640 0.00643 -2.98860 D306 -3.07964 -0.00002 0.00000 -0.00595 -0.00596 -3.08561 D307 1.10679 -0.00002 0.00000 -0.00402 -0.00402 1.10277 D308 -0.96657 -0.00002 0.00000 0.00192 0.00192 -0.96465 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.484408 0.001800 NO RMS Displacement 0.102716 0.001200 NO Predicted change in Energy=-1.048663D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 14:35:25 2017, MaxMem= 2147483648 cpu: 18.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.03D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.880915 -0.423297 0.774572 2 33 0 -1.806281 -0.005741 0.589435 3 32 0 0.045939 -0.654761 -0.944822 4 6 0 3.586499 -1.358489 0.303911 5 6 0 3.633027 -2.538216 -0.478420 6 6 0 4.887143 -3.056196 -0.838475 7 1 0 4.932633 -3.937245 -1.475490 8 6 0 6.069285 -2.477917 -0.383242 9 1 0 7.031946 -2.894432 -0.676375 10 6 0 6.007660 -1.384947 0.478546 11 1 0 6.926926 -0.961788 0.877782 12 6 0 4.780068 -0.814468 0.844365 13 6 0 2.388726 -3.288787 -0.955291 14 1 0 1.510502 -2.882753 -0.441592 15 6 0 2.449654 -4.782761 -0.571417 16 1 0 3.256468 -5.299262 -1.106383 17 1 0 1.501896 -5.274947 -0.829798 18 1 0 2.624885 -4.900225 0.505590 19 6 0 2.147468 -3.125271 -2.468092 20 1 0 2.025743 -2.069638 -2.743814 21 1 0 1.237211 -3.665609 -2.762532 22 1 0 2.992854 -3.532564 -3.040557 23 6 0 4.782699 0.328108 1.860322 24 1 0 3.749720 0.636900 2.041148 25 6 0 5.534233 1.582412 1.372280 26 1 0 6.594789 1.362964 1.181855 27 1 0 5.487354 2.363017 2.143248 28 1 0 5.089150 1.983436 0.455344 29 6 0 5.349544 -0.156227 3.207777 30 1 0 4.794125 -1.028013 3.576128 31 1 0 5.284937 0.645755 3.957306 32 1 0 6.404364 -0.441277 3.100914 33 6 0 2.351724 1.423908 0.156000 34 6 0 2.975590 1.678445 -1.094066 35 6 0 3.312843 3.003330 -1.412789 36 1 0 3.800380 3.206631 -2.363931 37 6 0 3.036114 4.056129 -0.543117 38 1 0 3.322010 5.073541 -0.805157 39 6 0 2.384753 3.799201 0.659125 40 1 0 2.149880 4.621400 1.332596 41 6 0 2.027716 2.494311 1.024237 42 6 0 3.282900 0.607656 -2.136797 43 1 0 2.970996 -0.351783 -1.728107 44 6 0 4.788881 0.508091 -2.456101 45 1 0 5.155129 1.444374 -2.897129 46 1 0 4.964318 -0.299498 -3.177488 47 1 0 5.368253 0.290421 -1.555012 48 6 0 2.469255 0.827459 -3.424080 49 1 0 1.396521 0.790438 -3.207861 50 1 0 2.706382 0.034915 -4.147762 51 1 0 2.698285 1.795650 -3.892034 52 6 0 1.324731 2.296354 2.364488 53 1 0 1.061419 1.235940 2.472973 54 6 0 0.006159 3.091013 2.418885 55 1 0 0.194579 4.171073 2.352632 56 1 0 -0.516344 2.889082 3.364069 57 1 0 -0.654153 2.806178 1.592351 58 6 0 2.246374 2.659838 3.543485 59 1 0 3.162210 2.052606 3.530496 60 1 0 1.724546 2.489579 4.494361 61 1 0 2.541167 3.718130 3.502909 62 6 0 -2.987092 1.511992 -0.008385 63 6 0 -2.574714 2.536757 -0.893159 64 6 0 -3.527758 3.460352 -1.350519 65 1 0 -3.213124 4.227845 -2.055412 66 6 0 -4.849398 3.418360 -0.915806 67 1 0 -5.576416 4.137341 -1.290205 68 6 0 -5.221461 2.467686 0.030856 69 1 0 -6.238279 2.460743 0.418918 70 6 0 -4.307122 1.518866 0.511984 71 6 0 -1.144110 2.717921 -1.388584 72 1 0 -0.478051 2.051335 -0.826980 73 6 0 -0.626127 4.157480 -1.156693 74 1 0 -1.176638 4.872471 -1.784111 75 1 0 0.437891 4.211299 -1.415382 76 1 0 -0.737737 4.464734 -0.111094 77 6 0 -1.020366 2.359973 -2.880727 78 1 0 -1.220932 1.296351 -3.057178 79 1 0 -0.010760 2.586613 -3.241273 80 1 0 -1.735286 2.948447 -3.470898 81 6 0 -4.785218 0.590743 1.630043 82 1 0 -3.956696 -0.062469 1.919732 83 6 0 -3.015369 -1.525503 0.100609 84 6 0 -3.568572 -1.642842 -1.192827 85 6 0 -4.459449 -2.696647 -1.451919 86 1 0 -4.895076 -2.788609 -2.445957 87 6 0 -4.768781 -3.631760 -0.471931 88 1 0 -5.460064 -4.444185 -0.690125 89 6 0 -4.176658 -3.537493 0.788446 90 1 0 -4.412212 -4.289183 1.535645 91 6 0 -3.300649 -2.487629 1.100442 92 6 0 -3.202463 -0.738035 -2.360906 93 1 0 -2.481707 0.000370 -2.014451 94 6 0 -4.411270 0.042041 -2.906997 95 1 0 -5.190190 -0.641266 -3.272519 96 1 0 -4.094409 0.677758 -3.743639 97 1 0 -4.839933 0.681826 -2.126657 98 6 0 -2.506827 -1.554368 -3.467577 99 1 0 -1.622551 -2.076520 -3.072899 100 1 0 -2.186759 -0.889248 -4.281909 101 1 0 -3.188302 -2.308866 -3.884856 102 6 0 -2.601153 -2.429130 2.460862 103 1 0 -2.501231 -1.364282 2.718991 104 6 0 -1.173106 -3.001476 2.334798 105 1 0 -1.218909 -4.070015 2.078772 106 1 0 -0.634872 -2.890583 3.285454 107 1 0 -0.605157 -2.485430 1.547439 108 6 0 -3.341004 -3.103658 3.631261 109 1 0 -4.378916 -2.758000 3.711198 110 1 0 -2.823081 -2.867374 4.569398 111 1 0 -3.347729 -4.196751 3.527751 112 6 0 -5.951354 -0.315851 1.191650 113 1 0 -6.251943 -0.971541 2.019626 114 1 0 -5.665624 -0.943707 0.341089 115 1 0 -6.821611 0.290742 0.907017 116 6 0 -5.158511 1.403230 2.889535 117 1 0 -4.316493 2.024921 3.220938 118 1 0 -5.436034 0.724518 3.708182 119 1 0 -6.012302 2.064433 2.690850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763561 0.0417536 0.0369922 Leave Link 202 at Sat Oct 7 14:35:26 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11012.6961739513 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3367330412 Hartrees. Nuclear repulsion after empirical dispersion term = 11012.3594409101 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 14:35:26 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 1.00D-06 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8264415483 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1514 1525 1531 1543 1550 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 14:42:50 2017, MaxMem= 2147483648 cpu: 3549.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 14:42:50 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011210 0.000026 0.008042 Ang= 1.58 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25921988865 Leave Link 401 at Sat Oct 7 14:43:32 2017, MaxMem= 2147483648 cpu: 335.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19569525147 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19569525147 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-02 BMatP= 6.94D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.428 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 GapD= 0.428 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.37D-04 MaxDP=8.99D-03 OVMax= 2.18D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.37D-04 CP: 1.00D+00 E= -8421.22166035623 Delta-E= -0.025965104756 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22166035623 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 6.94D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.233D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.232D-01 0.977D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=1.25D-02 DE=-2.60D-02 OVMax= 3.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.02D-05 CP: 1.00D+00 9.33D-01 E= -8421.21902804780 Delta-E= 0.002632308424 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22166035623 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-03 BMatP= 1.46D-03 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.833D-03 0.730D+00 0.271D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.226D-03 0.790D+00 0.210D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=8.36D-03 DE= 2.63D-03 OVMax= 2.06D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.75D-06 CP: 1.00D+00 9.66D-01 4.43D-01 E= -8421.22197073469 Delta-E= -0.002942686882 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22197073469 IErMin= 4 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.160D-02 0.429D+00 0.617D-01 0.511D+00 Coeff-En: 0.000D+00 0.284D+00 0.000D+00 0.716D+00 Coeff: -0.160D-02 0.429D+00 0.616D-01 0.511D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=1.56D-03 DE=-2.94D-03 OVMax= 5.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.97D-06 CP: 1.00D+00 9.78D-01 3.11D-01 6.08D-01 E= -8421.22208835651 Delta-E= -0.000117621821 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22208835651 IErMin= 5 ErrMin= 7.51D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 4.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.252D+00 0.177D-01 0.399D+00 0.332D+00 Coeff: -0.106D-02 0.252D+00 0.177D-01 0.399D+00 0.332D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=1.59D-03 DE=-1.18D-04 OVMax= 8.00D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.80D-01 2.92D-01 7.86D-01 1.94D-01 E= -8421.22209961312 Delta-E= -0.000011256616 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22209961312 IErMin= 6 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-03 0.122D+00 0.101D-02 0.234D+00 0.307D+00 0.336D+00 Coeff: -0.555D-03 0.122D+00 0.101D-02 0.234D+00 0.307D+00 0.336D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=7.64D-04 DE=-1.13D-05 OVMax= 3.99D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22398644782 Delta-E= -0.001886834692 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22398644782 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=7.64D-04 DE=-1.89D-03 OVMax= 3.68D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -8421.22398897958 Delta-E= -0.000002531764 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22398897958 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D+00 0.613D+00 Coeff: 0.387D+00 0.613D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=2.39D-03 DE=-2.53D-06 OVMax= 1.17D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 7.88D-06 CP: 1.00D+00 9.85D-01 E= -8421.22395733409 Delta-E= 0.000031645490 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22398897958 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 2.69D-05 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.295D-01 0.663D+00 0.308D+00 Coeff-En: 0.000D+00 0.729D+00 0.271D+00 Coeff: 0.130D-01 0.700D+00 0.287D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.68D-03 DE= 3.16D-05 OVMax= 8.53D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.02D+00 3.40D-01 E= -8421.22399583281 Delta-E= -0.000038498718 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22399583281 IErMin= 4 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.500D+00 0.204D+00 0.299D+00 Coeff: -0.274D-02 0.500D+00 0.204D+00 0.299D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=1.40D-04 DE=-3.85D-05 OVMax= 4.38D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 1.02D+00 3.33D-01 6.22D-01 E= -8421.22399770479 Delta-E= -0.000001871977 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22399770479 IErMin= 5 ErrMin= 6.26D-06 ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 6.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.259D+00 0.102D+00 0.212D+00 0.433D+00 Coeff: -0.499D-02 0.259D+00 0.102D+00 0.212D+00 0.433D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=6.72D-05 DE=-1.87D-06 OVMax= 1.74D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.03D+00 3.24D-01 6.44D-01 7.63D-01 E= -8421.22399779533 Delta-E= -0.000000090549 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22399779533 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.907D-01 0.339D-01 0.977D-01 0.309D+00 0.471D+00 Coeff: -0.306D-02 0.907D-01 0.339D-01 0.977D-01 0.309D+00 0.471D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=3.08D-05 DE=-9.05D-08 OVMax= 8.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.03D+00 3.28D-01 6.44D-01 8.40D-01 CP: 8.42D-01 E= -8421.22399780912 Delta-E= -0.000000013781 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22399780912 IErMin= 7 ErrMin= 8.94D-07 ErrMax= 8.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.115D-01 0.241D-02 0.273D-01 0.124D+00 0.328D+00 Coeff-Com: 0.508D+00 Coeff: -0.114D-02 0.115D-01 0.241D-02 0.273D-01 0.124D+00 0.328D+00 Coeff: 0.508D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.76D-05 DE=-1.38D-08 OVMax= 2.62D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.03D+00 3.27D-01 6.59D-01 8.45D-01 CP: 9.11D-01 8.30D-01 E= -8421.22399781232 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22399781232 IErMin= 8 ErrMin= 6.20D-07 ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03-0.459D-02-0.352D-02 0.574D-02 0.418D-01 0.161D+00 Coeff-Com: 0.354D+00 0.446D+00 Coeff: -0.356D-03-0.459D-02-0.352D-02 0.574D-02 0.418D-01 0.161D+00 Coeff: 0.354D+00 0.446D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=7.51D-06 DE=-3.21D-09 OVMax= 8.94D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.03D+00 3.27D-01 6.64D-01 8.54D-01 CP: 9.28D-01 8.60D-01 8.64D-01 E= -8421.22399781261 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22399781261 IErMin= 9 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.638D-02-0.357D-02-0.218D-02 0.403D-03 0.381D-01 Coeff-Com: 0.137D+00 0.336D+00 0.501D+00 Coeff: 0.154D-04-0.638D-02-0.357D-02-0.218D-02 0.403D-03 0.381D-01 Coeff: 0.137D+00 0.336D+00 0.501D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=4.38D-06 DE=-2.91D-10 OVMax= 4.47D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 9.17D-09 CP: 1.00D+00 1.03D+00 3.27D-01 6.65D-01 8.61D-01 CP: 9.37D-01 8.85D-01 9.01D-01 7.94D-01 E= -8421.22399781221 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22399781261 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-11 BMatP= 4.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.367D-02-0.191D-02-0.281D-02-0.953D-02-0.112D-01 Coeff-Com: 0.113D-01 0.124D+00 0.341D+00 0.553D+00 Coeff: 0.109D-03-0.367D-02-0.191D-02-0.281D-02-0.953D-02-0.112D-01 Coeff: 0.113D-01 0.124D+00 0.341D+00 0.553D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.51D-06 DE= 4.00D-10 OVMax= 2.83D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.24D-09 CP: 1.00D+00 1.03D+00 3.27D-01 6.66D-01 8.61D-01 CP: 9.46D-01 8.91D-01 9.38D-01 9.54D-01 9.32D-01 E= -8421.22399781315 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22399781315 IErMin=11 ErrMin= 5.64D-08 ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 9.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-04-0.689D-03-0.353D-03-0.122D-02-0.710D-02-0.196D-01 Coeff-Com: -0.316D-01-0.276D-02 0.106D+00 0.397D+00 0.561D+00 Coeff: 0.665D-04-0.689D-03-0.353D-03-0.122D-02-0.710D-02-0.196D-01 Coeff: -0.316D-01-0.276D-02 0.106D+00 0.397D+00 0.561D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=6.55D-07 DE=-9.39D-10 OVMax= 1.16D-06 SCF Done: E(UB97D) = -8421.22399781 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403847059422D+03 PE=-4.203196624358D+04 EE= 1.419453574543D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 15:01:14 2017, MaxMem= 2147483648 cpu: 8470.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 15:01:16 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 15:01:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 15:03:13 2017, MaxMem= 2147483648 cpu: 933.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.06410937D-01 7.92274302D-02-1.08777633D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000538683 0.001893735 -0.001731017 2 33 -0.000139991 -0.004260495 -0.000502791 3 32 -0.001287762 0.000215877 0.000775822 4 6 0.000032273 0.002872323 0.002053426 5 6 0.000410031 0.000557007 -0.001288865 6 6 0.000983397 0.000174170 0.000203251 7 1 0.000161302 0.000229905 -0.000035154 8 6 0.000051618 -0.000605294 0.000560871 9 1 0.000100599 -0.000124436 0.000147581 10 6 0.000249109 -0.000682383 0.000437464 11 1 -0.000239586 -0.000654444 0.000607193 12 6 0.001719258 -0.000761296 -0.000759015 13 6 -0.001354659 0.000860453 0.000751829 14 1 0.000044899 -0.000328161 0.000730780 15 6 0.000346793 -0.000408831 0.000037054 16 1 -0.000248694 0.000409950 -0.000287984 17 1 -0.000073643 -0.000347613 -0.000042443 18 1 0.000084513 0.000132635 0.000019047 19 6 -0.000786059 -0.000479076 -0.000175231 20 1 -0.000083660 0.000199356 0.000193536 21 1 0.000022227 -0.000420943 -0.000190860 22 1 -0.000095280 -0.000116793 0.000281202 23 6 -0.003557599 -0.001552174 -0.000980013 24 1 -0.000993993 0.001051222 0.001000275 25 6 -0.000290143 -0.000002782 -0.000644914 26 1 0.000336694 0.001016765 -0.000013465 27 1 0.000040604 -0.000013875 0.000225025 28 1 -0.000256632 0.000764166 0.000281665 29 6 -0.000219458 0.000174953 0.000665697 30 1 0.000000745 0.000194633 0.000154452 31 1 -0.000128308 0.000209998 -0.000413410 32 1 -0.000289782 0.000120048 0.000452644 33 6 -0.000178250 -0.000055169 -0.002424295 34 6 0.000524149 -0.002460810 -0.000271802 35 6 0.000527905 0.001243596 0.000095184 36 1 -0.000247060 0.000018828 -0.000510951 37 6 -0.000599577 -0.000498153 0.000078930 38 1 0.000364732 -0.000104124 -0.000223155 39 6 -0.000641268 0.000030338 0.000531328 40 1 0.000080858 0.000030672 0.000071439 41 6 -0.001415730 0.000531144 -0.000130196 42 6 -0.000064635 -0.000811230 0.000628142 43 1 -0.000206586 -0.000054418 -0.002055414 44 6 0.001659488 0.000015756 0.000978259 45 1 -0.000173759 -0.000557601 -0.000093344 46 1 0.000208882 0.000534867 -0.000541361 47 1 -0.000288851 -0.000316541 0.000775690 48 6 -0.000418998 -0.000168716 -0.001312704 49 1 0.001574794 -0.000345237 -0.000106966 50 1 0.000336715 -0.000092377 -0.000230919 51 1 -0.000302961 0.000280827 0.000819919 52 6 0.001549014 -0.001768108 -0.000640570 53 1 -0.000261194 -0.000458341 0.000049154 54 6 0.000151935 0.000654151 0.001018101 55 1 0.000258364 0.000111090 0.000175038 56 1 0.000163493 -0.000363594 -0.000001598 57 1 0.000615377 -0.000007852 -0.000334864 58 6 -0.001234251 -0.000307429 0.000354181 59 1 0.001339478 -0.000637646 0.000653132 60 1 -0.000342021 0.000313756 0.000643764 61 1 0.000404132 0.000402954 -0.000637297 62 6 -0.001045133 0.001170968 -0.000145085 63 6 -0.000591208 -0.000844433 -0.000071794 64 6 -0.000081701 0.000213481 0.000193453 65 1 0.000646376 0.000285537 0.000092242 66 6 -0.000655651 0.000101771 -0.000161812 67 1 -0.000001926 -0.000031786 -0.000006332 68 6 -0.000183908 0.000867038 0.000656506 69 1 0.000255903 0.000189972 0.000175564 70 6 0.001696629 0.000316733 0.000820593 71 6 -0.002052893 -0.001708108 0.000453403 72 1 0.000679391 -0.000233308 -0.000023090 73 6 0.001173255 0.000983290 -0.000801013 74 1 -0.000841682 -0.000367352 0.000211550 75 1 0.000399424 0.000533623 -0.000444773 76 1 0.000423801 0.000895074 0.000540674 77 6 0.000311081 0.000150050 -0.000584068 78 1 -0.000183556 -0.000216954 -0.000120297 79 1 -0.001104075 0.000397447 -0.000201932 80 1 0.000420730 0.000049006 -0.000129217 81 6 0.000659388 0.000414408 0.000268125 82 1 0.001443195 -0.000786352 0.000694467 83 6 -0.001077498 -0.000234114 -0.000714875 84 6 -0.000024346 0.000352389 -0.000981174 85 6 -0.000430628 -0.000075357 0.000119226 86 1 0.000169702 -0.000229664 0.000435101 87 6 0.000147805 0.000696520 0.000548319 88 1 0.000066985 0.000235361 0.000179079 89 6 -0.000143292 -0.001595340 0.001181960 90 1 -0.000634165 0.000410388 0.002074958 91 6 -0.000973242 0.003643574 0.000739636 92 6 0.000995256 0.001127758 -0.000501011 93 1 0.000428651 -0.001326782 0.000488176 94 6 -0.000054549 0.000068915 0.000714194 95 1 -0.000056777 0.000166161 0.000141514 96 1 0.000268070 -0.000535455 -0.000261181 97 1 0.000034533 0.000200849 -0.000468789 98 6 0.000145695 0.000196346 -0.001072788 99 1 0.000587347 -0.000540024 -0.000055169 100 1 -0.000151956 0.000188196 -0.000061962 101 1 -0.000445678 -0.000578098 -0.000284348 102 6 0.001506918 0.000358716 -0.000464664 103 1 -0.000708494 0.000440328 0.001287919 104 6 -0.000232123 0.000484571 -0.000703300 105 1 0.000043902 -0.000388443 0.000087781 106 1 -0.000788590 -0.000093197 0.000060145 107 1 -0.000209985 0.000799897 0.000763606 108 6 0.000509781 0.000003478 -0.002527111 109 1 0.000666812 -0.000298697 -0.000412785 110 1 -0.000154183 -0.000083063 0.000123065 111 1 0.000372542 0.000537043 -0.000789260 112 6 -0.000103332 -0.000889570 -0.000247176 113 1 -0.000153080 -0.000046236 0.000221633 114 1 0.000333474 -0.000615909 0.000360735 115 1 0.000321710 -0.000096547 -0.000212249 116 6 -0.000028266 -0.000213781 -0.000377457 117 1 -0.000149358 -0.000048636 -0.000266253 118 1 -0.000001409 0.000190186 -0.000341916 119 1 0.000092652 -0.000071101 -0.000071219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260495 RMS 0.000768924 Leave Link 716 at Sat Oct 7 15:03:13 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009921781 RMS 0.001507534 Search for a local minimum. Step number 49 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15075D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 ITU= 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 ITU= 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97827. Iteration 1 RMS(Cart)= 0.09951972 RMS(Int)= 0.00103382 Iteration 2 RMS(Cart)= 0.00280880 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ITry= 1 IFail=0 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77208 -0.00004 0.00506 0.00000 0.00506 4.77715 R2 3.78187 0.00314 0.00269 0.00000 0.00269 3.78456 R3 3.78722 0.00518 0.00896 0.00000 0.00896 3.79618 R4 4.70761 0.00072 0.01378 0.00000 0.01378 4.72140 R5 3.80545 0.00077 -0.00860 0.00000 -0.00860 3.79685 R6 3.78442 0.00334 0.01430 0.00000 0.01430 3.79872 R7 2.67646 0.00059 0.00228 0.00000 0.00228 2.67873 R8 2.68092 0.00416 0.00158 0.00000 0.00158 2.68249 R9 2.65286 -0.00113 -0.00214 0.00000 -0.00214 2.65072 R10 2.89014 -0.00226 -0.00626 0.00000 -0.00626 2.88388 R11 2.05633 0.00017 0.00034 0.00000 0.00034 2.05668 R12 2.63148 -0.00036 0.00083 0.00000 0.00083 2.63231 R13 2.05809 -0.00017 -0.00033 0.00000 -0.00033 2.05776 R14 2.63280 -0.00132 -0.00245 0.00000 -0.00245 2.63036 R15 2.05581 0.00074 0.00153 0.00000 0.00153 2.05734 R16 2.64983 -0.00111 -0.00036 0.00000 -0.00036 2.64947 R17 2.88928 -0.00135 -0.00149 0.00000 -0.00149 2.88778 R18 2.07011 0.00049 0.00136 0.00000 0.00136 2.07147 R19 2.91718 -0.00028 -0.00317 0.00000 -0.00317 2.91402 R20 2.91135 -0.00022 0.00191 0.00000 0.00191 2.91326 R21 2.07346 0.00047 0.00152 0.00000 0.00152 2.07498 R22 2.07634 -0.00025 -0.00082 0.00000 -0.00082 2.07552 R23 2.07392 0.00002 -0.00003 0.00000 -0.00003 2.07389 R24 2.07457 -0.00025 -0.00158 0.00000 -0.00158 2.07299 R25 2.07632 -0.00020 -0.00039 0.00000 -0.00039 2.07593 R26 2.07722 -0.00011 -0.00066 0.00000 -0.00066 2.07656 R27 2.06586 -0.00083 0.00127 0.00000 0.00127 2.06713 R28 2.91304 -0.00151 -0.00454 0.00000 -0.00454 2.90850 R29 2.91014 0.00123 0.00495 0.00000 0.00495 2.91509 R30 2.07801 -0.00032 -0.00148 0.00000 -0.00148 2.07653 R31 2.07520 0.00018 0.00029 0.00000 0.00029 2.07549 R32 2.06982 -0.00061 -0.00123 0.00000 -0.00123 2.06859 R33 2.07370 0.00022 0.00061 0.00000 0.00061 2.07430 R34 2.07796 -0.00046 -0.00138 0.00000 -0.00138 2.07658 R35 2.07467 0.00022 0.00041 0.00000 0.00041 2.07509 R36 2.68359 0.00254 -0.00159 0.00000 -0.00159 2.68200 R37 2.67553 0.00337 0.00513 0.00000 0.00513 2.68066 R38 2.65279 -0.00082 -0.00282 0.00000 -0.00282 2.64997 R39 2.88350 -0.00075 -0.00114 0.00000 -0.00114 2.88236 R40 2.05598 0.00053 0.00152 0.00000 0.00152 2.05750 R41 2.63296 -0.00078 -0.00006 0.00000 -0.00006 2.63290 R42 2.05757 0.00012 0.00015 0.00000 0.00015 2.05772 R43 2.62914 -0.00076 0.00127 0.00000 0.00127 2.63042 R44 2.05689 0.00005 0.00004 0.00000 0.00004 2.05693 R45 2.64799 0.00007 0.00079 0.00000 0.00079 2.64878 R46 2.88432 0.00160 0.00542 0.00000 0.00542 2.88974 R47 2.05697 -0.00075 0.00225 0.00000 0.00225 2.05922 R48 2.91523 -0.00159 -0.00489 0.00000 -0.00489 2.91034 R49 2.90762 0.00139 0.00483 0.00000 0.00483 2.91244 R50 2.07463 0.00057 0.00177 0.00000 0.00177 2.07640 R51 2.07300 0.00068 0.00236 0.00000 0.00236 2.07536 R52 2.06579 0.00074 0.00249 0.00000 0.00249 2.06828 R53 2.06912 0.00138 0.00357 0.00000 0.00357 2.07269 R54 2.07704 0.00000 -0.00027 0.00000 -0.00027 2.07677 R55 2.07769 -0.00056 -0.00206 0.00000 -0.00206 2.07563 R56 2.07490 -0.00047 0.00018 0.00000 0.00018 2.07508 R57 2.91108 0.00107 0.00169 0.00000 0.00169 2.91278 R58 2.91017 0.00073 0.00337 0.00000 0.00337 2.91353 R59 2.07562 -0.00011 -0.00010 0.00000 -0.00010 2.07552 R60 2.07626 -0.00005 -0.00073 0.00000 -0.00073 2.07552 R61 2.07035 0.00061 0.00067 0.00000 0.00067 2.07102 R62 2.07668 -0.00153 -0.00348 0.00000 -0.00348 2.07321 R63 2.07479 0.00052 0.00156 0.00000 0.00156 2.07636 R64 2.07744 -0.00045 -0.00135 0.00000 -0.00135 2.07609 R65 2.67449 0.00097 0.00343 0.00000 0.00343 2.67792 R66 2.68135 0.00453 0.00428 0.00000 0.00428 2.68564 R67 2.65269 -0.00034 -0.00088 0.00000 -0.00088 2.65181 R68 2.88138 0.00095 0.00270 0.00000 0.00270 2.88408 R69 2.05704 -0.00035 -0.00054 0.00000 -0.00054 2.05649 R70 2.63037 -0.00090 -0.00075 0.00000 -0.00075 2.62962 R71 2.05769 0.00002 0.00013 0.00000 0.00013 2.05782 R72 2.63098 -0.00033 -0.00033 0.00000 -0.00033 2.63066 R73 2.05673 0.00034 0.00050 0.00000 0.00050 2.05723 R74 2.65085 -0.00083 -0.00161 0.00000 -0.00161 2.64924 R75 2.89075 -0.00114 -0.00134 0.00000 -0.00134 2.88942 R76 2.07300 -0.00063 -0.00240 0.00000 -0.00240 2.07060 R77 2.92414 -0.00226 -0.00940 0.00000 -0.00940 2.91474 R78 2.90915 0.00112 0.00265 0.00000 0.00265 2.91180 R79 2.07692 -0.00044 -0.00127 0.00000 -0.00127 2.07565 R80 2.07177 -0.00037 -0.00016 0.00000 -0.00016 2.07161 R81 2.07021 0.00038 0.00086 0.00000 0.00086 2.07107 R82 2.07238 -0.00019 0.00001 0.00000 0.00001 2.07239 R83 2.07066 0.00085 0.00213 0.00000 0.00213 2.07279 R84 2.07501 0.00036 0.00095 0.00000 0.00095 2.07597 R85 2.06755 -0.00149 -0.00099 0.00000 -0.00099 2.06656 R86 2.91164 -0.00093 -0.00299 0.00000 -0.00299 2.90865 R87 2.91888 -0.00087 -0.00151 0.00000 -0.00151 2.91737 R88 2.66765 0.00271 0.00494 0.00000 0.00494 2.67259 R89 2.67697 0.00451 0.00548 0.00000 0.00548 2.68245 R90 2.65323 0.00085 0.00034 0.00000 0.00034 2.65357 R91 2.87656 0.00158 0.00386 0.00000 0.00386 2.88042 R92 2.05827 -0.00034 -0.00072 0.00000 -0.00072 2.05755 R93 2.62563 0.00075 0.00188 0.00000 0.00188 2.62752 R94 2.05756 0.00019 0.00046 0.00000 0.00046 2.05802 R95 2.63754 -0.00106 -0.00159 0.00000 -0.00159 2.63595 R96 2.05175 0.00163 0.00259 0.00000 0.00259 2.05434 R97 2.65030 -0.00277 -0.00326 0.00000 -0.00326 2.64704 R98 2.89286 -0.00288 -0.00669 0.00000 -0.00669 2.88617 R99 2.05691 0.00095 0.00271 0.00000 0.00271 2.05962 R100 2.90794 0.00017 0.00126 0.00000 0.00126 2.90919 R101 2.91228 0.00079 0.00138 0.00000 0.00138 2.91366 R102 2.07632 0.00004 -0.00037 0.00000 -0.00037 2.07595 R103 2.07398 0.00052 0.00161 0.00000 0.00161 2.07558 R104 2.07182 -0.00044 -0.00174 0.00000 -0.00174 2.07008 R105 2.07901 -0.00072 -0.00176 0.00000 -0.00176 2.07725 R106 2.07695 -0.00006 -0.00036 0.00000 -0.00036 2.07660 R107 2.07680 -0.00056 -0.00155 0.00000 -0.00155 2.07526 R108 2.07914 -0.00009 -0.00024 0.00000 -0.00024 2.07890 R109 2.91704 0.00126 0.00239 0.00000 0.00239 2.91943 R110 2.91055 -0.00214 -0.00429 0.00000 -0.00429 2.90625 R111 2.07820 -0.00040 -0.00120 0.00000 -0.00120 2.07701 R112 2.07504 0.00047 0.00153 0.00000 0.00153 2.07656 R113 2.07767 -0.00094 -0.00233 0.00000 -0.00233 2.07534 R114 2.07279 0.00064 0.00179 0.00000 0.00179 2.07458 R115 2.07369 0.00020 0.00074 0.00000 0.00074 2.07443 R116 2.07493 0.00058 0.00090 0.00000 0.00090 2.07583 R117 2.07511 0.00011 0.00052 0.00000 0.00052 2.07563 R118 2.06949 -0.00069 -0.00052 0.00000 -0.00052 2.06896 R119 2.07554 0.00037 0.00063 0.00000 0.00063 2.07616 R120 2.07468 0.00005 0.00007 0.00000 0.00007 2.07474 R121 2.07685 -0.00011 -0.00026 0.00000 -0.00026 2.07659 R122 2.07493 0.00012 0.00014 0.00000 0.00014 2.07507 A1 2.00019 0.00079 0.01807 0.00000 0.01807 2.01826 A2 1.61585 -0.00315 -0.00270 0.00000 -0.00270 1.61315 A3 1.72937 0.00992 0.02537 0.00000 0.02537 1.75474 A4 2.03700 -0.00251 0.00991 0.00000 0.00991 2.04690 A5 1.67182 -0.00016 -0.00380 0.00000 -0.00380 1.66803 A6 1.71679 0.00230 0.00531 0.00000 0.00531 1.72209 A7 1.66800 0.00105 -0.01479 0.00000 -0.01479 1.65322 A8 2.14974 -0.00449 -0.00391 0.00000 -0.00391 2.14583 A9 2.03558 0.00735 0.00789 0.00000 0.00789 2.04347 A10 2.09694 -0.00287 -0.00381 0.00000 -0.00381 2.09313 A11 2.06958 0.00167 0.00252 0.00000 0.00252 2.07210 A12 2.15830 -0.00048 0.00061 0.00000 0.00061 2.15891 A13 2.05530 -0.00119 -0.00313 0.00000 -0.00313 2.05217 A14 2.07857 -0.00026 -0.00218 0.00000 -0.00218 2.07640 A15 2.11919 0.00010 0.00089 0.00000 0.00089 2.12007 A16 2.08532 0.00016 0.00133 0.00000 0.00133 2.08665 A17 2.09852 0.00022 0.00105 0.00000 0.00105 2.09956 A18 2.08340 -0.00017 -0.00122 0.00000 -0.00122 2.08218 A19 2.10088 -0.00006 0.00016 0.00000 0.00016 2.10104 A20 2.08837 0.00017 0.00319 0.00000 0.00319 2.09156 A21 2.11678 0.00081 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0.00393 1.10670 D308 -0.96465 -0.00038 -0.00188 0.00000 -0.00188 -0.96653 Item Value Threshold Converged? Maximum Force 0.009922 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.473828 0.001800 NO RMS Displacement 0.100479 0.001200 NO Predicted change in Energy=-3.430121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 15:03:18 2017, MaxMem= 2147483648 cpu: 37.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.94D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891733 -0.437962 0.733350 2 33 0 -1.777931 -0.017743 0.560766 3 32 0 0.066417 -0.646061 -1.003165 4 6 0 3.624099 -1.335455 0.281423 5 6 0 3.703468 -2.491225 -0.535445 6 6 0 4.969249 -2.995238 -0.869114 7 1 0 5.035609 -3.862587 -1.523178 8 6 0 6.135702 -2.419719 -0.370619 9 1 0 7.108675 -2.824156 -0.645399 10 6 0 6.042929 -1.346250 0.510579 11 1 0 6.946747 -0.922364 0.944972 12 6 0 4.802077 -0.795672 0.861098 13 6 0 2.483375 -3.226640 -1.082688 14 1 0 1.588114 -2.850157 -0.574389 15 6 0 2.531803 -4.739301 -0.787106 16 1 0 3.352061 -5.230481 -1.327102 17 1 0 1.590618 -5.206547 -1.106714 18 1 0 2.668989 -4.924265 0.285917 19 6 0 2.303425 -2.973926 -2.592781 20 1 0 2.193073 -1.904373 -2.810133 21 1 0 1.408480 -3.492479 -2.962857 22 1 0 3.176261 -3.346172 -3.146945 23 6 0 4.805206 0.319969 1.905404 24 1 0 3.772150 0.623258 2.098749 25 6 0 5.563760 1.572086 1.430357 26 1 0 6.619535 1.335803 1.238029 27 1 0 5.524188 2.350775 2.203887 28 1 0 5.122360 1.973613 0.512642 29 6 0 5.368209 -0.193819 3.246545 30 1 0 4.804879 -1.067899 3.598013 31 1 0 5.304245 0.596255 4.007613 32 1 0 6.422265 -0.484289 3.144604 33 6 0 2.306002 1.452599 0.195157 34 6 0 2.945611 1.787596 -1.026707 35 6 0 3.259230 3.131674 -1.274814 36 1 0 3.760353 3.389571 -2.206376 37 6 0 2.946023 4.134369 -0.359555 38 1 0 3.211701 5.169908 -0.566379 39 6 0 2.262984 3.803927 0.807412 40 1 0 1.981117 4.587944 1.507885 41 6 0 1.915243 2.476949 1.095318 42 6 0 3.292036 0.778069 -2.116353 43 1 0 2.978020 -0.211068 -1.784048 44 6 0 4.807357 0.707243 -2.382162 45 1 0 5.185548 1.671760 -2.748227 46 1 0 5.016593 -0.054125 -3.145480 47 1 0 5.351453 0.439254 -1.471097 48 6 0 2.520447 1.074924 -3.417054 49 1 0 1.438741 1.026065 -3.242290 50 1 0 2.782725 0.333556 -4.184738 51 1 0 2.766369 2.071987 -3.806697 52 6 0 1.124583 2.215219 2.377800 53 1 0 0.840553 1.154815 2.403568 54 6 0 -0.186583 3.024746 2.414458 55 1 0 0.014991 4.104178 2.436823 56 1 0 -0.760065 2.767196 3.315066 57 1 0 -0.808879 2.811063 1.538010 58 6 0 1.978717 2.493156 3.630908 59 1 0 2.883892 1.873322 3.639779 60 1 0 1.402077 2.278748 4.541287 61 1 0 2.287343 3.547116 3.660569 62 6 0 -2.992999 1.479918 -0.002729 63 6 0 -2.608270 2.508143 -0.898775 64 6 0 -3.579835 3.423144 -1.332386 65 1 0 -3.293287 4.192147 -2.047097 66 6 0 -4.889150 3.372649 -0.863867 67 1 0 -5.629397 4.087225 -1.220555 68 6 0 -5.232744 2.420587 0.091862 69 1 0 -6.240564 2.406909 0.503258 70 6 0 -4.302418 1.477050 0.549683 71 6 0 -1.190378 2.699884 -1.429883 72 1 0 -0.510528 2.035155 -0.885343 73 6 0 -0.678131 4.135274 -1.192614 74 1 0 -1.234164 4.862159 -1.799996 75 1 0 0.381874 4.193139 -1.466125 76 1 0 -0.777563 4.419535 -0.138840 77 6 0 -1.097745 2.346388 -2.926781 78 1 0 -1.300474 1.282907 -3.101648 79 1 0 -0.093046 2.571040 -3.305254 80 1 0 -1.825352 2.935112 -3.501945 81 6 0 -4.759812 0.548217 1.674824 82 1 0 -3.932383 -0.110237 1.953585 83 6 0 -2.968913 -1.567375 0.090569 84 6 0 -3.570179 -1.682943 -1.184302 85 6 0 -4.441133 -2.758261 -1.422902 86 1 0 -4.915323 -2.844260 -2.399248 87 6 0 -4.699257 -3.711070 -0.443720 88 1 0 -5.381890 -4.535245 -0.645709 89 6 0 -4.069775 -3.612122 0.797109 90 1 0 -4.264688 -4.369976 1.551745 91 6 0 -3.201114 -2.551989 1.086348 92 6 0 -3.295265 -0.737591 -2.347950 93 1 0 -2.605834 0.035904 -2.009900 94 6 0 -4.566837 -0.016770 -2.831186 95 1 0 -5.317959 -0.737866 -3.181384 96 1 0 -4.322194 0.654629 -3.665303 97 1 0 -5.002830 0.580600 -2.023071 98 6 0 -2.598107 -1.483566 -3.503271 99 1 0 -1.670679 -1.958986 -3.153754 100 1 0 -2.348224 -0.779284 -4.308937 101 1 0 -3.247626 -2.265507 -3.918832 102 6 0 -2.479363 -2.511050 2.431723 103 1 0 -2.359993 -1.454700 2.714761 104 6 0 -1.061217 -3.104083 2.277212 105 1 0 -1.127715 -4.165828 2.000978 106 1 0 -0.502039 -3.020610 3.219480 107 1 0 -0.498567 -2.581526 1.492068 108 6 0 -3.229312 -3.197264 3.585801 109 1 0 -4.260462 -2.829343 3.666907 110 1 0 -2.709514 -2.995376 4.531363 111 1 0 -3.261998 -4.287351 3.454271 112 6 0 -5.937298 -0.348494 1.252278 113 1 0 -6.227690 -1.005408 2.083283 114 1 0 -5.665709 -0.973589 0.395430 115 1 0 -6.809579 0.261774 0.980709 116 6 0 -5.106967 1.364013 2.938665 117 1 0 -4.254340 1.980119 3.253053 118 1 0 -5.374143 0.685489 3.760718 119 1 0 -5.960140 2.030405 2.754816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760808 0.0416373 0.0369742 Leave Link 202 at Sat Oct 7 15:03:19 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10997.0036090117 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3342115248 Hartrees. Nuclear repulsion after empirical dispersion term = 10996.6693974869 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 15:03:19 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.87D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8402491494 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1517 1528 1533 1535 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 15:10:44 2017, MaxMem= 2147483648 cpu: 3549.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 15:10:45 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 0.000000 0.000176 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.010958 -0.000026 -0.007866 Ang= -1.55 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.17D-02 Max alpha theta= 1.910 degrees. Max beta theta= 1.923 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 15:11:11 2017, MaxMem= 2147483648 cpu: 214.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22416952216 DIIS: error= 3.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22416952216 IErMin= 1 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.838 Goal= None Shift= 0.000 Gap= 393.858 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.50D-03 OVMax= 1.78D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -8421.22417917853 Delta-E= -0.000009656367 Rises=F Damp=F DIIS: error= 9.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22417917853 IErMin= 2 ErrMin= 9.44D-06 ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 4.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-01 0.949D+00 Coeff: 0.507D-01 0.949D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=7.91D-04 DE=-9.66D-06 OVMax= 7.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22603439808 Delta-E= -0.001855219551 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22603439808 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 4.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=7.91D-04 DE=-1.86D-03 OVMax= 2.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 1.00D+00 E= -8421.22602831730 Delta-E= 0.000006080776 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22603439808 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 4.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D+00 0.474D+00 Coeff: 0.526D+00 0.474D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=1.95D-03 DE= 6.08D-06 OVMax= 3.28D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.54D-06 CP: 1.00D+00 9.77D-01 E= -8421.22602913711 Delta-E= -0.000000819804 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22603439808 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-05 BMatP= 4.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01 0.489D+00 0.492D+00 Coeff: 0.196D-01 0.489D+00 0.492D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=8.17D-04 DE=-8.20D-07 OVMax= 3.81D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.01D+00 5.16D-01 E= -8421.22604405407 Delta-E= -0.000014916965 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22604405407 IErMin= 4 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 4.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.371D+00 0.388D+00 0.244D+00 Coeff: -0.355D-02 0.371D+00 0.388D+00 0.244D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=4.83D-04 DE=-1.49D-05 OVMax= 2.59D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.95D-07 CP: 1.00D+00 1.02D+00 5.67D-01 2.39D-01 E= -8421.22604601561 Delta-E= -0.000001961544 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22604601561 IErMin= 5 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.239D+00 0.251D+00 0.206D+00 0.310D+00 Coeff: -0.576D-02 0.239D+00 0.251D+00 0.206D+00 0.310D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.32D-04 DE=-1.96D-06 OVMax= 6.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.02D+00 5.44D-01 4.04D-01 7.40D-01 E= -8421.22604621746 Delta-E= -0.000000201846 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22604621746 IErMin= 6 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.563D-01 0.569D-01 0.772D-01 0.226D+00 0.586D+00 Coeff: -0.289D-02 0.563D-01 0.569D-01 0.772D-01 0.226D+00 0.586D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.12D-05 DE=-2.02D-07 OVMax= 1.35D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.02D+00 5.49D-01 3.84D-01 8.22D-01 CP: 8.87D-01 E= -8421.22604622781 Delta-E= -0.000000010354 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22604622781 IErMin= 7 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 4.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.886D-02 0.751D-02 0.300D-01 0.123D+00 0.443D+00 Coeff-Com: 0.389D+00 Coeff: -0.128D-02 0.886D-02 0.751D-02 0.300D-01 0.123D+00 0.443D+00 Coeff: 0.389D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.58D-08 MaxDP=1.32D-05 DE=-1.04D-08 OVMax= 4.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 1.02D+00 5.48D-01 3.99D-01 8.25D-01 CP: 9.30D-01 8.19D-01 E= -8421.22604623125 Delta-E= -0.000000003434 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22604623125 IErMin= 8 ErrMin= 4.89D-07 ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03-0.418D-02-0.528D-02 0.766D-02 0.464D-01 0.213D+00 Coeff-Com: 0.274D+00 0.469D+00 Coeff: -0.383D-03-0.418D-02-0.528D-02 0.766D-02 0.464D-01 0.213D+00 Coeff: 0.274D+00 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=5.88D-06 DE=-3.43D-09 OVMax= 8.47D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.02D+00 5.48D-01 3.99D-01 8.36D-01 CP: 9.35D-01 8.55D-01 8.46D-01 E= -8421.22604623217 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22604623217 IErMin= 9 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-06-0.488D-02-0.537D-02-0.127D-02 0.322D-02 0.489D-01 Coeff-Com: 0.107D+00 0.359D+00 0.493D+00 Coeff: -0.199D-06-0.488D-02-0.537D-02-0.127D-02 0.322D-02 0.489D-01 Coeff: 0.107D+00 0.359D+00 0.493D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.02D-06 DE=-9.17D-10 OVMax= 3.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.14D-09 CP: 1.00D+00 1.02D+00 5.49D-01 4.00D-01 8.42D-01 CP: 9.47D-01 8.69D-01 8.78D-01 7.66D-01 E= -8421.22604623238 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22604623238 IErMin=10 ErrMin= 6.59D-08 ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-04-0.261D-02-0.280D-02-0.207D-02-0.670D-02-0.315D-02 Coeff-Com: 0.226D-01 0.157D+00 0.323D+00 0.515D+00 Coeff: 0.699D-04-0.261D-02-0.280D-02-0.207D-02-0.670D-02-0.315D-02 Coeff: 0.226D-01 0.157D+00 0.323D+00 0.515D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=1.22D-06 DE=-2.11D-10 OVMax= 1.45D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.22D-09 CP: 1.00D+00 1.02D+00 5.49D-01 4.01D-01 8.43D-01 CP: 9.53D-01 8.78D-01 8.97D-01 8.22D-01 9.48D-01 E= -8421.22604623164 Delta-E= 0.000000000735 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22604623238 IErMin=11 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-04-0.719D-03-0.756D-03-0.941D-03-0.537D-02-0.112D-01 Coeff-Com: -0.662D-02 0.311D-01 0.115D+00 0.333D+00 0.547D+00 Coeff: 0.447D-04-0.719D-03-0.756D-03-0.941D-03-0.537D-02-0.112D-01 Coeff: -0.662D-02 0.311D-01 0.115D+00 0.333D+00 0.547D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.88D-09 MaxDP=4.11D-07 DE= 7.35D-10 OVMax= 7.61D-07 SCF Done: E(UB97D) = -8421.22604623 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403785478367D+03 PE=-4.200050622476D+04 EE= 1.417882530268D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 15:25:55 2017, MaxMem= 2147483648 cpu: 7053.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 15:25:58 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 15:25:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 15:27:54 2017, MaxMem= 2147483648 cpu: 930.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.89185059D-02 1.20174425D-01-3.61097514D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000049068 0.000054157 -0.000002382 2 33 -0.000051209 -0.000097623 -0.000021281 3 32 -0.000013139 0.000009859 -0.000033867 4 6 -0.000001332 0.000057897 0.000036742 5 6 -0.000048313 0.000027637 0.000038468 6 6 0.000009543 -0.000018236 -0.000029803 7 1 -0.000007906 -0.000013239 -0.000008040 8 6 -0.000000605 -0.000003241 0.000022810 9 1 0.000001123 -0.000004182 -0.000003877 10 6 -0.000014819 0.000014175 0.000005171 11 1 0.000000056 0.000009069 -0.000007107 12 6 -0.000021049 -0.000009775 0.000014105 13 6 0.000000538 -0.000013131 -0.000026088 14 1 0.000014165 0.000011295 0.000000473 15 6 0.000003740 0.000020852 0.000014767 16 1 0.000006848 0.000000978 0.000008757 17 1 -0.000004782 0.000003181 0.000000241 18 1 -0.000004764 -0.000002999 0.000001329 19 6 -0.000006167 0.000017252 0.000005512 20 1 -0.000021886 -0.000023162 -0.000002819 21 1 0.000004388 -0.000002474 0.000009835 22 1 -0.000001348 0.000004578 -0.000002151 23 6 -0.000023489 0.000029494 0.000005509 24 1 0.000005314 -0.000029347 0.000032568 25 6 0.000011916 -0.000010820 0.000028817 26 1 0.000004245 -0.000004944 0.000004634 27 1 0.000012307 -0.000003774 0.000003969 28 1 -0.000016668 -0.000014472 0.000014416 29 6 0.000016271 -0.000007135 -0.000020787 30 1 -0.000000954 -0.000002713 -0.000000064 31 1 -0.000005915 -0.000002449 0.000001351 32 1 -0.000007168 -0.000002591 -0.000009825 33 6 0.000109874 0.000026194 -0.000098039 34 6 0.000049282 -0.000014142 -0.000002457 35 6 -0.000004718 0.000002913 -0.000007454 36 1 0.000005669 0.000015680 -0.000016488 37 6 0.000005438 -0.000024637 0.000006453 38 1 0.000003128 -0.000000034 -0.000002857 39 6 -0.000014984 0.000043786 0.000031268 40 1 0.000034883 0.000045959 0.000078641 41 6 -0.000067378 0.000011422 -0.000023678 42 6 -0.000029249 -0.000002791 -0.000024963 43 1 0.000020649 -0.000029824 -0.000009426 44 6 0.000006439 -0.000002101 -0.000000614 45 1 0.000014808 -0.000008665 -0.000000726 46 1 0.000000486 0.000003020 0.000000177 47 1 0.000017946 0.000003446 -0.000016086 48 6 0.000025761 -0.000006484 0.000007678 49 1 -0.000032009 0.000010447 -0.000022584 50 1 -0.000005613 -0.000005559 -0.000005572 51 1 -0.000013594 -0.000008724 0.000019467 52 6 -0.000030021 0.000036165 0.000028279 53 1 -0.000007226 -0.000077614 0.000105314 54 6 0.000018768 0.000010027 -0.000074871 55 1 0.000020772 -0.000049986 -0.000015356 56 1 0.000037049 0.000023163 0.000005758 57 1 0.000016193 0.000066081 -0.000001850 58 6 -0.000008873 -0.000014562 -0.000024448 59 1 -0.000058149 -0.000007511 -0.000021200 60 1 -0.000006771 -0.000002482 0.000010047 61 1 0.000018828 -0.000075730 -0.000086717 62 6 0.000002472 -0.000014456 0.000007934 63 6 0.000003643 0.000010484 0.000016691 64 6 0.000021649 -0.000004992 -0.000001824 65 1 -0.000001959 0.000006245 -0.000002704 66 6 -0.000011274 0.000007228 -0.000007490 67 1 0.000001858 0.000003054 0.000001993 68 6 -0.000003812 0.000029879 -0.000001251 69 1 0.000001857 0.000004574 -0.000001411 70 6 0.000018185 -0.000004276 0.000032953 71 6 0.000002987 0.000000803 0.000006624 72 1 0.000010113 0.000022800 0.000015251 73 6 -0.000012258 -0.000014672 -0.000025162 74 1 0.000005629 0.000008917 0.000001041 75 1 -0.000009909 0.000019765 0.000025956 76 1 -0.000002424 -0.000020471 -0.000017709 77 6 -0.000009670 0.000020524 0.000015280 78 1 -0.000004720 -0.000002906 -0.000006776 79 1 0.000017210 -0.000021330 -0.000003815 80 1 0.000003760 0.000004824 0.000003426 81 6 0.000031149 -0.000028915 0.000016366 82 1 0.000017047 -0.000021057 -0.000005988 83 6 -0.000046889 0.000004905 0.000013733 84 6 -0.000014889 -0.000005549 0.000012337 85 6 -0.000003755 0.000014761 0.000004738 86 1 -0.000002418 0.000009090 0.000006021 87 6 0.000000720 -0.000000061 -0.000005036 88 1 0.000001246 0.000002078 0.000008653 89 6 -0.000016816 -0.000045448 0.000046281 90 1 -0.000017367 0.000014143 0.000059499 91 6 0.000014128 0.000058978 0.000001644 92 6 0.000027804 -0.000014067 -0.000015579 93 1 -0.000003334 0.000016667 -0.000013304 94 6 -0.000000656 -0.000001537 0.000012571 95 1 -0.000006520 -0.000001939 -0.000000055 96 1 0.000002468 -0.000005265 0.000000652 97 1 -0.000001626 0.000017271 0.000011817 98 6 -0.000006340 -0.000005085 0.000008608 99 1 -0.000006359 -0.000000780 0.000000506 100 1 -0.000000257 0.000003508 -0.000002995 101 1 -0.000008417 -0.000001205 -0.000000771 102 6 -0.000022479 -0.000008851 -0.000017462 103 1 0.000017258 -0.000016180 -0.000010885 104 6 -0.000001778 -0.000006834 -0.000007483 105 1 -0.000012201 -0.000006394 0.000009124 106 1 0.000006380 0.000003095 0.000002998 107 1 -0.000041476 -0.000006673 -0.000004663 108 6 0.000034827 0.000009044 -0.000064009 109 1 -0.000006806 -0.000004444 0.000021307 110 1 0.000000445 -0.000003978 0.000000562 111 1 0.000011602 0.000024343 -0.000044605 112 6 0.000012402 0.000007685 -0.000017005 113 1 -0.000006041 0.000004016 0.000001138 114 1 0.000016051 -0.000015730 0.000009983 115 1 -0.000003161 -0.000014792 0.000001470 116 6 0.000000862 0.000018178 -0.000014788 117 1 -0.000015293 -0.000009389 -0.000003404 118 1 0.000000732 -0.000000137 -0.000004086 119 1 0.000001022 -0.000001019 0.000004020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109874 RMS 0.000023248 Leave Link 716 at Sat Oct 7 15:27:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540734 RMS 0.000060897 Search for a local minimum. Step number 50 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60897D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 50 ITU= 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 ITU= -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00418 0.00000 0.00117 0.00178 0.00224 Eigenvalues --- 0.00228 0.00230 0.00231 0.00231 0.00232 Eigenvalues --- 0.00235 0.00239 0.00243 0.00245 0.00246 Eigenvalues --- 0.00252 0.00265 0.00363 0.00428 0.00460 Eigenvalues --- 0.00672 0.00721 0.00879 0.00989 0.01145 Eigenvalues --- 0.01162 0.01189 0.01249 0.01299 0.01317 Eigenvalues --- 0.01342 0.01449 0.01505 0.01687 0.01768 Eigenvalues --- 0.01818 0.01878 0.02029 0.02068 0.02100 Eigenvalues --- 0.02110 0.02117 0.02129 0.02130 0.02138 Eigenvalues --- 0.02144 0.02146 0.02163 0.02163 0.02178 Eigenvalues --- 0.02183 0.02192 0.02199 0.02215 0.02243 Eigenvalues --- 0.02372 0.02489 0.02630 0.02753 0.03151 Eigenvalues --- 0.03305 0.03598 0.03683 0.03730 0.03808 Eigenvalues --- 0.03885 0.03924 0.04017 0.04433 0.04475 Eigenvalues --- 0.04767 0.04811 0.04839 0.04867 0.04904 Eigenvalues --- 0.04948 0.05005 0.05088 0.05162 0.05287 Eigenvalues --- 0.05350 0.05365 0.05380 0.05388 0.05410 Eigenvalues --- 0.05423 0.05433 0.05446 0.05454 0.05457 Eigenvalues --- 0.05460 0.05463 0.05465 0.05472 0.05491 Eigenvalues --- 0.05498 0.05513 0.05534 0.05538 0.05540 Eigenvalues --- 0.05546 0.05554 0.05561 0.05562 0.05567 Eigenvalues --- 0.05578 0.05582 0.05588 0.05590 0.05592 Eigenvalues --- 0.05598 0.05612 0.05642 0.05671 0.05731 Eigenvalues --- 0.05818 0.05946 0.06165 0.06540 0.06740 Eigenvalues --- 0.07786 0.08217 0.08804 0.09867 0.10796 Eigenvalues --- 0.12138 0.12701 0.13360 0.14551 0.14673 Eigenvalues --- 0.14872 0.15119 0.15368 0.15564 0.15745 Eigenvalues --- 0.15845 0.15878 0.15932 0.15950 0.15967 Eigenvalues --- 0.15971 0.15988 0.15993 0.15994 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16006 Eigenvalues --- 0.16011 0.16015 0.16017 0.16021 0.16024 Eigenvalues --- 0.16029 0.16039 0.16042 0.16055 0.16067 Eigenvalues --- 0.16083 0.16085 0.16109 0.16123 0.16157 Eigenvalues --- 0.16209 0.16214 0.16253 0.16338 0.16420 Eigenvalues --- 0.16692 0.16828 0.17011 0.17256 0.17321 Eigenvalues --- 0.17565 0.17908 0.18109 0.18210 0.18312 Eigenvalues --- 0.18675 0.18801 0.19296 0.19492 0.19782 Eigenvalues --- 0.20366 0.21655 0.22069 0.22128 0.22163 Eigenvalues --- 0.22239 0.23398 0.23480 0.23533 0.23561 Eigenvalues --- 0.23845 0.24446 0.24809 0.24891 0.25005 Eigenvalues --- 0.25151 0.25781 0.26192 0.26259 0.26490 Eigenvalues --- 0.27973 0.28084 0.28131 0.28230 0.28236 Eigenvalues --- 0.28271 0.28340 0.28369 0.28418 0.28431 Eigenvalues --- 0.28462 0.28521 0.28572 0.28656 0.28706 Eigenvalues --- 0.28790 0.28985 0.29357 0.29591 0.29754 Eigenvalues --- 0.30022 0.30114 0.30716 0.30950 0.31760 Eigenvalues --- 0.32356 0.32972 0.33419 0.33676 0.33752 Eigenvalues --- 0.33772 0.33775 0.33787 0.33790 0.33801 Eigenvalues --- 0.33802 0.33808 0.33815 0.33819 0.33824 Eigenvalues --- 0.33832 0.33840 0.33848 0.33856 0.33863 Eigenvalues --- 0.33870 0.33877 0.33884 0.33888 0.33893 Eigenvalues --- 0.33898 0.33903 0.33909 0.33918 0.33920 Eigenvalues --- 0.33928 0.33933 0.33940 0.33953 0.33961 Eigenvalues --- 0.33989 0.34021 0.34039 0.34041 0.34060 Eigenvalues --- 0.34072 0.34090 0.34125 0.34145 0.34182 Eigenvalues --- 0.34212 0.34299 0.34308 0.34391 0.34403 Eigenvalues --- 0.34431 0.34537 0.34624 0.34664 0.34844 Eigenvalues --- 0.34914 0.34916 0.34920 0.34920 0.34926 Eigenvalues --- 0.34969 0.34985 0.35011 0.35085 0.35141 Eigenvalues --- 0.35166 0.35238 0.35311 0.35486 0.35676 Eigenvalues --- 0.37435 0.38184 0.39229 0.39610 0.40180 Eigenvalues --- 0.40817 0.42392 0.42466 0.43187 0.43375 Eigenvalues --- 0.43558 0.45062 0.45181 0.45218 0.45330 Eigenvalues --- 0.45484 0.45561 0.45849 0.45898 0.46503 Eigenvalues --- 0.46644 0.46771 0.47010 0.49328 0.57308 Eigenvalues --- 0.59139 0.66254 0.74561 0.78268 1.14332 Eigenvalues --- 2.43790 Eigenvalue 1 is -4.18D-03 should be greater than 0.000000 Eigenvector: D126 D123 D128 D125 D127 1 0.25557 0.25532 0.24862 0.24836 0.24399 D124 D9 D1 D94 D7 1 0.24374 0.18271 -0.18257 -0.18115 0.17852 RFO step: Lambda=-4.19212392D-03 EMin=-4.17820325D-03 I= 1 Eig= -4.18D-03 Dot1= 6.40D-05 I= 1 Stepn= 2.66D-01 RXN= 2.66D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.40D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.66D-01 in eigenvector direction(s). Step.Grad= -4.31D-05. Quartic linear search produced a step of 0.00834. Iteration 1 RMS(Cart)= 0.10426762 RMS(Int)= 0.00116358 Iteration 2 RMS(Cart)= 0.00315749 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 ITry= 1 IFail=0 DXMaxC= 5.45D-01 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77715 -0.00007 0.00000 -0.01871 -0.01871 4.75844 R2 3.78456 0.00006 0.00000 -0.00049 -0.00049 3.78407 R3 3.79618 0.00004 0.00000 0.00180 0.00180 3.79798 R4 4.72140 0.00000 0.00000 0.00997 0.00997 4.73137 R5 3.79685 0.00007 0.00000 0.00265 0.00265 3.79950 R6 3.79872 -0.00002 0.00000 0.00713 0.00713 3.80585 R7 2.67873 0.00003 0.00000 0.00054 0.00054 2.67927 R8 2.68249 0.00008 0.00000 0.00040 0.00040 2.68289 R9 2.65072 0.00000 0.00000 -0.00177 -0.00177 2.64895 R10 2.88388 0.00001 0.00000 0.00003 0.00003 2.88392 R11 2.05668 0.00000 0.00000 0.00008 0.00008 2.05675 R12 2.63231 -0.00001 0.00000 0.00096 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1.03685 -0.00001 0.00000 0.00077 0.00077 1.03763 D221 -1.06989 0.00000 0.00000 0.00117 0.00117 -1.06872 D222 1.03840 0.00000 0.00000 -0.00028 -0.00028 1.03812 D223 -1.05641 -0.00001 0.00000 -0.00011 -0.00011 -1.05652 D224 3.12003 0.00000 0.00000 0.00028 0.00029 3.12031 D225 -0.98218 0.00000 0.00000 -0.00020 -0.00019 -0.98237 D226 -3.07699 -0.00001 0.00000 -0.00003 -0.00003 -3.07702 D227 1.09945 0.00000 0.00000 0.00037 0.00037 1.09982 D228 -0.98147 -0.00001 0.00000 -0.00197 -0.00197 -0.98343 D229 -3.08024 -0.00001 0.00000 -0.00208 -0.00208 -3.08232 D230 1.11599 -0.00001 0.00000 -0.00163 -0.00163 1.11436 D231 1.08060 -0.00001 0.00000 0.00013 0.00013 1.08073 D232 -1.01817 -0.00001 0.00000 0.00002 0.00001 -1.01815 D233 -3.10513 -0.00001 0.00000 0.00046 0.00046 -3.10467 D234 3.11300 0.00001 0.00000 -0.00043 -0.00043 3.11257 D235 1.01423 0.00002 0.00000 -0.00054 -0.00054 1.01369 D236 -1.07273 0.00001 0.00000 -0.00009 -0.00009 -1.07283 D237 -3.08951 -0.00002 0.00000 -0.00613 -0.00615 -3.09566 D238 0.09323 -0.00004 0.00000 -0.00101 -0.00101 0.09222 D239 0.04524 0.00000 0.00000 0.00360 0.00360 0.04884 D240 -3.05520 -0.00002 0.00001 0.00873 0.00874 -3.04646 D241 3.09816 0.00001 0.00000 0.00676 0.00675 3.10491 D242 -0.09182 0.00000 0.00000 -0.00152 -0.00155 -0.09338 D243 -0.03686 -0.00001 0.00000 -0.00263 -0.00262 -0.03948 D244 3.05635 -0.00002 0.00000 -0.01091 -0.01093 3.04542 D245 3.12904 0.00000 0.00000 0.00145 0.00145 3.13049 D246 -0.01932 0.00000 0.00000 -0.00127 -0.00128 -0.02060 D247 -0.05085 0.00001 0.00000 -0.00319 -0.00318 -0.05404 D248 3.08397 0.00002 -0.00001 -0.00591 -0.00591 3.07806 D249 -0.03800 0.00001 0.00000 0.00259 0.00259 -0.03541 D250 -2.09351 0.00002 0.00000 0.00181 0.00181 -2.09169 D251 2.00313 0.00000 0.00000 0.00565 0.00565 2.00878 D252 -3.13899 -0.00001 0.00001 0.00761 0.00761 -3.13137 D253 1.08869 0.00001 0.00001 0.00683 0.00684 1.09553 D254 -1.09787 -0.00002 0.00001 0.01067 0.01068 -1.08719 D255 3.13600 -0.00001 0.00000 0.00235 0.00235 3.13836 D256 -0.01490 0.00000 0.00000 -0.00213 -0.00213 -0.01703 D257 -0.01243 0.00000 0.00000 -0.00039 -0.00040 -0.01282 D258 3.11986 0.00000 0.00000 -0.00488 -0.00487 3.11498 D259 -3.12461 0.00000 0.00000 0.00158 0.00157 -3.12303 D260 0.02371 0.00000 0.00000 0.00320 0.00320 0.02691 D261 0.00769 0.00000 0.00000 -0.00289 -0.00290 0.00479 D262 -3.12718 0.00000 0.00000 -0.00128 -0.00127 -3.12845 D263 0.00206 0.00001 0.00000 -0.00082 -0.00083 0.00122 D264 -3.09203 0.00001 0.00000 0.00709 0.00707 -3.08496 D265 -3.13278 0.00001 0.00000 0.00079 0.00078 -3.13199 D266 0.05632 0.00001 0.00000 0.00870 0.00869 0.06500 D267 0.61906 0.00003 0.00001 0.00311 0.00311 0.62217 D268 -1.40936 0.00001 0.00001 0.00552 0.00552 -1.40384 D269 2.69061 0.00002 0.00001 0.00453 0.00453 2.69514 D270 -2.57134 0.00003 0.00000 -0.00503 -0.00502 -2.57637 D271 1.68342 0.00001 0.00000 -0.00263 -0.00261 1.68081 D272 -0.49979 0.00002 0.00000 -0.00362 -0.00361 -0.50340 D273 -1.05846 -0.00002 0.00000 0.00029 0.00029 -1.05817 D274 3.13797 -0.00002 0.00000 0.00102 0.00102 3.13899 D275 1.04922 -0.00002 0.00000 -0.00026 -0.00026 1.04896 D276 -3.13247 0.00000 0.00000 -0.00109 -0.00109 -3.13356 D277 1.06396 0.00000 0.00000 -0.00036 -0.00036 1.06360 D278 -1.02479 -0.00001 0.00000 -0.00164 -0.00164 -1.02643 D279 1.12147 0.00001 0.00000 -0.00045 -0.00045 1.12103 D280 -0.96528 0.00001 0.00000 0.00028 0.00028 -0.96500 D281 -3.05403 0.00000 0.00000 -0.00100 -0.00100 -3.05503 D282 -0.98575 -0.00001 0.00000 0.00139 0.00138 -0.98436 D283 -3.07932 0.00000 0.00000 0.00129 0.00129 -3.07803 D284 1.11138 -0.00001 0.00000 0.00227 0.00227 1.11365 D285 1.07321 0.00000 0.00000 0.00439 0.00439 1.07760 D286 -1.02036 0.00000 0.00000 0.00430 0.00430 -1.01606 D287 -3.11285 0.00000 0.00000 0.00528 0.00528 -3.10757 D288 3.10104 0.00000 0.00000 0.00311 0.00311 3.10415 D289 1.00747 0.00001 0.00000 0.00301 0.00301 1.01048 D290 -1.08502 0.00001 0.00000 0.00399 0.00399 -1.08103 D291 -1.11482 0.00004 0.00000 0.00046 0.00045 -1.11437 D292 3.07455 0.00006 0.00000 -0.00154 -0.00154 3.07301 D293 0.97229 0.00006 0.00000 -0.00148 -0.00148 0.97081 D294 3.13403 -0.00001 0.00000 0.00093 0.00093 3.13496 D295 1.04021 0.00001 0.00000 -0.00106 -0.00107 1.03915 D296 -1.06204 0.00001 0.00000 -0.00101 -0.00100 -1.06305 D297 1.10985 -0.00006 0.00000 -0.00181 -0.00181 1.10805 D298 -0.98396 -0.00005 0.00000 -0.00380 -0.00380 -0.98776 D299 -3.08622 -0.00004 0.00000 -0.00374 -0.00374 -3.08996 D300 -0.90550 0.00001 0.00000 -0.00438 -0.00438 -0.90989 D301 -3.00222 0.00001 0.00000 -0.00536 -0.00536 -3.00757 D302 1.20774 0.00000 0.00000 -0.00736 -0.00736 1.20038 D303 1.17505 -0.00001 0.00000 -0.00325 -0.00325 1.17180 D304 -0.92166 -0.00002 0.00000 -0.00422 -0.00423 -0.92588 D305 -2.99489 -0.00002 0.00000 -0.00623 -0.00623 -3.00112 D306 -3.07977 -0.00001 0.00000 -0.00275 -0.00275 -3.08251 D307 1.10670 -0.00002 0.00000 -0.00372 -0.00372 1.10299 D308 -0.96653 -0.00002 0.00000 -0.00572 -0.00572 -0.97225 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.545247 0.001800 NO RMS Displacement 0.105211 0.001200 NO Predicted change in Energy=-2.125955D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 15:27:55 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.19D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.896704 -0.412980 0.737043 2 33 0 -1.803078 0.004501 0.607859 3 32 0 0.048262 -0.610829 -0.961405 4 6 0 3.590989 -1.380805 0.287048 5 6 0 3.622459 -2.558367 -0.501962 6 6 0 4.866078 -3.108499 -0.842124 7 1 0 4.895259 -3.996330 -1.471004 8 6 0 6.057895 -2.553763 -0.379970 9 1 0 7.013393 -2.993886 -0.661061 10 6 0 6.012412 -1.457258 0.475400 11 1 0 6.935731 -1.048663 0.882695 12 6 0 4.793848 -0.863332 0.835660 13 6 0 2.370230 -3.273027 -1.002139 14 1 0 1.496844 -2.840943 -0.499486 15 6 0 2.367210 -4.771685 -0.640496 16 1 0 3.159844 -5.317630 -1.169580 17 1 0 1.404493 -5.215138 -0.928257 18 1 0 2.511964 -4.916356 0.437759 19 6 0 2.178265 -3.088364 -2.521736 20 1 0 2.096409 -2.030183 -2.795926 21 1 0 1.264406 -3.597970 -2.856340 22 1 0 3.033402 -3.515801 -3.063330 23 6 0 4.853386 0.274434 1.855485 24 1 0 3.833284 0.606820 2.070241 25 6 0 5.631040 1.492998 1.326663 26 1 0 6.673476 1.216624 1.115438 27 1 0 5.634654 2.293840 2.077969 28 1 0 5.180202 1.882174 0.408024 29 6 0 5.438625 -0.219222 3.194710 30 1 0 4.862847 -1.069145 3.583294 31 1 0 5.411922 0.592150 3.935255 32 1 0 6.482825 -0.537285 3.077651 33 6 0 2.372624 1.451859 0.158090 34 6 0 2.959205 1.741802 -1.101107 35 6 0 3.289446 3.071139 -1.399741 36 1 0 3.750550 3.292207 -2.361239 37 6 0 3.039078 4.104580 -0.498707 38 1 0 3.306186 5.129832 -0.750216 39 6 0 2.418601 3.816980 0.713488 40 1 0 2.193213 4.622072 1.410815 41 6 0 2.064650 2.504046 1.055984 42 6 0 3.250012 0.696998 -2.173793 43 1 0 2.912311 -0.273959 -1.811579 44 6 0 4.759593 0.578039 -2.453331 45 1 0 5.157191 1.529065 -2.835219 46 1 0 4.943093 -0.200804 -3.206165 47 1 0 5.303331 0.310422 -1.542754 48 6 0 2.476221 0.977504 -3.476346 49 1 0 1.393814 0.959954 -3.297765 50 1 0 2.717374 0.211395 -4.225960 51 1 0 2.744743 1.956756 -3.894312 52 6 0 1.357764 2.297405 2.396215 53 1 0 1.114183 1.232595 2.504300 54 6 0 0.025139 3.071303 2.452276 55 1 0 0.199846 4.153279 2.372651 56 1 0 -0.486869 2.875267 3.403988 57 1 0 -0.643557 2.774238 1.635649 58 6 0 2.264768 2.676947 3.584201 59 1 0 3.191779 2.091384 3.575580 60 1 0 1.745485 2.493287 4.534826 61 1 0 2.533751 3.740889 3.542787 62 6 0 -3.010335 1.510163 0.043888 63 6 0 -2.611357 2.548965 -0.834455 64 6 0 -3.575824 3.463626 -1.283194 65 1 0 -3.274866 4.240967 -1.983211 66 6 0 -4.895068 3.404440 -0.845331 67 1 0 -5.629624 4.119974 -1.211950 68 6 0 -5.256699 2.441153 0.092052 69 1 0 -6.274510 2.418211 0.477718 70 6 0 -4.334309 1.495672 0.562416 71 6 0 -1.185807 2.756074 -1.334628 72 1 0 -0.509523 2.094785 -0.781967 73 6 0 -0.703806 4.198138 -1.079820 74 1 0 -1.261532 4.917180 -1.695597 75 1 0 0.360801 4.278278 -1.329311 76 1 0 -0.835093 4.474150 -0.026916 77 6 0 -1.055415 2.411961 -2.828863 78 1 0 -1.238511 1.345840 -3.011011 79 1 0 -0.044168 2.653702 -3.180193 80 1 0 -1.778256 2.992149 -3.418959 81 6 0 -4.821834 0.549705 1.659832 82 1 0 -4.000661 -0.107984 1.958247 83 6 0 -2.989665 -1.538927 0.092199 84 6 0 -3.559169 -1.645907 -1.198651 85 6 0 -4.421158 -2.721572 -1.466192 86 1 0 -4.869519 -2.801290 -2.455272 87 6 0 -4.701080 -3.684500 -0.502586 88 1 0 -5.374841 -4.509487 -0.729158 89 6 0 -4.099508 -3.595646 0.752111 90 1 0 -4.307678 -4.360370 1.496764 91 6 0 -3.241854 -2.534830 1.070597 92 6 0 -3.255755 -0.696434 -2.353408 93 1 0 -2.571076 0.074219 -1.998612 94 6 0 -4.514773 0.029719 -2.862057 95 1 0 -5.258715 -0.689313 -3.230592 96 1 0 -4.250070 0.702794 -3.688997 97 1 0 -4.968138 0.625452 -2.062880 98 6 0 -2.539886 -1.439204 -3.499605 99 1 0 -1.622522 -1.922558 -3.135190 100 1 0 -2.270236 -0.730505 -4.294952 101 1 0 -3.185044 -2.214073 -3.934461 102 6 0 -2.546033 -2.516014 2.429940 103 1 0 -2.430901 -1.465070 2.733076 104 6 0 -1.124294 -3.105170 2.289885 105 1 0 -1.184287 -4.161471 1.993453 106 1 0 -0.578374 -3.037994 3.241375 107 1 0 -0.553348 -2.566004 1.522088 108 6 0 -3.320182 -3.222237 3.554979 109 1 0 -4.350798 -2.851690 3.622375 110 1 0 -2.819522 -3.043397 4.515536 111 1 0 -3.355964 -4.309233 3.398861 112 6 0 -5.978473 -0.348356 1.185638 113 1 0 -6.292642 -1.017743 1.997635 114 1 0 -5.673329 -0.960329 0.330687 115 1 0 -6.844868 0.259763 0.891725 116 6 0 -5.216972 1.346930 2.921365 117 1 0 -4.379518 1.963543 3.273005 118 1 0 -5.508297 0.656170 3.724823 119 1 0 -6.067452 2.010757 2.717016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756645 0.0415516 0.0366484 Leave Link 202 at Sat Oct 7 15:27:56 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10975.3042156470 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3328086698 Hartrees. Nuclear repulsion after empirical dispersion term = 10974.9714069772 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 15:27:56 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.76D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.83D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8561037700 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1569 1572 1583 1585 1589 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 15:35:42 2017, MaxMem= 2147483648 cpu: 3691.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 15:35:42 2017, MaxMem= 2147483648 cpu: 3.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002666 -0.002505 0.006550 Ang= 0.86 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26267222937 Leave Link 401 at Sat Oct 7 15:36:25 2017, MaxMem= 2147483648 cpu: 338.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19820245645 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19820245645 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-02 BMatP= 6.69D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.430 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.28D-04 MaxDP=7.45D-03 OVMax= 2.12D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 9.99D-01 E= -8421.22408558318 Delta-E= -0.025883126731 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22408558318 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 6.69D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.114D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.114D-01 0.989D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=9.97D-03 DE=-2.59D-02 OVMax= 1.62D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.90D-05 CP: 9.99D-01 9.62D-01 E= -8421.22261237480 Delta-E= 0.001473208384 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22408558318 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-03 BMatP= 8.34D-04 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: -0.182D-02 0.729D+00 0.273D+00 Coeff-En: 0.000D+00 0.811D+00 0.189D+00 Coeff: -0.545D-03 0.787D+00 0.214D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=7.25D-03 DE= 1.47D-03 OVMax= 1.11D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.28D-06 CP: 9.99D-01 9.80D-01 4.62D-01 E= -8421.22428053328 Delta-E= -0.001668158482 Rises=F Damp=F DIIS: error= 9.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22428053328 IErMin= 4 ErrMin= 9.11D-05 ErrMax= 9.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 8.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.404D+00 0.596D-01 0.538D+00 Coeff: -0.156D-02 0.404D+00 0.596D-01 0.538D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=9.80D-04 DE=-1.67D-03 OVMax= 3.37D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22590341969 Delta-E= -0.001622886411 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22590341969 IErMin= 1 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-05 BMatP= 6.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=9.80D-04 DE=-1.62D-03 OVMax= 6.57D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -8421.22587502159 Delta-E= 0.000028398099 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22590341969 IErMin= 1 ErrMin= 4.64D-05 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 6.22D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: 0.636D+00 0.364D+00 Coeff-En: 0.739D+00 0.261D+00 Coeff: 0.694D+00 0.306D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.81D-03 DE= 2.84D-05 OVMax= 9.46D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.46D-06 CP: 1.00D+00 9.39D-01 E= -8421.22591167687 Delta-E= -0.000036655278 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22591167687 IErMin= 1 ErrMin= 4.64D-05 ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 6.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00 0.256D+00 0.569D+00 Coeff: 0.175D+00 0.256D+00 0.569D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.46D-06 MaxDP=1.55D-03 DE=-3.67D-05 OVMax= 8.50D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 9.96D-01 3.45D-01 E= -8421.22590664699 Delta-E= 0.000005029884 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22591167687 IErMin= 1 ErrMin= 4.64D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-02 0.155D+00 0.544D+00 0.291D+00 Coeff: 0.956D-02 0.155D+00 0.544D+00 0.291D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=1.02D-03 DE= 5.03D-06 OVMax= 5.33D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.68D-07 CP: 1.00D+00 9.82D-01 7.37D-01 3.54D-01 E= -8421.22591927030 Delta-E= -0.000012623310 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22591927030 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.100D+00 0.374D+00 0.223D+00 0.308D+00 Coeff: -0.541D-02 0.100D+00 0.374D+00 0.223D+00 0.308D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.51D-04 DE=-1.26D-05 OVMax= 6.99D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.25D-07 CP: 1.00D+00 9.87D-01 6.91D-01 4.00D-01 6.64D-01 E= -8421.22591987297 Delta-E= -0.000000602675 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22591987297 IErMin= 6 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-02 0.444D-01 0.167D+00 0.105D+00 0.208D+00 0.479D+00 Coeff: -0.419D-02 0.444D-01 0.167D+00 0.105D+00 0.208D+00 0.479D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=5.80D-05 DE=-6.03D-07 OVMax= 1.03D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.88D-01 6.97D-01 3.99D-01 7.18D-01 CP: 8.07D-01 E= -8421.22591989946 Delta-E= -0.000000026492 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22591989946 IErMin= 7 ErrMin= 9.94D-07 ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.894D-02 0.341D-01 0.251D-01 0.800D-01 0.333D+00 Coeff-Com: 0.521D+00 Coeff: -0.191D-02 0.894D-02 0.341D-01 0.251D-01 0.800D-01 0.333D+00 Coeff: 0.521D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=2.30D-05 DE=-2.65D-08 OVMax= 2.99D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 9.89D-01 6.97D-01 4.01D-01 7.28D-01 CP: 8.93D-01 9.34D-01 E= -8421.22591990471 Delta-E= -0.000000005242 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22591990471 IErMin= 8 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03-0.321D-03-0.137D-02 0.215D-02 0.221D-01 0.142D+00 Coeff-Com: 0.338D+00 0.498D+00 Coeff: -0.680D-03-0.321D-03-0.137D-02 0.215D-02 0.221D-01 0.142D+00 Coeff: 0.338D+00 0.498D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=9.05D-06 DE=-5.24D-09 OVMax= 1.24D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 9.89D-01 6.97D-01 4.03D-01 7.40D-01 CP: 9.04D-01 9.83D-01 8.85D-01 E= -8421.22591990576 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22591990576 IErMin= 9 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-04-0.221D-02-0.893D-02-0.381D-02-0.205D-02 0.321D-01 Coeff-Com: 0.133D+00 0.357D+00 0.495D+00 Coeff: -0.508D-04-0.221D-02-0.893D-02-0.381D-02-0.205D-02 0.321D-01 Coeff: 0.133D+00 0.357D+00 0.495D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=5.52D-06 DE=-1.06D-09 OVMax= 6.55D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 9.89D-01 6.97D-01 4.04D-01 7.45D-01 CP: 9.07D-01 1.01D+00 9.10D-01 7.95D-01 E= -8421.22591990551 Delta-E= 0.000000000251 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22591990576 IErMin=10 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.149D-02-0.610D-02-0.304D-02-0.627D-02-0.571D-02 Coeff-Com: 0.180D-01 0.137D+00 0.355D+00 0.512D+00 Coeff: 0.111D-03-0.149D-02-0.610D-02-0.304D-02-0.627D-02-0.571D-02 Coeff: 0.180D-01 0.137D+00 0.355D+00 0.512D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=3.32D-06 DE= 2.51D-10 OVMax= 5.02D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.90D-09 CP: 1.00D+00 9.89D-01 6.97D-01 4.04D-01 7.45D-01 CP: 9.16D-01 1.01D+00 9.35D-01 9.39D-01 8.23D-01 E= -8421.22591990511 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22591990576 IErMin=11 ErrMin= 6.59D-08 ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.349D-03-0.152D-02-0.957D-03-0.418D-02-0.159D-01 Coeff-Com: -0.340D-01-0.208D-01 0.891D-01 0.371D+00 0.617D+00 Coeff: 0.102D-03-0.349D-03-0.152D-02-0.957D-03-0.418D-02-0.159D-01 Coeff: -0.340D-01-0.208D-01 0.891D-01 0.371D+00 0.617D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=8.38D-07 DE= 4.00D-10 OVMax= 2.08D-06 SCF Done: E(UB97D) = -8421.22591991 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403776276884D+03 PE=-4.195710071228D+04 EE= 1.415712710852D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 15:52:36 2017, MaxMem= 2147483648 cpu: 7700.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 15:52:38 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 15:52:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 15:54:33 2017, MaxMem= 2147483648 cpu: 925.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.36775444D-01 9.18691781D-02-1.90547189D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000137071 -0.000048284 0.000504837 2 33 0.000163337 0.000200257 -0.000346971 3 32 0.000580967 -0.000315583 0.000219275 4 6 -0.000095272 -0.000639516 0.000153748 5 6 0.000663044 0.000059751 0.000414020 6 6 -0.000479836 0.000083574 -0.000176427 7 1 0.000045574 -0.000041598 -0.000111306 8 6 0.000058865 0.000445794 -0.000225013 9 1 -0.000024237 -0.000028041 -0.000020951 10 6 0.000456626 -0.000053060 0.000128823 11 1 -0.000002615 0.000138006 -0.000007662 12 6 -0.000959213 0.000122317 0.000073608 13 6 0.000334141 -0.000210000 -0.000540789 14 1 -0.000037334 0.000371522 -0.000345704 15 6 -0.000168816 0.000270963 0.000230754 16 1 -0.000111495 -0.000249448 0.000063587 17 1 0.000011212 0.000067859 0.000082808 18 1 -0.000031635 -0.000089353 -0.000014385 19 6 -0.000259344 0.000328188 0.000376149 20 1 -0.000013007 -0.000935794 0.000414715 21 1 -0.000085801 0.000130705 0.000178484 22 1 0.000065875 -0.000067822 -0.000258895 23 6 0.001061949 0.000147649 -0.000640179 24 1 0.000078183 -0.000247247 -0.000043230 25 6 -0.000327981 0.000285342 0.000063067 26 1 0.000006269 -0.000515452 -0.000002806 27 1 -0.000060277 -0.000034948 0.000141934 28 1 0.000154222 0.000164650 0.000213607 29 6 0.000099534 -0.000069133 -0.000036996 30 1 -0.000045298 -0.000007994 -0.000013493 31 1 0.000016424 0.000029687 0.000073288 32 1 -0.000084021 0.000064437 -0.000272437 33 6 -0.000042642 0.000620476 -0.000315050 34 6 0.000154665 0.000105021 -0.000645194 35 6 0.000285687 -0.000302440 0.000046718 36 1 0.000149204 -0.000151873 0.000245526 37 6 0.000323988 0.000119029 -0.000031341 38 1 -0.000213379 -0.000025593 0.000094596 39 6 -0.000016763 0.000096745 -0.000157514 40 1 -0.000051472 -0.000088740 -0.000210705 41 6 -0.000265842 -0.000794649 0.000854485 42 6 -0.000398990 0.000945064 0.000056552 43 1 0.000074117 0.000307591 0.000208980 44 6 -0.000182235 -0.000185762 -0.000299767 45 1 -0.000291727 0.000426665 -0.000140032 46 1 0.000170791 -0.000252462 0.000076394 47 1 -0.000391978 0.000009181 0.000368191 48 6 0.000625745 -0.000458726 0.000238134 49 1 -0.000192024 -0.000283519 0.000186315 50 1 -0.000114738 0.000219361 0.000044403 51 1 0.000127616 -0.000177780 -0.000034093 52 6 0.000354806 0.000452837 0.000148755 53 1 -0.000091423 -0.000056699 -0.000045698 54 6 0.000033580 -0.000275140 -0.000294632 55 1 0.000292516 0.000285993 0.000229103 56 1 -0.000099369 -0.000031129 0.000165178 57 1 -0.000291479 0.000128013 -0.000286894 58 6 0.000146137 -0.000321662 -0.000407382 59 1 -0.000445122 0.000074697 -0.000038797 60 1 0.000056462 0.000108653 -0.000121749 61 1 0.000014463 -0.000206990 -0.000031734 62 6 0.000538683 0.000372380 -0.001300755 63 6 0.000236277 0.000687545 0.000025853 64 6 0.000515284 -0.000136380 0.000248556 65 1 0.000401720 0.000410596 0.000075048 66 6 0.000053026 -0.000016162 -0.000134080 67 1 0.000000760 0.000069656 -0.000005363 68 6 0.000026723 0.000124459 -0.000061780 69 1 0.000006385 0.000003675 0.000036366 70 6 -0.000155358 -0.000249368 -0.000263314 71 6 -0.000164897 0.000023445 0.000215296 72 1 -0.000122535 -0.000099749 0.000409861 73 6 -0.000606528 -0.000439514 0.000384293 74 1 -0.000601389 0.000005317 0.000136833 75 1 -0.000070189 0.000065352 0.000015086 76 1 -0.000092942 -0.000149019 -0.000036698 77 6 -0.000252737 -0.000082854 -0.000656786 78 1 -0.000020870 -0.000274904 -0.000208763 79 1 0.000187980 0.000483517 -0.000260491 80 1 -0.000142545 -0.000012041 0.000072302 81 6 -0.000211812 -0.000035108 0.000175151 82 1 -0.000228818 -0.000082709 -0.000071928 83 6 -0.000589852 -0.000322250 -0.000401719 84 6 -0.000318888 -0.000030147 -0.000186443 85 6 0.000199372 0.000266413 -0.000243425 86 1 0.000035033 0.000013087 0.000037475 87 6 -0.000156817 -0.000279319 -0.000290740 88 1 0.000094260 -0.000020420 -0.000002822 89 6 0.000315386 0.000025467 0.000224176 90 1 0.000087161 -0.000088782 -0.000505713 91 6 -0.000389319 0.000694391 0.000334493 92 6 0.000554831 -0.000257524 0.000447490 93 1 0.000109671 -0.000041517 0.000357967 94 6 -0.000149522 -0.000020724 0.000049052 95 1 0.000131817 0.000062276 -0.000098171 96 1 0.000023485 0.000075911 0.000137007 97 1 0.000070428 -0.000144301 0.000406328 98 6 -0.000181869 -0.000090630 0.000157384 99 1 -0.000090961 0.000044745 -0.000083359 100 1 -0.000073024 0.000002350 0.000025927 101 1 0.000085456 0.000030035 0.000088824 102 6 -0.000175485 -0.000389300 0.000108853 103 1 0.000127444 -0.000125509 0.000072055 104 6 0.000292596 -0.000194004 -0.000056095 105 1 -0.000059252 0.000183695 -0.000125673 106 1 0.000227482 -0.000067616 -0.000002212 107 1 -0.000334488 0.000169247 -0.000053740 108 6 -0.000427734 0.000242818 0.000240755 109 1 0.000322386 -0.000086370 0.000105635 110 1 -0.000024456 -0.000049955 -0.000129513 111 1 -0.000153064 -0.000150718 0.000207138 112 6 0.000073139 0.000076904 -0.000059406 113 1 0.000020600 0.000067181 0.000059994 114 1 0.000113250 -0.000008069 0.000110932 115 1 0.000057225 -0.000056158 0.000020004 116 6 0.000126252 0.000186456 0.000075372 117 1 -0.000037430 -0.000011803 -0.000011516 118 1 -0.000022006 -0.000021228 0.000015264 119 1 -0.000047031 0.000003644 -0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300755 RMS 0.000273055 Leave Link 716 at Sat Oct 7 15:54:33 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136893 RMS 0.000441882 Search for a local minimum. Step number 51 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44188D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 50 51 ITU= 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 ITU= -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00000 0.00015 0.00184 0.00222 0.00229 Eigenvalues --- 0.00230 0.00230 0.00231 0.00232 0.00234 Eigenvalues --- 0.00238 0.00239 0.00243 0.00246 0.00251 Eigenvalues --- 0.00266 0.00294 0.00389 0.00475 0.00584 Eigenvalues --- 0.00676 0.00731 0.00879 0.01063 0.01143 Eigenvalues --- 0.01189 0.01197 0.01279 0.01305 0.01329 Eigenvalues --- 0.01345 0.01453 0.01542 0.01740 0.01819 Eigenvalues --- 0.01871 0.01984 0.02048 0.02089 0.02104 Eigenvalues --- 0.02116 0.02123 0.02128 0.02133 0.02140 Eigenvalues --- 0.02146 0.02153 0.02163 0.02163 0.02183 Eigenvalues --- 0.02191 0.02199 0.02205 0.02216 0.02276 Eigenvalues --- 0.02472 0.02543 0.02789 0.02991 0.03236 Eigenvalues --- 0.03479 0.03693 0.03739 0.03757 0.03868 Eigenvalues --- 0.03888 0.03969 0.04153 0.04495 0.04583 Eigenvalues --- 0.04802 0.04849 0.04854 0.04916 0.04930 Eigenvalues --- 0.05007 0.05083 0.05184 0.05283 0.05330 Eigenvalues --- 0.05360 0.05373 0.05388 0.05400 0.05412 Eigenvalues --- 0.05440 0.05447 0.05452 0.05455 0.05455 Eigenvalues --- 0.05458 0.05466 0.05477 0.05485 0.05496 Eigenvalues --- 0.05504 0.05525 0.05533 0.05541 0.05547 Eigenvalues --- 0.05550 0.05553 0.05559 0.05566 0.05573 Eigenvalues --- 0.05575 0.05577 0.05584 0.05587 0.05596 Eigenvalues --- 0.05602 0.05616 0.05670 0.05690 0.05760 Eigenvalues --- 0.05866 0.05980 0.06163 0.06575 0.07715 Eigenvalues --- 0.08166 0.08726 0.09389 0.09863 0.11776 Eigenvalues --- 0.12609 0.13118 0.13668 0.14613 0.14767 Eigenvalues --- 0.15070 0.15288 0.15480 0.15755 0.15786 Eigenvalues --- 0.15878 0.15909 0.15948 0.15967 0.15976 Eigenvalues --- 0.15987 0.15991 0.15994 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16017 0.16017 0.16020 0.16027 0.16034 Eigenvalues --- 0.16038 0.16044 0.16057 0.16066 0.16081 Eigenvalues --- 0.16086 0.16103 0.16121 0.16139 0.16180 Eigenvalues --- 0.16203 0.16246 0.16336 0.16403 0.16516 Eigenvalues --- 0.16913 0.16974 0.17141 0.17346 0.17644 Eigenvalues --- 0.17938 0.18046 0.18164 0.18289 0.18351 Eigenvalues --- 0.18860 0.19023 0.19401 0.19574 0.20520 Eigenvalues --- 0.20835 0.21529 0.22063 0.22128 0.22183 Eigenvalues --- 0.22261 0.23468 0.23520 0.23560 0.23663 Eigenvalues --- 0.23913 0.24624 0.24790 0.24898 0.25064 Eigenvalues --- 0.25242 0.25995 0.26091 0.26447 0.26984 Eigenvalues --- 0.28092 0.28122 0.28195 0.28240 0.28273 Eigenvalues --- 0.28335 0.28362 0.28392 0.28450 0.28461 Eigenvalues --- 0.28526 0.28538 0.28643 0.28662 0.28754 Eigenvalues --- 0.28940 0.29384 0.29481 0.29740 0.29872 Eigenvalues --- 0.30122 0.30394 0.30976 0.31635 0.32263 Eigenvalues --- 0.32774 0.33234 0.33562 0.33716 0.33766 Eigenvalues --- 0.33772 0.33786 0.33789 0.33795 0.33800 Eigenvalues --- 0.33808 0.33816 0.33818 0.33821 0.33826 Eigenvalues --- 0.33836 0.33840 0.33852 0.33856 0.33867 Eigenvalues --- 0.33873 0.33880 0.33884 0.33889 0.33897 Eigenvalues --- 0.33900 0.33909 0.33912 0.33920 0.33924 Eigenvalues --- 0.33928 0.33935 0.33948 0.33961 0.33968 Eigenvalues --- 0.34023 0.34034 0.34041 0.34050 0.34074 Eigenvalues --- 0.34089 0.34128 0.34158 0.34172 0.34213 Eigenvalues --- 0.34229 0.34317 0.34376 0.34395 0.34447 Eigenvalues --- 0.34542 0.34639 0.34651 0.34681 0.34907 Eigenvalues --- 0.34915 0.34916 0.34920 0.34920 0.34930 Eigenvalues --- 0.34979 0.35010 0.35053 0.35141 0.35171 Eigenvalues --- 0.35234 0.35307 0.35561 0.35812 0.37319 Eigenvalues --- 0.37612 0.38197 0.39329 0.39886 0.40542 Eigenvalues --- 0.41344 0.42411 0.42811 0.43226 0.43392 Eigenvalues --- 0.43843 0.45153 0.45237 0.45256 0.45435 Eigenvalues --- 0.45496 0.45614 0.45892 0.46141 0.46485 Eigenvalues --- 0.46669 0.46765 0.47032 0.51478 0.59285 Eigenvalues --- 0.62494 0.67003 0.74156 0.77493 1.18238 Eigenvalues --- 2.72143 Eigenvalue 1 is 9.82D-08 Eigenvector: D126 D107 D128 D123 D125 1 0.18859 0.18563 0.18424 0.18171 0.17735 D106 D94 D127 D105 D124 1 0.17237 -0.17128 0.16419 0.15850 0.15730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 RFO step: Lambda=-1.94648054D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.26D-04 SmlDif= 1.00D-05 RMS Error= 0.1493549264D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.01754 0.98246 Iteration 1 RMS(Cart)= 0.44959197 RMS(Int)= 0.06707273 Iteration 2 RMS(Cart)= 0.39539772 RMS(Int)= 0.02909685 Iteration 3 RMS(Cart)= 0.12365504 RMS(Int)= 0.00661889 Iteration 4 RMS(Cart)= 0.01281065 RMS(Int)= 0.00126630 Iteration 5 RMS(Cart)= 0.00005697 RMS(Int)= 0.00126568 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00126568 ITry= 1 IFail=0 DXMaxC= 4.28D+00 DCOld= 1.00D+10 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.43548147 RMS(Int)= 0.05603382 Iteration 2 RMS(Cart)= 0.36460653 RMS(Int)= 0.02049019 Iteration 3 RMS(Cart)= 0.06825872 RMS(Int)= 0.00295122 Iteration 4 RMS(Cart)= 0.00518220 RMS(Int)= 0.00101482 Iteration 5 RMS(Cart)= 0.00003054 RMS(Int)= 0.00101469 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00101469 ITry= 2 IFail=0 DXMaxC= 3.94D+00 DCOld= 4.28D+00 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.42199632 RMS(Int)= 0.04558029 Iteration 2 RMS(Cart)= 0.29958456 RMS(Int)= 0.01318469 Iteration 3 RMS(Cart)= 0.03750959 RMS(Int)= 0.00102314 Iteration 4 RMS(Cart)= 0.00124486 RMS(Int)= 0.00079147 Iteration 5 RMS(Cart)= 0.00000266 RMS(Int)= 0.00079147 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079147 ITry= 3 IFail=0 DXMaxC= 3.56D+00 DCOld= 3.94D+00 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.40853499 RMS(Int)= 0.03561485 Iteration 2 RMS(Cart)= 0.21352515 RMS(Int)= 0.00796902 Iteration 3 RMS(Cart)= 0.01749087 RMS(Int)= 0.00059996 Iteration 4 RMS(Cart)= 0.00013361 RMS(Int)= 0.00059601 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00059601 ITry= 4 IFail=0 DXMaxC= 3.14D+00 DCOld= 3.56D+00 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.38813363 RMS(Int)= 0.02645887 Iteration 2 RMS(Cart)= 0.13031650 RMS(Int)= 0.00357401 Iteration 3 RMS(Cart)= 0.00726585 RMS(Int)= 0.00042871 Iteration 4 RMS(Cart)= 0.00004419 RMS(Int)= 0.00042835 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00042835 ITry= 5 IFail=0 DXMaxC= 2.70D+00 DCOld= 3.14D+00 DXMaxT= 1.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75844 0.00020 0.01838 -0.14157 -0.06656 4.69188 R2 3.78407 -0.00037 0.00048 -0.05394 -0.03188 3.75219 R3 3.79798 -0.00028 -0.00176 -0.00113 -0.00244 3.79553 R4 4.73137 -0.00093 -0.00980 -0.03868 -0.03301 4.69836 R5 3.79950 -0.00063 -0.00261 0.00769 0.00201 3.80151 R6 3.80585 -0.00090 -0.00700 0.06702 0.03321 3.83905 R7 2.67927 -0.00025 -0.00053 -0.00327 -0.00246 2.67681 R8 2.68289 -0.00052 -0.00039 0.01010 0.00564 2.68854 R9 2.64895 0.00036 0.00174 0.01922 0.01331 2.66226 R10 2.88392 -0.00048 -0.00003 0.02541 0.01521 2.89913 R11 2.05675 0.00003 -0.00007 -0.00343 -0.00213 2.05462 R12 2.63327 -0.00027 -0.00094 -0.00879 -0.00620 2.62707 R13 2.05772 0.00002 0.00005 0.00018 0.00015 2.05787 R14 2.62940 0.00034 0.00094 0.01414 0.00941 2.63881 R15 2.05742 -0.00007 -0.00008 -0.00352 -0.00219 2.05523 R16 2.65063 -0.00015 -0.00114 -0.01471 -0.01000 2.64063 R17 2.88955 -0.00019 -0.00174 0.01441 0.00691 2.89646 R18 2.07195 -0.00029 -0.00047 0.00303 0.00134 2.07330 R19 2.91335 0.00013 0.00065 0.01312 0.00853 2.92188 R20 2.91540 -0.00068 -0.00211 -0.00585 -0.00561 2.90979 R21 2.07548 -0.00003 -0.00049 -0.00525 -0.00364 2.07184 R22 2.07550 0.00003 0.00001 -0.00059 -0.00034 2.07516 R23 2.07398 -0.00002 -0.00009 0.00002 -0.00008 2.07391 R24 2.07149 0.00080 0.00147 0.00091 0.00202 2.07351 R25 2.07595 -0.00004 -0.00001 0.00066 0.00038 2.07633 R26 2.07637 0.00007 0.00019 0.00098 0.00078 2.07714 R27 2.06768 0.00009 -0.00054 0.01182 0.00655 2.07424 R28 2.90876 0.00001 -0.00025 0.00173 0.00078 2.90955 R29 2.91516 -0.00019 -0.00007 0.00990 0.00587 2.92103 R30 2.07670 -0.00004 -0.00016 -0.00122 -0.00090 2.07580 R31 2.07511 0.00012 0.00038 0.00236 0.00180 2.07690 R32 2.06889 -0.00015 -0.00030 0.00361 0.00187 2.07076 R33 2.07430 -0.00002 0.00000 -0.00130 -0.00078 2.07352 R34 2.07650 0.00003 0.00007 0.00051 0.00038 2.07689 R35 2.07459 0.00013 0.00049 -0.00085 -0.00002 2.07457 R36 2.68163 -0.00032 0.00036 0.02148 0.01337 2.69500 R37 2.67792 0.00028 0.00269 -0.01780 -0.00843 2.66950 R38 2.64924 0.00033 0.00072 -0.00060 0.00091 2.65016 R39 2.88259 -0.00002 -0.00022 -0.00301 -0.00202 2.88056 R40 2.05795 -0.00022 -0.00045 -0.00177 -0.00151 2.05644 R41 2.63381 -0.00011 -0.00090 0.00388 0.00187 2.63568 R42 2.05776 0.00002 -0.00004 -0.00030 -0.00021 2.05754 R43 2.63013 -0.00019 0.00028 -0.01615 -0.00954 2.62059 R44 2.05732 -0.00010 -0.00038 0.00626 0.00338 2.06069 R45 2.64992 -0.00001 -0.00112 -0.01380 -0.00995 2.63997 R46 2.88986 -0.00058 -0.00012 -0.02228 -0.01349 2.87637 R47 2.05971 0.00037 -0.00049 -0.01193 -0.00765 2.05207 R48 2.90989 0.00068 0.00045 -0.00238 -0.00098 2.90891 R49 2.91170 -0.00002 0.00073 0.00378 0.00300 2.91470 R50 2.07730 -0.00030 -0.00088 -0.00063 -0.00126 2.07604 R51 2.07614 -0.00026 -0.00077 -0.00150 -0.00167 2.07448 R52 2.06700 0.00052 0.00125 0.00410 0.00371 2.07072 R53 2.07337 -0.00020 -0.00066 -0.01012 -0.00674 2.06663 R54 2.07612 0.00014 0.00064 0.00103 0.00126 2.07738 R55 2.07503 0.00017 0.00059 -0.00095 0.00002 2.07505 R56 2.07426 -0.00006 0.00081 -0.01308 -0.00704 2.06722 R57 2.91407 -0.00012 -0.00127 0.01247 0.00621 2.92028 R58 2.91411 -0.00021 -0.00057 0.00679 0.00350 2.91762 R59 2.07658 -0.00029 -0.00104 0.01043 0.00522 2.08180 R60 2.07555 0.00010 -0.00003 0.00524 0.00312 2.07867 R61 2.07206 0.00008 -0.00102 0.00609 0.00263 2.07469 R62 2.07208 0.00044 0.00111 0.02375 0.01536 2.08744 R63 2.07618 -0.00005 0.00017 -0.00118 -0.00054 2.07564 R64 2.07529 0.00020 0.00078 0.00351 0.00289 2.07818 R65 2.67900 -0.00074 -0.00106 -0.00159 -0.00181 2.67719 R66 2.68713 -0.00055 -0.00146 -0.00592 -0.00497 2.68216 R67 2.65112 0.00063 0.00067 -0.00843 -0.00419 2.64693 R68 2.88161 0.00181 0.00243 -0.00630 -0.00135 2.88026 R69 2.05699 -0.00041 -0.00049 -0.00159 -0.00144 2.05555 R70 2.62912 0.00031 0.00049 0.00564 0.00385 2.63297 R71 2.05796 -0.00003 -0.00014 -0.00048 -0.00042 2.05753 R72 2.63031 0.00025 0.00034 0.00050 0.00041 2.63072 R73 2.05729 0.00002 -0.00006 -0.00047 -0.00034 2.05695 R74 2.64965 -0.00008 -0.00040 0.00262 0.00097 2.65062 R75 2.88878 0.00024 0.00062 0.00424 0.00317 2.89195 R76 2.07018 0.00022 0.00041 0.00973 0.00625 2.07643 R77 2.91337 0.00081 0.00135 -0.00269 -0.00027 2.91310 R78 2.90806 0.00107 0.00367 -0.01429 -0.00490 2.90316 R79 2.07634 -0.00046 -0.00069 -0.00148 -0.00157 2.07477 R80 2.07186 0.00005 -0.00025 -0.00494 -0.00321 2.06865 R81 2.07184 -0.00002 -0.00076 -0.00735 -0.00517 2.06667 R82 2.07295 -0.00023 -0.00055 -0.00287 -0.00227 2.07068 R83 2.07396 -0.00026 -0.00115 -0.00129 -0.00192 2.07204 R84 2.07640 -0.00014 -0.00043 0.00500 0.00257 2.07898 R85 2.06658 0.00014 -0.00002 -0.01003 -0.00604 2.06054 R86 2.90870 0.00018 -0.00005 -0.01445 -0.00872 2.89998 R87 2.91727 0.00000 0.00010 0.00633 0.00390 2.92117 R88 2.67386 -0.00118 -0.00125 0.00466 0.00148 2.67534 R89 2.68094 0.00008 0.00149 0.02342 0.01549 2.69643 R90 2.65347 -0.00010 0.00009 0.01385 0.00838 2.66186 R91 2.88270 -0.00085 -0.00224 -0.00121 -0.00297 2.87973 R92 2.05769 -0.00001 -0.00013 -0.00062 -0.00050 2.05718 R93 2.62809 -0.00012 -0.00057 -0.01491 -0.00947 2.61863 R94 2.05789 0.00003 0.00013 0.00072 0.00057 2.05845 R95 2.63483 0.00057 0.00110 0.00852 0.00628 2.64111 R96 2.05507 -0.00040 -0.00071 0.00121 0.00001 2.05508 R97 2.64719 0.00048 -0.00015 -0.01163 -0.00710 2.64009 R98 2.88599 0.00042 0.00018 -0.01568 -0.00923 2.87676 R99 2.06021 0.00010 -0.00058 -0.01138 -0.00741 2.05280 R100 2.90990 -0.00005 -0.00070 -0.00802 -0.00551 2.90439 R101 2.91407 -0.00002 -0.00040 0.01158 0.00655 2.92061 R102 2.07550 0.00015 0.00045 -0.00001 0.00044 2.07594 R103 2.07606 -0.00015 -0.00047 -0.00095 -0.00104 2.07502 R104 2.06933 0.00041 0.00074 0.00237 0.00216 2.07149 R105 2.07697 0.00007 0.00027 0.00236 0.00169 2.07866 R106 2.07659 -0.00001 0.00001 0.00114 0.00070 2.07728 R107 2.07504 0.00003 0.00021 0.00185 0.00132 2.07636 R108 2.07838 0.00015 0.00051 -0.00120 -0.00021 2.07817 R109 2.92026 -0.00008 -0.00082 0.00489 0.00212 2.92238 R110 2.90537 0.00018 0.00087 0.01656 0.01080 2.91617 R111 2.07633 0.00022 0.00067 0.00317 0.00257 2.07890 R112 2.07687 -0.00011 -0.00030 -0.00266 -0.00190 2.07497 R113 2.07542 0.00006 -0.00008 0.00296 0.00169 2.07712 R114 2.07355 0.00035 0.00101 -0.00285 -0.00070 2.07286 R115 2.07467 -0.00009 -0.00023 -0.00147 -0.00112 2.07355 R116 2.07630 -0.00017 -0.00047 0.00109 0.00018 2.07649 R117 2.07536 0.00009 0.00026 0.00220 0.00158 2.07695 R118 2.06886 -0.00013 0.00011 0.00454 0.00283 2.07168 R119 2.07598 0.00007 0.00018 0.00045 0.00045 2.07643 R120 2.07457 0.00003 0.00017 0.00254 0.00170 2.07627 R121 2.07660 -0.00001 -0.00001 0.00081 0.00047 2.07708 R122 2.07504 -0.00004 0.00003 0.00112 0.00071 2.07574 A1 2.01701 -0.00005 0.00123 0.16543 0.10033 2.11734 A2 1.62325 -0.00051 -0.00993 0.03845 0.01203 1.63528 A3 1.75521 -0.00146 -0.00046 0.00111 -0.00107 1.75413 A4 2.04005 -0.00165 0.00673 -0.13160 -0.07233 1.96773 A5 1.65774 0.00078 0.01011 -0.15730 -0.08517 1.57257 A6 1.71965 -0.00030 0.00240 0.03436 0.02036 1.74001 A7 1.67169 -0.00074 -0.01815 0.07700 0.02805 1.69974 A8 2.14750 0.00013 -0.00164 0.00488 0.00126 2.14875 A9 2.04189 -0.00024 0.00155 -0.03226 -0.01783 2.02406 A10 2.09320 0.00011 -0.00007 0.02681 0.01598 2.10918 A11 2.07224 0.00002 -0.00013 -0.02297 -0.01396 2.05827 A12 2.15690 0.00057 0.00197 0.01679 0.01194 2.16884 A13 2.05404 -0.00059 -0.00183 0.00631 0.00185 2.05589 A14 2.07618 0.00001 0.00022 0.01003 0.00599 2.08217 A15 2.12008 -0.00010 -0.00001 -0.00021 -0.00033 2.11975 A16 2.08684 0.00009 -0.00019 -0.00906 -0.00586 2.08099 A17 2.09900 0.00007 0.00055 -0.00113 -0.00011 2.09889 A18 2.08248 -0.00011 -0.00030 0.01340 0.00771 2.09020 A19 2.10122 0.00004 -0.00018 -0.01223 -0.00751 2.09371 A20 2.09209 -0.00011 -0.00052 -0.01668 -0.01054 2.08155 A21 2.11762 0.00004 0.00016 -0.00596 -0.00352 2.11410 A22 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0.00331 0.00148 -3.10318 D234 3.11257 -0.00001 0.00042 -0.01011 -0.00557 3.10700 D235 1.01369 0.00000 0.00053 -0.00417 -0.00188 1.01181 D236 -1.07283 -0.00004 0.00009 -0.01952 -0.01153 -1.08435 D237 -3.09566 0.00009 0.00604 0.06380 0.04424 -3.05142 D238 0.09222 -0.00052 0.00099 0.10615 0.06469 0.15691 D239 0.04884 -0.00029 -0.00353 0.09125 0.05116 0.10000 D240 -3.04646 -0.00091 -0.00859 0.13360 0.07161 -2.97485 D241 3.10491 -0.00013 -0.00664 -0.04950 -0.03632 3.06859 D242 -0.09338 -0.00010 0.00153 -0.02415 -0.01305 -0.10642 D243 -0.03948 0.00024 0.00257 -0.07572 -0.04274 -0.08222 D244 3.04542 0.00027 0.01073 -0.05037 -0.01947 3.02595 D245 3.13049 -0.00007 -0.00142 -0.02869 -0.01873 3.11176 D246 -0.02060 0.00016 0.00125 -0.04953 -0.02855 -0.04915 D247 -0.05404 0.00042 0.00313 -0.06702 -0.03710 -0.09114 D248 3.07806 0.00065 0.00580 -0.08786 -0.04692 3.03114 D249 -0.03541 0.00021 -0.00254 -0.08463 -0.05327 -0.08868 D250 -2.09169 0.00065 -0.00178 -0.09084 -0.05636 -2.14806 D251 2.00878 0.00021 -0.00555 -0.08236 -0.05487 1.95391 D252 -3.13137 -0.00037 -0.00748 -0.04360 -0.03364 3.11817 D253 1.09553 0.00006 -0.00672 -0.04981 -0.03673 1.05879 D254 -1.08719 -0.00037 -0.01049 -0.04133 -0.03524 -1.12243 D255 3.13836 -0.00012 -0.00231 -0.00007 -0.00239 3.13596 D256 -0.01703 0.00008 0.00209 -0.00848 -0.00307 -0.02009 D257 -0.01282 0.00011 0.00039 -0.02114 -0.01233 -0.02515 D258 3.11498 0.00031 0.00479 -0.02954 -0.01301 3.10197 D259 -3.12303 -0.00008 -0.00155 0.04159 0.02339 -3.09964 D260 0.02691 -0.00016 -0.00314 0.02494 0.01181 0.03872 D261 0.00479 0.00012 0.00285 0.03334 0.02282 0.02761 D262 -3.12845 0.00003 0.00125 0.01669 0.01123 -3.11722 D263 0.00122 0.00000 0.00082 0.01730 0.01129 0.01252 D264 -3.08496 0.00006 -0.00695 -0.00692 -0.01110 -3.09607 D265 -3.13199 -0.00009 -0.00077 0.00066 -0.00035 -3.13234 D266 0.06500 -0.00003 -0.00853 -0.02357 -0.02275 0.04226 D267 0.62217 -0.00004 -0.00306 0.22484 0.13188 0.75405 D268 -1.40384 -0.00016 -0.00543 0.17541 0.09967 -1.30416 D269 2.69514 0.00006 -0.00445 0.26520 0.15480 2.84993 D270 -2.57637 -0.00009 0.00493 0.25014 0.15504 -2.42132 D271 1.68081 -0.00021 0.00257 0.20071 0.12284 1.80365 D272 -0.50340 0.00001 0.00355 0.29050 0.17796 -0.32544 D273 -1.05817 -0.00019 -0.00029 -0.10548 -0.06359 -1.12176 D274 3.13899 -0.00025 -0.00100 -0.10453 -0.06373 3.07526 D275 1.04896 -0.00019 0.00025 -0.09618 -0.05749 0.99148 D276 -3.13356 0.00019 0.00107 -0.12442 -0.07356 3.07607 D277 1.06360 0.00014 0.00036 -0.12347 -0.07370 0.98990 D278 -1.02643 0.00020 0.00161 -0.11512 -0.06745 -1.09388 D279 1.12103 0.00000 0.00044 -0.13029 -0.07773 1.04330 D280 -0.96500 -0.00005 -0.00028 -0.12935 -0.07787 -1.04287 D281 -3.05503 0.00001 0.00098 -0.12099 -0.07162 -3.12665 D282 -0.98436 0.00000 -0.00136 0.07703 0.04491 -0.93945 D283 -3.07803 -0.00002 -0.00127 0.05932 0.03432 -3.04371 D284 1.11365 -0.00002 -0.00223 0.06069 0.03422 1.14786 D285 1.07760 -0.00003 -0.00432 0.07340 0.03975 1.11735 D286 -1.01606 -0.00005 -0.00422 0.05569 0.02916 -0.98690 D287 -3.10757 -0.00005 -0.00519 0.05707 0.02905 -3.07852 D288 3.10415 0.00010 -0.00305 0.05831 0.03193 3.13608 D289 1.01048 0.00008 -0.00296 0.04060 0.02135 1.03183 D290 -1.08103 0.00008 -0.00392 0.04197 0.02124 -1.05979 D291 -1.11437 -0.00032 -0.00045 0.00157 0.00058 -1.11379 D292 3.07301 -0.00022 0.00151 0.02366 0.01573 3.08873 D293 0.97081 -0.00025 0.00145 0.01828 0.01259 0.98340 D294 3.13496 -0.00008 -0.00091 -0.03946 -0.02470 3.11025 D295 1.03915 0.00002 0.00105 -0.01737 -0.00955 1.02959 D296 -1.06305 -0.00001 0.00099 -0.02275 -0.01269 -1.07574 D297 1.10805 0.00021 0.00177 -0.05340 -0.03025 1.07780 D298 -0.98776 0.00031 0.00373 -0.03131 -0.01510 -1.00286 D299 -3.08996 0.00028 0.00367 -0.03668 -0.01824 -3.10820 D300 -0.90989 -0.00009 0.00431 -0.33154 -0.19440 -1.10429 D301 -3.00757 -0.00003 0.00526 -0.32833 -0.19150 3.08411 D302 1.20038 0.00009 0.00723 -0.33488 -0.19353 1.00684 D303 1.17180 -0.00003 0.00320 -0.30255 -0.17828 0.99352 D304 -0.92588 0.00003 0.00415 -0.29933 -0.17538 -1.10126 D305 -3.00112 0.00015 0.00612 -0.30588 -0.17741 3.10466 D306 -3.08251 -0.00002 0.00270 -0.29315 -0.17343 3.02724 D307 1.10299 0.00005 0.00365 -0.28993 -0.17053 0.93246 D308 -0.97225 0.00016 0.00562 -0.29648 -0.17256 -1.14481 Item Value Threshold Converged? Maximum Force 0.003137 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 2.701213 0.001800 NO RMS Displacement 0.486343 0.001200 NO Predicted change in Energy=-7.797726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 15:55:08 2017, MaxMem= 2147483648 cpu: 233.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.24D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.827040 -0.359084 0.643775 2 33 0 -1.878390 0.051324 0.830524 3 32 0 -0.131990 -0.398205 -0.881064 4 6 0 3.382737 -1.558925 0.356219 5 6 0 3.276926 -2.828177 -0.263691 6 6 0 4.461788 -3.560758 -0.473833 7 1 0 4.411007 -4.520019 -0.983114 8 6 0 5.698781 -3.070572 -0.071122 9 1 0 6.605311 -3.641419 -0.266599 10 6 0 5.773010 -1.858315 0.617972 11 1 0 6.737858 -1.510879 0.980174 12 6 0 4.626841 -1.100467 0.872098 13 6 0 1.958426 -3.446644 -0.746058 14 1 0 1.121919 -2.898850 -0.294510 15 6 0 1.785844 -4.907011 -0.268306 16 1 0 2.469348 -5.596044 -0.778293 17 1 0 0.760221 -5.238890 -0.477684 18 1 0 1.963787 -4.979420 0.812212 19 6 0 1.809715 -3.352745 -2.275775 20 1 0 1.911080 -2.318215 -2.627117 21 1 0 0.819651 -3.716815 -2.583128 22 1 0 2.577729 -3.955014 -2.781360 23 6 0 4.735463 0.147276 1.755632 24 1 0 3.731578 0.540626 1.961299 25 6 0 5.527920 1.309470 1.129621 26 1 0 6.584952 1.048205 0.984524 27 1 0 5.487862 2.181333 1.797573 28 1 0 5.100772 1.597772 0.162561 29 6 0 5.336083 -0.243046 3.125384 30 1 0 4.731420 -1.016276 3.615771 31 1 0 5.391521 0.632992 3.786727 32 1 0 6.351778 -0.637139 2.990298 33 6 0 2.544562 1.358193 -0.111364 34 6 0 2.971340 1.490572 -1.465688 35 6 0 3.328517 2.762423 -1.936383 36 1 0 3.695562 2.856577 -2.956502 37 6 0 3.239524 3.896981 -1.130060 38 1 0 3.510210 4.875899 -1.522420 39 6 0 2.849941 3.749138 0.192615 40 1 0 2.776497 4.610995 0.856647 41 6 0 2.534768 2.496590 0.724996 42 6 0 3.235691 0.313622 -2.397614 43 1 0 2.760243 -0.563214 -1.968309 44 6 0 4.745235 0.020645 -2.468103 45 1 0 5.277213 0.866880 -2.923946 46 1 0 4.920917 -0.868079 -3.088098 47 1 0 5.158250 -0.164861 -1.470240 48 6 0 2.685171 0.515888 -3.824145 49 1 0 1.591947 0.536434 -3.844996 50 1 0 3.022808 -0.306123 -4.471263 51 1 0 3.062340 1.457421 -4.244878 52 6 0 2.228018 2.546358 2.215046 53 1 0 2.272792 1.554182 2.673583 54 6 0 0.804988 3.119075 2.402337 55 1 0 0.734645 4.118947 1.945259 56 1 0 0.538957 3.197619 3.466774 57 1 0 0.052727 2.488214 1.910954 58 6 0 3.319322 3.406557 2.887991 59 1 0 4.312503 2.956899 2.710242 60 1 0 3.151135 3.504277 3.969013 61 1 0 3.323455 4.412674 2.444020 62 6 0 -3.014229 1.649767 0.381449 63 6 0 -2.508110 2.812639 -0.249932 64 6 0 -3.407202 3.797394 -0.678694 65 1 0 -3.021917 4.668748 -1.203568 66 6 0 -4.778033 3.677140 -0.460375 67 1 0 -5.460709 4.441272 -0.828535 68 6 0 -5.262122 2.567846 0.227459 69 1 0 -6.328337 2.473986 0.425418 70 6 0 -4.398994 1.558704 0.679193 71 6 0 -1.035387 2.990812 -0.599832 72 1 0 -0.432044 2.334596 0.042595 73 6 0 -0.510991 4.421787 -0.368145 74 1 0 -1.040473 5.151949 -0.994200 75 1 0 0.548865 4.455317 -0.640022 76 1 0 -0.611098 4.713512 0.681098 77 6 0 -0.787193 2.625437 -2.071251 78 1 0 -1.078323 1.595471 -2.305984 79 1 0 0.276112 2.755414 -2.305233 80 1 0 -1.380495 3.303844 -2.702188 81 6 0 -5.031773 0.419648 1.481767 82 1 0 -4.288602 -0.362107 1.641489 83 6 0 -3.034471 -1.421975 0.043108 84 6 0 -3.589178 -1.361788 -1.258034 85 6 0 -4.466728 -2.383291 -1.671041 86 1 0 -4.914890 -2.321674 -2.661211 87 6 0 -4.746447 -3.465478 -0.851993 88 1 0 -5.430870 -4.246738 -1.180238 89 6 0 -4.130945 -3.562868 0.399005 90 1 0 -4.328875 -4.436943 1.015023 91 6 0 -3.270362 -2.565227 0.863685 92 6 0 -3.243823 -0.303322 -2.298522 93 1 0 -2.583933 0.430065 -1.843849 94 6 0 -4.461762 0.480072 -2.813395 95 1 0 -5.162803 -0.171130 -3.353083 96 1 0 -4.130768 1.266193 -3.504899 97 1 0 -4.990526 0.953140 -1.977789 98 6 0 -2.470967 -0.961369 -3.463987 99 1 0 -1.595854 -1.517682 -3.097046 100 1 0 -2.127230 -0.196433 -4.174668 101 1 0 -3.122044 -1.667699 -3.997352 102 6 0 -2.569837 -2.730092 2.205151 103 1 0 -2.591882 -1.760318 2.723261 104 6 0 -1.089777 -3.126354 1.995570 105 1 0 -1.032188 -4.110209 1.506750 106 1 0 -0.582314 -3.189267 2.967265 107 1 0 -0.543537 -2.407660 1.368466 108 6 0 -3.218259 -3.778364 3.133621 109 1 0 -4.239850 -3.501041 3.421112 110 1 0 -2.617239 -3.872178 4.046851 111 1 0 -3.252219 -4.759425 2.639866 112 6 0 -6.203627 -0.254506 0.755625 113 1 0 -6.532160 -1.143334 1.312415 114 1 0 -5.899493 -0.566287 -0.250427 115 1 0 -7.062511 0.425484 0.670247 116 6 0 -5.436374 0.945136 2.878084 117 1 0 -4.568850 1.389581 3.385077 118 1 0 -5.822198 0.122232 3.496213 119 1 0 -6.216599 1.713992 2.796411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753546 0.0426224 0.0359668 Leave Link 202 at Sat Oct 7 15:55:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11004.4108708745 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3416544243 Hartrees. Nuclear repulsion after empirical dispersion term = 11004.0692164503 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 15:55:08 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.61D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7420 NBFDU= 7420 S*AI*S= 14.8373384644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1601 1605 1609 1609 1612 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 16:02:34 2017, MaxMem= 2147483648 cpu: 3564.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 16:02:35 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.004648 -0.007440 0.025387 Ang= -3.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.22549934236 Leave Link 401 at Sat Oct 7 16:03:17 2017, MaxMem= 2147483648 cpu: 336.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.55303430945 DIIS: error= 9.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.55303430945 IErMin= 1 ErrMin= 9.58D-03 ErrMax= 9.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D+00 BMatP= 1.59D+00 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.422 Goal= None Shift= 0.000 Gap= 0.425 Goal= None Shift= 0.000 GapD= 0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.14D-04 MaxDP=3.33D-02 OVMax= 1.50D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.13D-04 CP: 9.92D-01 E= -8421.18792412101 Delta-E= -0.634889811561 Rises=F Damp=F DIIS: error= 9.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.18792412101 IErMin= 2 ErrMin= 9.78D-04 ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 1.59D+00 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: 0.122D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.121D-01 0.988D+00 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=4.55D-02 DE=-6.35D-01 OVMax= 2.48D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.28D-04 CP: 9.92D-01 9.50D-01 E= -8421.15024168898 Delta-E= 0.037682432037 Rises=F Damp=F DIIS: error= 3.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.18792412101 IErMin= 2 ErrMin= 9.78D-04 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 2.01D-02 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.121D-03 0.734D+00 0.266D+00 Coeff-En: 0.000D+00 0.823D+00 0.177D+00 Coeff: -0.185D-04 0.809D+00 0.191D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=3.57D-02 DE= 3.77D-02 OVMax= 2.05D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 5.92D-05 CP: 9.92D-01 9.76D-01 4.07D-01 E= -8421.19165398152 Delta-E= -0.041412292539 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19165398152 IErMin= 4 ErrMin= 5.28D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-03 BMatP= 2.01D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.132D-02 0.460D+00 0.814D-01 0.460D+00 Coeff-En: 0.000D+00 0.311D+00 0.000D+00 0.689D+00 Coeff: -0.131D-02 0.459D+00 0.809D-01 0.461D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=1.00D-02 DE=-4.14D-02 OVMax= 4.06D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 3.53D-05 CP: 9.92D-01 9.84D-01 3.47D-01 4.17D-01 E= -8421.19305528201 Delta-E= -0.001401300495 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19305528201 IErMin= 5 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 8.47D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: -0.946D-03 0.252D+00 0.171D-01 0.405D+00 0.327D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.322D+00 0.678D+00 Coeff: -0.941D-03 0.251D+00 0.170D-01 0.405D+00 0.329D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=8.55D-03 DE=-1.40D-03 OVMax= 4.48D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.92D-01 9.86D-01 2.93D-01 6.81D-01 3.82D-01 E= -8421.19408832184 Delta-E= -0.001033039833 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19408832184 IErMin= 6 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 3.41D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.446D-03 0.103D+00 0.104D-02 0.208D+00 0.248D+00 0.441D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.446D-03 0.103D+00 0.104D-02 0.208D+00 0.247D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=1.40D-03 DE=-1.03D-03 OVMax= 7.25D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 4.50D-06 CP: 9.92D-01 9.86D-01 3.01D-01 6.42D-01 4.88D-01 CP: 7.30D-01 E= -8421.19416498850 Delta-E= -0.000076666653 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19416498850 IErMin= 7 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 2.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.329D-01-0.236D-03 0.788D-01 0.126D+00 0.298D+00 Coeff-Com: 0.465D+00 Coeff: -0.167D-03 0.329D-01-0.236D-03 0.788D-01 0.126D+00 0.298D+00 Coeff: 0.465D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.54D-04 DE=-7.67D-05 OVMax= 1.71D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.19551081270 Delta-E= -0.001345824207 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19551081270 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-05 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.54D-04 DE=-1.35D-03 OVMax= 4.73D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -8421.19549800438 Delta-E= 0.000012808327 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.19551081270 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-05 BMatP= 5.30D-05 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: 0.577D+00 0.423D+00 Coeff-En: 0.698D+00 0.302D+00 Coeff: 0.640D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.49D-06 MaxDP=1.31D-03 DE= 1.28D-05 OVMax= 7.32D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 9.55D-01 E= -8421.19551300834 Delta-E= -0.000015003963 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.19551300834 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 5.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-01 0.359D+00 0.557D+00 Coeff: 0.834D-01 0.359D+00 0.557D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=1.02D-03 DE=-1.50D-05 OVMax= 5.72D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 9.97D-01 3.72D-01 E= -8421.19551690416 Delta-E= -0.000003895817 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.19551690416 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 3.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-02 0.259D+00 0.472D+00 0.264D+00 Coeff: 0.463D-02 0.259D+00 0.472D+00 0.264D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=5.81D-04 DE=-3.90D-06 OVMax= 3.17D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 9.89D-01 6.48D-01 2.77D-01 E= -8421.19552273229 Delta-E= -0.000005828137 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.19552273229 IErMin= 5 ErrMin= 8.21D-06 ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.155D+00 0.289D+00 0.199D+00 0.363D+00 Coeff: -0.552D-02 0.155D+00 0.289D+00 0.199D+00 0.363D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=9.49D-05 DE=-5.83D-06 OVMax= 5.96D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 9.93D-01 6.07D-01 3.76D-01 7.12D-01 E= -8421.19552297353 Delta-E= -0.000000241234 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.19552297353 IErMin= 6 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 8.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.688D-01 0.127D+00 0.101D+00 0.248D+00 0.460D+00 Coeff: -0.409D-02 0.688D-01 0.127D+00 0.101D+00 0.248D+00 0.460D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=3.37D-05 DE=-2.41D-07 OVMax= 1.31D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 9.93D-01 6.14D-01 3.69D-01 7.83D-01 CP: 7.30D-01 E= -8421.19552299031 Delta-E= -0.000000016786 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.19552299031 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.553D-02 0.703D-02 0.181D-01 0.775D-01 0.374D+00 Coeff-Com: 0.519D+00 Coeff: -0.126D-02 0.553D-02 0.703D-02 0.181D-01 0.775D-01 0.374D+00 Coeff: 0.519D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=1.03D-05 DE=-1.68D-08 OVMax= 2.50D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.47D-08 CP: 1.00D+00 9.94D-01 6.13D-01 3.75D-01 7.96D-01 CP: 8.61D-01 8.76D-01 E= -8421.19552299631 Delta-E= -0.000000005995 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.19552299631 IErMin= 8 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03-0.746D-02-0.166D-01-0.420D-02 0.259D-02 0.159D+00 Coeff-Com: 0.326D+00 0.540D+00 Coeff: -0.165D-03-0.746D-02-0.166D-01-0.420D-02 0.259D-02 0.159D+00 Coeff: 0.326D+00 0.540D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=7.11D-06 DE=-6.00D-09 OVMax= 1.13D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 9.94D-01 6.12D-01 3.79D-01 8.06D-01 CP: 9.01D-01 9.48D-01 9.27D-01 E= -8421.19552299706 Delta-E= -0.000000000757 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.19552299706 IErMin= 9 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.785D-02-0.162D-01-0.907D-02-0.264D-01 0.266D-02 Coeff-Com: 0.832D-01 0.419D+00 0.555D+00 Coeff: 0.282D-03-0.785D-02-0.162D-01-0.907D-02-0.264D-01 0.266D-02 Coeff: 0.832D-01 0.419D+00 0.555D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.63D-06 DE=-7.57D-10 OVMax= 1.39D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 9.94D-01 6.13D-01 3.80D-01 8.17D-01 CP: 9.01D-01 1.00D+00 1.06D+00 9.12D-01 E= -8421.19552299753 Delta-E= -0.000000000466 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.19552299753 IErMin=10 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.221D-02-0.450D-02-0.361D-02-0.176D-01-0.452D-01 Coeff-Com: -0.537D-01 0.717D-01 0.324D+00 0.731D+00 Coeff: 0.204D-03-0.221D-02-0.450D-02-0.361D-02-0.176D-01-0.452D-01 Coeff: -0.537D-01 0.717D-01 0.324D+00 0.731D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.83D-06 DE=-4.66D-10 OVMax= 5.86D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 6.54D-09 CP: 1.00D+00 9.94D-01 6.12D-01 3.81D-01 8.18D-01 CP: 9.13D-01 1.02D+00 1.12D+00 1.12D+00 1.16D+00 E= -8421.19552299827 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.19552299827 IErMin=11 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-04 0.374D-03 0.824D-03-0.308D-03-0.604D-02-0.325D-01 Coeff-Com: -0.592D-01-0.484D-01 0.101D+00 0.525D+00 0.519D+00 Coeff: 0.823D-04 0.374D-03 0.824D-03-0.308D-03-0.604D-02-0.325D-01 Coeff: -0.592D-01-0.484D-01 0.101D+00 0.525D+00 0.519D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=6.31D-07 DE=-7.42D-10 OVMax= 3.35D-06 SCF Done: E(UB97D) = -8421.19552300 A.U. after 18 cycles NFock= 18 Conv=0.50D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 = 0.000000000000E+00 KE= 8.403948508081D+03 PE=-4.201538409817D+04 EE= 1.418617085064D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0070, after 2.0000 Leave Link 502 at Sat Oct 7 16:21:40 2017, MaxMem= 2147483648 cpu: 8802.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 16:21:42 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 16:21:42 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 16:23:38 2017, MaxMem= 2147483648 cpu: 929.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.83810585D-01 1.05755488D-03-1.33050870D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000826661 -0.006306949 0.003216961 2 33 0.002658385 0.001115658 -0.001480246 3 32 -0.009045096 0.005172684 0.001702478 4 6 0.000982254 0.002893727 -0.000823588 5 6 -0.002948488 0.001270435 -0.002645433 6 6 0.003836323 -0.001572972 -0.001807581 7 1 0.000848888 0.001205238 0.000098718 8 6 -0.001026686 -0.002104775 0.001381107 9 1 0.000102142 0.000189424 0.000086981 10 6 -0.001603457 0.001341408 -0.000199776 11 1 -0.000039651 -0.001219024 0.000587029 12 6 0.006432076 -0.001400633 -0.000501876 13 6 -0.001640431 0.000142758 0.003578063 14 1 -0.000435448 -0.002736313 -0.000838086 15 6 0.000955754 -0.001907232 0.000907531 16 1 -0.001411819 -0.000493893 -0.000661996 17 1 0.000000349 0.000052000 -0.000154262 18 1 0.000192322 0.000699245 -0.000072532 19 6 0.000903380 -0.001591860 -0.000933122 20 1 0.000529696 0.000669195 0.000463525 21 1 -0.000457352 0.000506108 0.000036826 22 1 -0.000245334 0.000351079 0.000847134 23 6 -0.004244555 -0.000784606 0.004194140 24 1 -0.006175155 0.004719258 -0.001598759 25 6 -0.003293903 0.001524248 -0.004257266 26 1 -0.000770371 0.001790750 -0.000238759 27 1 -0.004083897 0.002560379 -0.003953465 28 1 -0.001630390 -0.000782774 0.001392635 29 6 -0.000323085 -0.000870428 -0.000759336 30 1 0.000097252 0.000248581 -0.000146053 31 1 0.000290984 -0.000128586 -0.000521495 32 1 -0.000159394 -0.000254643 0.001554578 33 6 0.000438923 -0.000807919 -0.002410419 34 6 -0.003438574 -0.003326193 0.003240294 35 6 0.000490223 -0.000269844 0.000318679 36 1 0.000225862 -0.001487352 0.001113327 37 6 -0.001637926 0.000168035 -0.001436347 38 1 0.000818505 -0.000014982 -0.000420517 39 6 0.001707837 -0.003587653 -0.009221823 40 1 0.000405309 -0.000789923 -0.010906538 41 6 0.001477486 0.000030813 -0.002454413 42 6 0.002952973 -0.000520670 -0.000772667 43 1 0.001223111 0.004216567 0.000605302 44 6 -0.002090245 -0.000027205 0.001428423 45 1 -0.000210829 -0.000494996 0.000408867 46 1 -0.000419429 0.000515101 0.000031496 47 1 0.000144271 -0.000662122 -0.001850355 48 6 -0.001564120 0.000642650 0.001149608 49 1 0.003047483 -0.000858509 0.001415839 50 1 0.000273339 -0.000385498 0.000437718 51 1 0.000886572 0.002542677 -0.002767616 52 6 0.003197602 -0.001477220 -0.000882712 53 1 0.003197178 0.002763186 -0.001429990 54 6 -0.000302868 -0.001843525 0.005547809 55 1 -0.004013306 0.003562045 0.004727385 56 1 -0.001005344 -0.000440289 -0.000186000 57 1 -0.002717794 0.000176387 0.002675008 58 6 -0.000547165 0.000385396 0.008242414 59 1 0.009233477 -0.002795808 0.005312578 60 1 0.000241723 0.001267379 0.000123061 61 1 -0.003626632 0.002129861 0.010512776 62 6 0.002024610 0.003906013 -0.003458292 63 6 -0.002293533 0.002391819 -0.002322066 64 6 0.001624098 -0.001060054 0.001020654 65 1 0.001039689 0.000323199 0.000115006 66 6 -0.000710416 0.000506491 -0.000647759 67 1 0.000215234 -0.000167139 0.000442527 68 6 -0.000597563 -0.001727286 0.002140756 69 1 0.000028299 -0.000552452 0.000180404 70 6 0.002138785 0.003821121 -0.003189741 71 6 -0.000768081 -0.002475696 0.000866405 72 1 0.001440798 0.000494074 -0.005177205 73 6 0.001569128 0.000514946 -0.000779321 74 1 -0.000609511 -0.000084345 0.000436323 75 1 0.000086291 -0.000271371 0.000660873 76 1 0.003809991 -0.001445658 -0.001229074 77 6 0.001842404 -0.004105013 -0.002592919 78 1 0.000280098 -0.003183245 -0.001392252 79 1 -0.000836568 0.001309441 -0.001313631 80 1 -0.000878321 0.000325837 -0.001346282 81 6 -0.000917047 -0.004081984 0.003946933 82 1 0.000810395 -0.001706788 0.002341465 83 6 -0.002302110 0.002907651 -0.001758466 84 6 0.001811338 0.000715525 0.000708140 85 6 -0.002371928 -0.002093948 0.000111454 86 1 -0.000178295 -0.000226761 -0.000122710 87 6 0.000083113 0.002205645 0.001850685 88 1 0.000007570 -0.000247578 -0.000344789 89 6 0.001277113 0.001838640 -0.002620519 90 1 0.001483332 -0.001015928 -0.001967378 91 6 0.001037512 -0.003629164 -0.002502173 92 6 -0.001015846 0.001412571 -0.000250755 93 1 0.000290002 -0.001559541 0.002513629 94 6 0.001266059 -0.000002038 0.001108495 95 1 -0.000134386 0.000676714 0.000205146 96 1 0.000035288 -0.000055797 -0.000039851 97 1 0.000135921 -0.000292337 -0.000967857 98 6 0.001267343 -0.000252041 -0.000517937 99 1 0.000917624 -0.000224706 -0.000181431 100 1 0.000238373 0.000156204 0.000037717 101 1 -0.000580675 -0.000334165 -0.000611546 102 6 -0.001499952 0.005473996 0.002545437 103 1 -0.000202622 -0.000114480 0.000638950 104 6 -0.001329850 -0.000560228 -0.001079293 105 1 0.000341271 -0.000545633 0.000389762 106 1 -0.000940496 -0.000058717 -0.000027073 107 1 0.001020698 0.001050561 0.000368591 108 6 0.000082727 -0.002971977 0.000501111 109 1 0.001133889 -0.000014129 -0.001117479 110 1 0.000135735 0.000567931 0.000156751 111 1 -0.002044153 -0.000110564 0.003590939 112 6 0.002131759 0.000157636 -0.000823509 113 1 -0.000465677 -0.000797527 -0.000271471 114 1 0.000913907 0.000763529 0.001754457 115 1 0.000032475 0.000029963 -0.000314357 116 6 -0.000445063 0.001126734 -0.000932200 117 1 0.000629578 0.000378677 0.000185261 118 1 0.000365087 0.000015931 0.000113789 119 1 0.000064964 -0.000010434 -0.000037584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010906538 RMS 0.002204154 Leave Link 716 at Sat Oct 7 16:23:38 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066160677 RMS 0.008125304 Search for a local minimum. Step number 52 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81253D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 52 50 DE= 3.05D-02 DEPred=-7.80D-04 R=-3.91D+01 Trust test=-3.91D+01 RLast= 1.97D+00 DXMaxT set to 5.33D-02 ITU= -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97679. Iteration 1 RMS(Cart)= 0.40364250 RMS(Int)= 0.03191959 Iteration 2 RMS(Cart)= 0.20521508 RMS(Int)= 0.00684923 Iteration 3 RMS(Cart)= 0.01417733 RMS(Int)= 0.00005722 Iteration 4 RMS(Cart)= 0.00014225 RMS(Int)= 0.00001142 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001142 ITry= 1 IFail=0 DXMaxC= 3.13D+00 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69188 0.01171 0.08329 0.00000 0.08329 4.77517 R2 3.75219 0.01644 0.03162 0.00000 0.03162 3.78381 R3 3.79553 -0.00429 0.00063 0.00000 0.00063 3.79617 R4 4.69836 0.00167 0.02250 0.00000 0.02250 4.72086 R5 3.80151 0.01494 -0.00455 0.00000 -0.00455 3.79696 R6 3.83905 0.00192 -0.03940 0.00000 -0.03940 3.79965 R7 2.67681 0.00078 0.00188 0.00000 0.00188 2.67869 R8 2.68854 0.01492 -0.00590 0.00000 -0.00590 2.68263 R9 2.66226 -0.00680 -0.01127 0.00000 -0.01127 2.65099 R10 2.89913 -0.00464 -0.01489 0.00000 -0.01489 2.88424 R11 2.05462 0.00087 0.00201 0.00000 0.00201 2.05663 R12 2.62707 -0.00563 0.00512 0.00000 0.00512 2.63219 R13 2.05787 -0.00005 -0.00011 0.00000 -0.00011 2.05777 R14 2.63881 -0.00521 -0.00826 0.00000 -0.00826 2.63055 R15 2.05523 0.00083 0.00206 0.00000 0.00206 2.05729 R16 2.64063 0.00383 0.00864 0.00000 0.00864 2.64926 R17 2.89646 -0.01094 -0.00847 0.00000 -0.00847 2.88799 R18 2.07330 0.00006 -0.00178 0.00000 -0.00178 2.07151 R19 2.92188 -0.00153 -0.00768 0.00000 -0.00768 2.91420 R20 2.90979 -0.00029 0.00339 0.00000 0.00339 2.91318 R21 2.07184 0.00115 0.00307 0.00000 0.00307 2.07491 R22 2.07516 0.00006 0.00035 0.00000 0.00035 2.07551 R23 2.07391 -0.00007 -0.00001 0.00000 -0.00001 2.07389 R24 2.07351 -0.00069 -0.00051 0.00000 -0.00051 2.07300 R25 2.07633 -0.00011 -0.00039 0.00000 -0.00039 2.07594 R26 2.07714 -0.00011 -0.00057 0.00000 -0.00057 2.07657 R27 2.07424 -0.00694 -0.00694 0.00000 -0.00694 2.06730 R28 2.90955 0.00137 -0.00102 0.00000 -0.00102 2.90853 R29 2.92103 -0.00003 -0.00580 0.00000 -0.00580 2.91523 R30 2.07580 0.00081 0.00071 0.00000 0.00071 2.07652 R31 2.07690 -0.00523 -0.00138 0.00000 -0.00138 2.07553 R32 2.07076 -0.00182 -0.00212 0.00000 -0.00212 2.06864 R33 2.07352 0.00018 0.00076 0.00000 0.00076 2.07429 R34 2.07689 -0.00020 -0.00030 0.00000 -0.00030 2.07659 R35 2.07457 -0.00013 0.00051 0.00000 0.00051 2.07508 R36 2.69500 -0.00764 -0.01270 0.00000 -0.01271 2.68229 R37 2.66950 0.00710 0.01091 0.00000 0.01092 2.68042 R38 2.65016 -0.00083 -0.00018 0.00000 -0.00020 2.64996 R39 2.88056 0.00204 0.00176 0.00000 0.00176 2.88232 R40 2.05644 -0.00082 0.00103 0.00000 0.00103 2.05747 R41 2.63568 0.00065 -0.00272 0.00000 -0.00273 2.63295 R42 2.05754 0.00013 0.00017 0.00000 0.00017 2.05772 R43 2.62059 0.00473 0.00960 0.00000 0.00960 2.63020 R44 2.06069 -0.00635 -0.00367 0.00000 -0.00367 2.05702 R45 2.63997 0.01380 0.00860 0.00000 0.00862 2.64859 R46 2.87637 0.03490 0.01306 0.00000 0.01306 2.88943 R47 2.05207 0.00430 0.00698 0.00000 0.00698 2.05905 R48 2.90891 0.00259 0.00140 0.00000 0.00140 2.91031 R49 2.91470 0.00074 -0.00220 0.00000 -0.00220 2.91250 R50 2.07604 0.00033 0.00035 0.00000 0.00035 2.07639 R51 2.07448 0.00050 0.00086 0.00000 0.00086 2.07534 R52 2.07072 -0.00178 -0.00238 0.00000 -0.00238 2.06833 R53 2.06663 0.00282 0.00592 0.00000 0.00592 2.07255 R54 2.07738 -0.00064 -0.00059 0.00000 -0.00059 2.07678 R55 2.07505 -0.00147 0.00057 0.00000 0.00057 2.07562 R56 2.06722 0.00106 0.00768 0.00000 0.00768 2.07490 R57 2.92028 -0.00595 -0.00733 0.00000 -0.00733 2.91295 R58 2.91762 0.00682 -0.00399 0.00000 -0.00399 2.91363 R59 2.08180 -0.00606 -0.00613 0.00000 -0.00613 2.07567 R60 2.07867 -0.00040 -0.00307 0.00000 -0.00307 2.07560 R61 2.07469 -0.00258 -0.00359 0.00000 -0.00359 2.07110 R62 2.08744 -0.01048 -0.01390 0.00000 -0.01390 2.07354 R63 2.07564 0.00013 0.00070 0.00000 0.00070 2.07634 R64 2.07818 -0.00657 -0.00204 0.00000 -0.00204 2.07614 R65 2.67719 0.01740 0.00071 0.00000 0.00071 2.67790 R66 2.68216 0.00928 0.00340 0.00000 0.00339 2.68555 R67 2.64693 0.00363 0.00477 0.00000 0.00476 2.65169 R68 2.88026 0.00076 0.00373 0.00000 0.00373 2.88399 R69 2.05555 -0.00048 0.00093 0.00000 0.00093 2.05647 R70 2.63297 -0.00478 -0.00327 0.00000 -0.00327 2.62970 R71 2.05753 0.00013 0.00028 0.00000 0.00028 2.05781 R72 2.63072 -0.00649 -0.00006 0.00000 -0.00006 2.63066 R73 2.05695 -0.00011 0.00027 0.00000 0.00027 2.05722 R74 2.65062 -0.00192 -0.00135 0.00000 -0.00135 2.64927 R75 2.89195 0.00019 -0.00247 0.00000 -0.00247 2.88948 R76 2.07643 -0.00357 -0.00569 0.00000 -0.00569 2.07073 R77 2.91310 0.00050 0.00160 0.00000 0.00160 2.91470 R78 2.90316 0.00547 0.00844 0.00000 0.00844 2.91160 R79 2.07477 -0.00058 0.00085 0.00000 0.00085 2.07563 R80 2.06865 -0.00019 0.00289 0.00000 0.00289 2.07155 R81 2.06667 -0.00047 0.00430 0.00000 0.00430 2.07097 R82 2.07068 -0.00273 0.00167 0.00000 0.00167 2.07235 R83 2.07204 0.00062 0.00073 0.00000 0.00073 2.07277 R84 2.07898 -0.00005 -0.00294 0.00000 -0.00294 2.07604 R85 2.06054 -0.00138 0.00588 0.00000 0.00588 2.06642 R86 2.89998 0.00164 0.00847 0.00000 0.00847 2.90845 R87 2.92117 -0.00079 -0.00371 0.00000 -0.00371 2.91746 R88 2.67534 -0.00128 -0.00269 0.00000 -0.00269 2.67266 R89 2.69643 0.00101 -0.01365 0.00000 -0.01365 2.68278 R90 2.66186 -0.00241 -0.00810 0.00000 -0.00810 2.65376 R91 2.87973 -0.00057 0.00067 0.00000 0.00067 2.88040 R92 2.05718 0.00003 0.00036 0.00000 0.00036 2.05754 R93 2.61863 0.00078 0.00868 0.00000 0.00868 2.62731 R94 2.05845 -0.00010 -0.00042 0.00000 -0.00042 2.05803 R95 2.64111 -0.00120 -0.00504 0.00000 -0.00504 2.63606 R96 2.05508 -0.00196 -0.00072 0.00000 -0.00072 2.05436 R97 2.64009 0.00397 0.00679 0.00000 0.00679 2.64688 R98 2.87676 0.00689 0.00919 0.00000 0.00919 2.88595 R99 2.05280 0.00217 0.00666 0.00000 0.00666 2.05946 R100 2.90439 0.00099 0.00469 0.00000 0.00469 2.90908 R101 2.92061 -0.00021 -0.00679 0.00000 -0.00679 2.91382 R102 2.07594 0.00031 0.00002 0.00000 0.00002 2.07595 R103 2.07502 0.00007 0.00055 0.00000 0.00055 2.07557 R104 2.07149 -0.00061 -0.00137 0.00000 -0.00137 2.07012 R105 2.07866 -0.00096 -0.00138 0.00000 -0.00138 2.07728 R106 2.07728 -0.00017 -0.00067 0.00000 -0.00067 2.07661 R107 2.07636 -0.00021 -0.00108 0.00000 -0.00108 2.07528 R108 2.07817 0.00038 0.00071 0.00000 0.00071 2.07888 R109 2.92238 0.00094 -0.00288 0.00000 -0.00288 2.91950 R110 2.91617 -0.00029 -0.00969 0.00000 -0.00969 2.90648 R111 2.07890 -0.00073 -0.00185 0.00000 -0.00185 2.07705 R112 2.07497 0.00045 0.00155 0.00000 0.00155 2.07653 R113 2.07712 -0.00133 -0.00174 0.00000 -0.00174 2.07538 R114 2.07286 0.00075 0.00169 0.00000 0.00169 2.07454 R115 2.07355 0.00004 0.00086 0.00000 0.00086 2.07441 R116 2.07649 -0.00152 -0.00064 0.00000 -0.00064 2.07584 R117 2.07695 -0.00087 -0.00129 0.00000 -0.00129 2.07566 R118 2.07168 -0.00178 -0.00266 0.00000 -0.00266 2.06903 R119 2.07643 0.00003 -0.00026 0.00000 -0.00026 2.07617 R120 2.07627 -0.00056 -0.00149 0.00000 -0.00149 2.07478 R121 2.07708 0.00013 -0.00048 0.00000 -0.00048 2.07660 R122 2.07574 0.00006 -0.00066 0.00000 -0.00066 2.07509 A1 2.11734 -0.05408 -0.09678 0.00000 -0.09677 2.02057 A2 1.63528 0.01278 -0.02162 0.00000 -0.02159 1.61369 A3 1.75413 0.04207 0.00060 0.00000 0.00063 1.75477 A4 1.96773 0.01529 0.07734 0.00000 0.07736 2.04508 A5 1.57257 0.01035 0.09324 0.00000 0.09328 1.66585 A6 1.74001 -0.01997 -0.01750 0.00000 -0.01743 1.72259 A7 1.69974 0.04222 -0.04544 0.00000 -0.04544 1.65430 A8 2.14875 -0.05192 -0.00286 0.00000 -0.00286 2.14589 A9 2.02406 0.06616 0.01896 0.00000 0.01896 2.04302 A10 2.10918 -0.01429 -0.01568 0.00000 -0.01568 2.09350 A11 2.05827 0.01422 0.01351 0.00000 0.01351 2.07178 A12 2.16884 -0.01102 -0.00970 0.00000 -0.00970 2.15914 A13 2.05589 -0.00319 -0.00363 0.00000 -0.00363 2.05226 A14 2.08217 -0.00014 -0.00564 0.00000 -0.00563 2.07653 A15 2.11975 -0.00177 0.00031 0.00000 0.00032 2.12007 A16 2.08099 0.00193 0.00553 0.00000 0.00554 2.08652 A17 2.09889 0.00137 0.00065 0.00000 0.00065 2.09955 A18 2.09020 -0.00302 -0.00783 0.00000 -0.00783 2.08237 A19 2.09371 0.00166 0.00716 0.00000 0.00716 2.10087 A20 2.08155 -0.00286 0.00977 0.00000 0.00977 2.09132 A21 2.11410 0.00796 0.00360 0.00000 0.00360 2.11770 A22 2.08731 -0.00508 -0.01317 0.00000 -0.01317 2.07415 A23 2.06753 -0.00291 0.00720 0.00000 0.00720 2.07473 A24 2.13331 0.03931 0.02922 0.00000 0.02922 2.16253 A25 2.08083 -0.03628 -0.03598 0.00000 -0.03598 2.04484 A26 1.90137 -0.00055 -0.00352 0.00000 -0.00352 1.89784 A27 1.96009 -0.00069 -0.00070 0.00000 -0.00070 1.95939 A28 1.95065 0.00088 -0.00546 0.00000 -0.00546 1.94519 A29 1.83310 0.00146 0.01456 0.00000 0.01456 1.84766 A30 1.88052 -0.00063 -0.00226 0.00000 -0.00226 1.87825 A31 1.93241 -0.00045 -0.00162 0.00000 -0.00162 1.93079 A32 1.96088 -0.00169 -0.01292 0.00000 -0.01292 1.94796 A33 1.90793 0.00013 0.00398 0.00000 0.00398 1.91191 A34 1.92670 0.00127 0.00860 0.00000 0.00860 1.93529 A35 1.87930 0.00066 0.00319 0.00000 0.00319 1.88249 A36 1.89170 0.00005 -0.00346 0.00000 -0.00346 1.88824 A37 1.89570 -0.00040 0.00074 0.00000 0.00074 1.89645 A38 1.94623 0.00012 -0.00108 0.00000 -0.00108 1.94516 A39 1.92274 0.00000 0.00311 0.00000 0.00311 1.92584 A40 1.93485 -0.00131 -0.01077 0.00000 -0.01077 1.92408 A41 1.88187 0.00013 0.00560 0.00000 0.00560 1.88747 A42 1.88050 0.00083 0.00564 0.00000 0.00564 1.88614 A43 1.89587 0.00029 -0.00214 0.00000 -0.00214 1.89373 A44 1.91232 0.00171 -0.01411 0.00000 -0.01411 1.89820 A45 2.00048 -0.01450 -0.03472 0.00000 -0.03472 1.96576 A46 1.91005 0.00833 0.01969 0.00000 0.01968 1.92974 A47 1.85086 0.00823 0.01838 0.00000 0.01838 1.86924 A48 1.85441 -0.00426 0.00359 0.00000 0.00359 1.85800 A49 1.92934 0.00103 0.00890 0.00000 0.00889 1.93823 A50 1.94922 -0.00385 -0.01763 0.00000 -0.01763 1.93159 A51 1.91021 0.00395 0.00904 0.00000 0.00904 1.91925 A52 1.93562 0.00215 0.00173 0.00000 0.00173 1.93735 A53 1.87972 -0.00089 0.00647 0.00000 0.00647 1.88619 A54 1.89769 0.00000 -0.00159 0.00000 -0.00159 1.89611 A55 1.88960 -0.00141 0.00250 0.00000 0.00250 1.89210 A56 1.93891 -0.00048 -0.00372 0.00000 -0.00372 1.93519 A57 1.93003 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-0.00007 -0.11744 0.00000 -0.11743 1.68622 D272 -0.32544 -0.00169 -0.17031 0.00000 -0.17031 -0.49575 D273 -1.12176 -0.00088 0.06183 0.00000 0.06183 -1.05993 D274 3.07526 -0.00073 0.06126 0.00000 0.06126 3.13652 D275 0.99148 -0.00087 0.05641 0.00000 0.05641 1.04788 D276 3.07607 0.00064 0.07292 0.00000 0.07292 -3.13420 D277 0.98990 0.00079 0.07234 0.00000 0.07234 1.06224 D278 -1.09388 0.00064 0.06749 0.00000 0.06749 -1.02639 D279 1.04330 0.00050 0.07636 0.00000 0.07636 1.11966 D280 -1.04287 0.00065 0.07578 0.00000 0.07578 -0.96708 D281 -3.12665 0.00051 0.07093 0.00000 0.07093 -3.05571 D282 -0.93945 -0.00081 -0.04522 0.00000 -0.04522 -0.98467 D283 -3.04371 -0.00068 -0.03478 0.00000 -0.03478 -3.07849 D284 1.14786 -0.00059 -0.03564 0.00000 -0.03564 1.11223 D285 1.11735 0.00014 -0.04311 0.00000 -0.04312 1.07423 D286 -0.98690 0.00028 -0.03268 0.00000 -0.03268 -1.01958 D287 -3.07852 0.00036 -0.03354 0.00000 -0.03354 -3.11206 D288 3.13608 0.00043 -0.03423 0.00000 -0.03423 3.10185 D289 1.03183 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0.17020 0.00000 0.17020 1.10267 D308 -1.14481 0.00143 0.17414 0.00000 0.17415 -0.97066 Item Value Threshold Converged? Maximum Force 0.066161 0.000450 NO RMS Force 0.008125 0.000300 NO Maximum Displacement 3.127664 0.001800 NO RMS Displacement 0.560340 0.001200 NO Predicted change in Energy=-1.080008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 16:23:45 2017, MaxMem= 2147483648 cpu: 45.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.27D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.890299 -0.435372 0.731080 2 33 0 -1.780684 -0.015738 0.567023 3 32 0 0.061458 -0.640246 -1.000578 4 6 0 3.618996 -1.340849 0.282803 5 6 0 3.694218 -2.499910 -0.529743 6 6 0 4.958492 -3.009862 -0.860685 7 1 0 5.022262 -3.879751 -1.511583 8 6 0 6.126689 -2.436300 -0.364203 9 1 0 7.098366 -2.845040 -0.637203 10 6 0 6.037547 -1.359000 0.512849 11 1 0 6.942893 -0.936844 0.945677 12 6 0 4.798602 -0.803049 0.861191 13 6 0 2.471585 -3.232528 -1.075586 14 1 0 1.577419 -2.851723 -0.568530 15 6 0 2.514399 -4.744625 -0.775777 16 1 0 3.331872 -5.240858 -1.315298 17 1 0 1.570901 -5.208926 -1.092831 18 1 0 2.652090 -4.926886 0.297644 19 6 0 2.292954 -2.983297 -2.586370 20 1 0 2.187854 -1.913846 -2.806840 21 1 0 1.395363 -3.498384 -2.954892 22 1 0 3.163861 -3.361350 -3.139651 23 6 0 4.803966 0.315943 1.902053 24 1 0 3.771488 0.621460 2.095470 25 6 0 5.563777 1.566058 1.423710 26 1 0 6.619617 1.328893 1.232881 27 1 0 5.524026 2.347040 2.194941 28 1 0 5.123182 1.965165 0.504522 29 6 0 5.367202 -0.195105 3.244226 30 1 0 4.802498 -1.067018 3.598831 31 1 0 5.305851 0.597209 4.003184 32 1 0 6.420498 -0.488082 3.141672 33 6 0 2.312344 1.451992 0.187763 34 6 0 2.947857 1.781414 -1.037932 35 6 0 3.263263 3.123930 -1.292123 36 1 0 3.761874 3.377270 -2.226264 37 6 0 2.955270 4.130766 -0.379601 38 1 0 3.221712 5.165073 -0.591531 39 6 0 2.278096 3.805553 0.792102 40 1 0 2.000870 4.592153 1.491602 41 6 0 1.930195 2.480249 1.086959 42 6 0 3.292270 0.766715 -2.123372 43 1 0 2.973775 -0.219825 -1.787912 44 6 0 4.808024 0.689279 -2.384726 45 1 0 5.190511 1.650971 -2.753734 46 1 0 5.016484 -0.075903 -3.144418 47 1 0 5.348744 0.423043 -1.471103 48 6 0 2.526146 1.061745 -3.427745 49 1 0 1.443654 1.015662 -3.257617 50 1 0 2.789986 0.317915 -4.192519 51 1 0 2.775989 2.057281 -3.818773 52 6 0 1.149039 2.227015 2.376754 53 1 0 0.869829 1.165835 2.415758 54 6 0 -0.164763 3.032462 2.412855 55 1 0 0.033598 4.112767 2.421142 56 1 0 -0.731989 2.783613 3.319895 57 1 0 -0.791937 2.806999 1.542802 58 6 0 2.011589 2.521511 3.620340 59 1 0 2.919519 1.905392 3.627986 60 1 0 1.443263 2.314586 4.537641 61 1 0 2.316224 3.576958 3.636111 62 6 0 -2.994524 1.483768 0.005587 63 6 0 -2.607206 2.515576 -0.885192 64 6 0 -3.577647 3.431558 -1.319051 65 1 0 -3.289006 4.203236 -2.030010 66 6 0 -4.888768 3.378376 -0.855785 67 1 0 -5.628195 4.093541 -1.212981 68 6 0 -5.235480 2.422207 0.094708 69 1 0 -6.245040 2.405782 0.501704 70 6 0 -4.306106 1.477789 0.552705 71 6 0 -1.187940 2.707805 -1.412303 72 1 0 -0.509229 2.043869 -0.865236 73 6 0 -0.676448 4.143546 -1.175658 74 1 0 -1.232441 4.869913 -1.783677 75 1 0 0.383499 4.201535 -1.449220 76 1 0 -0.776039 4.428247 -0.122074 77 6 0 -1.091509 2.353680 -2.908702 78 1 0 -1.295757 1.290644 -3.084375 79 1 0 -0.085303 2.576739 -3.284074 80 1 0 -1.816614 2.943916 -3.485545 81 6 0 -4.767587 0.543440 1.671636 82 1 0 -3.942010 -0.118019 1.948478 83 6 0 -2.970501 -1.564848 0.090083 84 6 0 -3.570867 -1.677045 -1.185551 85 6 0 -4.441676 -2.751801 -1.427783 86 1 0 -4.915396 -2.834902 -2.404604 87 6 0 -4.699847 -3.707647 -0.451734 88 1 0 -5.382295 -4.531336 -0.656340 89 6 0 -4.070522 -3.612597 0.789550 90 1 0 -4.265152 -4.373217 1.541483 91 6 0 -3.202331 -2.553206 1.082480 92 6 0 -3.294819 -0.729183 -2.346875 93 1 0 -2.606279 0.043925 -2.006403 94 6 0 -4.565587 -0.007689 -2.831032 95 1 0 -5.315534 -0.727942 -3.185457 96 1 0 -4.319187 0.666449 -3.662408 97 1 0 -5.003830 0.586920 -2.022074 98 6 0 -2.595744 -1.473187 -3.502422 99 1 0 -1.669217 -1.949943 -3.152280 100 1 0 -2.344039 -0.767524 -4.306322 101 1 0 -3.245123 -2.253952 -3.920440 102 6 0 -2.480875 -2.516358 2.428000 103 1 0 -2.365075 -1.461059 2.716358 104 6 0 -1.060912 -3.104584 2.271447 105 1 0 -1.124232 -4.165297 1.990449 106 1 0 -0.502810 -3.023792 3.214563 107 1 0 -0.498801 -2.577161 1.489145 108 6 0 -3.228473 -3.211583 3.578366 109 1 0 -4.259665 -2.844964 3.664396 110 1 0 -2.706970 -3.016452 4.524395 111 1 0 -3.260724 -4.300625 3.438278 112 6 0 -5.945244 -0.349400 1.241819 113 1 0 -6.236503 -1.012302 2.067771 114 1 0 -5.673206 -0.968269 0.380563 115 1 0 -6.817150 0.263123 0.974137 116 6 0 -5.115922 1.353395 2.938961 117 1 0 -4.262749 1.966367 3.258025 118 1 0 -5.385841 0.671234 3.757106 119 1 0 -5.967518 2.022253 2.756719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760480 0.0416541 0.0369415 Leave Link 202 at Sat Oct 7 16:23:46 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10996.1647815496 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343142140 Hartrees. Nuclear repulsion after empirical dispersion term = 10995.8304673356 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 16:23:46 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.78D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.85D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8408637094 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1517 1528 1532 1535 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 16:31:14 2017, MaxMem= 2147483648 cpu: 3581.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 16:31:15 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000252 0.000681 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 0.002254 0.009549 -0.031466 Ang= 3.78 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.32D-02 Max alpha theta= 12.746 degrees. Max beta theta= 12.798 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 16:31:42 2017, MaxMem= 2147483648 cpu: 217.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22416001598 DIIS: error= 6.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22416001598 IErMin= 1 ErrMin= 6.44D-05 ErrMax= 6.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.982 Goal= None Shift= 0.000 Gap= 394.022 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.21D-03 OVMax= 1.82D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -8421.22419593627 Delta-E= -0.000035920290 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22419593627 IErMin= 2 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-06 BMatP= 1.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01 0.936D+00 Coeff: 0.637D-01 0.936D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=7.12D-04 DE=-3.59D-05 OVMax= 1.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22603244389 Delta-E= -0.001836507618 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22603244389 IErMin= 1 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=7.12D-04 DE=-1.84D-03 OVMax= 5.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -8421.22596250137 Delta-E= 0.000069942515 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22603244389 IErMin= 1 ErrMin= 5.20D-05 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 8.02D-05 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: 0.687D+00 0.313D+00 Coeff-En: 0.789D+00 0.211D+00 Coeff: 0.744D+00 0.256D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.28D-06 MaxDP=1.59D-03 DE= 6.99D-05 OVMax= 5.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.01D-06 CP: 1.00D+00 9.17D-01 E= -8421.22605093620 Delta-E= -0.000088434823 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22605093620 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-06 BMatP= 8.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.104D+00 0.715D+00 Coeff: 0.182D+00 0.104D+00 0.715D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=1.11D-03 DE=-8.84D-05 OVMax= 5.85D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 9.56D-01 7.22D-01 E= -8421.22604351593 Delta-E= 0.000007420265 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22605093620 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-01 0.318D-01 0.639D+00 0.301D+00 Coeff: 0.274D-01 0.318D-01 0.639D+00 0.301D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=1.13D-03 DE= 7.42D-06 OVMax= 5.84D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.45D-01 9.85D-01 9.03D-02 E= -8421.22605161465 Delta-E= -0.000008098716 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22605161465 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 7.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02 0.123D-01 0.451D+00 0.263D+00 0.278D+00 Coeff: -0.457D-02 0.123D-01 0.451D+00 0.263D+00 0.278D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.60D-04 DE=-8.10D-06 OVMax= 1.77D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-07 CP: 1.00D+00 9.51D-01 9.29D-01 3.42D-01 4.91D-01 E= -8421.22605328342 Delta-E= -0.000001668777 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22605328342 IErMin= 6 ErrMin= 4.42D-06 ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.597D-02 0.239D+00 0.143D+00 0.181D+00 0.435D+00 Coeff: -0.453D-02 0.597D-02 0.239D+00 0.143D+00 0.181D+00 0.435D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=2.38D-05 DE=-1.67D-06 OVMax= 9.19D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.52D-01 9.32D-01 3.32D-01 5.36D-01 CP: 9.03D-01 E= -8421.22605330640 Delta-E= -0.000000022974 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22605330640 IErMin= 7 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.126D-02 0.567D-01 0.349D-01 0.666D-01 0.339D+00 Coeff-Com: 0.504D+00 Coeff: -0.201D-02 0.126D-02 0.567D-01 0.349D-01 0.666D-01 0.339D+00 Coeff: 0.504D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=2.21D-05 DE=-2.30D-08 OVMax= 2.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 9.53D-01 9.33D-01 3.33D-01 5.48D-01 CP: 9.75D-01 8.01D-01 E= -8421.22605331249 Delta-E= -0.000000006090 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22605331249 IErMin= 8 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-03-0.163D-03-0.149D-02-0.478D-03 0.182D-01 0.180D+00 Coeff-Com: 0.387D+00 0.418D+00 Coeff: -0.645D-03-0.163D-03-0.149D-02-0.478D-03 0.182D-01 0.180D+00 Coeff: 0.387D+00 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=8.89D-06 DE=-6.09D-09 OVMax= 1.28D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 9.53D-01 9.33D-01 3.32D-01 5.55D-01 CP: 9.92D-01 9.01D-01 8.80D-01 E= -8421.22605331453 Delta-E= -0.000000002041 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22605331453 IErMin= 9 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03-0.276D-03-0.810D-02-0.498D-02 0.167D-02 0.555D-01 Coeff-Com: 0.154D+00 0.249D+00 0.554D+00 Coeff: -0.120D-03-0.276D-03-0.810D-02-0.498D-02 0.167D-02 0.555D-01 Coeff: 0.154D+00 0.249D+00 0.554D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=5.07D-06 DE=-2.04D-09 OVMax= 7.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 9.53D-01 9.33D-01 3.33D-01 5.58D-01 CP: 1.00D+00 9.03D-01 9.18D-01 8.77D-01 E= -8421.22605331497 Delta-E= -0.000000000444 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22605331497 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-04-0.203D-03-0.619D-02-0.405D-02-0.260D-02 0.429D-02 Coeff-Com: 0.379D-01 0.106D+00 0.441D+00 0.423D+00 Coeff: 0.419D-04-0.203D-03-0.619D-02-0.405D-02-0.260D-02 0.429D-02 Coeff: 0.379D-01 0.106D+00 0.441D+00 0.423D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.52D-06 DE=-4.44D-10 OVMax= 2.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.78D-09 CP: 1.00D+00 9.53D-01 9.33D-01 3.33D-01 5.60D-01 CP: 1.01D+00 9.14D-01 9.26D-01 9.36D-01 8.02D-01 E= -8421.22605331439 Delta-E= 0.000000000578 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22605331497 IErMin=11 ErrMin= 3.55D-08 ErrMax= 3.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-04-0.889D-04-0.240D-02-0.176D-02-0.198D-02-0.944D-02 Coeff-Com: -0.798D-02 0.155D-01 0.174D+00 0.271D+00 0.563D+00 Coeff: 0.573D-04-0.889D-04-0.240D-02-0.176D-02-0.198D-02-0.944D-02 Coeff: -0.798D-02 0.155D-01 0.174D+00 0.271D+00 0.563D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=5.56D-07 DE= 5.78D-10 OVMax= 8.22D-07 SCF Done: E(UB97D) = -8421.22605331 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403786085221D+03 PE=-4.199882972931D+04 EE= 1.417798712343D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 16:46:33 2017, MaxMem= 2147483648 cpu: 7076.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 16:46:35 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 16:46:35 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 16:48:31 2017, MaxMem= 2147483648 cpu: 928.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 9.82059992D-02 1.16530357D-01-4.76299600D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000114222 0.000011181 -0.000017348 2 33 -0.000004202 -0.000089329 -0.000054186 3 32 -0.000153875 0.000071390 -0.000073379 4 6 0.000026756 0.000106517 0.000023238 5 6 -0.000110614 0.000054135 -0.000036566 6 6 0.000108822 -0.000049149 -0.000059197 7 1 0.000009446 0.000011953 -0.000007286 8 6 -0.000022059 -0.000060906 0.000066330 9 1 0.000003301 -0.000000334 -0.000001948 10 6 -0.000050155 0.000037235 0.000003451 11 1 0.000000507 -0.000029188 0.000016644 12 6 0.000126942 -0.000038511 0.000009625 13 6 -0.000048919 -0.000003849 0.000065915 14 1 0.000000212 -0.000018628 -0.000004397 15 6 0.000030443 -0.000019055 0.000034714 16 1 -0.000025555 -0.000012355 -0.000006405 17 1 -0.000003682 0.000001692 -0.000004982 18 1 -0.000001415 0.000009390 -0.000000648 19 6 0.000030029 -0.000029771 -0.000003360 20 1 0.000002473 -0.000015298 -0.000008141 21 1 -0.000012231 0.000013011 0.000010160 22 1 -0.000008648 0.000008659 0.000012894 23 6 -0.000133573 0.000042394 0.000087167 24 1 -0.000055748 0.000037210 -0.000011950 25 6 0.000025722 0.000002760 -0.000023255 26 1 -0.000012106 0.000041907 -0.000007780 27 1 0.000011543 0.000008250 -0.000003821 28 1 -0.000032157 -0.000024960 0.000030392 29 6 0.000006956 -0.000023711 -0.000043973 30 1 0.000003084 -0.000000111 -0.000003432 31 1 -0.000004127 -0.000004998 -0.000007844 32 1 -0.000009486 -0.000005474 0.000023845 33 6 0.000081687 -0.000036097 -0.000151288 34 6 -0.000022603 0.000006780 0.000088425 35 6 0.000008488 0.000004860 -0.000017662 36 1 0.000015509 0.000011278 -0.000018645 37 6 -0.000045339 -0.000024499 0.000031743 38 1 0.000018170 -0.000000923 -0.000014465 39 6 -0.000034013 -0.000047014 -0.000023009 40 1 -0.000029786 0.000017451 0.000015758 41 6 -0.000034558 0.000038915 -0.000092850 42 6 0.000041672 -0.000055849 -0.000064892 43 1 0.000075703 0.000034659 0.000034596 44 6 -0.000042563 -0.000006989 0.000017749 45 1 0.000012919 -0.000027019 0.000013504 46 1 -0.000007145 0.000012294 -0.000003704 47 1 0.000035865 -0.000011889 -0.000050274 48 6 -0.000009544 0.000019061 0.000010262 49 1 0.000051667 -0.000033838 0.000030392 50 1 -0.000006163 -0.000015802 -0.000000156 51 1 0.000002073 0.000026736 -0.000010262 52 6 -0.000052912 0.000023822 0.000032382 53 1 -0.000035466 -0.000088637 0.000085242 54 6 0.000048925 0.000047865 0.000011281 55 1 0.000032494 0.000012028 0.000020126 56 1 0.000029652 0.000026437 0.000018006 57 1 -0.000027544 0.000097486 0.000007477 58 6 -0.000014929 -0.000023514 0.000003927 59 1 0.000049207 -0.000063626 0.000027740 60 1 -0.000006108 0.000010747 0.000002502 61 1 0.000019572 -0.000045448 -0.000041978 62 6 0.000060006 0.000122472 -0.000092182 63 6 -0.000051740 0.000067084 -0.000015040 64 6 0.000051469 -0.000043017 0.000023730 65 1 0.000016437 0.000015387 0.000002787 66 6 -0.000026748 0.000021508 -0.000029248 67 1 0.000004701 -0.000002166 0.000011448 68 6 -0.000029805 -0.000013589 0.000036191 69 1 0.000004512 0.000002161 0.000016878 70 6 0.000082089 0.000074532 -0.000003773 71 6 -0.000020511 -0.000086530 0.000022617 72 1 0.000033805 -0.000005727 -0.000041044 73 6 -0.000008923 -0.000008967 -0.000036440 74 1 0.000003255 0.000009596 0.000011648 75 1 -0.000009122 0.000031058 0.000037108 76 1 0.000026014 -0.000045860 -0.000011568 77 6 0.000005697 0.000006001 -0.000007838 78 1 -0.000026755 -0.000022607 -0.000022638 79 1 -0.000029575 0.000020435 -0.000029096 80 1 -0.000018712 0.000015604 -0.000024267 81 6 -0.000014215 -0.000127763 0.000072742 82 1 0.000017891 -0.000053565 0.000056363 83 6 -0.000066834 0.000056632 -0.000022718 84 6 0.000032457 0.000001923 0.000033234 85 6 -0.000058632 -0.000027733 -0.000006935 86 1 -0.000004319 0.000009501 0.000001936 87 6 0.000001809 0.000040458 0.000045231 88 1 0.000000771 -0.000002168 -0.000000823 89 6 0.000011066 0.000009536 -0.000009307 90 1 0.000005173 -0.000002695 0.000022965 91 6 0.000041940 -0.000031761 -0.000061680 92 6 -0.000003361 0.000011968 -0.000011143 93 1 -0.000024378 -0.000018157 0.000067056 94 6 0.000028948 -0.000004030 0.000039140 95 1 -0.000010367 0.000009727 0.000009215 96 1 -0.000000462 -0.000008504 0.000001484 97 1 -0.000001021 0.000008422 -0.000012838 98 6 0.000018547 -0.000010422 0.000000513 99 1 0.000005496 -0.000007121 0.000004931 100 1 0.000005119 0.000006461 0.000000426 101 1 -0.000021408 -0.000011225 -0.000014323 102 6 -0.000018160 0.000111261 0.000073848 103 1 0.000010584 -0.000007619 0.000006904 104 6 -0.000033371 -0.000016355 -0.000037941 105 1 -0.000004621 -0.000015213 0.000013400 106 1 -0.000011307 0.000007263 0.000002738 107 1 0.000011621 -0.000006287 0.000005966 108 6 0.000009846 -0.000066003 -0.000075489 109 1 0.000021110 -0.000007439 -0.000013842 110 1 0.000000726 0.000003841 0.000007722 111 1 -0.000014778 0.000010667 0.000011606 112 6 0.000038162 0.000019650 -0.000026497 113 1 -0.000016001 -0.000013309 -0.000002644 114 1 0.000016373 0.000004850 0.000054790 115 1 -0.000000544 -0.000009343 -0.000003627 116 6 -0.000004255 0.000046826 -0.000035191 117 1 -0.000015155 -0.000005014 -0.000003646 118 1 0.000007510 -0.000001462 -0.000001613 119 1 0.000005115 -0.000004500 -0.000007632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153875 RMS 0.000038327 Leave Link 716 at Sat Oct 7 16:48:31 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643023 RMS 0.000074972 Search for a local minimum. Step number 53 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74972D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 53 ITU= 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 ITU= -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04448 0.00000 0.00038 0.00131 0.00222 Eigenvalues --- 0.00226 0.00229 0.00230 0.00231 0.00231 Eigenvalues --- 0.00235 0.00237 0.00239 0.00242 0.00249 Eigenvalues --- 0.00251 0.00273 0.00296 0.00399 0.00457 Eigenvalues --- 0.00511 0.00691 0.00745 0.00895 0.00944 Eigenvalues --- 0.01124 0.01196 0.01231 0.01264 0.01273 Eigenvalues --- 0.01381 0.01389 0.01440 0.01548 0.01756 Eigenvalues --- 0.01838 0.01917 0.01931 0.02025 0.02092 Eigenvalues --- 0.02110 0.02114 0.02122 0.02124 0.02136 Eigenvalues --- 0.02141 0.02149 0.02156 0.02162 0.02166 Eigenvalues --- 0.02184 0.02196 0.02198 0.02212 0.02216 Eigenvalues --- 0.02429 0.02573 0.02603 0.02914 0.03253 Eigenvalues --- 0.03463 0.03629 0.03720 0.03750 0.03819 Eigenvalues --- 0.03840 0.03979 0.04037 0.04152 0.04338 Eigenvalues --- 0.04747 0.04832 0.04870 0.04904 0.04910 Eigenvalues --- 0.04955 0.05009 0.05075 0.05220 0.05283 Eigenvalues --- 0.05334 0.05367 0.05377 0.05391 0.05405 Eigenvalues --- 0.05412 0.05437 0.05441 0.05453 0.05454 Eigenvalues --- 0.05457 0.05460 0.05464 0.05467 0.05487 Eigenvalues --- 0.05497 0.05512 0.05530 0.05537 0.05542 Eigenvalues --- 0.05548 0.05549 0.05555 0.05559 0.05575 Eigenvalues --- 0.05578 0.05582 0.05584 0.05588 0.05591 Eigenvalues --- 0.05604 0.05617 0.05643 0.05663 0.05717 Eigenvalues --- 0.05814 0.05889 0.06000 0.06591 0.07381 Eigenvalues --- 0.08062 0.08256 0.08492 0.09515 0.11309 Eigenvalues --- 0.12330 0.13182 0.13414 0.14452 0.14689 Eigenvalues --- 0.14854 0.15088 0.15350 0.15531 0.15645 Eigenvalues --- 0.15809 0.15859 0.15927 0.15947 0.15961 Eigenvalues --- 0.15980 0.15983 0.15990 0.15994 0.15994 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16012 0.16014 0.16018 0.16019 0.16027 Eigenvalues --- 0.16037 0.16042 0.16045 0.16062 0.16071 Eigenvalues --- 0.16082 0.16087 0.16100 0.16125 0.16185 Eigenvalues --- 0.16190 0.16208 0.16283 0.16419 0.16501 Eigenvalues --- 0.16791 0.16866 0.17012 0.17249 0.17433 Eigenvalues --- 0.17664 0.17872 0.18102 0.18272 0.18278 Eigenvalues --- 0.18841 0.18917 0.19251 0.19613 0.20075 Eigenvalues --- 0.20579 0.21769 0.21996 0.22134 0.22198 Eigenvalues --- 0.22218 0.23189 0.23381 0.23537 0.23568 Eigenvalues --- 0.23789 0.24682 0.24738 0.24823 0.25034 Eigenvalues --- 0.25068 0.25584 0.26285 0.26416 0.26566 Eigenvalues --- 0.27916 0.28056 0.28113 0.28225 0.28257 Eigenvalues --- 0.28307 0.28360 0.28400 0.28409 0.28436 Eigenvalues --- 0.28459 0.28536 0.28549 0.28618 0.28742 Eigenvalues --- 0.28931 0.29013 0.29430 0.29625 0.29796 Eigenvalues --- 0.29880 0.30274 0.30576 0.31415 0.31730 Eigenvalues --- 0.32975 0.33543 0.33585 0.33693 0.33756 Eigenvalues --- 0.33772 0.33782 0.33789 0.33793 0.33797 Eigenvalues --- 0.33804 0.33808 0.33810 0.33822 0.33824 Eigenvalues --- 0.33830 0.33839 0.33841 0.33846 0.33859 Eigenvalues --- 0.33863 0.33879 0.33884 0.33891 0.33894 Eigenvalues --- 0.33898 0.33905 0.33915 0.33920 0.33922 Eigenvalues --- 0.33926 0.33935 0.33942 0.33968 0.33969 Eigenvalues --- 0.34019 0.34031 0.34041 0.34047 0.34064 Eigenvalues --- 0.34081 0.34087 0.34104 0.34148 0.34191 Eigenvalues --- 0.34249 0.34296 0.34312 0.34363 0.34400 Eigenvalues --- 0.34433 0.34510 0.34599 0.34694 0.34866 Eigenvalues --- 0.34915 0.34917 0.34920 0.34921 0.34923 Eigenvalues --- 0.34937 0.34983 0.35021 0.35040 0.35145 Eigenvalues --- 0.35160 0.35230 0.35451 0.35947 0.36830 Eigenvalues --- 0.37298 0.38299 0.39130 0.39575 0.40764 Eigenvalues --- 0.41529 0.42624 0.42809 0.43282 0.43812 Eigenvalues --- 0.44678 0.45201 0.45224 0.45312 0.45449 Eigenvalues --- 0.45575 0.45635 0.45956 0.46612 0.46626 Eigenvalues --- 0.46661 0.46994 0.48454 0.53330 0.60581 Eigenvalues --- 0.60921 0.65941 0.75890 1.11989 1.65517 Eigenvalues --- 3.06972 Eigenvalue 1 is -4.45D-02 should be greater than 0.000000 Eigenvector: D1 D6 D4 D172 D238 1 0.20971 0.20218 0.16975 -0.16788 -0.16785 D18 D5 D199 D20 D198 1 -0.16173 0.15835 -0.15528 -0.15153 -0.14199 RFO step: Lambda=-4.44814808D-02 EMin=-4.44798268D-02 I= 1 Eig= -4.45D-02 Dot1= 3.61D-05 I= 1 Stepn= 1.33D-01 RXN= 1.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.33D-01 in eigenvector direction(s). Step.Grad= 2.96D-05. Quartic linear search produced a step of 1.35217. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05528072 RMS(Int)= 0.00029762 Iteration 2 RMS(Cart)= 0.00099642 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000952 ITry= 1 IFail=0 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77517 -0.00001 -0.00268 0.00338 0.00070 4.77587 R2 3.78381 0.00011 -0.00102 -0.00330 -0.00432 3.77949 R3 3.79617 0.00006 -0.00002 0.00121 0.00119 3.79736 R4 4.72086 0.00001 -0.00072 0.00151 0.00078 4.72165 R5 3.79696 0.00009 0.00015 0.00259 0.00274 3.79969 R6 3.79965 -0.00001 0.00127 -0.00750 -0.00623 3.79342 R7 2.67869 -0.00003 -0.00006 0.00125 0.00119 2.67988 R8 2.68263 0.00013 0.00019 0.00095 0.00114 2.68377 R9 2.65099 -0.00009 0.00036 -0.00226 -0.00190 2.64908 R10 2.88424 -0.00008 0.00048 -0.00095 -0.00047 2.88376 R11 2.05663 0.00001 -0.00006 0.00029 0.00023 2.05686 R12 2.63219 0.00002 -0.00017 0.00064 0.00048 2.63266 R13 2.05777 0.00000 0.00000 -0.00010 -0.00009 2.05767 R14 2.63055 -0.00006 0.00027 -0.00036 -0.00010 2.63045 R15 2.05729 0.00002 -0.00007 -0.00059 -0.00066 2.05663 R16 2.64926 0.00002 -0.00028 0.00272 0.00244 2.65171 R17 2.88799 -0.00006 0.00027 0.00768 0.00795 2.89594 R18 2.07151 0.00000 0.00006 0.00113 0.00119 2.07270 R19 2.91420 -0.00002 0.00025 -0.00105 -0.00080 2.91340 R20 2.91318 0.00000 -0.00011 0.00126 0.00115 2.91433 R21 2.07491 0.00002 -0.00010 0.00055 0.00045 2.07536 R22 2.07551 0.00000 -0.00001 -0.00024 -0.00025 2.07526 R23 2.07389 0.00000 0.00000 -0.00015 -0.00015 2.07374 R24 2.07300 0.00002 0.00002 -0.00136 -0.00134 2.07166 R25 2.07594 0.00000 0.00001 -0.00002 0.00000 2.07594 R26 2.07657 0.00000 0.00002 0.00033 0.00035 2.07692 R27 2.06730 -0.00006 0.00022 0.00360 0.00382 2.07111 R28 2.90853 -0.00003 0.00003 0.00242 0.00245 2.91098 R29 2.91523 -0.00003 0.00019 0.00013 0.00032 2.91555 R30 2.07652 0.00002 -0.00002 0.00021 0.00019 2.07670 R31 2.07553 -0.00001 0.00004 0.00027 0.00031 2.07584 R32 2.06864 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0.00000 0.00317 -0.00241 0.00076 3.06467 D216 2.98288 -0.00001 0.00317 0.00057 0.00373 2.98661 D217 0.88581 0.00001 0.00253 0.00035 0.00289 0.88869 D218 -1.20093 0.00000 0.00291 -0.00231 0.00059 -1.20034 D219 3.12888 0.00003 -0.00377 -0.00250 -0.00629 3.12259 D220 1.03416 0.00004 -0.00363 -0.00552 -0.00916 1.02500 D221 -1.07260 0.00003 -0.00367 -0.00198 -0.00566 -1.07826 D222 1.03572 -0.00002 -0.00362 -0.00069 -0.00431 1.03142 D223 -1.05899 -0.00001 -0.00348 -0.00371 -0.00718 -1.06617 D224 3.11743 -0.00003 -0.00351 -0.00016 -0.00367 3.11376 D225 -0.98503 0.00000 -0.00386 -0.00113 -0.00499 -0.99002 D226 -3.07975 0.00001 -0.00373 -0.00415 -0.00787 -3.08761 D227 1.09667 0.00000 -0.00376 -0.00060 -0.00436 1.09231 D228 -0.98122 0.00000 0.00033 -0.00342 -0.00309 -0.98431 D229 -3.07991 0.00000 0.00045 -0.00263 -0.00219 -3.08210 D230 1.11610 0.00000 0.00016 -0.00240 -0.00225 1.11386 D231 1.08078 0.00000 0.00024 -0.00054 -0.00030 1.08048 D232 -1.01791 -0.00001 0.00035 0.00026 0.00061 -1.01730 D233 -3.10508 -0.00001 0.00006 0.00048 0.00055 -3.10453 D234 3.11286 0.00000 -0.00019 0.00445 0.00426 3.11712 D235 1.01417 -0.00001 -0.00008 0.00525 0.00517 1.01934 D236 -1.07300 -0.00001 -0.00037 0.00547 0.00511 -1.06789 D237 -3.08862 -0.00004 0.00120 -0.01556 -0.01440 -3.10302 D238 0.09471 -0.00008 0.00200 -0.02236 -0.02039 0.07432 D239 0.04652 -0.00004 0.00172 0.00044 0.00216 0.04868 D240 -3.05334 -0.00008 0.00252 -0.00636 -0.00383 -3.05716 D241 3.09747 0.00002 -0.00092 0.01455 0.01360 3.11107 D242 -0.09216 0.00002 -0.00045 0.01253 0.01205 -0.08011 D243 -0.03791 0.00002 -0.00143 -0.00086 -0.00228 -0.04020 D244 3.05564 0.00002 -0.00096 -0.00288 -0.00383 3.05181 D245 3.12865 0.00001 -0.00054 -0.00205 -0.00259 3.12606 D246 -0.02001 0.00003 -0.00093 0.00026 -0.00068 -0.02069 D247 -0.05179 0.00003 -0.00126 0.00429 0.00301 -0.04877 D248 3.08274 0.00006 -0.00166 0.00660 0.00492 3.08766 D249 -0.03917 0.00000 -0.00159 -0.00299 -0.00459 -0.04376 D250 -2.09477 0.00003 -0.00171 0.00047 -0.00124 -2.09601 D251 2.00198 0.00001 -0.00155 -0.00370 -0.00524 1.99674 D252 -3.13959 -0.00004 -0.00082 -0.00957 -0.01040 3.13319 D253 1.08800 -0.00001 -0.00093 -0.00611 -0.00705 1.08095 D254 -1.09844 -0.00002 -0.00077 -0.01029 -0.01106 -1.10949 D255 3.13600 -0.00002 0.00000 -0.00207 -0.00207 3.13393 D256 -0.01502 0.00000 -0.00016 -0.00062 -0.00078 -0.01580 D257 -0.01272 0.00001 -0.00040 0.00026 -0.00014 -0.01286 D258 3.11944 0.00002 -0.00056 0.00172 0.00115 3.12060 D259 -3.12403 -0.00002 0.00078 -0.00091 -0.00013 -3.12416 D260 0.02406 -0.00002 0.00047 0.00030 0.00078 0.02483 D261 0.00815 0.00000 0.00063 0.00054 0.00116 0.00932 D262 -3.12695 0.00000 0.00031 0.00175 0.00207 -3.12488 D263 0.00230 0.00001 0.00033 0.00040 0.00072 0.00301 D264 -3.09213 0.00001 -0.00013 0.00248 0.00234 -3.08979 D265 -3.13277 0.00000 0.00001 0.00160 0.00161 -3.13116 D266 0.05599 0.00001 -0.00044 0.00368 0.00323 0.05922 D267 0.62219 0.00002 0.00424 0.00468 0.00891 0.63110 D268 -1.40691 0.00004 0.00331 0.00754 0.01084 -1.39607 D269 2.69431 -0.00002 0.00500 0.00266 0.00765 2.70196 D270 -2.56786 0.00001 0.00471 0.00273 0.00744 -2.56042 D271 1.68622 0.00003 0.00378 0.00560 0.00938 1.69560 D272 -0.49575 -0.00003 0.00547 0.00072 0.00619 -0.48956 D273 -1.05993 -0.00004 -0.00199 -0.00320 -0.00518 -1.06511 D274 3.13652 -0.00004 -0.00197 -0.00357 -0.00554 3.13098 D275 1.04788 -0.00004 -0.00181 -0.00474 -0.00655 1.04134 D276 -3.13420 0.00002 -0.00234 -0.00237 -0.00472 -3.13892 D277 1.06224 0.00002 -0.00233 -0.00275 -0.00508 1.05717 D278 -1.02639 0.00002 -0.00217 -0.00391 -0.00609 -1.03248 D279 1.11966 0.00002 -0.00245 0.00196 -0.00049 1.11917 D280 -0.96708 0.00002 -0.00243 0.00159 -0.00085 -0.96793 D281 -3.05571 0.00002 -0.00228 0.00042 -0.00186 -3.05757 D282 -0.98467 -0.00001 0.00145 -0.00343 -0.00197 -0.98664 D283 -3.07849 0.00000 0.00112 -0.00210 -0.00097 -3.07946 D284 1.11223 0.00000 0.00114 -0.00137 -0.00022 1.11201 D285 1.07423 -0.00001 0.00138 -0.00020 0.00118 1.07541 D286 -1.01958 -0.00001 0.00105 0.00113 0.00218 -1.01741 D287 -3.11206 -0.00001 0.00108 0.00186 0.00293 -3.10912 D288 3.10185 0.00001 0.00110 -0.00312 -0.00202 3.09983 D289 1.00803 0.00001 0.00077 -0.00179 -0.00102 1.00701 D290 -1.08444 0.00001 0.00079 -0.00106 -0.00027 -1.08471 D291 -1.11480 0.00001 0.00003 0.00173 0.00176 -1.11304 D292 3.07488 0.00001 0.00044 0.00115 0.00159 3.07647 D293 0.97254 0.00001 0.00034 0.00299 0.00333 0.97588 D294 3.13348 0.00001 -0.00074 0.00088 0.00014 3.13362 D295 1.03997 0.00001 -0.00033 0.00030 -0.00003 1.03994 D296 -1.06236 0.00001 -0.00043 0.00214 0.00171 -1.06065 D297 1.10911 -0.00002 -0.00101 -0.00409 -0.00508 1.10402 D298 -0.98440 -0.00002 -0.00059 -0.00467 -0.00525 -0.98965 D299 -3.08673 -0.00002 -0.00069 -0.00283 -0.00351 -3.09025 D300 -0.91012 0.00002 -0.00625 0.00028 -0.00598 -0.91610 D301 -3.00679 0.00002 -0.00619 -0.00026 -0.00645 -3.01324 D302 1.20307 0.00002 -0.00631 -0.00208 -0.00840 1.19467 D303 1.17084 -0.00001 -0.00570 -0.00166 -0.00736 1.16347 D304 -0.92583 -0.00001 -0.00564 -0.00220 -0.00784 -0.93367 D305 -2.99915 -0.00001 -0.00576 -0.00402 -0.00979 -3.00894 D306 -3.08385 0.00000 -0.00552 -0.00043 -0.00594 -3.08979 D307 1.10267 0.00000 -0.00546 -0.00097 -0.00642 1.09625 D308 -0.97066 0.00000 -0.00559 -0.00279 -0.00836 -0.97902 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.238738 0.001800 NO RMS Displacement 0.055483 0.001200 NO Predicted change in Energy=-4.187182D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 16:48:32 2017, MaxMem= 2147483648 cpu: 8.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.07D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.893407 -0.427835 0.754527 2 33 0 -1.801732 0.000869 0.594852 3 32 0 0.044344 -0.664057 -0.952021 4 6 0 3.612799 -1.329948 0.274973 5 6 0 3.674356 -2.482633 -0.548812 6 6 0 4.931403 -3.001384 -0.889206 7 1 0 4.984337 -3.867095 -1.546813 8 6 0 6.106975 -2.437075 -0.398859 9 1 0 7.073729 -2.850052 -0.682551 10 6 0 6.032175 -1.363564 0.484078 11 1 0 6.944441 -0.951850 0.911523 12 6 0 4.799418 -0.801083 0.848718 13 6 0 2.442057 -3.197344 -1.095955 14 1 0 1.554326 -2.800085 -0.588859 15 6 0 2.464941 -4.709593 -0.796908 16 1 0 3.274482 -5.216927 -1.338550 17 1 0 1.514361 -5.160661 -1.111443 18 1 0 2.602962 -4.893743 0.276065 19 6 0 2.269770 -2.952567 -2.608826 20 1 0 2.186538 -1.883670 -2.837628 21 1 0 1.362301 -3.451270 -2.975681 22 1 0 3.133943 -3.350740 -3.158910 23 6 0 4.818785 0.308450 1.905602 24 1 0 3.788134 0.619090 2.111627 25 6 0 5.588736 1.558945 1.440467 26 1 0 6.641159 1.311411 1.243460 27 1 0 5.560879 2.331247 2.221140 28 1 0 5.149748 1.974403 0.528772 29 6 0 5.382250 -0.218539 3.241695 30 1 0 4.811602 -1.088688 3.591069 31 1 0 5.328634 0.568140 4.007011 32 1 0 6.432591 -0.518591 3.135451 33 6 0 2.326364 1.447147 0.175751 34 6 0 2.936064 1.743361 -1.071006 35 6 0 3.255411 3.076259 -1.365188 36 1 0 3.737546 3.301203 -2.315500 37 6 0 2.976946 4.106768 -0.469680 38 1 0 3.245825 5.133478 -0.713114 39 6 0 2.333062 3.814332 0.729775 40 1 0 2.082594 4.617526 1.420648 41 6 0 1.986833 2.498211 1.065717 42 6 0 3.264128 0.700211 -2.133486 43 1 0 2.951242 -0.279508 -1.771247 44 6 0 4.777085 0.615992 -2.407568 45 1 0 5.154105 1.569347 -2.803814 46 1 0 4.979213 -0.167659 -3.150224 47 1 0 5.328356 0.372920 -1.492651 48 6 0 2.481640 0.965643 -3.434094 49 1 0 1.401399 0.922130 -3.246317 50 1 0 2.736189 0.205035 -4.185266 51 1 0 2.725098 1.952461 -3.850954 52 6 0 1.250258 2.285605 2.385236 53 1 0 0.970990 1.227876 2.464059 54 6 0 -0.059530 3.100427 2.424938 55 1 0 0.145266 4.179960 2.393620 56 1 0 -0.610275 2.884893 3.351084 57 1 0 -0.706333 2.851402 1.574737 58 6 0 2.152470 2.606604 3.592943 59 1 0 3.055080 1.980415 3.583027 60 1 0 1.612677 2.428087 4.533126 61 1 0 2.465745 3.658876 3.573025 62 6 0 -3.007916 1.493899 -0.004267 63 6 0 -2.608571 2.496621 -0.922887 64 6 0 -3.565913 3.412579 -1.384607 65 1 0 -3.265264 4.160213 -2.116296 66 6 0 -4.878216 3.387306 -0.923242 67 1 0 -5.608926 4.100621 -1.301566 68 6 0 -5.239587 2.456408 0.046932 69 1 0 -6.253109 2.456871 0.444374 70 6 0 -4.324046 1.512026 0.532090 71 6 0 -1.190423 2.649902 -1.460912 72 1 0 -0.522397 1.995641 -0.893405 73 6 0 -0.654129 4.083239 -1.276110 74 1 0 -1.201949 4.796888 -1.906976 75 1 0 0.406648 4.113027 -1.553611 76 1 0 -0.743599 4.404767 -0.232555 77 6 0 -1.104267 2.232882 -2.942030 78 1 0 -1.332786 1.167583 -3.068987 79 1 0 -0.095373 2.417424 -3.331878 80 1 0 -1.818436 2.810928 -3.543879 81 6 0 -4.811110 0.595764 1.654085 82 1 0 -4.002037 -0.084994 1.936430 83 6 0 -2.980949 -1.557005 0.134304 84 6 0 -3.576404 -1.694438 -1.142395 85 6 0 -4.426710 -2.789525 -1.369939 86 1 0 -4.899772 -2.893606 -2.344891 87 6 0 -4.667948 -3.738530 -0.381605 88 1 0 -5.336127 -4.576297 -0.575831 89 6 0 -4.041120 -3.617153 0.858649 90 1 0 -4.219966 -4.370336 1.622672 91 6 0 -3.194364 -2.537660 1.135771 92 6 0 -3.322119 -0.751003 -2.315061 93 1 0 -2.656243 0.046101 -1.983505 94 6 0 -4.613137 -0.069835 -2.804092 95 1 0 -5.340758 -0.814415 -3.154686 96 1 0 -4.387252 0.607223 -3.639052 97 1 0 -5.069876 0.515203 -1.997854 98 6 0 -2.597543 -1.482804 -3.463291 99 1 0 -1.657541 -1.927336 -3.107947 100 1 0 -2.365510 -0.776126 -4.272310 101 1 0 -3.220725 -2.286403 -3.878236 102 6 0 -2.471487 -2.469715 2.476098 103 1 0 -2.381979 -1.410148 2.756867 104 6 0 -1.035473 -3.018089 2.321668 105 1 0 -1.064598 -4.082040 2.047879 106 1 0 -0.479272 -2.914563 3.263705 107 1 0 -0.492095 -2.476572 1.535246 108 6 0 -3.208759 -3.176612 3.624704 109 1 0 -4.247254 -2.828812 3.706380 110 1 0 -2.694896 -2.971501 4.572965 111 1 0 -3.220466 -4.266267 3.482451 112 6 0 -6.010235 -0.263096 1.214667 113 1 0 -6.323412 -0.922818 2.035010 114 1 0 -5.751897 -0.881796 0.349877 115 1 0 -6.862946 0.376362 0.946665 116 6 0 -5.148610 1.411745 2.919909 117 1 0 -4.283470 2.003939 3.244748 118 1 0 -5.438501 0.734185 3.734934 119 1 0 -5.983541 2.100632 2.736077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761953 0.0414999 0.0369509 Leave Link 202 at Sat Oct 7 16:48:33 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10994.9288389531 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3342744616 Hartrees. Nuclear repulsion after empirical dispersion term = 10994.5945644915 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 16:48:33 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.79D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.91D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8429921176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1524 1530 1534 1547 1553 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 16:55:49 2017, MaxMem= 2147483648 cpu: 3489.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 16:55:50 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006950 -0.002318 0.001677 Ang= 0.86 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26076846125 Leave Link 401 at Sat Oct 7 16:56:32 2017, MaxMem= 2147483648 cpu: 334.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21493473793 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21493473793 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 Gap= 0.435 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.94D-05 MaxDP=7.71D-03 OVMax= 1.48D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.94D-05 CP: 1.00D+00 E= -8421.22315855177 Delta-E= -0.008223813838 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22315855177 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.185D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.185D-01 0.982D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=5.92D-03 DE=-8.22D-03 OVMax= 2.83D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 9.56D-01 E= -8421.22251424207 Delta-E= 0.000644309701 Rises=F Damp=F DIIS: error= 3.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22315855177 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 3.78D-04 IDIUse=3 WtCom= 3.54D-01 WtEn= 6.46D-01 Coeff-Com: -0.547D-03 0.725D+00 0.275D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.194D-03 0.781D+00 0.219D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=5.32D-03 DE= 6.44D-04 OVMax= 2.48D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 9.87D-01 3.66D-01 E= -8421.22323968000 Delta-E= -0.000725437931 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22323968000 IErMin= 4 ErrMin= 7.42D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 3.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.477D+00 0.125D+00 0.399D+00 Coeff: -0.153D-02 0.477D+00 0.125D+00 0.399D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=1.49D-03 DE=-7.25D-04 OVMax= 7.36D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 9.90D-01 3.52D-01 3.52D-01 E= -8421.22325819145 Delta-E= -0.000018511451 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22325819145 IErMin= 5 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.284D+00 0.596D-01 0.357D+00 0.300D+00 Coeff: -0.110D-02 0.284D+00 0.596D-01 0.357D+00 0.300D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=1.19D-03 DE=-1.85D-05 OVMax= 5.78D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 9.93D-01 2.95D-01 6.20D-01 3.97D-01 E= -8421.22327146552 Delta-E= -0.000013274072 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22327146552 IErMin= 6 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 4.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.116D+00 0.205D-01 0.181D+00 0.230D+00 0.453D+00 Coeff: -0.486D-03 0.116D+00 0.205D-01 0.181D+00 0.230D+00 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.94D-04 DE=-1.33D-05 OVMax= 1.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22515993182 Delta-E= -0.001888466297 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22515993182 IErMin= 1 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.94D-04 DE=-1.89D-03 OVMax= 1.69D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.10D-05 CP: 1.00D+00 E= -8421.22516763128 Delta-E= -0.000007699462 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22516763128 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00 0.860D+00 Coeff: 0.140D+00 0.860D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=6.68D-04 DE=-7.70D-06 OVMax= 1.59D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.02D+00 E= -8421.22516063790 Delta-E= 0.000006993378 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22516763128 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-02 0.699D+00 0.298D+00 Coeff: 0.381D-02 0.699D+00 0.298D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=6.06D-04 DE= 6.99D-06 OVMax= 1.59D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 1.03D+00 4.02D-01 E= -8421.22516898017 Delta-E= -0.000008342267 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22516898017 IErMin= 4 ErrMin= 9.46D-06 ErrMax= 9.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.420D+00 0.205D+00 0.379D+00 Coeff: -0.430D-02 0.420D+00 0.205D+00 0.379D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=1.39D-04 DE=-8.34D-06 OVMax= 7.31D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 1.03D+00 4.52D-01 7.21D-01 E= -8421.22516915652 Delta-E= -0.000000176355 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22516915652 IErMin= 5 ErrMin= 5.58D-06 ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.224D+00 0.120D+00 0.316D+00 0.344D+00 Coeff: -0.443D-02 0.224D+00 0.120D+00 0.316D+00 0.344D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.16D-04 DE=-1.76D-07 OVMax= 5.95D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.03D+00 4.22D-01 8.36D-01 4.15D-01 E= -8421.22516920954 Delta-E= -0.000000053016 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22516920954 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.681D-01 0.451D-01 0.171D+00 0.341D+00 0.378D+00 Coeff: -0.259D-02 0.681D-01 0.451D-01 0.171D+00 0.341D+00 0.378D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=5.45D-05 DE=-5.30D-08 OVMax= 2.77D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.26D-08 CP: 1.00D+00 1.04D+00 4.41D-01 8.02D-01 6.93D-01 CP: 6.42D-01 E= -8421.22516923942 Delta-E= -0.000000029886 Rises=F Damp=F DIIS: error= 7.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22516923942 IErMin= 7 ErrMin= 7.11D-07 ErrMax= 7.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03 0.331D-02 0.811D-02 0.563D-01 0.175D+00 0.264D+00 Coeff-Com: 0.494D+00 Coeff: -0.955D-03 0.331D-02 0.811D-02 0.563D-01 0.175D+00 0.264D+00 Coeff: 0.494D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=1.80D-05 DE=-2.99D-08 OVMax= 8.04D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.04D+00 4.41D-01 8.28D-01 6.48D-01 CP: 7.63D-01 8.20D-01 E= -8421.22516924089 Delta-E= -0.000000001462 Rises=F Damp=F DIIS: error= 4.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22516924089 IErMin= 8 ErrMin= 4.93D-07 ErrMax= 4.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 6.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03-0.100D-01-0.212D-02 0.108D-01 0.726D-01 0.127D+00 Coeff-Com: 0.391D+00 0.411D+00 Coeff: -0.261D-03-0.100D-01-0.212D-02 0.108D-01 0.726D-01 0.127D+00 Coeff: 0.391D+00 0.411D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=6.25D-06 DE=-1.46D-09 OVMax= 2.02D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.04D+00 4.44D-01 8.32D-01 6.74D-01 CP: 7.49D-01 8.69D-01 7.78D-01 E= -8421.22516924338 Delta-E= -0.000000002496 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22516924338 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-04-0.801D-02-0.350D-02-0.607D-02 0.108D-01 0.235D-01 Coeff-Com: 0.167D+00 0.278D+00 0.538D+00 Coeff: 0.436D-04-0.801D-02-0.350D-02-0.607D-02 0.108D-01 0.235D-01 Coeff: 0.167D+00 0.278D+00 0.538D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 3.58D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.04D+00 4.44D-01 8.35D-01 6.81D-01 CP: 7.52D-01 8.88D-01 8.34D-01 9.21D-01 E= -8421.22516924301 Delta-E= 0.000000000375 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22516924338 IErMin=10 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.338D-02-0.203D-02-0.738D-02-0.101D-01-0.173D-01 Coeff-Com: 0.238D-01 0.876D-01 0.386D+00 0.542D+00 Coeff: 0.106D-03-0.338D-02-0.203D-02-0.738D-02-0.101D-01-0.173D-01 Coeff: 0.238D-01 0.876D-01 0.386D+00 0.542D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=1.31D-06 DE= 3.75D-10 OVMax= 6.18D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.85D-09 CP: 1.00D+00 1.04D+00 4.44D-01 8.36D-01 6.79D-01 CP: 7.64D-01 8.94D-01 8.72D-01 1.05D+00 9.49D-01 E= -8421.22516924271 Delta-E= 0.000000000298 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22516924338 IErMin=11 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 8.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.152D-03-0.439D-03-0.390D-02-0.101D-01-0.214D-01 Coeff-Com: -0.287D-01-0.163D-01 0.132D+00 0.398D+00 0.551D+00 Coeff: 0.624D-04-0.152D-03-0.439D-03-0.390D-02-0.101D-01-0.214D-01 Coeff: -0.287D-01-0.163D-01 0.132D+00 0.398D+00 0.551D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=5.92D-07 DE= 2.98D-10 OVMax= 2.48D-06 SCF Done: E(UB97D) = -8421.22516924 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403789728841D+03 PE=-4.199635994132D+04 EE= 1.417675047874D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 17:14:08 2017, MaxMem= 2147483648 cpu: 8426.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 17:14:10 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 17:14:10 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 17:16:06 2017, MaxMem= 2147483648 cpu: 931.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 9.71808593D-02 1.05512883D-01-1.92371850D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000678506 -0.001333909 0.000215815 2 33 0.000515969 -0.001246325 -0.000323159 3 32 0.000220132 -0.000558579 -0.000158547 4 6 -0.000552150 0.001516818 0.001336409 5 6 0.000034069 -0.000126042 0.000693264 6 6 -0.000385476 -0.000490474 -0.000552474 7 1 -0.000013254 -0.000002988 0.000058875 8 6 0.000117028 0.000112214 0.000045003 9 1 -0.000055358 0.000011296 0.000105763 10 6 0.000557974 -0.000327833 0.000699855 11 1 -0.000125687 -0.000300083 0.000160470 12 6 -0.000144185 0.000308476 0.000796732 13 6 -0.000885824 0.000404483 -0.000315168 14 1 -0.000491996 0.000934677 -0.000523477 15 6 0.000154639 0.000084274 0.000562063 16 1 0.000037534 -0.000185212 0.000029560 17 1 0.000028252 0.000098686 -0.000040654 18 1 0.000002754 0.000127718 0.000067303 19 6 0.000150920 -0.000345655 0.000092040 20 1 0.000218795 0.000108202 -0.000130101 21 1 -0.000170375 0.000211503 0.000057970 22 1 0.000129737 0.000093498 0.000109916 23 6 0.000663956 0.000243724 -0.000393957 24 1 -0.001023011 0.000186824 -0.001196172 25 6 0.000042055 0.000889443 0.000112014 26 1 0.000090534 -0.000130050 -0.000095122 27 1 0.000037275 0.000279951 0.000031612 28 1 0.000480917 -0.000141260 -0.000774301 29 6 0.000092522 0.000442238 -0.000314212 30 1 0.000007036 0.000018903 -0.000022133 31 1 0.000051568 -0.000027014 -0.000025703 32 1 -0.000392328 0.000047515 -0.000202236 33 6 -0.000153089 -0.000452325 0.000234235 34 6 -0.000757818 0.000523276 0.000450869 35 6 -0.000270106 -0.000334759 0.000229363 36 1 0.000304707 -0.000143438 0.000260043 37 6 0.000141188 -0.000182216 0.000564574 38 1 0.000133766 -0.000048964 -0.000041172 39 6 -0.000690818 -0.000050349 -0.000870835 40 1 -0.000314703 -0.000150617 -0.000260970 41 6 -0.000525911 -0.000198214 -0.001174408 42 6 0.000410934 0.000200062 -0.000371657 43 1 0.000666158 -0.002085662 -0.000285019 44 6 -0.000418991 -0.000255785 -0.000121984 45 1 -0.000106883 0.000226353 -0.000032731 46 1 0.000071839 -0.000023513 0.000081730 47 1 0.000562139 -0.000230930 -0.000605769 48 6 -0.000092000 0.000217052 -0.000082129 49 1 -0.000773329 0.000077151 -0.000323135 50 1 0.000078668 0.000039524 -0.000086957 51 1 0.000075670 0.000191352 0.000090787 52 6 0.001272815 0.000240809 -0.000343411 53 1 0.000344512 0.000512916 0.000148951 54 6 0.000104511 0.000224018 0.001059849 55 1 0.000052866 0.000646616 0.000117671 56 1 -0.000084054 -0.000071227 -0.000098640 57 1 -0.000229080 0.000182851 0.000023239 58 6 -0.000277395 0.000066788 -0.000216697 59 1 0.000908942 -0.000788612 0.000687310 60 1 -0.000062736 0.000173576 -0.000035444 61 1 -0.000150514 -0.000345069 -0.000112044 62 6 0.000180195 -0.000203045 -0.000390350 63 6 0.000186991 -0.000081047 -0.000134462 64 6 -0.000026816 0.000023670 0.000263777 65 1 0.000190178 0.000100289 0.000083513 66 6 0.000125338 0.000261356 0.000058606 67 1 -0.000006100 -0.000020721 0.000080542 68 6 0.000223112 -0.000412997 0.000016338 69 1 -0.000081554 -0.000220918 0.000167576 70 6 -0.000343094 -0.000139320 -0.000186081 71 6 0.000048315 -0.000553811 -0.000236357 72 1 -0.001024147 0.000237198 0.000660040 73 6 -0.000419534 -0.000089291 -0.000683226 74 1 -0.000459360 -0.000111906 0.000202442 75 1 0.000460644 -0.000061983 -0.000054889 76 1 0.000144918 -0.000051441 0.000387645 77 6 0.000141636 -0.000062256 -0.000190489 78 1 -0.000645804 -0.000893501 -0.000692595 79 1 0.000554184 -0.000091818 0.000469150 80 1 0.000322824 -0.000212807 0.000184289 81 6 -0.000570746 0.000135435 0.000072468 82 1 0.000551306 0.000214412 -0.000254487 83 6 0.000262516 -0.000215994 -0.001917839 84 6 0.000268701 0.000110691 0.000303191 85 6 -0.000180423 -0.000272742 0.000116569 86 1 -0.000039277 -0.000006497 -0.000168128 87 6 0.000034458 -0.000210550 -0.000150500 88 1 -0.000051371 0.000019955 -0.000134703 89 6 0.000646400 0.000350677 -0.000534013 90 1 0.000317999 -0.000117142 -0.000886848 91 6 -0.000118630 -0.000467681 -0.000047971 92 6 -0.000578860 0.000026708 0.000858072 93 1 0.000348067 0.001359206 0.000609457 94 6 0.000057761 0.000078925 -0.000207227 95 1 0.000094951 -0.000038281 -0.000026680 96 1 -0.000044878 0.000038431 0.000051616 97 1 -0.000223777 0.000034506 -0.000205815 98 6 0.000868056 0.000287188 -0.000071185 99 1 -0.000148271 0.000138660 0.000159009 100 1 0.000020873 -0.000052454 0.000129384 101 1 0.000016294 0.000078386 0.000180516 102 6 0.000228150 0.000836214 0.000856510 103 1 0.000306747 -0.000153484 0.000182609 104 6 0.000040870 0.000251415 0.000460792 105 1 0.000259022 0.000023016 -0.000161578 106 1 -0.000060924 -0.000143579 -0.000048357 107 1 -0.000202497 0.000559688 0.000333627 108 6 -0.000875401 0.000035837 0.000990195 109 1 -0.000244240 0.000044604 -0.000116159 110 1 0.000006419 0.000167347 0.000005859 111 1 -0.000119875 -0.000306872 0.000616950 112 6 -0.000020631 0.000206487 0.000497870 113 1 -0.000001045 0.000088117 -0.000001727 114 1 -0.000382026 0.000474893 -0.000392835 115 1 -0.000181945 0.000464775 0.000161474 116 6 -0.000114702 -0.000317975 -0.000119577 117 1 -0.000149199 -0.000130161 0.000156091 118 1 -0.000018288 0.000006998 0.000057212 119 1 0.000132669 -0.000080496 -0.000352182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085662 RMS 0.000422242 Leave Link 716 at Sat Oct 7 17:16:06 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007029054 RMS 0.000993075 Search for a local minimum. Step number 54 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99307D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 53 54 ITU= 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 ITU= -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- -0.42469 0.00000 0.00045 0.00122 0.00218 Eigenvalues --- 0.00227 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00234 0.00237 0.00239 0.00242 0.00247 Eigenvalues --- 0.00251 0.00279 0.00301 0.00444 0.00477 Eigenvalues --- 0.00527 0.00658 0.00805 0.00838 0.00944 Eigenvalues --- 0.01124 0.01169 0.01217 0.01248 0.01284 Eigenvalues --- 0.01336 0.01387 0.01430 0.01555 0.01768 Eigenvalues --- 0.01838 0.01902 0.01944 0.02021 0.02092 Eigenvalues --- 0.02110 0.02115 0.02122 0.02124 0.02135 Eigenvalues --- 0.02143 0.02149 0.02157 0.02160 0.02167 Eigenvalues --- 0.02186 0.02196 0.02197 0.02211 0.02240 Eigenvalues --- 0.02408 0.02509 0.02706 0.02951 0.03137 Eigenvalues --- 0.03392 0.03689 0.03744 0.03770 0.03797 Eigenvalues --- 0.03866 0.03918 0.03999 0.04152 0.04365 Eigenvalues --- 0.04754 0.04820 0.04869 0.04894 0.04910 Eigenvalues --- 0.04966 0.04995 0.05119 0.05188 0.05244 Eigenvalues --- 0.05332 0.05355 0.05387 0.05399 0.05406 Eigenvalues --- 0.05412 0.05444 0.05447 0.05448 0.05454 Eigenvalues --- 0.05456 0.05460 0.05472 0.05478 0.05483 Eigenvalues --- 0.05498 0.05517 0.05526 0.05530 0.05538 Eigenvalues --- 0.05544 0.05549 0.05555 0.05559 0.05574 Eigenvalues --- 0.05578 0.05580 0.05587 0.05588 0.05592 Eigenvalues --- 0.05610 0.05627 0.05638 0.05662 0.05752 Eigenvalues --- 0.05812 0.05891 0.05978 0.06621 0.06935 Eigenvalues --- 0.07943 0.08381 0.08452 0.08667 0.10053 Eigenvalues --- 0.11571 0.12568 0.13250 0.14363 0.14788 Eigenvalues --- 0.14944 0.15145 0.15447 0.15551 0.15670 Eigenvalues --- 0.15795 0.15855 0.15897 0.15944 0.15965 Eigenvalues --- 0.15979 0.15987 0.15993 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16005 0.16005 0.16009 0.16012 Eigenvalues --- 0.16014 0.16018 0.16020 0.16022 0.16030 Eigenvalues --- 0.16041 0.16044 0.16048 0.16051 0.16067 Eigenvalues --- 0.16082 0.16090 0.16095 0.16116 0.16148 Eigenvalues --- 0.16192 0.16201 0.16268 0.16289 0.16503 Eigenvalues --- 0.16661 0.16841 0.17175 0.17348 0.17498 Eigenvalues --- 0.17655 0.17897 0.18179 0.18262 0.18502 Eigenvalues --- 0.18845 0.18978 0.19204 0.19547 0.19881 Eigenvalues --- 0.20819 0.21677 0.22102 0.22140 0.22221 Eigenvalues --- 0.22365 0.23058 0.23421 0.23554 0.23606 Eigenvalues --- 0.23661 0.24412 0.24771 0.24815 0.25035 Eigenvalues --- 0.25059 0.25440 0.25738 0.26362 0.26849 Eigenvalues --- 0.27828 0.28057 0.28130 0.28205 0.28240 Eigenvalues --- 0.28278 0.28323 0.28395 0.28400 0.28453 Eigenvalues --- 0.28472 0.28496 0.28538 0.28578 0.28755 Eigenvalues --- 0.28920 0.29078 0.29331 0.29747 0.29802 Eigenvalues --- 0.30143 0.30389 0.30685 0.31128 0.31935 Eigenvalues --- 0.32790 0.33053 0.33599 0.33640 0.33745 Eigenvalues --- 0.33771 0.33780 0.33789 0.33791 0.33795 Eigenvalues --- 0.33798 0.33808 0.33814 0.33818 0.33823 Eigenvalues --- 0.33826 0.33839 0.33842 0.33846 0.33858 Eigenvalues --- 0.33861 0.33878 0.33884 0.33888 0.33896 Eigenvalues --- 0.33899 0.33902 0.33915 0.33920 0.33921 Eigenvalues --- 0.33922 0.33934 0.33941 0.33960 0.33966 Eigenvalues --- 0.34006 0.34022 0.34037 0.34044 0.34052 Eigenvalues --- 0.34068 0.34087 0.34110 0.34147 0.34179 Eigenvalues --- 0.34253 0.34298 0.34320 0.34381 0.34410 Eigenvalues --- 0.34515 0.34528 0.34629 0.34713 0.34807 Eigenvalues --- 0.34896 0.34916 0.34917 0.34921 0.34921 Eigenvalues --- 0.34932 0.34988 0.35013 0.35031 0.35061 Eigenvalues --- 0.35179 0.35244 0.35468 0.36088 0.36473 Eigenvalues --- 0.37007 0.38188 0.39330 0.39889 0.40539 Eigenvalues --- 0.40703 0.42542 0.42683 0.42964 0.43599 Eigenvalues --- 0.44113 0.45147 0.45255 0.45361 0.45470 Eigenvalues --- 0.45492 0.45622 0.45897 0.46298 0.46632 Eigenvalues --- 0.46641 0.46683 0.47010 0.50710 0.53781 Eigenvalues --- 0.59857 0.68982 0.78645 1.08345 1.25590 Eigenvalues --- 2.73423 Eigenvalue 1 is -4.25D-01 should be greater than 0.000000 Eigenvector: D2 A8 A62 A117 A63 1 0.22074 0.21546 0.20480 -0.19345 -0.18682 A25 R2 A195 A199 A6 1 -0.16099 0.14805 -0.14197 0.13970 -0.13489 Eigenvalue 2 is 8.43D-08 Eigenvector: D126 D123 D128 D125 D127 1 0.28832 0.28664 0.28202 0.28034 0.27323 D124 D94 D1 D107 D2 1 0.27155 -0.19402 -0.16871 0.16316 -0.16160 Use linear search instead of GDIIS. RFO step: Lambda=-4.24690666D-01 EMin=-4.24690131D-01 I= 1 Eig= -4.25D-01 Dot1= 6.36D-05 I= 1 Stepn= 1.33D-01 RXN= 1.33D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.36D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.33D-01 in eigenvector direction(s). Step.Grad= 1.40D-05. Quartic linear search produced a step of -0.98734. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11630748 RMS(Int)= 0.00106064 Iteration 2 RMS(Cart)= 0.00388406 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00002283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002283 ITry= 1 IFail=0 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77587 -0.00015 -0.00069 0.00912 0.00843 4.78429 R2 3.77949 0.00225 0.00426 0.01972 0.02398 3.80348 R3 3.79736 0.00203 -0.00118 0.01174 0.01056 3.80792 R4 4.72165 0.00064 -0.00077 -0.00764 -0.00841 4.71323 R5 3.79969 0.00017 -0.00270 -0.01445 -0.01716 3.78254 R6 3.79342 0.00221 0.00615 -0.01172 -0.00556 3.78786 R7 2.67988 0.00152 -0.00117 0.01105 0.00987 2.68975 R8 2.68377 -0.00127 -0.00113 -0.00478 -0.00589 2.67788 R9 2.64908 0.00080 0.00188 0.00175 0.00362 2.65271 R10 2.88376 0.00032 0.00047 -0.00165 -0.00118 2.88258 R11 2.05686 -0.00004 -0.00022 -0.00099 -0.00122 2.05564 R12 2.63266 -0.00029 -0.00047 -0.00162 -0.00210 2.63056 R13 2.05767 0.00002 0.00009 0.00006 0.00015 2.05783 R14 2.63045 -0.00069 0.00010 -0.00688 -0.00679 2.62367 R15 2.05663 0.00031 0.00065 0.00131 0.00196 2.05859 R16 2.65171 -0.00130 -0.00241 -0.00008 -0.00249 2.64922 R17 2.89594 -0.00333 -0.00785 -0.00598 -0.01383 2.88211 R18 2.07270 -0.00086 -0.00117 -0.00407 -0.00524 2.06746 R19 2.91340 0.00017 0.00079 0.00273 0.00352 2.91692 R20 2.91433 -0.00008 -0.00114 -0.00127 -0.00241 2.91192 R21 2.07536 -0.00010 -0.00045 -0.00117 -0.00162 2.07374 R22 2.07526 0.00009 0.00024 0.00030 0.00055 2.07580 R23 2.07374 0.00009 0.00015 0.00020 0.00035 2.07409 R24 2.07166 -0.00003 0.00133 0.00102 0.00234 2.07400 R25 2.07594 -0.00003 0.00000 -0.00017 -0.00016 2.07578 R26 2.07692 -0.00015 -0.00035 -0.00070 -0.00105 2.07587 R27 2.07111 -0.00130 -0.00377 -0.00347 -0.00724 2.06387 R28 2.91098 -0.00083 -0.00242 -0.00286 -0.00529 2.90570 R29 2.91555 -0.00020 -0.00032 0.00026 -0.00005 2.91549 R30 2.07670 -0.00007 -0.00019 -0.00099 -0.00118 2.07553 R31 2.07584 -0.00016 -0.00031 0.00036 0.00005 2.07589 R32 2.06707 0.00090 0.00155 -0.00057 0.00097 2.06805 R33 2.07428 0.00001 0.00001 0.00059 0.00060 2.07488 R34 2.07650 0.00001 0.00008 -0.00091 -0.00082 2.07568 R35 2.07400 0.00042 0.00106 0.00057 0.00164 2.07563 R36 2.68173 0.00206 0.00056 0.00161 0.00217 2.68390 R37 2.68052 0.00010 -0.00010 -0.00654 -0.00664 2.67388 R38 2.64909 0.00071 0.00086 0.00397 0.00483 2.65392 R39 2.88123 0.00017 0.00108 -0.00381 -0.00273 2.87850 R40 2.05811 -0.00029 -0.00063 -0.00171 -0.00234 2.05577 R41 2.63305 -0.00042 -0.00010 -0.00425 -0.00436 2.62870 R42 2.05771 0.00005 0.00001 0.00053 0.00054 2.05825 R43 2.63127 -0.00123 -0.00106 -0.00624 -0.00730 2.62397 R44 2.05725 -0.00018 -0.00023 -0.00112 -0.00135 2.05590 R45 2.64892 0.00024 -0.00033 0.00250 0.00217 2.65109 R46 2.88385 0.00206 0.00551 0.00678 0.01230 2.89614 R47 2.06055 -0.00199 -0.00148 -0.01054 -0.01202 2.04853 R48 2.90996 0.00009 0.00034 0.00215 0.00249 2.91246 R49 2.91185 -0.00015 0.00064 0.00144 0.00208 2.91393 R50 2.07702 -0.00018 -0.00062 -0.00168 -0.00229 2.07472 R51 2.07569 -0.00009 -0.00035 -0.00019 -0.00054 2.07515 R52 2.07014 -0.00085 -0.00178 0.00530 0.00351 2.07365 R53 2.07360 -0.00079 -0.00104 0.00048 -0.00055 2.07305 R54 2.07662 0.00006 0.00016 0.00028 0.00044 2.07706 R55 2.07599 -0.00021 -0.00037 -0.00028 -0.00065 2.07535 R56 2.07267 0.00054 0.00220 0.00163 0.00383 2.07650 R57 2.91597 -0.00041 -0.00299 -0.00157 -0.00455 2.91142 R58 2.91262 0.00024 0.00100 0.00317 0.00417 2.91679 R59 2.07725 -0.00064 -0.00156 -0.00290 -0.00446 2.07279 R60 2.07657 -0.00014 -0.00096 0.00060 -0.00035 2.07621 R61 2.07286 -0.00010 -0.00173 -0.00238 -0.00412 2.06874 R62 2.07605 -0.00121 -0.00248 -0.00397 -0.00645 2.06960 R63 2.07628 -0.00001 0.00006 0.00003 0.00008 2.07636 R64 2.07510 0.00036 0.00102 -0.00063 0.00039 2.07549 R65 2.67834 0.00172 -0.00044 -0.00498 -0.00541 2.67294 R66 2.68594 -0.00091 -0.00038 -0.00400 -0.00438 2.68157 R67 2.65146 0.00057 0.00023 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1.08104 D232 -1.01730 0.00006 -0.00060 0.00066 0.00006 -1.01724 D233 -3.10453 0.00008 -0.00054 0.00123 0.00069 -3.10384 D234 3.11712 -0.00055 -0.00421 -0.00147 -0.00569 3.11144 D235 1.01934 -0.00063 -0.00511 -0.00108 -0.00618 1.01316 D236 -1.06789 -0.00062 -0.00504 -0.00050 -0.00555 -1.07344 D237 -3.10302 0.00079 0.01421 -0.00869 0.00545 -3.09757 D238 0.07432 0.00101 0.02013 -0.00982 0.01022 0.08454 D239 0.04868 -0.00010 -0.00214 -0.00473 -0.00689 0.04180 D240 -3.05716 0.00012 0.00378 -0.00586 -0.00212 -3.05928 D241 3.11107 -0.00079 -0.01342 0.00936 -0.00418 3.10689 D242 -0.08011 -0.00055 -0.01190 0.00808 -0.00391 -0.08402 D243 -0.04020 0.00005 0.00226 0.00542 0.00767 -0.03252 D244 3.05181 0.00029 0.00378 0.00414 0.00794 3.05975 D245 3.12606 0.00013 0.00255 0.00032 0.00288 3.12894 D246 -0.02069 0.00008 0.00067 0.00130 0.00194 -0.01875 D247 -0.04877 -0.00007 -0.00298 0.00092 -0.00210 -0.05087 D248 3.08766 -0.00012 -0.00486 0.00190 -0.00304 3.08463 D249 -0.04376 0.00019 0.00453 -0.00166 0.00286 -0.04090 D250 -2.09601 -0.00008 0.00122 -0.00147 -0.00025 -2.09626 D251 1.99674 0.00035 0.00518 -0.00386 0.00131 1.99804 D252 3.13319 0.00036 0.01027 -0.00265 0.00762 3.14082 D253 1.08095 0.00008 0.00696 -0.00246 0.00451 1.08546 D254 -1.10949 0.00051 0.01092 -0.00485 0.00607 -1.10343 D255 3.13393 0.00002 0.00204 0.00051 0.00256 3.13650 D256 -0.01580 -0.00001 0.00077 0.00179 0.00257 -0.01323 D257 -0.01286 -0.00004 0.00014 0.00149 0.00161 -0.01125 D258 3.12060 -0.00007 -0.00114 0.00278 0.00162 3.12221 D259 -3.12416 -0.00004 0.00013 -0.00106 -0.00093 -3.12508 D260 0.02483 -0.00010 -0.00077 -0.00129 -0.00203 0.02280 D261 0.00932 -0.00007 -0.00115 0.00021 -0.00094 0.00838 D262 -3.12488 -0.00013 -0.00204 -0.00002 -0.00205 -3.12692 D263 0.00301 0.00009 -0.00071 -0.00235 -0.00307 -0.00005 D264 -3.08979 -0.00018 -0.00231 -0.00102 -0.00337 -3.09315 D265 -3.13116 0.00004 -0.00159 -0.00258 -0.00416 -3.13532 D266 0.05922 -0.00023 -0.00319 -0.00125 -0.00446 0.05477 D267 0.63110 -0.00036 -0.00879 -0.00086 -0.00965 0.62144 D268 -1.39607 -0.00103 -0.01071 0.00934 -0.00145 -1.39752 D269 2.70196 -0.00002 -0.00756 -0.00573 -0.01323 2.68873 D270 -2.56042 -0.00016 -0.00735 -0.00245 -0.00978 -2.57020 D271 1.69560 -0.00083 -0.00926 0.00775 -0.00157 1.69402 D272 -0.48956 0.00018 -0.00611 -0.00731 -0.01335 -0.50291 D273 -1.06511 0.00011 0.00511 -0.00170 0.00341 -1.06170 D274 3.13098 0.00008 0.00547 -0.00218 0.00329 3.13427 D275 1.04134 0.00018 0.00646 -0.00163 0.00483 1.04617 D276 -3.13892 0.00023 0.00466 0.00021 0.00487 -3.13405 D277 1.05717 0.00020 0.00501 -0.00027 0.00474 1.06191 D278 -1.03248 0.00029 0.00601 0.00028 0.00629 -1.02619 D279 1.11917 -0.00031 0.00049 0.00191 0.00240 1.12157 D280 -0.96793 -0.00034 0.00084 0.00143 0.00228 -0.96566 D281 -3.05757 -0.00025 0.00184 0.00198 0.00382 -3.05376 D282 -0.98664 0.00038 0.00195 -0.00066 0.00129 -0.98536 D283 -3.07946 0.00034 0.00096 0.00089 0.00185 -3.07761 D284 1.11201 0.00027 0.00021 0.00068 0.00089 1.11290 D285 1.07541 -0.00020 -0.00116 -0.00243 -0.00359 1.07182 D286 -1.01741 -0.00023 -0.00215 -0.00088 -0.00303 -1.02044 D287 -3.10912 -0.00031 -0.00289 -0.00109 -0.00399 -3.11311 D288 3.09983 -0.00002 0.00200 -0.00185 0.00015 3.09998 D289 1.00701 -0.00006 0.00101 -0.00031 0.00071 1.00772 D290 -1.08471 -0.00013 0.00027 -0.00051 -0.00024 -1.08495 D291 -1.11304 -0.00058 -0.00174 -0.00348 -0.00518 -1.11822 D292 3.07647 -0.00055 -0.00157 -0.00733 -0.00887 3.06760 D293 0.97588 -0.00067 -0.00329 -0.00533 -0.00856 0.96732 D294 3.13362 -0.00016 -0.00013 0.00438 0.00424 3.13786 D295 1.03994 -0.00014 0.00003 0.00053 0.00056 1.04049 D296 -1.06065 -0.00026 -0.00169 0.00253 0.00086 -1.05979 D297 1.10402 0.00076 0.00502 0.00547 0.01044 1.11446 D298 -0.98965 0.00079 0.00519 0.00161 0.00675 -0.98290 D299 -3.09025 0.00066 0.00347 0.00362 0.00706 -3.08319 D300 -0.91610 -0.00003 0.00590 -0.00153 0.00446 -0.91164 D301 -3.01324 0.00002 0.00637 -0.00031 0.00614 -3.00710 D302 1.19467 0.00014 0.00829 -0.00092 0.00744 1.20211 D303 1.16347 0.00007 0.00727 -0.00031 0.00697 1.17045 D304 -0.93367 0.00011 0.00774 0.00091 0.00866 -0.92501 D305 -3.00894 0.00024 0.00966 0.00030 0.00995 -2.99898 D306 -3.08979 -0.00003 0.00587 0.00321 0.00901 -3.08079 D307 1.09625 0.00002 0.00634 0.00444 0.01069 1.10694 D308 -0.97902 0.00014 0.00826 0.00383 0.01199 -0.96703 Item Value Threshold Converged? Maximum Force 0.007029 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.506369 0.001800 NO RMS Displacement 0.118455 0.001200 NO Predicted change in Energy=-4.698922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 17:16:07 2017, MaxMem= 2147483648 cpu: 9.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.44D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.901232 -0.458106 0.726104 2 33 0 -1.780892 -0.029322 0.551328 3 32 0 0.065457 -0.648701 -1.006899 4 6 0 3.645728 -1.345850 0.257425 5 6 0 3.770192 -2.494831 -0.573413 6 6 0 5.054516 -2.964111 -0.890911 7 1 0 5.153760 -3.821665 -1.552769 8 6 0 6.199784 -2.367548 -0.371070 9 1 0 7.186400 -2.745283 -0.635131 10 6 0 6.064849 -1.308964 0.517077 11 1 0 6.950052 -0.866098 0.972041 12 6 0 4.805741 -0.793651 0.855372 13 6 0 2.588819 -3.262530 -1.158074 14 1 0 1.670809 -2.916774 -0.673653 15 6 0 2.663051 -4.778421 -0.876711 16 1 0 3.508902 -5.244099 -1.398166 17 1 0 1.742685 -5.263658 -1.228996 18 1 0 2.773210 -4.974953 0.197479 19 6 0 2.454681 -2.998560 -2.670281 20 1 0 2.328341 -1.929053 -2.881776 21 1 0 1.585040 -3.533429 -3.075547 22 1 0 3.354871 -3.346062 -3.195266 23 6 0 4.796991 0.305107 1.913070 24 1 0 3.763789 0.596680 2.113770 25 6 0 5.544568 1.561027 1.435474 26 1 0 6.599586 1.329772 1.236055 27 1 0 5.506024 2.340800 2.208262 28 1 0 5.090777 1.954402 0.520617 29 6 0 5.363168 -0.210834 3.252293 30 1 0 4.805047 -1.090596 3.598811 31 1 0 5.291631 0.576024 4.015331 32 1 0 6.419991 -0.493419 3.153778 33 6 0 2.283013 1.455435 0.223020 34 6 0 2.900924 1.863387 -0.988959 35 6 0 3.167610 3.229075 -1.178935 36 1 0 3.651818 3.546217 -2.100029 37 6 0 2.829939 4.180291 -0.221766 38 1 0 3.057964 5.232347 -0.387582 39 6 0 2.176403 3.777603 0.935294 40 1 0 1.879776 4.521664 1.671497 41 6 0 1.879042 2.426707 1.169349 42 6 0 3.279712 0.924339 -2.126922 43 1 0 3.001980 -0.086349 -1.850322 44 6 0 4.798138 0.912291 -2.390649 45 1 0 5.155241 1.901773 -2.704940 46 1 0 5.029197 0.198150 -3.192203 47 1 0 5.348268 0.612177 -1.489859 48 6 0 2.490649 1.270739 -3.405636 49 1 0 1.412710 1.176891 -3.224891 50 1 0 2.769937 0.584556 -4.217575 51 1 0 2.703297 2.296705 -3.734688 52 6 0 1.121330 2.066521 2.451895 53 1 0 0.890030 0.992587 2.427282 54 6 0 -0.225641 2.807314 2.554461 55 1 0 -0.077301 3.891464 2.630258 56 1 0 -0.770156 2.475846 3.449303 57 1 0 -0.850832 2.607725 1.678257 58 6 0 1.980044 2.325824 3.707983 59 1 0 2.912607 1.752545 3.674677 60 1 0 1.428110 2.037370 4.613217 61 1 0 2.238321 3.390179 3.789920 62 6 0 -2.995411 1.466773 0.009869 63 6 0 -2.631122 2.514147 -0.868190 64 6 0 -3.624360 3.422239 -1.269115 65 1 0 -3.360444 4.211113 -1.970487 66 6 0 -4.927489 3.338504 -0.784246 67 1 0 -5.683830 4.047882 -1.116256 68 6 0 -5.247167 2.358663 0.153762 69 1 0 -6.250868 2.317744 0.573194 70 6 0 -4.294990 1.421783 0.577938 71 6 0 -1.216006 2.731927 -1.410957 72 1 0 -0.524293 2.063961 -0.883473 73 6 0 -0.727101 4.171308 -1.144613 74 1 0 -1.298570 4.900376 -1.733054 75 1 0 0.330478 4.254118 -1.420408 76 1 0 -0.826484 4.431626 -0.083536 77 6 0 -1.116729 2.405160 -2.915410 78 1 0 -1.304780 1.343790 -3.110440 79 1 0 -0.115099 2.647900 -3.288807 80 1 0 -1.850511 2.993894 -3.481861 81 6 0 -4.706533 0.440199 1.681331 82 1 0 -3.857981 -0.209973 1.914500 83 6 0 -2.986587 -1.548858 0.046228 84 6 0 -3.561134 -1.619830 -1.240747 85 6 0 -4.439389 -2.671571 -1.530427 86 1 0 -4.892940 -2.721507 -2.518676 87 6 0 -4.731580 -3.647890 -0.583979 88 1 0 -5.420850 -4.456095 -0.825468 89 6 0 -4.130132 -3.592229 0.672258 90 1 0 -4.352469 -4.367522 1.399326 91 6 0 -3.251978 -2.550817 1.012698 92 6 0 -3.238584 -0.638312 -2.357427 93 1 0 -2.548129 0.111530 -1.968576 94 6 0 -4.487150 0.119846 -2.850529 95 1 0 -5.236141 -0.577278 -3.252253 96 1 0 -4.209889 0.821363 -3.649023 97 1 0 -4.940949 0.690888 -2.033861 98 6 0 -2.515578 -1.346665 -3.517766 99 1 0 -1.605883 -1.846043 -3.155493 100 1 0 -2.231523 -0.614598 -4.286069 101 1 0 -3.159456 -2.102673 -3.985397 102 6 0 -2.559005 -2.551822 2.375464 103 1 0 -2.432885 -1.505335 2.689612 104 6 0 -1.146738 -3.147753 2.206616 105 1 0 -1.219159 -4.199689 1.895231 106 1 0 -0.584153 -3.098246 3.150175 107 1 0 -0.587668 -2.596874 1.437787 108 6 0 -3.338150 -3.251445 3.505673 109 1 0 -4.363270 -2.859539 3.574221 110 1 0 -2.829581 -3.080741 4.463369 111 1 0 -3.395743 -4.337157 3.361103 112 6 0 -5.875470 -0.468510 1.255013 113 1 0 -6.128593 -1.164814 2.066889 114 1 0 -5.613919 -1.053476 0.366920 115 1 0 -6.768002 0.131521 1.031126 116 6 0 -5.040747 1.199183 2.984350 117 1 0 -4.194189 1.822400 3.302011 118 1 0 -5.271805 0.482374 3.784519 119 1 0 -5.912873 1.851839 2.848449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761094 0.0414708 0.0369722 Leave Link 202 at Sat Oct 7 17:16:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10994.1778745779 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3344442307 Hartrees. Nuclear repulsion after empirical dispersion term = 10993.8434303473 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 17:16:08 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8418900694 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1512 1526 1529 1535 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 17:23:28 2017, MaxMem= 2147483648 cpu: 3520.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 17:23:29 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014327 0.002275 -0.003873 Ang= -1.72 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.021310 0.004611 -0.005494 Ang= -2.58 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.27D-02 Max alpha theta= 1.000 degrees. Max beta theta= 0.998 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0069 S= 1.0023 Leave Link 401 at Sat Oct 7 17:23:56 2017, MaxMem= 2147483648 cpu: 211.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20612754875 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20612754875 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 4.19D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 409.011 Goal= None Shift= 0.000 Gap= 413.564 Goal= None Shift= 0.000 GapD= 409.011 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.25D-04 MaxDP=1.03D-02 OVMax= 1.86D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -8421.22071997607 Delta-E= -0.014592427320 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22071997607 IErMin= 2 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 4.19D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.266D-01 0.973D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.265D-01 0.973D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=1.43D-02 DE=-1.46D-02 OVMax= 6.61D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.01D-05 CP: 1.00D+00 9.13D-01 E= -8421.21866894799 Delta-E= 0.002051028077 Rises=F Damp=F DIIS: error= 8.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22071997607 IErMin= 2 ErrMin= 2.16D-04 ErrMax= 8.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-03 BMatP= 9.12D-04 IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 Coeff-Com: 0.278D-02 0.746D+00 0.251D+00 Coeff-En: 0.000D+00 0.835D+00 0.165D+00 Coeff: 0.724D-03 0.812D+00 0.187D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=1.26D-02 DE= 2.05D-03 OVMax= 6.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 9.64D-01 2.79D-01 E= -8421.22087127540 Delta-E= -0.002202327403 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22087127540 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 9.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.134D-02 0.501D+00 0.115D+00 0.386D+00 Coeff-En: 0.000D+00 0.328D+00 0.000D+00 0.672D+00 Coeff: -0.134D-02 0.500D+00 0.115D+00 0.386D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.06D-06 MaxDP=1.47D-03 DE=-2.20D-03 OVMax= 8.20D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 9.75D-01 2.67D-01 4.43D-01 E= -8421.22098555554 Delta-E= -0.000114280145 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22098555554 IErMin= 5 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 4.74D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.299D+00 0.605D-01 0.280D+00 0.361D+00 Coeff: -0.107D-02 0.299D+00 0.605D-01 0.280D+00 0.361D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=8.11D-04 DE=-1.14D-04 OVMax= 4.09D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22276650383 Delta-E= -0.001780948289 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22276650383 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=8.11D-04 DE=-1.78D-03 OVMax= 4.21D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 E= -8421.22275947926 Delta-E= 0.000007024566 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22276650383 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.62D-03 DE= 7.02D-06 OVMax= 8.47D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.30D-06 CP: 1.00D+00 9.59D-01 E= -8421.22275452272 Delta-E= 0.000004956542 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22276650383 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-01 0.500D+00 0.443D+00 Coeff: 0.570D-01 0.500D+00 0.443D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.69D-03 DE= 4.96D-06 OVMax= 8.74D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.02D+00 2.25D-01 E= -8421.22277196194 Delta-E= -0.000017439223 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22277196194 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-03 0.385D+00 0.380D+00 0.236D+00 Coeff: -0.580D-03 0.385D+00 0.380D+00 0.236D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=7.66D-04 DE=-1.74D-05 OVMax= 3.80D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 8.76D-07 CP: 1.00D+00 1.01D+00 4.80D-01 3.56D-01 E= -8421.22277817195 Delta-E= -0.000006210004 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22277817195 IErMin= 5 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.214D+00 0.218D+00 0.167D+00 0.407D+00 Coeff: -0.616D-02 0.214D+00 0.218D+00 0.167D+00 0.407D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=8.32D-05 DE=-6.21D-06 OVMax= 3.30D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 1.02D+00 4.65D-01 4.16D-01 7.78D-01 E= -8421.22277832961 Delta-E= -0.000000157663 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22277832961 IErMin= 6 ErrMin= 3.82D-06 ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 5.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02 0.744D-01 0.771D-01 0.680D-01 0.273D+00 0.511D+00 Coeff: -0.368D-02 0.744D-01 0.771D-01 0.680D-01 0.273D+00 0.511D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=3.51D-05 DE=-1.58D-07 OVMax= 4.78D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.02D+00 4.64D-01 4.11D-01 8.03D-01 CP: 1.03D+00 E= -8421.22277834026 Delta-E= -0.000000010652 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22277834026 IErMin= 7 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 6.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.114D-01 0.126D-01 0.157D-01 0.128D+00 0.405D+00 Coeff-Com: 0.428D+00 Coeff: -0.158D-02 0.114D-01 0.126D-01 0.157D-01 0.128D+00 0.405D+00 Coeff: 0.428D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=1.93D-05 DE=-1.07D-08 OVMax= 2.31D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 1.02D+00 4.65D-01 4.15D-01 8.26D-01 CP: 1.09D+00 8.34D-01 E= -8421.22277834819 Delta-E= -0.000000007924 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22277834819 IErMin= 8 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.574D-02-0.543D-02-0.189D-02 0.391D-01 0.179D+00 Coeff-Com: 0.281D+00 0.515D+00 Coeff: -0.441D-03-0.574D-02-0.543D-02-0.189D-02 0.391D-01 0.179D+00 Coeff: 0.281D+00 0.515D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.07D-05 DE=-7.92D-09 OVMax= 7.85D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.02D+00 4.66D-01 4.18D-01 8.42D-01 CP: 1.09D+00 8.56D-01 8.61D-01 E= -8421.22277834845 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22277834845 IErMin= 9 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04-0.561D-02-0.558D-02-0.378D-02 0.301D-02 0.457D-01 Coeff-Com: 0.105D+00 0.329D+00 0.532D+00 Coeff: -0.128D-04-0.561D-02-0.558D-02-0.378D-02 0.301D-02 0.457D-01 Coeff: 0.105D+00 0.329D+00 0.532D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=3.97D-06 DE=-2.62D-10 OVMax= 4.13D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.91D-09 CP: 1.00D+00 1.02D+00 4.66D-01 4.19D-01 8.47D-01 CP: 1.10D+00 8.53D-01 8.85D-01 9.53D-01 E= -8421.22277834841 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22277834845 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.328D-02-0.331D-02-0.248D-02-0.503D-02 0.155D-02 Coeff-Com: 0.247D-01 0.141D+00 0.387D+00 0.460D+00 Coeff: 0.901D-04-0.328D-02-0.331D-02-0.248D-02-0.503D-02 0.155D-02 Coeff: 0.247D-01 0.141D+00 0.387D+00 0.460D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=7.41D-07 DE= 3.64D-11 OVMax= 2.01D-06 SCF Done: E(UB97D) = -8421.22277835 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403819637511D+03 PE=-4.199485962449D+04 EE= 1.417597377828D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 17:39:39 2017, MaxMem= 2147483648 cpu: 7528.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 17:39:46 2017, MaxMem= 2147483648 cpu: 41.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 17:39:46 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 17:41:46 2017, MaxMem= 2147483648 cpu: 946.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 7.60046129D-02 1.38673650D-01 1.45346494D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.002035337 0.003283583 -0.005551437 2 33 -0.003325226 -0.000156363 0.001341088 3 32 -0.002823995 0.000148251 -0.000459742 4 6 0.000117675 0.000706084 -0.002819052 5 6 0.000174448 -0.001174873 0.001207570 6 6 0.000888336 -0.000209289 0.000167844 7 1 0.000385014 0.000439447 -0.000186522 8 6 -0.000424936 0.000894581 -0.000904124 9 1 0.000031046 0.000074916 -0.000068928 10 6 -0.000825018 -0.000716904 0.000299324 11 1 0.000270640 0.000538121 -0.000337418 12 6 -0.002807602 -0.000214091 0.000959244 13 6 0.001267058 -0.001082548 0.000408729 14 1 0.002095423 -0.001726353 0.000597642 15 6 -0.000345808 -0.000604877 0.000208381 16 1 -0.000382971 0.000108863 -0.000161483 17 1 -0.000002990 -0.000241747 -0.000014680 18 1 0.000000274 -0.000224562 -0.000013338 19 6 0.000941730 -0.000115873 -0.000174826 20 1 -0.000018308 -0.000370861 0.000421806 21 1 0.000072244 0.000020275 -0.000239460 22 1 -0.000020606 0.000089568 -0.000221753 23 6 0.000497025 -0.000535404 0.000474141 24 1 0.000932436 -0.000295915 -0.000429188 25 6 0.000645652 -0.001036991 0.001292420 26 1 -0.000016630 -0.000284070 -0.000133192 27 1 0.000087367 -0.000099399 -0.000165144 28 1 -0.000313860 -0.000564756 -0.000065061 29 6 -0.000369307 0.000304002 -0.000399906 30 1 -0.000024487 -0.000185309 -0.000023571 31 1 0.000115502 -0.000116954 0.000252321 32 1 0.000249644 -0.000053634 -0.000109840 33 6 -0.001447295 0.001310074 -0.001234595 34 6 -0.000257743 -0.001419714 0.001020545 35 6 -0.000312930 0.002001720 -0.000420493 36 1 -0.000356436 0.000204827 -0.000705018 37 6 -0.000670737 -0.001416044 -0.000760261 38 1 0.000023665 0.000172607 0.000019700 39 6 0.001440078 0.001554824 0.003054769 40 1 0.000346040 0.000186591 0.000808875 41 6 0.002162832 -0.000811539 0.003179826 42 6 -0.000206983 -0.002085806 0.000011183 43 1 0.000667432 0.005452773 0.002057031 44 6 -0.000538916 0.000601213 0.000825716 45 1 0.000372714 -0.000646778 0.000083505 46 1 -0.000232365 0.000269936 0.000050390 47 1 0.000815611 0.000113091 -0.000915939 48 6 -0.000854675 0.000791758 -0.000016386 49 1 -0.000629816 0.000170137 -0.000072163 50 1 0.000042947 -0.000029862 0.000036626 51 1 0.000222179 0.000168346 -0.000355092 52 6 -0.000396177 -0.003006527 0.000954360 53 1 0.000003531 -0.000962987 0.000597160 54 6 -0.000150700 0.000176296 -0.000580464 55 1 -0.000107115 -0.001166021 0.000042714 56 1 -0.000155110 0.000058869 -0.000266569 57 1 0.000829724 -0.000119544 -0.000565896 58 6 0.000627574 0.000428772 -0.000583969 59 1 -0.000887221 0.000169927 0.000250695 60 1 0.000038503 0.000057329 -0.000059330 61 1 0.000260948 -0.000278879 -0.000452055 62 6 -0.001411341 0.000614910 0.001905512 63 6 -0.000058479 -0.000915926 -0.001426325 64 6 -0.000360387 0.000328552 0.000206660 65 1 0.000094384 -0.000111837 -0.000115938 66 6 -0.000530938 0.000199325 0.000271769 67 1 0.000010650 -0.000094338 -0.000051751 68 6 -0.000125757 0.000080073 0.000240356 69 1 0.000055770 0.000097511 0.000166681 70 6 0.000747718 0.000437127 0.000745028 71 6 0.000586162 0.000694590 0.001103719 72 1 0.000609284 -0.000140923 0.000308645 73 6 -0.000589448 0.000748568 0.000509031 74 1 0.000405011 -0.000269592 -0.000283381 75 1 -0.000046659 0.000012868 -0.000086040 76 1 -0.000018266 0.000294108 -0.000290133 77 6 0.001488985 -0.000655570 0.001052683 78 1 -0.000051345 0.000439623 0.000127490 79 1 0.000168895 -0.000607917 0.000194939 80 1 0.000267220 -0.000220548 -0.000175380 81 6 0.002720369 -0.001587849 0.000098308 82 1 0.002662775 -0.002167138 0.000774912 83 6 -0.002986280 0.001205549 -0.000056362 84 6 -0.001185169 -0.001420327 -0.000364507 85 6 0.001103254 0.001553398 -0.000581692 86 1 0.000077430 0.000087163 -0.000232883 87 6 0.000257541 0.000322216 -0.000589447 88 1 -0.000159296 -0.000078212 0.000196635 89 6 -0.001564831 -0.001976555 0.001281163 90 1 -0.000150248 0.000467352 0.001147818 91 6 0.001967790 0.003032860 -0.000290020 92 6 0.001908218 -0.000991867 -0.001846350 93 1 0.001196328 0.001311975 -0.001565753 94 6 -0.000607943 0.000519924 -0.000132511 95 1 -0.000239761 -0.000224783 0.000026310 96 1 -0.000235827 0.000196339 0.000059047 97 1 -0.000090366 0.000185619 0.000188806 98 6 -0.000007986 0.000232792 -0.000301379 99 1 -0.000002237 0.000448034 -0.000580898 100 1 -0.000157546 -0.000108702 -0.000099929 101 1 0.000216523 0.000450088 -0.000044566 102 6 0.000833934 0.000381507 -0.000918722 103 1 -0.000542204 0.000150436 -0.000171997 104 6 -0.001052855 0.000553553 0.001552055 105 1 -0.000279908 -0.000348708 -0.000113674 106 1 0.000195821 -0.000006361 -0.000234804 107 1 -0.000823078 0.000796853 0.000243176 108 6 0.000796333 -0.001045728 -0.001280431 109 1 -0.001079177 0.000310804 0.000365586 110 1 0.000131926 -0.000676425 -0.000067627 111 1 -0.000179979 0.000917733 -0.001448723 112 6 -0.000163622 -0.000575037 -0.000194868 113 1 -0.000175170 -0.000514636 -0.000356310 114 1 0.000711814 -0.000497824 0.000722331 115 1 0.000176138 -0.000200709 0.000115589 116 6 -0.000511453 -0.000047844 -0.000725401 117 1 0.000056255 0.000099719 -0.000006469 118 1 -0.000027532 -0.000057914 0.000041252 119 1 0.000284568 -0.000170210 -0.000167939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551437 RMS 0.000970167 Leave Link 716 at Sat Oct 7 17:41:46 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020693968 RMS 0.002542555 Search for a local minimum. Step number 55 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25426D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 ITU= 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 ITU= 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99271. Iteration 1 RMS(Cart)= 0.08219756 RMS(Int)= 0.00051067 Iteration 2 RMS(Cart)= 0.00200620 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78429 -0.00089 -0.00906 0.00000 -0.00906 4.77523 R2 3.80348 -0.00485 -0.01952 0.00000 -0.01952 3.78395 R3 3.80792 -0.00342 -0.01167 0.00000 -0.01167 3.79625 R4 4.71323 0.00069 0.00758 0.00000 0.00758 4.72081 R5 3.78254 0.00714 0.01431 0.00000 0.01431 3.79685 R6 3.78786 0.00532 0.01171 0.00000 0.01171 3.79957 R7 2.68975 -0.00821 -0.01098 0.00000 -0.01098 2.67877 R8 2.67788 0.00126 0.00472 0.00000 0.00472 2.68260 R9 2.65271 -0.00154 -0.00171 0.00000 -0.00171 2.65100 R10 2.88258 -0.00029 0.00164 0.00000 0.00164 2.88422 R11 2.05564 0.00038 0.00098 0.00000 0.00098 2.05662 R12 2.63056 0.00167 0.00161 0.00000 0.00161 2.63218 R13 2.05783 0.00001 -0.00006 0.00000 -0.00006 2.05777 R14 2.62367 0.00352 0.00683 0.00000 0.00683 2.63050 R15 2.05859 -0.00062 -0.00129 0.00000 -0.00129 2.05730 R16 2.64922 0.00183 0.00004 0.00000 0.00004 2.64926 R17 2.88211 0.00264 0.00583 0.00000 0.00583 2.88794 R18 2.06746 0.00238 0.00402 0.00000 0.00402 2.07148 R19 2.91692 -0.00076 -0.00270 0.00000 -0.00270 2.91422 R20 2.91192 0.00044 0.00125 0.00000 0.00125 2.91317 R21 2.07374 0.00042 0.00116 0.00000 0.00116 2.07490 R22 2.07580 -0.00013 -0.00030 0.00000 -0.00030 2.07551 R23 2.07409 -0.00005 -0.00020 0.00000 -0.00020 2.07389 R24 2.07400 0.00027 -0.00099 0.00000 -0.00099 2.07301 R25 2.07578 0.00015 0.00016 0.00000 0.00016 2.07594 R26 2.07587 0.00015 0.00069 0.00000 0.00069 2.07656 R27 2.06387 0.00083 0.00340 0.00000 0.00340 2.06727 R28 2.90570 0.00131 0.00281 0.00000 0.00281 2.90851 R29 2.91549 -0.00023 -0.00027 0.00000 -0.00027 2.91523 R30 2.07553 0.00003 0.00098 0.00000 0.00098 2.07651 R31 2.07589 -0.00004 -0.00036 0.00000 -0.00036 2.07553 R32 2.06805 0.00005 0.00059 0.00000 0.00059 2.06864 R33 2.07488 -0.00017 -0.00059 0.00000 -0.00059 2.07429 R34 2.07568 0.00027 0.00090 0.00000 0.00090 2.07658 R35 2.07563 -0.00023 -0.00055 0.00000 -0.00055 2.07508 R36 2.68390 -0.00537 -0.00159 0.00000 -0.00159 2.68231 R37 2.67388 0.00610 0.00649 0.00000 0.00649 2.68037 R38 2.65392 -0.00219 -0.00393 0.00000 -0.00393 2.64999 R39 2.87850 0.00151 0.00379 0.00000 0.00379 2.88229 R40 2.05577 0.00066 0.00169 0.00000 0.00169 2.05746 R41 2.62870 0.00214 0.00422 0.00000 0.00422 2.63292 R42 2.05825 -0.00018 -0.00053 0.00000 -0.00053 2.05772 R43 2.62397 0.00368 0.00618 0.00000 0.00618 2.63015 R44 2.05590 0.00057 0.00111 0.00000 0.00111 2.05701 R45 2.65109 -0.00080 -0.00249 0.00000 -0.00249 2.64861 R46 2.89614 -0.00199 -0.00666 0.00000 -0.00666 2.88948 R47 2.04853 0.00584 0.01044 0.00000 0.01044 2.05897 R48 2.91246 -0.00046 -0.00213 0.00000 -0.00213 2.91033 R49 2.91393 -0.00055 -0.00143 0.00000 -0.00143 2.91251 R50 2.07472 0.00052 0.00166 0.00000 0.00166 2.07638 R51 2.07515 0.00019 0.00018 0.00000 0.00018 2.07534 R52 2.07365 -0.00117 -0.00528 0.00000 -0.00528 2.06837 R53 2.07305 -0.00057 -0.00049 0.00000 -0.00049 2.07256 R54 2.07706 -0.00006 -0.00027 0.00000 -0.00027 2.07679 R55 2.07535 -0.00006 0.00027 0.00000 0.00027 2.07562 R56 2.07650 -0.00097 -0.00159 0.00000 -0.00159 2.07491 R57 2.91142 0.00057 0.00152 0.00000 0.00152 2.91294 R58 2.91679 -0.00078 -0.00314 0.00000 -0.00314 2.91365 R59 2.07279 0.00116 0.00286 0.00000 0.00286 2.07565 R60 2.07621 -0.00026 -0.00061 0.00000 -0.00061 2.07560 R61 2.06874 0.00088 0.00235 0.00000 0.00235 2.07109 R62 2.06960 0.00086 0.00391 0.00000 0.00391 2.07351 R63 2.07636 -0.00001 -0.00003 0.00000 -0.00003 2.07634 R64 2.07549 0.00022 0.00064 0.00000 0.00064 2.07613 R65 2.67294 0.00144 0.00493 0.00000 0.00493 2.67787 R66 2.68157 0.00807 0.00396 0.00000 0.00396 2.68553 R67 2.65363 -0.00140 -0.00193 0.00000 -0.00193 2.65171 R68 2.89355 -0.00351 -0.00949 0.00000 -0.00949 2.88406 R69 2.05616 0.00015 0.00031 0.00000 0.00031 2.05647 R70 2.63226 -0.00305 -0.00254 0.00000 -0.00254 2.62972 R71 2.05755 0.00007 0.00026 0.00000 0.00026 2.05781 R72 2.63354 -0.00225 -0.00285 0.00000 -0.00285 2.63068 R73 2.05712 0.00014 0.00010 0.00000 0.00010 2.05722 R74 2.64853 0.00015 0.00074 0.00000 0.00074 2.64927 R75 2.89711 -0.00298 -0.00758 0.00000 -0.00758 2.88953 R76 2.07258 -0.00039 -0.00183 0.00000 -0.00183 2.07074 R77 2.91642 -0.00074 -0.00171 0.00000 -0.00171 2.91471 R78 2.91533 -0.00146 -0.00371 0.00000 -0.00371 2.91163 R79 2.07386 0.00056 0.00175 0.00000 0.00175 2.07561 R80 2.07129 0.00007 0.00025 0.00000 0.00025 2.07154 R81 2.07313 -0.00035 -0.00215 0.00000 -0.00215 2.07098 R82 2.07001 0.00041 0.00233 0.00000 0.00233 2.07234 R83 2.07148 0.00001 0.00128 0.00000 0.00128 2.07276 R84 2.07518 0.00038 0.00085 0.00000 0.00085 2.07603 R85 2.06762 -0.00320 -0.00119 0.00000 -0.00119 2.06643 R86 2.91160 -0.00096 -0.00312 0.00000 -0.00312 2.90847 R87 2.91876 -0.00071 -0.00130 0.00000 -0.00130 2.91747 R88 2.66675 0.00713 0.00586 0.00000 0.00586 2.67261 R89 2.67810 0.00213 0.00465 0.00000 0.00465 2.68274 R90 2.64656 0.00285 0.00714 0.00000 0.00714 2.65371 R91 2.87486 0.00170 0.00550 0.00000 0.00550 2.88036 R92 2.05697 0.00025 0.00057 0.00000 0.00057 2.05754 R93 2.62824 -0.00037 -0.00093 0.00000 -0.00093 2.62731 R94 2.05851 -0.00019 -0.00047 0.00000 -0.00047 2.05804 R95 2.63410 -0.00069 0.00195 0.00000 0.00195 2.63605 R96 2.05202 0.00111 0.00232 0.00000 0.00232 2.05434 R97 2.65343 -0.00308 -0.00650 0.00000 -0.00650 2.64693 R98 2.88908 -0.00090 -0.00311 0.00000 -0.00311 2.88598 R99 2.06162 -0.00218 -0.00214 0.00000 -0.00214 2.05947 R100 2.91341 -0.00132 -0.00430 0.00000 -0.00430 2.90911 R101 2.90974 0.00116 0.00405 0.00000 0.00405 2.91379 R102 2.07728 -0.00032 -0.00132 0.00000 -0.00132 2.07596 R103 2.07577 -0.00015 -0.00020 0.00000 -0.00020 2.07557 R104 2.06920 0.00002 0.00091 0.00000 0.00091 2.07011 R105 2.07712 -0.00002 0.00016 0.00000 0.00016 2.07728 R106 2.07603 0.00017 0.00057 0.00000 0.00057 2.07661 R107 2.07423 0.00047 0.00104 0.00000 0.00104 2.07528 R108 2.07847 -0.00021 0.00041 0.00000 0.00041 2.07888 R109 2.91419 0.00187 0.00527 0.00000 0.00527 2.91946 R110 2.91160 -0.00223 -0.00507 0.00000 -0.00507 2.90652 R111 2.07765 -0.00028 -0.00059 0.00000 -0.00059 2.07705 R112 2.07806 -0.00030 -0.00152 0.00000 -0.00152 2.07654 R113 2.07623 -0.00032 -0.00084 0.00000 -0.00084 2.07539 R114 2.07798 -0.00107 -0.00341 0.00000 -0.00341 2.07457 R115 2.07437 0.00003 0.00004 0.00000 0.00004 2.07441 R116 2.07267 0.00113 0.00315 0.00000 0.00315 2.07582 R117 2.07703 -0.00062 -0.00135 0.00000 -0.00135 2.07567 R118 2.06949 -0.00104 -0.00046 0.00000 -0.00046 2.06903 R119 2.07593 0.00023 0.00024 0.00000 0.00024 2.07617 R120 2.07523 -0.00011 -0.00045 0.00000 -0.00045 2.07478 R121 2.07653 -0.00001 0.00007 0.00000 0.00007 2.07660 R122 2.07443 0.00034 0.00065 0.00000 0.00065 2.07508 A1 2.02181 -0.00562 -0.00123 0.00000 -0.00123 2.02058 A2 1.60878 0.00376 0.00488 0.00000 0.00488 1.61366 A3 1.76858 -0.00942 -0.01371 0.00000 -0.01371 1.75487 A4 2.05532 0.00064 -0.01016 0.00000 -0.01016 2.04516 A5 1.67056 -0.00700 -0.00467 0.00000 -0.00467 1.66588 A6 1.70467 0.01417 0.01778 0.00000 0.01778 1.72246 A7 1.66135 -0.00250 -0.00700 0.00000 -0.00700 1.65435 A8 2.17458 -0.01394 -0.02848 0.00000 -0.02848 2.14610 A9 2.02570 0.00938 0.01719 0.00000 0.01719 2.04289 A10 2.08206 0.00459 0.01135 0.00000 0.01135 2.09342 A11 2.07361 0.00108 -0.00181 0.00000 -0.00181 2.07180 A12 2.16793 -0.00852 -0.00872 0.00000 -0.00872 2.15920 A13 2.04164 0.00743 0.01054 0.00000 0.01054 2.05218 A14 2.07674 0.00034 -0.00020 0.00000 -0.00020 2.07654 A15 2.12351 -0.00167 -0.00342 0.00000 -0.00342 2.12010 A16 2.08289 0.00133 0.00361 0.00000 0.00361 2.08650 A17 2.10157 -0.00039 -0.00201 0.00000 -0.00201 2.09956 A18 2.07794 0.00057 0.00439 0.00000 0.00439 2.08233 A19 2.10326 -0.00017 -0.00237 0.00000 -0.00237 2.10089 A20 2.09227 0.00008 -0.00094 0.00000 -0.00094 2.09133 A21 2.11990 -0.00077 -0.00218 0.00000 -0.00218 2.11772 A22 2.07100 0.00069 0.00313 0.00000 0.00313 2.07412 A23 2.08306 -0.00372 -0.00827 0.00000 -0.00827 2.07479 A24 2.17568 -0.00195 -0.01306 0.00000 -0.01306 2.16262 A25 2.02341 0.00566 0.02128 0.00000 0.02128 2.04469 A26 1.89768 -0.00019 0.00017 0.00000 0.00017 1.89784 A27 1.96833 -0.00088 -0.00887 0.00000 -0.00887 1.95946 A28 1.93622 0.00042 0.00890 0.00000 0.00890 1.94512 A29 1.84420 0.00077 0.00344 0.00000 0.00344 1.84764 A30 1.88320 -0.00093 -0.00491 0.00000 -0.00491 1.87829 A31 1.92976 0.00078 0.00102 0.00000 0.00102 1.93078 A32 1.94679 0.00011 0.00116 0.00000 0.00116 1.94795 A33 1.91247 -0.00024 -0.00056 0.00000 -0.00056 1.91191 A34 1.93808 -0.00028 -0.00276 0.00000 -0.00276 1.93531 A35 1.88175 0.00012 0.00073 0.00000 0.00073 1.88248 A36 1.88779 0.00008 0.00044 0.00000 0.00044 1.88824 A37 1.89534 0.00023 0.00110 0.00000 0.00110 1.89644 A38 1.94558 -0.00082 -0.00042 0.00000 -0.00042 1.94516 A39 1.92577 0.00040 0.00007 0.00000 0.00007 1.92584 A40 1.92141 0.00030 0.00265 0.00000 0.00265 1.92406 A41 1.88838 0.00017 -0.00090 0.00000 -0.00090 1.88748 A42 1.88652 0.00019 -0.00038 0.00000 -0.00038 1.88614 A43 1.89485 -0.00024 -0.00111 0.00000 -0.00111 1.89374 A44 1.90202 -0.00070 -0.00379 0.00000 -0.00379 1.89823 A45 1.95006 0.00255 0.01558 0.00000 0.01558 1.96564 A46 1.93795 -0.00109 -0.00816 0.00000 -0.00816 1.92980 A47 1.87440 -0.00075 -0.00513 0.00000 -0.00513 1.86928 A48 1.85140 0.00091 0.00656 0.00000 0.00656 1.85796 A49 1.94373 -0.00100 -0.00545 0.00000 -0.00545 1.93827 A50 1.92990 0.00028 0.00167 0.00000 0.00167 1.93157 A51 1.92221 -0.00004 -0.00294 0.00000 -0.00294 1.91927 A52 1.93013 0.00083 0.00716 0.00000 0.00716 1.93730 A53 1.88693 -0.00016 -0.00073 0.00000 -0.00073 1.88620 A54 1.89886 -0.00051 -0.00274 0.00000 -0.00274 1.89613 A55 1.89482 -0.00045 -0.00270 0.00000 -0.00270 1.89212 A56 1.93410 0.00002 0.00108 0.00000 0.00108 1.93518 A57 1.91723 0.00009 0.00223 0.00000 0.00223 1.91946 A58 1.94043 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-0.00775 0.00000 -0.00775 1.68627 D272 -0.50291 0.00031 0.00711 0.00000 0.00711 -0.49580 D273 -1.06170 0.00035 0.00175 0.00000 0.00175 -1.05994 D274 3.13427 0.00040 0.00223 0.00000 0.00223 3.13650 D275 1.04617 0.00036 0.00170 0.00000 0.00170 1.04787 D276 -3.13405 -0.00023 -0.00015 0.00000 -0.00015 -3.13420 D277 1.06191 -0.00018 0.00033 0.00000 0.00033 1.06224 D278 -1.02619 -0.00023 -0.00020 0.00000 -0.00020 -1.02639 D279 1.12157 -0.00029 -0.00189 0.00000 -0.00189 1.11967 D280 -0.96566 -0.00024 -0.00141 0.00000 -0.00141 -0.96707 D281 -3.05376 -0.00029 -0.00194 0.00000 -0.00194 -3.05570 D282 -0.98536 -0.00013 0.00068 0.00000 0.00068 -0.98468 D283 -3.07761 -0.00033 -0.00087 0.00000 -0.00087 -3.07848 D284 1.11290 -0.00024 -0.00067 0.00000 -0.00067 1.11223 D285 1.07182 0.00045 0.00240 0.00000 0.00240 1.07421 D286 -1.02044 0.00025 0.00085 0.00000 0.00085 -1.01959 D287 -3.11311 0.00033 0.00105 0.00000 0.00105 -3.11206 D288 3.09998 0.00017 0.00186 0.00000 0.00186 3.10184 D289 1.00772 -0.00003 0.00031 0.00000 0.00031 1.00803 D290 -1.08495 0.00006 0.00051 0.00000 0.00051 -1.08444 D291 -1.11822 0.00094 0.00340 0.00000 0.00339 -1.11483 D292 3.06760 0.00114 0.00722 0.00000 0.00722 3.07482 D293 0.96732 0.00103 0.00519 0.00000 0.00519 0.97251 D294 3.13786 -0.00043 -0.00434 0.00000 -0.00434 3.13351 D295 1.04049 -0.00023 -0.00052 0.00000 -0.00052 1.03997 D296 -1.05979 -0.00034 -0.00255 0.00000 -0.00255 -1.06234 D297 1.11446 -0.00079 -0.00531 0.00000 -0.00531 1.10915 D298 -0.98290 -0.00059 -0.00149 0.00000 -0.00149 -0.98439 D299 -3.08319 -0.00070 -0.00352 0.00000 -0.00352 -3.08671 D300 -0.91164 0.00059 0.00150 0.00000 0.00150 -0.91014 D301 -3.00710 0.00058 0.00031 0.00000 0.00031 -3.00679 D302 1.20211 0.00047 0.00095 0.00000 0.00095 1.20306 D303 1.17045 0.00008 0.00039 0.00000 0.00039 1.17084 D304 -0.92501 0.00007 -0.00081 0.00000 -0.00081 -0.92582 D305 -2.99898 -0.00004 -0.00017 0.00000 -0.00017 -2.99915 D306 -3.08079 -0.00068 -0.00305 0.00000 -0.00304 -3.08383 D307 1.10694 -0.00068 -0.00424 0.00000 -0.00424 1.10270 D308 -0.96703 -0.00080 -0.00360 0.00000 -0.00360 -0.97063 Item Value Threshold Converged? Maximum Force 0.020694 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.378615 0.001800 NO RMS Displacement 0.083274 0.001200 NO Predicted change in Energy=-5.276046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 17:41:47 2017, MaxMem= 2147483648 cpu: 7.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.36D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.890380 -0.435533 0.731052 2 33 0 -1.780685 -0.015833 0.566909 3 32 0 0.061490 -0.640318 -1.000616 4 6 0 3.619192 -1.340888 0.282636 5 6 0 3.694773 -2.499889 -0.530035 6 6 0 4.959198 -3.009549 -0.860878 7 1 0 5.023227 -3.879359 -1.511851 8 6 0 6.127231 -2.435811 -0.364232 9 1 0 7.099021 -2.844327 -0.637166 10 6 0 6.037754 -1.358633 0.512894 11 1 0 6.942956 -0.936318 0.945879 12 6 0 4.798657 -0.802974 0.861162 13 6 0 2.472432 -3.232777 -1.076154 14 1 0 1.578087 -2.852222 -0.569263 15 6 0 2.515476 -4.744903 -0.776465 16 1 0 3.333161 -5.240920 -1.315853 17 1 0 1.572141 -5.209366 -1.093771 18 1 0 2.652966 -4.927252 0.296968 19 6 0 2.294125 -2.983462 -2.586958 20 1 0 2.188870 -1.914011 -2.807373 21 1 0 1.396733 -3.498704 -2.955743 22 1 0 3.165253 -3.361299 -3.140034 23 6 0 4.803916 0.315882 1.902138 24 1 0 3.771432 0.621300 2.095605 25 6 0 5.563639 1.566034 1.423790 26 1 0 6.619473 1.328910 1.232900 27 1 0 5.523897 2.347014 2.195025 28 1 0 5.122949 1.965092 0.504628 29 6 0 5.367173 -0.195190 3.244294 30 1 0 4.802517 -1.067158 3.598848 31 1 0 5.305748 0.597091 4.003274 32 1 0 6.420495 -0.488093 3.141772 33 6 0 2.312134 1.452023 0.188009 34 6 0 2.947528 1.782010 -1.037602 35 6 0 3.262582 3.124710 -1.291343 36 1 0 3.761096 3.378511 -2.225403 37 6 0 2.954363 4.131160 -0.378496 38 1 0 3.220527 5.165607 -0.590103 39 6 0 2.277352 3.805387 0.793117 40 1 0 1.999978 4.591692 1.492882 41 6 0 1.929817 2.479882 1.087548 42 6 0 3.292205 0.767837 -2.123430 43 1 0 2.974006 -0.218894 -1.788385 44 6 0 4.807987 0.690876 -2.384810 45 1 0 5.190292 1.652781 -2.753433 46 1 0 5.016621 -0.073952 -3.144810 47 1 0 5.348769 0.424400 -1.471270 48 6 0 2.525923 1.063238 -3.427633 49 1 0 1.443458 1.016813 -3.257419 50 1 0 2.789886 0.319809 -4.192754 51 1 0 2.775499 2.059012 -3.818225 52 6 0 1.148814 2.225877 2.377316 53 1 0 0.869954 1.164583 2.415870 54 6 0 -0.165242 3.030874 2.413906 55 1 0 0.032752 4.111232 2.422672 56 1 0 -0.732316 2.781426 3.320878 57 1 0 -0.792396 2.805590 1.543804 58 6 0 2.011330 2.520133 3.620997 59 1 0 2.919448 1.904314 3.628343 60 1 0 1.443110 2.312617 4.538231 61 1 0 2.315627 3.575668 3.637237 62 6 0 -2.994528 1.483645 0.005604 63 6 0 -2.607377 2.515560 -0.885093 64 6 0 -3.577985 3.431485 -1.318722 65 1 0 -3.289522 4.203283 -2.029620 66 6 0 -4.889051 3.378086 -0.855297 67 1 0 -5.628603 4.093209 -1.212316 68 6 0 -5.235569 2.421751 0.095117 69 1 0 -6.245089 2.405153 0.502204 70 6 0 -4.306027 1.477388 0.552878 71 6 0 -1.188138 2.707968 -1.412319 72 1 0 -0.509333 2.044006 -0.865388 73 6 0 -0.676812 4.143741 -1.175472 74 1 0 -1.232917 4.870125 -1.783356 75 1 0 0.383120 4.201909 -1.449052 76 1 0 -0.776403 4.428275 -0.121834 77 6 0 -1.091684 2.354028 -2.908776 78 1 0 -1.295814 1.291000 -3.084580 79 1 0 -0.085510 2.577227 -3.284136 80 1 0 -1.816852 2.944248 -3.485549 81 6 0 -4.767151 0.542699 1.671712 82 1 0 -3.941402 -0.118684 1.948244 83 6 0 -2.970619 -1.564734 0.089773 84 6 0 -3.570799 -1.676640 -1.185949 85 6 0 -4.441667 -2.751234 -1.428521 86 1 0 -4.915242 -2.834101 -2.405430 87 6 0 -4.700089 -3.707226 -0.452677 88 1 0 -5.382590 -4.530808 -0.657546 89 6 0 -4.070965 -3.612454 0.788722 90 1 0 -4.265799 -4.373179 1.540483 91 6 0 -3.202697 -2.553187 1.081992 92 6 0 -3.294408 -0.728532 -2.346963 93 1 0 -2.605848 0.044416 -2.006142 94 6 0 -4.565017 -0.006774 -2.831198 95 1 0 -5.314963 -0.726867 -3.185966 96 1 0 -4.318389 0.667563 -3.662346 97 1 0 -5.003371 0.587669 -2.022183 98 6 0 -2.595161 -1.472284 -3.502548 99 1 0 -1.668754 -1.949201 -3.152309 100 1 0 -2.343217 -0.766427 -4.306200 101 1 0 -3.244507 -2.252878 -3.920926 102 6 0 -2.481446 -2.516604 2.427643 103 1 0 -2.365570 -1.461365 2.716182 104 6 0 -1.061541 -3.104892 2.271007 105 1 0 -1.124929 -4.165547 1.989796 106 1 0 -0.503406 -3.024321 3.214130 107 1 0 -0.499450 -2.577305 1.488797 108 6 0 -3.229278 -3.211855 3.577868 109 1 0 -4.260430 -2.845051 3.663763 110 1 0 -2.707869 -3.016895 4.523984 111 1 0 -3.261714 -4.300876 3.437757 112 6 0 -5.944746 -0.350259 1.241929 113 1 0 -6.235731 -1.013402 2.067792 114 1 0 -5.672779 -0.968890 0.380478 115 1 0 -6.816807 0.262179 0.974560 116 6 0 -5.115391 1.352297 2.939298 117 1 0 -4.262265 1.965345 3.258345 118 1 0 -5.385030 0.669884 3.757325 119 1 0 -5.967143 2.021044 2.757387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760484 0.0416527 0.0369417 Leave Link 202 at Sat Oct 7 17:41:48 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10996.1387717612 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343127952 Hartrees. Nuclear repulsion after empirical dispersion term = 10995.8044589660 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 17:41:48 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.78D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.85D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8408715953 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1509 1517 1528 1532 1535 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 17:49:06 2017, MaxMem= 2147483648 cpu: 3509.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 17:49:07 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000017 -0.000028 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014227 -0.002258 0.003845 Ang= 1.71 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.29D-03 Max alpha theta= 1.154 degrees. Max beta theta= 1.313 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 17:49:34 2017, MaxMem= 2147483648 cpu: 212.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22418878245 DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22418878245 IErMin= 1 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.883 Goal= None Shift= 0.000 Gap= 393.671 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.49D-03 OVMax= 1.70D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -8421.22419839102 Delta-E= -0.000009608571 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22419839102 IErMin= 2 ErrMin= 8.40D-06 ErrMax= 8.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-01 0.950D+00 Coeff: 0.496D-01 0.950D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=7.79D-04 DE=-9.61D-06 OVMax= 7.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22604156605 Delta-E= -0.001843175029 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22604156605 IErMin= 1 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-05 BMatP= 4.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=7.79D-04 DE=-1.84D-03 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -8421.22603621996 Delta-E= 0.000005346097 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22604156605 IErMin= 1 ErrMin= 3.21D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 4.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D+00 0.482D+00 Coeff: 0.518D+00 0.482D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=1.98D-03 DE= 5.35D-06 OVMax= 2.71D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 9.80D-01 E= -8421.22603682762 Delta-E= -0.000000607659 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22604156605 IErMin= 1 ErrMin= 3.21D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 4.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01 0.493D+00 0.494D+00 Coeff: 0.126D-01 0.493D+00 0.494D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=6.84D-04 DE=-6.08D-07 OVMax= 1.93D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.01D+00 5.61D-01 E= -8421.22605235112 Delta-E= -0.000015523503 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22605235112 IErMin= 4 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 4.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-02 0.351D+00 0.362D+00 0.292D+00 Coeff: -0.491D-02 0.351D+00 0.362D+00 0.292D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.88D-04 DE=-1.55D-05 OVMax= 1.55D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 1.02D+00 5.61D-01 4.27D-01 E= -8421.22605310358 Delta-E= -0.000000752458 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22605310358 IErMin= 5 ErrMin= 8.12D-06 ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 2.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.229D+00 0.236D+00 0.245D+00 0.295D+00 Coeff: -0.553D-02 0.229D+00 0.236D+00 0.245D+00 0.295D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=1.41D-04 DE=-7.52D-07 OVMax= 7.23D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.02D+00 5.49D-01 6.32D-01 5.87D-01 E= -8421.22605323785 Delta-E= -0.000000134271 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22605323785 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.555D-01 0.555D-01 0.101D+00 0.276D+00 0.515D+00 Coeff: -0.282D-02 0.555D-01 0.555D-01 0.101D+00 0.276D+00 0.515D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=5.46D-05 DE=-1.34D-07 OVMax= 2.57D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.02D+00 5.54D-01 5.84D-01 7.51D-01 CP: 7.40D-01 E= -8421.22605325807 Delta-E= -0.000000020220 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22605325807 IErMin= 7 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.896D-02 0.778D-02 0.416D-01 0.163D+00 0.398D+00 Coeff-Com: 0.382D+00 Coeff: -0.126D-02 0.896D-02 0.778D-02 0.416D-01 0.163D+00 0.398D+00 Coeff: 0.382D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=1.25D-05 DE=-2.02D-08 OVMax= 6.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.02D+00 5.54D-01 6.09D-01 7.35D-01 CP: 8.09D-01 8.08D-01 E= -8421.22605326264 Delta-E= -0.000000004569 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22605326264 IErMin= 8 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03-0.406D-02-0.491D-02 0.116D-01 0.655D-01 0.193D+00 Coeff-Com: 0.269D+00 0.470D+00 Coeff: -0.379D-03-0.406D-02-0.491D-02 0.116D-01 0.655D-01 0.193D+00 Coeff: 0.269D+00 0.470D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=5.78D-06 DE=-4.57D-09 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.02D+00 5.54D-01 6.11D-01 7.47D-01 CP: 8.10D-01 8.45D-01 8.33D-01 E= -8421.22605326333 Delta-E= -0.000000000691 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22605326333 IErMin= 9 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-05-0.487D-02-0.523D-02-0.142D-02 0.674D-02 0.460D-01 Coeff-Com: 0.104D+00 0.363D+00 0.492D+00 Coeff: 0.160D-05-0.487D-02-0.523D-02-0.142D-02 0.674D-02 0.460D-01 Coeff: 0.104D+00 0.363D+00 0.492D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.99D-06 DE=-6.91D-10 OVMax= 3.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 1.00D+00 1.02D+00 5.54D-01 6.13D-01 7.53D-01 CP: 8.20D-01 8.58D-01 8.68D-01 7.72D-01 E= -8421.22605326261 Delta-E= 0.000000000720 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22605326333 IErMin=10 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-04-0.266D-02-0.278D-02-0.292D-02-0.782D-02-0.881D-03 Coeff-Com: 0.213D-01 0.160D+00 0.323D+00 0.513D+00 Coeff: 0.706D-04-0.266D-02-0.278D-02-0.292D-02-0.782D-02-0.881D-03 Coeff: 0.213D-01 0.160D+00 0.323D+00 0.513D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=1.19D-06 DE= 7.20D-10 OVMax= 1.42D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.19D-09 CP: 1.00D+00 1.02D+00 5.54D-01 6.14D-01 7.54D-01 CP: 8.26D-01 8.67D-01 8.88D-01 8.29D-01 9.47D-01 E= -8421.22605326280 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22605326333 IErMin=11 ErrMin= 3.77D-08 ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 6.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-04-0.752D-03-0.768D-03-0.152D-02-0.713D-02-0.913D-02 Coeff-Com: -0.778D-02 0.330D-01 0.116D+00 0.337D+00 0.541D+00 Coeff: 0.460D-04-0.752D-03-0.768D-03-0.152D-02-0.713D-02-0.913D-02 Coeff: -0.778D-02 0.330D-01 0.116D+00 0.337D+00 0.541D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.91D-09 MaxDP=4.11D-07 DE=-1.96D-10 OVMax= 7.21D-07 SCF Done: E(UB97D) = -8421.22605326 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403786197538D+03 PE=-4.199877760719D+04 EE= 1.417796089742D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 18:04:17 2017, MaxMem= 2147483648 cpu: 7051.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 18:04:19 2017, MaxMem= 2147483648 cpu: 15.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 18:04:19 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 18:06:16 2017, MaxMem= 2147483648 cpu: 931.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 9.80513401D-02 1.16702574D-01-4.60991242D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000097752 0.000034687 -0.000058780 2 33 -0.000029004 -0.000091327 -0.000045005 3 32 -0.000173218 0.000071349 -0.000079653 4 6 0.000028263 0.000110284 0.000000702 5 6 -0.000107444 0.000043077 -0.000027980 6 6 0.000114418 -0.000050398 -0.000057604 7 1 0.000012259 0.000015026 -0.000008520 8 6 -0.000024508 -0.000054331 0.000058978 9 1 0.000003517 0.000000246 -0.000002420 10 6 -0.000055389 0.000030765 0.000005382 11 1 0.000002631 -0.000025539 0.000014174 12 6 0.000105141 -0.000040013 0.000016026 13 6 -0.000038452 -0.000013076 0.000069058 14 1 0.000016248 -0.000031263 0.000001320 15 6 0.000027641 -0.000023304 0.000035957 16 1 -0.000027996 -0.000011502 -0.000007544 17 1 -0.000003695 -0.000000114 -0.000005046 18 1 -0.000001366 0.000007745 -0.000000746 19 6 0.000037258 -0.000031314 -0.000003745 20 1 0.000002002 -0.000019257 -0.000004095 21 1 -0.000011506 0.000013105 0.000008299 22 1 -0.000008484 0.000009291 0.000011180 23 6 -0.000129135 0.000038371 0.000089765 24 1 -0.000048151 0.000034559 -0.000014456 25 6 0.000030214 -0.000004060 -0.000013714 26 1 -0.000012308 0.000039696 -0.000008592 27 1 0.000012042 0.000007474 -0.000004975 28 1 -0.000034779 -0.000028329 0.000029706 29 6 0.000004255 -0.000021368 -0.000046697 30 1 0.000002867 -0.000001505 -0.000003554 31 1 -0.000003314 -0.000005755 -0.000005921 32 1 -0.000007581 -0.000005860 0.000022887 33 6 0.000069722 -0.000024114 -0.000158099 34 6 -0.000023844 -0.000004670 0.000095106 35 6 0.000007454 0.000019633 -0.000020119 36 1 0.000012728 0.000012978 -0.000023768 37 6 -0.000049650 -0.000035021 0.000025438 38 1 0.000018333 0.000000396 -0.000014145 39 6 -0.000023834 -0.000035405 -0.000000454 40 1 -0.000026406 0.000018983 0.000021931 41 6 -0.000018076 0.000031576 -0.000069555 42 6 0.000039109 -0.000069038 -0.000063814 43 1 0.000080018 0.000078132 0.000051956 44 6 -0.000046102 -0.000002684 0.000023802 45 1 0.000015770 -0.000031447 0.000014135 46 1 -0.000008651 0.000013852 -0.000003259 47 1 0.000041382 -0.000010082 -0.000055668 48 6 -0.000015615 0.000024773 0.000010580 49 1 0.000047531 -0.000031590 0.000028986 50 1 -0.000005724 -0.000016049 -0.000000026 51 1 0.000003478 0.000027325 -0.000012774 52 6 -0.000056693 0.000001787 0.000037814 53 1 -0.000035350 -0.000094260 0.000088801 54 6 0.000046731 0.000048999 0.000006320 55 1 0.000030841 0.000003412 0.000019327 56 1 0.000028624 0.000026685 0.000015932 57 1 -0.000020263 0.000095310 -0.000000002 58 6 -0.000010336 -0.000020132 -0.000000162 59 1 0.000042194 -0.000061702 0.000028930 60 1 -0.000005875 0.000011092 0.000002001 61 1 0.000021351 -0.000047146 -0.000045139 62 6 0.000049189 0.000127308 -0.000077932 63 6 -0.000051904 0.000060860 -0.000025382 64 6 0.000048428 -0.000040147 0.000024601 65 1 0.000016695 0.000014547 0.000001878 66 6 -0.000030407 0.000022876 -0.000027090 67 1 0.000004749 -0.000002855 0.000011063 68 6 -0.000030713 -0.000013141 0.000037817 69 1 0.000004992 0.000003122 0.000018090 70 6 0.000086832 0.000076872 0.000002958 71 6 -0.000016048 -0.000080357 0.000030244 72 1 0.000037675 -0.000007036 -0.000037992 73 6 -0.000013592 -0.000002400 -0.000032044 74 1 0.000006227 0.000007435 0.000009765 75 1 -0.000009384 0.000030921 0.000036173 76 1 0.000025823 -0.000042630 -0.000011340 77 6 0.000016493 0.000001348 0.000000012 78 1 -0.000027005 -0.000018976 -0.000021450 79 1 -0.000028922 0.000015973 -0.000027168 80 1 -0.000016459 0.000013996 -0.000025340 81 6 0.000003593 -0.000137407 0.000071464 82 1 0.000035460 -0.000065303 0.000061720 83 6 -0.000086427 0.000062908 -0.000021411 84 6 0.000024384 -0.000008905 0.000030389 85 6 -0.000050332 -0.000016400 -0.000010746 86 1 -0.000003483 0.000010574 0.000000149 87 6 0.000003898 0.000041997 0.000040339 88 1 -0.000000435 -0.000002789 0.000000601 89 6 0.000000284 -0.000005673 0.000000518 90 1 0.000004032 0.000001037 0.000030791 91 6 0.000055798 -0.000010636 -0.000061820 92 6 0.000010371 0.000004403 -0.000023600 93 1 -0.000014836 -0.000007919 0.000056674 94 6 0.000024363 -0.000000471 0.000037765 95 1 -0.000012274 0.000007859 0.000009597 96 1 -0.000001740 -0.000006762 0.000001585 97 1 -0.000001537 0.000010106 -0.000011208 98 6 0.000017946 -0.000008433 -0.000001962 99 1 0.000005254 -0.000004684 0.000001353 100 1 0.000003900 0.000005282 -0.000000183 101 1 -0.000019781 -0.000008182 -0.000014145 102 6 -0.000011585 0.000112874 0.000066588 103 1 0.000009321 -0.000008550 0.000004259 104 6 -0.000040453 -0.000012319 -0.000026356 105 1 -0.000006572 -0.000017677 0.000012515 106 1 -0.000009772 0.000007202 0.000000953 107 1 0.000004144 -0.000000286 0.000007927 108 6 0.000015770 -0.000072976 -0.000084115 109 1 0.000012287 -0.000005086 -0.000011026 110 1 0.000001833 -0.000001084 0.000007244 111 1 -0.000016049 0.000016896 0.000000621 112 6 0.000035643 0.000016037 -0.000027641 113 1 -0.000016645 -0.000017314 -0.000005248 114 1 0.000019591 0.000001437 0.000058156 115 1 0.000000626 -0.000010700 -0.000002956 116 6 -0.000008313 0.000046172 -0.000040300 117 1 -0.000014622 -0.000004338 -0.000003718 118 1 0.000007217 -0.000001832 -0.000001332 119 1 0.000007446 -0.000005720 -0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173218 RMS 0.000038649 Leave Link 716 at Sat Oct 7 18:06:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552267 RMS 0.000074276 Search for a local minimum. Step number 56 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74276D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 ITU= 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 ITU= -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 ITU= -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00024 0.00197 0.00213 0.00229 Eigenvalues --- 0.00229 0.00230 0.00231 0.00232 0.00233 Eigenvalues --- 0.00236 0.00238 0.00244 0.00252 0.00257 Eigenvalues --- 0.00270 0.00287 0.00427 0.00497 0.00619 Eigenvalues --- 0.00712 0.00786 0.00919 0.00988 0.01156 Eigenvalues --- 0.01206 0.01249 0.01256 0.01279 0.01356 Eigenvalues --- 0.01386 0.01472 0.01525 0.01604 0.01771 Eigenvalues --- 0.01871 0.01938 0.02053 0.02086 0.02115 Eigenvalues --- 0.02116 0.02121 0.02129 0.02134 0.02139 Eigenvalues --- 0.02148 0.02151 0.02162 0.02166 0.02181 Eigenvalues --- 0.02194 0.02199 0.02204 0.02207 0.02318 Eigenvalues --- 0.02473 0.02557 0.02821 0.03029 0.03297 Eigenvalues --- 0.03620 0.03666 0.03710 0.03740 0.03790 Eigenvalues --- 0.03923 0.03989 0.04072 0.04415 0.04690 Eigenvalues --- 0.04743 0.04834 0.04866 0.04896 0.04926 Eigenvalues --- 0.04955 0.04979 0.05101 0.05277 0.05302 Eigenvalues --- 0.05335 0.05367 0.05382 0.05403 0.05407 Eigenvalues --- 0.05428 0.05432 0.05448 0.05455 0.05457 Eigenvalues --- 0.05460 0.05463 0.05465 0.05471 0.05481 Eigenvalues --- 0.05488 0.05503 0.05532 0.05538 0.05544 Eigenvalues --- 0.05549 0.05552 0.05558 0.05573 0.05576 Eigenvalues --- 0.05583 0.05584 0.05587 0.05591 0.05598 Eigenvalues --- 0.05603 0.05633 0.05647 0.05712 0.05763 Eigenvalues --- 0.05876 0.05955 0.06028 0.06824 0.07493 Eigenvalues --- 0.08248 0.08361 0.08824 0.09910 0.11279 Eigenvalues --- 0.12356 0.13044 0.13982 0.14707 0.14818 Eigenvalues --- 0.14973 0.15245 0.15479 0.15612 0.15752 Eigenvalues --- 0.15801 0.15887 0.15914 0.15949 0.15958 Eigenvalues --- 0.15968 0.15984 0.15988 0.15993 0.15994 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16014 0.16015 0.16020 0.16024 0.16026 Eigenvalues --- 0.16028 0.16039 0.16050 0.16058 0.16070 Eigenvalues --- 0.16084 0.16095 0.16122 0.16138 0.16189 Eigenvalues --- 0.16223 0.16258 0.16293 0.16474 0.16538 Eigenvalues --- 0.16821 0.16860 0.17167 0.17317 0.17640 Eigenvalues --- 0.17863 0.17953 0.18064 0.18266 0.18793 Eigenvalues --- 0.18904 0.19068 0.19425 0.19661 0.20063 Eigenvalues --- 0.20979 0.21582 0.22099 0.22149 0.22191 Eigenvalues --- 0.22228 0.23318 0.23544 0.23679 0.23880 Eigenvalues --- 0.23976 0.24441 0.24765 0.24844 0.24971 Eigenvalues --- 0.25107 0.25818 0.26023 0.26622 0.27172 Eigenvalues --- 0.28103 0.28145 0.28148 0.28236 0.28296 Eigenvalues --- 0.28326 0.28367 0.28385 0.28407 0.28450 Eigenvalues --- 0.28491 0.28516 0.28598 0.28695 0.28787 Eigenvalues --- 0.29018 0.29299 0.29603 0.29855 0.29915 Eigenvalues --- 0.30764 0.30887 0.31288 0.31616 0.31881 Eigenvalues --- 0.32407 0.33557 0.33587 0.33747 0.33771 Eigenvalues --- 0.33780 0.33785 0.33786 0.33790 0.33795 Eigenvalues --- 0.33799 0.33809 0.33819 0.33823 0.33829 Eigenvalues --- 0.33839 0.33841 0.33847 0.33856 0.33864 Eigenvalues --- 0.33867 0.33884 0.33885 0.33893 0.33896 Eigenvalues --- 0.33903 0.33905 0.33917 0.33918 0.33922 Eigenvalues --- 0.33934 0.33942 0.33942 0.33963 0.33999 Eigenvalues --- 0.34016 0.34035 0.34042 0.34044 0.34075 Eigenvalues --- 0.34084 0.34098 0.34113 0.34174 0.34193 Eigenvalues --- 0.34249 0.34316 0.34323 0.34384 0.34442 Eigenvalues --- 0.34482 0.34585 0.34632 0.34790 0.34871 Eigenvalues --- 0.34915 0.34917 0.34919 0.34921 0.34930 Eigenvalues --- 0.34986 0.35012 0.35043 0.35053 0.35200 Eigenvalues --- 0.35233 0.35310 0.35604 0.35957 0.37120 Eigenvalues --- 0.38111 0.38436 0.39427 0.39891 0.40621 Eigenvalues --- 0.42263 0.42698 0.43187 0.43424 0.43820 Eigenvalues --- 0.44615 0.45099 0.45214 0.45308 0.45539 Eigenvalues --- 0.45689 0.45759 0.46053 0.46483 0.46648 Eigenvalues --- 0.46899 0.46930 0.47510 0.53137 0.61958 Eigenvalues --- 0.72641 0.78220 0.81883 0.92491 1.13056 Eigenvalues --- 2.56026 RFO step: Lambda=-3.25274987D-04 EMin= 6.34419006D-09 Quartic linear search produced a step of -0.74197. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.10006870 RMS(Int)= 0.00161440 Iteration 2 RMS(Cart)= 0.00384519 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00001075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 ITry= 1 IFail=0 DXMaxC= 6.95D-01 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77523 -0.00002 -0.00005 -0.01737 -0.01742 4.75782 R2 3.78395 0.00007 -0.00011 -0.00363 -0.00374 3.78022 R3 3.79625 0.00003 -0.00006 0.00289 0.00282 3.79908 R4 4.72081 0.00002 0.00004 0.00175 0.00179 4.72260 R5 3.79685 0.00013 0.00008 0.00020 0.00027 3.79712 R6 3.79957 0.00002 0.00006 0.00580 0.00586 3.80543 R7 2.67877 -0.00010 -0.00006 0.00027 0.00021 2.67898 R8 2.68260 0.00014 0.00003 -0.00018 -0.00015 2.68245 R9 2.65100 -0.00010 -0.00001 -0.00021 -0.00022 2.65078 R10 2.88422 -0.00008 0.00001 0.00080 0.00081 2.88503 R11 2.05662 0.00002 0.00001 -0.00014 -0.00013 2.05649 R12 2.63218 0.00003 0.00001 0.00049 0.00049 2.63267 R13 2.05777 0.00000 0.00000 -0.00004 -0.00004 2.05773 R14 2.63050 -0.00004 0.00004 -0.00013 -0.00009 2.63041 R15 2.05730 0.00001 -0.00001 -0.00001 -0.00001 2.05729 R16 2.64926 0.00003 0.00000 0.00014 0.00014 2.64940 R17 2.88794 -0.00004 0.00003 0.00196 0.00199 2.88994 R18 2.07148 0.00002 0.00002 0.00045 0.00047 2.07195 R19 2.91422 -0.00002 -0.00001 0.00017 0.00015 2.91437 R20 2.91317 0.00000 0.00001 0.00059 0.00059 2.91376 R21 2.07490 0.00002 0.00001 0.00008 0.00009 2.07499 R22 2.07551 0.00000 0.00000 -0.00011 -0.00011 2.07540 R23 2.07389 0.00000 0.00000 0.00001 0.00001 2.07390 R24 2.07301 0.00002 -0.00001 -0.00063 -0.00064 2.07237 R25 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 R26 2.07656 0.00000 0.00000 -0.00005 -0.00004 2.07652 R27 2.06727 -0.00005 0.00002 0.00140 0.00142 2.06869 R28 2.90851 -0.00002 0.00002 0.00032 0.00033 2.90884 R29 2.91523 -0.00003 0.00000 0.00058 0.00058 2.91581 R30 2.07651 0.00002 0.00001 -0.00009 -0.00009 2.07642 R31 2.07553 -0.00001 0.00000 0.00010 0.00010 2.07563 R32 2.06864 -0.00003 0.00000 -0.00022 -0.00022 2.06842 R33 2.07429 0.00000 0.00000 -0.00001 -0.00002 2.07427 R34 2.07658 0.00000 0.00000 -0.00011 -0.00010 2.07648 R35 2.07508 0.00000 0.00000 -0.00037 -0.00037 2.07471 R36 2.68231 -0.00012 -0.00001 0.00080 0.00079 2.68310 R37 2.68037 0.00007 0.00004 -0.00176 -0.00174 2.67863 R38 2.64999 -0.00002 -0.00002 -0.00039 -0.00039 2.64960 R39 2.88229 -0.00006 0.00002 -0.00130 -0.00128 2.88102 R40 2.05746 0.00001 0.00001 0.00006 0.00007 2.05753 R41 2.63292 0.00002 0.00002 0.00040 0.00043 2.63335 R42 2.05772 0.00000 0.00000 0.00005 0.00005 2.05777 R43 2.63015 0.00003 0.00003 -0.00127 -0.00124 2.62891 R44 2.05701 -0.00001 0.00001 0.00045 0.00045 2.05746 R45 2.64861 0.00004 -0.00001 0.00010 0.00007 2.64868 R46 2.88948 0.00015 -0.00004 -0.00112 -0.00116 2.88832 R47 2.05897 0.00010 0.00006 -0.00044 -0.00039 2.05859 R48 2.91033 0.00001 -0.00001 -0.00011 -0.00013 2.91020 R49 2.91251 -0.00001 -0.00001 -0.00041 -0.00042 2.91209 R50 2.07638 0.00002 0.00001 0.00042 0.00043 2.07681 R51 2.07534 0.00001 0.00000 0.00029 0.00029 2.07563 R52 2.06837 -0.00007 -0.00003 0.00006 0.00003 2.06841 R53 2.07256 0.00004 0.00000 0.00008 0.00008 2.07264 R54 2.07679 -0.00001 0.00000 -0.00026 -0.00027 2.07652 R55 2.07562 -0.00002 0.00000 -0.00042 -0.00042 2.07519 R56 2.07491 -0.00009 -0.00001 -0.00149 -0.00149 2.07342 R57 2.91294 0.00001 0.00001 0.00108 0.00109 2.91403 R58 2.91365 0.00000 -0.00002 0.00070 0.00069 2.91434 R59 2.07565 0.00000 0.00002 0.00063 0.00064 2.07629 R60 2.07560 0.00004 0.00000 0.00047 0.00047 2.07607 R61 2.07109 0.00001 0.00001 0.00092 0.00094 2.07202 R62 2.07351 -0.00006 0.00002 0.00076 0.00078 2.07429 R63 2.07634 0.00000 0.00000 -0.00016 -0.00016 2.07618 R64 2.07613 0.00004 0.00000 -0.00024 -0.00023 2.07590 R65 2.67787 0.00013 0.00003 0.00013 0.00016 2.67803 R66 2.68553 0.00019 0.00002 0.00019 0.00021 2.68574 R67 2.65171 0.00003 -0.00001 -0.00052 -0.00053 2.65118 R68 2.88406 0.00009 -0.00005 -0.00065 -0.00071 2.88336 R69 2.05647 -0.00001 0.00000 0.00010 0.00010 2.05657 R70 2.62972 -0.00006 -0.00001 0.00014 0.00013 2.62985 R71 2.05781 0.00000 0.00000 0.00002 0.00002 2.05783 R72 2.63068 -0.00003 -0.00002 0.00011 0.00010 2.63078 R73 2.05722 0.00001 0.00000 0.00012 0.00012 2.05734 R74 2.64927 -0.00003 0.00000 0.00022 0.00023 2.64950 R75 2.88953 -0.00005 -0.00004 0.00027 0.00022 2.88976 R76 2.07074 -0.00005 -0.00001 -0.00005 -0.00006 2.07068 R77 2.91471 0.00001 -0.00001 -0.00089 -0.00090 2.91381 R78 2.91163 0.00007 -0.00002 -0.00162 -0.00164 2.90998 R79 2.07561 -0.00001 0.00001 0.00013 0.00014 2.07575 R80 2.07154 -0.00001 0.00000 -0.00005 -0.00005 2.07149 R81 2.07098 0.00000 -0.00001 0.00019 0.00018 2.07116 R82 2.07234 -0.00002 0.00001 0.00008 0.00009 2.07243 R83 2.07276 0.00003 0.00001 0.00053 0.00053 2.07330 R84 2.07603 -0.00001 0.00000 0.00029 0.00030 2.07633 R85 2.06643 -0.00005 -0.00001 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1.08077 D286 -1.01959 0.00000 0.00000 0.00621 0.00622 -1.01337 D287 -3.11206 0.00000 0.00001 0.00681 0.00682 -3.10524 D288 3.10184 0.00001 0.00001 0.00544 0.00545 3.10729 D289 1.00803 0.00001 0.00000 0.00511 0.00511 1.01314 D290 -1.08444 0.00001 0.00000 0.00571 0.00571 -1.07873 D291 -1.11483 0.00002 0.00002 0.00273 0.00274 -1.11208 D292 3.07482 0.00002 0.00004 0.00173 0.00177 3.07659 D293 0.97251 0.00002 0.00003 0.00211 0.00214 0.97464 D294 3.13351 0.00000 -0.00002 0.00179 0.00177 3.13528 D295 1.03997 0.00000 0.00000 0.00079 0.00079 1.04076 D296 -1.06234 0.00000 -0.00001 0.00117 0.00116 -1.06118 D297 1.10915 -0.00002 -0.00003 0.00044 0.00041 1.10956 D298 -0.98439 -0.00002 -0.00001 -0.00056 -0.00057 -0.98496 D299 -3.08671 -0.00002 -0.00002 -0.00018 -0.00020 -3.08691 D300 -0.91014 0.00003 0.00001 -0.00468 -0.00467 -0.91481 D301 -3.00679 0.00002 0.00000 -0.00481 -0.00481 -3.01160 D302 1.20306 0.00002 0.00001 -0.00602 -0.00601 1.19705 D303 1.17084 -0.00001 0.00000 -0.00318 -0.00318 1.16766 D304 -0.92582 -0.00001 0.00000 -0.00331 -0.00331 -0.92913 D305 -2.99915 -0.00001 0.00000 -0.00451 -0.00451 -3.00366 D306 -3.08383 0.00000 -0.00002 -0.00229 -0.00230 -3.08613 D307 1.10270 0.00000 -0.00002 -0.00242 -0.00244 1.10026 D308 -0.97063 0.00000 -0.00002 -0.00362 -0.00364 -0.97427 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.695055 0.001800 NO RMS Displacement 0.101141 0.001200 NO Predicted change in Energy=-1.087565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 18:06:17 2017, MaxMem= 2147483648 cpu: 8.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.83D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.887744 -0.412459 0.727232 2 33 0 -1.804618 0.004917 0.614032 3 32 0 0.033898 -0.603361 -0.965626 4 6 0 3.581256 -1.382827 0.289027 5 6 0 3.616818 -2.560185 -0.499835 6 6 0 4.863790 -3.113950 -0.825515 7 1 0 4.898964 -3.999919 -1.456471 8 6 0 6.051304 -2.561944 -0.350161 9 1 0 7.009043 -3.003759 -0.620796 10 6 0 5.999330 -1.464383 0.504350 11 1 0 6.919488 -1.059204 0.921890 12 6 0 4.778843 -0.867528 0.850460 13 6 0 2.368480 -3.268425 -1.020260 14 1 0 1.490801 -2.853216 -0.510910 15 6 0 2.370509 -4.775511 -0.692957 16 1 0 3.162355 -5.307765 -1.236439 17 1 0 1.407738 -5.214890 -0.986515 18 1 0 2.519561 -4.942766 0.381395 19 6 0 2.181203 -3.045626 -2.534438 20 1 0 2.099157 -1.979570 -2.778237 21 1 0 1.267889 -3.546228 -2.883774 22 1 0 3.037476 -3.456571 -3.087057 23 6 0 4.822852 0.271525 1.869943 24 1 0 3.798961 0.599274 2.076359 25 6 0 5.598329 1.496560 1.352886 26 1 0 6.646720 1.233454 1.155397 27 1 0 5.583151 2.296598 2.105305 28 1 0 5.154757 1.881713 0.429326 29 6 0 5.398731 -0.221153 3.213973 30 1 0 4.823459 -1.073718 3.597445 31 1 0 5.364620 0.588901 3.955635 32 1 0 6.444560 -0.536042 3.102402 33 6 0 2.372301 1.449270 0.143437 34 6 0 2.960737 1.734340 -1.116882 35 6 0 3.288417 3.062950 -1.422376 36 1 0 3.753448 3.280126 -2.382614 37 6 0 3.034446 4.100918 -0.527954 38 1 0 3.302197 5.124972 -0.783647 39 6 0 2.417475 3.817839 0.686351 40 1 0 2.190749 4.625565 1.380310 41 6 0 2.069622 2.506378 1.037937 42 6 0 3.266647 0.681857 -2.176601 43 1 0 2.918211 -0.283681 -1.811872 44 6 0 4.780533 0.553269 -2.428091 45 1 0 5.190417 1.495704 -2.817468 46 1 0 4.971225 -0.236177 -3.167575 47 1 0 5.308619 0.295252 -1.504726 48 6 0 2.516650 0.961436 -3.493436 49 1 0 1.431986 0.960237 -3.330781 50 1 0 2.758677 0.185475 -4.232878 51 1 0 2.804659 1.934091 -3.914050 52 6 0 1.375601 2.312877 2.385900 53 1 0 1.165313 1.245387 2.527689 54 6 0 0.021103 3.048859 2.425238 55 1 0 0.162672 4.133772 2.324640 56 1 0 -0.488286 2.856130 3.379343 57 1 0 -0.634906 2.715938 1.612186 58 6 0 2.283965 2.756551 3.550551 59 1 0 3.231833 2.203038 3.544304 60 1 0 1.784261 2.583196 4.513521 61 1 0 2.515454 3.827621 3.473309 62 6 0 -3.013827 1.507348 0.050109 63 6 0 -2.613280 2.553956 -0.817352 64 6 0 -3.578707 3.470131 -1.261002 65 1 0 -3.278766 4.253353 -1.954528 66 6 0 -4.899590 3.403243 -0.827994 67 1 0 -5.635089 4.118734 -1.192605 68 6 0 -5.261957 2.431878 0.101102 69 1 0 -6.280660 2.403226 0.484096 70 6 0 -4.337587 1.486209 0.566937 71 6 0 -1.184211 2.760191 -1.310623 72 1 0 -0.512656 2.101581 -0.748547 73 6 0 -0.694729 4.200838 -1.060674 74 1 0 -1.245608 4.921517 -1.680131 75 1 0 0.370116 4.271587 -1.311122 76 1 0 -0.822453 4.481891 -0.009039 77 6 0 -1.047003 2.408846 -2.803612 78 1 0 -1.250764 1.346967 -2.986920 79 1 0 -0.028675 2.628448 -3.147848 80 1 0 -1.753548 3.003125 -3.399319 81 6 0 -4.820407 0.531988 1.659996 82 1 0 -4.000088 -0.132943 1.944139 83 6 0 -2.983263 -1.542748 0.093742 84 6 0 -3.565816 -1.639543 -1.191818 85 6 0 -4.423992 -2.717722 -1.462951 86 1 0 -4.884204 -2.788288 -2.447161 87 6 0 -4.686644 -3.692123 -0.506754 88 1 0 -5.359077 -4.518126 -0.733996 89 6 0 -4.073476 -3.612792 0.743578 90 1 0 -4.270044 -4.387613 1.480505 91 6 0 -3.218303 -2.551141 1.065003 92 6 0 -3.282019 -0.672701 -2.335969 93 1 0 -2.611307 0.105823 -1.972833 94 6 0 -4.553218 0.037788 -2.835590 95 1 0 -5.286647 -0.688211 -3.212040 96 1 0 -4.300375 0.724483 -3.654800 97 1 0 -5.014465 0.617417 -2.028763 98 6 0 -2.552733 -1.391883 -3.488996 99 1 0 -1.629002 -1.866050 -3.128358 100 1 0 -2.291843 -0.671045 -4.276325 101 1 0 -3.186723 -2.171283 -3.932272 102 6 0 -2.512630 -2.533897 2.418771 103 1 0 -2.413977 -1.484275 2.732597 104 6 0 -1.083095 -3.099575 2.263313 105 1 0 -1.129136 -4.153650 1.955452 106 1 0 -0.534821 -3.034618 3.213495 107 1 0 -0.521156 -2.544915 1.499759 108 6 0 -3.264031 -3.265951 3.543334 109 1 0 -4.299868 -2.912161 3.627097 110 1 0 -2.754798 -3.089746 4.499724 111 1 0 -3.283929 -4.351297 3.374765 112 6 0 -5.986073 -0.356133 1.190352 113 1 0 -6.293600 -1.032877 1.999040 114 1 0 -5.692996 -0.960332 0.325591 115 1 0 -6.853735 0.258096 0.912926 116 6 0 -5.197587 1.321616 2.931874 117 1 0 -4.352104 1.930529 3.278080 118 1 0 -5.483643 0.626459 3.733407 119 1 0 -6.046090 1.992176 2.741656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757495 0.0416673 0.0366932 Leave Link 202 at Sat Oct 7 18:06:18 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10984.6317876944 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341857050 Hartrees. Nuclear repulsion after empirical dispersion term = 10984.2976019895 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 18:06:18 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.80D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8503168520 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1514 1523 1532 1538 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 18:13:38 2017, MaxMem= 2147483648 cpu: 3523.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 18:13:39 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001867 -0.002630 0.005524 Ang= 0.73 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001967 -0.002647 0.005552 Ang= 0.74 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.58D-01 Max alpha theta= 0.008 degrees. Max beta theta= 0.009 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Leave Link 401 at Sat Oct 7 18:14:06 2017, MaxMem= 2147483648 cpu: 214.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.19729981052 DIIS: error= 2.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.19729981052 IErMin= 1 ErrMin= 2.03D-03 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-02 BMatP= 6.92D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.910 Goal= None Shift= 0.000 Gap= 393.707 Goal= None Shift= 0.000 GapD= 393.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=7.59D-03 OVMax= 2.31D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -8421.22419215770 Delta-E= -0.026892347178 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22419215770 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-04 BMatP= 6.92D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.105D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.104D-01 0.990D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=1.10D-02 DE=-2.69D-02 OVMax= 2.59D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.20D-05 CP: 1.00D+00 9.64D-01 E= -8421.22264288846 Delta-E= 0.001549269236 Rises=F Damp=F DIIS: error= 5.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22419215770 IErMin= 2 ErrMin= 1.92D-04 ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-03 BMatP= 8.31D-04 IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 Coeff-Com: -0.183D-02 0.733D+00 0.269D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: -0.542D-03 0.790D+00 0.210D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=7.51D-03 DE= 1.55D-03 OVMax= 2.07D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.44D-06 CP: 1.00D+00 9.81D-01 4.42D-01 E= -8421.22438217350 Delta-E= -0.001739285039 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22438217350 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 8.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.172D-02 0.437D+00 0.787D-01 0.486D+00 Coeff-En: 0.000D+00 0.260D+00 0.000D+00 0.740D+00 Coeff: -0.172D-02 0.437D+00 0.786D-01 0.486D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=1.95D-03 DE=-1.74D-03 OVMax= 8.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 9.88D-01 3.35D-01 4.57D-01 E= -8421.22443046063 Delta-E= -0.000048287133 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22443046063 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.107D-02 0.254D+00 0.235D-01 0.419D+00 0.304D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: -0.107D-02 0.254D+00 0.235D-01 0.419D+00 0.305D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.89D-03 DE=-4.83D-05 OVMax= 1.00D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 9.89D-01 3.02D-01 7.69D-01 1.86D-01 E= -8421.22445235271 Delta-E= -0.000021892076 Rises=F Damp=F DIIS: error= 3.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22445235271 IErMin= 6 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 7.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-03 0.109D+00 0.170D-02 0.234D+00 0.277D+00 0.379D+00 Coeff: -0.490D-03 0.109D+00 0.170D-02 0.234D+00 0.277D+00 0.379D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.03D-04 DE=-2.19D-05 OVMax= 3.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22607501046 Delta-E= -0.001622657750 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22607501046 IErMin= 1 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.03D-04 DE=-1.62D-03 OVMax= 1.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -8421.22608358839 Delta-E= -0.000008577928 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22608358839 IErMin= 1 ErrMin= 2.65D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D+00 0.782D+00 Coeff: 0.218D+00 0.782D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=7.76D-04 DE=-8.58D-06 OVMax= 4.37D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.02D+00 E= -8421.22607125966 Delta-E= 0.000012328728 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22608358839 IErMin= 1 ErrMin= 2.65D-05 ErrMax= 9.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-01 0.682D+00 0.308D+00 Coeff: 0.100D-01 0.682D+00 0.308D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=9.01D-04 DE= 1.23D-05 OVMax= 4.63D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.03D+00 2.24D-01 E= -8421.22608567696 Delta-E= -0.000014417295 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22608567696 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.489D+00 0.242D+00 0.273D+00 Coeff: -0.418D-02 0.489D+00 0.242D+00 0.273D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=3.44D-04 DE=-1.44D-05 OVMax= 1.81D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 1.00D+00 1.03D+00 4.18D-01 5.26D-01 E= -8421.22608664658 Delta-E= -0.000000969623 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22608664658 IErMin= 5 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.255D+00 0.135D+00 0.238D+00 0.377D+00 Coeff: -0.473D-02 0.255D+00 0.135D+00 0.238D+00 0.377D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=1.35D-04 DE=-9.70D-07 OVMax= 6.60D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.03D+00 3.56D-01 6.28D-01 6.02D-01 E= -8421.22608678607 Delta-E= -0.000000139487 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22608678607 IErMin= 6 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 4.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.930D-01 0.536D-01 0.126D+00 0.308D+00 0.423D+00 Coeff: -0.317D-02 0.930D-01 0.536D-01 0.126D+00 0.308D+00 0.423D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.58D-05 DE=-1.39D-07 OVMax= 1.72D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.03D+00 3.70D-01 6.08D-01 7.16D-01 CP: 7.32D-01 E= -8421.22608681144 Delta-E= -0.000000025375 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22608681144 IErMin= 7 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.130D-01 0.106D-01 0.403D-01 0.146D+00 0.295D+00 Coeff-Com: 0.496D+00 Coeff: -0.122D-02 0.130D-01 0.106D-01 0.403D-01 0.146D+00 0.295D+00 Coeff: 0.496D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=1.41D-05 DE=-2.54D-08 OVMax= 4.06D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.04D+00 3.69D-01 6.23D-01 7.13D-01 CP: 8.24D-01 8.22D-01 E= -8421.22608681388 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22608681388 IErMin= 8 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03-0.454D-02-0.383D-03 0.721D-02 0.548D-01 0.125D+00 Coeff-Com: 0.313D+00 0.505D+00 Coeff: -0.371D-03-0.454D-02-0.383D-03 0.721D-02 0.548D-01 0.125D+00 Coeff: 0.313D+00 0.505D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=6.14D-06 DE=-2.44D-09 OVMax= 1.02D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.04D+00 3.71D-01 6.25D-01 7.24D-01 CP: 8.30D-01 8.66D-01 9.25D-01 E= -8421.22608681372 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22608681388 IErMin= 9 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-05-0.632D-02-0.258D-02-0.402D-02 0.107D-01 0.267D-01 Coeff-Com: 0.124D+00 0.378D+00 0.474D+00 Coeff: -0.640D-05-0.632D-02-0.258D-02-0.402D-02 0.107D-01 0.267D-01 Coeff: 0.124D+00 0.378D+00 0.474D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.55D-06 DE= 1.60D-10 OVMax= 4.61D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.04D+00 3.71D-01 6.27D-01 7.29D-01 CP: 8.34D-01 8.87D-01 9.61D-01 8.18D-01 E= -8421.22608681377 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 9.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -8421.22608681388 IErMin=10 ErrMin= 9.78D-08 ErrMax= 9.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-04-0.365D-02-0.182D-02-0.479D-02-0.439D-02-0.109D-01 Coeff-Com: 0.155D-01 0.140D+00 0.321D+00 0.549D+00 Coeff: 0.961D-04-0.365D-02-0.182D-02-0.479D-02-0.439D-02-0.109D-01 Coeff: 0.155D-01 0.140D+00 0.321D+00 0.549D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.52D-09 MaxDP=1.30D-06 DE=-4.37D-11 OVMax= 2.63D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.02D-09 CP: 1.00D+00 1.04D+00 3.71D-01 6.27D-01 7.30D-01 CP: 8.43D-01 8.89D-01 9.98D-01 9.72D-01 8.97D-01 E= -8421.22608681400 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22608681400 IErMin=11 ErrMin= 4.67D-08 ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 8.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04-0.912D-03-0.602D-03-0.267D-02-0.640D-02-0.168D-01 Coeff-Com: -0.224D-01-0.681D-03 0.109D+00 0.420D+00 0.522D+00 Coeff: 0.657D-04-0.912D-03-0.602D-03-0.267D-02-0.640D-02-0.168D-01 Coeff: -0.224D-01-0.681D-03 0.109D+00 0.420D+00 0.522D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=8.64D-07 DE=-2.36D-10 OVMax= 1.53D-06 SCF Done: E(UB97D) = -8421.22608681 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403787531912D+03 PE=-4.197577136867D+04 EE= 1.416646014795D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 18:31:45 2017, MaxMem= 2147483648 cpu: 8442.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 18:31:47 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 18:31:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 18:33:43 2017, MaxMem= 2147483648 cpu: 929.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.51351420D-01 9.05267283D-02-1.45382157D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000430271 -0.000563398 0.000407463 2 33 0.000206802 0.000406976 -0.000326834 3 32 -0.000310855 -0.000249860 -0.000122264 4 6 0.000123799 0.000047874 0.000065890 5 6 -0.000019689 0.000175801 0.000192501 6 6 0.000106775 -0.000220897 -0.000262500 7 1 0.000055555 0.000030973 -0.000055199 8 6 0.000023031 0.000088367 0.000039495 9 1 -0.000007454 0.000008870 0.000000494 10 6 0.000070722 0.000011190 0.000108756 11 1 0.000003163 -0.000025885 0.000018552 12 6 -0.000225963 -0.000116176 0.000212267 13 6 -0.000113340 0.000002275 0.000029499 14 1 -0.000138609 -0.000058258 -0.000195877 15 6 0.000045698 -0.000006983 0.000186398 16 1 -0.000128438 -0.000135369 -0.000003562 17 1 0.000012154 0.000042804 0.000001116 18 1 -0.000021044 -0.000002061 -0.000008503 19 6 0.000067024 -0.000010414 0.000093634 20 1 0.000044023 -0.000191439 0.000032517 21 1 -0.000080886 0.000096483 0.000061117 22 1 0.000001228 0.000006092 -0.000043662 23 6 0.000256535 0.000170212 0.000090676 24 1 -0.000207161 -0.000082376 -0.000058227 25 6 -0.000031164 0.000248571 -0.000009519 26 1 -0.000088123 -0.000099573 -0.000020181 27 1 -0.000052490 0.000053285 -0.000031415 28 1 0.000105781 -0.000088701 0.000040841 29 6 0.000011775 -0.000025046 -0.000165540 30 1 0.000004609 -0.000006635 -0.000034715 31 1 0.000025092 0.000001204 0.000011853 32 1 -0.000083487 0.000028995 -0.000065844 33 6 -0.000124283 -0.000113425 -0.000180179 34 6 -0.000200538 0.000029852 0.000236996 35 6 0.000099626 -0.000112522 0.000069741 36 1 0.000076450 -0.000069755 0.000097127 37 6 0.000013727 -0.000011203 -0.000113528 38 1 -0.000015619 -0.000017350 -0.000001803 39 6 0.000036641 -0.000384171 -0.000268986 40 1 -0.000134494 -0.000137471 -0.000411665 41 6 0.000066583 -0.000195280 0.000220576 42 6 0.000129165 0.000081750 -0.000061711 43 1 0.000242054 0.000313458 0.000096576 44 6 -0.000249016 -0.000019481 -0.000102443 45 1 -0.000065093 0.000112940 0.000001808 46 1 -0.000013580 -0.000055285 0.000017701 47 1 0.000006770 -0.000039907 -0.000156269 48 6 0.000139202 0.000018542 0.000159852 49 1 0.000130054 -0.000115074 0.000240074 50 1 -0.000040917 0.000013591 0.000026119 51 1 0.000096560 0.000036265 -0.000126767 52 6 -0.000336636 0.000042153 0.000009526 53 1 -0.000200458 0.000231148 -0.000307809 54 6 0.000134272 0.000073846 0.000122542 55 1 0.000003248 0.000199532 0.000099087 56 1 -0.000108018 -0.000062552 0.000033163 57 1 -0.000181741 0.000038237 -0.000051909 58 6 0.000133834 -0.000092451 0.000096572 59 1 0.000240494 -0.000011705 -0.000082231 60 1 0.000032060 0.000059619 -0.000067020 61 1 -0.000047204 0.000198375 0.000377907 62 6 0.000354117 0.000300801 -0.000311349 63 6 -0.000082147 0.000164679 -0.000026490 64 6 0.000271238 -0.000107712 0.000117008 65 1 0.000183796 0.000160939 0.000047961 66 6 -0.000000285 0.000093570 -0.000063778 67 1 0.000018805 0.000010298 0.000030840 68 6 -0.000034034 -0.000095981 0.000000872 69 1 -0.000003486 -0.000024571 0.000051426 70 6 0.000040515 0.000123190 -0.000175113 71 6 -0.000032185 -0.000036213 0.000099332 72 1 -0.000004839 -0.000046333 -0.000131979 73 6 -0.000290813 -0.000134136 0.000004969 74 1 -0.000189393 -0.000001848 0.000086863 75 1 -0.000063120 0.000015168 0.000037233 76 1 0.000059843 -0.000088954 0.000085001 77 6 -0.000005773 -0.000068722 -0.000160486 78 1 -0.000049799 -0.000121843 -0.000112413 79 1 -0.000017963 0.000205792 -0.000154594 80 1 -0.000077591 -0.000022761 -0.000025614 81 6 -0.000027003 -0.000375863 0.000161599 82 1 -0.000028519 -0.000125856 0.000086214 83 6 -0.000334005 0.000090333 -0.000314558 84 6 0.000086529 -0.000029093 0.000059863 85 6 -0.000088801 -0.000053624 -0.000087909 86 1 -0.000052025 0.000015245 -0.000049371 87 6 -0.000027962 0.000058151 0.000025456 88 1 0.000009328 -0.000019440 -0.000012765 89 6 0.000103981 0.000101014 -0.000070166 90 1 0.000077609 -0.000043837 -0.000188969 91 6 0.000191082 -0.000185430 -0.000027794 92 6 -0.000017643 -0.000195513 0.000151832 93 1 -0.000051490 0.000152698 0.000038491 94 6 -0.000012474 0.000021910 0.000018873 95 1 0.000031429 -0.000025748 -0.000037353 96 1 -0.000027066 0.000027656 0.000055481 97 1 -0.000001176 -0.000013034 0.000115065 98 6 0.000198710 0.000006812 0.000045158 99 1 0.000000961 0.000101977 -0.000076234 100 1 -0.000023667 -0.000005968 0.000024772 101 1 0.000026440 0.000100885 0.000021498 102 6 -0.000195582 0.000258521 0.000167331 103 1 -0.000006212 -0.000034196 -0.000039106 104 6 -0.000009755 -0.000106961 0.000032404 105 1 -0.000010350 0.000009608 -0.000003145 106 1 0.000066282 0.000012352 -0.000002097 107 1 0.000074206 0.000221382 0.000042726 108 6 -0.000115556 -0.000092982 0.000076135 109 1 0.000039237 -0.000007412 0.000010158 110 1 0.000009710 0.000003360 -0.000010353 111 1 -0.000107676 -0.000039439 0.000116725 112 6 0.000123067 0.000141674 -0.000046935 113 1 -0.000016531 -0.000030738 -0.000004385 114 1 0.000058772 0.000056384 0.000134827 115 1 -0.000001628 0.000005367 0.000014700 116 6 -0.000021242 0.000122862 -0.000028183 117 1 0.000046813 0.000024268 0.000041039 118 1 0.000012861 -0.000020650 0.000037919 119 1 -0.000006017 -0.000000616 -0.000040902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563398 RMS 0.000130224 Leave Link 716 at Sat Oct 7 18:33:43 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468997 RMS 0.000271309 Search for a local minimum. Step number 57 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27131D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 56 57 DE= -3.36D-05 DEPred=-1.09D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 3.20D-01 DXMaxT set to 5.33D-02 ITU= 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 ITU= -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00000 0.00030 0.00075 0.00199 0.00221 Eigenvalues --- 0.00229 0.00230 0.00231 0.00232 0.00234 Eigenvalues --- 0.00237 0.00238 0.00240 0.00249 0.00253 Eigenvalues --- 0.00260 0.00277 0.00339 0.00480 0.00584 Eigenvalues --- 0.00673 0.00757 0.00860 0.01014 0.01076 Eigenvalues --- 0.01184 0.01212 0.01240 0.01286 0.01312 Eigenvalues --- 0.01371 0.01416 0.01492 0.01593 0.01782 Eigenvalues --- 0.01868 0.01943 0.01998 0.02057 0.02095 Eigenvalues --- 0.02115 0.02117 0.02126 0.02132 0.02138 Eigenvalues --- 0.02141 0.02151 0.02162 0.02164 0.02173 Eigenvalues --- 0.02182 0.02196 0.02200 0.02210 0.02400 Eigenvalues --- 0.02471 0.02530 0.02638 0.02816 0.03157 Eigenvalues --- 0.03594 0.03634 0.03686 0.03755 0.03806 Eigenvalues --- 0.03945 0.03989 0.04092 0.04199 0.04522 Eigenvalues --- 0.04712 0.04797 0.04833 0.04897 0.04911 Eigenvalues --- 0.04932 0.04993 0.05107 0.05254 0.05320 Eigenvalues --- 0.05344 0.05355 0.05378 0.05393 0.05400 Eigenvalues --- 0.05425 0.05433 0.05442 0.05451 0.05458 Eigenvalues --- 0.05460 0.05463 0.05468 0.05475 0.05480 Eigenvalues --- 0.05489 0.05510 0.05519 0.05534 0.05539 Eigenvalues --- 0.05545 0.05553 0.05558 0.05568 0.05571 Eigenvalues --- 0.05576 0.05580 0.05585 0.05592 0.05594 Eigenvalues --- 0.05597 0.05615 0.05656 0.05708 0.05746 Eigenvalues --- 0.05768 0.05886 0.05945 0.06866 0.07413 Eigenvalues --- 0.08056 0.08491 0.08642 0.09724 0.11565 Eigenvalues --- 0.12257 0.12974 0.13929 0.14217 0.14571 Eigenvalues --- 0.14839 0.15191 0.15343 0.15473 0.15591 Eigenvalues --- 0.15733 0.15846 0.15895 0.15948 0.15951 Eigenvalues --- 0.15965 0.15980 0.15989 0.15992 0.15994 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16013 0.16014 0.16017 0.16020 0.16024 Eigenvalues --- 0.16030 0.16035 0.16042 0.16057 0.16069 Eigenvalues --- 0.16076 0.16089 0.16110 0.16120 0.16147 Eigenvalues --- 0.16207 0.16220 0.16280 0.16357 0.16456 Eigenvalues --- 0.16517 0.16854 0.17230 0.17314 0.17574 Eigenvalues --- 0.17853 0.17941 0.18085 0.18298 0.18704 Eigenvalues --- 0.18830 0.18931 0.19134 0.19460 0.19772 Eigenvalues --- 0.20989 0.21282 0.22017 0.22088 0.22164 Eigenvalues --- 0.22212 0.23188 0.23516 0.23594 0.23705 Eigenvalues --- 0.23943 0.24395 0.24531 0.24804 0.24917 Eigenvalues --- 0.25115 0.25497 0.25818 0.26826 0.26953 Eigenvalues --- 0.28087 0.28134 0.28168 0.28231 0.28249 Eigenvalues --- 0.28299 0.28342 0.28388 0.28403 0.28430 Eigenvalues --- 0.28473 0.28513 0.28590 0.28635 0.28737 Eigenvalues --- 0.28873 0.29196 0.29487 0.29618 0.29945 Eigenvalues --- 0.30570 0.30747 0.31308 0.31435 0.32079 Eigenvalues --- 0.32644 0.33326 0.33555 0.33655 0.33765 Eigenvalues --- 0.33772 0.33785 0.33790 0.33791 0.33795 Eigenvalues --- 0.33802 0.33808 0.33818 0.33819 0.33826 Eigenvalues --- 0.33835 0.33843 0.33847 0.33854 0.33866 Eigenvalues --- 0.33869 0.33874 0.33884 0.33889 0.33894 Eigenvalues --- 0.33897 0.33901 0.33912 0.33917 0.33920 Eigenvalues --- 0.33931 0.33937 0.33939 0.33959 0.33968 Eigenvalues --- 0.34012 0.34024 0.34041 0.34047 0.34060 Eigenvalues --- 0.34075 0.34094 0.34112 0.34158 0.34186 Eigenvalues --- 0.34229 0.34307 0.34328 0.34365 0.34423 Eigenvalues --- 0.34450 0.34503 0.34639 0.34707 0.34888 Eigenvalues --- 0.34905 0.34916 0.34919 0.34920 0.34932 Eigenvalues --- 0.34962 0.34992 0.35015 0.35046 0.35169 Eigenvalues --- 0.35203 0.35245 0.35573 0.35762 0.36764 Eigenvalues --- 0.38151 0.38742 0.39133 0.39862 0.40821 Eigenvalues --- 0.41675 0.41963 0.42941 0.43155 0.43790 Eigenvalues --- 0.43989 0.45022 0.45210 0.45303 0.45454 Eigenvalues --- 0.45544 0.45650 0.45750 0.46515 0.46633 Eigenvalues --- 0.46681 0.47040 0.48947 0.53958 0.61049 Eigenvalues --- 0.67259 0.77307 0.80775 0.94873 1.12223 Eigenvalues --- 2.61228 Eigenvalue 1 is 5.09D-07 Eigenvector: D272 D270 D271 D208 D202 1 -0.17716 -0.17431 -0.17075 0.15286 0.15004 D205 D269 D209 D267 D207 1 0.14752 -0.14306 0.14085 -0.14020 0.14015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 RFO step: Lambda=-6.94772385D-05. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 3.36D-05 SmlDif= 1.00D-05 RMS Error= 0.6247221935D-03 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49166 0.50834 Iteration 1 RMS(Cart)= 0.17699302 RMS(Int)= 0.00472094 Iteration 2 RMS(Cart)= 0.00969271 RMS(Int)= 0.00015148 Iteration 3 RMS(Cart)= 0.00002583 RMS(Int)= 0.00015038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015038 ITry= 1 IFail=0 DXMaxC= 6.68D-01 DCOld= 1.00D+10 DXMaxT= 5.33D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75782 0.00048 0.00885 0.00735 0.01620 4.77402 R2 3.78022 0.00014 0.00190 0.00082 0.00272 3.78294 R3 3.79908 -0.00005 -0.00144 0.00368 0.00224 3.80132 R4 4.72260 -0.00019 -0.00091 0.05136 0.05045 4.77305 R5 3.79712 0.00018 -0.00014 0.01670 0.01656 3.81368 R6 3.80543 0.00016 -0.00298 0.00785 0.00487 3.81030 R7 2.67898 -0.00010 -0.00011 -0.00266 -0.00258 2.67639 R8 2.68245 0.00024 0.00008 -0.00068 -0.00061 2.68184 R9 2.65078 -0.00018 0.00011 -0.00726 -0.00696 2.64382 R10 2.88503 -0.00040 -0.00041 -0.00303 -0.00345 2.88159 R11 2.05649 0.00005 0.00007 0.00286 0.00293 2.05942 R12 2.63267 -0.00015 -0.00025 0.00311 0.00287 2.63554 R13 2.05773 0.00001 0.00002 -0.00014 -0.00012 2.05761 R14 2.63041 -0.00002 0.00005 -0.00098 -0.00112 2.62929 R15 2.05729 0.00001 0.00001 0.00053 0.00054 2.05783 R16 2.64940 -0.00004 -0.00007 0.00262 0.00236 2.65176 R17 2.88994 -0.00034 -0.00101 -0.00010 -0.00111 2.88882 R18 2.07195 -0.00020 -0.00024 -0.00008 -0.00032 2.07163 R19 2.91437 -0.00004 -0.00008 -0.00528 -0.00536 2.90901 R20 2.91376 -0.00012 -0.00030 0.00431 0.00401 2.91777 R21 2.07499 0.00005 -0.00005 0.00255 0.00251 2.07750 R22 2.07540 0.00004 0.00006 0.00047 0.00052 2.07592 R23 2.07390 0.00000 0.00000 0.00026 0.00026 2.07416 R24 2.07237 0.00019 0.00032 -0.00486 -0.00454 2.06783 R25 2.07593 -0.00002 0.00000 0.00007 0.00007 2.07600 R26 2.07652 0.00002 0.00002 -0.00023 -0.00021 2.07632 R27 2.06869 -0.00020 -0.00072 0.00185 0.00113 2.06982 R28 2.90884 -0.00009 -0.00017 0.00218 0.00201 2.91086 R29 2.91581 -0.00018 -0.00030 -0.00368 -0.00398 2.91183 R30 2.07642 0.00009 0.00004 0.00152 0.00157 2.07799 R31 2.07563 -0.00007 -0.00005 -0.00123 -0.00128 2.07435 R32 2.06842 0.00004 0.00011 0.00336 0.00347 2.07189 R33 2.07427 -0.00001 0.00001 0.00007 0.00008 2.07435 R34 2.07648 0.00001 0.00005 0.00033 0.00038 2.07686 R35 2.07471 0.00010 0.00019 -0.00066 -0.00047 2.07424 R36 2.68310 -0.00069 -0.00040 -0.00214 -0.00256 2.68054 R37 2.67863 -0.00039 0.00088 -0.00374 -0.00284 2.67579 R38 2.64960 0.00014 0.00020 -0.00072 -0.00054 2.64905 R39 2.88102 0.00005 0.00065 -0.00070 -0.00005 2.88097 R40 2.05753 -0.00009 -0.00003 0.00227 0.00223 2.05976 R41 2.63335 0.00007 -0.00022 0.00091 0.00068 2.63404 R42 2.05777 0.00002 -0.00002 -0.00044 -0.00047 2.05730 R43 2.62891 0.00018 0.00063 0.00525 0.00589 2.63480 R44 2.05746 -0.00023 -0.00023 0.00086 0.00063 2.05809 R45 2.64868 0.00071 -0.00004 0.00103 0.00102 2.64970 R46 2.88832 0.00024 0.00059 0.00045 0.00103 2.88936 R47 2.05859 0.00036 0.00020 0.00252 0.00272 2.06130 R48 2.91020 0.00037 0.00006 -0.00322 -0.00316 2.90704 R49 2.91209 -0.00007 0.00021 -0.00780 -0.00759 2.90450 R50 2.07681 -0.00010 -0.00022 0.00240 0.00218 2.07899 R51 2.07563 -0.00004 -0.00015 0.00091 0.00076 2.07639 R52 2.06841 -0.00013 -0.00002 -0.00775 -0.00777 2.06064 R53 2.07264 0.00015 -0.00004 0.00039 0.00035 2.07298 R54 2.07652 0.00000 0.00013 -0.00084 -0.00070 2.07582 R55 2.07519 0.00000 0.00021 0.00015 0.00037 2.07556 R56 2.07342 0.00020 0.00076 -0.00149 -0.00073 2.07269 R57 2.91403 -0.00021 -0.00055 0.00413 0.00357 2.91760 R58 2.91434 -0.00001 -0.00035 -0.00680 -0.00715 2.90719 R59 2.07629 -0.00020 -0.00033 0.00239 0.00206 2.07835 R60 2.07607 -0.00003 -0.00024 0.00078 0.00055 2.07662 R61 2.07202 -0.00005 -0.00048 0.00142 0.00094 2.07297 R62 2.07429 -0.00022 -0.00040 -0.00237 -0.00276 2.07153 R63 2.07618 -0.00003 0.00008 -0.00022 -0.00013 2.07604 R64 2.07590 -0.00021 0.00012 0.00109 0.00120 2.07710 R65 2.67803 0.00024 -0.00008 0.00528 0.00521 2.68323 R66 2.68574 0.00020 -0.00011 0.00121 0.00112 2.68686 R67 2.65118 0.00034 0.00027 0.00052 0.00079 2.65197 R68 2.88336 0.00081 0.00036 -0.01196 -0.01160 2.87176 R69 2.05657 -0.00017 -0.00005 0.00198 0.00192 2.05850 R70 2.62985 0.00000 -0.00007 -0.00212 -0.00220 2.62765 R71 2.05783 0.00000 -0.00001 0.00053 0.00051 2.05834 R72 2.63078 -0.00010 -0.00005 -0.00167 -0.00174 2.62904 R73 2.05734 0.00001 -0.00006 -0.00026 -0.00032 2.05702 R74 2.64950 -0.00004 -0.00012 0.00068 0.00057 2.65006 R75 2.88976 0.00009 -0.00011 -0.00482 -0.00494 2.88482 R76 2.07068 -0.00008 0.00003 -0.00193 -0.00190 2.06878 R77 2.91381 0.00033 0.00046 0.00138 0.00183 2.91565 R78 2.90998 0.00046 0.00083 -0.00121 -0.00037 2.90961 R79 2.07575 -0.00017 -0.00007 0.00350 0.00343 2.07918 R80 2.07149 0.00005 0.00003 0.00102 0.00104 2.07253 R81 2.07116 0.00011 -0.00009 -0.00001 -0.00010 2.07106 R82 2.07243 -0.00010 -0.00004 -0.00069 -0.00074 2.07169 R83 2.07330 -0.00001 -0.00027 0.00079 0.00052 2.07382 R84 2.07633 -0.00004 -0.00015 0.00015 0.00000 2.07632 R85 2.06646 -0.00002 -0.00002 0.00132 0.00130 2.06776 R86 2.90803 0.00019 0.00022 0.00189 0.00212 2.91015 R87 2.91744 -0.00003 0.00001 -0.00523 -0.00522 2.91222 R88 2.67341 -0.00022 -0.00041 -0.00965 -0.01001 2.66341 R89 2.68278 0.00022 -0.00002 0.00027 0.00027 2.68305 R90 2.65400 -0.00016 -0.00015 0.00110 0.00097 2.65498 R91 2.88108 -0.00035 -0.00036 -0.00171 -0.00208 2.87900 R92 2.05750 0.00002 0.00002 0.00091 0.00093 2.05842 R93 2.62717 -0.00007 0.00008 -0.00311 -0.00305 2.62411 R94 2.05805 -0.00001 -0.00001 -0.00078 -0.00079 2.05726 R95 2.63588 0.00001 0.00009 0.00320 0.00324 2.63912 R96 2.05455 -0.00016 -0.00011 -0.00287 -0.00298 2.05157 R97 2.64679 0.00030 0.00007 0.00167 0.00172 2.64850 R98 2.88514 0.00043 0.00043 0.01232 0.01275 2.89789 R99 2.05956 -0.00008 -0.00004 -0.00167 -0.00171 2.05785 R100 2.90942 -0.00004 -0.00016 -0.00153 -0.00169 2.90773 R101 2.91444 -0.00005 -0.00033 -0.00203 -0.00236 2.91208 R102 2.07587 0.00001 0.00005 -0.00226 -0.00221 2.07366 R103 2.07576 -0.00005 -0.00010 -0.00012 -0.00022 2.07554 R104 2.06982 0.00010 0.00015 -0.00026 -0.00011 2.06971 R105 2.07713 0.00001 0.00008 0.00001 0.00009 2.07722 R106 2.07660 -0.00001 0.00000 0.00053 0.00053 2.07713 R107 2.07517 0.00008 0.00005 0.00083 0.00088 2.07605 R108 2.07864 0.00002 0.00012 0.00159 0.00171 2.08035 R109 2.92006 -0.00011 -0.00030 0.00480 0.00450 2.92455 R110 2.90622 0.00000 0.00016 -0.00632 -0.00616 2.90005 R111 2.07696 0.00001 0.00005 -0.00134 -0.00129 2.07567 R112 2.07670 -0.00004 -0.00008 -0.00081 -0.00089 2.07581 R113 2.07564 -0.00019 -0.00013 -0.00011 -0.00024 2.07540 R114 2.07452 0.00005 0.00002 -0.00412 -0.00409 2.07043 R115 2.07444 -0.00002 -0.00002 0.00040 0.00038 2.07482 R116 2.07594 -0.00005 -0.00006 0.00084 0.00078 2.07671 R117 2.07572 -0.00003 -0.00002 -0.00304 -0.00306 2.07265 R118 2.06902 -0.00011 0.00000 -0.00038 -0.00038 2.06864 R119 2.07619 0.00000 -0.00001 -0.00067 -0.00068 2.07551 R120 2.07481 -0.00003 -0.00001 -0.00074 -0.00075 2.07406 R121 2.07657 0.00001 0.00002 0.00042 0.00044 2.07701 R122 2.07508 0.00000 0.00000 0.00109 0.00109 2.07617 A1 2.02560 -0.00115 -0.00255 -0.02297 -0.02558 2.00002 A2 1.62326 0.00009 -0.00488 0.00538 0.00025 1.62350 A3 1.75336 0.00014 0.00076 -0.01488 -0.01423 1.73913 A4 2.03456 -0.00083 0.00539 0.01902 0.02420 2.05877 A5 1.65109 0.00113 0.00752 0.02510 0.03236 1.68345 A6 1.72128 -0.00040 0.00060 -0.00024 -0.00004 1.72124 A7 1.66918 0.00168 -0.00754 -0.01933 -0.02688 1.64231 A8 2.14837 -0.00036 -0.00115 0.00970 0.00834 2.15672 A9 2.03925 0.00065 0.00185 -0.01105 -0.00941 2.02984 A10 2.09487 -0.00029 -0.00074 0.00191 0.00149 2.09636 A11 2.07072 0.00027 0.00055 0.00362 0.00303 2.07375 A12 2.15849 0.00008 0.00036 0.00112 -0.00047 2.15803 A13 2.05397 -0.00036 -0.00091 -0.00480 -0.00762 2.04636 A14 2.07686 -0.00006 -0.00017 -0.00657 -0.00697 2.06989 A15 2.12011 -0.00002 -0.00001 -0.00159 -0.00127 2.11884 A16 2.08617 0.00007 0.00017 0.00802 0.00795 2.09412 A17 2.09919 0.00003 0.00019 -0.00236 -0.00218 2.09701 A18 2.08296 -0.00008 -0.00032 0.00188 0.00156 2.08453 A19 2.10058 0.00005 0.00015 0.00031 0.00046 2.10104 A20 2.09134 -0.00002 0.00000 0.00288 0.00296 2.09430 A21 2.11734 0.00009 0.00019 -0.00207 -0.00209 2.11525 A22 2.07449 -0.00007 -0.00018 -0.00088 -0.00098 2.07350 A23 2.07403 0.00002 0.00039 -0.00047 -0.00014 2.07389 A24 2.16317 0.00044 -0.00028 -0.00119 -0.00150 2.16167 A25 2.04497 -0.00046 -0.00014 0.00100 0.00082 2.04579 A26 1.89706 0.00009 0.00040 0.00194 0.00224 1.89930 A27 1.96050 -0.00035 -0.00053 -0.03979 -0.04014 1.92036 A28 1.94662 0.00010 -0.00076 0.02852 0.02727 1.97389 A29 1.84681 0.00008 0.00042 0.01824 0.01869 1.86550 A30 1.87995 -0.00018 -0.00085 0.00536 0.00439 1.88434 A31 1.92813 0.00025 0.00135 -0.01279 -0.01126 1.91687 A32 1.94937 -0.00022 -0.00072 -0.01184 -0.01257 1.93680 A33 1.91036 0.00010 0.00079 0.00533 0.00613 1.91649 A34 1.93571 0.00002 -0.00020 0.00064 0.00041 1.93612 A35 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D264 -3.09008 -0.00001 -0.00105 0.00699 0.00569 -3.08439 D265 -3.13192 0.00000 -0.00044 0.05597 0.05569 -3.07624 D266 0.05776 -0.00002 -0.00090 0.03032 0.02925 0.08701 D267 0.62891 -0.00013 -0.00341 0.16286 0.15945 0.78836 D268 -1.40019 -0.00020 -0.00339 0.16046 0.15719 -1.24300 D269 2.70210 -0.00009 -0.00398 0.16860 0.16447 2.86657 D270 -2.56208 -0.00012 -0.00295 0.18977 0.18684 -2.37524 D271 1.69201 -0.00019 -0.00292 0.18737 0.18458 1.87659 D272 -0.48888 -0.00007 -0.00352 0.19551 0.19186 -0.29702 D273 -1.05853 -0.00001 -0.00072 -0.02653 -0.02726 -1.08579 D274 3.13824 -0.00003 -0.00089 -0.02503 -0.02594 3.11231 D275 1.04946 0.00001 -0.00081 -0.02527 -0.02609 1.02337 D276 -3.13285 0.00005 -0.00068 -0.01882 -0.01951 3.13082 D277 1.06392 0.00004 -0.00085 -0.01732 -0.01818 1.04574 D278 -1.02487 0.00007 -0.00077 -0.01756 -0.01833 -1.04320 D279 1.12087 -0.00008 -0.00061 -0.01783 -0.01842 1.10246 D280 -0.96554 -0.00010 -0.00078 -0.01633 -0.01709 -0.98263 D281 -3.05433 -0.00007 -0.00070 -0.01656 -0.01724 -3.07157 D282 -0.97904 0.00003 -0.00287 -0.01888 -0.02175 -1.00079 D283 -3.07318 -0.00001 -0.00270 -0.01699 -0.01969 -3.09288 D284 1.11813 -0.00002 -0.00300 -0.01789 -0.02090 1.09724 D285 1.08077 0.00003 -0.00333 -0.03252 -0.03586 1.04492 D286 -1.01337 -0.00001 -0.00316 -0.03063 -0.03380 -1.04717 D287 -3.10524 -0.00002 -0.00347 -0.03153 -0.03500 -3.14024 D288 3.10729 0.00007 -0.00277 -0.03474 -0.03750 3.06978 D289 1.01314 0.00002 -0.00260 -0.03285 -0.03544 0.97770 D290 -1.07873 0.00002 -0.00290 -0.03375 -0.03664 -1.11537 D291 -1.11208 -0.00016 -0.00140 -0.05724 -0.05859 -1.17067 D292 3.07659 -0.00014 -0.00090 -0.05044 -0.05131 3.02528 D293 0.97464 -0.00020 -0.00109 -0.05578 -0.05683 0.91781 D294 3.13528 -0.00002 -0.00090 -0.04691 -0.04780 3.08748 D295 1.04076 0.00000 -0.00040 -0.04011 -0.04052 1.00025 D296 -1.06118 -0.00006 -0.00059 -0.04545 -0.04604 -1.10722 D297 1.10956 0.00012 -0.00021 -0.03880 -0.03903 1.07052 D298 -0.98496 0.00015 0.00029 -0.03200 -0.03175 -1.01671 D299 -3.08691 0.00009 0.00010 -0.03733 -0.03727 -3.12418 D300 -0.91481 0.00002 0.00238 -0.00003 0.00230 -0.91251 D301 -3.01160 0.00004 0.00245 -0.00869 -0.00633 -3.01794 D302 1.19705 0.00009 0.00306 0.00026 0.00321 1.20026 D303 1.16766 0.00000 0.00161 -0.00465 -0.00300 1.16466 D304 -0.92913 0.00001 0.00168 -0.01332 -0.01163 -0.94077 D305 -3.00366 0.00007 0.00229 -0.00437 -0.00210 -3.00576 D306 -3.08613 -0.00001 0.00117 -0.01145 -0.01018 -3.09631 D307 1.10026 0.00001 0.00124 -0.02012 -0.01881 1.08145 D308 -0.97427 0.00006 0.00185 -0.01117 -0.00927 -0.98354 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.667707 0.001800 NO RMS Displacement 0.176452 0.001200 NO Predicted change in Energy=-1.762331D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 18:33:51 2017, MaxMem= 2147483648 cpu: 58.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.28D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.887348 -0.426338 0.741135 2 33 0 -1.788249 -0.061290 0.566821 3 32 0 0.078043 -0.740211 -0.993829 4 6 0 3.639211 -1.279068 0.281555 5 6 0 3.768215 -2.372295 -0.609555 6 6 0 5.047945 -2.854946 -0.903958 7 1 0 5.141713 -3.710709 -1.572190 8 6 0 6.187609 -2.285748 -0.336267 9 1 0 7.174804 -2.667494 -0.591783 10 6 0 6.049014 -1.257848 0.591149 11 1 0 6.929097 -0.845336 1.082180 12 6 0 4.785656 -0.748540 0.928271 13 6 0 2.582505 -3.152728 -1.166550 14 1 0 1.663433 -2.781844 -0.697996 15 6 0 2.707097 -4.640334 -0.790782 16 1 0 3.598530 -5.089239 -1.251687 17 1 0 1.823751 -5.188981 -1.144974 18 1 0 2.785396 -4.764794 0.296924 19 6 0 2.428270 -3.010070 -2.696208 20 1 0 2.266206 -1.972284 -3.002995 21 1 0 1.573721 -3.604833 -3.046733 22 1 0 3.331713 -3.378043 -3.201791 23 6 0 4.727728 0.296463 2.042512 24 1 0 3.673041 0.505134 2.251741 25 6 0 5.395836 1.623257 1.635139 26 1 0 6.478581 1.465530 1.525785 27 1 0 5.234910 2.382411 2.411495 28 1 0 5.005026 2.008952 0.686145 29 6 0 5.325404 -0.254893 3.351361 30 1 0 4.851254 -1.205095 3.629291 31 1 0 5.166946 0.467716 4.164125 32 1 0 6.405873 -0.424395 3.258236 33 6 0 2.267659 1.460747 0.157451 34 6 0 2.846867 1.784187 -1.096338 35 6 0 3.175693 3.120577 -1.362859 36 1 0 3.633306 3.358367 -2.323118 37 6 0 2.940421 4.128163 -0.428892 38 1 0 3.216640 5.157730 -0.650058 39 6 0 2.296288 3.812827 0.766794 40 1 0 2.072989 4.595806 1.490127 41 6 0 1.935308 2.492060 1.068986 42 6 0 3.147130 0.781679 -2.204961 43 1 0 2.782334 -0.201874 -1.905997 44 6 0 4.659968 0.669856 -2.460509 45 1 0 5.064436 1.657300 -2.728282 46 1 0 4.860483 -0.031433 -3.282275 47 1 0 5.175193 0.307463 -1.570408 48 6 0 2.417302 1.131157 -3.511703 49 1 0 1.331160 1.125712 -3.358010 50 1 0 2.662954 0.389059 -4.283448 51 1 0 2.713890 2.117745 -3.892537 52 6 0 1.156188 2.250122 2.362131 53 1 0 0.948904 1.176452 2.447449 54 6 0 -0.217786 2.953292 2.323833 55 1 0 -0.099990 4.044753 2.390430 56 1 0 -0.833057 2.621452 3.171712 57 1 0 -0.757598 2.716870 1.398608 58 6 0 1.958665 2.660576 3.608843 59 1 0 2.898414 2.100639 3.679602 60 1 0 1.370611 2.481515 4.519360 61 1 0 2.207052 3.730459 3.566433 62 6 0 -2.989107 1.458704 0.000835 63 6 0 -2.615113 2.465654 -0.927773 64 6 0 -3.578816 3.393651 -1.351468 65 1 0 -3.285972 4.152020 -2.076528 66 6 0 -4.874749 3.380355 -0.847634 67 1 0 -5.605302 4.115150 -1.183474 68 6 0 -5.209635 2.447739 0.128890 69 1 0 -6.202695 2.465476 0.574323 70 6 0 -4.289616 1.487875 0.574779 71 6 0 -1.218424 2.666017 -1.492133 72 1 0 -0.528896 1.973857 -0.998222 73 6 0 -0.695753 4.090246 -1.211232 74 1 0 -1.185537 4.827275 -1.865039 75 1 0 0.387047 4.121371 -1.382725 76 1 0 -0.878861 4.380571 -0.170410 77 6 0 -1.169821 2.388648 -3.005864 78 1 0 -1.358618 1.332548 -3.231384 79 1 0 -0.182053 2.654426 -3.403354 80 1 0 -1.921506 2.993673 -3.531365 81 6 0 -4.735678 0.610185 1.741456 82 1 0 -3.905895 -0.026130 2.063739 83 6 0 -3.019045 -1.597522 0.130130 84 6 0 -3.608439 -1.719039 -1.144348 85 6 0 -4.479632 -2.794233 -1.386990 86 1 0 -4.935618 -2.892497 -2.371334 87 6 0 -4.751102 -3.737532 -0.404770 88 1 0 -5.446293 -4.551969 -0.601180 89 6 0 -4.108350 -3.647953 0.831852 90 1 0 -4.328355 -4.394250 1.588992 91 6 0 -3.221742 -2.600046 1.114871 92 6 0 -3.285694 -0.798741 -2.314795 93 1 0 -2.613951 -0.021209 -1.954165 94 6 0 -4.524271 -0.080546 -2.878477 95 1 0 -5.250451 -0.801379 -3.274961 96 1 0 -4.222878 0.587639 -3.696413 97 1 0 -5.012156 0.518591 -2.102227 98 6 0 -2.529766 -1.567031 -3.416157 99 1 0 -1.609528 -2.013229 -3.013232 100 1 0 -2.259068 -0.881933 -4.231963 101 1 0 -3.143874 -2.374962 -3.836921 102 6 0 -2.458868 -2.540819 2.443826 103 1 0 -2.514847 -1.499746 2.797312 104 6 0 -0.964380 -2.873322 2.217920 105 1 0 -0.862156 -3.924636 1.916644 106 1 0 -0.390798 -2.717588 3.141708 107 1 0 -0.531689 -2.245871 1.427195 108 6 0 -3.004771 -3.426087 3.572283 109 1 0 -4.074565 -3.264999 3.745440 110 1 0 -2.464405 -3.209744 4.503247 111 1 0 -2.850826 -4.489593 3.342179 112 6 0 -5.907146 -0.313132 1.358446 113 1 0 -6.168052 -0.956026 2.207910 114 1 0 -5.642056 -0.952153 0.510094 115 1 0 -6.792924 0.279123 1.092146 116 6 0 -5.107988 1.487225 2.952703 117 1 0 -4.269541 2.130975 3.247996 118 1 0 -5.382864 0.854181 3.808119 119 1 0 -5.965911 2.132059 2.717714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754027 0.0416499 0.0371746 Leave Link 202 at Sat Oct 7 18:33:52 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10992.9835310583 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3332560606 Hartrees. Nuclear repulsion after empirical dispersion term = 10992.6502749977 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 18:33:52 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.87D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.93D-07 NDBF= 7492 NBFD= 7492 NRank= 7423 NBFDU= 7423 S*AI*S= 14.8540761320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1505 1516 1518 1527 1534 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 18:41:19 2017, MaxMem= 2147483648 cpu: 3565.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 18:41:20 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000704 0.001741 -0.010884 Ang= 1.27 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25786508581 Leave Link 401 at Sat Oct 7 18:42:02 2017, MaxMem= 2147483648 cpu: 336.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.11650384408 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.11650384408 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-01 BMatP= 2.55D-01 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.430 Goal= None Shift= 0.000 Gap= 0.427 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.79D-04 MaxDP=1.73D-02 OVMax= 7.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.79D-04 CP: 9.98D-01 E= -8421.21704601814 Delta-E= -0.100542174059 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21704601814 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-03 BMatP= 2.55D-01 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: 0.159D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.158D-01 0.984D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.68D-02 DE=-1.01D-01 OVMax= 1.66D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.35D-04 CP: 9.98D-01 9.04D-01 E= -8421.20504531977 Delta-E= 0.012000698367 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21704601814 IErMin= 2 ErrMin= 5.20D-04 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 4.28D-03 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.476D-03 0.761D+00 0.240D+00 Coeff-En: 0.000D+00 0.839D+00 0.161D+00 Coeff: -0.104D-03 0.822D+00 0.178D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=2.71D-02 DE= 1.20D-02 OVMax= 1.29D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 2.86D-05 CP: 9.98D-01 9.57D-01 3.92D-01 E= -8421.21769541837 Delta-E= -0.012650098601 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21769541837 IErMin= 4 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 4.28D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.188D-02 0.524D+00 0.902D-01 0.388D+00 Coeff-En: 0.000D+00 0.391D+00 0.000D+00 0.609D+00 Coeff: -0.188D-02 0.523D+00 0.899D-01 0.389D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=7.41D-03 DE=-1.27D-02 OVMax= 1.19D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.37D-05 CP: 9.98D-01 9.71D-01 2.93D-01 3.80D-01 E= -8421.21840326771 Delta-E= -0.000707849336 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21840326771 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.123D-02 0.285D+00 0.260D-01 0.327D+00 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.113D+00 0.887D+00 Coeff: -0.123D-02 0.285D+00 0.260D-01 0.326D+00 0.364D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=3.11D-03 DE=-7.08D-04 OVMax= 1.66D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 4.74D-06 CP: 9.98D-01 9.76D-01 2.49D-01 5.52D-01 4.92D-01 E= -8421.21852774672 Delta-E= -0.000124479011 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21852774672 IErMin= 6 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 4.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-03 0.117D+00 0.775D-02 0.159D+00 0.260D+00 0.457D+00 Coeff: -0.543D-03 0.117D+00 0.775D-02 0.159D+00 0.260D+00 0.457D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=5.52D-04 DE=-1.24D-04 OVMax= 3.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.21982599220 Delta-E= -0.001298245479 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21982599220 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=5.52D-04 DE=-1.30D-03 OVMax= 1.89D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-05 CP: 1.00D+00 E= -8421.21981831527 Delta-E= 0.000007676928 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21982599220 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D+00 0.455D+00 Coeff: 0.545D+00 0.455D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=7.34D-04 DE= 7.68D-06 OVMax= 4.00D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 9.65D-01 E= -8421.21982079501 Delta-E= -0.000002479737 Rises=F Damp=F DIIS: error= 8.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.21982599220 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 8.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-01 0.455D+00 0.472D+00 Coeff: 0.728D-01 0.455D+00 0.472D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.26D-03 DE=-2.48D-06 OVMax= 6.05D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.00D+00 2.97D-01 E= -8421.21983282659 Delta-E= -0.000012031585 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21983282659 IErMin= 4 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-02 0.340D+00 0.400D+00 0.256D+00 Coeff: 0.356D-02 0.340D+00 0.400D+00 0.256D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=9.45D-04 DE=-1.20D-05 OVMax= 4.61D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.00D+00 5.78D-01 1.04D-01 E= -8421.21983814808 Delta-E= -0.000005321483 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21983814808 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.223D+00 0.269D+00 0.219D+00 0.294D+00 Coeff: -0.563D-02 0.223D+00 0.269D+00 0.219D+00 0.294D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=2.14D-04 DE=-5.32D-06 OVMax= 1.14D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.00D+00 5.21D-01 2.76D-01 5.61D-01 E= -8421.21983868871 Delta-E= -0.000000540636 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21983868871 IErMin= 6 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.899D-01 0.110D+00 0.112D+00 0.212D+00 0.481D+00 Coeff: -0.413D-02 0.899D-01 0.110D+00 0.112D+00 0.212D+00 0.481D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=5.55D-05 DE=-5.41D-07 OVMax= 7.67D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.01D+00 5.19D-01 2.94D-01 6.25D-01 CP: 7.55D-01 E= -8421.21983871389 Delta-E= -0.000000025175 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21983871389 IErMin= 7 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 9.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.153D-01 0.190D-01 0.283D-01 0.808D-01 0.311D+00 Coeff-Com: 0.547D+00 Coeff: -0.139D-02 0.153D-01 0.190D-01 0.283D-01 0.808D-01 0.311D+00 Coeff: 0.547D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=1.12D-05 DE=-2.52D-08 OVMax= 4.77D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.01D+00 5.22D-01 2.87D-01 6.40D-01 CP: 8.16D-01 9.25D-01 E= -8421.21983871769 Delta-E= -0.000000003802 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21983871769 IErMin= 8 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.481D-02-0.566D-02 0.338D-03 0.207D-01 0.138D+00 Coeff-Com: 0.394D+00 0.458D+00 Coeff: -0.274D-03-0.481D-02-0.566D-02 0.338D-03 0.207D-01 0.138D+00 Coeff: 0.394D+00 0.458D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.26D-06 DE=-3.80D-09 OVMax= 1.14D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.01D+00 5.22D-01 2.88D-01 6.44D-01 CP: 8.45D-01 9.66D-01 7.91D-01 E= -8421.21983871792 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21983871792 IErMin= 9 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.644D-02-0.774D-02-0.541D-02-0.227D-02 0.310D-01 Coeff-Com: 0.161D+00 0.304D+00 0.526D+00 Coeff: 0.624D-04-0.644D-02-0.774D-02-0.541D-02-0.227D-02 0.310D-01 Coeff: 0.161D+00 0.304D+00 0.526D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.69D-06 DE=-2.33D-10 OVMax= 6.14D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.01D+00 5.22D-01 2.88D-01 6.49D-01 CP: 8.45D-01 9.87D-01 8.46D-01 9.16D-01 E= -8421.21983871799 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21983871799 IErMin=10 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 5.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.302D-02-0.366D-02-0.412D-02-0.978D-02-0.273D-01 Coeff-Com: -0.176D-01 0.691D-01 0.401D+00 0.595D+00 Coeff: 0.122D-03-0.302D-02-0.366D-02-0.412D-02-0.978D-02-0.273D-01 Coeff: -0.176D-01 0.691D-01 0.401D+00 0.595D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.41D-06 DE=-6.91D-11 OVMax= 5.20D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 1.01D+00 5.22D-01 2.88D-01 6.51D-01 CP: 8.50D-01 9.95D-01 8.74D-01 1.08D+00 9.80D-01 E= -8421.21983871825 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.21983871825 IErMin=11 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-04-0.351D-04-0.667D-04-0.108D-02-0.668D-02-0.305D-01 Coeff-Com: -0.739D-01-0.626D-01 0.103D+00 0.451D+00 0.620D+00 Coeff: 0.906D-04-0.351D-04-0.667D-04-0.108D-02-0.668D-02-0.305D-01 Coeff: -0.739D-01-0.626D-01 0.103D+00 0.451D+00 0.620D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=9.75D-07 DE=-2.62D-10 OVMax= 3.15D-06 SCF Done: E(UB97D) = -8421.21983872 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403808118835D+03 PE=-4.199251978439D+04 EE= 1.417484155184D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 18:59:43 2017, MaxMem= 2147483648 cpu: 8463.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 18:59:45 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 18:59:45 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 19:01:41 2017, MaxMem= 2147483648 cpu: 929.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.09208760D-01 8.84944567D-02 5.40341019D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000434183 -0.000160264 -0.002961439 2 33 0.003131889 -0.004098676 -0.002243294 3 32 0.003428693 -0.002852425 0.002033447 4 6 0.000499131 -0.003218917 -0.001792512 5 6 0.001652038 0.001982723 0.005203638 6 6 -0.002949231 -0.002136233 -0.001755086 7 1 -0.001232344 -0.002351804 -0.000313972 8 6 0.000084764 0.001318297 -0.001626976 9 1 -0.000174681 0.000095114 0.000191454 10 6 0.001042347 -0.000957797 0.000071046 11 1 -0.000022350 0.000048685 -0.000358914 12 6 -0.001911646 0.001705636 0.000378426 13 6 -0.001292117 -0.000107119 -0.002714993 14 1 -0.000221210 0.001186757 -0.000207720 15 6 0.001725790 0.002632380 0.000526096 16 1 0.001951165 0.001036903 0.000555909 17 1 -0.000127782 0.000384236 0.000079550 18 1 -0.000216243 -0.000024577 -0.000080843 19 6 -0.001097092 0.000884166 0.000882849 20 1 0.000304765 -0.002033486 0.000640453 21 1 0.000009227 -0.000002282 0.000305400 22 1 -0.000124435 -0.000155919 -0.000214277 23 6 0.002821212 -0.000021220 -0.003152278 24 1 0.001031285 -0.001106756 0.000438051 25 6 -0.002075355 0.001042412 -0.000293971 26 1 0.000057411 -0.001222989 -0.000285305 27 1 -0.000363293 -0.000190151 0.000272672 28 1 0.001088344 0.001216312 0.001052946 29 6 0.000469682 -0.000931241 0.001004539 30 1 0.000102259 -0.000205069 -0.000055009 31 1 -0.000218959 0.000031223 0.000127422 32 1 -0.000144829 0.000139069 -0.000620637 33 6 -0.000643444 0.001603297 -0.000224237 34 6 -0.000965648 -0.000272372 -0.000827090 35 6 -0.000366547 -0.000669230 0.001309799 36 1 0.000456868 -0.001065090 0.001509210 37 6 0.002148762 0.000199055 0.000577084 38 1 -0.000345991 -0.000189351 0.000224036 39 6 -0.001727175 0.000158597 -0.000376413 40 1 0.000611427 -0.000258244 -0.000937643 41 6 0.000797525 -0.001361104 0.000927025 42 6 -0.001184452 0.001712636 -0.000477369 43 1 -0.000849515 0.000307239 0.001728485 44 6 -0.000120871 -0.000337078 -0.000096798 45 1 -0.001239039 0.001663102 -0.000783672 46 1 0.000501812 -0.000581988 -0.000044835 47 1 -0.002260464 0.000266872 0.002431846 48 6 0.003040190 -0.000002143 -0.000717926 49 1 -0.000189231 -0.000347397 -0.000544339 50 1 0.000000449 0.000480209 0.000034560 51 1 0.000195793 -0.000021913 0.000379204 52 6 0.000214754 0.001364308 -0.000492595 53 1 -0.000623321 0.000619332 -0.000141913 54 6 -0.000509491 -0.000598442 -0.000078520 55 1 0.000372701 0.000414734 -0.000910763 56 1 -0.000314218 -0.000553804 0.000103638 57 1 -0.000397611 -0.000471542 0.001063824 58 6 0.000388614 -0.002007523 -0.000079435 59 1 -0.000408265 0.000723005 -0.000232420 60 1 -0.000193255 0.000116509 -0.000036179 61 1 0.000101351 0.000285348 0.000866585 62 6 0.000261948 -0.000292924 -0.002461703 63 6 0.002564469 -0.000036687 0.000799982 64 6 0.000869207 -0.000085499 0.000784458 65 1 0.000667123 0.000666070 0.000364154 66 6 0.000018534 -0.000333543 -0.000146447 67 1 0.000056042 0.000432383 -0.000217922 68 6 0.000584525 0.001128406 -0.000659415 69 1 0.000168984 -0.000009233 -0.000666050 70 6 -0.001881262 -0.002392615 0.001005902 71 6 -0.002350072 0.001475804 -0.000106176 72 1 -0.000647956 0.001040533 0.000174391 73 6 -0.001089366 -0.001051753 0.001348382 74 1 -0.000827375 0.000495490 0.000617833 75 1 0.000956572 -0.000519603 -0.001153855 76 1 0.000012252 -0.000041858 0.000098421 77 6 -0.001196945 0.000470987 -0.001137686 78 1 0.000315604 0.001062816 0.000482161 79 1 0.000186769 0.000292770 0.000018854 80 1 -0.000148395 0.000225270 0.000420537 81 6 0.001973086 0.001281723 -0.000760816 82 1 -0.000936011 0.000209044 -0.001178220 83 6 -0.005678915 0.000064709 -0.000764173 84 6 0.000815169 0.000574950 -0.002917608 85 6 0.000520268 -0.000666503 -0.001100343 86 1 0.000280653 -0.000579653 0.000275905 87 6 -0.000711213 -0.000324500 0.000845233 88 1 -0.000061529 0.000276233 0.000027632 89 6 0.000586026 -0.001197081 0.001552756 90 1 -0.001948301 0.000816927 0.001373960 91 6 0.000265698 -0.001277105 0.003066619 92 6 0.001094746 -0.000702690 0.000341811 93 1 -0.000692944 -0.001003545 -0.001541382 94 6 -0.000514521 0.000385611 0.000226702 95 1 0.000615237 0.000591687 -0.000312310 96 1 0.000382362 -0.000033612 0.000090089 97 1 0.000105099 -0.000289393 0.000531719 98 6 0.000315099 0.000039101 -0.000726827 99 1 0.000102864 0.000342727 -0.000423527 100 1 -0.000346392 0.000095553 0.000108167 101 1 0.000335179 -0.000103837 0.000507604 102 6 -0.000210975 -0.000461099 -0.000409386 103 1 -0.000683023 -0.000139067 0.000417721 104 6 0.001437203 0.000921607 -0.000225953 105 1 -0.000161953 0.000283054 -0.000631645 106 1 0.000092361 -0.000401314 -0.000134364 107 1 -0.002124749 0.002908101 0.001931499 108 6 0.000560025 0.002101438 -0.001107088 109 1 0.001604558 -0.000536444 0.000076115 110 1 0.000076108 -0.000233450 -0.000413298 111 1 0.000642490 0.000446820 -0.000080374 112 6 -0.000814176 0.000254285 -0.000512146 113 1 0.000547577 0.000743090 0.000726911 114 1 0.000167949 0.000054887 -0.000124216 115 1 0.000130447 -0.000250765 -0.000174123 116 6 0.000490431 -0.000162600 0.002190108 117 1 -0.000232228 -0.000133830 -0.000135483 118 1 -0.000058191 0.000144150 -0.000181977 119 1 -0.000640503 0.000329968 0.000759067 ------------------------------------------------------------------- Cartesian Forces: Max 0.005678915 RMS 0.001141061 Leave Link 716 at Sat Oct 7 19:01:41 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015964407 RMS 0.001868332 Search for a local minimum. Step number 58 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18683D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 56 58 57 DE= 6.25D-03 DEPred=-1.76D-04 R=-3.55D+01 Trust test=-3.55D+01 RLast= 1.01D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 ITU= 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97925. Iteration 1 RMS(Cart)= 0.16961040 RMS(Int)= 0.00440865 Iteration 2 RMS(Cart)= 0.00979374 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ITry= 1 IFail=0 DXMaxC= 6.54D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77402 0.00145 -0.01587 0.00000 -0.01587 4.75815 R2 3.78294 -0.00038 -0.00267 0.00000 -0.00267 3.78027 R3 3.80132 -0.00214 -0.00219 0.00000 -0.00219 3.79912 R4 4.77305 -0.00216 -0.04940 0.00000 -0.04940 4.72365 R5 3.81368 -0.00393 -0.01621 0.00000 -0.01621 3.79747 R6 3.81030 -0.00016 -0.00477 0.00000 -0.00477 3.80553 R7 2.67639 0.00101 0.00253 0.00000 0.00253 2.67892 R8 2.68184 -0.00172 0.00060 0.00000 0.00060 2.68244 R9 2.64382 0.00400 0.00682 0.00000 0.00682 2.65063 R10 2.88159 0.00305 0.00337 0.00000 0.00337 2.88496 R11 2.05942 -0.00132 -0.00287 0.00000 -0.00287 2.05655 R12 2.63554 -0.00135 -0.00281 0.00000 -0.00281 2.63273 R13 2.05761 0.00012 0.00011 0.00000 0.00011 2.05772 R14 2.62929 0.00029 0.00109 0.00000 0.00110 2.63039 R15 2.05783 -0.00016 -0.00053 0.00000 -0.00053 2.05730 R16 2.65176 -0.00064 -0.00231 0.00000 -0.00231 2.64946 R17 2.88882 -0.00005 0.00109 0.00000 0.00109 2.88991 R18 2.07163 -0.00051 0.00031 0.00000 0.00031 2.07194 R19 2.90901 0.00322 0.00525 0.00000 0.00525 2.91426 R20 2.91777 -0.00159 -0.00393 0.00000 -0.00393 2.91385 R21 2.07750 -0.00164 -0.00246 0.00000 -0.00246 2.07504 R22 2.07592 0.00012 -0.00051 0.00000 -0.00051 2.07541 R23 2.07416 -0.00005 -0.00026 0.00000 -0.00026 2.07391 R24 2.06783 0.00183 0.00444 0.00000 0.00444 2.07228 R25 2.07600 -0.00009 -0.00007 0.00000 -0.00007 2.07593 R26 2.07632 0.00019 0.00020 0.00000 0.00020 2.07652 R27 2.06982 0.00114 -0.00110 0.00000 -0.00110 2.06872 R28 2.91086 -0.00062 -0.00197 0.00000 -0.00197 2.90888 R29 2.91183 -0.00003 0.00390 0.00000 0.00390 2.91573 R30 2.07799 0.00001 -0.00153 0.00000 -0.00153 2.07645 R31 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1.01435 D236 -1.06948 0.00004 -0.00381 0.00000 -0.00381 -1.07328 D237 -3.11948 0.00446 0.02561 0.00000 0.02561 -3.09388 D238 0.09502 0.00312 -0.00321 0.00000 -0.00321 0.09181 D239 0.08396 -0.00081 -0.03442 0.00000 -0.03442 0.04954 D240 -2.98472 -0.00215 -0.06325 0.00000 -0.06324 -3.04796 D241 3.10757 -0.00429 -0.00579 0.00000 -0.00580 3.10177 D242 -0.05544 -0.00350 -0.03282 0.00000 -0.03282 -0.08826 D243 -0.09419 0.00047 0.05262 0.00000 0.05262 -0.04157 D244 3.02599 0.00127 0.02559 0.00000 0.02560 3.05158 D245 -3.13963 -0.00046 -0.01527 0.00000 -0.01528 3.12828 D246 -0.01456 0.00030 -0.00598 0.00000 -0.00598 -0.02055 D247 -0.06644 0.00117 0.01214 0.00000 0.01214 -0.05430 D248 3.05864 0.00192 0.02143 0.00000 0.02143 3.08006 D249 -0.08337 0.00143 0.03405 0.00000 0.03405 -0.04932 D250 -2.13592 0.00153 0.03141 0.00000 0.03141 -2.10451 D251 1.95101 0.00191 0.04238 0.00000 0.04238 1.99339 D252 3.13023 -0.00008 0.00551 0.00000 0.00551 3.13574 D253 1.07768 0.00003 0.00287 0.00000 0.00287 1.08055 D254 -1.11857 0.00041 0.01383 0.00000 0.01383 -1.10474 D255 3.11692 -0.00013 0.01879 0.00000 0.01879 3.13571 D256 -0.04346 0.00035 0.02709 0.00000 0.02710 -0.01637 D257 -0.04132 0.00063 0.02814 0.00000 0.02814 -0.01318 D258 3.08149 0.00110 0.03644 0.00000 0.03644 3.11793 D259 -3.13845 0.00001 0.01491 0.00000 0.01491 -3.12354 D260 0.03254 -0.00074 -0.00779 0.00000 -0.00779 0.02476 D261 -0.01560 0.00049 0.02319 0.00000 0.02319 0.00759 D262 -3.12779 -0.00026 0.00049 0.00000 0.00049 -3.12730 D263 0.03555 0.00043 -0.03146 0.00000 -0.03147 0.00409 D264 -3.08439 -0.00078 -0.00557 0.00000 -0.00557 -3.08996 D265 -3.07624 -0.00038 -0.05453 0.00000 -0.05454 -3.13077 D266 0.08701 -0.00159 -0.02864 0.00000 -0.02864 0.05837 D267 0.78836 -0.00200 -0.15614 0.00000 -0.15614 0.63221 D268 -1.24300 -0.00537 -0.15392 0.00000 -0.15393 -1.39693 D269 2.86657 -0.00341 -0.16106 0.00000 -0.16105 2.70552 D270 -2.37524 -0.00098 -0.18297 0.00000 -0.18297 -2.55820 D271 1.87659 -0.00435 -0.18075 0.00000 -0.18075 1.69584 D272 -0.29702 -0.00239 -0.18788 0.00000 -0.18788 -0.48490 D273 -1.08579 0.00052 0.02670 0.00000 0.02670 -1.05909 D274 3.11231 0.00035 0.02540 0.00000 0.02540 3.13771 D275 1.02337 0.00042 0.02555 0.00000 0.02555 1.04892 D276 3.13082 -0.00015 0.01910 0.00000 0.01910 -3.13326 D277 1.04574 -0.00032 0.01780 0.00000 0.01780 1.06354 D278 -1.04320 -0.00025 0.01795 0.00000 0.01795 -1.02525 D279 1.10246 -0.00007 0.01803 0.00000 0.01803 1.12049 D280 -0.98263 -0.00024 0.01673 0.00000 0.01673 -0.96590 D281 -3.07157 -0.00017 0.01688 0.00000 0.01688 -3.05469 D282 -1.00079 -0.00077 0.02130 0.00000 0.02130 -0.97949 D283 -3.09288 -0.00102 0.01929 0.00000 0.01929 -3.07359 D284 1.09724 -0.00099 0.02046 0.00000 0.02046 1.11770 D285 1.04492 0.00071 0.03511 0.00000 0.03511 1.08003 D286 -1.04717 0.00046 0.03310 0.00000 0.03310 -1.01407 D287 -3.14024 0.00049 0.03427 0.00000 0.03427 -3.10597 D288 3.06978 0.00083 0.03672 0.00000 0.03672 3.10651 D289 0.97770 0.00058 0.03471 0.00000 0.03471 1.01241 D290 -1.11537 0.00061 0.03588 0.00000 0.03588 -1.07949 D291 -1.17067 0.00263 0.05738 0.00000 0.05738 -1.11330 D292 3.02528 0.00313 0.05024 0.00000 0.05024 3.07552 D293 0.91781 0.00279 0.05565 0.00000 0.05565 0.97346 D294 3.08748 -0.00130 0.04681 0.00000 0.04681 3.13429 D295 1.00025 -0.00080 0.03968 0.00000 0.03968 1.03992 D296 -1.10722 -0.00114 0.04508 0.00000 0.04508 -1.06214 D297 1.07052 -0.00211 0.03822 0.00000 0.03822 1.10875 D298 -1.01671 -0.00161 0.03109 0.00000 0.03109 -0.98562 D299 -3.12418 -0.00195 0.03649 0.00000 0.03650 -3.08768 D300 -0.91251 0.00054 -0.00225 0.00000 -0.00225 -0.91476 D301 -3.01794 0.00089 0.00620 0.00000 0.00620 -3.01173 D302 1.20026 0.00040 -0.00314 0.00000 -0.00314 1.19712 D303 1.16466 -0.00082 0.00294 0.00000 0.00294 1.16760 D304 -0.94077 -0.00047 0.01139 0.00000 0.01139 -0.92938 D305 -3.00576 -0.00096 0.00205 0.00000 0.00205 -3.00371 D306 -3.09631 -0.00047 0.00997 0.00000 0.00996 -3.08635 D307 1.08145 -0.00012 0.01842 0.00000 0.01842 1.09987 D308 -0.98354 -0.00061 0.00908 0.00000 0.00908 -0.97447 Item Value Threshold Converged? Maximum Force 0.015964 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.653709 0.001800 NO RMS Displacement 0.172750 0.001200 NO Predicted change in Energy=-1.512072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 19:01:42 2017, MaxMem= 2147483648 cpu: 7.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.21D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.887738 -0.412707 0.727467 2 33 0 -1.804307 0.003579 0.613014 3 32 0 0.034758 -0.606181 -0.966311 4 6 0 3.582538 -1.380701 0.288857 5 6 0 3.620108 -2.556476 -0.502217 6 6 0 4.867831 -3.108752 -0.827204 7 1 0 4.904275 -3.994151 -1.458943 8 6 0 6.054363 -2.556277 -0.349853 9 1 0 7.012771 -2.996846 -0.620146 10 6 0 6.000518 -1.460046 0.506231 11 1 0 6.919850 -1.054622 0.925368 12 6 0 4.779068 -0.864984 0.852141 13 6 0 2.373017 -3.266254 -1.023426 14 1 0 1.494434 -2.851927 -0.514923 15 6 0 2.377637 -4.773060 -0.695141 16 1 0 3.171715 -5.303754 -1.236943 17 1 0 1.416342 -5.214778 -0.990044 18 1 0 2.525267 -4.939312 0.379566 19 6 0 2.186338 -3.045156 -2.537972 20 1 0 2.102560 -1.979586 -2.783079 21 1 0 1.274166 -3.547782 -2.887386 22 1 0 3.043640 -3.455261 -3.089615 23 6 0 4.820879 0.272277 1.873695 24 1 0 3.796232 0.597615 2.080244 25 6 0 5.594292 1.499588 1.358884 26 1 0 6.643581 1.238690 1.163151 27 1 0 5.576058 2.298987 2.111894 28 1 0 5.151763 1.884599 0.434720 29 6 0 5.397081 -0.221689 3.217064 30 1 0 4.823724 -1.076499 3.598401 31 1 0 5.360304 0.586787 3.960325 32 1 0 6.443822 -0.533603 3.105740 33 6 0 2.370188 1.449603 0.143693 34 6 0 2.958492 1.735468 -1.116476 35 6 0 3.286227 3.064247 -1.421148 36 1 0 3.751151 3.281841 -2.381370 37 6 0 3.032619 4.101607 -0.525906 38 1 0 3.300570 5.125784 -0.780871 39 6 0 2.415026 3.817851 0.687999 40 1 0 2.188355 4.625078 1.382567 41 6 0 2.066865 2.506183 1.038548 42 6 0 3.264320 0.683997 -2.177223 43 1 0 2.915516 -0.281958 -1.813864 44 6 0 4.778195 0.555740 -2.428742 45 1 0 5.187999 1.499258 -2.815641 46 1 0 4.969107 -0.231971 -3.170030 47 1 0 5.305973 0.295512 -1.505923 48 6 0 2.514801 0.965041 -3.493920 49 1 0 1.430099 0.963755 -3.331499 50 1 0 2.756930 0.189770 -4.234040 51 1 0 2.803015 1.938002 -3.913699 52 6 0 1.370987 2.311652 2.385418 53 1 0 1.160712 1.244011 2.526017 54 6 0 0.016015 3.046929 2.423144 55 1 0 0.157381 4.132209 2.326039 56 1 0 -0.495805 2.851225 3.375348 57 1 0 -0.637678 2.715867 1.607458 58 6 0 2.277170 2.754671 3.551913 59 1 0 3.224955 2.201059 3.547316 60 1 0 1.775547 2.581176 4.513857 61 1 0 2.509016 3.825728 3.475378 62 6 0 -3.013386 1.506343 0.049049 63 6 0 -2.613392 2.552122 -0.819759 64 6 0 -3.578828 3.468503 -1.262990 65 1 0 -3.279053 4.251202 -1.957211 66 6 0 -4.899232 3.402700 -0.828436 67 1 0 -5.634687 4.118555 -1.192437 68 6 0 -5.261015 2.432157 0.101719 69 1 0 -6.279227 2.404447 0.486075 70 6 0 -4.336685 1.486233 0.567133 71 6 0 -1.184976 2.758261 -1.314567 72 1 0 -0.512951 2.098982 -0.753878 73 6 0 -0.694892 4.198619 -1.064010 74 1 0 -1.244599 4.919611 -1.684212 75 1 0 0.370390 4.268637 -1.312851 76 1 0 -0.823784 4.479840 -0.012564 77 6 0 -1.049628 2.408388 -2.808066 78 1 0 -1.252998 1.346581 -2.992175 79 1 0 -0.031913 2.628965 -3.153513 80 1 0 -1.757209 3.002861 -3.402348 81 6 0 -4.818768 0.533603 1.661827 82 1 0 -3.998272 -0.130774 1.946811 83 6 0 -2.984049 -1.543926 0.094532 84 6 0 -3.566790 -1.641288 -1.190779 85 6 0 -4.425230 -2.719434 -1.461259 86 1 0 -4.885386 -2.790606 -2.445463 87 6 0 -4.688018 -3.693178 -0.504479 88 1 0 -5.360924 -4.518973 -0.731033 89 6 0 -4.074186 -3.613579 0.745551 90 1 0 -4.271208 -4.387813 1.482925 91 6 0 -3.218360 -2.552173 1.066126 92 6 0 -3.282232 -0.675418 -2.335532 93 1 0 -2.611487 0.103094 -1.972491 94 6 0 -4.552800 0.035246 -2.836454 95 1 0 -5.286109 -0.690642 -3.213279 96 1 0 -4.298975 0.721549 -3.655686 97 1 0 -5.014577 0.615297 -2.030236 98 6 0 -2.552412 -1.395654 -3.487528 99 1 0 -1.628726 -1.869246 -3.126017 100 1 0 -2.291357 -0.675552 -4.275484 101 1 0 -3.185991 -2.175670 -3.930329 102 6 0 -2.511446 -2.533992 2.419392 103 1 0 -2.416075 -1.484242 2.733869 104 6 0 -1.080146 -3.094912 2.262450 105 1 0 -1.123108 -4.149192 1.954892 106 1 0 -0.531117 -3.028010 3.212050 107 1 0 -0.520840 -2.538587 1.498180 108 6 0 -3.258805 -3.269520 3.544289 109 1 0 -4.295773 -2.919660 3.629953 110 1 0 -2.748858 -3.092464 4.500146 111 1 0 -3.274969 -4.354766 3.374627 112 6 0 -5.984596 -0.355306 1.194002 113 1 0 -6.291169 -1.031335 2.003604 114 1 0 -5.692111 -0.960270 0.329581 115 1 0 -6.852640 0.258453 0.916762 116 6 0 -5.195802 1.325161 2.932479 117 1 0 -4.350436 1.934824 3.277625 118 1 0 -5.481643 0.631296 3.735213 119 1 0 -6.044479 1.995243 2.741283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757406 0.0416660 0.0367023 Leave Link 202 at Sat Oct 7 19:01:43 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10984.6762181727 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341589155 Hartrees. Nuclear repulsion after empirical dispersion term = 10984.3420592572 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 19:01:43 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.75D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.79D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8504610218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1514 1523 1532 1538 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 19:09:01 2017, MaxMem= 2147483648 cpu: 3504.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 19:09:02 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000034 -0.000231 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000681 -0.001706 0.010654 Ang= -1.24 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.08D-02 Max alpha theta= 3.677 degrees. Max beta theta= 3.613 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sat Oct 7 19:09:28 2017, MaxMem= 2147483648 cpu: 209.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22444677061 DIIS: error= 2.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22444677061 IErMin= 1 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 412.593 Goal= None Shift= 0.000 Gap= 414.348 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.06D-03 OVMax= 1.61D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -8421.22445793928 Delta-E= -0.000011168664 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22445793928 IErMin= 2 ErrMin= 6.89D-06 ErrMax= 6.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-01 0.964D+00 Coeff: 0.355D-01 0.964D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=6.51D-04 DE=-1.12D-05 OVMax= 6.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22607976694 Delta-E= -0.001621827665 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22607976694 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=6.51D-04 DE=-1.62D-03 OVMax= 3.10D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 E= -8421.22608341705 Delta-E= -0.000003650108 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22608341705 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 4.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D+00 0.632D+00 Coeff: 0.368D+00 0.632D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=1.80D-03 DE=-3.65D-06 OVMax= 8.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 1.00D+00 9.94D-01 E= -8421.22606034903 Delta-E= 0.000023068020 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22608341705 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 8.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01 0.647D+00 0.326D+00 Coeff: 0.267D-01 0.647D+00 0.326D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.72D-03 DE= 2.31D-05 OVMax= 8.52D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.03D+00 2.13D-01 E= -8421.22608814523 Delta-E= -0.000027796199 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22608814523 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-06 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.494D+00 0.270D+00 0.239D+00 Coeff: -0.355D-02 0.494D+00 0.270D+00 0.239D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=5.22D-04 DE=-2.78D-05 OVMax= 2.68D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 1.00D+00 1.03D+00 3.60D-01 3.62D-01 E= -8421.22609137705 Delta-E= -0.000003231820 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22609137705 IErMin= 5 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 9.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.262D+00 0.145D+00 0.163D+00 0.435D+00 Coeff: -0.546D-02 0.262D+00 0.145D+00 0.163D+00 0.435D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=5.66D-05 DE=-3.23D-06 OVMax= 2.81D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.03D+00 3.45D-01 4.17D-01 8.70D-01 E= -8421.22609145034 Delta-E= -0.000000073291 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22609145034 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.675D-01 0.367D-01 0.554D-01 0.315D+00 0.528D+00 Coeff: -0.276D-02 0.675D-01 0.367D-01 0.554D-01 0.315D+00 0.528D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.82D-05 DE=-7.33D-08 OVMax= 4.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.22D-08 CP: 1.00D+00 1.03D+00 3.48D-01 4.18D-01 9.12D-01 CP: 8.38D-01 E= -8421.22609146253 Delta-E= -0.000000012195 Rises=F Damp=F DIIS: error= 9.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22609146253 IErMin= 7 ErrMin= 9.47D-07 ErrMax= 9.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-09 BMatP= 5.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.133D-01 0.683D-02 0.169D-01 0.167D+00 0.364D+00 Coeff-Com: 0.432D+00 Coeff: -0.118D-02 0.133D-01 0.683D-02 0.169D-01 0.167D+00 0.364D+00 Coeff: 0.432D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=1.07D-05 DE=-1.22D-08 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.03D+00 3.47D-01 4.19D-01 9.30D-01 CP: 8.79D-01 8.70D-01 E= -8421.22609146555 Delta-E= -0.000000003012 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22609146555 IErMin= 8 ErrMin= 6.40D-07 ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 9.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-03-0.273D-02-0.159D-02 0.192D-02 0.665D-01 0.172D+00 Coeff-Com: 0.324D+00 0.441D+00 Coeff: -0.388D-03-0.273D-02-0.159D-02 0.192D-02 0.665D-01 0.172D+00 Coeff: 0.324D+00 0.441D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=4.29D-06 DE=-3.01D-09 OVMax= 7.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.03D+00 3.47D-01 4.20D-01 9.39D-01 CP: 8.88D-01 9.35D-01 7.82D-01 E= -8421.22609146587 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22609146587 IErMin= 9 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04-0.494D-02-0.252D-02-0.277D-02 0.859D-02 0.398D-01 Coeff-Com: 0.137D+00 0.326D+00 0.499D+00 Coeff: -0.156D-04-0.494D-02-0.252D-02-0.277D-02 0.859D-02 0.398D-01 Coeff: 0.137D+00 0.326D+00 0.499D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=3.22D-06 DE=-3.20D-10 OVMax= 3.43D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 1.00D+00 1.03D+00 3.48D-01 4.21D-01 9.43D-01 CP: 8.95D-01 9.50D-01 8.28D-01 8.21D-01 E= -8421.22609146579 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22609146587 IErMin=10 ErrMin= 7.31D-08 ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-04-0.304D-02-0.150D-02-0.247D-02-0.599D-02-0.208D-02 Coeff-Com: 0.370D-01 0.147D+00 0.349D+00 0.482D+00 Coeff: 0.614D-04-0.304D-02-0.150D-02-0.247D-02-0.599D-02-0.208D-02 Coeff: 0.370D-01 0.147D+00 0.349D+00 0.482D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=8.69D-07 DE= 8.00D-11 OVMax= 1.26D-06 SCF Done: E(UB97D) = -8421.22609147 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403787361499D+03 PE=-4.197586070570D+04 EE= 1.416650519348D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 19:23:04 2017, MaxMem= 2147483648 cpu: 6476.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 19:23:06 2017, MaxMem= 2147483648 cpu: 15.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 19:23:06 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 19:25:02 2017, MaxMem= 2147483648 cpu: 926.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.50653525D-01 9.05927925D-02-1.29920302D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000432873 -0.000558728 0.000333991 2 33 0.000244770 0.000336852 -0.000361587 3 32 -0.000219705 -0.000313062 -0.000070737 4 6 0.000130475 -0.000012572 0.000015614 5 6 0.000015511 0.000206685 0.000303145 6 6 0.000046146 -0.000251108 -0.000298905 7 1 0.000029803 -0.000013689 -0.000060485 8 6 0.000025581 0.000112784 0.000007775 9 1 -0.000010941 0.000010566 0.000004690 10 6 0.000089555 -0.000011076 0.000110706 11 1 0.000003088 -0.000024723 0.000010793 12 6 -0.000257482 -0.000076413 0.000218884 13 6 -0.000139944 0.000002964 -0.000024723 14 1 -0.000137195 -0.000023939 -0.000197365 15 6 0.000082847 0.000043148 0.000191022 16 1 -0.000089305 -0.000119918 0.000009098 17 1 0.000008744 0.000049101 0.000000881 18 1 -0.000023632 -0.000002516 -0.000009888 19 6 0.000045839 0.000007514 0.000109240 20 1 0.000045380 -0.000232982 0.000047782 21 1 -0.000077962 0.000096358 0.000066648 22 1 0.000000304 0.000001568 -0.000047026 23 6 0.000312704 0.000164195 0.000023561 24 1 -0.000175054 -0.000103045 -0.000051318 25 6 -0.000072088 0.000266942 -0.000019326 26 1 -0.000085960 -0.000117563 -0.000026717 27 1 -0.000058303 0.000049964 -0.000025388 28 1 0.000123437 -0.000061814 0.000062538 29 6 0.000021763 -0.000047165 -0.000142093 30 1 0.000006268 -0.000011135 -0.000036024 31 1 0.000019618 0.000001257 0.000013472 32 1 -0.000084568 0.000031874 -0.000078257 33 6 -0.000141507 -0.000072148 -0.000172447 34 6 -0.000221002 0.000020293 0.000218032 35 6 0.000091414 -0.000125657 0.000096655 36 1 0.000085604 -0.000088861 0.000125033 37 6 0.000058321 -0.000004002 -0.000097593 38 1 -0.000022171 -0.000021190 0.000002767 39 6 -0.000003809 -0.000374490 -0.000268622 40 1 -0.000117027 -0.000139051 -0.000423183 41 6 0.000076462 -0.000220022 0.000234113 42 6 0.000104322 0.000118754 -0.000068754 43 1 0.000219221 0.000317304 0.000142810 44 6 -0.000241712 -0.000025938 -0.000105303 45 1 -0.000088832 0.000145455 -0.000009497 46 1 -0.000003332 -0.000065052 0.000016745 47 1 -0.000036108 -0.000043658 -0.000099729 48 6 0.000198648 0.000018827 0.000140210 49 1 0.000119717 -0.000115046 0.000225754 50 1 -0.000040542 0.000023432 0.000026415 51 1 0.000097694 0.000033879 -0.000114521 52 6 -0.000316720 0.000064483 0.000003139 53 1 -0.000210835 0.000237963 -0.000299153 54 6 0.000117712 0.000062388 0.000111461 55 1 0.000010079 0.000204026 0.000077059 56 1 -0.000111280 -0.000069781 0.000034684 57 1 -0.000187773 0.000020762 -0.000033942 58 6 0.000144041 -0.000131403 0.000090606 59 1 0.000225261 0.000003450 -0.000083943 60 1 0.000025900 0.000060149 -0.000065825 61 1 -0.000044880 0.000202064 0.000390357 62 6 0.000350127 0.000285002 -0.000354201 63 6 -0.000030408 0.000160794 -0.000009322 64 6 0.000282081 -0.000106056 0.000128732 65 1 0.000188738 0.000171239 0.000051468 66 6 -0.000000131 0.000083748 -0.000065960 67 1 0.000018689 0.000018875 0.000025397 68 6 -0.000022755 -0.000065100 -0.000015110 69 1 0.000000190 -0.000023196 0.000040130 70 6 0.000005195 0.000073741 -0.000146969 71 6 -0.000080979 -0.000007418 0.000096656 72 1 -0.000018596 -0.000028983 -0.000131664 73 6 -0.000304797 -0.000149591 0.000033808 74 1 -0.000202260 0.000009071 0.000095620 75 1 -0.000042880 0.000011739 0.000007751 76 1 0.000058471 -0.000085631 0.000089248 77 6 -0.000034794 -0.000052204 -0.000175657 78 1 -0.000039624 -0.000086680 -0.000093959 79 1 -0.000009179 0.000209284 -0.000153017 80 1 -0.000075245 -0.000017187 -0.000014319 81 6 0.000011481 -0.000336835 0.000137844 82 1 -0.000054971 -0.000121434 0.000052667 83 6 -0.000439429 0.000085121 -0.000324784 84 6 0.000097655 -0.000018268 0.000000699 85 6 -0.000074547 -0.000064715 -0.000107665 86 1 -0.000043940 0.000003057 -0.000041979 87 6 -0.000042693 0.000048192 0.000040510 88 1 0.000007969 -0.000013438 -0.000012039 89 6 0.000117011 0.000074738 -0.000031134 90 1 0.000039787 -0.000029151 -0.000157363 91 6 0.000209476 -0.000202851 0.000048688 92 6 0.000006829 -0.000208781 0.000156598 93 1 -0.000066608 0.000123193 0.000003341 94 6 -0.000022845 0.000029727 0.000023251 95 1 0.000042855 -0.000012761 -0.000041955 96 1 -0.000018555 0.000026835 0.000056140 97 1 -0.000000576 -0.000020207 0.000129847 98 6 0.000201121 0.000007120 0.000028389 99 1 0.000003055 0.000104439 -0.000084534 100 1 -0.000029829 -0.000004036 0.000026353 101 1 0.000032389 0.000097064 0.000031620 102 6 -0.000195405 0.000249029 0.000153228 103 1 -0.000032451 -0.000034555 -0.000034644 104 6 0.000014540 -0.000105208 0.000011446 105 1 -0.000009170 0.000014401 -0.000015440 106 1 0.000068217 0.000005605 -0.000003774 107 1 0.000036036 0.000259876 0.000074496 108 6 -0.000107088 -0.000052114 0.000053277 109 1 0.000070285 -0.000023012 0.000005282 110 1 0.000009875 -0.000000578 -0.000018685 111 1 -0.000092710 -0.000029161 0.000107583 112 6 0.000101941 0.000139407 -0.000057775 113 1 -0.000005036 -0.000013433 0.000010591 114 1 0.000060109 0.000057696 0.000128452 115 1 0.000000254 -0.000001874 0.000011648 116 6 -0.000009677 0.000119082 0.000017117 117 1 0.000039781 0.000020599 0.000037669 118 1 0.000012035 -0.000017898 0.000032727 119 1 -0.000018448 0.000006433 -0.000029651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558728 RMS 0.000131594 Leave Link 716 at Sat Oct 7 19:25:02 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392873 RMS 0.000269691 Search for a local minimum. Step number 59 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26969D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 56 57 59 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 ITU= 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00034 0.00166 0.00217 0.00222 Eigenvalues --- 0.00229 0.00229 0.00230 0.00231 0.00234 Eigenvalues --- 0.00237 0.00238 0.00239 0.00250 0.00252 Eigenvalues --- 0.00267 0.00289 0.00381 0.00465 0.00615 Eigenvalues --- 0.00684 0.00763 0.00827 0.00959 0.01116 Eigenvalues --- 0.01167 0.01209 0.01243 0.01262 0.01324 Eigenvalues --- 0.01391 0.01412 0.01465 0.01615 0.01785 Eigenvalues --- 0.01916 0.01937 0.02024 0.02096 0.02111 Eigenvalues --- 0.02114 0.02120 0.02125 0.02134 0.02137 Eigenvalues --- 0.02144 0.02148 0.02162 0.02164 0.02174 Eigenvalues --- 0.02183 0.02196 0.02203 0.02210 0.02354 Eigenvalues --- 0.02473 0.02547 0.02812 0.03078 0.03215 Eigenvalues --- 0.03533 0.03672 0.03711 0.03758 0.03780 Eigenvalues --- 0.03885 0.03975 0.04101 0.04199 0.04569 Eigenvalues --- 0.04712 0.04772 0.04844 0.04903 0.04920 Eigenvalues --- 0.04946 0.04986 0.05051 0.05266 0.05297 Eigenvalues --- 0.05330 0.05359 0.05379 0.05393 0.05398 Eigenvalues --- 0.05421 0.05437 0.05442 0.05450 0.05458 Eigenvalues --- 0.05461 0.05463 0.05469 0.05476 0.05477 Eigenvalues --- 0.05482 0.05505 0.05518 0.05535 0.05537 Eigenvalues --- 0.05548 0.05553 0.05557 0.05570 0.05572 Eigenvalues --- 0.05577 0.05580 0.05587 0.05592 0.05595 Eigenvalues --- 0.05601 0.05612 0.05646 0.05695 0.05724 Eigenvalues --- 0.05738 0.05926 0.06014 0.06939 0.07452 Eigenvalues --- 0.08066 0.08443 0.08777 0.09755 0.11318 Eigenvalues --- 0.12047 0.12982 0.13475 0.13996 0.14605 Eigenvalues --- 0.14824 0.15189 0.15309 0.15575 0.15651 Eigenvalues --- 0.15775 0.15875 0.15892 0.15947 0.15954 Eigenvalues --- 0.15966 0.15978 0.15989 0.15992 0.15994 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16012 0.16015 0.16015 0.16021 0.16023 Eigenvalues --- 0.16027 0.16030 0.16038 0.16053 0.16060 Eigenvalues --- 0.16075 0.16091 0.16110 0.16130 0.16150 Eigenvalues --- 0.16202 0.16224 0.16282 0.16389 0.16438 Eigenvalues --- 0.16587 0.16860 0.17207 0.17276 0.17570 Eigenvalues --- 0.17753 0.17968 0.18032 0.18346 0.18357 Eigenvalues --- 0.18676 0.18823 0.19131 0.19500 0.19699 Eigenvalues --- 0.20765 0.21425 0.21914 0.22106 0.22164 Eigenvalues --- 0.22208 0.23186 0.23518 0.23606 0.23774 Eigenvalues --- 0.23903 0.24440 0.24769 0.24813 0.25013 Eigenvalues --- 0.25111 0.25742 0.25987 0.26388 0.27082 Eigenvalues --- 0.28093 0.28141 0.28163 0.28243 0.28278 Eigenvalues --- 0.28309 0.28331 0.28388 0.28398 0.28447 Eigenvalues --- 0.28469 0.28504 0.28587 0.28690 0.28722 Eigenvalues --- 0.28886 0.29135 0.29468 0.29817 0.29918 Eigenvalues --- 0.30145 0.30852 0.31173 0.31475 0.31873 Eigenvalues --- 0.32693 0.33389 0.33581 0.33702 0.33761 Eigenvalues --- 0.33773 0.33785 0.33789 0.33790 0.33794 Eigenvalues --- 0.33799 0.33808 0.33818 0.33820 0.33823 Eigenvalues --- 0.33827 0.33842 0.33844 0.33852 0.33865 Eigenvalues --- 0.33868 0.33878 0.33881 0.33885 0.33896 Eigenvalues --- 0.33900 0.33903 0.33907 0.33918 0.33921 Eigenvalues --- 0.33931 0.33937 0.33943 0.33961 0.33973 Eigenvalues --- 0.34009 0.34021 0.34031 0.34041 0.34053 Eigenvalues --- 0.34081 0.34091 0.34119 0.34161 0.34187 Eigenvalues --- 0.34218 0.34235 0.34341 0.34365 0.34428 Eigenvalues --- 0.34454 0.34554 0.34622 0.34676 0.34868 Eigenvalues --- 0.34911 0.34916 0.34919 0.34921 0.34932 Eigenvalues --- 0.34984 0.34992 0.35040 0.35051 0.35100 Eigenvalues --- 0.35170 0.35263 0.35665 0.35839 0.36800 Eigenvalues --- 0.37888 0.38241 0.38839 0.39776 0.40531 Eigenvalues --- 0.41603 0.42422 0.42892 0.43264 0.43705 Eigenvalues --- 0.44275 0.45024 0.45172 0.45311 0.45466 Eigenvalues --- 0.45558 0.45691 0.45862 0.46531 0.46642 Eigenvalues --- 0.46706 0.47048 0.50235 0.52844 0.61809 Eigenvalues --- 0.70219 0.76226 0.77300 0.96931 1.12352 Eigenvalues --- 2.62754 RFO step: Lambda=-3.29318739D-04 EMin= 1.07005434D-05 Quartic linear search produced a step of -0.00388. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.09987546 RMS(Int)= 0.00102303 Iteration 2 RMS(Cart)= 0.00272566 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 ITry= 1 IFail=0 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75815 0.00050 0.00000 -0.01702 -0.01702 4.74113 R2 3.78027 0.00012 0.00000 0.00067 0.00067 3.78094 R3 3.79912 -0.00010 0.00000 -0.00276 -0.00276 3.79637 R4 4.72365 -0.00027 0.00000 -0.00725 -0.00725 4.71639 R5 3.79747 0.00006 0.00000 0.00240 0.00240 3.79987 R6 3.80553 0.00012 0.00000 -0.00274 -0.00274 3.80279 R7 2.67892 -0.00008 0.00000 0.00027 0.00027 2.67919 R8 2.68244 0.00018 0.00000 0.00083 0.00083 2.68326 R9 2.65063 -0.00009 0.00000 -0.00054 -0.00053 2.65010 R10 2.88496 -0.00033 0.00000 0.00007 0.00007 2.88503 R11 2.05655 0.00003 0.00000 -0.00022 -0.00022 2.05634 R12 2.63273 -0.00017 0.00000 0.00007 0.00007 2.63280 R13 2.05772 0.00001 0.00000 0.00000 0.00000 2.05773 R14 2.63039 -0.00001 0.00000 -0.00057 -0.00057 2.62982 R15 2.05730 0.00001 0.00000 -0.00014 -0.00014 2.05716 R16 2.64946 -0.00006 0.00000 0.00093 0.00093 2.65038 R17 2.88991 -0.00035 0.00000 0.00214 0.00214 2.89205 R18 2.07194 -0.00021 0.00000 0.00021 0.00021 2.07216 R19 2.91426 0.00001 0.00000 0.00050 0.00050 2.91476 R20 2.91385 -0.00015 0.00000 0.00025 0.00025 2.91410 R21 2.07504 0.00002 0.00000 -0.00014 -0.00014 2.07490 R22 2.07541 0.00004 0.00000 0.00010 0.00010 2.07551 R23 2.07391 -0.00001 0.00000 0.00001 0.00001 2.07392 R24 2.07228 0.00022 0.00000 -0.00006 -0.00006 2.07221 R25 2.07593 -0.00002 0.00000 0.00011 0.00011 2.07604 R26 2.07652 0.00003 0.00000 0.00007 0.00007 2.07659 R27 2.06872 -0.00017 0.00000 0.00005 0.00005 2.06877 R28 2.90888 -0.00010 0.00000 0.00087 0.00087 2.90975 R29 2.91573 -0.00018 0.00000 -0.00057 -0.00057 2.91516 R30 2.07645 0.00009 0.00000 0.00024 0.00024 2.07670 R31 2.07560 -0.00006 0.00000 0.00003 0.00003 2.07563 R32 2.06849 0.00003 0.00000 -0.00048 -0.00048 2.06801 R33 2.07428 -0.00001 0.00000 -0.00009 -0.00009 2.07418 R34 2.07648 0.00001 0.00000 0.00002 0.00002 2.07651 R35 2.07470 0.00010 0.00000 -0.00041 -0.00041 2.07429 R36 2.68304 -0.00076 0.00000 -0.00014 -0.00014 2.68290 R37 2.67857 -0.00035 0.00000 -0.00358 -0.00359 2.67498 R38 2.64959 0.00016 0.00000 0.00039 0.00040 2.64999 R39 2.88101 0.00006 0.00000 -0.00004 -0.00004 2.88097 R40 2.05757 -0.00011 0.00000 -0.00024 -0.00024 2.05734 R41 2.63337 0.00006 0.00000 0.00013 0.00014 2.63351 R42 2.05776 0.00002 0.00000 0.00008 0.00008 2.05784 R43 2.62903 0.00014 0.00000 -0.00119 -0.00119 2.62784 R44 2.05748 -0.00023 0.00000 -0.00001 -0.00001 2.05747 R45 2.64870 0.00069 0.00000 0.00113 0.00112 2.64982 R46 2.88834 0.00023 0.00000 -0.00131 -0.00131 2.88703 R47 2.05864 0.00038 0.00000 -0.00100 -0.00100 2.05764 R48 2.91013 0.00040 0.00000 0.00093 0.00093 2.91107 R49 2.91193 -0.00002 0.00000 -0.00107 -0.00107 2.91086 R50 2.07686 -0.00012 0.00000 -0.00006 -0.00006 2.07679 R51 2.07564 -0.00005 0.00000 -0.00009 -0.00009 2.07555 R52 2.06825 -0.00007 0.00000 0.00081 0.00081 2.06906 R53 2.07264 0.00014 0.00000 -0.00017 -0.00017 2.07248 R54 2.07651 0.00001 0.00000 -0.00023 -0.00023 2.07627 R55 2.07520 0.00000 0.00000 0.00019 0.00019 2.07539 R56 2.07340 0.00021 0.00000 -0.00051 -0.00051 2.07290 R57 2.91411 -0.00022 0.00000 0.00039 0.00039 2.91450 R58 2.91419 0.00000 0.00000 0.00011 0.00011 2.91430 R59 2.07633 -0.00021 0.00000 0.00036 0.00036 2.07669 R60 2.07608 -0.00003 0.00000 0.00022 0.00022 2.07630 R61 2.07204 -0.00008 0.00000 0.00054 0.00054 2.07258 R62 2.07423 -0.00020 0.00000 0.00016 0.00016 2.07439 R63 2.07618 -0.00003 0.00000 -0.00048 -0.00048 2.07570 R64 2.07592 -0.00022 0.00000 -0.00077 -0.00077 2.07516 R65 2.67813 0.00008 0.00000 -0.00066 -0.00066 2.67747 R66 2.68576 0.00015 0.00000 0.00061 0.00061 2.68637 R67 2.65119 0.00034 0.00000 0.00000 0.00000 2.65119 R68 2.88312 0.00084 0.00000 -0.00021 -0.00021 2.88291 R69 2.05661 -0.00018 0.00000 0.00016 0.00016 2.05678 R70 2.62980 0.00003 0.00000 -0.00018 -0.00018 2.62962 R71 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R72 2.63075 -0.00006 0.00000 0.00006 0.00006 2.63081 R73 2.05733 0.00001 0.00000 0.00006 0.00006 2.05740 R74 2.64951 -0.00004 0.00000 0.00046 0.00046 2.64997 R75 2.88965 0.00012 0.00000 0.00067 0.00067 2.89032 R76 2.07064 -0.00006 0.00000 0.00001 0.00001 2.07065 R77 2.91385 0.00033 0.00000 0.00064 0.00063 2.91449 R78 2.90998 0.00045 0.00000 -0.00229 -0.00229 2.90768 R79 2.07583 -0.00018 0.00000 0.00016 0.00016 2.07599 R80 2.07151 0.00004 0.00000 0.00046 0.00046 2.07197 R81 2.07116 0.00011 0.00000 0.00032 0.00032 2.07148 R82 2.07241 -0.00007 0.00000 0.00033 0.00033 2.07274 R83 2.07331 -0.00002 0.00000 0.00020 0.00020 2.07350 R84 2.07633 -0.00004 0.00000 -0.00001 -0.00001 2.07631 R85 2.06649 0.00000 0.00000 0.00042 0.00042 2.06690 R86 2.90807 0.00019 0.00000 0.00054 0.00054 2.90862 R87 2.91733 0.00001 0.00000 0.00063 0.00063 2.91797 R88 2.67320 -0.00012 0.00000 0.00056 0.00056 2.67377 R89 2.68278 0.00030 0.00000 -0.00426 -0.00426 2.67853 R90 2.65402 -0.00016 0.00000 -0.00011 -0.00011 2.65391 R91 2.88103 -0.00031 0.00000 0.00101 0.00101 2.88205 R92 2.05752 0.00002 0.00000 0.00001 0.00001 2.05753 R93 2.62710 -0.00005 0.00000 0.00082 0.00081 2.62792 R94 2.05804 -0.00001 0.00000 -0.00006 -0.00006 2.05798 R95 2.63595 0.00000 0.00000 -0.00098 -0.00098 2.63496 R96 2.05449 -0.00013 0.00000 0.00044 0.00044 2.05493 R97 2.64682 0.00024 0.00000 0.00050 0.00050 2.64732 R98 2.88540 0.00037 0.00000 -0.00204 -0.00204 2.88336 R99 2.05952 -0.00006 0.00000 0.00003 0.00003 2.05956 R100 2.90938 -0.00004 0.00000 0.00035 0.00035 2.90973 R101 2.91439 -0.00004 0.00000 0.00021 0.00021 2.91460 R102 2.07582 0.00003 0.00000 0.00011 0.00011 2.07593 R103 2.07576 -0.00005 0.00000 0.00001 0.00001 2.07577 R104 2.06982 0.00011 0.00000 0.00013 0.00013 2.06995 R105 2.07713 0.00000 0.00000 -0.00002 -0.00002 2.07711 R106 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R107 2.07519 0.00008 0.00000 0.00019 0.00019 2.07538 R108 2.07867 0.00002 0.00000 -0.00029 -0.00029 2.07838 R109 2.92015 -0.00010 0.00000 -0.00062 -0.00062 2.91953 R110 2.90609 0.00000 0.00000 -0.00004 -0.00004 2.90605 R111 2.07693 0.00002 0.00000 0.00003 0.00003 2.07696 R112 2.07668 -0.00004 0.00000 0.00018 0.00018 2.07685 R113 2.07563 -0.00023 0.00000 0.00090 0.00090 2.07653 R114 2.07444 0.00008 0.00000 0.00019 0.00019 2.07463 R115 2.07445 -0.00002 0.00000 -0.00011 -0.00011 2.07434 R116 2.07595 -0.00004 0.00000 0.00012 0.00012 2.07607 R117 2.07565 -0.00001 0.00000 0.00010 0.00010 2.07575 R118 2.06902 -0.00010 0.00000 -0.00021 -0.00021 2.06880 R119 2.07617 0.00000 0.00000 -0.00003 -0.00003 2.07614 R120 2.07479 -0.00003 0.00000 -0.00014 -0.00014 2.07465 R121 2.07658 0.00001 0.00000 -0.00007 -0.00007 2.07651 R122 2.07510 -0.00001 0.00000 -0.00019 -0.00019 2.07491 A1 2.02507 -0.00113 0.00000 -0.00419 -0.00417 2.02090 A2 1.62327 0.00024 0.00000 0.00887 0.00887 1.63213 A3 1.75307 -0.00005 0.00000 -0.00593 -0.00592 1.74715 A4 2.03507 -0.00086 0.00000 -0.00599 -0.00601 2.02906 A5 1.65177 0.00124 0.00000 -0.00692 -0.00694 1.64483 A6 1.72129 -0.00056 0.00000 -0.00082 -0.00085 1.72044 A7 1.66863 0.00163 0.00000 0.01721 0.01721 1.68584 A8 2.14855 -0.00027 0.00000 -0.00051 -0.00051 2.14804 A9 2.03906 0.00054 0.00000 0.00128 0.00127 2.04033 A10 2.09489 -0.00027 0.00000 -0.00054 -0.00055 2.09434 A11 2.07080 0.00022 0.00000 0.00058 0.00057 2.07137 A12 2.15852 0.00007 0.00000 -0.00306 -0.00307 2.15545 A13 2.05386 -0.00029 0.00000 0.00250 0.00250 2.05635 A14 2.07672 -0.00003 0.00000 0.00104 0.00104 2.07777 A15 2.12008 0.00000 0.00000 -0.00038 -0.00039 2.11969 A16 2.08634 0.00003 0.00000 -0.00065 -0.00065 2.08569 A17 2.09915 0.00003 0.00000 -0.00024 -0.00024 2.09891 A18 2.08299 -0.00008 0.00000 -0.00024 -0.00024 2.08275 A19 2.10059 0.00005 0.00000 0.00044 0.00044 2.10104 A20 2.09140 -0.00002 0.00000 -0.00050 -0.00050 2.09090 A21 2.11730 0.00008 0.00000 0.00092 0.00092 2.11822 A22 2.07446 -0.00006 0.00000 -0.00042 -0.00042 2.07404 A23 2.07403 0.00004 0.00000 -0.00124 -0.00124 2.07279 A24 2.16314 0.00037 0.00000 0.00428 0.00428 2.16742 A25 2.04499 -0.00041 0.00000 -0.00303 -0.00303 2.04196 A26 1.89711 0.00009 0.00000 -0.00197 -0.00197 1.89513 A27 1.95966 -0.00025 0.00000 0.00200 0.00200 1.96167 A28 1.94719 0.00001 0.00000 0.00158 0.00158 1.94877 A29 1.84720 0.00003 0.00000 -0.00028 -0.00029 1.84692 A30 1.88005 -0.00015 0.00000 -0.00016 -0.00016 1.87989 A31 1.92789 0.00027 0.00000 -0.00138 -0.00139 1.92651 A32 1.94911 -0.00018 0.00000 0.00051 0.00051 1.94962 A33 1.91049 0.00010 0.00000 -0.00029 -0.00029 1.91020 A34 1.93572 0.00002 0.00000 0.00029 0.00029 1.93600 A35 1.88189 0.00006 0.00000 -0.00067 -0.00067 1.88123 A36 1.88882 0.00003 0.00000 0.00002 0.00002 1.88885 A37 1.89628 -0.00002 0.00000 0.00011 0.00011 1.89639 A38 1.94779 -0.00011 0.00000 0.00158 0.00158 1.94937 A39 1.92553 -0.00013 0.00000 -0.00101 -0.00101 1.92452 A40 1.92318 0.00009 0.00000 -0.00034 -0.00034 1.92283 A41 1.88606 0.00013 0.00000 -0.00048 -0.00048 1.88558 A42 1.88604 0.00003 0.00000 0.00017 0.00017 1.88621 A43 1.89377 0.00000 0.00000 0.00007 0.00007 1.89384 A44 1.89806 0.00013 0.00000 0.00356 0.00356 1.90162 A45 1.96412 0.00004 0.00000 -0.00225 -0.00225 1.96187 A46 1.93235 -0.00022 0.00000 0.00135 0.00134 1.93369 A47 1.87175 -0.00008 0.00000 0.00059 0.00059 1.87233 A48 1.85502 0.00008 0.00000 -0.00077 -0.00078 1.85424 A49 1.93778 0.00006 0.00000 -0.00226 -0.00226 1.93552 A50 1.92843 0.00019 0.00000 -0.00043 -0.00043 1.92800 A51 1.92055 -0.00005 0.00000 0.00066 0.00066 1.92121 A52 1.93872 -0.00005 0.00000 0.00065 0.00065 1.93937 A53 1.88682 -0.00008 0.00000 -0.00050 -0.00050 1.88632 A54 1.89566 -0.00001 0.00000 0.00082 0.00082 1.89648 A55 1.89243 -0.00001 0.00000 -0.00124 -0.00124 1.89119 A56 1.93556 -0.00004 0.00000 0.00016 0.00016 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D289 1.01241 0.00004 0.00000 0.00295 0.00295 1.01536 D290 -1.07949 0.00003 0.00000 0.00374 0.00375 -1.07575 D291 -1.11330 -0.00011 0.00000 0.00680 0.00681 -1.10649 D292 3.07552 -0.00008 0.00000 0.00468 0.00469 3.08022 D293 0.97346 -0.00014 0.00000 0.00525 0.00526 0.97873 D294 3.13429 -0.00004 0.00000 0.01184 0.01184 -3.13706 D295 1.03992 0.00000 0.00000 0.00972 0.00972 1.04964 D296 -1.06214 -0.00007 0.00000 0.01029 0.01029 -1.05185 D297 1.10875 0.00008 0.00000 0.00817 0.00817 1.11691 D298 -0.98562 0.00012 0.00000 0.00605 0.00605 -0.97957 D299 -3.08768 0.00005 0.00000 0.00662 0.00662 -3.08106 D300 -0.91476 0.00002 0.00000 0.00652 0.00653 -0.90823 D301 -3.01173 0.00004 0.00000 0.00756 0.00756 -3.00417 D302 1.19712 0.00008 0.00000 0.00613 0.00613 1.20325 D303 1.16760 -0.00001 0.00000 0.00516 0.00515 1.17275 D304 -0.92938 0.00001 0.00000 0.00619 0.00619 -0.92319 D305 -3.00371 0.00005 0.00000 0.00476 0.00476 -2.99895 D306 -3.08635 -0.00001 0.00000 0.00692 0.00692 -3.07943 D307 1.09987 0.00001 0.00000 0.00795 0.00795 1.10782 D308 -0.97447 0.00005 0.00000 0.00652 0.00652 -0.96795 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.511454 0.001800 NO RMS Displacement 0.100501 0.001200 NO Predicted change in Energy=-1.178038D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 19:25:03 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.39D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.884285 -0.391208 0.734023 2 33 0 -1.827344 0.030192 0.647892 3 32 0 0.013571 -0.565061 -0.928739 4 6 0 3.540705 -1.422605 0.291696 5 6 0 3.527045 -2.619699 -0.467804 6 6 0 4.750641 -3.209090 -0.817201 7 1 0 4.748045 -4.108388 -1.429869 8 6 0 5.963654 -2.674877 -0.387932 9 1 0 6.902765 -3.144699 -0.676107 10 6 0 5.960946 -1.559686 0.444540 11 1 0 6.901678 -1.168664 0.828176 12 6 0 4.764954 -0.925923 0.811984 13 6 0 2.246167 -3.306253 -0.935541 14 1 0 1.395761 -2.853522 -0.411859 15 6 0 2.215523 -4.804543 -0.570500 16 1 0 2.975647 -5.372674 -1.122786 17 1 0 1.232666 -5.223044 -0.825722 18 1 0 2.391006 -4.950078 0.503031 19 6 0 2.019426 -3.117529 -2.449135 20 1 0 1.955994 -2.056912 -2.720298 21 1 0 1.083840 -3.603943 -2.757335 22 1 0 2.848200 -3.565105 -3.015130 23 6 0 4.869387 0.230477 1.808970 24 1 0 3.862262 0.589942 2.043380 25 6 0 5.660648 1.423899 1.242797 26 1 0 6.688758 1.122173 0.998618 27 1 0 5.709738 2.230675 1.986525 28 1 0 5.187024 1.817449 0.338146 29 6 0 5.477413 -0.249761 3.142910 30 1 0 4.893935 -1.078943 3.563340 31 1 0 5.488949 0.575908 3.867885 32 1 0 6.510531 -0.593615 3.003969 33 6 0 2.432049 1.438873 0.112219 34 6 0 2.966853 1.681115 -1.180427 35 6 0 3.311960 2.994590 -1.529951 36 1 0 3.736691 3.180542 -2.514979 37 6 0 3.118999 4.057762 -0.649877 38 1 0 3.390673 5.070435 -0.944027 39 6 0 2.566486 3.814414 0.602825 40 1 0 2.396529 4.641065 1.290702 41 6 0 2.216538 2.517086 1.003713 42 6 0 3.202614 0.599800 -2.228955 43 1 0 2.821693 -0.342634 -1.838662 44 6 0 4.705431 0.402965 -2.504356 45 1 0 5.145588 1.320633 -2.919002 46 1 0 4.850874 -0.407582 -3.231129 47 1 0 5.239165 0.140752 -1.585021 48 6 0 2.440130 0.885151 -3.536590 49 1 0 1.358982 0.923841 -3.356613 50 1 0 2.643907 0.090389 -4.267347 51 1 0 2.754022 1.840740 -3.977582 52 6 0 1.619394 2.364964 2.401678 53 1 0 1.447176 1.300062 2.600624 54 6 0 0.253241 3.075164 2.490499 55 1 0 0.365526 4.151979 2.302017 56 1 0 -0.185238 2.941874 3.489087 57 1 0 -0.449691 2.675113 1.749733 58 6 0 2.585384 2.872705 3.491348 59 1 0 3.547809 2.347667 3.435987 60 1 0 2.153715 2.710050 4.488201 61 1 0 2.777457 3.947788 3.376511 62 6 0 -3.033837 1.534960 0.079220 63 6 0 -2.622829 2.591446 -0.770719 64 6 0 -3.583412 3.507521 -1.224988 65 1 0 -3.273649 4.297443 -1.906665 66 6 0 -4.911434 3.431807 -0.816342 67 1 0 -5.643732 4.146571 -1.188758 68 6 0 -5.285736 2.451649 0.098705 69 1 0 -6.311136 2.415848 0.462849 70 6 0 -4.366427 1.505054 0.573341 71 6 0 -1.186367 2.807635 -1.236770 72 1 0 -0.522997 2.134477 -0.682293 73 6 0 -0.704715 4.243468 -0.945183 74 1 0 -1.257604 4.975803 -1.549207 75 1 0 0.361379 4.328374 -1.186883 76 1 0 -0.843065 4.496513 0.112380 77 6 0 -1.023593 2.490360 -2.733560 78 1 0 -1.215273 1.430280 -2.939869 79 1 0 -0.001800 2.726174 -3.056496 80 1 0 -1.726404 3.089737 -3.328563 81 6 0 -4.867608 0.539450 1.648410 82 1 0 -4.049081 -0.121758 1.946949 83 6 0 -2.996173 -1.514224 0.101847 84 6 0 -3.549715 -1.615189 -1.196355 85 6 0 -4.390885 -2.702030 -1.485354 86 1 0 -4.829202 -2.777315 -2.479179 87 6 0 -4.661350 -3.681581 -0.536042 88 1 0 -5.317215 -4.516143 -0.779648 89 6 0 -4.074814 -3.597589 0.726166 90 1 0 -4.272963 -4.376992 1.458118 91 6 0 -3.241884 -2.523697 1.066036 92 6 0 -3.248043 -0.648927 -2.337101 93 1 0 -2.576802 0.126248 -1.967837 94 6 0 -4.511591 0.067133 -2.848546 95 1 0 -5.243009 -0.656285 -3.233869 96 1 0 -4.248064 0.754259 -3.664023 97 1 0 -4.979567 0.646408 -2.045259 98 6 0 -2.511587 -1.370598 -3.484116 99 1 0 -1.594339 -1.851553 -3.116021 100 1 0 -2.238735 -0.649743 -4.267362 101 1 0 -3.146261 -2.144954 -3.935454 102 6 0 -2.557023 -2.504689 2.429377 103 1 0 -2.481207 -1.455590 2.750745 104 6 0 -1.114580 -3.038291 2.282765 105 1 0 -1.134219 -4.087802 1.957012 106 1 0 -0.577257 -2.976975 3.239519 107 1 0 -0.559202 -2.457357 1.533399 108 6 0 -3.313186 -3.256973 3.537148 109 1 0 -4.357243 -2.923682 3.601391 110 1 0 -2.826013 -3.073598 4.503565 111 1 0 -3.308864 -4.342166 3.366042 112 6 0 -6.016485 -0.351833 1.143682 113 1 0 -6.347252 -1.029493 1.942393 114 1 0 -5.696896 -0.954927 0.287733 115 1 0 -6.876371 0.261183 0.840639 116 6 0 -5.280968 1.315177 2.917935 117 1 0 -4.448258 1.926068 3.290357 118 1 0 -5.581828 0.610812 3.705849 119 1 0 -6.128946 1.982108 2.713642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755800 0.0416599 0.0365212 Leave Link 202 at Sat Oct 7 19:25:04 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10977.4748058627 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3338392469 Hartrees. Nuclear repulsion after empirical dispersion term = 10977.1409666157 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 19:25:04 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.95D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8570593534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1580 1584 1592 1600 1601 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 19:32:30 2017, MaxMem= 2147483648 cpu: 3567.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 19:32:32 2017, MaxMem= 2147483648 cpu: 6.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.002844 -0.003843 0.006526 Ang= 0.93 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26114750112 Leave Link 401 at Sat Oct 7 19:33:27 2017, MaxMem= 2147483648 cpu: 397.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20101435344 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20101435344 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 6.05D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 Gap= 0.434 Goal= None Shift= 0.000 GapD= 0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.18D-04 MaxDP=7.06D-03 OVMax= 2.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -8421.22471328845 Delta-E= -0.023698935009 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22471328845 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-04 BMatP= 6.05D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.115D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D-01 0.989D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.032 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=9.32D-03 DE=-2.37D-02 OVMax= 1.54D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 9.69D-01 E= -8421.22337075605 Delta-E= 0.001342532407 Rises=F Damp=F DIIS: error= 5.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22471328845 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-03 BMatP= 7.59D-04 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: -0.187D-02 0.730D+00 0.272D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.551D-03 0.788D+00 0.213D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=6.50D-03 DE= 1.34D-03 OVMax= 9.79D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 9.86D-01 4.75D-01 E= -8421.22488852621 Delta-E= -0.001517770164 Rises=F Damp=F DIIS: error= 8.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22488852621 IErMin= 4 ErrMin= 8.80D-05 ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 7.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.406D+00 0.585D-01 0.537D+00 Coeff: -0.159D-02 0.406D+00 0.585D-01 0.537D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=8.65D-04 DE=-1.52D-03 OVMax= 2.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22598902861 Delta-E= -0.001100502403 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22598902861 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 5.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=8.65D-04 DE=-1.10D-03 OVMax= 2.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -8421.22597182401 Delta-E= 0.000017204602 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22598902861 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 5.90D-05 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: 0.605D+00 0.395D+00 Coeff-En: 0.698D+00 0.302D+00 Coeff: 0.653D+00 0.347D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=6.08D-04 DE= 1.72D-05 OVMax= 3.43D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 9.86D-01 E= -8421.22599828226 Delta-E= -0.000026458245 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22599828226 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 5.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-01 0.275D+00 0.635D+00 Coeff: 0.910D-01 0.275D+00 0.635D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=8.91D-04 DE=-2.65D-05 OVMax= 4.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 1.01D+00 5.43D-01 E= -8421.22599793679 Delta-E= 0.000000345466 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22599828226 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-02 0.184D+00 0.536D+00 0.277D+00 Coeff: 0.341D-02 0.184D+00 0.536D+00 0.277D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=7.33D-04 DE= 3.45D-07 OVMax= 3.77D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.74D-07 CP: 1.00D+00 1.01D+00 8.15D-01 2.48D-01 E= -8421.22600341357 Delta-E= -0.000005476777 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22600341357 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.126D+00 0.379D+00 0.227D+00 0.273D+00 Coeff: -0.467D-02 0.126D+00 0.379D+00 0.227D+00 0.273D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=2.21D-04 DE=-5.48D-06 OVMax= 1.16D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.02D+00 7.43D-01 3.82D-01 5.23D-01 E= -8421.22600397187 Delta-E= -0.000000558302 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22600397187 IErMin= 6 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.565D-01 0.171D+00 0.112D+00 0.205D+00 0.459D+00 Coeff: -0.372D-02 0.565D-01 0.171D+00 0.112D+00 0.205D+00 0.459D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.99D-05 DE=-5.58D-07 OVMax= 1.83D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.02D+00 7.52D-01 3.65D-01 6.01D-01 CP: 7.59D-01 E= -8421.22600400103 Delta-E= -0.000000029158 Rises=F Damp=F DIIS: error= 9.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22600400103 IErMin= 7 ErrMin= 9.88D-07 ErrMax= 9.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.124D-01 0.374D-01 0.303D-01 0.873D-01 0.316D+00 Coeff-Com: 0.518D+00 Coeff: -0.161D-02 0.124D-01 0.374D-01 0.303D-01 0.873D-01 0.316D+00 Coeff: 0.518D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=1.52D-05 DE=-2.92D-08 OVMax= 3.70D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 1.02D+00 7.51D-01 3.70D-01 5.99D-01 CP: 8.30D-01 8.96D-01 E= -8421.22600400526 Delta-E= -0.000000004227 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22600400526 IErMin= 8 ErrMin= 5.80D-07 ErrMax= 5.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-03 0.996D-04 0.695D-03 0.395D-02 0.305D-01 0.139D+00 Coeff-Com: 0.351D+00 0.476D+00 Coeff: -0.582D-03 0.996D-04 0.695D-03 0.395D-02 0.305D-01 0.139D+00 Coeff: 0.351D+00 0.476D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=3.81D-06 DE=-4.23D-09 OVMax= 1.33D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.02D+00 7.52D-01 3.72D-01 6.08D-01 CP: 8.37D-01 9.48D-01 9.48D-01 E= -8421.22600400630 Delta-E= -0.000000001044 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22600400630 IErMin= 9 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04-0.283D-02-0.802D-02-0.443D-02 0.313D-02 0.270D-01 Coeff-Com: 0.137D+00 0.336D+00 0.512D+00 Coeff: -0.315D-04-0.283D-02-0.802D-02-0.443D-02 0.313D-02 0.270D-01 Coeff: 0.137D+00 0.336D+00 0.512D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.90D-06 DE=-1.04D-09 OVMax= 6.06D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.02D+00 7.52D-01 3.72D-01 6.12D-01 CP: 8.38D-01 9.87D-01 9.96D-01 8.46D-01 E= -8421.22600400590 Delta-E= 0.000000000400 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22600400630 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.190D-02-0.535D-02-0.402D-02-0.492D-02-0.154D-01 Coeff-Com: 0.412D-02 0.104D+00 0.356D+00 0.568D+00 Coeff: 0.102D-03-0.190D-02-0.535D-02-0.402D-02-0.492D-02-0.154D-01 Coeff: 0.412D-02 0.104D+00 0.356D+00 0.568D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=3.01D-06 DE= 4.00D-10 OVMax= 4.92D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.47D-09 CP: 1.00D+00 1.02D+00 7.52D-01 3.72D-01 6.13D-01 CP: 8.45D-01 9.93D-01 1.03D+00 1.00D+00 8.93D-01 E= -8421.22600400505 Delta-E= 0.000000000851 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22600400630 IErMin=11 ErrMin= 6.55D-08 ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.493D-03-0.139D-02-0.163D-02-0.515D-02-0.223D-01 Coeff-Com: -0.490D-01-0.446D-01 0.831D-01 0.434D+00 0.608D+00 Coeff: 0.103D-03-0.493D-03-0.139D-02-0.163D-02-0.515D-02-0.223D-01 Coeff: -0.490D-01-0.446D-01 0.831D-01 0.434D+00 0.608D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=8.69D-07 DE= 8.51D-10 OVMax= 2.29D-06 SCF Done: E(UB97D) = -8421.22600401 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403801033892D+03 PE=-4.196147608312D+04 EE= 1.415930807860D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 19:49:32 2017, MaxMem= 2147483648 cpu: 7701.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 19:49:34 2017, MaxMem= 2147483648 cpu: 14.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 19:49:34 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 19:51:29 2017, MaxMem= 2147483648 cpu: 924.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.71565485D-01 6.05018018D-02-2.79728211D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000381495 -0.000643646 0.001420995 2 33 0.001002585 -0.000853254 -0.000251030 3 32 -0.000302785 -0.000257261 -0.000431061 4 6 0.000047895 -0.000101179 0.000290573 5 6 0.000458124 -0.000322474 -0.000295487 6 6 -0.000025394 -0.000027879 -0.000173042 7 1 0.000181144 0.000176904 -0.000036196 8 6 0.000067228 0.000317909 -0.000054643 9 1 -0.000011097 -0.000049813 -0.000005416 10 6 0.000333466 -0.000055494 0.000313732 11 1 -0.000025667 0.000002767 0.000025108 12 6 -0.000545494 0.000061528 0.000347543 13 6 0.000045773 0.000141908 -0.000060736 14 1 -0.000116236 -0.000125149 -0.000410772 15 6 -0.000049499 -0.000097108 0.000282768 16 1 -0.000230552 -0.000203805 -0.000052847 17 1 0.000008877 -0.000012060 0.000038224 18 1 -0.000033282 -0.000022768 -0.000015644 19 6 -0.000130576 0.000221355 0.000100586 20 1 0.000015149 -0.000211192 0.000066154 21 1 -0.000102619 0.000029194 0.000072940 22 1 0.000006746 -0.000021539 -0.000077750 23 6 0.000602765 -0.000238592 -0.000395926 24 1 -0.000346267 0.000154698 -0.000143766 25 6 -0.000145263 0.000286842 0.000041178 26 1 0.000105997 -0.000168439 -0.000008440 27 1 -0.000014863 0.000064688 0.000062506 28 1 0.000099247 0.000005385 -0.000104083 29 6 -0.000059540 0.000203394 -0.000019582 30 1 -0.000046597 0.000038314 -0.000008705 31 1 0.000107231 0.000034947 -0.000021001 32 1 -0.000147945 0.000075007 -0.000086722 33 6 0.000088216 0.000526945 -0.000742299 34 6 0.000178030 -0.000743902 -0.000091817 35 6 0.000359295 0.000168620 0.000106464 36 1 0.000040035 -0.000111631 0.000097390 37 6 -0.000308630 -0.000296578 -0.000442721 38 1 -0.000048546 -0.000044530 0.000005556 39 6 0.000084793 -0.000058695 -0.000048155 40 1 -0.000209519 -0.000065990 -0.000429842 41 6 -0.000448567 -0.001258459 0.000812728 42 6 -0.000263872 -0.000040030 0.000372165 43 1 -0.000093591 0.001067837 0.000028993 44 6 -0.000309169 -0.000079154 0.000097202 45 1 -0.000140122 0.000050383 -0.000008077 46 1 0.000040800 -0.000054685 -0.000050471 47 1 0.000078812 -0.000241846 -0.000441348 48 6 0.000110127 -0.000139177 0.000002954 49 1 0.000387877 -0.000249770 0.000261372 50 1 0.000003261 0.000090888 0.000010465 51 1 0.000167241 0.000270038 -0.000209905 52 6 0.000301066 -0.000080734 -0.000052442 53 1 0.000300781 0.000438071 -0.000481909 54 6 0.000235412 -0.000028630 0.000329747 55 1 0.000077705 0.000351779 0.000444254 56 1 -0.000204690 -0.000122144 0.000006117 57 1 -0.000126477 0.000330444 -0.000226934 58 6 -0.000129163 -0.000176744 -0.000161528 59 1 0.000346697 -0.000147495 0.000080018 60 1 0.000044561 0.000221868 -0.000007846 61 1 -0.000029352 -0.000079270 0.000043565 62 6 0.000357788 0.000716074 -0.000441326 63 6 -0.000365889 0.000577204 -0.000505233 64 6 0.000285785 -0.000138218 0.000238135 65 1 0.000252268 0.000244743 0.000062337 66 6 -0.000032758 0.000092004 -0.000087172 67 1 0.000012373 -0.000000967 0.000044250 68 6 -0.000063535 0.000029363 0.000000351 69 1 -0.000000734 -0.000025389 0.000083668 70 6 0.000187626 -0.000053670 -0.000245200 71 6 -0.000204094 -0.000370454 0.000354684 72 1 -0.000055744 -0.000221092 0.000266144 73 6 -0.000164455 -0.000062497 0.000041343 74 1 -0.000400988 -0.000101241 0.000103608 75 1 -0.000144200 0.000113565 0.000185967 76 1 -0.000067599 -0.000075180 0.000105125 77 6 0.000069204 -0.000098131 -0.000493129 78 1 -0.000024302 -0.000103184 -0.000160194 79 1 -0.000261903 0.000490206 -0.000229613 80 1 -0.000145449 -0.000088346 -0.000033343 81 6 -0.000167457 -0.000313677 0.000141251 82 1 0.000128245 -0.000149154 0.000021453 83 6 -0.000457307 -0.000527141 -0.001144591 84 6 -0.000199168 0.000133801 -0.000077256 85 6 0.000055560 0.000002416 -0.000016383 86 1 -0.000025457 0.000015698 -0.000044788 87 6 0.000117337 0.000060560 -0.000259794 88 1 0.000058013 0.000004024 -0.000007175 89 6 0.000271125 -0.000191361 0.000166451 90 1 0.000227591 -0.000118762 -0.000379099 91 6 -0.000169058 0.001427567 0.000144177 92 6 0.000429605 -0.000100887 0.000337029 93 1 0.000087840 -0.000383899 0.000386909 94 6 -0.000014180 0.000040778 0.000090314 95 1 0.000040424 0.000022559 -0.000007612 96 1 0.000003889 -0.000009226 0.000073653 97 1 0.000016197 -0.000028990 0.000108910 98 6 0.000218907 0.000047118 -0.000060661 99 1 0.000010418 0.000087675 -0.000075331 100 1 -0.000035926 0.000008809 0.000021406 101 1 -0.000037442 -0.000016538 0.000022269 102 6 0.000001457 0.000034667 0.000183069 103 1 0.000024588 -0.000008897 0.000275506 104 6 -0.000020273 0.000228779 0.000376805 105 1 -0.000015513 -0.000018989 -0.000021564 106 1 0.000063937 -0.000070036 -0.000048217 107 1 -0.000256857 0.000942472 0.000542550 108 6 -0.000508489 -0.000154726 0.000158053 109 1 -0.000020859 0.000009781 0.000094168 110 1 0.000006907 0.000013256 0.000032932 111 1 -0.000133166 -0.000109344 -0.000026065 112 6 0.000182401 0.000152811 0.000054663 113 1 -0.000079812 -0.000016921 0.000016526 114 1 0.000055865 0.000012662 0.000076204 115 1 0.000044366 0.000071977 0.000016100 116 6 -0.000068029 0.000089720 -0.000170432 117 1 0.000034534 -0.000007927 0.000047029 118 1 -0.000013900 -0.000006324 0.000031219 119 1 0.000010224 0.000000282 -0.000083240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427567 RMS 0.000274593 Leave Link 716 at Sat Oct 7 19:51:29 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004100613 RMS 0.000575114 Search for a local minimum. Step number 60 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57511D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 49 48 51 50 54 55 53 56 57 59 60 DE= 8.75D-05 DEPred=-1.18D-04 R=-7.42D-01 Trust test=-7.42D-01 RLast= 2.73D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 ITU= -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00003 0.00054 0.00121 0.00187 0.00225 Eigenvalues --- 0.00229 0.00230 0.00230 0.00232 0.00233 Eigenvalues --- 0.00235 0.00239 0.00241 0.00249 0.00252 Eigenvalues --- 0.00267 0.00280 0.00400 0.00494 0.00633 Eigenvalues --- 0.00711 0.00788 0.00898 0.00971 0.01164 Eigenvalues --- 0.01206 0.01212 0.01256 0.01275 0.01340 Eigenvalues --- 0.01390 0.01415 0.01464 0.01665 0.01786 Eigenvalues --- 0.01906 0.01977 0.02057 0.02092 0.02109 Eigenvalues --- 0.02114 0.02120 0.02127 0.02135 0.02137 Eigenvalues --- 0.02144 0.02150 0.02162 0.02164 0.02177 Eigenvalues --- 0.02182 0.02196 0.02204 0.02218 0.02411 Eigenvalues --- 0.02472 0.02626 0.02792 0.03081 0.03286 Eigenvalues --- 0.03623 0.03679 0.03729 0.03781 0.03814 Eigenvalues --- 0.03895 0.03980 0.04114 0.04322 0.04549 Eigenvalues --- 0.04715 0.04761 0.04842 0.04903 0.04931 Eigenvalues --- 0.04951 0.04980 0.05167 0.05263 0.05319 Eigenvalues --- 0.05348 0.05357 0.05382 0.05389 0.05397 Eigenvalues --- 0.05433 0.05440 0.05445 0.05447 0.05456 Eigenvalues --- 0.05462 0.05464 0.05469 0.05479 0.05492 Eigenvalues --- 0.05505 0.05509 0.05516 0.05525 0.05547 Eigenvalues --- 0.05549 0.05554 0.05560 0.05566 0.05571 Eigenvalues --- 0.05574 0.05581 0.05589 0.05592 0.05594 Eigenvalues --- 0.05601 0.05628 0.05679 0.05714 0.05719 Eigenvalues --- 0.05828 0.06042 0.06152 0.06948 0.07485 Eigenvalues --- 0.08107 0.08458 0.08730 0.09785 0.11093 Eigenvalues --- 0.11953 0.12999 0.13685 0.14127 0.14698 Eigenvalues --- 0.14839 0.15230 0.15351 0.15632 0.15678 Eigenvalues --- 0.15789 0.15849 0.15894 0.15947 0.15958 Eigenvalues --- 0.15969 0.15977 0.15989 0.15991 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16013 0.16015 0.16018 0.16024 0.16026 Eigenvalues --- 0.16031 0.16039 0.16049 0.16058 0.16077 Eigenvalues --- 0.16087 0.16100 0.16115 0.16127 0.16160 Eigenvalues --- 0.16207 0.16217 0.16284 0.16370 0.16490 Eigenvalues --- 0.16608 0.16898 0.17248 0.17345 0.17525 Eigenvalues --- 0.17852 0.18013 0.18178 0.18364 0.18648 Eigenvalues --- 0.18793 0.18966 0.19158 0.19496 0.19706 Eigenvalues --- 0.20674 0.21752 0.21942 0.22109 0.22175 Eigenvalues --- 0.22217 0.23212 0.23517 0.23608 0.23800 Eigenvalues --- 0.23939 0.24469 0.24764 0.24796 0.25038 Eigenvalues --- 0.25097 0.25719 0.26042 0.26667 0.27061 Eigenvalues --- 0.28074 0.28139 0.28193 0.28243 0.28303 Eigenvalues --- 0.28310 0.28337 0.28386 0.28408 0.28454 Eigenvalues --- 0.28471 0.28543 0.28601 0.28703 0.28772 Eigenvalues --- 0.28906 0.29184 0.29445 0.29835 0.29897 Eigenvalues --- 0.30576 0.30876 0.31250 0.31731 0.31914 Eigenvalues --- 0.32754 0.33374 0.33606 0.33693 0.33751 Eigenvalues --- 0.33773 0.33782 0.33789 0.33791 0.33795 Eigenvalues --- 0.33797 0.33807 0.33817 0.33821 0.33824 Eigenvalues --- 0.33830 0.33839 0.33842 0.33848 0.33864 Eigenvalues --- 0.33870 0.33880 0.33884 0.33895 0.33896 Eigenvalues --- 0.33903 0.33905 0.33908 0.33918 0.33919 Eigenvalues --- 0.33932 0.33936 0.33942 0.33961 0.33980 Eigenvalues --- 0.34008 0.34022 0.34029 0.34044 0.34045 Eigenvalues --- 0.34087 0.34095 0.34123 0.34154 0.34184 Eigenvalues --- 0.34223 0.34244 0.34355 0.34357 0.34439 Eigenvalues --- 0.34450 0.34616 0.34633 0.34740 0.34852 Eigenvalues --- 0.34915 0.34919 0.34920 0.34923 0.34929 Eigenvalues --- 0.34977 0.34992 0.35030 0.35066 0.35103 Eigenvalues --- 0.35183 0.35291 0.35656 0.35847 0.36976 Eigenvalues --- 0.37831 0.38191 0.38885 0.39738 0.40517 Eigenvalues --- 0.42169 0.42575 0.42965 0.43493 0.43754 Eigenvalues --- 0.44620 0.45043 0.45180 0.45313 0.45481 Eigenvalues --- 0.45560 0.45701 0.45948 0.46605 0.46652 Eigenvalues --- 0.46714 0.47066 0.50482 0.52470 0.62909 Eigenvalues --- 0.70981 0.75849 0.77328 0.96289 1.13528 Eigenvalues --- 2.81450 Eigenvalue 1 is 3.00D-05 Eigenvector: D123 D124 D125 D126 D127 1 0.27418 0.26984 0.26784 0.24957 0.24523 D128 D94 D9 D7 D97 1 0.24323 -0.15779 0.15475 0.15218 0.14961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 RFO step: Lambda=-2.03043505D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -8.75D-05 SmlDif= 1.00D-05 RMS Error= 0.7153764787D-03 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.32131 0.67869 Iteration 1 RMS(Cart)= 0.04415320 RMS(Int)= 0.00028524 Iteration 2 RMS(Cart)= 0.00066904 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000707 ITry= 1 IFail=0 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74113 0.00032 0.01155 -0.00176 0.00979 4.75093 R2 3.78094 0.00010 -0.00046 -0.00132 -0.00178 3.77917 R3 3.79637 0.00057 0.00187 -0.00165 0.00022 3.79658 R4 4.71639 0.00002 0.00492 0.00514 0.01006 4.72645 R5 3.79987 -0.00079 -0.00163 -0.00363 -0.00526 3.79461 R6 3.80279 0.00076 0.00186 0.00019 0.00206 3.80484 R7 2.67919 0.00006 -0.00018 0.00070 0.00051 2.67970 R8 2.68326 -0.00017 -0.00056 -0.00057 -0.00113 2.68214 R9 2.65010 -0.00017 0.00036 -0.00051 -0.00014 2.64995 R10 2.88503 -0.00057 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-3.09618 0.00008 0.00043 0.00420 0.00464 -3.09154 D177 -0.16506 0.00020 -0.01002 0.01684 0.00682 -0.15824 D178 -2.21920 0.00058 -0.00779 0.01830 0.01051 -2.20870 D179 1.90717 0.00013 -0.00767 0.01407 0.00640 1.91357 D180 2.97767 0.00003 -0.01190 0.01355 0.00165 2.97931 D181 0.92352 0.00042 -0.00967 0.01500 0.00533 0.92885 D182 -1.23329 -0.00003 -0.00955 0.01077 0.00122 -1.23207 D183 -3.13051 0.00001 -0.00070 -0.00146 -0.00216 -3.13267 D184 0.03782 0.00011 -0.00018 -0.00123 -0.00142 0.03640 D185 0.01937 -0.00008 -0.00073 -0.00051 -0.00125 0.01812 D186 -3.09549 0.00003 -0.00021 -0.00029 -0.00050 -3.09599 D187 3.08778 -0.00017 -0.00029 0.00241 0.00212 3.08990 D188 -0.04777 -0.00005 0.00074 -0.00077 -0.00003 -0.04780 D189 -0.02707 -0.00007 0.00023 0.00263 0.00286 -0.02421 D190 3.12056 0.00006 0.00126 -0.00055 0.00071 3.12128 D191 -0.02678 -0.00006 0.00022 0.00284 0.00306 -0.02371 D192 3.06911 -0.00028 -0.00181 0.00871 0.00690 3.07601 D193 3.12081 0.00006 0.00124 -0.00030 0.00094 3.12174 D194 -0.06649 -0.00015 -0.00079 0.00556 0.00477 -0.06173 D195 -0.02138 -0.00003 -0.00493 -0.01026 -0.01519 -0.03657 D196 -2.09705 -0.00020 -0.00449 -0.01369 -0.01818 -2.11523 D197 2.01063 -0.00005 -0.00498 -0.01162 -0.01659 1.99403 D198 -3.11446 0.00023 -0.00282 -0.01644 -0.01927 -3.13373 D199 1.09305 0.00005 -0.00239 -0.01987 -0.02226 1.07079 D200 -1.08246 0.00020 -0.00287 -0.01780 -0.02067 -1.10313 D201 -1.16331 -0.00039 -0.01007 -0.02834 -0.03841 -1.20172 D202 3.02961 -0.00042 -0.00996 -0.03051 -0.04047 2.98914 D203 0.93912 -0.00019 -0.00733 -0.03093 -0.03826 0.90086 D204 3.03985 -0.00002 -0.00856 -0.02556 -0.03411 3.00573 D205 0.94958 -0.00005 -0.00845 -0.02773 -0.03618 0.91340 D206 -1.14091 0.00017 -0.00583 -0.02814 -0.03397 -1.17488 D207 1.00840 0.00001 -0.01042 -0.02525 -0.03566 0.97274 D208 -1.08187 -0.00002 -0.01031 -0.02741 -0.03772 -1.11959 D209 3.11083 0.00020 -0.00769 -0.02783 -0.03551 3.07531 D210 -1.11957 0.00056 0.00579 0.00935 0.01514 -1.10444 D211 3.06785 0.00073 0.00530 0.01184 0.01714 3.08499 D212 0.97855 0.00058 0.00636 0.01013 0.01649 0.99504 D213 0.96946 0.00010 0.00578 0.00707 0.01285 0.98231 D214 -1.12631 0.00027 0.00529 0.00957 0.01486 -1.11145 D215 3.06758 0.00012 0.00635 0.00785 0.01420 3.08178 D216 2.99149 -0.00042 0.00434 0.00884 0.01318 3.00467 D217 0.89572 -0.00025 0.00385 0.01134 0.01518 0.91091 D218 -1.19358 -0.00040 0.00491 0.00962 0.01453 -1.17905 D219 3.14115 0.00005 -0.00819 0.00155 -0.00664 3.13451 D220 1.04564 0.00011 -0.00743 0.00100 -0.00642 1.03922 D221 -1.06032 0.00004 -0.00786 0.00136 -0.00650 -1.06682 D222 1.04688 -0.00007 -0.00838 -0.00204 -0.01042 1.03647 D223 -1.04863 -0.00002 -0.00762 -0.00258 -0.01020 -1.05883 D224 3.12860 -0.00008 -0.00806 -0.00222 -0.01028 3.11832 D225 -0.97376 -0.00006 -0.00863 0.00012 -0.00851 -0.98227 D226 -3.06927 -0.00001 -0.00787 -0.00042 -0.00829 -3.07756 D227 1.10795 -0.00007 -0.00830 -0.00006 -0.00837 1.09958 D228 -0.98384 0.00015 0.00124 0.00157 0.00282 -0.98102 D229 -3.08198 0.00013 0.00099 0.00116 0.00215 -3.07983 D230 1.11353 0.00013 0.00102 0.00157 0.00259 1.11613 D231 1.07972 0.00000 0.00106 0.00304 0.00410 1.08382 D232 -1.01843 -0.00003 0.00081 0.00263 0.00344 -1.01499 D233 -3.10610 -0.00002 0.00084 0.00304 0.00388 -3.10222 D234 3.11220 -0.00010 0.00045 0.00352 0.00397 3.11617 D235 1.01406 -0.00013 0.00020 0.00311 0.00331 1.01737 D236 -1.07361 -0.00012 0.00022 0.00353 0.00375 -1.06987 D237 -3.10578 0.00070 0.00808 -0.00928 -0.00118 -3.10696 D238 0.08389 0.00004 0.00537 -0.01271 -0.00732 0.07657 D239 0.04836 -0.00032 0.00080 -0.00265 -0.00186 0.04651 D240 -3.04515 -0.00098 -0.00191 -0.00608 -0.00800 -3.05315 D241 3.11802 -0.00087 -0.01102 0.01582 0.00480 3.12282 D242 -0.08578 -0.00059 -0.00168 0.01931 0.01765 -0.06813 D243 -0.03558 0.00006 -0.00407 0.00953 0.00545 -0.03012 D244 3.04382 0.00033 0.00527 0.01302 0.01830 3.06211 D245 3.12838 -0.00004 -0.00007 -0.00062 -0.00069 3.12769 D246 -0.02355 0.00030 0.00204 -0.00524 -0.00321 -0.02675 D247 -0.05781 0.00054 0.00238 0.00257 0.00496 -0.05285 D248 3.07345 0.00088 0.00449 -0.00205 0.00244 3.07589 D249 -0.03260 0.00025 -0.01135 0.02734 0.01600 -0.01660 D250 -2.08852 0.00056 -0.01086 0.02648 0.01562 -2.07289 D251 2.01114 0.00053 -0.01205 0.03092 0.01888 2.03001 D252 -3.12678 -0.00041 -0.01402 0.02394 0.00992 -3.11686 D253 1.10049 -0.00011 -0.01353 0.02308 0.00954 1.11003 D254 -1.08305 -0.00014 -0.01472 0.02752 0.01280 -1.07025 D255 3.14058 -0.00024 -0.00331 0.00506 0.00175 -3.14085 D256 -0.01414 -0.00002 -0.00151 0.00608 0.00457 -0.00957 D257 -0.01144 0.00010 -0.00118 0.00039 -0.00079 -0.01223 D258 3.11703 0.00032 0.00061 0.00142 0.00203 3.11906 D259 -3.11948 -0.00019 -0.00275 -0.00524 -0.00799 -3.12747 D260 0.02761 -0.00028 -0.00194 0.00110 -0.00084 0.02677 D261 0.00900 0.00002 -0.00096 -0.00423 -0.00518 0.00383 D262 -3.12709 -0.00006 -0.00014 0.00211 0.00197 -3.12512 D263 -0.00282 0.00026 0.00469 -0.00879 -0.00410 -0.00692 D264 -3.08339 -0.00011 -0.00446 -0.01234 -0.01679 -3.10017 D265 -3.13890 0.00018 0.00551 -0.00243 0.00308 -3.13581 D266 0.06372 -0.00019 -0.00363 -0.00598 -0.00960 0.05412 D267 0.64265 -0.00038 -0.00709 -0.02805 -0.03513 0.60752 D268 -1.38051 -0.00144 -0.01114 -0.02448 -0.03562 -1.41613 D269 2.71549 -0.00024 -0.00677 -0.03156 -0.03833 2.67716 D270 -2.56151 -0.00012 0.00224 -0.02446 -0.02222 -2.58373 D271 1.69851 -0.00117 -0.00181 -0.02089 -0.02270 1.67580 D272 -0.48868 0.00003 0.00256 -0.02798 -0.02542 -0.51409 D273 -1.05995 -0.00012 0.00058 -0.00428 -0.00369 -1.06365 D274 3.13728 -0.00016 0.00029 -0.00385 -0.00356 3.13372 D275 1.04749 -0.00012 0.00097 -0.00471 -0.00374 1.04375 D276 -3.13557 0.00016 0.00157 -0.00477 -0.00320 -3.13877 D277 1.06167 0.00011 0.00127 -0.00434 -0.00307 1.05860 D278 -1.02812 0.00015 0.00195 -0.00520 -0.00325 -1.03137 D279 1.11879 -0.00002 0.00116 -0.00634 -0.00518 1.11361 D280 -0.96717 -0.00007 0.00086 -0.00591 -0.00505 -0.97221 D281 -3.05696 -0.00003 0.00154 -0.00676 -0.00522 -3.06218 D282 -0.97866 -0.00006 -0.00056 0.00631 0.00575 -0.97291 D283 -3.07317 -0.00009 -0.00028 0.00602 0.00574 -3.06744 D284 1.11891 -0.00009 -0.00082 0.00693 0.00610 1.12502 D285 1.08328 0.00008 -0.00221 0.00858 0.00638 1.08966 D286 -1.01123 0.00005 -0.00193 0.00829 0.00636 -1.00487 D287 -3.10233 0.00005 -0.00247 0.00920 0.00673 -3.09560 D288 3.10987 0.00010 -0.00228 0.00927 0.00699 3.11686 D289 1.01536 0.00007 -0.00200 0.00898 0.00698 1.02233 D290 -1.07575 0.00007 -0.00254 0.00989 0.00734 -1.06840 D291 -1.10649 0.00001 -0.00462 0.01127 0.00664 -1.09985 D292 3.08022 0.00018 -0.00319 0.00851 0.00532 3.08554 D293 0.97873 0.00005 -0.00357 0.00985 0.00627 0.98500 D294 -3.13706 -0.00043 -0.00803 0.01215 0.00412 -3.13293 D295 1.04964 -0.00026 -0.00660 0.00940 0.00281 1.05245 D296 -1.05185 -0.00039 -0.00699 0.01074 0.00376 -1.04809 D297 1.11691 0.00009 -0.00554 0.01414 0.00860 1.12551 D298 -0.97957 0.00025 -0.00411 0.01139 0.00728 -0.97228 D299 -3.08106 0.00013 -0.00449 0.01273 0.00823 -3.07283 D300 -0.90823 0.00017 -0.00443 0.00280 -0.00163 -0.90987 D301 -3.00417 0.00015 -0.00513 0.00234 -0.00280 -3.00697 D302 1.20325 0.00022 -0.00416 0.00057 -0.00359 1.19965 D303 1.17275 0.00003 -0.00350 0.00147 -0.00203 1.17072 D304 -0.92319 0.00002 -0.00420 0.00100 -0.00319 -0.92638 D305 -2.99895 0.00009 -0.00323 -0.00076 -0.00399 -3.00294 D306 -3.07943 -0.00021 -0.00470 -0.00073 -0.00543 -3.08486 D307 1.10782 -0.00022 -0.00540 -0.00120 -0.00659 1.10122 D308 -0.96795 -0.00015 -0.00443 -0.00297 -0.00739 -0.97534 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.211425 0.001800 NO RMS Displacement 0.044289 0.001200 NO Predicted change in Energy=-1.673317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 19:51:30 2017, MaxMem= 2147483648 cpu: 8.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.11D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.891985 -0.395630 0.745337 2 33 0 -1.816223 0.022691 0.633424 3 32 0 0.034578 -0.573902 -0.939557 4 6 0 3.562183 -1.403929 0.305823 5 6 0 3.571777 -2.589991 -0.471347 6 6 0 4.806249 -3.163838 -0.807817 7 1 0 4.819911 -4.059976 -1.425229 8 6 0 6.008149 -2.620625 -0.358763 9 1 0 6.955694 -3.078809 -0.637991 10 6 0 5.983135 -1.510329 0.479767 11 1 0 6.914238 -1.107153 0.875162 12 6 0 4.775531 -0.895112 0.838155 13 6 0 2.308132 -3.288560 -0.965545 14 1 0 1.443845 -2.856113 -0.448213 15 6 0 2.296108 -4.791574 -0.622524 16 1 0 3.072352 -5.339635 -1.173160 17 1 0 1.323061 -5.220210 -0.897609 18 1 0 2.458928 -4.950916 0.451008 19 6 0 2.101316 -3.083007 -2.480228 20 1 0 2.018559 -2.020803 -2.739444 21 1 0 1.182592 -3.586269 -2.811053 22 1 0 2.949682 -3.504609 -3.036994 23 6 0 4.858836 0.262729 1.832374 24 1 0 3.845701 0.603457 2.065537 25 6 0 5.623388 1.468377 1.258081 26 1 0 6.665716 1.194604 1.042587 27 1 0 5.628687 2.291617 1.984890 28 1 0 5.158585 1.826302 0.333283 29 6 0 5.478863 -0.204953 3.165982 30 1 0 4.915808 -1.048722 3.585198 31 1 0 5.470100 0.619338 3.892621 32 1 0 6.520118 -0.523910 3.026225 33 6 0 2.406976 1.444162 0.123809 34 6 0 2.958095 1.695195 -1.159955 35 6 0 3.283267 3.013969 -1.507064 36 1 0 3.716531 3.206046 -2.487316 37 6 0 3.061567 4.074418 -0.629646 38 1 0 3.320437 5.091445 -0.920075 39 6 0 2.489821 3.822272 0.613835 40 1 0 2.292154 4.646618 1.297136 41 6 0 2.153602 2.519963 1.010107 42 6 0 3.222553 0.612463 -2.201471 43 1 0 2.873405 -0.340853 -1.804710 44 6 0 4.727838 0.460602 -2.490542 45 1 0 5.138322 1.394886 -2.898719 46 1 0 4.891716 -0.338773 -3.225928 47 1 0 5.275034 0.206159 -1.577901 48 6 0 2.441735 0.863665 -3.505034 49 1 0 1.361503 0.873196 -3.315305 50 1 0 2.661238 0.068304 -4.230486 51 1 0 2.724414 1.823431 -3.957622 52 6 0 1.512549 2.355193 2.387886 53 1 0 1.316559 1.289652 2.560982 54 6 0 0.154573 3.080658 2.460222 55 1 0 0.280347 4.159916 2.295375 56 1 0 -0.302793 2.933306 3.448044 57 1 0 -0.539080 2.700444 1.700907 58 6 0 2.457186 2.828138 3.511201 59 1 0 3.409969 2.285296 3.476936 60 1 0 1.994987 2.661375 4.493755 61 1 0 2.672125 3.900815 3.412598 62 6 0 -3.030427 1.517890 0.065770 63 6 0 -2.631973 2.567972 -0.797740 64 6 0 -3.601825 3.475254 -1.250571 65 1 0 -3.303168 4.261193 -1.941617 66 6 0 -4.925431 3.397050 -0.828322 67 1 0 -5.664234 4.106322 -1.198530 68 6 0 -5.286760 2.422530 0.097784 69 1 0 -6.308946 2.384301 0.470478 70 6 0 -4.358805 1.483392 0.570664 71 6 0 -1.199485 2.789152 -1.274010 72 1 0 -0.531269 2.120570 -0.719303 73 6 0 -0.722151 4.227278 -0.986757 74 1 0 -1.253356 4.955574 -1.614390 75 1 0 0.351234 4.306084 -1.196344 76 1 0 -0.891015 4.492287 0.063519 77 6 0 -1.043514 2.465685 -2.770278 78 1 0 -1.245814 1.406627 -2.972856 79 1 0 -0.019683 2.689058 -3.095261 80 1 0 -1.740577 3.070170 -3.366836 81 6 0 -4.846639 0.516774 1.651755 82 1 0 -4.028237 -0.152008 1.935076 83 6 0 -2.982632 -1.527494 0.094587 84 6 0 -3.540035 -1.634667 -1.201659 85 6 0 -4.377225 -2.724597 -1.486416 86 1 0 -4.818066 -2.802603 -2.479033 87 6 0 -4.638812 -3.705926 -0.535775 88 1 0 -5.290767 -4.544275 -0.776606 89 6 0 -4.050112 -3.615283 0.724824 90 1 0 -4.247313 -4.391855 1.459704 91 6 0 -3.223503 -2.535062 1.062814 92 6 0 -3.250807 -0.665130 -2.342188 93 1 0 -2.572690 0.106708 -1.977711 94 6 0 -4.518633 0.056071 -2.835457 95 1 0 -5.254813 -0.664036 -3.217724 96 1 0 -4.262212 0.748038 -3.649157 97 1 0 -4.977894 0.630745 -2.024225 98 6 0 -2.534822 -1.384760 -3.503213 99 1 0 -1.617381 -1.876655 -3.150261 100 1 0 -2.265507 -0.659912 -4.283911 101 1 0 -3.181525 -2.149942 -3.952875 102 6 0 -2.554106 -2.500571 2.435180 103 1 0 -2.462867 -1.447691 2.738008 104 6 0 -1.119930 -3.061834 2.321148 105 1 0 -1.153354 -4.115467 2.010649 106 1 0 -0.596135 -2.995107 3.285036 107 1 0 -0.543834 -2.501254 1.572410 108 6 0 -3.339250 -3.213571 3.548936 109 1 0 -4.375936 -2.855167 3.592105 110 1 0 -2.859660 -3.022729 4.517831 111 1 0 -3.358292 -4.301583 3.398889 112 6 0 -6.012912 -0.362902 1.166315 113 1 0 -6.328502 -1.045873 1.966548 114 1 0 -5.718193 -0.960371 0.297427 115 1 0 -6.875951 0.257727 0.889414 116 6 0 -5.229842 1.291907 2.931162 117 1 0 -4.386779 1.897845 3.288163 118 1 0 -5.518970 0.587926 3.723850 119 1 0 -6.078159 1.963506 2.744614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756949 0.0416334 0.0366130 Leave Link 202 at Sat Oct 7 19:51:31 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10980.5346480919 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3340851871 Hartrees. Nuclear repulsion after empirical dispersion term = 10980.2005629048 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 19:51:31 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.83D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8523360152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1569 1583 1584 1592 1599 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 19:59:12 2017, MaxMem= 2147483648 cpu: 3654.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 19:59:12 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000306 0.001549 -0.003614 Ang= 0.45 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.26165097071 Leave Link 401 at Sat Oct 7 19:59:54 2017, MaxMem= 2147483648 cpu: 336.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21870654794 DIIS: error= 8.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21870654794 IErMin= 1 ErrMin= 8.37D-04 ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=5.61D-03 OVMax= 1.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.73D-05 CP: 1.00D+00 E= -8421.22448688179 Delta-E= -0.005780333842 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22448688179 IErMin= 2 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-02 0.994D+00 Coeff: 0.606D-02 0.994D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.27D-03 DE=-5.78D-03 OVMax= 2.27D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 9.91D-01 E= -8421.22419713683 Delta-E= 0.000289744952 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22448688179 IErMin= 2 ErrMin= 7.60D-05 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.29D-04 IDIUse=3 WtCom= 3.81D-01 WtEn= 6.19D-01 Coeff-Com: -0.210D-02 0.751D+00 0.251D+00 Coeff-En: 0.000D+00 0.836D+00 0.164D+00 Coeff: -0.800D-03 0.804D+00 0.197D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.86D-03 DE= 2.90D-04 OVMax= 2.02D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.69D-06 CP: 1.00D+00 1.00D+00 2.99D-01 E= -8421.22451089879 Delta-E= -0.000313761957 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22451089879 IErMin= 4 ErrMin= 5.28D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 1.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.503D+00 0.120D+00 0.379D+00 Coeff: -0.218D-02 0.503D+00 0.120D+00 0.379D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.63D-04 DE=-3.14D-04 OVMax= 3.93D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22601229494 Delta-E= -0.001501396146 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22601229494 IErMin= 1 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 6.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.63D-04 DE=-1.50D-03 OVMax= 1.36D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -8421.22595230226 Delta-E= 0.000059992672 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22601229494 IErMin= 1 ErrMin= 3.39D-05 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-04 BMatP= 6.04D-05 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.706D+00 0.294D+00 Coeff-En: 0.820D+00 0.180D+00 Coeff: 0.766D+00 0.234D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=2.86D-03 DE= 6.00D-05 OVMax= 1.52D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.07D-06 CP: 1.00D+00 8.62D-01 E= -8421.22602168750 Delta-E= -0.000069385234 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22602168750 IErMin= 1 ErrMin= 3.39D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 6.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.205D+00 0.677D+00 Coeff: 0.117D+00 0.205D+00 0.677D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=1.14D-03 DE=-6.94D-05 OVMax= 5.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.28D-01 6.84D-01 E= -8421.22602138490 Delta-E= 0.000000302600 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22602168750 IErMin= 1 ErrMin= 3.39D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02 0.133D+00 0.570D+00 0.295D+00 Coeff: 0.182D-02 0.133D+00 0.570D+00 0.295D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.30D-04 DE= 3.03D-07 OVMax= 2.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.70D-07 CP: 1.00D+00 9.21D-01 8.02D-01 4.85D-01 E= -8421.22602838207 Delta-E= -0.000006997176 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22602838207 IErMin= 5 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.626D-01 0.281D+00 0.166D+00 0.496D+00 Coeff: -0.588D-02 0.626D-01 0.281D+00 0.166D+00 0.496D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=6.81D-05 DE=-7.00D-06 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 9.24D-01 8.03D-01 4.99D-01 9.01D-01 E= -8421.22602843890 Delta-E= -0.000000056829 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22602843890 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.227D-01 0.107D+00 0.692D-01 0.358D+00 0.447D+00 Coeff: -0.386D-02 0.227D-01 0.107D+00 0.692D-01 0.358D+00 0.447D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.70D-05 DE=-5.68D-08 OVMax= 6.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 9.25D-01 8.03D-01 5.02D-01 9.18D-01 CP: 8.38D-01 E= -8421.22602845731 Delta-E= -0.000000018408 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22602845731 IErMin= 7 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 8.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.422D-02 0.230D-01 0.174D-01 0.158D+00 0.322D+00 Coeff-Com: 0.477D+00 Coeff: -0.167D-02 0.422D-02 0.230D-01 0.174D-01 0.158D+00 0.322D+00 Coeff: 0.477D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.65D-05 DE=-1.84D-08 OVMax= 2.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.04D-08 CP: 1.00D+00 9.25D-01 8.05D-01 5.06D-01 9.33D-01 CP: 9.30D-01 8.58D-01 E= -8421.22602846076 Delta-E= -0.000000003445 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22602846076 IErMin= 8 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03-0.198D-02-0.724D-02-0.240D-02 0.434D-01 0.153D+00 Coeff-Com: 0.373D+00 0.442D+00 Coeff: -0.373D-03-0.198D-02-0.724D-02-0.240D-02 0.434D-01 0.153D+00 Coeff: 0.373D+00 0.442D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=7.07D-06 DE=-3.45D-09 OVMax= 9.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 9.26D-01 8.05D-01 5.07D-01 9.45D-01 CP: 9.36D-01 9.23D-01 8.27D-01 E= -8421.22602846267 Delta-E= -0.000000001917 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22602846267 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-05-0.165D-02-0.756D-02-0.384D-02 0.250D-03 0.378D-01 Coeff-Com: 0.143D+00 0.266D+00 0.565D+00 Coeff: 0.456D-05-0.165D-02-0.756D-02-0.384D-02 0.250D-03 0.378D-01 Coeff: 0.143D+00 0.266D+00 0.565D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.07D-06 DE=-1.92D-09 OVMax= 5.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 1.00D+00 9.26D-01 8.05D-01 5.08D-01 9.48D-01 CP: 9.46D-01 9.37D-01 8.70D-01 9.12D-01 E= -8421.22602846322 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22602846322 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-04-0.803D-03-0.410D-02-0.237D-02-0.101D-01-0.745D-02 Coeff-Com: 0.197D-01 0.959D-01 0.406D+00 0.503D+00 Coeff: 0.911D-04-0.803D-03-0.410D-02-0.237D-02-0.101D-01-0.745D-02 Coeff: 0.197D-01 0.959D-01 0.406D+00 0.503D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=9.12D-07 DE=-5.49D-10 OVMax= 3.27D-06 SCF Done: E(UB97D) = -8421.22602846 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403797597636D+03 PE=-4.196758680152D+04 EE= 1.416236261252D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 20:14:47 2017, MaxMem= 2147483648 cpu: 7128.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 20:14:49 2017, MaxMem= 2147483648 cpu: 14.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 20:14:49 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 20:16:45 2017, MaxMem= 2147483648 cpu: 926.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.51422089D-01 8.33914127D-02-2.73583939D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000485764 -0.000064967 0.000900343 2 33 0.000027444 0.000228594 -0.000623628 3 32 0.000231506 0.000303931 0.000254794 4 6 -0.000189241 -0.000342795 -0.000615092 5 6 -0.000102728 0.000210388 0.000702669 6 6 -0.000154945 -0.000084943 -0.000219220 7 1 -0.000008140 -0.000134547 -0.000125932 8 6 -0.000030428 0.000296124 -0.000109467 9 1 -0.000011002 -0.000032919 -0.000020280 10 6 -0.000069703 0.000191536 -0.000111629 11 1 0.000055539 0.000277208 -0.000207278 12 6 -0.000523373 0.000042801 0.000002259 13 6 0.000280458 -0.000257385 -0.000186741 14 1 0.000107898 -0.000151725 -0.000216734 15 6 0.000071049 0.000262146 0.000177106 16 1 -0.000029559 -0.000133713 0.000087374 17 1 -0.000041704 0.000116934 0.000031405 18 1 -0.000063133 -0.000061181 -0.000005393 19 6 -0.000148978 0.000248182 0.000143977 20 1 -0.000009384 -0.000118017 0.000182294 21 1 -0.000064676 0.000061416 0.000088210 22 1 0.000050534 -0.000021068 -0.000170480 23 6 0.000357316 0.000194968 -0.000157117 24 1 0.000285987 0.000217342 0.000185179 25 6 -0.000308113 -0.000263878 -0.000183711 26 1 0.000019053 -0.000197694 0.000057598 27 1 -0.000177534 -0.000049635 0.000077354 28 1 -0.000099801 0.000131859 0.000592607 29 6 0.000204779 -0.000336656 -0.000043400 30 1 0.000023628 0.000003987 -0.000029817 31 1 -0.000031910 -0.000007346 -0.000002910 32 1 0.000081958 -0.000034553 -0.000020013 33 6 -0.000467656 -0.000115856 0.000176447 34 6 0.000180922 0.000598160 -0.000129986 35 6 0.000203670 -0.000122233 0.000074986 36 1 0.000029348 -0.000121360 0.000110296 37 6 -0.000090854 0.000374380 -0.000028613 38 1 -0.000054335 -0.000030212 0.000006045 39 6 -0.000467114 -0.000175960 0.000086246 40 1 -0.000200995 -0.000148068 -0.000372901 41 6 0.001066648 -0.000508626 -0.000125545 42 6 -0.000088785 0.000310540 -0.000239113 43 1 -0.000127251 -0.000404694 0.000002213 44 6 -0.000084554 -0.000317009 0.000129429 45 1 -0.000197856 0.000247403 -0.000141421 46 1 0.000161836 -0.000085169 0.000084788 47 1 -0.000319783 -0.000040953 0.000184529 48 6 0.000309250 -0.000527920 -0.000114056 49 1 0.000455516 -0.000349456 0.000151003 50 1 -0.000035204 0.000137861 0.000029741 51 1 0.000168155 0.000009960 -0.000140656 52 6 -0.000504185 0.000155443 0.000021839 53 1 -0.000183553 0.000330452 -0.000336204 54 6 0.000285483 -0.000372843 0.000114694 55 1 0.000106948 0.000424186 0.000338592 56 1 -0.000069743 -0.000109298 0.000106373 57 1 -0.000088579 0.000101145 -0.000366155 58 6 0.000196266 -0.000381694 -0.000226893 59 1 -0.000076246 -0.000129054 -0.000037558 60 1 0.000068681 0.000043593 -0.000063429 61 1 -0.000108032 0.000034013 0.000203992 62 6 0.000567672 0.000689248 -0.000571926 63 6 0.000039279 0.000174991 -0.000336042 64 6 0.000017736 -0.000229848 0.000150311 65 1 -0.000038627 0.000054421 0.000027582 66 6 -0.000072303 -0.000020721 0.000050667 67 1 -0.000015926 0.000053601 0.000012226 68 6 -0.000071114 0.000147264 0.000284366 69 1 -0.000024421 -0.000033090 0.000140899 70 6 0.000261817 0.000206907 -0.000375107 71 6 0.000083904 0.000073248 0.000592784 72 1 0.000158267 -0.000316312 -0.000030674 73 6 -0.000347222 -0.000151387 0.000142252 74 1 0.000088301 0.000098186 -0.000016197 75 1 0.000172593 0.000118523 -0.000019502 76 1 -0.000249284 -0.000149051 0.000025387 77 6 -0.000320840 0.000111707 -0.000336769 78 1 -0.000027778 -0.000340932 -0.000133734 79 1 -0.000224625 0.000292214 -0.000314354 80 1 -0.000068607 -0.000046727 0.000080504 81 6 -0.000248256 -0.000595194 0.000476151 82 1 0.000785353 -0.000514071 -0.000324142 83 6 -0.000754465 0.000055688 -0.000570894 84 6 -0.000094721 -0.000612120 0.000238363 85 6 0.000149527 0.000668764 -0.000078513 86 1 0.000029497 0.000036491 0.000048436 87 6 -0.000089493 -0.000471592 -0.000351988 88 1 0.000036422 0.000031134 0.000033673 89 6 0.000297541 -0.000400178 0.000489239 90 1 0.000002250 0.000044011 -0.000160920 91 6 0.000351323 0.000986532 0.000486332 92 6 0.000334425 0.000064587 0.000005704 93 1 0.000042019 -0.000096276 0.000137967 94 6 0.000015724 -0.000026573 0.000172020 95 1 0.000029968 0.000124116 -0.000036217 96 1 0.000035574 0.000041729 0.000071034 97 1 0.000018676 -0.000113886 0.000097729 98 6 -0.000333223 -0.000232027 0.000134250 99 1 -0.000033918 -0.000033667 0.000003443 100 1 -0.000032106 0.000035717 -0.000071344 101 1 -0.000005495 -0.000070728 0.000022906 102 6 -0.000152292 0.000348765 0.000048014 103 1 0.000179688 -0.000308933 0.000034686 104 6 0.000071749 0.000086665 -0.000008339 105 1 -0.000138588 0.000045863 -0.000028520 106 1 0.000138331 -0.000055340 -0.000009053 107 1 -0.000333477 0.000564740 0.000008285 108 6 -0.000236669 0.000132612 -0.000246101 109 1 0.000030783 0.000078339 0.000259534 110 1 0.000044280 -0.000086871 -0.000075107 111 1 -0.000164845 -0.000027131 0.000049309 112 6 -0.000196628 0.000203893 0.000064155 113 1 -0.000043042 -0.000031097 0.000027798 114 1 -0.000201574 0.000050080 -0.000013950 115 1 0.000067163 0.000092881 0.000056178 116 6 0.000088911 -0.000004437 -0.000219584 117 1 0.000012311 0.000034018 0.000007507 118 1 -0.000024765 0.000022033 -0.000001314 119 1 0.000106658 -0.000121902 -0.000082407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066648 RMS 0.000246414 Leave Link 716 at Sat Oct 7 20:16:45 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715230 RMS 0.000422907 Search for a local minimum. Step number 61 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42291D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 49 48 51 50 54 55 53 56 57 59 60 61 DE= -2.45D-05 DEPred=-1.67D-04 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.50D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 ITU= 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00003 0.00018 0.00178 0.00225 0.00228 Eigenvalues --- 0.00229 0.00230 0.00231 0.00233 0.00234 Eigenvalues --- 0.00238 0.00239 0.00243 0.00251 0.00252 Eigenvalues --- 0.00269 0.00331 0.00458 0.00603 0.00628 Eigenvalues --- 0.00709 0.00792 0.00899 0.01080 0.01167 Eigenvalues --- 0.01206 0.01236 0.01271 0.01316 0.01338 Eigenvalues --- 0.01411 0.01438 0.01522 0.01781 0.01899 Eigenvalues --- 0.01948 0.02038 0.02078 0.02093 0.02108 Eigenvalues --- 0.02115 0.02121 0.02127 0.02134 0.02139 Eigenvalues --- 0.02150 0.02155 0.02163 0.02177 0.02181 Eigenvalues --- 0.02184 0.02196 0.02215 0.02286 0.02407 Eigenvalues --- 0.02494 0.02647 0.02781 0.03052 0.03233 Eigenvalues --- 0.03631 0.03673 0.03729 0.03797 0.03855 Eigenvalues --- 0.03897 0.03990 0.04203 0.04302 0.04502 Eigenvalues --- 0.04733 0.04814 0.04852 0.04902 0.04935 Eigenvalues --- 0.04980 0.04984 0.05188 0.05305 0.05337 Eigenvalues --- 0.05349 0.05362 0.05381 0.05394 0.05404 Eigenvalues --- 0.05435 0.05442 0.05447 0.05452 0.05460 Eigenvalues --- 0.05464 0.05466 0.05477 0.05480 0.05496 Eigenvalues --- 0.05499 0.05520 0.05528 0.05538 0.05549 Eigenvalues --- 0.05550 0.05555 0.05560 0.05569 0.05570 Eigenvalues --- 0.05576 0.05579 0.05584 0.05591 0.05597 Eigenvalues --- 0.05607 0.05652 0.05673 0.05701 0.05745 Eigenvalues --- 0.05838 0.06032 0.06096 0.06862 0.07518 Eigenvalues --- 0.08082 0.08525 0.08790 0.09746 0.11036 Eigenvalues --- 0.11830 0.13098 0.13884 0.14400 0.14692 Eigenvalues --- 0.14843 0.15359 0.15427 0.15649 0.15708 Eigenvalues --- 0.15805 0.15869 0.15903 0.15946 0.15960 Eigenvalues --- 0.15974 0.15977 0.15990 0.15994 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16004 0.16008 0.16009 0.16010 0.16012 Eigenvalues --- 0.16014 0.16015 0.16023 0.16026 0.16032 Eigenvalues --- 0.16040 0.16042 0.16046 0.16076 0.16085 Eigenvalues --- 0.16092 0.16105 0.16120 0.16128 0.16170 Eigenvalues --- 0.16204 0.16227 0.16287 0.16387 0.16482 Eigenvalues --- 0.16600 0.16889 0.17280 0.17486 0.17575 Eigenvalues --- 0.17867 0.18134 0.18247 0.18549 0.18620 Eigenvalues --- 0.18870 0.18956 0.19191 0.19647 0.19790 Eigenvalues --- 0.20737 0.21808 0.21959 0.22112 0.22174 Eigenvalues --- 0.22225 0.23361 0.23526 0.23616 0.23767 Eigenvalues --- 0.23983 0.24471 0.24754 0.24892 0.25062 Eigenvalues --- 0.25140 0.25742 0.26313 0.26905 0.27062 Eigenvalues --- 0.28082 0.28144 0.28201 0.28259 0.28302 Eigenvalues --- 0.28315 0.28353 0.28401 0.28436 0.28469 Eigenvalues --- 0.28518 0.28549 0.28637 0.28712 0.28838 Eigenvalues --- 0.28945 0.29207 0.29532 0.29794 0.29911 Eigenvalues --- 0.30801 0.30962 0.31178 0.31861 0.32168 Eigenvalues --- 0.32704 0.33287 0.33594 0.33724 0.33759 Eigenvalues --- 0.33781 0.33784 0.33791 0.33792 0.33798 Eigenvalues --- 0.33798 0.33808 0.33818 0.33824 0.33827 Eigenvalues --- 0.33830 0.33833 0.33842 0.33851 0.33867 Eigenvalues --- 0.33879 0.33883 0.33886 0.33896 0.33899 Eigenvalues --- 0.33906 0.33907 0.33913 0.33917 0.33919 Eigenvalues --- 0.33932 0.33937 0.33942 0.33961 0.33983 Eigenvalues --- 0.34003 0.34022 0.34028 0.34042 0.34058 Eigenvalues --- 0.34087 0.34099 0.34144 0.34182 0.34208 Eigenvalues --- 0.34245 0.34327 0.34356 0.34429 0.34448 Eigenvalues --- 0.34482 0.34627 0.34673 0.34762 0.34839 Eigenvalues --- 0.34915 0.34919 0.34921 0.34921 0.34928 Eigenvalues --- 0.34977 0.34992 0.35040 0.35066 0.35130 Eigenvalues --- 0.35264 0.35378 0.35639 0.36046 0.37063 Eigenvalues --- 0.37840 0.38249 0.38900 0.39695 0.40563 Eigenvalues --- 0.42145 0.42664 0.43022 0.43592 0.43792 Eigenvalues --- 0.44479 0.45155 0.45250 0.45419 0.45551 Eigenvalues --- 0.45595 0.45684 0.45914 0.46600 0.46640 Eigenvalues --- 0.46681 0.47116 0.48666 0.51149 0.61953 Eigenvalues --- 0.69511 0.74985 0.77478 0.98660 1.12766 Eigenvalues --- 2.86995 Eigenvalue 1 is 3.30D-05 Eigenvector: D123 D124 D125 D126 D127 1 0.26604 0.26172 0.25752 0.25008 0.24576 D128 D94 D2 D7 D9 1 0.24156 -0.17829 -0.17339 0.16951 0.16318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 RFO step: Lambda=-1.42532681D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -8.75D-05 SmlDif= 1.00D-05 RMS Error= 0.8040554704D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.40159 0.36428 0.23413 Iteration 1 RMS(Cart)= 0.21426739 RMS(Int)= 0.00657976 Iteration 2 RMS(Cart)= 0.02020986 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00023511 RMS(Int)= 0.00004605 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004605 ITry= 1 IFail=0 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75093 0.00041 -0.00188 -0.03224 -0.03412 4.71681 R2 3.77917 0.00051 0.00091 -0.00413 -0.00322 3.77595 R3 3.79658 0.00121 0.00052 0.00194 0.00245 3.79904 R4 4.72645 -0.00062 -0.00432 0.00988 0.00556 4.73201 R5 3.79461 0.00046 0.00259 0.00188 0.00446 3.79907 R6 3.80484 0.00022 -0.00059 0.00623 0.00564 3.81048 R7 2.67970 -0.00015 -0.00037 0.00103 0.00067 2.68037 R8 2.68214 0.00025 0.00048 -0.00036 0.00012 2.68226 R9 2.64995 0.00005 0.00021 -0.00177 -0.00155 2.64840 R10 2.88394 0.00007 0.00063 0.00066 0.00130 2.88524 R11 2.05663 -0.00002 -0.00013 0.00016 0.00003 2.05667 R12 2.63296 -0.00030 -0.00011 0.00086 0.00074 2.63370 R13 2.05776 0.00001 -0.00002 0.00003 0.00002 2.05777 R14 2.62972 0.00014 0.00019 -0.00067 -0.00048 2.62924 R15 2.05784 -0.00026 -0.00038 0.00006 -0.00031 2.05753 R16 2.64915 0.00052 0.00052 0.00071 0.00123 2.65038 R17 2.88826 0.00057 0.00177 0.00215 0.00392 2.89218 R18 2.07150 0.00001 0.00034 -0.00051 -0.00017 2.07134 R19 2.91340 0.00025 0.00069 -0.00045 0.00025 2.91365 R20 2.91489 -0.00030 -0.00053 0.00195 0.00141 2.91631 R21 2.07537 -0.00007 -0.00025 0.00043 0.00018 2.07555 R22 2.07545 0.00003 0.00001 0.00017 0.00018 2.07563 R23 2.07386 0.00000 0.00003 -0.00002 0.00001 2.07387 R24 2.07209 0.00007 0.00009 -0.00119 -0.00111 2.07099 R25 2.07592 -0.00004 0.00004 -0.00001 0.00003 2.07596 R26 2.07652 0.00005 0.00003 0.00010 0.00013 2.07664 R27 2.06742 0.00030 0.00079 0.00107 0.00187 2.06929 R28 2.90793 0.00031 0.00089 0.00100 0.00188 2.90981 R29 2.91635 -0.00031 -0.00058 -0.00057 -0.00115 2.91520 R30 2.07684 -0.00004 -0.00014 0.00083 0.00069 2.07753 R31 2.07526 0.00007 0.00021 -0.00046 -0.00025 2.07501 R32 2.06958 -0.00057 -0.00082 0.00142 0.00060 2.07018 R33 2.07416 0.00000 0.00004 -0.00028 -0.00025 2.07391 R34 2.07658 0.00000 -0.00005 0.00026 0.00021 2.07680 R35 2.07481 -0.00008 -0.00022 -0.00062 -0.00084 2.07397 R36 2.68235 0.00041 0.00036 0.00055 0.00089 2.68323 R37 2.67720 0.00032 -0.00049 -0.00558 -0.00616 2.67104 R38 2.64925 0.00004 0.00035 -0.00024 0.00017 2.64942 R39 2.88269 -0.00065 -0.00102 0.00067 -0.00034 2.88234 R40 2.05755 -0.00007 -0.00007 -0.00015 -0.00023 2.05732 R41 2.63450 -0.00056 -0.00063 0.00203 0.00150 2.63600 R42 2.05773 0.00003 0.00005 0.00005 0.00010 2.05782 R43 2.62986 -0.00046 -0.00093 -0.00065 -0.00155 2.62830 R44 2.05756 -0.00021 -0.00005 0.00063 0.00058 2.05814 R45 2.64972 0.00021 -0.00020 0.00132 0.00106 2.65077 R46 2.88848 -0.00033 -0.00056 -0.00348 -0.00404 2.88444 R47 2.05983 -0.00039 -0.00108 0.00060 -0.00047 2.05936 R48 2.91074 0.00039 -0.00002 0.00181 0.00179 2.91253 R49 2.91046 0.00064 0.00049 -0.00390 -0.00341 2.90705 R50 2.07697 -0.00015 -0.00009 0.00046 0.00037 2.07735 R51 2.07582 -0.00015 -0.00014 0.00026 0.00012 2.07594 R52 2.06757 0.00033 0.00070 -0.00160 -0.00090 2.06667 R53 2.07267 0.00040 -0.00007 -0.00020 -0.00028 2.07239 R54 2.07617 0.00008 0.00011 -0.00081 -0.00069 2.07548 R55 2.07517 0.00003 0.00009 -0.00023 -0.00014 2.07503 R56 2.07333 0.00029 -0.00014 -0.00240 -0.00254 2.07078 R57 2.91265 0.00022 0.00101 0.00065 0.00166 2.91431 R58 2.91401 0.00003 0.00015 -0.00106 -0.00091 2.91310 R59 2.07680 -0.00045 -0.00015 0.00182 0.00167 2.07847 R60 2.07585 0.00004 0.00022 0.00081 0.00102 2.07687 R61 2.07205 0.00024 0.00019 0.00175 0.00194 2.07399 R62 2.07323 0.00004 0.00065 0.00042 0.00108 2.07431 R63 2.07599 -0.00002 -0.00006 -0.00081 -0.00087 2.07512 R64 2.07574 -0.00004 -0.00017 -0.00041 -0.00058 2.07516 R65 2.67721 0.00023 0.00031 -0.00106 -0.00075 2.67646 R66 2.68627 0.00020 -0.00008 -0.00016 -0.00024 2.68603 R67 2.65157 -0.00008 -0.00022 -0.00009 -0.00031 2.65126 R68 2.88316 0.00078 -0.00010 -0.00302 -0.00312 2.88004 R69 2.05663 -0.00005 0.00005 0.00044 0.00050 2.05712 R70 2.62960 0.00011 0.00005 0.00003 0.00008 2.62968 R71 2.05794 -0.00004 -0.00006 0.00015 0.00009 2.05803 R72 2.63067 0.00016 0.00007 -0.00002 0.00004 2.63072 R73 2.05731 0.00002 0.00004 0.00000 0.00004 2.05735 R74 2.65013 -0.00024 -0.00021 0.00122 0.00102 2.65115 R75 2.89140 -0.00060 -0.00080 0.00120 0.00040 2.89179 R76 2.07114 -0.00029 -0.00029 0.00021 -0.00008 2.07105 R77 2.91445 0.00016 -0.00013 0.00150 0.00137 2.91582 R78 2.90783 0.00076 0.00045 -0.00548 -0.00503 2.90280 R79 2.07570 0.00000 0.00013 0.00085 0.00099 2.07669 R80 2.07207 -0.00019 -0.00016 0.00048 0.00032 2.07239 R81 2.07166 0.00001 -0.00019 0.00083 0.00065 2.07231 R82 2.07317 -0.00030 -0.00033 0.00085 0.00052 2.07369 R83 2.07332 0.00018 0.00007 0.00053 0.00059 2.07391 R84 2.07628 -0.00007 0.00003 0.00014 0.00017 2.07644 R85 2.06778 -0.00098 -0.00062 0.00168 0.00106 2.06884 R86 2.90900 -0.00008 -0.00035 0.00150 0.00115 2.91014 R87 2.91812 -0.00017 -0.00024 0.00037 0.00013 2.91825 R88 2.67410 -0.00067 -0.00033 0.00057 0.00024 2.67435 R89 2.67960 0.00145 0.00036 -0.00364 -0.00328 2.67631 R90 2.65230 0.00027 0.00099 -0.00110 -0.00011 2.65219 R91 2.88111 -0.00015 0.00032 0.00094 0.00126 2.88237 R92 2.05773 -0.00003 -0.00013 0.00039 0.00027 2.05800 R93 2.62879 -0.00038 -0.00071 0.00105 0.00033 2.62912 R94 2.05787 0.00003 0.00008 -0.00031 -0.00023 2.05764 R95 2.63472 0.00026 0.00037 -0.00107 -0.00070 2.63403 R96 2.05451 -0.00007 0.00015 -0.00006 0.00009 2.05459 R97 2.64858 -0.00015 -0.00087 0.00199 0.00112 2.64970 R98 2.88619 0.00023 -0.00122 0.00186 0.00064 2.88683 R99 2.06008 0.00011 -0.00032 0.00042 0.00010 2.06018 R100 2.90970 0.00001 -0.00006 0.00040 0.00033 2.91004 R101 2.91440 0.00003 0.00007 0.00046 0.00053 2.91493 R102 2.07581 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0.00011 -0.00203 -0.05488 D248 3.07589 0.00052 0.00009 -0.00750 -0.00741 3.06848 D249 -0.01660 -0.00003 -0.01349 0.01169 -0.00180 -0.01840 D250 -2.07289 0.00020 -0.01309 0.01024 -0.00286 -2.07575 D251 2.03001 -0.00017 -0.01545 0.01678 0.00132 2.03134 D252 -3.11686 -0.00036 -0.01077 0.01259 0.00182 -3.11505 D253 1.11003 -0.00013 -0.01038 0.01114 0.00076 1.11079 D254 -1.07025 -0.00049 -0.01274 0.01767 0.00494 -1.06531 D255 -3.14085 -0.00016 -0.00219 0.00426 0.00207 -3.13878 D256 -0.00957 -0.00012 -0.00326 0.00214 -0.00111 -0.01068 D257 -0.01223 0.00012 0.00006 -0.00342 -0.00336 -0.01559 D258 3.11906 0.00015 -0.00100 -0.00554 -0.00654 3.11252 D259 -3.12747 0.00012 0.00383 -0.00365 0.00017 -3.12730 D260 0.02677 -0.00015 -0.00017 0.00451 0.00434 0.03112 D261 0.00383 0.00015 0.00277 -0.00577 -0.00301 0.00082 D262 -3.12512 -0.00012 -0.00123 0.00239 0.00116 -3.12395 D263 -0.00692 0.00027 0.00407 -0.00633 -0.00227 -0.00919 D264 -3.10017 0.00040 0.00851 -0.00521 0.00329 -3.09689 D265 -3.13581 0.00001 0.00006 0.00185 0.00190 -3.13391 D266 0.05412 0.00014 0.00449 0.00297 0.00746 0.06158 D267 0.60752 -0.00004 0.01858 -0.01363 0.00495 0.61247 D268 -1.41613 -0.00051 0.01747 -0.00907 0.00840 -1.40773 D269 2.67716 0.00021 0.02060 -0.01380 0.00680 2.68395 D270 -2.58373 -0.00021 0.01407 -0.01472 -0.00065 -2.58437 D271 1.67580 -0.00068 0.01296 -0.01016 0.00281 1.67861 D272 -0.51409 0.00004 0.01609 -0.01490 0.00120 -0.51289 D273 -1.06365 -0.00015 0.00241 -0.01176 -0.00935 -1.07299 D274 3.13372 -0.00016 0.00223 -0.01052 -0.00829 3.12543 D275 1.04375 -0.00014 0.00257 -0.01219 -0.00962 1.03413 D276 -3.13877 0.00006 0.00246 -0.01346 -0.01100 3.13341 D277 1.05860 0.00005 0.00228 -0.01222 -0.00995 1.04865 D278 -1.03137 0.00008 0.00262 -0.01389 -0.01127 -1.04264 D279 1.11361 0.00012 0.00350 -0.01511 -0.01161 1.10200 D280 -0.97221 0.00011 0.00332 -0.01387 -0.01056 -0.98277 D281 -3.06218 0.00013 0.00366 -0.01554 -0.01188 -3.07406 D282 -0.97291 -0.00005 -0.00364 0.01167 0.00803 -0.96488 D283 -3.06744 -0.00005 -0.00353 0.00973 0.00620 -3.06123 D284 1.12502 -0.00005 -0.00394 0.01201 0.00807 1.13309 D285 1.08966 -0.00003 -0.00458 0.01515 0.01057 1.10023 D286 -1.00487 -0.00004 -0.00447 0.01322 0.00874 -0.99612 D287 -3.09560 -0.00003 -0.00488 0.01549 0.01061 -3.08499 D288 3.11686 0.00007 -0.00497 0.01492 0.00995 3.12681 D289 1.02233 0.00006 -0.00487 0.01299 0.00812 1.03045 D290 -1.06840 0.00007 -0.00527 0.01526 0.00999 -1.05841 D291 -1.09985 -0.00019 -0.00557 0.00422 -0.00134 -1.10119 D292 3.08554 -0.00004 -0.00428 0.00207 -0.00221 3.08332 D293 0.98500 -0.00017 -0.00499 0.00266 -0.00233 0.98267 D294 -3.13293 -0.00016 -0.00524 0.00837 0.00313 -3.12981 D295 1.05245 -0.00001 -0.00396 0.00621 0.00226 1.05471 D296 -1.04809 -0.00015 -0.00466 0.00680 0.00214 -1.04595 D297 1.12551 -0.00002 -0.00706 0.00589 -0.00117 1.12434 D298 -0.97228 0.00013 -0.00578 0.00373 -0.00204 -0.97433 D299 -3.07283 0.00000 -0.00648 0.00432 -0.00216 -3.07498 D300 -0.90987 -0.00006 -0.00055 -0.01460 -0.01515 -0.92502 D301 -3.00697 -0.00001 -0.00010 -0.01595 -0.01604 -3.02301 D302 1.19965 0.00011 0.00072 -0.01832 -0.01760 1.18205 D303 1.17072 -0.00007 0.00001 -0.01651 -0.01650 1.15422 D304 -0.92638 -0.00002 0.00046 -0.01785 -0.01739 -0.94377 D305 -3.00294 0.00010 0.00127 -0.02023 -0.01896 -3.02189 D306 -3.08486 0.00000 0.00163 -0.01633 -0.01470 -3.09956 D307 1.10122 0.00004 0.00208 -0.01768 -0.01559 1.08563 D308 -0.97534 0.00017 0.00290 -0.02005 -0.01715 -0.99249 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 1.339073 0.001800 NO RMS Displacement 0.225829 0.001200 NO Predicted change in Energy=-2.000927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 20:17:02 2017, MaxMem= 2147483648 cpu: 118.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 5.09D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.892155 -0.351753 0.759732 2 33 0 -1.871624 0.066031 0.730676 3 32 0 -0.010946 -0.492981 -0.849124 4 6 0 3.470746 -1.496667 0.324063 5 6 0 3.385847 -2.704050 -0.415430 6 6 0 4.573099 -3.356717 -0.774021 7 1 0 4.515321 -4.272016 -1.360003 8 6 0 5.818779 -2.866996 -0.385637 9 1 0 6.728569 -3.385291 -0.684656 10 6 0 5.886061 -1.734578 0.419911 11 1 0 6.852051 -1.374220 0.769888 12 6 0 4.727501 -1.043411 0.803433 13 6 0 2.066166 -3.349044 -0.832026 14 1 0 1.248475 -2.832251 -0.316518 15 6 0 1.978127 -4.824702 -0.393914 16 1 0 2.701462 -5.451030 -0.933204 17 1 0 0.972617 -5.209534 -0.611360 18 1 0 2.168632 -4.927938 0.681928 19 6 0 1.815205 -3.234477 -2.350411 20 1 0 1.776255 -2.192097 -2.686516 21 1 0 0.860111 -3.709931 -2.612226 22 1 0 2.618798 -3.740951 -2.902979 23 6 0 4.907652 0.132738 1.766021 24 1 0 3.921779 0.514403 2.051423 25 6 0 5.679632 1.297174 1.118610 26 1 0 6.699761 0.978664 0.860674 27 1 0 5.750875 2.139133 1.819854 28 1 0 5.183817 1.649124 0.207348 29 6 0 5.588981 -0.322753 3.072969 30 1 0 5.025627 -1.137269 3.545862 31 1 0 5.646695 0.518751 3.777474 32 1 0 6.610550 -0.676561 2.883969 33 6 0 2.553144 1.403075 0.035002 34 6 0 2.971850 1.557404 -1.312960 35 6 0 3.330077 2.835754 -1.763666 36 1 0 3.664741 2.952827 -2.793004 37 6 0 3.257592 3.950224 -0.927914 38 1 0 3.520949 4.937421 -1.304618 39 6 0 2.847572 3.787146 0.391070 40 1 0 2.790039 4.647773 1.056049 41 6 0 2.514003 2.522242 0.897430 42 6 0 3.102092 0.407935 -2.307044 43 1 0 2.699458 -0.491885 -1.842504 44 6 0 4.583711 0.132809 -2.630368 45 1 0 5.042200 1.022131 -3.085693 46 1 0 4.672008 -0.705378 -3.334950 47 1 0 5.137356 -0.122123 -1.722338 48 6 0 2.302157 0.637208 -3.600890 49 1 0 1.231725 0.743368 -3.387412 50 1 0 2.440957 -0.216565 -4.277692 51 1 0 2.643027 1.539851 -4.125078 52 6 0 2.110800 2.461345 2.368335 53 1 0 2.084137 1.413582 2.688156 54 6 0 0.692826 3.039565 2.550970 55 1 0 0.664876 4.085970 2.213349 56 1 0 0.387853 3.000195 3.606109 57 1 0 -0.041602 2.476963 1.960527 58 6 0 3.135374 3.168860 3.277197 59 1 0 4.137897 2.748019 3.126406 60 1 0 2.854251 3.047283 4.331721 61 1 0 3.182287 4.244880 3.063027 62 6 0 -3.057423 1.588378 0.166783 63 6 0 -2.622295 2.664675 -0.644523 64 6 0 -3.569078 3.587281 -1.114378 65 1 0 -3.236837 4.394593 -1.764667 66 6 0 -4.910921 3.497342 -0.756842 67 1 0 -5.632452 4.218261 -1.138585 68 6 0 -5.313906 2.493063 0.118950 69 1 0 -6.352923 2.441938 0.440043 70 6 0 -4.408635 1.537831 0.604977 71 6 0 -1.171753 2.898602 -1.049425 72 1 0 -0.528611 2.210661 -0.488869 73 6 0 -0.715085 4.330150 -0.698804 74 1 0 -1.213308 5.069443 -1.341363 75 1 0 0.368866 4.417398 -0.840588 76 1 0 -0.951142 4.571693 0.344514 77 6 0 -0.943394 2.620527 -2.542781 78 1 0 -1.158041 1.572779 -2.788387 79 1 0 0.101996 2.830676 -2.802447 80 1 0 -1.594243 3.258964 -3.156107 81 6 0 -4.948892 0.530882 1.622773 82 1 0 -4.143197 -0.144806 1.927480 83 6 0 -3.032459 -1.452929 0.089445 84 6 0 -3.532172 -1.518377 -1.232979 85 6 0 -4.359270 -2.595518 -1.587134 86 1 0 -4.754859 -2.642024 -2.600727 87 6 0 -4.662471 -3.606918 -0.681167 88 1 0 -5.304249 -4.435248 -0.977133 89 6 0 -4.124866 -3.559920 0.603993 90 1 0 -4.352718 -4.358626 1.305601 91 6 0 -3.313427 -2.491196 1.010752 92 6 0 -3.188016 -0.520294 -2.333835 93 1 0 -2.523067 0.238260 -1.920349 94 6 0 -4.429271 0.220463 -2.864812 95 1 0 -5.145330 -0.485227 -3.307081 96 1 0 -4.131227 0.937852 -3.641481 97 1 0 -4.928407 0.768448 -2.058924 98 6 0 -2.428391 -1.214146 -3.483135 99 1 0 -1.533823 -1.730714 -3.107278 100 1 0 -2.116075 -0.469116 -4.228050 101 1 0 -3.064247 -1.955699 -3.985145 102 6 0 -2.695623 -2.505952 2.407822 103 1 0 -2.618460 -1.464076 2.748815 104 6 0 -1.255857 -3.058251 2.324196 105 1 0 -1.272887 -4.099761 1.974456 106 1 0 -0.765440 -3.024998 3.307147 107 1 0 -0.660032 -2.466335 1.615414 108 6 0 -3.519691 -3.260762 3.464216 109 1 0 -4.553978 -2.895592 3.492237 110 1 0 -3.069407 -3.119580 4.455434 111 1 0 -3.543642 -4.340468 3.262351 112 6 0 -6.081150 -0.336107 1.041509 113 1 0 -6.434530 -1.051054 1.796465 114 1 0 -5.735774 -0.897806 0.167398 115 1 0 -6.932066 0.290483 0.742149 116 6 0 -5.408678 1.257473 2.905515 117 1 0 -4.591403 1.854118 3.331222 118 1 0 -5.737416 0.524838 3.655690 119 1 0 -6.249499 1.931365 2.695175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754955 0.0414944 0.0361188 Leave Link 202 at Sat Oct 7 20:17:03 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10962.2028958513 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3351555606 Hartrees. Nuclear repulsion after empirical dispersion term = 10961.8677402907 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 20:17:03 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.63D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8672615620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1617 1619 1619 1620 1620 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 20:24:21 2017, MaxMem= 2147483648 cpu: 3502.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 20:24:21 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.002151 -0.006282 0.016213 Ang= 2.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25738650795 Leave Link 401 at Sat Oct 7 20:25:03 2017, MaxMem= 2147483648 cpu: 334.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.09618083824 DIIS: error= 4.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.09618083824 IErMin= 1 ErrMin= 4.42D-03 ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-01 BMatP= 3.27D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.434 Goal= None Shift= 0.000 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=1.85D-02 OVMax= 5.02D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.77D-04 CP: 9.98D-01 E= -8421.22248906258 Delta-E= -0.126308224339 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22248906258 IErMin= 2 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-03 BMatP= 3.27D-01 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.126D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D-01 0.987D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.03D-05 MaxDP=2.34D-02 DE=-1.26D-01 OVMax= 4.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.96D-05 CP: 9.98D-01 9.60D-01 E= -8421.21485216553 Delta-E= 0.007636897051 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22248906258 IErMin= 2 ErrMin= 4.50D-04 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-02 BMatP= 4.31D-03 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: -0.145D-02 0.730D+00 0.271D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.320D-03 0.794D+00 0.206D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=1.56D-02 DE= 7.64D-03 OVMax= 2.96D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.77D-05 CP: 9.98D-01 9.80D-01 4.74D-01 E= -8421.22341078315 Delta-E= -0.008558617625 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22341078315 IErMin= 4 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 4.31D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.150D-02 0.410D+00 0.476D-01 0.543D+00 Coeff-En: 0.000D+00 0.283D+00 0.000D+00 0.717D+00 Coeff: -0.150D-02 0.410D+00 0.475D-01 0.544D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=3.08D-03 DE=-8.56D-03 OVMax= 1.48D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.98D-01 9.88D-01 3.29D-01 6.09D-01 E= -8421.22375080519 Delta-E= -0.000340022038 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22375080519 IErMin= 5 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.972D-03 0.238D+00 0.481D-02 0.432D+00 0.327D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.967D-01 0.903D+00 Coeff: -0.971D-03 0.237D+00 0.480D-02 0.431D+00 0.328D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.00D-03 DE=-3.40D-04 OVMax= 1.61D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.37D-06 CP: 9.98D-01 9.89D-01 3.17D-01 7.99D-01 2.13D-01 E= -8421.22380696450 Delta-E= -0.000056159311 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22380696450 IErMin= 6 ErrMin= 6.68D-05 ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 2.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.107D+00-0.866D-02 0.252D+00 0.298D+00 0.351D+00 Coeff: -0.472D-03 0.107D+00-0.866D-02 0.252D+00 0.298D+00 0.351D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=1.33D-03 DE=-5.62D-05 OVMax= 7.34D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.94D-06 CP: 9.98D-01 9.89D-01 3.23D-01 7.18D-01 5.14D-01 CP: 4.99D-01 E= -8421.22382637232 Delta-E= -0.000019407824 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22382637232 IErMin= 7 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-06 BMatP= 6.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.336D-01-0.766D-02 0.105D+00 0.160D+00 0.276D+00 Coeff-Com: 0.433D+00 Coeff: -0.169D-03 0.336D-01-0.766D-02 0.105D+00 0.160D+00 0.276D+00 Coeff: 0.433D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.93D-04 DE=-1.94D-05 OVMax= 1.63D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.22512985447 Delta-E= -0.001303482146 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22512985447 IErMin= 1 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.93D-04 DE=-1.30D-03 OVMax= 1.82D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -8421.22513723476 Delta-E= -0.000007380288 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22513723476 IErMin= 2 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D+00 0.777D+00 Coeff: 0.223D+00 0.777D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=8.19D-04 DE=-7.38D-06 OVMax= 3.47D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 1.03D+00 E= -8421.22512576200 Delta-E= 0.000011472759 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22513723476 IErMin= 2 ErrMin= 3.88D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01 0.680D+00 0.302D+00 Coeff: 0.177D-01 0.680D+00 0.302D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=7.15D-04 DE= 1.15D-05 OVMax= 3.79D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.04D+00 2.97D-01 E= -8421.22513925816 Delta-E= -0.000013496167 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22513925816 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.470D+00 0.230D+00 0.304D+00 Coeff: -0.396D-02 0.470D+00 0.230D+00 0.304D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.96D-04 DE=-1.35D-05 OVMax= 1.66D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.60D-07 CP: 1.00D+00 1.04D+00 4.83D-01 5.88D-01 E= -8421.22513991940 Delta-E= -0.000000661232 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22513991940 IErMin= 5 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.255D+00 0.130D+00 0.268D+00 0.353D+00 Coeff: -0.692D-02 0.255D+00 0.130D+00 0.268D+00 0.353D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=1.25D-04 DE=-6.61D-07 OVMax= 6.64D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.04D+00 4.21D-01 7.34D-01 6.45D-01 E= -8421.22514009146 Delta-E= -0.000000172065 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22514009146 IErMin= 6 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.678D-01 0.374D-01 0.126D+00 0.283D+00 0.489D+00 Coeff: -0.351D-02 0.678D-01 0.374D-01 0.126D+00 0.283D+00 0.489D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=3.96D-05 DE=-1.72D-07 OVMax= 1.14D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.05D+00 4.32D-01 7.27D-01 7.32D-01 CP: 8.51D-01 E= -8421.22514010828 Delta-E= -0.000000016822 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22514010828 IErMin= 7 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02-0.176D-02 0.125D-02 0.346D-01 0.139D+00 0.363D+00 Coeff-Com: 0.465D+00 Coeff: -0.106D-02-0.176D-02 0.125D-02 0.346D-01 0.139D+00 0.363D+00 Coeff: 0.465D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.56D-05 DE=-1.68D-08 OVMax= 2.25D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.05D+00 4.33D-01 7.36D-01 7.51D-01 CP: 9.76D-01 8.45D-01 E= -8421.22514011124 Delta-E= -0.000000002954 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22514011124 IErMin= 8 ErrMin= 4.83D-07 ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04-0.142D-01-0.606D-02-0.263D-02 0.388D-01 0.143D+00 Coeff-Com: 0.313D+00 0.528D+00 Coeff: -0.683D-04-0.142D-01-0.606D-02-0.263D-02 0.388D-01 0.143D+00 Coeff: 0.313D+00 0.528D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=7.82D-06 DE=-2.95D-09 OVMax= 9.78D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.05D+00 4.35D-01 7.42D-01 7.60D-01 CP: 9.76D-01 8.67D-01 9.02D-01 E= -8421.22514011224 Delta-E= -0.000000001004 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22514011224 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.923D-02-0.420D-02-0.923D-02-0.175D-02 0.206D-01 Coeff-Com: 0.124D+00 0.368D+00 0.512D+00 Coeff: 0.147D-03-0.923D-02-0.420D-02-0.923D-02-0.175D-02 0.206D-01 Coeff: 0.124D+00 0.368D+00 0.512D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.99D-06 DE=-1.00D-09 OVMax= 5.97D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 9.58D-09 CP: 1.00D+00 1.05D+00 4.36D-01 7.44D-01 7.62D-01 CP: 9.71D-01 8.80D-01 9.81D-01 1.01D+00 E= -8421.22514011110 Delta-E= 0.000000001139 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22514011224 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.203D-02-0.102D-02-0.633D-02-0.140D-01-0.332D-01 Coeff-Com: -0.134D-01 0.885D-01 0.376D+00 0.606D+00 Coeff: 0.131D-03-0.203D-02-0.102D-02-0.633D-02-0.140D-01-0.332D-01 Coeff: -0.134D-01 0.885D-01 0.376D+00 0.606D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=1.05D-06 DE= 1.14D-09 OVMax= 3.54D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 4.70D-09 CP: 1.00D+00 1.05D+00 4.36D-01 7.44D-01 7.63D-01 CP: 9.75D-01 8.90D-01 1.02D+00 1.18D+00 1.03D+00 E= -8421.22514011256 Delta-E= -0.000000001455 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22514011256 IErMin=11 ErrMin= 5.73D-08 ErrMax= 5.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04 0.153D-02 0.621D-03-0.143D-02-0.850D-02-0.288D-01 Coeff-Com: -0.502D-01-0.603D-01 0.901D-01 0.408D+00 0.649D+00 Coeff: 0.530D-04 0.153D-02 0.621D-03-0.143D-02-0.850D-02-0.288D-01 Coeff: -0.502D-01-0.603D-01 0.901D-01 0.408D+00 0.649D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.17D-09 MaxDP=7.28D-07 DE=-1.46D-09 OVMax= 2.18D-06 SCF Done: E(UB97D) = -8421.22514011 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403814786107D+03 PE=-4.193092107177D+04 EE= 1.414401340526D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sat Oct 7 20:43:24 2017, MaxMem= 2147483648 cpu: 8738.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 20:43:26 2017, MaxMem= 2147483648 cpu: 14.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 20:43:26 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 20:45:21 2017, MaxMem= 2147483648 cpu: 921.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.95808740D-01 3.10885405D-02-6.25364779D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000105064 -0.001205274 0.002437638 2 33 0.000398120 -0.000410922 -0.001219016 3 32 0.001106984 0.000057243 0.000428578 4 6 -0.000255835 0.000110905 -0.000865517 5 6 0.000839033 -0.000276105 0.000888052 6 6 -0.000769457 -0.000150144 -0.000476564 7 1 0.000134134 -0.000005736 -0.000185812 8 6 0.000085899 0.000867703 -0.000434891 9 1 -0.000029867 -0.000081308 0.000019910 10 6 0.000393738 -0.000309861 0.000140876 11 1 0.000020194 0.000243475 -0.000144738 12 6 -0.000912659 0.000097026 0.000511739 13 6 0.000091070 -0.000169835 -0.000591410 14 1 0.000175019 -0.000113833 -0.000373142 15 6 0.000153558 0.000402637 0.000567172 16 1 -0.000124592 -0.000323696 0.000115595 17 1 -0.000051713 0.000126433 0.000119131 18 1 -0.000063067 0.000004976 -0.000011660 19 6 -0.000576254 0.000394564 0.000391264 20 1 -0.000189413 -0.000677644 0.000592723 21 1 0.000016063 0.000040607 0.000118278 22 1 0.000114772 -0.000040341 -0.000231072 23 6 0.000859964 -0.000836180 -0.001110541 24 1 -0.000985399 0.000761042 -0.000272615 25 6 -0.001695719 0.000118578 -0.001039196 26 1 0.000102592 -0.000219847 0.000107686 27 1 -0.000684191 0.000086375 -0.000266687 28 1 -0.000618759 0.000429916 0.000996425 29 6 0.000324723 -0.000466237 0.000392020 30 1 -0.000063887 0.000126556 -0.000064492 31 1 0.000042476 0.000020082 -0.000147147 32 1 -0.000104835 0.000099836 -0.000039380 33 6 0.000649345 0.001568672 -0.000705142 34 6 0.000367689 -0.000610398 -0.000285815 35 6 0.000702620 -0.000336936 0.000527157 36 1 -0.000015558 -0.000399154 0.000242790 37 6 0.000035444 0.000247682 -0.000759681 38 1 -0.000119336 -0.000039768 -0.000005747 39 6 -0.000776390 -0.000064594 -0.000617513 40 1 -0.000191582 -0.000265087 -0.002163636 41 6 0.000860004 -0.002663325 -0.000038044 42 6 -0.000272284 0.000793936 0.000400321 43 1 -0.000987746 0.000130219 -0.000283900 44 6 0.000038690 -0.000469874 0.000266461 45 1 -0.000538247 0.000564776 -0.000273953 46 1 0.000399571 -0.000193208 0.000018395 47 1 -0.000747744 -0.000119132 0.000449391 48 6 0.000633067 -0.001046707 -0.000228821 49 1 0.000585831 -0.000434860 0.000398150 50 1 0.000107347 0.000352448 -0.000001800 51 1 0.000291590 0.000073205 -0.000265614 52 6 0.001100709 0.000355293 0.000041667 53 1 0.000807125 0.001454949 -0.000498767 54 6 0.000400620 -0.000682543 0.000308261 55 1 -0.000020623 0.000930334 0.000975273 56 1 -0.000243570 -0.000372221 -0.000001727 57 1 -0.000476083 0.000366215 -0.000391099 58 6 0.000286408 -0.000254187 0.000159212 59 1 0.000893932 -0.000176764 0.000838759 60 1 0.000073254 0.000299713 -0.000015642 61 1 -0.000339993 0.000342044 0.001213183 62 6 0.001039633 0.001412501 -0.001492903 63 6 -0.000120912 0.000334013 -0.000807135 64 6 0.000340481 -0.000190585 0.000402069 65 1 0.000291344 0.000345408 0.000082875 66 6 -0.000210941 0.000051606 0.000014256 67 1 -0.000027417 0.000087438 0.000029666 68 6 -0.000085811 0.000335553 0.000468208 69 1 0.000019272 -0.000028806 0.000153171 70 6 0.000338418 0.000390390 -0.000717247 71 6 -0.000266150 -0.000359617 0.001688205 72 1 0.000017497 -0.000386665 0.000793058 73 6 -0.000554981 0.000114151 0.000413278 74 1 -0.000633147 -0.000073190 0.000260994 75 1 -0.000021250 -0.000024639 -0.000412871 76 1 -0.000206678 -0.000000419 0.000246552 77 6 -0.000544677 0.000119411 -0.001280604 78 1 -0.000501767 -0.000802485 -0.000393607 79 1 -0.000278967 0.000580194 -0.000682715 80 1 -0.000055740 -0.000124197 0.000104837 81 6 -0.000068920 -0.000652707 0.000745828 82 1 0.001047577 -0.000855146 -0.000300815 83 6 -0.001967296 -0.000311864 -0.001188430 84 6 -0.000215792 -0.000732567 -0.000186626 85 6 0.000038842 0.000972883 -0.000256847 86 1 0.000065047 -0.000084003 0.000164819 87 6 -0.000204945 -0.000532128 -0.000416593 88 1 0.000085302 0.000089758 0.000028425 89 6 0.000679515 -0.000693055 0.000774271 90 1 -0.000053815 -0.000025834 -0.000390461 91 6 0.000159496 0.002319987 0.000836749 92 6 0.000876078 0.000177444 0.000185902 93 1 0.000383856 -0.000264457 0.000189926 94 6 -0.000188250 0.000013638 0.000429749 95 1 0.000158486 0.000166924 -0.000179845 96 1 0.000120334 0.000016163 0.000124652 97 1 0.000079939 -0.000249353 0.000228134 98 6 -0.000251972 -0.000198400 0.000006527 99 1 0.000109448 -0.000066661 -0.000082689 100 1 -0.000138032 0.000085015 -0.000068406 101 1 0.000054571 -0.000039469 0.000057559 102 6 0.000180788 0.000541716 -0.000082984 103 1 0.000224108 -0.000439927 0.000549302 104 6 0.000251176 0.000025185 -0.000117710 105 1 -0.000181282 0.000049908 -0.000151541 106 1 0.000124802 -0.000143813 -0.000011412 107 1 -0.000742023 0.000948347 0.000361720 108 6 -0.000641584 0.000246499 -0.000373183 109 1 0.000394486 -0.000002597 0.000212906 110 1 -0.000005777 -0.000143509 -0.000130245 111 1 -0.000347329 -0.000166601 0.000402253 112 6 -0.000273912 0.000177962 0.000009878 113 1 -0.000025902 0.000000232 0.000136886 114 1 0.000033241 -0.000030574 0.000248953 115 1 0.000215188 0.000033518 0.000012480 116 6 0.000066903 -0.000002772 -0.000195367 117 1 0.000023746 -0.000027860 0.000022103 118 1 -0.000050574 0.000072571 -0.000040831 119 1 0.000104424 -0.000106231 -0.000080447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663325 RMS 0.000549787 Leave Link 716 at Sat Oct 7 20:45:21 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012874420 RMS 0.001409463 Search for a local minimum. Step number 62 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14095D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 49 48 51 50 54 55 53 56 57 60 61 62 59 DE= 9.51D-04 DEPred=-2.00D-04 R=-4.75D+00 Trust test=-4.75D+00 RLast= 8.10D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 ITU= 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 ITU= 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66863. Iteration 1 RMS(Cart)= 0.18483383 RMS(Int)= 0.00433683 Iteration 2 RMS(Cart)= 0.01316404 RMS(Int)= 0.00005638 Iteration 3 RMS(Cart)= 0.00009367 RMS(Int)= 0.00001778 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001778 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71681 0.00073 0.02764 0.00000 0.02764 4.74445 R2 3.77595 0.00379 0.00289 0.00000 0.00289 3.77884 R3 3.79904 0.00037 0.00006 0.00000 0.00006 3.79909 R4 4.73201 -0.00132 -0.00559 0.00000 -0.00559 4.72642 R5 3.79907 -0.00035 -0.00107 0.00000 -0.00107 3.79800 R6 3.81048 0.00057 -0.00331 0.00000 -0.00331 3.80717 R7 2.68037 -0.00003 -0.00097 0.00000 -0.00098 2.67939 R8 2.68226 0.00362 0.00012 0.00000 0.00011 2.68237 R9 2.64840 -0.00017 0.00149 0.00000 0.00149 2.64989 R10 2.88524 -0.00072 -0.00019 0.00000 -0.00019 2.88505 R11 2.05667 0.00009 -0.00008 0.00000 -0.00008 2.05659 R12 2.63370 -0.00195 -0.00065 0.00000 -0.00065 2.63306 R13 2.05777 0.00000 -0.00003 0.00000 -0.00003 2.05774 R14 2.62924 -0.00018 0.00077 0.00000 0.00078 2.63001 R15 2.05753 -0.00019 -0.00015 0.00000 -0.00015 2.05737 R16 2.65038 0.00076 -0.00062 0.00000 -0.00062 2.64976 R17 2.89218 -0.00115 -0.00152 0.00000 -0.00152 2.89066 R18 2.07134 -0.00002 0.00041 0.00000 0.00041 2.07174 R19 2.91365 0.00041 0.00041 0.00000 0.00041 2.91406 R20 2.91631 -0.00097 -0.00164 0.00000 -0.00164 2.91466 R21 2.07555 -0.00010 -0.00034 0.00000 -0.00034 2.07521 R22 2.07563 0.00000 -0.00015 0.00000 -0.00015 2.07548 R23 2.07387 0.00001 0.00003 0.00000 0.00003 2.07389 R24 2.07099 0.00044 0.00086 0.00000 0.00086 2.07185 R25 2.07596 0.00001 -0.00002 0.00000 -0.00002 2.07594 R26 2.07664 0.00002 -0.00008 0.00000 -0.00008 2.07656 R27 2.06929 -0.00111 -0.00038 0.00000 -0.00038 2.06891 R28 2.90981 0.00060 -0.00062 0.00000 -0.00062 2.90919 R29 2.91520 -0.00003 0.00035 0.00000 0.00035 2.91555 R30 2.07753 -0.00014 -0.00072 0.00000 -0.00072 2.07681 R31 2.07501 -0.00030 0.00039 0.00000 0.00039 2.07540 R32 2.07018 -0.00125 -0.00113 0.00000 -0.00113 2.06905 R33 2.07391 0.00007 0.00024 0.00000 0.00024 2.07416 R34 2.07680 -0.00011 -0.00021 0.00000 -0.00021 2.07659 R35 2.07397 0.00012 0.00049 0.00000 0.00049 2.07446 R36 2.68323 0.00002 -0.00013 0.00000 -0.00011 2.68312 R37 2.67104 0.00118 0.00504 0.00000 0.00507 2.67611 R38 2.64942 0.00009 0.00011 0.00000 0.00009 2.64951 R39 2.88234 -0.00043 -0.00089 0.00000 -0.00089 2.88145 R40 2.05732 -0.00014 0.00017 0.00000 0.00017 2.05749 R41 2.63600 -0.00107 -0.00176 0.00000 -0.00180 2.63420 R42 2.05782 0.00004 -0.00004 0.00000 -0.00004 2.05778 R43 2.62830 0.00001 0.00049 0.00000 0.00047 2.62878 R44 2.05814 -0.00127 -0.00044 0.00000 -0.00044 2.05770 R45 2.65077 0.00160 -0.00139 0.00000 -0.00136 2.64941 R46 2.88444 0.00339 0.00261 0.00000 0.00261 2.88705 R47 2.05936 -0.00015 -0.00048 0.00000 -0.00048 2.05888 R48 2.91253 0.00073 -0.00160 0.00000 -0.00160 2.91093 R49 2.90705 0.00108 0.00327 0.00000 0.00327 2.91031 R50 2.07735 -0.00029 -0.00033 0.00000 -0.00033 2.07702 R51 2.07594 -0.00023 -0.00020 0.00000 -0.00020 2.07574 R52 2.06667 0.00077 0.00106 0.00000 0.00106 2.06772 R53 2.07239 0.00060 0.00017 0.00000 0.00017 2.07256 R54 2.07548 0.00022 0.00069 0.00000 0.00069 2.07617 R55 2.07503 0.00002 0.00012 0.00000 0.00012 2.07514 R56 2.07078 0.00111 0.00175 0.00000 0.00175 2.07253 R57 2.91431 -0.00023 -0.00014 0.00000 -0.00014 2.91417 R58 2.91310 0.00068 0.00073 0.00000 0.00073 2.91383 R59 2.07847 -0.00112 -0.00143 0.00000 -0.00143 2.07704 R60 2.07687 -0.00011 -0.00053 0.00000 -0.00053 2.07634 R61 2.07399 0.00017 -0.00131 0.00000 -0.00131 2.07269 R62 2.07431 -0.00105 -0.00005 0.00000 -0.00005 2.07426 R63 2.07512 0.00006 0.00071 0.00000 0.00071 2.07582 R64 2.07516 -0.00056 0.00051 0.00000 0.00051 2.07567 R65 2.67646 -0.00005 0.00112 0.00000 0.00112 2.67758 R66 2.68603 0.00074 -0.00018 0.00000 -0.00018 2.68585 R67 2.65126 0.00005 -0.00004 0.00000 -0.00004 2.65122 R68 2.88004 0.00288 0.00206 0.00000 0.00206 2.88210 R69 2.05712 -0.00036 -0.00034 0.00000 -0.00034 2.05678 R70 2.62968 0.00028 0.00008 0.00000 0.00008 2.62976 R71 2.05803 -0.00007 -0.00013 0.00000 -0.00013 2.05790 R72 2.63072 0.00043 0.00002 0.00000 0.00002 2.63074 R73 2.05735 0.00005 -0.00001 0.00000 -0.00001 2.05734 R74 2.65115 -0.00039 -0.00110 0.00000 -0.00110 2.65005 R75 2.89179 -0.00056 -0.00143 0.00000 -0.00143 2.89036 R76 2.07105 0.00015 -0.00028 0.00000 -0.00028 2.07078 R77 2.91582 0.00026 -0.00132 0.00000 -0.00132 2.91450 R78 2.90280 0.00241 0.00480 0.00000 0.00480 2.90760 R79 2.07669 -0.00048 -0.00058 0.00000 -0.00058 2.07611 R80 2.07239 0.00009 -0.00058 0.00000 -0.00058 2.07180 R81 2.07231 0.00019 -0.00077 0.00000 -0.00077 2.07154 R82 2.07369 -0.00066 -0.00085 0.00000 -0.00085 2.07283 R83 2.07391 0.00018 -0.00040 0.00000 -0.00040 2.07351 R84 2.07644 -0.00004 -0.00008 0.00000 -0.00008 2.07637 R85 2.06884 -0.00136 -0.00157 0.00000 -0.00157 2.06727 R86 2.91014 -0.00008 -0.00138 0.00000 -0.00138 2.90876 R87 2.91825 -0.00018 -0.00061 0.00000 -0.00061 2.91764 R88 2.67435 -0.00018 -0.00077 0.00000 -0.00077 2.67358 R89 2.67631 0.00304 0.00433 0.00000 0.00432 2.68064 R90 2.65219 0.00034 0.00123 0.00000 0.00123 2.65342 R91 2.88237 -0.00040 -0.00089 0.00000 -0.00089 2.88148 R92 2.05800 -0.00013 -0.00032 0.00000 -0.00032 2.05768 R93 2.62912 -0.00050 -0.00135 0.00000 -0.00135 2.62777 R94 2.05764 0.00010 0.00027 0.00000 0.00027 2.05790 R95 2.63403 0.00026 0.00128 0.00000 0.00129 2.63531 R96 2.05459 -0.00026 -0.00007 0.00000 -0.00007 2.05452 R97 2.64970 -0.00029 -0.00192 0.00000 -0.00192 2.64778 R98 2.88683 0.00088 -0.00096 0.00000 -0.00096 2.88588 R99 2.06018 0.00011 -0.00044 0.00000 -0.00044 2.05974 R100 2.91004 -0.00001 -0.00044 0.00000 -0.00044 2.90960 R101 2.91493 0.00013 -0.00036 0.00000 -0.00036 2.91457 R102 2.07555 0.00028 0.00018 0.00000 0.00018 2.07573 R103 2.07586 -0.00010 -0.00006 0.00000 -0.00006 2.07579 R104 2.06913 0.00031 0.00046 0.00000 0.00046 2.06959 R105 2.07729 -0.00014 -0.00011 0.00000 -0.00011 2.07718 R106 2.07656 -0.00001 0.00004 0.00000 0.00004 2.07659 R107 2.07546 -0.00003 -0.00018 0.00000 -0.00018 2.07528 R108 2.07675 0.00064 0.00128 0.00000 0.00128 2.07804 R109 2.91836 0.00064 0.00120 0.00000 0.00120 2.91956 R110 2.90600 -0.00020 0.00006 0.00000 0.00006 2.90606 R111 2.07642 0.00013 0.00034 0.00000 0.00034 2.07676 R112 2.07681 -0.00006 -0.00009 0.00000 -0.00009 2.07672 R113 2.07676 -0.00058 -0.00075 0.00000 -0.00075 2.07600 R114 2.07344 0.00041 0.00067 0.00000 0.00067 2.07411 R115 2.07457 -0.00009 -0.00008 0.00000 -0.00008 2.07449 R116 2.07619 -0.00020 -0.00016 0.00000 -0.00016 2.07603 R117 2.07525 0.00008 0.00027 0.00000 0.00027 2.07552 R118 2.06911 -0.00023 -0.00006 0.00000 -0.00006 2.06905 R119 2.07551 0.00018 0.00044 0.00000 0.00044 2.07595 R120 2.07453 0.00002 0.00018 0.00000 0.00018 2.07471 R121 2.07662 0.00002 -0.00003 0.00000 -0.00003 2.07660 R122 2.07470 0.00015 0.00027 0.00000 0.00027 2.07497 A1 2.01462 -0.00528 0.00698 0.00000 0.00697 2.02159 A2 1.63856 -0.00293 -0.01022 0.00000 -0.01021 1.62835 A3 1.73331 0.00999 0.01321 0.00000 0.01321 1.74652 A4 2.01570 -0.00586 0.01295 0.00000 0.01300 2.02870 A5 1.62981 0.00103 0.01468 0.00000 0.01474 1.64455 A6 1.71294 0.00310 0.00558 0.00000 0.00565 1.71859 A7 1.71860 0.00282 -0.03341 0.00000 -0.03341 1.68519 A8 2.15812 -0.01018 -0.00640 0.00000 -0.00635 2.15177 A9 2.02962 0.01287 0.00631 0.00000 0.00636 2.03598 A10 2.09544 -0.00269 -0.00036 0.00000 -0.00034 2.09509 A11 2.07044 0.00279 0.00024 0.00000 0.00023 2.07067 A12 2.15747 -0.00143 0.00071 0.00000 0.00071 2.15818 A13 2.05519 -0.00136 -0.00090 0.00000 -0.00089 2.05431 A14 2.07653 0.00005 0.00013 0.00000 0.00013 2.07666 A15 2.12026 -0.00037 -0.00012 0.00000 -0.00013 2.12014 A16 2.08634 0.00032 0.00000 0.00000 0.00000 2.08634 A17 2.09785 0.00040 0.00087 0.00000 0.00086 2.09872 A18 2.08353 -0.00063 -0.00036 0.00000 -0.00035 2.08318 A19 2.10131 0.00023 -0.00048 0.00000 -0.00048 2.10083 A20 2.09253 -0.00113 -0.00076 0.00000 -0.00076 2.09178 A21 2.11703 0.00182 0.00018 0.00000 0.00018 2.11721 A22 2.07360 -0.00069 0.00058 0.00000 0.00058 2.07418 A23 2.07337 -0.00090 0.00044 0.00000 0.00043 2.07380 A24 2.16764 0.00613 -0.00301 0.00000 -0.00300 2.16464 A25 2.04145 -0.00522 0.00237 0.00000 0.00238 2.04382 A26 1.89367 0.00043 0.00230 0.00000 0.00230 1.89597 A27 1.95642 -0.00040 0.00217 0.00000 0.00216 1.95858 A28 1.95806 -0.00080 -0.00727 0.00000 -0.00726 1.95080 A29 1.84940 -0.00019 -0.00147 0.00000 -0.00147 1.84793 A30 1.88222 -0.00031 -0.00146 0.00000 -0.00146 1.88077 A31 1.91914 0.00128 0.00585 0.00000 0.00585 1.92499 A32 1.94836 -0.00041 0.00050 0.00000 0.00050 1.94886 A33 1.90853 0.00036 0.00131 0.00000 0.00131 1.90984 A34 1.93765 0.00000 -0.00129 0.00000 -0.00129 1.93636 A35 1.88167 0.00012 0.00015 0.00000 0.00015 1.88182 A36 1.88954 0.00005 -0.00048 0.00000 -0.00048 1.88906 A37 1.89656 -0.00011 -0.00018 0.00000 -0.00019 1.89637 A38 1.95858 -0.00122 -0.00722 0.00000 -0.00722 1.95136 A39 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0.00000 0.00883 -3.09072 D307 1.08563 -0.00002 0.00952 0.00000 0.00951 1.09515 D308 -0.99249 0.00022 0.01205 0.00000 0.01205 -0.98044 Item Value Threshold Converged? Maximum Force 0.012874 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 1.016745 0.001800 NO RMS Displacement 0.192118 0.001200 NO Predicted change in Energy=-8.163442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 20:45:22 2017, MaxMem= 2147483648 cpu: 7.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.20D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.888555 -0.391050 0.739378 2 33 0 -1.827849 0.025124 0.652284 3 32 0 0.018517 -0.570644 -0.926185 4 6 0 3.546524 -1.419939 0.302078 5 6 0 3.543521 -2.608852 -0.470479 6 6 0 4.772188 -3.195400 -0.806157 7 1 0 4.777432 -4.092868 -1.421723 8 6 0 5.979266 -2.661992 -0.359086 9 1 0 6.922361 -3.129114 -0.638536 10 6 0 5.965500 -1.550970 0.479001 11 1 0 6.900990 -1.159037 0.874662 12 6 0 4.763900 -0.923056 0.836814 13 6 0 2.271295 -3.299174 -0.955990 14 1 0 1.411918 -2.849304 -0.445105 15 6 0 2.243935 -4.796617 -0.588781 16 1 0 3.015418 -5.360764 -1.129608 17 1 0 1.267085 -5.220777 -0.857314 18 1 0 2.404892 -4.939665 0.487343 19 6 0 2.064864 -3.116662 -2.473550 20 1 0 1.997064 -2.058123 -2.750925 21 1 0 1.137868 -3.611755 -2.793475 22 1 0 2.905188 -3.560354 -3.025371 23 6 0 4.851473 0.230436 1.837658 24 1 0 3.838450 0.574623 2.069919 25 6 0 5.626126 1.436389 1.275890 26 1 0 6.666605 1.156085 1.059937 27 1 0 5.637598 2.252375 2.010876 28 1 0 5.166339 1.808003 0.354320 29 6 0 5.462370 -0.246783 3.171612 30 1 0 4.891214 -1.087730 3.585502 31 1 0 5.456810 0.575012 3.901109 32 1 0 6.501790 -0.572480 3.035240 33 6 0 2.432455 1.437743 0.105838 34 6 0 2.967588 1.673976 -1.187912 35 6 0 3.308381 2.985850 -1.546544 36 1 0 3.732455 3.165348 -2.533142 37 6 0 3.114884 4.054424 -0.672568 38 1 0 3.383886 5.065922 -0.973034 39 6 0 2.562656 3.816992 0.581942 40 1 0 2.391636 4.646468 1.266338 41 6 0 2.215982 2.521622 0.991158 42 6 0 3.215163 0.583734 -2.224780 43 1 0 2.846230 -0.360002 -1.824421 44 6 0 4.720104 0.404860 -2.500418 45 1 0 5.147616 1.329445 -2.913239 46 1 0 4.876726 -0.403384 -3.227583 47 1 0 5.256196 0.149517 -1.581363 48 6 0 2.450109 0.843045 -3.535989 49 1 0 1.368797 0.878710 -3.356111 50 1 0 2.657868 0.037472 -4.253583 51 1 0 2.758230 1.792358 -3.993955 52 6 0 1.612656 2.379209 2.387501 53 1 0 1.457385 1.314790 2.601367 54 6 0 0.233032 3.064437 2.459726 55 1 0 0.326457 4.142812 2.268806 56 1 0 -0.212221 2.925766 3.454602 57 1 0 -0.455407 2.647806 1.714419 58 6 0 2.565149 2.920831 3.472377 59 1 0 3.536243 2.410901 3.430173 60 1 0 2.132038 2.769916 4.470523 61 1 0 2.740001 3.996667 3.336425 62 6 0 -3.029832 1.532732 0.085091 63 6 0 -2.618378 2.587254 -0.767162 64 6 0 -3.578279 3.504207 -1.221135 65 1 0 -3.267878 4.293945 -1.902739 66 6 0 -4.906215 3.430371 -0.811604 67 1 0 -5.637530 4.146734 -1.182971 68 6 0 -5.281487 2.450177 0.102948 69 1 0 -6.306989 2.414753 0.466748 70 6 0 -4.362870 1.502650 0.577198 71 6 0 -1.182175 2.802624 -1.232988 72 1 0 -0.519489 2.135234 -0.670641 73 6 0 -0.703017 4.241407 -0.951975 74 1 0 -1.236417 4.966680 -1.581622 75 1 0 0.369544 4.317826 -1.165888 76 1 0 -0.867617 4.511609 0.097586 77 6 0 -1.015916 2.473488 -2.726783 78 1 0 -1.223020 1.415448 -2.928871 79 1 0 0.011619 2.690899 -3.044378 80 1 0 -1.705185 3.080907 -3.329473 81 6 0 -4.864342 0.533675 1.649124 82 1 0 -4.048339 -0.133413 1.942141 83 6 0 -3.001356 -1.515184 0.096206 84 6 0 -3.556832 -1.605115 -1.201873 85 6 0 -4.404864 -2.684315 -1.498087 86 1 0 -4.843827 -2.749744 -2.492411 87 6 0 -4.680869 -3.668944 -0.555760 88 1 0 -5.343519 -4.496749 -0.803848 89 6 0 -4.092082 -3.597089 0.706353 90 1 0 -4.299107 -4.378177 1.433717 91 6 0 -3.250899 -2.531713 1.053615 92 6 0 -3.252840 -0.630611 -2.334562 93 1 0 -2.584151 0.142598 -1.956365 94 6 0 -4.514224 0.088235 -2.847232 95 1 0 -5.241854 -0.632434 -3.244397 96 1 0 -4.245886 0.783493 -3.654219 97 1 0 -4.988614 0.659106 -2.041949 98 6 0 -2.512821 -1.344189 -3.484319 99 1 0 -1.598386 -1.830831 -3.116590 100 1 0 -2.234953 -0.617053 -4.259956 101 1 0 -3.147180 -2.113057 -3.945245 102 6 0 -2.573150 -2.521041 2.422080 103 1 0 -2.484285 -1.473108 2.743278 104 6 0 -1.138220 -3.078321 2.290451 105 1 0 -1.172353 -4.129242 1.970846 106 1 0 -0.608395 -3.020147 3.251493 107 1 0 -0.566741 -2.511239 1.542991 108 6 0 -3.345927 -3.261305 3.526489 109 1 0 -4.382660 -2.907010 3.592195 110 1 0 -2.855531 -3.093705 4.494232 111 1 0 -3.364278 -4.345242 3.348603 112 6 0 -6.019504 -0.350076 1.145266 113 1 0 -6.341679 -1.037755 1.938741 114 1 0 -5.709371 -0.942467 0.278271 115 1 0 -6.882262 0.266894 0.859252 116 6 0 -5.268958 1.306305 2.923133 117 1 0 -4.432562 1.913186 3.293933 118 1 0 -5.569074 0.600850 3.710417 119 1 0 -6.115424 1.976816 2.724201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755938 0.0416012 0.0364941 Leave Link 202 at Sat Oct 7 20:45:23 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10974.9043423360 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3341942804 Hartrees. Nuclear repulsion after empirical dispersion term = 10974.5701480556 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 20:45:23 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.82D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8575414065 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1559 1576 1579 1586 1599 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 20:52:42 2017, MaxMem= 2147483648 cpu: 3509.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 20:52:43 2017, MaxMem= 2147483648 cpu: 6.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002945 -0.002860 0.006293 Ang= 0.86 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.002372 0.005704 -0.012868 Ang= -1.64 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.31D-01 Max alpha theta= 6.241 degrees. Max beta theta= 6.251 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sat Oct 7 20:53:33 2017, MaxMem= 2147483648 cpu: 349.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22466876563 DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22466876563 IErMin= 1 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.823 Goal= None Shift= 0.000 Gap= 393.863 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=4.42D-03 OVMax= 3.15D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.96D-05 CP: 1.00D+00 E= -8421.22486052600 Delta-E= -0.000191760366 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22486052600 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 1.19D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-01 0.955D+00 Coeff: 0.454D-01 0.955D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=1.22D-03 DE=-1.92D-04 OVMax= 7.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.65D-06 CP: 1.00D+00 1.00D+00 E= -8421.22480177683 Delta-E= 0.000058749167 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22486052600 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 4.09D-05 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01 Coeff-Com: 0.292D-02 0.710D+00 0.287D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: 0.135D-02 0.757D+00 0.242D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=1.47D-03 DE= 5.87D-05 OVMax= 7.55D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.43D-06 CP: 1.00D+00 1.01D+00 3.01D-01 E= -8421.22486808215 Delta-E= -0.000066305314 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22486808215 IErMin= 4 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 4.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-03 0.510D+00 0.177D+00 0.314D+00 Coeff: -0.407D-03 0.510D+00 0.177D+00 0.314D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=5.54D-04 DE=-6.63D-05 OVMax= 2.95D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22612072093 Delta-E= -0.001252638780 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22612072093 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=5.54D-04 DE=-1.25D-03 OVMax= 5.64D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -8421.22611865597 Delta-E= 0.000002064960 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22612072093 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-05 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00 0.532D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=2.83D-03 DE= 2.06D-06 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 9.46D-06 CP: 1.00D+00 9.39D-01 E= -8421.22608312861 Delta-E= 0.000035527359 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22612072093 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 4.06D-05 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.227D-01 0.639D+00 0.338D+00 Coeff-En: 0.000D+00 0.691D+00 0.309D+00 Coeff: 0.112D-01 0.665D+00 0.324D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.78D-03 DE= 3.55D-05 OVMax= 9.50D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.00D+00 4.00D-01 E= -8421.22613095258 Delta-E= -0.000047823967 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22613095258 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 4.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.470D+00 0.223D+00 0.311D+00 Coeff: -0.379D-02 0.470D+00 0.223D+00 0.311D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=2.51D-04 DE=-4.78D-05 OVMax= 4.22D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 1.00D+00 1.01D+00 3.63D-01 6.79D-01 E= -8421.22613236921 Delta-E= -0.000001416636 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22613236921 IErMin= 5 ErrMin= 4.71D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 5.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.216D+00 0.993D-01 0.211D+00 0.478D+00 Coeff: -0.520D-02 0.216D+00 0.993D-01 0.211D+00 0.478D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=4.85D-05 DE=-1.42D-06 OVMax= 9.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.01D+00 3.62D-01 6.86D-01 8.34D-01 E= -8421.22613243416 Delta-E= -0.000000064949 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22613243416 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.604D-01 0.262D-01 0.869D-01 0.318D+00 0.511D+00 Coeff: -0.267D-02 0.604D-01 0.262D-01 0.869D-01 0.318D+00 0.511D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.50D-08 MaxDP=1.51D-05 DE=-6.49D-08 OVMax= 5.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.01D+00 3.65D-01 6.93D-01 8.66D-01 CP: 9.52D-01 E= -8421.22613244272 Delta-E= -0.000000008564 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22613244272 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-03 0.678D-02 0.126D-02 0.280D-01 0.151D+00 0.365D+00 Coeff-Com: 0.449D+00 Coeff: -0.963D-03 0.678D-02 0.126D-02 0.280D-01 0.151D+00 0.365D+00 Coeff: 0.449D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=8.42D-06 DE=-8.56D-09 OVMax= 2.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 1.01D+00 3.64D-01 7.02D-01 8.71D-01 CP: 9.92D-01 9.21D-01 E= -8421.22613244503 Delta-E= -0.000000002310 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22613244503 IErMin= 8 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03-0.523D-02-0.382D-02 0.542D-02 0.502D-01 0.168D+00 Coeff-Com: 0.333D+00 0.453D+00 Coeff: -0.272D-03-0.523D-02-0.382D-02 0.542D-02 0.502D-01 0.168D+00 Coeff: 0.333D+00 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=5.00D-06 DE=-2.31D-09 OVMax= 6.18D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.01D+00 3.64D-01 7.05D-01 8.82D-01 CP: 1.00D+00 9.71D-01 8.70D-01 E= -8421.22613244506 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22613244506 IErMin= 9 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-05-0.492D-02-0.305D-02-0.117D-02 0.672D-02 0.462D-01 Coeff-Com: 0.145D+00 0.309D+00 0.502D+00 Coeff: -0.822D-05-0.492D-02-0.305D-02-0.117D-02 0.672D-02 0.462D-01 Coeff: 0.145D+00 0.309D+00 0.502D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=1.71D-06 DE=-2.91D-11 OVMax= 3.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.38D-09 CP: 1.00D+00 1.01D+00 3.64D-01 7.07D-01 8.83D-01 CP: 1.01D+00 9.83D-01 9.29D-01 8.83D-01 E= -8421.22613244432 Delta-E= 0.000000000742 Rises=F Damp=F DIIS: error= 8.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22613244506 IErMin=10 ErrMin= 8.09D-08 ErrMax= 8.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-04-0.262D-02-0.155D-02-0.213D-02-0.637D-02-0.212D-02 Coeff-Com: 0.375D-01 0.131D+00 0.376D+00 0.470D+00 Coeff: 0.552D-04-0.262D-02-0.155D-02-0.213D-02-0.637D-02-0.212D-02 Coeff: 0.375D-01 0.131D+00 0.376D+00 0.470D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=7.07D-07 DE= 7.42D-10 OVMax= 1.62D-06 SCF Done: E(UB97D) = -8421.22613244 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403794743350D+03 PE=-4.195632265957D+04 EE= 1.415673163572D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 21:08:58 2017, MaxMem= 2147483648 cpu: 7254.7 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 21:09:00 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 21:09:00 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 21:10:55 2017, MaxMem= 2147483648 cpu: 924.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.74069115D-01 6.92445977D-02-2.76307759D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000421637 -0.000775976 0.000909892 2 33 0.000271049 0.000170583 -0.000661673 3 32 0.000041715 -0.000197848 0.000055257 4 6 0.000006041 -0.000026397 -0.000216985 5 6 0.000257442 0.000108202 0.000520830 6 6 -0.000172205 -0.000238802 -0.000339282 7 1 0.000050671 -0.000049178 -0.000106020 8 6 0.000027006 0.000345042 -0.000129648 9 1 -0.000016543 -0.000022700 0.000012839 10 6 0.000218831 -0.000089340 0.000127441 11 1 0.000009360 0.000061522 -0.000038564 12 6 -0.000461057 0.000034334 0.000254406 13 6 -0.000064673 -0.000042465 -0.000159908 14 1 -0.000062068 -0.000110532 -0.000265741 15 6 0.000097643 0.000167769 0.000306252 16 1 -0.000098588 -0.000171908 0.000033303 17 1 -0.000010154 0.000073213 0.000035272 18 1 -0.000047552 -0.000022719 -0.000012312 19 6 -0.000145287 0.000124087 0.000191020 20 1 0.000017533 -0.000311328 0.000188890 21 1 -0.000112359 0.000093477 0.000083600 22 1 0.000050125 -0.000036555 -0.000133912 23 6 0.000482567 -0.000084040 -0.000362038 24 1 -0.000098024 0.000073262 0.000087138 25 6 -0.000401307 0.000219593 -0.000239353 26 1 -0.000011645 -0.000188307 -0.000003327 27 1 -0.000143205 0.000025777 0.000058207 28 1 0.000053511 0.000133763 0.000329137 29 6 0.000090707 -0.000171423 0.000020893 30 1 -0.000016664 0.000021085 -0.000039204 31 1 0.000022464 0.000023242 -0.000023060 32 1 -0.000062788 0.000044415 -0.000084197 33 6 -0.000022818 0.000129227 -0.000297979 34 6 -0.000043539 -0.000076813 0.000115969 35 6 0.000354506 -0.000081446 0.000144529 36 1 0.000065124 -0.000179984 0.000149194 37 6 -0.000043310 0.000109418 -0.000361360 38 1 -0.000057125 -0.000039986 -0.000001437 39 6 -0.000214703 -0.000287491 -0.000257340 40 1 -0.000164767 -0.000127672 -0.000747096 41 6 0.000217112 -0.000768170 0.000327668 42 6 -0.000032840 0.000327952 0.000125593 43 1 -0.000094559 0.000338443 -0.000159318 44 6 -0.000120463 -0.000162298 0.000017952 45 1 -0.000259891 0.000276699 -0.000113951 46 1 0.000120688 -0.000096759 0.000005780 47 1 -0.000266260 -0.000112850 0.000106835 48 6 0.000386792 -0.000329074 -0.000030143 49 1 0.000474998 -0.000253413 0.000228732 50 1 -0.000015270 0.000121225 0.000022008 51 1 0.000155250 0.000057198 -0.000119628 52 6 -0.000216048 0.000137295 -0.000080967 53 1 0.000098810 0.000604493 -0.000543875 54 6 0.000303882 -0.000214583 0.000317030 55 1 -0.000048872 0.000460132 0.000306650 56 1 -0.000195548 -0.000197650 0.000027738 57 1 -0.000261188 0.000213382 -0.000187527 58 6 0.000145908 -0.000323658 0.000022175 59 1 0.000285220 -0.000027550 0.000009088 60 1 0.000045462 0.000156665 -0.000049140 61 1 -0.000152289 0.000150186 0.000492028 62 6 0.000550618 0.000671234 -0.000741839 63 6 -0.000021650 0.000226041 -0.000272087 64 6 0.000280012 -0.000154572 0.000220197 65 1 0.000224602 0.000227562 0.000070280 66 6 -0.000074951 0.000068845 -0.000050959 67 1 0.000005037 0.000042791 0.000024376 68 6 -0.000044005 0.000071829 0.000136499 69 1 0.000017239 -0.000013218 0.000095598 70 6 0.000130098 0.000132013 -0.000264087 71 6 -0.000181897 -0.000140026 0.000475381 72 1 -0.000042310 -0.000216661 0.000209285 73 6 -0.000381834 -0.000092893 0.000143974 74 1 -0.000307722 0.000000913 0.000126216 75 1 -0.000013303 0.000016134 -0.000045371 76 1 -0.000072502 -0.000077089 0.000093551 77 6 -0.000192417 -0.000006011 -0.000500322 78 1 -0.000140069 -0.000320175 -0.000162439 79 1 -0.000264268 0.000376947 -0.000254445 80 1 -0.000067741 -0.000045275 0.000026896 81 6 -0.000043932 -0.000447335 0.000320910 82 1 0.000310759 -0.000329069 -0.000056977 83 6 -0.000896060 -0.000008533 -0.000656771 84 6 0.000040075 -0.000243863 -0.000027422 85 6 -0.000039324 0.000279193 -0.000167646 86 1 -0.000013702 -0.000019834 0.000011991 87 6 -0.000097890 -0.000152893 -0.000121212 88 1 0.000035281 0.000020060 0.000004484 89 6 0.000274803 -0.000194214 0.000228567 90 1 0.000016637 -0.000014355 -0.000241080 91 6 0.000202573 0.000590778 0.000377213 92 6 0.000265359 -0.000108317 0.000212755 93 1 0.000015841 0.000013351 0.000127724 94 6 -0.000068040 0.000025658 0.000145618 95 1 0.000074235 0.000047071 -0.000074318 96 1 0.000023448 0.000019045 0.000082867 97 1 0.000026625 -0.000084655 0.000164938 98 6 0.000057819 -0.000052195 0.000001213 99 1 0.000020070 0.000045722 -0.000075203 100 1 -0.000068596 0.000022122 -0.000002382 101 1 0.000042915 0.000044784 0.000041484 102 6 -0.000082462 0.000334806 0.000084254 103 1 0.000044145 -0.000149670 0.000159443 104 6 0.000112662 -0.000062012 -0.000032457 105 1 -0.000064538 0.000036221 -0.000062192 106 1 0.000077276 -0.000052564 -0.000003300 107 1 -0.000177075 0.000503909 0.000134918 108 6 -0.000279925 0.000061634 -0.000089500 109 1 0.000169391 -0.000019835 0.000074042 110 1 0.000011836 -0.000048824 -0.000057734 111 1 -0.000181022 -0.000074373 0.000197369 112 6 -0.000011769 0.000157812 -0.000050281 113 1 -0.000012860 -0.000018314 0.000051910 114 1 0.000025238 0.000034563 0.000163814 115 1 0.000075090 0.000011891 0.000013475 116 6 0.000035204 0.000094877 -0.000060557 117 1 0.000029117 0.000015069 0.000030721 118 1 -0.000008025 0.000007566 0.000008004 119 1 0.000017441 -0.000036432 -0.000057748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909892 RMS 0.000218910 Leave Link 716 at Sat Oct 7 21:10:55 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886480 RMS 0.000490204 Search for a local minimum. Step number 63 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49020D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 43 44 49 51 54 55 53 56 57 60 61 62 59 63 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 ITU= 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 ITU= 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00152 0.00181 0.00225 0.00229 Eigenvalues --- 0.00229 0.00230 0.00232 0.00232 0.00235 Eigenvalues --- 0.00238 0.00240 0.00243 0.00248 0.00256 Eigenvalues --- 0.00273 0.00334 0.00462 0.00591 0.00605 Eigenvalues --- 0.00728 0.00782 0.00888 0.01066 0.01168 Eigenvalues --- 0.01184 0.01220 0.01277 0.01351 0.01354 Eigenvalues --- 0.01411 0.01433 0.01517 0.01791 0.01902 Eigenvalues --- 0.01946 0.02052 0.02073 0.02096 0.02113 Eigenvalues --- 0.02116 0.02124 0.02132 0.02137 0.02144 Eigenvalues --- 0.02151 0.02154 0.02165 0.02178 0.02183 Eigenvalues --- 0.02188 0.02196 0.02218 0.02249 0.02438 Eigenvalues --- 0.02553 0.02614 0.02794 0.02966 0.03407 Eigenvalues --- 0.03623 0.03718 0.03739 0.03803 0.03871 Eigenvalues --- 0.03975 0.04009 0.04213 0.04440 0.04530 Eigenvalues --- 0.04754 0.04804 0.04863 0.04918 0.04948 Eigenvalues --- 0.04976 0.05044 0.05187 0.05271 0.05307 Eigenvalues --- 0.05355 0.05357 0.05385 0.05390 0.05410 Eigenvalues --- 0.05436 0.05438 0.05446 0.05450 0.05460 Eigenvalues --- 0.05463 0.05475 0.05480 0.05487 0.05495 Eigenvalues --- 0.05505 0.05517 0.05521 0.05537 0.05550 Eigenvalues --- 0.05552 0.05554 0.05562 0.05566 0.05574 Eigenvalues --- 0.05579 0.05586 0.05590 0.05595 0.05600 Eigenvalues --- 0.05612 0.05641 0.05661 0.05687 0.05713 Eigenvalues --- 0.05825 0.06045 0.06246 0.06869 0.07512 Eigenvalues --- 0.07917 0.08555 0.08727 0.09804 0.10832 Eigenvalues --- 0.12276 0.13206 0.13824 0.14415 0.14586 Eigenvalues --- 0.14846 0.15335 0.15435 0.15625 0.15727 Eigenvalues --- 0.15814 0.15888 0.15938 0.15942 0.15953 Eigenvalues --- 0.15962 0.15975 0.15988 0.15990 0.15993 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16006 0.16009 0.16011 0.16011 Eigenvalues --- 0.16016 0.16017 0.16025 0.16025 0.16028 Eigenvalues --- 0.16038 0.16041 0.16054 0.16075 0.16081 Eigenvalues --- 0.16087 0.16106 0.16130 0.16165 0.16178 Eigenvalues --- 0.16208 0.16229 0.16283 0.16380 0.16508 Eigenvalues --- 0.16716 0.16884 0.17239 0.17422 0.17579 Eigenvalues --- 0.17792 0.18121 0.18218 0.18557 0.18854 Eigenvalues --- 0.18928 0.19054 0.19123 0.19547 0.19711 Eigenvalues --- 0.20505 0.21922 0.22095 0.22133 0.22179 Eigenvalues --- 0.22415 0.23422 0.23501 0.23635 0.23808 Eigenvalues --- 0.23974 0.24524 0.24790 0.24854 0.25072 Eigenvalues --- 0.25087 0.25720 0.26562 0.27041 0.27477 Eigenvalues --- 0.28105 0.28159 0.28208 0.28254 0.28304 Eigenvalues --- 0.28317 0.28360 0.28396 0.28435 0.28443 Eigenvalues --- 0.28512 0.28579 0.28650 0.28718 0.28865 Eigenvalues --- 0.28999 0.29317 0.29628 0.29825 0.30019 Eigenvalues --- 0.30421 0.30934 0.31345 0.31634 0.32110 Eigenvalues --- 0.32686 0.33475 0.33621 0.33728 0.33768 Eigenvalues --- 0.33781 0.33788 0.33792 0.33794 0.33797 Eigenvalues --- 0.33807 0.33812 0.33817 0.33819 0.33827 Eigenvalues --- 0.33829 0.33842 0.33845 0.33857 0.33867 Eigenvalues --- 0.33880 0.33882 0.33886 0.33888 0.33896 Eigenvalues --- 0.33902 0.33909 0.33916 0.33918 0.33926 Eigenvalues --- 0.33931 0.33937 0.33942 0.33962 0.33980 Eigenvalues --- 0.34020 0.34026 0.34041 0.34051 0.34077 Eigenvalues --- 0.34096 0.34102 0.34143 0.34187 0.34214 Eigenvalues --- 0.34286 0.34325 0.34357 0.34398 0.34441 Eigenvalues --- 0.34590 0.34642 0.34699 0.34727 0.34880 Eigenvalues --- 0.34915 0.34919 0.34920 0.34923 0.34934 Eigenvalues --- 0.34984 0.34995 0.35052 0.35059 0.35109 Eigenvalues --- 0.35278 0.35412 0.35457 0.36254 0.37036 Eigenvalues --- 0.38092 0.38830 0.39240 0.39813 0.40803 Eigenvalues --- 0.42096 0.42634 0.43069 0.43622 0.43911 Eigenvalues --- 0.44584 0.45180 0.45259 0.45461 0.45523 Eigenvalues --- 0.45631 0.45848 0.45989 0.46622 0.46647 Eigenvalues --- 0.46702 0.47137 0.51146 0.53165 0.61872 Eigenvalues --- 0.68347 0.76394 0.77886 0.98132 1.14518 Eigenvalues --- 3.40535 RFO step: Lambda=-5.56461520D-04 EMin= 1.21153835D-04 Quartic linear search produced a step of 1.03971. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.20620291 RMS(Int)= 0.00495436 Iteration 2 RMS(Cart)= 0.01549220 RMS(Int)= 0.00007262 Iteration 3 RMS(Cart)= 0.00010414 RMS(Int)= 0.00004673 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004673 ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74445 0.00028 -0.01424 -0.01470 -0.02894 4.71551 R2 3.77884 0.00046 -0.00149 -0.00115 -0.00265 3.77619 R3 3.79909 0.00025 -0.00003 -0.00148 -0.00151 3.79758 R4 4.72642 -0.00071 0.00288 0.00197 0.00485 4.73127 R5 3.79800 -0.00019 0.00055 -0.00036 0.00019 3.79819 R6 3.80717 0.00029 0.00171 0.00352 0.00523 3.81240 R7 2.67939 -0.00022 0.00049 0.00044 0.00094 2.68034 R8 2.68237 0.00041 -0.00007 -0.00052 -0.00058 2.68180 R9 2.64989 0.00001 -0.00077 -0.00065 -0.00142 2.64848 R10 2.88505 -0.00047 0.00010 -0.00049 -0.00040 2.88466 R11 2.05659 0.00002 0.00004 0.00005 0.00009 2.05668 R12 2.63306 -0.00042 0.00034 0.00023 0.00056 2.63361 R13 2.05774 0.00001 0.00002 0.00000 0.00002 2.05776 R14 2.63001 0.00007 -0.00039 -0.00031 -0.00071 2.62930 R15 2.05737 -0.00005 0.00008 -0.00002 0.00006 2.05743 R16 2.64976 0.00002 0.00032 0.00037 0.00069 2.65045 R17 2.89066 -0.00027 0.00078 0.00086 0.00164 2.89230 R18 2.07174 -0.00016 -0.00021 -0.00028 -0.00049 2.07125 R19 2.91406 0.00013 -0.00021 -0.00018 -0.00039 2.91366 R20 2.91466 -0.00034 0.00085 0.00055 0.00139 2.91606 R21 2.07521 0.00000 0.00017 0.00020 0.00038 2.07559 R22 2.07548 0.00003 0.00008 -0.00002 0.00005 2.07554 R23 2.07389 0.00000 -0.00001 0.00001 0.00000 2.07389 R24 2.07185 0.00026 -0.00044 -0.00035 -0.00080 2.07105 R25 2.07594 -0.00005 0.00001 -0.00004 -0.00003 2.07591 R26 2.07656 0.00002 0.00004 -0.00004 0.00000 2.07656 R27 2.06891 -0.00008 0.00020 0.00040 0.00060 2.06951 R28 2.90919 -0.00007 0.00032 0.00049 0.00081 2.91000 R29 2.91555 -0.00013 -0.00018 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-0.02277 D196 -2.10399 -0.00017 -0.00034 0.00305 0.00272 -2.10128 D197 2.00406 -0.00001 0.00080 0.00465 0.00545 2.00951 D198 -3.12221 0.00031 -0.00373 0.00169 -0.00204 -3.12425 D199 1.08488 0.00015 -0.00484 0.00039 -0.00445 1.08043 D200 -1.09025 0.00031 -0.00370 0.00199 -0.00172 -1.09197 D201 -1.19047 -0.00035 -0.01282 -0.00150 -0.01433 -1.20480 D202 3.00135 -0.00028 -0.01412 -0.00158 -0.01571 2.98564 D203 0.91271 -0.00021 -0.01622 -0.00446 -0.02068 0.89203 D204 3.01484 -0.00003 -0.01289 -0.00089 -0.01378 3.00107 D205 0.92348 0.00004 -0.01419 -0.00097 -0.01515 0.90833 D206 -1.16516 0.00011 -0.01629 -0.00385 -0.02013 -1.18529 D207 0.98230 0.00017 -0.01118 0.00087 -0.01032 0.97198 D208 -1.10906 0.00024 -0.01248 0.00079 -0.01169 -1.12075 D209 3.08548 0.00030 -0.01458 -0.00209 -0.01667 3.06881 D210 -1.10087 0.00034 0.01057 0.01549 0.02607 -1.07480 D211 3.08695 0.00048 0.01175 0.01772 0.02946 3.11641 D212 0.99807 0.00037 0.01056 0.01533 0.02589 1.02396 D213 0.98704 0.00012 0.00941 0.01426 0.02369 1.01072 D214 -1.10833 0.00026 0.01059 0.01649 0.02707 -1.08125 D215 3.08598 0.00015 0.00940 0.01410 0.02350 3.10948 D216 3.00919 -0.00039 0.01175 0.01609 0.02784 3.03703 D217 0.91382 -0.00025 0.01292 0.01832 0.03123 0.94505 D218 -1.17506 -0.00036 0.01174 0.01593 0.02766 -1.14740 D219 3.12990 0.00007 0.00084 0.01104 0.01188 -3.14141 D220 1.03505 0.00012 0.00036 0.01060 0.01097 1.04601 D221 -1.07114 0.00003 0.00081 0.01096 0.01177 -1.05937 D222 1.03408 -0.00002 -0.00047 0.00960 0.00912 1.04320 D223 -1.06077 0.00003 -0.00095 0.00916 0.00821 -1.05256 D224 3.11623 -0.00005 -0.00051 0.00952 0.00901 3.12524 D225 -0.98617 0.00000 0.00031 0.00984 0.01015 -0.97602 D226 -3.08102 0.00004 -0.00017 0.00940 0.00924 -3.07178 D227 1.09598 -0.00004 0.00028 0.00976 0.01004 1.10602 D228 -0.98201 0.00012 -0.00001 -0.00019 -0.00019 -0.98221 D229 -3.08062 0.00011 -0.00010 -0.00024 -0.00035 -3.08096 D230 1.11500 0.00011 -0.00003 -0.00015 -0.00018 1.11482 D231 1.08233 -0.00001 0.00108 0.00075 0.00183 1.08415 D232 -1.01628 -0.00003 0.00099 0.00069 0.00168 -1.01460 D233 -3.10384 -0.00003 0.00106 0.00078 0.00184 -3.10200 D234 3.11399 -0.00011 0.00117 0.00098 0.00216 3.11615 D235 1.01539 -0.00012 0.00108 0.00093 0.00201 1.01739 D236 -1.07218 -0.00012 0.00115 0.00102 0.00217 -1.07001 D237 -3.10114 0.00042 -0.00755 -0.01246 -0.02007 -3.12121 D238 0.08506 0.00005 -0.00702 -0.01336 -0.02043 0.06463 D239 0.05056 -0.00023 0.00106 -0.00108 -0.00002 0.05054 D240 -3.04643 -0.00059 0.00159 -0.00198 -0.00038 -3.04680 D241 3.11248 -0.00050 0.01113 0.01383 0.02489 3.13737 D242 -0.07973 -0.00052 0.00887 0.01236 0.02116 -0.05857 D243 -0.03879 0.00009 0.00290 0.00297 0.00588 -0.03291 D244 3.05219 0.00008 0.00063 0.00150 0.00215 3.05435 D245 3.12851 -0.00002 0.00025 -0.00021 0.00003 3.12855 D246 -0.02395 0.00018 -0.00354 -0.00108 -0.00464 -0.02859 D247 -0.05449 0.00031 -0.00020 0.00070 0.00049 -0.05400 D248 3.07623 0.00050 -0.00398 -0.00018 -0.00418 3.07205 D249 -0.03907 0.00026 0.01065 0.00326 0.01391 -0.02516 D250 -2.09498 0.00049 0.00991 0.00213 0.01203 -2.08295 D251 2.00596 0.00037 0.01308 0.00633 0.01940 2.02536 D252 -3.13671 -0.00011 0.01116 0.00234 0.01351 -3.12320 D253 1.09057 0.00012 0.01042 0.00121 0.01163 1.10220 D254 -1.09168 0.00000 0.01358 0.00541 0.01900 -1.07268 D255 3.13859 -0.00010 0.00300 0.00163 0.00462 -3.13997 D256 -0.01448 0.00001 0.00196 0.00128 0.00324 -0.01124 D257 -0.01397 0.00009 -0.00083 0.00074 -0.00009 -0.01407 D258 3.11614 0.00020 -0.00186 0.00039 -0.00147 3.11467 D259 -3.12478 -0.00002 -0.00129 -0.00106 -0.00236 -3.12714 D260 0.02686 -0.00016 0.00219 0.00070 0.00290 0.02976 D261 0.00535 0.00009 -0.00233 -0.00141 -0.00376 0.00160 D262 -3.12619 -0.00005 0.00115 0.00035 0.00151 -3.12468 D263 -0.00031 0.00011 -0.00457 -0.00279 -0.00738 -0.00768 D264 -3.09224 0.00010 -0.00238 -0.00142 -0.00383 -3.09607 D265 -3.13181 -0.00003 -0.00108 -0.00103 -0.00212 -3.13392 D266 0.05944 -0.00003 0.00111 0.00034 0.00143 0.06088 D267 0.62568 -0.00012 -0.00680 -0.01113 -0.01793 0.60774 D268 -1.40050 -0.00047 -0.00372 -0.00949 -0.01322 -1.41372 D269 2.69837 -0.00004 -0.00743 -0.01203 -0.01946 2.67891 D270 -2.56688 -0.00015 -0.00902 -0.01254 -0.02155 -2.58843 D271 1.69013 -0.00049 -0.00594 -0.01090 -0.01683 1.67330 D272 -0.49418 -0.00007 -0.00965 -0.01344 -0.02308 -0.51726 D273 -1.06370 -0.00010 -0.00479 -0.00287 -0.00767 -1.07136 D274 3.13364 -0.00013 -0.00423 -0.00198 -0.00621 3.12743 D275 1.04402 -0.00008 -0.00509 -0.00297 -0.00807 1.03595 D276 -3.13873 0.00010 -0.00569 -0.00410 -0.00979 3.13467 D277 1.05861 0.00007 -0.00513 -0.00320 -0.00833 1.05027 D278 -1.03101 0.00012 -0.00599 -0.00420 -0.01019 -1.04121 D279 1.11436 -0.00002 -0.00637 -0.00484 -0.01121 1.10315 D280 -0.97149 -0.00005 -0.00581 -0.00395 -0.00976 -0.98124 D281 -3.06111 0.00000 -0.00668 -0.00494 -0.01161 -3.07272 D282 -0.97464 -0.00003 0.00503 0.00869 0.01373 -0.96092 D283 -3.06949 -0.00006 0.00426 0.00810 0.01236 -3.05714 D284 1.12280 -0.00007 0.00530 0.00929 0.01459 1.13739 D285 1.08672 0.00004 0.00696 0.01123 0.01819 1.10492 D286 -1.00813 0.00001 0.00618 0.01064 0.01682 -0.99130 D287 -3.09902 0.00000 0.00723 0.01182 0.01905 -3.07996 D288 3.11324 0.00010 0.00700 0.01138 0.01838 3.13161 D289 1.01839 0.00007 0.00622 0.01079 0.01701 1.03539 D290 -1.07251 0.00006 0.00726 0.01198 0.01924 -1.05327 D291 -1.10929 -0.00015 0.00417 0.00804 0.01221 -1.09708 D292 3.07811 -0.00006 0.00269 0.00647 0.00916 3.08726 D293 0.97651 -0.00015 0.00317 0.00717 0.01035 0.98686 D294 3.14062 -0.00015 0.00658 0.00880 0.01538 -3.12719 D295 1.04483 -0.00006 0.00510 0.00723 0.01232 1.05715 D296 -1.05677 -0.00016 0.00558 0.00794 0.01351 -1.04326 D297 1.11391 0.00010 0.00537 0.00874 0.01411 1.12802 D298 -0.98188 0.00018 0.00389 0.00717 0.01106 -0.97082 D299 -3.08348 0.00009 0.00437 0.00787 0.01225 -3.07123 D300 -0.91816 -0.00001 -0.00353 0.00328 -0.00025 -0.91842 D301 -3.01547 0.00005 -0.00389 0.00322 -0.00066 -3.01614 D302 1.19213 0.00015 -0.00519 0.00216 -0.00303 1.18910 D303 1.16317 -0.00002 -0.00461 0.00301 -0.00160 1.16157 D304 -0.93415 0.00003 -0.00496 0.00295 -0.00201 -0.93616 D305 -3.00973 0.00014 -0.00626 0.00189 -0.00438 -3.01411 D306 -3.09072 -0.00002 -0.00455 0.00291 -0.00164 -3.09237 D307 1.09515 0.00003 -0.00490 0.00285 -0.00205 1.09310 D308 -0.98044 0.00014 -0.00621 0.00179 -0.00442 -0.98485 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 1.037296 0.001800 NO RMS Displacement 0.215334 0.001200 NO Predicted change in Energy=-1.050607D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 21:10:56 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.55D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.892920 -0.343030 0.762253 2 33 0 -1.878254 0.072629 0.743744 3 32 0 -0.016534 -0.472786 -0.838958 4 6 0 3.457054 -1.505172 0.319513 5 6 0 3.353811 -2.715169 -0.413309 6 6 0 4.531025 -3.385651 -0.772283 7 1 0 4.458767 -4.303744 -1.352268 8 6 0 5.784493 -2.909709 -0.392079 9 1 0 6.686371 -3.441523 -0.691300 10 6 0 5.869476 -1.772832 0.405537 11 1 0 6.841510 -1.422870 0.749116 12 6 0 4.721475 -1.064515 0.789658 13 6 0 2.024821 -3.345700 -0.821236 14 1 0 1.215352 -2.814286 -0.307716 15 6 0 1.918337 -4.817065 -0.372872 16 1 0 2.631455 -5.456755 -0.910126 17 1 0 0.906983 -5.189487 -0.584495 18 1 0 2.110804 -4.915647 0.703070 19 6 0 1.772707 -3.237131 -2.339735 20 1 0 1.742882 -2.195820 -2.680169 21 1 0 0.812836 -3.704792 -2.597984 22 1 0 2.570836 -3.753400 -2.891073 23 6 0 4.920307 0.116401 1.742788 24 1 0 3.939989 0.514877 2.024768 25 6 0 5.712281 1.262619 1.086839 26 1 0 6.722057 0.920785 0.819032 27 1 0 5.810133 2.103296 1.786530 28 1 0 5.215391 1.624651 0.180421 29 6 0 5.593120 -0.339315 3.054307 30 1 0 5.017457 -1.141936 3.532777 31 1 0 5.662184 0.506767 3.752162 32 1 0 6.609655 -0.709466 2.869532 33 6 0 2.561731 1.404003 0.028062 34 6 0 2.972478 1.552651 -1.322874 35 6 0 3.335073 2.827926 -1.778318 36 1 0 3.665609 2.941177 -2.809443 37 6 0 3.276139 3.943936 -0.943852 38 1 0 3.543203 4.928735 -1.324252 39 6 0 2.875852 3.785799 0.378864 40 1 0 2.828612 4.648716 1.041383 41 6 0 2.536253 2.524038 0.889534 42 6 0 3.097903 0.399247 -2.313182 43 1 0 2.691316 -0.498234 -1.847450 44 6 0 4.578786 0.116093 -2.632906 45 1 0 5.042335 1.000431 -3.092830 46 1 0 4.663691 -0.726247 -3.332958 47 1 0 5.130536 -0.136331 -1.722755 48 6 0 2.300428 0.628873 -3.608940 49 1 0 1.229643 0.738223 -3.397498 50 1 0 2.438159 -0.226139 -4.284468 51 1 0 2.644113 1.530081 -4.133607 52 6 0 2.141141 2.462385 2.363260 53 1 0 2.102306 1.412549 2.676369 54 6 0 0.732537 3.057901 2.561055 55 1 0 0.709222 4.097901 2.204797 56 1 0 0.447324 3.041965 3.622192 57 1 0 -0.018078 2.491942 1.994637 58 6 0 3.180127 3.150213 3.271533 59 1 0 4.178840 2.727269 3.103285 60 1 0 2.909885 3.011574 4.326847 61 1 0 3.230557 4.229544 3.076234 62 6 0 -3.062556 1.594521 0.177139 63 6 0 -2.620178 2.678942 -0.619777 64 6 0 -3.563964 3.602589 -1.093362 65 1 0 -3.226767 4.416145 -1.733193 66 6 0 -4.909474 3.506821 -0.751295 67 1 0 -5.628288 4.229083 -1.135579 68 6 0 -5.319986 2.495395 0.112780 69 1 0 -6.362296 2.439978 0.422457 70 6 0 -4.418193 1.538027 0.600845 71 6 0 -1.164694 2.921613 -1.002889 72 1 0 -0.526569 2.234997 -0.435009 73 6 0 -0.720299 4.353852 -0.640317 74 1 0 -1.220684 5.094254 -1.279757 75 1 0 0.363512 4.450201 -0.777618 76 1 0 -0.962782 4.586218 0.403615 77 6 0 -0.912369 2.649757 -2.493857 78 1 0 -1.123302 1.603038 -2.746899 79 1 0 0.137499 2.859736 -2.735469 80 1 0 -1.553188 3.290699 -3.115134 81 6 0 -4.966963 0.523566 1.606561 82 1 0 -4.162142 -0.149886 1.918363 83 6 0 -3.027095 -1.450025 0.086681 84 6 0 -3.519219 -1.510712 -1.239076 85 6 0 -4.332622 -2.593970 -1.606065 86 1 0 -4.722532 -2.636440 -2.622004 87 6 0 -4.631842 -3.614365 -0.709091 88 1 0 -5.263862 -4.446671 -1.014845 89 6 0 -4.103368 -3.570773 0.579981 90 1 0 -4.327963 -4.376555 1.274432 91 6 0 -3.303987 -2.497875 0.999258 92 6 0 -3.181993 -0.499741 -2.330377 93 1 0 -2.533990 0.267728 -1.906006 94 6 0 -4.431248 0.222348 -2.868623 95 1 0 -5.130940 -0.493699 -3.320542 96 1 0 -4.138979 0.948433 -3.639406 97 1 0 -4.947148 0.757958 -2.065204 98 6 0 -2.400671 -1.172778 -3.477636 99 1 0 -1.503130 -1.680149 -3.096640 100 1 0 -2.090835 -0.416847 -4.212507 101 1 0 -3.020792 -1.918300 -3.993175 102 6 0 -2.695191 -2.517706 2.400353 103 1 0 -2.624911 -1.477676 2.748829 104 6 0 -1.252763 -3.064251 2.323156 105 1 0 -1.263129 -4.102620 1.963824 106 1 0 -0.770091 -3.038149 3.310203 107 1 0 -0.652990 -2.464229 1.624824 108 6 0 -3.522483 -3.282189 3.447172 109 1 0 -4.560344 -2.926368 3.465737 110 1 0 -3.083128 -3.138607 4.442937 111 1 0 -3.534520 -4.361716 3.243613 112 6 0 -6.087788 -0.345762 1.007146 113 1 0 -6.454342 -1.058798 1.757699 114 1 0 -5.726135 -0.909623 0.141153 115 1 0 -6.933729 0.279150 0.690426 116 6 0 -5.446834 1.242534 2.886177 117 1 0 -4.637884 1.840875 3.325199 118 1 0 -5.782073 0.504910 3.628499 119 1 0 -6.287822 1.913649 2.667713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754791 0.0415693 0.0360922 Leave Link 202 at Sat Oct 7 21:10:57 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10963.3525420075 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3349763292 Hartrees. Nuclear repulsion after empirical dispersion term = 10963.0175656783 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 21:10:57 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.69D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8661724102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1623 1623 1623 1623 1623 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 21:18:32 2017, MaxMem= 2147483648 cpu: 3617.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 21:18:32 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.001075 -0.005991 0.014211 Ang= 1.77 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25736850568 Leave Link 401 at Sat Oct 7 21:19:14 2017, MaxMem= 2147483648 cpu: 332.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.10963705286 DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.10963705286 IErMin= 1 ErrMin= 3.79D-03 ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-01 BMatP= 2.93D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.434 Goal= None Shift= 0.000 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.54D-04 MaxDP=1.71D-02 OVMax= 4.47D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.54D-04 CP: 9.98D-01 E= -8421.22275165623 Delta-E= -0.113114603366 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22275165623 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 2.93D-01 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.144D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.143D-01 0.986D+00 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=9.38D-05 MaxDP=2.70D-02 DE=-1.13D-01 OVMax= 4.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.30D-05 CP: 9.98D-01 9.52D-01 E= -8421.21470627985 Delta-E= 0.008045376373 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22275165623 IErMin= 2 ErrMin= 4.62D-04 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-02 BMatP= 4.29D-03 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: -0.140D-02 0.733D+00 0.268D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.308D-03 0.796D+00 0.204D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=1.74D-02 DE= 8.05D-03 OVMax= 2.80D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.73D-05 CP: 9.98D-01 9.75D-01 4.78D-01 E= -8421.22365400137 Delta-E= -0.008947721519 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22365400137 IErMin= 4 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: -0.152D-02 0.418D+00 0.458D-01 0.537D+00 Coeff-En: 0.000D+00 0.301D+00 0.000D+00 0.699D+00 Coeff: -0.152D-02 0.418D+00 0.457D-01 0.538D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=4.06D-03 DE=-8.95D-03 OVMax= 1.27D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 9.93D-06 CP: 9.98D-01 9.85D-01 3.20D-01 6.52D-01 E= -8421.22405230786 Delta-E= -0.000398306489 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22405230786 IErMin= 5 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.974D-03 0.241D+00 0.494D-02 0.417D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.318D-01 0.968D+00 Coeff: -0.973D-03 0.241D+00 0.493D-02 0.417D+00 0.339D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=2.58D-03 DE=-3.98D-04 OVMax= 1.39D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.18D-06 CP: 9.98D-01 9.86D-01 3.13D-01 7.88D-01 2.35D-01 E= -8421.22409337591 Delta-E= -0.000041068051 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22409337591 IErMin= 6 ErrMin= 6.44D-05 ErrMax= 6.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 1.80D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03 0.110D+00-0.757D-02 0.241D+00 0.308D+00 0.349D+00 Coeff: -0.474D-03 0.110D+00-0.757D-02 0.241D+00 0.308D+00 0.349D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=1.25D-03 DE=-4.11D-05 OVMax= 6.91D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.92D-06 CP: 9.98D-01 9.86D-01 3.18D-01 7.17D-01 5.40D-01 CP: 4.78D-01 E= -8421.22410943732 Delta-E= -0.000016061411 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22410943732 IErMin= 7 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-06 BMatP= 5.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.329D-01-0.710D-02 0.973D-01 0.167D+00 0.283D+00 Coeff-Com: 0.427D+00 Coeff: -0.162D-03 0.329D-01-0.710D-02 0.973D-01 0.167D+00 0.283D+00 Coeff: 0.427D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.10D-04 DE=-1.61D-05 OVMax= 1.70D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.22546430841 Delta-E= -0.001354871092 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22546430841 IErMin= 1 ErrMin= 5.25D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.10D-04 DE=-1.35D-03 OVMax= 1.87D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -8421.22547228230 Delta-E= -0.000007973882 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22547228230 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.797D+00 Coeff: 0.203D+00 0.797D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=8.79D-04 DE=-7.97D-06 OVMax= 3.87D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 1.03D+00 E= -8421.22546049151 Delta-E= 0.000011790784 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22547228230 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 8.83D-06 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: 0.177D-01 0.692D+00 0.290D+00 Coeff-En: 0.000D+00 0.773D+00 0.227D+00 Coeff: 0.874D-02 0.733D+00 0.258D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=6.79D-04 DE= 1.18D-05 OVMax= 3.58D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.04D+00 3.98D-01 E= -8421.22547420412 Delta-E= -0.000013712604 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22547420412 IErMin= 4 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 8.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.489D+00 0.173D+00 0.342D+00 Coeff: -0.395D-02 0.489D+00 0.173D+00 0.342D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.84D-04 DE=-1.37D-05 OVMax= 1.06D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.04D+00 4.70D-01 6.92D-01 E= -8421.22547466091 Delta-E= -0.000000456792 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22547466091 IErMin= 5 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.262D+00 0.811D-01 0.296D+00 0.368D+00 Coeff: -0.700D-02 0.262D+00 0.811D-01 0.296D+00 0.368D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=1.13D-04 DE=-4.57D-07 OVMax= 5.94D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.04D+00 4.12D-01 8.32D-01 6.77D-01 E= -8421.22547481747 Delta-E= -0.000000156564 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22547481747 IErMin= 6 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-02 0.694D-01 0.156D-01 0.137D+00 0.290D+00 0.492D+00 Coeff: -0.348D-02 0.694D-01 0.156D-01 0.137D+00 0.290D+00 0.492D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=4.07D-05 DE=-1.57D-07 OVMax= 9.16D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.04D+00 4.23D-01 8.27D-01 7.52D-01 CP: 9.01D-01 E= -8421.22547483232 Delta-E= -0.000000014850 Rises=F Damp=F DIIS: error= 9.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22547483232 IErMin= 7 ErrMin= 9.87D-07 ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02-0.252D-03-0.336D-02 0.359D-01 0.138D+00 0.357D+00 Coeff-Com: 0.474D+00 Coeff: -0.106D-02-0.252D-03-0.336D-02 0.359D-01 0.138D+00 0.357D+00 Coeff: 0.474D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=1.78D-05 DE=-1.49D-08 OVMax= 2.44D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.05D+00 4.24D-01 8.35D-01 7.76D-01 CP: 1.02D+00 8.29D-01 E= -8421.22547483510 Delta-E= -0.000000002772 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22547483510 IErMin= 8 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-04-0.132D-01-0.474D-02-0.253D-02 0.397D-01 0.144D+00 Coeff-Com: 0.322D+00 0.514D+00 Coeff: -0.881D-04-0.132D-01-0.474D-02-0.253D-02 0.397D-01 0.144D+00 Coeff: 0.322D+00 0.514D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=8.13D-06 DE=-2.77D-09 OVMax= 7.58D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.05D+00 4.26D-01 8.43D-01 7.84D-01 CP: 1.02D+00 8.58D-01 8.71D-01 E= -8421.22547483591 Delta-E= -0.000000000819 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22547483591 IErMin= 9 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.896D-02-0.234D-02-0.913D-02 0.942D-03 0.288D-01 Coeff-Com: 0.138D+00 0.353D+00 0.499D+00 Coeff: 0.119D-03-0.896D-02-0.234D-02-0.913D-02 0.942D-03 0.288D-01 Coeff: 0.138D+00 0.353D+00 0.499D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=2.90D-06 DE=-8.19D-10 OVMax= 4.40D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.05D+00 4.27D-01 8.45D-01 7.86D-01 CP: 1.01D+00 8.64D-01 9.35D-01 1.02D+00 E= -8421.22547483564 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22547483591 IErMin=10 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.261D-02-0.162D-03-0.637D-02-0.108D-01-0.227D-01 Coeff-Com: 0.543D-02 0.101D+00 0.369D+00 0.567D+00 Coeff: 0.114D-03-0.261D-02-0.162D-03-0.637D-02-0.108D-01-0.227D-01 Coeff: 0.543D-02 0.101D+00 0.369D+00 0.567D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=8.38D-07 DE= 2.76D-10 OVMax= 2.74D-06 SCF Done: E(UB97D) = -8421.22547484 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403810896982D+03 PE=-4.193322804823D+04 EE= 1.414517411073D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sat Oct 7 21:37:43 2017, MaxMem= 2147483648 cpu: 8544.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 21:37:50 2017, MaxMem= 2147483648 cpu: 44.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 21:37:50 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 21:40:44 2017, MaxMem= 2147483648 cpu: 1216.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.03718952D-01 2.91283913D-02-6.62072853D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000234892 -0.000849010 0.001936175 2 33 0.000232259 -0.000148896 -0.001371317 3 32 0.001075784 -0.000146407 0.000736152 4 6 -0.000143709 0.000132216 -0.000813759 5 6 0.000734093 -0.000211517 0.001114429 6 6 -0.000743763 -0.000239650 -0.000559021 7 1 0.000133913 0.000002937 -0.000194582 8 6 0.000140142 0.000833166 -0.000367572 9 1 -0.000033933 -0.000066603 0.000033600 10 6 0.000327144 -0.000277383 0.000188632 11 1 0.000005166 0.000194700 -0.000119010 12 6 -0.000989962 0.000019865 0.000533384 13 6 0.000012096 -0.000036959 -0.000692691 14 1 0.000186009 0.000049033 -0.000387228 15 6 0.000132200 0.000336464 0.000564828 16 1 -0.000123020 -0.000334223 0.000120422 17 1 -0.000037288 0.000147070 0.000102986 18 1 -0.000053642 0.000002592 -0.000017968 19 6 -0.000451081 0.000380958 0.000400588 20 1 -0.000231613 -0.000692292 0.000549028 21 1 0.000051031 0.000053468 0.000110366 22 1 0.000107246 -0.000004163 -0.000218882 23 6 0.000785434 -0.000636898 -0.000848665 24 1 -0.001232794 0.000547096 -0.000346746 25 6 -0.001395535 0.000233555 -0.000807559 26 1 0.000065558 -0.000207582 0.000104897 27 1 -0.000486964 0.000093356 -0.000168170 28 1 -0.000378756 0.000361945 0.000819104 29 6 0.000253121 -0.000399303 0.000259685 30 1 -0.000031774 0.000097485 -0.000098491 31 1 0.000047749 0.000006029 -0.000113207 32 1 -0.000142645 0.000122701 -0.000085869 33 6 0.000263521 0.001631902 -0.000754216 34 6 -0.000102503 -0.000521655 -0.000140032 35 6 0.000543473 -0.000376921 0.000453341 36 1 0.000055576 -0.000382322 0.000246938 37 6 0.000069748 0.000153817 -0.000612043 38 1 -0.000128547 -0.000033970 0.000026079 39 6 -0.000503112 0.000027937 -0.000373573 40 1 -0.000285661 -0.000259604 -0.001555368 41 6 0.001122420 -0.002578992 0.000160401 42 6 0.000028386 0.000777950 0.000303813 43 1 -0.000809884 0.000107400 -0.000137627 44 6 -0.000063239 -0.000508717 0.000167323 45 1 -0.000466643 0.000529414 -0.000238642 46 1 0.000344668 -0.000179222 0.000043857 47 1 -0.000604554 -0.000110978 0.000260652 48 6 0.000647398 -0.000923043 -0.000153987 49 1 0.000442495 -0.000411429 0.000477070 50 1 0.000120391 0.000318694 0.000018022 51 1 0.000266577 0.000091465 -0.000301418 52 6 0.000831344 0.000140436 0.000180736 53 1 0.000751665 0.001174913 -0.000425392 54 6 0.000329763 -0.000735634 0.000037659 55 1 0.000056626 0.000803161 0.001028630 56 1 -0.000216206 -0.000164749 0.000010409 57 1 -0.000445997 0.000258048 -0.000446582 58 6 0.000175212 -0.000212333 -0.000132235 59 1 0.000704603 -0.000104032 0.000705884 60 1 0.000100377 0.000221929 -0.000044269 61 1 -0.000164983 0.000189966 0.000718962 62 6 0.001105173 0.001305264 -0.001199802 63 6 -0.000185490 0.000269860 -0.000731673 64 6 0.000368812 -0.000157171 0.000379797 65 1 0.000332625 0.000377014 0.000070959 66 6 -0.000107543 0.000132686 0.000009673 67 1 -0.000013794 0.000078423 0.000035431 68 6 -0.000046375 0.000280563 0.000288997 69 1 -0.000009827 -0.000078871 0.000126928 70 6 0.000207482 0.000353145 -0.000849879 71 6 -0.000135105 -0.000231601 0.001652605 72 1 -0.000038335 -0.000258989 0.000689551 73 6 -0.000570072 0.000055090 0.000361223 74 1 -0.000680437 -0.000090411 0.000239313 75 1 -0.000072893 0.000015426 -0.000322328 76 1 -0.000202487 -0.000010078 0.000230755 77 6 -0.000559336 0.000069988 -0.001185238 78 1 -0.000437553 -0.000706204 -0.000394253 79 1 -0.000172593 0.000560389 -0.000657515 80 1 -0.000048023 -0.000181640 0.000124361 81 6 0.000022636 -0.000688670 0.000693307 82 1 0.000862213 -0.000734535 -0.000223698 83 6 -0.001962752 -0.000220195 -0.001042533 84 6 -0.000221293 -0.000709323 -0.000120721 85 6 0.000115086 0.000863699 -0.000239445 86 1 0.000015232 -0.000051640 0.000134674 87 6 -0.000213702 -0.000456027 -0.000380439 88 1 0.000061628 0.000084043 0.000038788 89 6 0.000609918 -0.000622881 0.000718520 90 1 -0.000061665 -0.000015171 -0.000264769 91 6 0.000248424 0.001869278 0.000706329 92 6 0.000710091 0.000042103 0.000179802 93 1 0.000353461 -0.000185625 -0.000053468 94 6 -0.000198425 0.000013360 0.000277322 95 1 0.000134916 0.000071765 -0.000174544 96 1 0.000087364 0.000037535 0.000120999 97 1 0.000110237 -0.000255084 0.000364944 98 6 -0.000115797 -0.000228210 0.000059853 99 1 0.000109517 0.000011418 -0.000200123 100 1 -0.000141874 0.000069338 -0.000063790 101 1 0.000082333 0.000107437 0.000074497 102 6 0.000103353 0.000448574 -0.000106138 103 1 0.000227161 -0.000412801 0.000373406 104 6 0.000203886 -0.000040162 -0.000098104 105 1 -0.000135426 0.000025221 -0.000104659 106 1 0.000153329 -0.000116982 -0.000011994 107 1 -0.000718183 0.000813840 0.000260908 108 6 -0.000487774 0.000263561 -0.000349244 109 1 0.000339547 0.000019279 0.000246677 110 1 -0.000022200 -0.000129853 -0.000129525 111 1 -0.000288524 -0.000123279 0.000302299 112 6 -0.000199661 0.000209556 0.000022197 113 1 -0.000050341 0.000017490 0.000117169 114 1 0.000130996 -0.000052865 0.000245860 115 1 0.000182323 0.000031663 0.000030070 116 6 0.000020936 0.000018435 -0.000133384 117 1 0.000049298 -0.000038630 0.000033779 118 1 -0.000037458 0.000064095 -0.000004922 119 1 0.000076697 -0.000069820 -0.000056736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578992 RMS 0.000492288 Leave Link 716 at Sat Oct 7 21:40:44 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011102696 RMS 0.001232243 Search for a local minimum. Step number 64 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12322D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 43 44 49 51 54 55 53 56 57 60 61 62 59 64 63 DE= 6.58D-04 DEPred=-1.05D-04 R=-6.26D+00 Trust test=-6.26D+00 RLast= 5.71D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 ITU= -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 ITU= 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81180. Iteration 1 RMS(Cart)= 0.16994560 RMS(Int)= 0.00327939 Iteration 2 RMS(Cart)= 0.00948688 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 ITry= 1 IFail=0 DXMaxC= 8.39D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71551 0.00078 0.02350 0.00000 0.02350 4.73901 R2 3.77619 0.00353 0.00215 0.00000 0.00215 3.77834 R3 3.79758 0.00076 0.00123 0.00000 0.00123 3.79881 R4 4.73127 -0.00153 -0.00394 0.00000 -0.00394 4.72733 R5 3.79819 -0.00035 -0.00016 0.00000 -0.00016 3.79804 R6 3.81240 0.00042 -0.00424 0.00000 -0.00424 3.80816 R7 2.68034 0.00011 -0.00077 0.00000 -0.00077 2.67957 R8 2.68180 0.00343 0.00047 0.00000 0.00047 2.68226 R9 2.64848 -0.00007 0.00115 0.00000 0.00115 2.64963 R10 2.88466 -0.00050 0.00032 0.00000 0.00032 2.88498 R11 2.05668 0.00010 -0.00007 0.00000 -0.00007 2.05661 R12 2.63361 -0.00177 -0.00045 0.00000 -0.00045 2.63316 R13 2.05776 0.00000 -0.00001 0.00000 -0.00001 2.05774 R14 2.62930 -0.00019 0.00058 0.00000 0.00058 2.62988 R15 2.05743 -0.00014 -0.00005 0.00000 -0.00005 2.05739 R16 2.65045 0.00062 -0.00056 0.00000 -0.00056 2.64989 R17 2.89230 -0.00107 -0.00133 0.00000 -0.00133 2.89097 R18 2.07125 -0.00006 0.00040 0.00000 0.00040 2.07165 R19 2.91366 0.00035 0.00032 0.00000 0.00032 2.91398 R20 2.91606 -0.00092 -0.00113 0.00000 -0.00113 2.91492 R21 2.07559 -0.00011 -0.00031 0.00000 -0.00031 2.07528 R22 2.07554 0.00003 -0.00004 0.00000 -0.00004 2.07549 R23 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 R24 2.07105 0.00045 0.00065 0.00000 0.00065 2.07170 R25 2.07591 0.00005 0.00003 0.00000 0.00003 2.07593 R26 2.07656 0.00003 0.00000 0.00000 0.00000 2.07656 R27 2.06951 -0.00135 -0.00049 0.00000 -0.00049 2.06902 R28 2.91000 0.00031 -0.00065 0.00000 -0.00065 2.90934 R29 2.91560 -0.00013 -0.00004 0.00000 -0.00004 2.91556 R30 2.07717 -0.00011 -0.00029 0.00000 -0.00029 2.07688 R31 2.07516 -0.00021 0.00020 0.00000 0.00020 2.07536 R32 2.06971 -0.00096 -0.00054 0.00000 -0.00054 2.06917 R33 2.07399 0.00003 0.00014 0.00000 0.00014 2.07412 R34 2.07666 -0.00008 -0.00006 0.00000 -0.00006 2.07660 R35 2.07397 0.00017 0.00040 0.00000 0.00040 2.07437 R36 2.68304 -0.00004 0.00007 0.00000 0.00007 2.68311 R37 2.67065 0.00156 0.00444 0.00000 0.00445 2.67509 R38 2.64914 0.00033 0.00030 0.00000 0.00029 2.64943 R39 2.88255 -0.00047 -0.00089 0.00000 -0.00089 2.88166 R40 2.05737 -0.00016 0.00010 0.00000 0.00010 2.05747 R41 2.63567 -0.00083 -0.00119 0.00000 -0.00120 2.63447 R42 2.05786 0.00003 -0.00006 0.00000 -0.00006 2.05779 R43 2.62856 -0.00011 0.00017 0.00000 0.00017 2.62873 R44 2.05780 -0.00088 -0.00008 0.00000 -0.00008 2.05772 R45 2.65111 0.00108 -0.00138 0.00000 -0.00137 2.64974 R46 2.88564 0.00223 0.00114 0.00000 0.00114 2.88679 R47 2.05945 -0.00009 -0.00046 0.00000 -0.00046 2.05899 R48 2.91252 0.00073 -0.00129 0.00000 -0.00129 2.91123 R49 2.90777 0.00087 0.00206 0.00000 0.00206 2.90983 R50 2.07738 -0.00029 -0.00029 0.00000 -0.00029 2.07709 R51 2.07596 -0.00023 -0.00018 0.00000 -0.00018 2.07578 R52 2.06709 0.00054 0.00051 0.00000 0.00051 2.06760 R53 2.07289 0.00048 -0.00027 0.00000 -0.00027 2.07262 R54 2.07557 0.00018 0.00049 0.00000 0.00049 2.07605 R55 2.07489 0.00002 0.00021 0.00000 0.00021 2.07510 R56 2.07156 0.00088 0.00079 0.00000 0.00079 2.07235 R57 2.91406 -0.00019 0.00009 0.00000 0.00009 2.91415 R58 2.91383 0.00022 0.00000 0.00000 0.00000 2.91383 R59 2.07789 -0.00101 -0.00069 0.00000 -0.00069 2.07720 R60 2.07665 -0.00006 -0.00025 0.00000 -0.00025 2.07640 R61 2.07402 0.00014 -0.00108 0.00000 -0.00108 2.07294 R62 2.07407 -0.00084 0.00015 0.00000 0.00015 2.07422 R63 2.07521 0.00002 0.00050 0.00000 0.00050 2.07571 R64 2.07495 -0.00030 0.00059 0.00000 0.00059 2.07554 R65 2.67698 -0.00022 0.00049 0.00000 0.00049 2.67747 R66 2.68612 0.00065 -0.00022 0.00000 -0.00022 2.68590 R67 2.65110 0.00015 0.00009 0.00000 0.00009 2.65119 R68 2.88089 0.00272 0.00099 0.00000 0.00099 2.88187 R69 2.05708 -0.00039 -0.00024 0.00000 -0.00024 2.05684 R70 2.62976 0.00032 0.00000 0.00000 0.00000 2.62976 R71 2.05801 -0.00006 -0.00008 0.00000 -0.00008 2.05792 R72 2.63081 0.00033 -0.00006 0.00000 -0.00006 2.63075 R73 2.05744 0.00001 -0.00009 0.00000 -0.00009 2.05736 R74 2.65100 -0.00028 -0.00077 0.00000 -0.00077 2.65023 R75 2.89180 -0.00035 -0.00117 0.00000 -0.00117 2.89063 R76 2.07107 0.00022 -0.00024 0.00000 -0.00024 2.07083 R77 2.91548 0.00030 -0.00079 0.00000 -0.00079 2.91469 R78 2.90340 0.00226 0.00341 0.00000 0.00341 2.90681 R79 2.07652 -0.00049 -0.00033 0.00000 -0.00033 2.07619 R80 2.07249 0.00011 -0.00056 0.00000 -0.00056 2.07193 R81 2.07232 0.00017 -0.00063 0.00000 -0.00063 2.07169 R82 2.07366 -0.00056 -0.00067 0.00000 -0.00067 2.07299 R83 2.07413 0.00008 -0.00051 0.00000 -0.00051 2.07362 R84 2.07650 -0.00001 -0.00011 0.00000 -0.00011 2.07639 R85 2.06879 -0.00113 -0.00124 0.00000 -0.00124 2.06755 R86 2.90998 0.00001 -0.00099 0.00000 -0.00099 2.90899 R87 2.91815 -0.00009 -0.00042 0.00000 -0.00042 2.91773 R88 2.67481 0.00007 -0.00100 0.00000 -0.00100 2.67381 R89 2.67745 0.00240 0.00258 0.00000 0.00258 2.68004 R90 2.65219 0.00043 0.00099 0.00000 0.00099 2.65319 R91 2.88251 -0.00021 -0.00084 0.00000 -0.00084 2.88167 R92 2.05795 -0.00012 -0.00022 0.00000 -0.00022 2.05773 R93 2.62889 -0.00040 -0.00091 0.00000 -0.00091 2.62799 R94 2.05769 0.00008 0.00017 0.00000 0.00017 2.05786 R95 2.63404 0.00017 0.00103 0.00000 0.00103 2.63508 R96 2.05450 -0.00017 0.00002 0.00000 0.00002 2.05452 R97 2.64960 -0.00040 -0.00148 0.00000 -0.00148 2.64812 R98 2.88707 0.00059 -0.00097 0.00000 -0.00097 2.88610 R99 2.06059 -0.00003 -0.00069 0.00000 -0.00069 2.05990 R100 2.91028 -0.00002 -0.00055 0.00000 -0.00055 2.90973 R101 2.91511 0.00013 -0.00044 0.00000 -0.00044 2.91467 R102 2.07571 0.00020 0.00002 0.00000 0.00002 2.07573 R103 2.07589 -0.00011 -0.00008 0.00000 -0.00008 2.07581 R104 2.06881 0.00043 0.00063 0.00000 0.00063 2.06944 R105 2.07712 -0.00016 0.00005 0.00000 0.00005 2.07717 R106 2.07652 0.00000 0.00006 0.00000 0.00006 2.07658 R107 2.07538 0.00008 -0.00008 0.00000 -0.00008 2.07530 R108 2.07701 0.00055 0.00083 0.00000 0.00083 2.07784 R109 2.91855 0.00056 0.00081 0.00000 0.00081 2.91937 R110 2.90593 -0.00011 0.00011 0.00000 0.00011 2.90603 R111 2.07650 0.00008 0.00022 0.00000 0.00022 2.07671 R112 2.07691 -0.00007 -0.00015 0.00000 -0.00015 2.07676 R113 2.07648 -0.00044 -0.00039 0.00000 -0.00039 2.07609 R114 2.07363 0.00035 0.00038 0.00000 0.00038 2.07402 R115 2.07457 -0.00009 -0.00006 0.00000 -0.00006 2.07450 R116 2.07609 -0.00014 -0.00004 0.00000 -0.00004 2.07604 R117 2.07536 0.00008 0.00013 0.00000 0.00013 2.07549 R118 2.06895 -0.00028 0.00008 0.00000 0.00008 2.06903 R119 2.07564 0.00015 0.00025 0.00000 0.00025 2.07590 R120 2.07453 0.00001 0.00014 0.00000 0.00014 2.07467 R121 2.07657 0.00003 0.00002 0.00000 0.00002 2.07659 R122 2.07473 0.00011 0.00020 0.00000 0.00020 2.07492 A1 2.01147 -0.00456 0.00822 0.00000 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-0.00014 0.00133 0.00000 0.00133 -3.09103 D307 1.09310 -0.00005 0.00167 0.00000 0.00167 1.09476 D308 -0.98485 0.00018 0.00359 0.00000 0.00359 -0.98127 Item Value Threshold Converged? Maximum Force 0.011103 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.838862 0.001800 NO RMS Displacement 0.174581 0.001200 NO Predicted change in Energy=-3.304591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 21:41:14 2017, MaxMem= 2147483648 cpu: 211.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.69D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.889120 -0.381562 0.744035 2 33 0 -1.837818 0.034475 0.669593 3 32 0 0.011460 -0.552682 -0.909459 4 6 0 3.530091 -1.436428 0.305717 5 6 0 3.508177 -2.630277 -0.459054 6 6 0 4.727591 -3.233081 -0.799056 7 1 0 4.718222 -4.135221 -1.407721 8 6 0 5.943859 -2.709949 -0.364758 9 1 0 6.879541 -3.189606 -0.647876 10 6 0 5.948695 -1.593047 0.465460 11 1 0 6.891403 -1.208563 0.851193 12 6 0 4.756756 -0.949547 0.828128 13 6 0 2.224750 -3.309982 -0.929717 14 1 0 1.374343 -2.844142 -0.418239 15 6 0 2.181883 -4.803021 -0.546569 16 1 0 2.942748 -5.382066 -1.086769 17 1 0 1.198109 -5.217845 -0.804211 18 1 0 2.348375 -4.937003 0.529880 19 6 0 2.010387 -3.142363 -2.448036 20 1 0 1.950218 -2.086788 -2.737871 21 1 0 1.076939 -3.632715 -2.756280 22 1 0 2.843100 -3.600315 -2.999743 23 6 0 4.865281 0.210301 1.819782 24 1 0 3.857958 0.564869 2.061319 25 6 0 5.643973 1.404923 1.239475 26 1 0 6.679180 1.112887 1.013766 27 1 0 5.671708 2.226485 1.967748 28 1 0 5.177295 1.773943 0.320252 29 6 0 5.487660 -0.261674 3.150294 30 1 0 4.915155 -1.095273 3.576944 31 1 0 5.496130 0.565523 3.873643 32 1 0 6.523133 -0.595808 3.004990 33 6 0 2.457543 1.432604 0.090753 34 6 0 2.970309 1.650306 -1.215243 35 6 0 3.316246 2.955168 -1.593820 36 1 0 3.723495 3.120585 -2.589909 37 6 0 3.148129 4.034531 -0.727663 38 1 0 3.417659 5.040797 -1.044787 39 6 0 2.623342 3.814213 0.541636 40 1 0 2.475542 4.651517 1.221911 41 6 0 2.276858 2.525516 0.972124 42 6 0 3.194826 0.546153 -2.242756 43 1 0 2.818009 -0.388730 -1.829037 44 6 0 4.695812 0.346885 -2.526735 45 1 0 5.130720 1.263577 -2.949410 46 1 0 4.838813 -0.469004 -3.248180 47 1 0 5.234705 0.093012 -1.608988 48 6 0 2.424089 0.798511 -3.551695 49 1 0 1.344337 0.848569 -3.365776 50 1 0 2.618592 -0.017702 -4.260839 51 1 0 2.739745 1.738592 -4.023308 52 6 0 1.711343 2.401038 2.385746 53 1 0 1.576401 1.338831 2.622661 54 6 0 0.324824 3.069739 2.477858 55 1 0 0.399182 4.142729 2.251094 56 1 0 -0.090812 2.955790 3.488594 57 1 0 -0.378432 2.622087 1.764877 58 6 0 2.682189 2.973428 3.438068 59 1 0 3.660586 2.479882 3.375265 60 1 0 2.278157 2.826639 4.448877 61 1 0 2.834443 4.050521 3.286372 62 6 0 -3.036712 1.544235 0.101515 63 6 0 -2.619440 2.604049 -0.741191 64 6 0 -3.576570 3.521750 -1.199448 65 1 0 -3.261128 4.315692 -1.873864 66 6 0 -4.908041 3.443653 -0.802373 67 1 0 -5.637193 4.160730 -1.176635 68 6 0 -5.289931 2.457978 0.103519 69 1 0 -6.318792 2.418709 0.457332 70 6 0 -4.374247 1.509096 0.581001 71 6 0 -1.179326 2.824724 -1.191814 72 1 0 -0.521132 2.154192 -0.627876 73 6 0 -0.706581 4.262806 -0.896198 74 1 0 -1.234005 4.990366 -1.528305 75 1 0 0.368485 4.343276 -1.095932 76 1 0 -0.885887 4.526555 0.152676 77 6 0 -0.996840 2.505423 -2.685419 78 1 0 -1.204710 1.449171 -2.896335 79 1 0 0.035251 2.721665 -2.988943 80 1 0 -1.677229 3.118582 -3.292396 81 6 0 -4.884708 0.531975 1.641433 82 1 0 -4.070610 -0.135930 1.938428 83 6 0 -3.006754 -1.503355 0.095440 84 6 0 -3.550441 -1.588819 -1.208055 85 6 0 -4.392016 -2.669345 -1.517002 86 1 0 -4.821851 -2.731255 -2.515560 87 6 0 -4.672350 -3.660283 -0.582433 88 1 0 -5.329310 -4.489406 -0.840940 89 6 0 -4.094787 -3.592733 0.684955 90 1 0 -4.305059 -4.378133 1.406720 91 6 0 -3.261379 -2.525327 1.045215 92 6 0 -3.240286 -0.608016 -2.333753 93 1 0 -2.575488 0.164586 -1.947305 94 6 0 -4.499616 0.110827 -2.851652 95 1 0 -5.222053 -0.609521 -3.258748 96 1 0 -4.226797 0.811521 -3.652424 97 1 0 -4.981916 0.675500 -2.046805 98 6 0 -2.492399 -1.314564 -3.482833 99 1 0 -1.581017 -1.804692 -3.112184 100 1 0 -2.208534 -0.582325 -4.251457 101 1 0 -3.124132 -2.079608 -3.953646 102 6 0 -2.596426 -2.519259 2.420105 103 1 0 -2.511191 -1.472529 2.745824 104 6 0 -1.159765 -3.074176 2.298963 105 1 0 -1.189394 -4.123075 1.972435 106 1 0 -0.638699 -3.021223 3.265103 107 1 0 -0.582901 -2.501144 1.560159 108 6 0 -3.379464 -3.263635 3.514458 109 1 0 -4.416686 -2.909347 3.571090 110 1 0 -2.898562 -3.099739 4.487593 111 1 0 -3.396477 -4.346914 3.332447 112 6 0 -6.033680 -0.349873 1.120021 113 1 0 -6.364234 -1.041978 1.906144 114 1 0 -5.713759 -0.937399 0.253286 115 1 0 -6.893547 0.268150 0.827764 116 6 0 -5.303548 1.295300 2.916516 117 1 0 -4.472115 1.901166 3.299873 118 1 0 -5.610324 0.584117 3.696037 119 1 0 -6.149180 1.965603 2.713514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755492 0.0415919 0.0364119 Leave Link 202 at Sat Oct 7 21:41:15 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10971.8765726647 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3342479480 Hartrees. Nuclear repulsion after empirical dispersion term = 10971.5423247166 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 21:41:15 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.81D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8597878470 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1563 1576 1586 1593 1599 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 21:52:31 2017, MaxMem= 2147483648 cpu: 4179.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 21:52:32 2017, MaxMem= 2147483648 cpu: 6.6 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000559 -0.001136 0.002667 Ang= 0.34 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000518 0.004853 -0.011547 Ang= -1.44 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.88D-01 Max alpha theta= 4.319 degrees. Max beta theta= 4.327 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sat Oct 7 21:53:29 2017, MaxMem= 2147483648 cpu: 399.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22485114858 DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22485114858 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.828 Goal= None Shift= 0.000 Gap= 393.890 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=2.78D-03 OVMax= 2.12D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -8421.22488187187 Delta-E= -0.000030723284 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22488187187 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 1.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-01 0.954D+00 Coeff: 0.458D-01 0.954D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=6.84D-04 DE=-3.07D-05 OVMax= 2.12D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22612386198 Delta-E= -0.001241990110 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22612386198 IErMin= 1 ErrMin= 4.87D-05 ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-05 BMatP= 7.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=6.84D-04 DE=-1.24D-03 OVMax= 9.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -8421.22604725728 Delta-E= 0.000076604698 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22612386198 IErMin= 1 ErrMin= 4.87D-05 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 7.66D-05 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: 0.701D+00 0.299D+00 Coeff-En: 0.804D+00 0.196D+00 Coeff: 0.759D+00 0.241D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=2.11D-03 DE= 7.66D-05 OVMax= 1.05D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.55D-06 CP: 1.00D+00 8.96D-01 E= -8421.22613942054 Delta-E= -0.000092163264 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22613942054 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 7.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00 0.134D+00 0.627D+00 Coeff: 0.239D+00 0.134D+00 0.627D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.52D-03 DE=-9.22D-05 OVMax= 7.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-06 CP: 1.00D+00 9.52D-01 5.74D-01 E= -8421.22612840039 Delta-E= 0.000011020154 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22613942054 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01 0.409D-01 0.624D+00 0.314D+00 Coeff: 0.205D-01 0.409D-01 0.624D+00 0.314D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.11D-03 DE= 1.10D-05 OVMax= 5.71D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 9.34D-01 8.81D-01 3.06D-01 E= -8421.22614330019 Delta-E= -0.000014899801 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22614330019 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.198D-01 0.425D+00 0.239D+00 0.322D+00 Coeff: -0.608D-02 0.198D-01 0.425D+00 0.239D+00 0.322D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.15D-04 DE=-1.49D-05 OVMax= 5.92D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 9.38D-01 8.58D-01 3.74D-01 7.38D-01 E= -8421.22614405168 Delta-E= -0.000000751490 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22614405168 IErMin= 6 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.761D-02 0.174D+00 0.994D-01 0.170D+00 0.552D+00 Coeff: -0.393D-02 0.761D-02 0.174D+00 0.994D-01 0.170D+00 0.552D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.71D-05 DE=-7.51D-07 OVMax= 4.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 9.40D-01 8.59D-01 3.70D-01 7.66D-01 CP: 9.31D-01 E= -8421.22614405664 Delta-E= -0.000000004959 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22614405664 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.115D-02 0.317D-01 0.191D-01 0.558D-01 0.459D+00 Coeff-Com: 0.435D+00 Coeff: -0.165D-02 0.115D-02 0.317D-01 0.191D-01 0.558D-01 0.459D+00 Coeff: 0.435D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=1.12D-05 DE=-4.96D-09 OVMax= 3.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 9.40D-01 8.61D-01 3.70D-01 7.75D-01 CP: 9.86D-01 8.55D-01 E= -8421.22614406589 Delta-E= -0.000000009255 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22614406589 IErMin= 8 ErrMin= 7.08D-07 ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03-0.204D-03-0.385D-02-0.898D-03 0.136D-01 0.248D+00 Coeff-Com: 0.306D+00 0.438D+00 Coeff: -0.547D-03-0.204D-03-0.385D-02-0.898D-03 0.136D-01 0.248D+00 Coeff: 0.306D+00 0.438D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=4.70D-06 DE=-9.26D-09 OVMax= 9.22D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.41D-01 8.62D-01 3.70D-01 7.81D-01 CP: 9.97D-01 9.33D-01 9.39D-01 E= -8421.22614406673 Delta-E= -0.000000000837 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22614406673 IErMin= 9 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04-0.249D-03-0.808D-02-0.359D-02-0.170D-02 0.794D-01 Coeff-Com: 0.120D+00 0.298D+00 0.517D+00 Coeff: -0.974D-04-0.249D-03-0.808D-02-0.359D-02-0.170D-02 0.794D-01 Coeff: 0.120D+00 0.298D+00 0.517D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=3.45D-06 DE=-8.37D-10 OVMax= 9.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 9.41D-01 8.61D-01 3.72D-01 7.85D-01 CP: 1.01D+00 9.37D-01 9.84D-01 9.01D-01 E= -8421.22614406586 Delta-E= 0.000000000873 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22614406673 IErMin=10 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 5.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-04-0.126D-03-0.540D-02-0.253D-02-0.451D-02 0.604D-02 Coeff-Com: 0.237D-01 0.133D+00 0.404D+00 0.446D+00 Coeff: 0.418D-04-0.126D-03-0.540D-02-0.253D-02-0.451D-02 0.604D-02 Coeff: 0.237D-01 0.133D+00 0.404D+00 0.446D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=1.01D-06 DE= 8.73D-10 OVMax= 2.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.24D-09 CP: 1.00D+00 9.41D-01 8.61D-01 3.71D-01 7.86D-01 CP: 1.01D+00 9.46D-01 9.93D-01 9.85D-01 9.21D-01 E= -8421.22614406640 Delta-E= -0.000000000546 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22614406673 IErMin=11 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04-0.286D-04-0.213D-02-0.101D-02-0.278D-02-0.111D-01 Coeff-Com: -0.699D-02 0.309D-01 0.166D+00 0.299D+00 0.528D+00 Coeff: 0.528D-04-0.286D-04-0.213D-02-0.101D-02-0.278D-02-0.111D-01 Coeff: -0.699D-02 0.309D-01 0.166D+00 0.299D+00 0.528D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=4.62D-07 DE=-5.46D-10 OVMax= 1.67D-06 SCF Done: E(UB97D) = -8421.22614407 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403797082876D+03 PE=-4.195026955636D+04 EE= 1.415370400470D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 22:14:33 2017, MaxMem= 2147483648 cpu: 8657.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 22:14:37 2017, MaxMem= 2147483648 cpu: 24.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 22:14:37 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 22:16:32 2017, MaxMem= 2147483648 cpu: 924.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.83013061D-01 6.07206220D-02-3.42027624D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000403125 -0.000740358 0.001057994 2 33 0.000321114 0.000099596 -0.000807914 3 32 0.000144573 -0.000222262 0.000134143 4 6 -0.000009155 -0.000016842 -0.000321220 5 6 0.000342117 0.000081825 0.000633666 6 6 -0.000299475 -0.000246768 -0.000378287 7 1 0.000059981 -0.000057062 -0.000122377 8 6 0.000037309 0.000439947 -0.000174744 9 1 -0.000019709 -0.000032028 0.000017987 10 6 0.000277945 -0.000131473 0.000150043 11 1 0.000011367 0.000084745 -0.000051234 12 6 -0.000546263 0.000046541 0.000295292 13 6 -0.000051436 -0.000043624 -0.000241696 14 1 -0.000026013 -0.000125571 -0.000291743 15 6 0.000101929 0.000203671 0.000357840 16 1 -0.000090097 -0.000192581 0.000046546 17 1 -0.000015300 0.000088593 0.000045868 18 1 -0.000053606 -0.000025547 -0.000014238 19 6 -0.000198631 0.000169189 0.000221773 20 1 -0.000008999 -0.000353658 0.000237501 21 1 -0.000097004 0.000088486 0.000093630 22 1 0.000065390 -0.000041383 -0.000160421 23 6 0.000540311 -0.000183114 -0.000448607 24 1 -0.000144167 0.000115590 0.000072189 25 6 -0.000514079 0.000229515 -0.000309401 26 1 0.000008748 -0.000205120 0.000007582 27 1 -0.000141074 0.000030295 0.000083671 28 1 -0.000002052 0.000187893 0.000391428 29 6 0.000108026 -0.000208356 0.000067611 30 1 -0.000023423 0.000030768 -0.000051322 31 1 0.000031974 0.000022006 -0.000037037 32 1 -0.000066189 0.000056172 -0.000090476 33 6 0.000162756 0.000333954 -0.000285499 34 6 -0.000097452 -0.000170975 0.000128907 35 6 0.000461802 -0.000065113 0.000171903 36 1 0.000066274 -0.000215358 0.000169866 37 6 -0.000060512 0.000107487 -0.000458999 38 1 -0.000076103 -0.000044148 0.000008843 39 6 -0.000312387 -0.000246683 -0.000266249 40 1 -0.000161507 -0.000161540 -0.000852319 41 6 0.000253554 -0.001074701 0.000311331 42 6 -0.000003901 0.000400764 0.000189337 43 1 -0.000274674 0.000317689 -0.000263676 44 6 -0.000101205 -0.000224234 0.000047202 45 1 -0.000309068 0.000320058 -0.000145978 46 1 0.000159839 -0.000109370 0.000008054 47 1 -0.000332992 -0.000119059 0.000131736 48 6 0.000446014 -0.000440620 -0.000067571 49 1 0.000559414 -0.000231751 0.000213156 50 1 0.000003016 0.000157846 0.000022599 51 1 0.000169963 0.000064154 -0.000153939 52 6 -0.000078538 0.000133075 -0.000052350 53 1 0.000186649 0.000674134 -0.000537494 54 6 0.000326064 -0.000315209 0.000299790 55 1 -0.000065413 0.000533670 0.000377072 56 1 -0.000205942 -0.000180486 0.000027179 57 1 -0.000372263 0.000290882 -0.000209887 58 6 0.000140634 -0.000345783 -0.000042882 59 1 0.000256911 -0.000055620 0.000092804 60 1 0.000062749 0.000173856 -0.000050437 61 1 -0.000170012 0.000190922 0.000535589 62 6 0.000657184 0.000800812 -0.000834711 63 6 -0.000048074 0.000243164 -0.000327483 64 6 0.000288626 -0.000164254 0.000252248 65 1 0.000248165 0.000257760 0.000076148 66 6 -0.000084492 0.000078560 -0.000043284 67 1 0.000001870 0.000049869 0.000025670 68 6 -0.000045491 0.000110304 0.000159088 69 1 0.000019294 -0.000016973 0.000109430 70 6 0.000150209 0.000161730 -0.000351938 71 6 -0.000189841 -0.000161089 0.000647114 72 1 -0.000044712 -0.000268488 0.000381129 73 6 -0.000414691 -0.000076025 0.000172885 74 1 -0.000362364 -0.000007945 0.000136865 75 1 0.000027404 0.000017291 -0.000084474 76 1 -0.000090252 -0.000076726 0.000084698 77 6 -0.000255846 0.000003746 -0.000602220 78 1 -0.000201321 -0.000399337 -0.000179260 79 1 -0.000334344 0.000422984 -0.000315854 80 1 -0.000068283 -0.000072470 0.000047171 81 6 -0.000049818 -0.000509438 0.000382439 82 1 0.000417082 -0.000385164 -0.000088000 83 6 -0.001070330 -0.000044441 -0.000743273 84 6 0.000008936 -0.000333098 -0.000029581 85 6 -0.000010941 0.000394800 -0.000186559 86 1 -0.000013217 -0.000024710 0.000028811 87 6 -0.000119644 -0.000209325 -0.000167898 88 1 0.000040994 0.000031703 0.000011407 89 6 0.000324792 -0.000275940 0.000315601 90 1 0.000004895 -0.000010546 -0.000253019 91 6 0.000216404 0.000816782 0.000465518 92 6 0.000339900 -0.000094988 0.000229064 93 1 0.000056455 -0.000015863 0.000111680 94 6 -0.000091478 0.000025825 0.000169438 95 1 0.000085263 0.000049999 -0.000092172 96 1 0.000033507 0.000019397 0.000091306 97 1 0.000042773 -0.000110286 0.000205357 98 6 0.000023537 -0.000077572 -0.000000645 99 1 0.000021471 0.000065631 -0.000093417 100 1 -0.000083597 0.000029957 -0.000013025 101 1 0.000054734 0.000052277 0.000049246 102 6 -0.000047048 0.000357577 0.000050407 103 1 0.000063916 -0.000213495 0.000203947 104 6 0.000139109 -0.000055876 -0.000045214 105 1 -0.000079516 0.000038630 -0.000071170 106 1 0.000085710 -0.000072457 -0.000001071 107 1 -0.000251683 0.000586326 0.000136715 108 6 -0.000319824 0.000103043 -0.000133950 109 1 0.000199103 -0.000015076 0.000104024 110 1 0.000008502 -0.000064007 -0.000071998 111 1 -0.000203612 -0.000084914 0.000218232 112 6 -0.000036530 0.000180837 -0.000041390 113 1 -0.000019429 -0.000016256 0.000064106 114 1 0.000024013 0.000022533 0.000167442 115 1 0.000098210 0.000019666 0.000015930 116 6 0.000041534 0.000088725 -0.000079639 117 1 0.000021655 0.000011060 0.000029801 118 1 -0.000015886 0.000013712 0.000008067 119 1 0.000026110 -0.000044866 -0.000061874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074701 RMS 0.000259715 Leave Link 716 at Sat Oct 7 22:16:33 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691488 RMS 0.000575312 Search for a local minimum. Step number 65 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57531D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 51 57 60 61 62 59 64 63 65 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 ITU= 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 ITU= 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -9.16220 0.00000 0.00145 0.00188 0.00225 Eigenvalues --- 0.00229 0.00230 0.00231 0.00232 0.00234 Eigenvalues --- 0.00236 0.00240 0.00243 0.00248 0.00256 Eigenvalues --- 0.00263 0.00272 0.00340 0.00450 0.00569 Eigenvalues --- 0.00640 0.00782 0.00804 0.00957 0.01065 Eigenvalues --- 0.01180 0.01206 0.01232 0.01283 0.01354 Eigenvalues --- 0.01355 0.01418 0.01457 0.01517 0.01800 Eigenvalues --- 0.01969 0.01984 0.02054 0.02077 0.02108 Eigenvalues --- 0.02115 0.02117 0.02121 0.02134 0.02140 Eigenvalues --- 0.02148 0.02153 0.02160 0.02165 0.02180 Eigenvalues --- 0.02183 0.02189 0.02197 0.02225 0.02276 Eigenvalues --- 0.02446 0.02546 0.02802 0.02883 0.03370 Eigenvalues --- 0.03457 0.03689 0.03723 0.03744 0.03819 Eigenvalues --- 0.03949 0.03984 0.04197 0.04251 0.04438 Eigenvalues --- 0.04681 0.04752 0.04807 0.04863 0.04928 Eigenvalues --- 0.04962 0.04991 0.05037 0.05240 0.05275 Eigenvalues --- 0.05327 0.05352 0.05370 0.05385 0.05402 Eigenvalues --- 0.05412 0.05436 0.05442 0.05445 0.05451 Eigenvalues --- 0.05461 0.05465 0.05474 0.05488 0.05496 Eigenvalues --- 0.05497 0.05500 0.05520 0.05531 0.05545 Eigenvalues --- 0.05550 0.05552 0.05562 0.05568 0.05572 Eigenvalues --- 0.05576 0.05580 0.05587 0.05597 0.05604 Eigenvalues --- 0.05618 0.05637 0.05647 0.05660 0.05740 Eigenvalues --- 0.05748 0.05835 0.06045 0.06557 0.07422 Eigenvalues --- 0.07796 0.07976 0.08633 0.09286 0.10063 Eigenvalues --- 0.11197 0.12855 0.13309 0.14072 0.14612 Eigenvalues --- 0.14619 0.14879 0.15382 0.15429 0.15610 Eigenvalues --- 0.15788 0.15817 0.15899 0.15938 0.15948 Eigenvalues --- 0.15962 0.15976 0.15983 0.15990 0.15993 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16006 0.16007 0.16010 0.16011 Eigenvalues --- 0.16015 0.16018 0.16022 0.16024 0.16028 Eigenvalues --- 0.16036 0.16039 0.16048 0.16059 0.16083 Eigenvalues --- 0.16090 0.16097 0.16117 0.16168 0.16171 Eigenvalues --- 0.16191 0.16233 0.16266 0.16327 0.16414 Eigenvalues --- 0.16589 0.16818 0.17047 0.17407 0.17484 Eigenvalues --- 0.17695 0.17910 0.18139 0.18349 0.18659 Eigenvalues --- 0.18926 0.18988 0.19133 0.19562 0.19692 Eigenvalues --- 0.20046 0.20844 0.21987 0.22118 0.22155 Eigenvalues --- 0.22176 0.23352 0.23506 0.23582 0.23777 Eigenvalues --- 0.23978 0.24344 0.24577 0.24813 0.24936 Eigenvalues --- 0.25115 0.25200 0.25915 0.26950 0.27427 Eigenvalues --- 0.27780 0.28109 0.28161 0.28218 0.28297 Eigenvalues --- 0.28310 0.28321 0.28366 0.28398 0.28439 Eigenvalues --- 0.28472 0.28514 0.28619 0.28693 0.28834 Eigenvalues --- 0.28897 0.29179 0.29556 0.29735 0.30021 Eigenvalues --- 0.30454 0.30875 0.31226 0.31518 0.31697 Eigenvalues --- 0.32312 0.32877 0.33571 0.33591 0.33758 Eigenvalues --- 0.33768 0.33784 0.33787 0.33793 0.33794 Eigenvalues --- 0.33804 0.33807 0.33811 0.33818 0.33823 Eigenvalues --- 0.33827 0.33840 0.33844 0.33854 0.33865 Eigenvalues --- 0.33871 0.33882 0.33885 0.33887 0.33895 Eigenvalues --- 0.33898 0.33902 0.33911 0.33917 0.33922 Eigenvalues --- 0.33932 0.33935 0.33942 0.33957 0.33973 Eigenvalues --- 0.33995 0.34022 0.34034 0.34043 0.34076 Eigenvalues --- 0.34093 0.34123 0.34139 0.34174 0.34212 Eigenvalues --- 0.34226 0.34265 0.34353 0.34390 0.34447 Eigenvalues --- 0.34508 0.34589 0.34664 0.34735 0.34840 Eigenvalues --- 0.34901 0.34916 0.34919 0.34921 0.34934 Eigenvalues --- 0.34978 0.34995 0.35025 0.35058 0.35115 Eigenvalues --- 0.35212 0.35367 0.35396 0.35540 0.36795 Eigenvalues --- 0.37045 0.38080 0.38913 0.39543 0.40316 Eigenvalues --- 0.41887 0.42037 0.42861 0.43293 0.43757 Eigenvalues --- 0.43980 0.44932 0.45197 0.45266 0.45517 Eigenvalues --- 0.45561 0.45664 0.45826 0.46370 0.46556 Eigenvalues --- 0.46629 0.46811 0.47120 0.49393 0.60835 Eigenvalues --- 0.62967 0.73365 0.77596 0.93395 1.03072 Eigenvalues --- 1.67663 Eigenvalue 1 is -9.16D+00 should be greater than 0.000000 Eigenvector: A7 A116 A3 A117 A9 1 -0.27814 0.27060 -0.26047 -0.23513 -0.21495 A4 A8 A2 D19 D11 1 0.18661 0.17738 0.17181 0.17050 0.16455 RFO step: Lambda=-9.16221847D+00 EMin=-9.16220265D+00 I= 1 Eig= -9.16D+00 Dot1= -1.50D-03 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.50D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.41D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11812267 RMS(Int)= 0.00129603 Iteration 2 RMS(Cart)= 0.01374530 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00005015 RMS(Int)= 0.00001709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 ITry= 1 IFail=0 DXMaxC= 6.17D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73901 0.00028 0.00000 0.00067 0.00067 4.73968 R2 3.77834 0.00064 0.00000 0.00969 0.00969 3.78803 R3 3.79881 0.00037 0.00000 0.00496 0.00496 3.80377 R4 4.72733 -0.00081 0.00000 -0.00410 -0.00410 4.72323 R5 3.79804 -0.00025 0.00000 -0.00242 -0.00242 3.79562 R6 3.80816 0.00034 0.00000 0.00176 0.00176 3.80992 R7 2.67957 -0.00024 0.00000 -0.00131 -0.00131 2.67826 R8 2.68226 0.00058 0.00000 0.00842 0.00843 2.69069 R9 2.64963 0.00008 0.00000 0.00390 0.00390 2.65352 R10 2.88498 -0.00048 0.00000 -0.00004 -0.00004 2.88494 R11 2.05661 0.00002 0.00000 0.00008 0.00008 2.05669 R12 2.63316 -0.00052 0.00000 -0.00537 -0.00537 2.62779 R13 2.05774 0.00000 0.00000 -0.00006 -0.00006 2.05768 R14 2.62988 0.00010 0.00000 0.00208 0.00207 2.63196 R15 2.05739 -0.00007 0.00000 -0.00095 -0.00095 2.05644 R16 2.64989 0.00003 0.00000 0.00093 0.00093 2.65082 R17 2.89097 -0.00030 0.00000 -0.00106 -0.00106 2.88991 R18 2.07165 -0.00014 0.00000 0.00121 0.00121 2.07286 R19 2.91398 0.00018 0.00000 0.00237 0.00237 2.91635 R20 2.91492 -0.00042 0.00000 -0.00384 -0.00384 2.91108 R21 2.07528 -0.00003 0.00000 -0.00133 -0.00133 2.07395 R22 2.07549 0.00003 0.00000 0.00009 0.00009 2.07559 R23 2.07389 0.00000 0.00000 -0.00001 -0.00001 2.07388 R24 2.07170 0.00028 0.00000 0.00113 0.00113 2.07283 R25 2.07593 -0.00005 0.00000 0.00047 0.00047 2.07640 R26 2.07656 0.00003 0.00000 0.00003 0.00003 2.07659 R27 2.06902 -0.00013 0.00000 -0.00277 -0.00277 2.06625 R28 2.90934 -0.00008 0.00000 -0.00036 -0.00036 2.90898 R29 2.91556 -0.00013 0.00000 0.00002 0.00002 2.91558 R30 2.07688 -0.00002 0.00000 -0.00135 -0.00135 2.07553 R31 2.07536 0.00002 0.00000 0.00086 0.00086 2.07621 R32 2.06917 -0.00037 0.00000 -0.00483 -0.00483 2.06434 R33 2.07412 0.00001 0.00000 0.00003 0.00003 2.07416 R34 2.07660 -0.00004 0.00000 -0.00035 -0.00035 2.07625 R35 2.07437 0.00009 0.00000 0.00031 0.00031 2.07468 R36 2.68311 -0.00021 0.00000 0.00998 0.00998 2.69309 R37 2.67509 0.00004 0.00000 0.00828 0.00828 2.68337 R38 2.64943 0.00006 0.00000 0.00022 0.00022 2.64966 R39 2.88166 0.00003 0.00000 0.00450 0.00450 2.88616 R40 2.05747 -0.00012 0.00000 -0.00070 -0.00070 2.05677 R41 2.63447 -0.00044 0.00000 -0.00544 -0.00544 2.62902 R42 2.05779 0.00004 0.00000 0.00004 0.00004 2.05784 R43 2.62873 0.00009 0.00000 -0.00085 -0.00085 2.62788 R44 2.05772 -0.00050 0.00000 -0.00185 -0.00185 2.05587 R45 2.64974 0.00086 0.00000 0.00324 0.00324 2.65298 R46 2.88679 0.00065 0.00000 0.00852 0.00852 2.89530 R47 2.05899 0.00016 0.00000 -0.00492 -0.00492 2.05407 R48 2.91123 0.00057 0.00000 0.00274 0.00274 2.91396 R49 2.90983 0.00069 0.00000 0.00854 0.00854 2.91837 R50 2.07709 -0.00018 0.00000 -0.00083 -0.00083 2.07626 R51 2.07578 -0.00012 0.00000 -0.00108 -0.00108 2.07470 R52 2.06760 0.00028 0.00000 0.00327 0.00327 2.07087 R53 2.07262 0.00055 0.00000 0.00377 0.00377 2.07639 R54 2.07605 0.00009 0.00000 0.00106 0.00106 2.07711 R55 2.07510 -0.00002 0.00000 0.00053 0.00053 2.07563 R56 2.07235 0.00056 0.00000 0.00209 0.00209 2.07444 R57 2.91415 -0.00033 0.00000 -0.00656 -0.00656 2.90759 R58 2.91383 0.00022 0.00000 0.00251 0.00251 2.91634 R59 2.07720 -0.00059 0.00000 -0.00472 -0.00472 2.07248 R60 2.07640 -0.00008 0.00000 0.00068 0.00068 2.07708 R61 2.07294 0.00006 0.00000 -0.00074 -0.00074 2.07220 R62 2.07422 -0.00027 0.00000 0.00110 0.00110 2.07532 R63 2.07571 0.00002 0.00000 0.00023 0.00023 2.07594 R64 2.07554 -0.00025 0.00000 -0.00304 -0.00304 2.07250 R65 2.67747 -0.00006 0.00000 -0.00200 -0.00199 2.67547 R66 2.68590 0.00033 0.00000 0.00105 0.00105 2.68695 R67 2.65119 0.00019 0.00000 -0.00073 -0.00073 2.65047 R68 2.88187 0.00186 0.00000 0.01021 0.01021 2.89208 R69 2.05684 -0.00027 0.00000 -0.00153 -0.00153 2.05530 R70 2.62976 0.00021 0.00000 0.00187 0.00187 2.63163 R71 2.05792 -0.00003 0.00000 -0.00034 -0.00034 2.05759 R72 2.63075 0.00025 0.00000 0.00179 0.00179 2.63254 R73 2.05736 0.00005 0.00000 0.00018 0.00018 2.05754 R74 2.65023 -0.00015 0.00000 -0.00152 -0.00152 2.64871 R75 2.89063 -0.00014 0.00000 -0.00261 -0.00261 2.88802 R76 2.07083 0.00007 0.00000 0.00287 0.00287 2.07370 R77 2.91469 0.00032 0.00000 -0.00091 -0.00091 2.91378 R78 2.90681 0.00113 0.00000 0.00911 0.00911 2.91591 R79 2.07619 -0.00029 0.00000 -0.00167 -0.00167 2.07452 R80 2.07193 -0.00001 0.00000 -0.00205 -0.00205 2.06989 R81 2.07169 0.00008 0.00000 -0.00086 -0.00086 2.07082 R82 2.07299 -0.00035 0.00000 -0.00367 -0.00367 2.06932 R83 2.07362 0.00022 0.00000 0.00246 0.00246 2.07609 R84 2.07639 -0.00004 0.00000 0.00014 0.00014 2.07653 R85 2.06755 -0.00056 0.00000 -0.00619 -0.00619 2.06136 R86 2.90899 0.00011 0.00000 -0.00016 -0.00016 2.90883 R87 2.91773 -0.00009 0.00000 -0.00067 -0.00067 2.91706 R88 2.67381 -0.00027 0.00000 0.00082 0.00082 2.67463 R89 2.68004 0.00142 0.00000 0.01038 0.01038 2.69042 R90 2.65319 0.00006 0.00000 0.00464 0.00464 2.65782 R91 2.88167 -0.00041 0.00000 -0.00001 -0.00001 2.88166 R92 2.05773 -0.00003 0.00000 -0.00078 -0.00078 2.05695 R93 2.62799 -0.00024 0.00000 -0.00185 -0.00185 2.62614 R94 2.05786 0.00004 0.00000 0.00052 0.00052 2.05839 R95 2.63508 0.00014 0.00000 0.00097 0.00097 2.63604 R96 2.05452 -0.00017 0.00000 -0.00014 -0.00014 2.05438 R97 2.64812 0.00003 0.00000 -0.00421 -0.00421 2.64391 R98 2.88610 0.00048 0.00000 -0.00050 -0.00050 2.88560 R99 2.05990 0.00003 0.00000 -0.00011 -0.00011 2.05979 R100 2.90973 -0.00003 0.00000 0.00007 0.00007 2.90980 R101 2.91467 0.00006 0.00000 0.00222 0.00222 2.91689 R102 2.07573 0.00012 0.00000 0.00080 0.00080 2.07653 R103 2.07581 -0.00008 0.00000 -0.00035 -0.00035 2.07546 R104 2.06944 0.00022 0.00000 0.00255 0.00255 2.07199 R105 2.07717 -0.00003 0.00000 -0.00001 -0.00001 2.07716 R106 2.07658 0.00000 0.00000 0.00014 0.00014 2.07672 R107 2.07530 0.00004 0.00000 0.00047 0.00047 2.07577 R108 2.07784 0.00028 0.00000 0.00417 0.00417 2.08201 R109 2.91937 0.00017 0.00000 0.00332 0.00332 2.92269 R110 2.90603 -0.00007 0.00000 -0.00040 -0.00040 2.90563 R111 2.07671 0.00007 0.00000 0.00044 0.00044 2.07715 R112 2.07676 -0.00004 0.00000 0.00001 0.00001 2.07677 R113 2.07609 -0.00037 0.00000 -0.00131 -0.00131 2.07479 R114 2.07402 0.00021 0.00000 0.00174 0.00174 2.07576 R115 2.07450 -0.00006 0.00000 -0.00049 -0.00049 2.07402 R116 2.07604 -0.00010 0.00000 -0.00053 -0.00053 2.07551 R117 2.07549 0.00003 0.00000 0.00044 0.00044 2.07593 R118 2.06903 -0.00014 0.00000 -0.00013 -0.00013 2.06890 R119 2.07590 0.00008 0.00000 0.00081 0.00081 2.07671 R120 2.07467 -0.00001 0.00000 0.00045 0.00045 2.07513 R121 2.07659 0.00001 0.00000 0.00019 0.00019 2.07678 R122 2.07492 0.00005 0.00000 0.00066 0.00066 2.07559 A1 2.01968 -0.00179 0.00000 -0.00859 -0.00837 2.01131 A2 1.62985 -0.00145 0.00000 -0.02148 -0.02136 1.60849 A3 1.74448 0.00198 0.00000 0.03256 0.03255 1.77703 A4 2.02513 -0.00368 0.00000 -0.02333 -0.02332 2.00181 A5 1.64070 0.00092 0.00000 -0.00059 -0.00045 1.64025 A6 1.71803 0.00120 0.00000 0.01409 0.01413 1.73216 A7 1.69238 0.00343 0.00000 0.03477 0.03477 1.72715 A8 2.15286 -0.00146 0.00000 -0.02217 -0.02218 2.13069 A9 2.03491 0.00199 0.00000 0.02687 0.02686 2.06177 A10 2.09517 -0.00054 0.00000 -0.00480 -0.00480 2.09037 A11 2.07067 0.00058 0.00000 0.00575 0.00575 2.07642 A12 2.15810 -0.00008 0.00000 -0.00525 -0.00526 2.15285 A13 2.05438 -0.00049 0.00000 -0.00050 -0.00050 2.05388 A14 2.07660 -0.00002 0.00000 0.00032 0.00032 2.07692 A15 2.12016 -0.00007 0.00000 -0.00144 -0.00144 2.11872 A16 2.08638 0.00009 0.00000 0.00112 0.00112 2.08749 A17 2.09859 0.00014 0.00000 0.00137 0.00137 2.09996 A18 2.08320 -0.00021 0.00000 -0.00153 -0.00153 2.08167 A19 2.10092 0.00007 0.00000 0.00017 0.00017 2.10110 A20 2.09185 -0.00025 0.00000 -0.00342 -0.00342 2.08843 A21 2.11722 0.00035 0.00000 0.00469 0.00469 2.12190 A22 2.07409 -0.00010 0.00000 -0.00126 -0.00126 2.07284 A23 2.07372 -0.00013 0.00000 -0.00264 -0.00264 2.07108 A24 2.16511 0.00082 0.00000 0.00957 0.00957 2.17469 A25 2.04347 -0.00069 0.00000 -0.00691 -0.00691 2.03656 A26 1.89558 0.00021 0.00000 0.00126 0.00126 1.89684 A27 1.95827 -0.00039 0.00000 -0.00124 -0.00124 1.95703 A28 1.95186 -0.00019 0.00000 -0.00296 -0.00296 1.94889 A29 1.84829 -0.00001 0.00000 -0.00095 -0.00095 1.84734 A30 1.88101 -0.00024 0.00000 -0.00136 -0.00136 1.87965 A31 1.92402 0.00063 0.00000 0.00528 0.00528 1.92931 A32 1.94877 -0.00027 0.00000 -0.00100 -0.00100 1.94778 A33 1.90955 0.00021 0.00000 0.00179 0.00179 1.91134 A34 1.93661 -0.00003 0.00000 -0.00044 -0.00044 1.93617 A35 1.88184 0.00008 0.00000 -0.00004 -0.00004 1.88179 A36 1.88915 0.00005 0.00000 0.00015 0.00015 1.88930 A37 1.89639 -0.00004 0.00000 -0.00047 -0.00047 1.89592 A38 1.95248 -0.00048 0.00000 -0.00572 -0.00571 1.94677 A39 1.92386 -0.00012 0.00000 0.00012 0.00012 1.92398 A40 1.92154 0.00036 0.00000 0.00337 0.00337 1.92491 A41 1.88491 0.00028 0.00000 0.00224 0.00223 1.88714 A42 1.88612 0.00005 0.00000 0.00058 0.00058 1.88670 A43 1.89337 -0.00007 0.00000 -0.00048 -0.00049 1.89288 A44 1.89996 0.00005 0.00000 -0.00161 -0.00161 1.89835 A45 1.96042 0.00008 0.00000 -0.00030 -0.00030 1.96012 A46 1.93445 -0.00006 0.00000 0.00319 0.00318 1.93763 A47 1.87257 0.00021 0.00000 0.00404 0.00404 1.87660 A48 1.85455 -0.00004 0.00000 -0.00094 -0.00093 1.85362 A49 1.93734 -0.00023 0.00000 -0.00434 -0.00434 1.93300 A50 1.92585 0.00034 0.00000 0.00130 0.00130 1.92715 A51 1.92121 -0.00006 0.00000 -0.00156 -0.00156 1.91965 A52 1.94161 -0.00029 0.00000 -0.00130 -0.00130 1.94030 A53 1.88723 -0.00016 0.00000 0.00001 0.00001 1.88724 A54 1.89504 0.00005 0.00000 -0.00009 -0.00009 1.89495 A55 1.89162 0.00012 0.00000 0.00171 0.00171 1.89333 A56 1.93600 -0.00003 0.00000 -0.00025 -0.00025 1.93576 A57 1.91824 0.00000 0.00000 -0.00099 -0.00099 1.91725 A58 1.93852 -0.00008 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2.07930 -0.00026 0.00000 0.00094 0.00094 2.08025 A78 2.16578 -0.00332 0.00000 -0.01873 -0.01873 2.14704 A79 2.03809 0.00359 0.00000 0.01778 0.01778 2.05586 A80 1.89073 0.00032 0.00000 0.00429 0.00429 1.89502 A81 1.94048 0.00061 0.00000 -0.00027 -0.00027 1.94021 A82 1.96105 -0.00132 0.00000 -0.00348 -0.00348 1.95757 A83 1.87126 -0.00045 0.00000 -0.00434 -0.00434 1.86693 A84 1.86533 0.00003 0.00000 -0.00032 -0.00031 1.86501 A85 1.93070 0.00081 0.00000 0.00407 0.00407 1.93477 A86 1.92679 0.00055 0.00000 0.00482 0.00482 1.93161 A87 1.92195 -0.00034 0.00000 -0.00430 -0.00430 1.91765 A88 1.93400 0.00029 0.00000 0.00319 0.00319 1.93719 A89 1.89166 -0.00022 0.00000 -0.00150 -0.00149 1.89017 A90 1.89778 -0.00032 0.00000 -0.00262 -0.00263 1.89515 A91 1.89066 0.00002 0.00000 0.00023 0.00023 1.89089 A92 1.93494 -0.00012 0.00000 0.00127 0.00127 1.93621 A93 1.91594 -0.00011 0.00000 -0.00115 -0.00115 1.91479 A94 1.94068 0.00035 0.00000 0.00308 0.00308 1.94376 A95 1.89402 0.00012 0.00000 -0.00165 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D200 -1.09057 0.00033 0.00000 0.00087 0.00087 -1.08970 D201 -1.19317 -0.00044 0.00000 -0.00478 -0.00478 -1.19795 D202 2.99839 -0.00034 0.00000 -0.00283 -0.00283 2.99556 D203 0.90881 -0.00028 0.00000 -0.00322 -0.00322 0.90560 D204 3.01225 -0.00002 0.00000 0.00058 0.00058 3.01283 D205 0.92063 0.00008 0.00000 0.00252 0.00253 0.92316 D206 -1.16895 0.00015 0.00000 0.00214 0.00215 -1.16680 D207 0.98036 0.00021 0.00000 0.00189 0.00188 0.98224 D208 -1.11126 0.00031 0.00000 0.00383 0.00383 -1.10743 D209 3.08234 0.00037 0.00000 0.00345 0.00344 3.08579 D210 -1.09597 0.00036 0.00000 0.00015 0.00014 -1.09583 D211 3.09249 0.00052 0.00000 0.00143 0.00141 3.09391 D212 1.00294 0.00040 0.00000 0.00119 0.00118 1.00412 D213 0.99149 0.00014 0.00000 0.00101 0.00102 0.99251 D214 -1.10323 0.00031 0.00000 0.00228 0.00229 -1.10094 D215 3.09040 0.00019 0.00000 0.00205 0.00206 3.09246 D216 3.01443 -0.00045 0.00000 -0.00269 -0.00269 3.01174 D217 0.91970 -0.00028 0.00000 -0.00142 -0.00141 0.91829 D218 -1.16985 -0.00040 0.00000 -0.00165 -0.00164 -1.17150 D219 3.13213 0.00007 0.00000 -0.00006 -0.00006 3.13207 D220 1.03711 0.00012 0.00000 0.00024 0.00024 1.03735 D221 -1.06892 0.00003 0.00000 -0.00003 -0.00003 -1.06896 D222 1.03580 -0.00002 0.00000 -0.00026 -0.00026 1.03554 D223 -1.05922 0.00003 0.00000 0.00004 0.00004 -1.05919 D224 3.11793 -0.00006 0.00000 -0.00024 -0.00024 3.11769 D225 -0.98426 -0.00002 0.00000 -0.00075 -0.00075 -0.98502 D226 -3.07928 0.00003 0.00000 -0.00045 -0.00045 -3.07974 D227 1.09787 -0.00006 0.00000 -0.00073 -0.00073 1.09714 D228 -0.98205 0.00015 0.00000 0.00129 0.00129 -0.98076 D229 -3.08068 0.00014 0.00000 0.00149 0.00149 -3.07919 D230 1.11497 0.00013 0.00000 0.00124 0.00124 1.11621 D231 1.08267 -0.00001 0.00000 -0.00012 -0.00012 1.08255 D232 -1.01596 -0.00002 0.00000 0.00008 0.00008 -1.01588 D233 -3.10350 -0.00003 0.00000 -0.00017 -0.00017 -3.10366 D234 3.11440 -0.00013 0.00000 -0.00117 -0.00117 3.11322 D235 1.01576 -0.00014 0.00000 -0.00097 -0.00097 1.01479 D236 -1.07177 -0.00015 0.00000 -0.00123 -0.00123 -1.07300 D237 -3.10491 0.00049 0.00000 0.00371 0.00371 -3.10120 D238 0.08122 0.00006 0.00000 0.00068 0.00068 0.08191 D239 0.05055 -0.00025 0.00000 -0.00126 -0.00126 0.04930 D240 -3.04650 -0.00068 0.00000 -0.00429 -0.00429 -3.05079 D241 3.11717 -0.00059 0.00000 -0.00466 -0.00466 3.11251 D242 -0.07574 -0.00061 0.00000 -0.00487 -0.00487 -0.08061 D243 -0.03768 0.00010 0.00000 0.00009 0.00009 -0.03759 D244 3.05260 0.00008 0.00000 -0.00012 -0.00012 3.05248 D245 3.12852 -0.00003 0.00000 -0.00049 -0.00048 3.12803 D246 -0.02482 0.00020 0.00000 0.00108 0.00108 -0.02374 D247 -0.05439 0.00035 0.00000 0.00240 0.00240 -0.05200 D248 3.07545 0.00058 0.00000 0.00397 0.00396 3.07941 D249 -0.03645 0.00029 0.00000 0.00140 0.00140 -0.03505 D250 -2.09271 0.00057 0.00000 0.00418 0.00418 -2.08853 D251 2.00961 0.00041 0.00000 0.00218 0.00218 2.01180 D252 -3.13417 -0.00014 0.00000 -0.00156 -0.00156 -3.13573 D253 1.09276 0.00015 0.00000 0.00122 0.00122 1.09398 D254 -1.08810 -0.00002 0.00000 -0.00077 -0.00078 -1.08888 D255 3.13946 -0.00012 0.00000 -0.00071 -0.00071 3.13875 D256 -0.01387 0.00001 0.00000 0.00012 0.00012 -0.01375 D257 -0.01399 0.00011 0.00000 0.00087 0.00087 -0.01312 D258 3.11586 0.00024 0.00000 0.00170 0.00170 3.11756 D259 -3.12522 -0.00002 0.00000 0.00013 0.00013 -3.12509 D260 0.02741 -0.00019 0.00000 -0.00128 -0.00128 0.02613 D261 0.00465 0.00011 0.00000 0.00097 0.00097 0.00562 D262 -3.12591 -0.00006 0.00000 -0.00044 -0.00045 -3.12635 D263 -0.00169 0.00013 0.00000 0.00118 0.00118 -0.00051 D264 -3.09296 0.00013 0.00000 0.00137 0.00137 -3.09159 D265 -3.13220 -0.00003 0.00000 -0.00024 -0.00024 -3.13244 D266 0.05971 -0.00003 0.00000 -0.00004 -0.00005 0.05967 D267 0.62230 -0.00013 0.00000 -0.00045 -0.00045 0.62185 D268 -1.40299 -0.00054 0.00000 -0.00371 -0.00371 -1.40670 D269 2.69471 -0.00002 0.00000 0.00103 0.00103 2.69574 D270 -2.57093 -0.00016 0.00000 -0.00065 -0.00066 -2.57159 D271 1.68696 -0.00057 0.00000 -0.00392 -0.00392 1.68305 D272 -0.49852 -0.00005 0.00000 0.00083 0.00083 -0.49770 D273 -1.06514 -0.00011 0.00000 -0.00029 -0.00029 -1.06543 D274 3.13247 -0.00014 0.00000 -0.00041 -0.00040 3.13207 D275 1.04250 -0.00008 0.00000 0.00009 0.00009 1.04259 D276 -3.14057 0.00011 0.00000 0.00028 0.00028 -3.14029 D277 1.05704 0.00007 0.00000 0.00017 0.00017 1.05721 D278 -1.03293 0.00014 0.00000 0.00066 0.00066 -1.03227 D279 1.11225 -0.00003 0.00000 -0.00049 -0.00049 1.11176 D280 -0.97332 -0.00007 0.00000 -0.00060 -0.00060 -0.97393 D281 -3.06329 0.00000 0.00000 -0.00011 -0.00011 -3.06340 D282 -0.97206 -0.00003 0.00000 0.00007 0.00007 -0.97199 D283 -3.06717 -0.00008 0.00000 -0.00084 -0.00084 -3.06801 D284 1.12554 -0.00008 0.00000 -0.00072 -0.00072 1.12482 D285 1.09015 0.00006 0.00000 0.00155 0.00155 1.09170 D286 -1.00496 0.00002 0.00000 0.00064 0.00064 -1.00432 D287 -3.09543 0.00001 0.00000 0.00076 0.00076 -3.09467 D288 3.11669 0.00012 0.00000 0.00078 0.00078 3.11748 D289 1.02159 0.00007 0.00000 -0.00013 -0.00013 1.02145 D290 -1.06889 0.00006 0.00000 -0.00001 -0.00001 -1.06890 D291 -1.10699 -0.00016 0.00000 -0.00099 -0.00099 -1.10798 D292 3.07983 -0.00006 0.00000 0.00005 0.00005 3.07988 D293 0.97846 -0.00017 0.00000 -0.00078 -0.00077 0.97768 D294 -3.13968 -0.00018 0.00000 -0.00153 -0.00154 -3.14121 D295 1.04715 -0.00007 0.00000 -0.00050 -0.00050 1.04665 D296 -1.05423 -0.00018 0.00000 -0.00133 -0.00133 -1.05555 D297 1.11657 0.00009 0.00000 -0.00033 -0.00033 1.11624 D298 -0.97980 0.00020 0.00000 0.00071 0.00071 -0.97908 D299 -3.08117 0.00009 0.00000 -0.00012 -0.00012 -3.08129 D300 -0.91821 -0.00002 0.00000 -0.00073 -0.00073 -0.91894 D301 -3.01560 0.00004 0.00000 -0.00030 -0.00030 -3.01590 D302 1.19156 0.00017 0.00000 0.00083 0.00083 1.19239 D303 1.16287 -0.00003 0.00000 -0.00041 -0.00041 1.16246 D304 -0.93452 0.00003 0.00000 0.00002 0.00002 -0.93451 D305 -3.01056 0.00016 0.00000 0.00115 0.00115 -3.00940 D306 -3.09103 -0.00003 0.00000 -0.00021 -0.00021 -3.09124 D307 1.09476 0.00004 0.00000 0.00021 0.00022 1.09498 D308 -0.98127 0.00016 0.00000 0.00135 0.00135 -0.97992 Item Value Threshold Converged? Maximum Force 0.004691 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.617153 0.001800 NO RMS Displacement 0.131156 0.001200 NO Predicted change in Energy=-7.307842D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 22:16:42 2017, MaxMem= 2147483648 cpu: 67.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.50D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.920814 -0.386081 0.768945 2 33 0 -1.862925 0.026052 0.708227 3 32 0 0.009932 -0.535547 -0.848742 4 6 0 3.538053 -1.466453 0.283643 5 6 0 3.445963 -2.660282 -0.474619 6 6 0 4.627500 -3.311021 -0.864801 7 1 0 4.557947 -4.213269 -1.469469 8 6 0 5.876891 -2.834080 -0.483714 9 1 0 6.782236 -3.347971 -0.802971 10 6 0 5.955857 -1.715444 0.342257 11 1 0 6.927959 -1.367324 0.685845 12 6 0 4.807022 -1.023655 0.753751 13 6 0 2.118894 -3.292375 -0.886926 14 1 0 1.307799 -2.792805 -0.343082 15 6 0 2.036624 -4.781801 -0.491308 16 1 0 2.752391 -5.390565 -1.058372 17 1 0 1.028674 -5.162761 -0.704109 18 1 0 2.243332 -4.915433 0.578183 19 6 0 1.849568 -3.117630 -2.393578 20 1 0 1.819609 -2.058455 -2.677176 21 1 0 0.885387 -3.570872 -2.662377 22 1 0 2.639385 -3.606136 -2.981025 23 6 0 5.015185 0.131748 1.733749 24 1 0 4.038260 0.531833 2.018521 25 6 0 5.825431 1.284668 1.114132 26 1 0 6.834057 0.942977 0.845359 27 1 0 5.924032 2.105629 1.837603 28 1 0 5.338186 1.671214 0.216066 29 6 0 5.675448 -0.361170 3.038162 30 1 0 5.085542 -1.165509 3.496166 31 1 0 5.754074 0.469133 3.753404 32 1 0 6.686980 -0.743460 2.848474 33 6 0 2.435242 1.444878 0.109716 34 6 0 2.903913 1.698491 -1.212027 35 6 0 3.203204 3.018785 -1.577049 36 1 0 3.575062 3.212198 -2.581496 37 6 0 3.037781 4.079601 -0.692291 38 1 0 3.273298 5.096433 -1.002807 39 6 0 2.558504 3.829589 0.588958 40 1 0 2.413017 4.657265 1.279862 41 6 0 2.254766 2.526008 1.012449 42 6 0 3.131530 0.630137 -2.279466 43 1 0 2.802088 -0.328104 -1.886102 44 6 0 4.630018 0.487961 -2.614265 45 1 0 5.026956 1.427353 -3.023101 46 1 0 4.771656 -0.301388 -3.364081 47 1 0 5.208333 0.223541 -1.721774 48 6 0 2.305797 0.897676 -3.556791 49 1 0 1.229774 0.904686 -3.334435 50 1 0 2.502414 0.109430 -4.297170 51 1 0 2.572275 1.861553 -4.011061 52 6 0 1.728003 2.342992 2.439489 53 1 0 1.629328 1.269391 2.646113 54 6 0 0.325782 2.960509 2.580313 55 1 0 0.355456 4.039507 2.386256 56 1 0 -0.064198 2.800456 3.595405 57 1 0 -0.368762 2.503508 1.865329 58 6 0 2.701985 2.913495 3.491889 59 1 0 3.696990 2.457497 3.401871 60 1 0 2.318943 2.720760 4.503283 61 1 0 2.816959 3.997807 3.374243 62 6 0 -3.015269 1.560735 0.115650 63 6 0 -2.504841 2.607544 -0.689422 64 6 0 -3.395539 3.563453 -1.199415 65 1 0 -3.010856 4.349067 -1.845748 66 6 0 -4.751598 3.532384 -0.884020 67 1 0 -5.429084 4.278470 -1.296228 68 6 0 -5.226014 2.558341 -0.008323 69 1 0 -6.275111 2.558405 0.283030 70 6 0 -4.379146 1.572942 0.517407 71 6 0 -1.020179 2.759663 -1.028299 72 1 0 -0.443783 2.056280 -0.414129 73 6 0 -0.500182 4.171327 -0.690240 74 1 0 -0.935601 4.925791 -1.358323 75 1 0 0.588881 4.195680 -0.804737 76 1 0 -0.747861 4.444195 0.341772 77 6 0 -0.725842 2.440142 -2.508916 78 1 0 -0.962775 1.398607 -2.750106 79 1 0 0.338146 2.606824 -2.725957 80 1 0 -1.323340 3.090630 -3.162625 81 6 0 -4.993141 0.617152 1.539707 82 1 0 -4.228776 -0.081621 1.882288 83 6 0 -3.020844 -1.505155 0.092291 84 6 0 -3.543424 -1.572412 -1.221334 85 6 0 -4.383279 -2.649607 -1.556632 86 1 0 -4.797675 -2.698413 -2.561968 87 6 0 -4.680947 -3.649980 -0.639086 88 1 0 -5.335913 -4.474289 -0.918371 89 6 0 -4.125611 -3.600514 0.639582 90 1 0 -4.350743 -4.394839 1.346841 91 6 0 -3.296116 -2.542721 1.027507 92 6 0 -3.217889 -0.577318 -2.330009 93 1 0 -2.558851 0.191119 -1.925950 94 6 0 -4.471143 0.149305 -2.851885 95 1 0 -5.190185 -0.564523 -3.277208 96 1 0 -4.189729 0.860912 -3.639698 97 1 0 -4.961890 0.703835 -2.043262 98 6 0 -2.454184 -1.271071 -3.478058 99 1 0 -1.547918 -1.766997 -3.102623 100 1 0 -2.159307 -0.531224 -4.235270 101 1 0 -3.081306 -2.030117 -3.965046 102 6 0 -2.654624 -2.557713 2.413139 103 1 0 -2.571230 -1.513149 2.753423 104 6 0 -1.218100 -3.121809 2.312003 105 1 0 -1.249082 -4.167255 1.973946 106 1 0 -0.716756 -3.082355 3.289169 107 1 0 -0.617676 -2.550453 1.591938 108 6 0 -3.454560 -3.313793 3.486749 109 1 0 -4.492961 -2.958941 3.535526 110 1 0 -2.985468 -3.161900 4.467278 111 1 0 -3.470475 -4.394526 3.291668 112 6 0 -6.143328 -0.218415 0.949543 113 1 0 -6.546879 -0.895904 1.714354 114 1 0 -5.795118 -0.818756 0.102807 115 1 0 -6.960051 0.432213 0.607010 116 6 0 -5.456518 1.398260 2.787902 117 1 0 -4.625148 1.969772 3.221541 118 1 0 -5.838701 0.700757 3.546315 119 1 0 -6.260222 2.102856 2.534950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757498 0.0417287 0.0363268 Leave Link 202 at Sat Oct 7 22:16:43 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10979.9313554952 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3347161069 Hartrees. Nuclear repulsion after empirical dispersion term = 10979.5966393883 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 22:16:43 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.73D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.77D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8675678532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1556 1556 1556 1556 1561 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 22:24:15 2017, MaxMem= 2147483648 cpu: 3597.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 22:24:16 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005614 0.000170 0.005680 Ang= -0.92 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25508232032 Leave Link 401 at Sat Oct 7 22:24:57 2017, MaxMem= 2147483648 cpu: 334.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.18095324837 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.18095324837 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 1.12D-01 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.429 Goal= None Shift= 0.000 Gap= 0.407 Goal= None Shift= 0.000 GapD= 0.407 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-04 MaxDP=1.10D-02 OVMax= 2.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-04 CP: 9.99D-01 E= -8421.21978503537 Delta-E= -0.038831786998 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.21978503537 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.12D-01 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.196D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.196D-01 0.980D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=2.03D-02 DE=-3.88D-02 OVMax= 2.79D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.34D-05 CP: 9.99D-01 9.59D-01 E= -8421.21671599576 Delta-E= 0.003069039609 Rises=F Damp=F DIIS: error= 7.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.21978503537 IErMin= 2 ErrMin= 2.76D-04 ErrMax= 7.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 2.03D-03 IDIUse=3 WtCom= 2.70D-01 WtEn= 7.30D-01 Coeff-Com: -0.807D-03 0.717D+00 0.283D+00 Coeff-En: 0.000D+00 0.803D+00 0.197D+00 Coeff: -0.218D-03 0.780D+00 0.220D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=1.26D-02 DE= 3.07D-03 OVMax= 2.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.82D-06 CP: 9.99D-01 9.81D-01 4.29D-01 E= -8421.22022398453 Delta-E= -0.003507988771 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22022398453 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-04 BMatP= 2.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.153D-02 0.429D+00 0.803D-01 0.492D+00 Coeff-En: 0.000D+00 0.244D+00 0.000D+00 0.756D+00 Coeff: -0.153D-02 0.429D+00 0.802D-01 0.492D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.74D-06 MaxDP=2.08D-03 DE=-3.51D-03 OVMax= 2.69D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.68D-06 CP: 9.99D-01 9.89D-01 3.14D-01 7.01D-01 E= -8421.22036233860 Delta-E= -0.000138354069 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22036233860 IErMin= 5 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 5.40D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-03 0.208D+00 0.220D-01 0.327D+00 0.444D+00 Coeff: -0.823D-03 0.208D+00 0.220D-01 0.327D+00 0.444D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=7.29D-04 DE=-1.38D-04 OVMax= 3.84D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22201020368 Delta-E= -0.001647865080 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22201020368 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=7.29D-04 DE=-1.65D-03 OVMax= 1.26D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -8421.22196062588 Delta-E= 0.000049577800 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22201020368 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 5.47D-05 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01 Coeff-Com: 0.700D+00 0.300D+00 Coeff-En: 0.810D+00 0.190D+00 Coeff: 0.759D+00 0.241D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.43D-03 DE= 4.96D-05 OVMax= 1.33D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 8.51D-06 CP: 1.00D+00 9.17D-01 E= -8421.22201929211 Delta-E= -0.000058666228 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22201929211 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-01 0.213D+00 0.691D+00 Coeff: 0.962D-01 0.213D+00 0.691D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=9.84D-04 DE=-5.87D-05 OVMax= 4.77D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 9.63D-01 7.14D-01 E= -8421.22202009843 Delta-E= -0.000000806322 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22202009843 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02 0.141D+00 0.558D+00 0.299D+00 Coeff: 0.142D-02 0.141D+00 0.558D+00 0.299D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=3.12D-04 DE=-8.06D-07 OVMax= 1.74D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 9.62D-01 8.20D-01 5.94D-01 E= -8421.22202509198 Delta-E= -0.000004993555 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22202509198 IErMin= 5 ErrMin= 7.33D-06 ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.777D-01 0.311D+00 0.199D+00 0.418D+00 Coeff: -0.567D-02 0.777D-01 0.311D+00 0.199D+00 0.418D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=6.07D-05 DE=-4.99D-06 OVMax= 2.02D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 9.65D-01 8.11D-01 5.80D-01 8.72D-01 E= -8421.22202523099 Delta-E= -0.000000139004 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22202523099 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.324D-01 0.130D+00 0.917D-01 0.278D+00 0.472D+00 Coeff: -0.437D-02 0.324D-01 0.130D+00 0.917D-01 0.278D+00 0.472D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=5.44D-05 DE=-1.39D-07 OVMax= 7.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 9.67D-01 8.11D-01 5.83D-01 8.93D-01 CP: 8.90D-01 E= -8421.22202524276 Delta-E= -0.000000011776 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22202524276 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 6.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.274D-02 0.124D-01 0.153D-01 0.106D+00 0.386D+00 Coeff-Com: 0.480D+00 Coeff: -0.151D-02 0.274D-02 0.124D-01 0.153D-01 0.106D+00 0.386D+00 Coeff: 0.480D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=2.21D-05 DE=-1.18D-08 OVMax= 3.06D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 9.68D-01 8.12D-01 5.88D-01 9.08D-01 CP: 1.01D+00 8.35D-01 E= -8421.22202525029 Delta-E= -0.000000007523 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22202525029 IErMin= 8 ErrMin= 4.88D-07 ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03-0.236D-02-0.760D-02-0.118D-02 0.375D-01 0.194D+00 Coeff-Com: 0.320D+00 0.461D+00 Coeff: -0.479D-03-0.236D-02-0.760D-02-0.118D-02 0.375D-01 0.194D+00 Coeff: 0.320D+00 0.461D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=9.89D-06 DE=-7.52D-09 OVMax= 1.08D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 9.68D-01 8.13D-01 5.90D-01 9.19D-01 CP: 1.02D+00 8.61D-01 9.28D-01 E= -8421.22202525049 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22202525049 IErMin= 9 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-05-0.237D-02-0.821D-02-0.457D-02 0.145D-02 0.420D-01 Coeff-Com: 0.112D+00 0.333D+00 0.527D+00 Coeff: 0.519D-05-0.237D-02-0.821D-02-0.457D-02 0.145D-02 0.420D-01 Coeff: 0.112D+00 0.333D+00 0.527D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=4.58D-06 DE=-2.04D-10 OVMax= 5.29D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.96D-09 CP: 1.00D+00 9.68D-01 8.13D-01 5.92D-01 9.24D-01 CP: 1.02D+00 8.76D-01 9.43D-01 8.38D-01 E= -8421.22202524962 Delta-E= 0.000000000869 Rises=F Damp=F DIIS: error= 6.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22202525049 IErMin=10 ErrMin= 6.93D-08 ErrMax= 6.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.108D-02-0.379D-02-0.266D-02-0.592D-02-0.100D-01 Coeff-Com: 0.893D-02 0.117D+00 0.331D+00 0.567D+00 Coeff: 0.918D-04-0.108D-02-0.379D-02-0.266D-02-0.592D-02-0.100D-01 Coeff: 0.893D-02 0.117D+00 0.331D+00 0.567D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.39D-06 DE= 8.69D-10 OVMax= 1.86D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.01D-09 CP: 1.00D+00 9.68D-01 8.13D-01 5.93D-01 9.25D-01 CP: 1.02D+00 8.72D-01 9.63D-01 9.21D-01 1.00D+00 E= -8421.22202525015 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22202525049 IErMin=11 ErrMin= 4.01D-08 ErrMax= 4.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 8.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-04-0.157D-03-0.562D-03-0.663D-03-0.404D-02-0.156D-01 Coeff-Com: -0.193D-01-0.163D-02 0.907D-01 0.360D+00 0.591D+00 Coeff: 0.585D-04-0.157D-03-0.562D-03-0.663D-03-0.404D-02-0.156D-01 Coeff: -0.193D-01-0.163D-02 0.907D-01 0.360D+00 0.591D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=4.74D-07 DE=-5.28D-10 OVMax= 1.40D-06 SCF Done: E(UB97D) = -8421.22202525 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 = 0.000000000000E+00 KE= 8.403753090894D+03 PE=-4.196637067490D+04 EE= 1.416179891936D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0068, after 2.0000 Leave Link 502 at Sat Oct 7 22:41:52 2017, MaxMem= 2147483648 cpu: 8090.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 22:41:54 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 22:41:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 22:43:50 2017, MaxMem= 2147483648 cpu: 927.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.15068379D-01 7.64636391D-02-6.88126864D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000303364 -0.001705699 0.000885772 2 33 0.001114126 0.003069990 0.001543384 3 32 -0.000098124 0.002959308 0.000493908 4 6 -0.001166601 -0.002249039 -0.001579011 5 6 0.000333449 0.000640878 0.000068237 6 6 0.001974167 0.000266175 -0.000289353 7 1 0.000264057 0.000002424 -0.000086825 8 6 -0.000649635 -0.000858420 0.000551632 9 1 -0.000077770 -0.000065335 0.000044351 10 6 0.000477541 0.000198480 -0.000503904 11 1 -0.000203930 -0.000062149 0.000171398 12 6 0.000165802 0.001057027 -0.001013692 13 6 -0.001157465 0.001506997 0.000246089 14 1 -0.000815770 0.000720092 -0.000662124 15 6 0.000443400 -0.000364831 0.000086345 16 1 -0.000414183 0.000028949 -0.000157527 17 1 0.000070315 -0.000077193 0.000019500 18 1 -0.000046556 -0.000079021 -0.000037618 19 6 0.000048798 0.000540323 -0.000267062 20 1 -0.000213667 -0.000296449 -0.000181480 21 1 0.000084448 -0.000258307 0.000099301 22 1 -0.000085702 -0.000038840 0.000000165 23 6 0.001833664 0.000123662 -0.000703669 24 1 0.001767778 -0.000887746 -0.000208118 25 6 -0.000237972 0.000261684 0.001112445 26 1 -0.000202892 -0.000092768 -0.000163666 27 1 -0.000164550 0.000024997 -0.000159429 28 1 0.001550711 -0.000482656 -0.001281763 29 6 0.000154726 0.000310786 0.000062647 30 1 -0.000089875 0.000013029 0.000013579 31 1 -0.000002888 0.000024125 0.000059508 32 1 0.000009288 0.000026049 -0.000044312 33 6 -0.003208728 -0.002560856 -0.001875151 34 6 -0.000481913 0.000094255 0.002061163 35 6 -0.000071339 0.000431057 -0.000400400 36 1 -0.000016152 -0.000042749 -0.000134234 37 6 -0.002739675 -0.000977802 0.001082366 38 1 0.000098546 0.000042429 0.000073758 39 6 -0.003013214 0.001543175 0.003096784 40 1 0.000313781 0.000010769 0.000357716 41 6 -0.001566909 0.001813327 0.000415781 42 6 0.000700314 -0.000698208 0.000654228 43 1 0.000376264 0.003260428 0.001648797 44 6 -0.000064612 0.000043578 0.000418881 45 1 -0.000032025 0.000039336 -0.000095429 46 1 -0.000169451 0.000161002 -0.000222843 47 1 0.000444031 0.000053949 0.000036932 48 6 0.000103840 0.001726990 0.000443425 49 1 -0.003871682 0.000864051 -0.001258325 50 1 -0.000272506 -0.000088380 0.000250507 51 1 0.000103175 0.000195962 0.000145738 52 6 -0.001858980 -0.002306482 -0.000734040 53 1 -0.000158246 -0.000428874 -0.000843679 54 6 0.000625220 0.001140153 0.000833014 55 1 0.000134845 -0.000757310 0.000015210 56 1 -0.000057729 -0.000052763 -0.000312097 57 1 0.000609044 -0.000169692 0.000288055 58 6 0.000150783 0.000497748 -0.000588478 59 1 0.000501523 0.000436406 -0.000339934 60 1 0.000014907 0.000029932 -0.000027379 61 1 0.000217521 -0.001048936 0.000053618 62 6 0.000106385 0.001334032 -0.000606603 63 6 -0.002359944 0.000087657 -0.001025305 64 6 -0.000312602 -0.000106437 0.000286059 65 1 -0.000194535 -0.000484498 -0.000271238 66 6 -0.000298108 0.000375256 0.000287048 67 1 0.000066049 -0.000031101 -0.000074672 68 6 0.000077923 -0.001147227 -0.000562675 69 1 -0.000110963 -0.000180309 0.000003012 70 6 -0.000651818 0.000228225 -0.001094561 71 6 0.002584463 -0.002375504 -0.001300579 72 1 0.000627167 -0.002510914 -0.000678522 73 6 0.000526374 0.000037485 -0.000495846 74 1 0.000812658 -0.000001536 -0.000377094 75 1 0.004649162 0.000804012 -0.000896580 76 1 -0.000011082 -0.000101707 0.000178137 77 6 0.001131528 -0.003124110 0.001590197 78 1 0.000583378 0.000651823 -0.000655915 79 1 0.003239894 -0.000542979 0.001853261 80 1 0.000246689 -0.000178942 0.000153381 81 6 -0.000187704 -0.000765540 -0.000104081 82 1 -0.002508738 0.001343453 0.000166650 83 6 0.000306182 0.001035198 0.001181723 84 6 0.000490508 0.001128745 0.000507467 85 6 -0.000753232 -0.000979596 0.000147802 86 1 0.000028967 -0.000056117 -0.000245879 87 6 0.000163165 0.000445317 -0.000128056 88 1 -0.000006155 -0.000106487 -0.000012573 89 6 0.000692207 0.000489138 -0.000311601 90 1 -0.000054356 0.000014404 -0.000120743 91 6 0.000073243 -0.002670789 -0.000680537 92 6 -0.000190483 -0.000149027 0.000230965 93 1 -0.000301162 -0.000326066 -0.000067450 94 6 0.000431178 0.000115515 0.000366682 95 1 -0.000028940 -0.000088189 0.000007190 96 1 -0.000042015 -0.000114996 0.000039107 97 1 -0.000556354 0.000407831 -0.000679910 98 6 0.000499425 -0.000021788 0.000014029 99 1 0.000080795 0.000067851 0.000085949 100 1 0.000066485 0.000000750 0.000068632 101 1 -0.000053633 -0.000032183 -0.000004511 102 6 -0.000756901 -0.001165648 0.000222167 103 1 -0.000103044 0.000805117 -0.000228709 104 6 0.000400685 -0.000036603 0.000093699 105 1 0.000088548 0.000040125 0.000162513 106 1 0.000033777 0.000102999 0.000025881 107 1 0.000277699 -0.000206599 -0.000335626 108 6 0.000557721 -0.000074969 -0.000157186 109 1 -0.000307517 -0.000007092 -0.000035073 110 1 -0.000007661 0.000007409 0.000101774 111 1 -0.000220124 0.000094303 0.000139771 112 6 0.000118594 0.000121414 -0.000055929 113 1 -0.000034413 -0.000037258 -0.000060159 114 1 -0.000143456 0.000104389 -0.000111458 115 1 -0.000161956 0.000128198 -0.000055083 116 6 0.000190496 0.000078781 0.000343200 117 1 0.000220879 0.000072620 -0.000026895 118 1 0.000021406 -0.000104850 0.000055997 119 1 -0.000208690 0.000098000 -0.000013938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649162 RMS 0.000909455 Leave Link 716 at Sat Oct 7 22:43:50 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055984814 RMS 0.005350984 Search for a local minimum. Step number 66 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53510D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 51 57 60 61 62 59 64 63 66 65 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 ITU= -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 ITU= 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83649. Iteration 1 RMS(Cart)= 0.10449904 RMS(Int)= 0.00098700 Iteration 2 RMS(Cart)= 0.00609349 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 ITry= 1 IFail=0 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73968 0.00792 -0.00056 0.00000 -0.00056 4.73912 R2 3.78803 -0.00187 -0.00811 0.00000 -0.00811 3.77993 R3 3.80377 -0.00402 -0.00415 0.00000 -0.00415 3.79962 R4 4.72323 0.00657 0.00343 0.00000 0.00343 4.72666 R5 3.79562 0.01073 0.00202 0.00000 0.00202 3.79764 R6 3.80992 -0.00089 -0.00147 0.00000 -0.00147 3.80844 R7 2.67826 0.00204 0.00110 0.00000 0.00109 2.67936 R8 2.69069 -0.00583 -0.00705 0.00000 -0.00705 2.68364 R9 2.65352 -0.00072 -0.00326 0.00000 -0.00326 2.65026 R10 2.88494 -0.00042 0.00003 0.00000 0.00003 2.88497 R11 2.05669 0.00003 -0.00007 0.00000 -0.00007 2.05662 R12 2.62779 0.00181 0.00449 0.00000 0.00449 2.63228 R13 2.05768 0.00004 0.00005 0.00000 0.00005 2.05773 R14 2.63196 -0.00031 -0.00174 0.00000 -0.00173 2.63022 R15 2.05644 0.00025 0.00079 0.00000 0.00079 2.05723 R16 2.65082 -0.00099 -0.00078 0.00000 -0.00078 2.65004 R17 2.88991 -0.00039 0.00089 0.00000 0.00089 2.89080 R18 2.07286 -0.00120 -0.00101 0.00000 -0.00101 2.07185 R19 2.91635 -0.00049 -0.00198 0.00000 -0.00198 2.91437 R20 2.91108 0.00029 0.00321 0.00000 0.00321 2.91430 R21 2.07395 0.00040 0.00111 0.00000 0.00111 2.07506 R22 2.07559 0.00002 -0.00008 0.00000 -0.00008 2.07551 R23 2.07388 -0.00003 0.00001 0.00000 0.00001 2.07389 R24 2.07283 0.00027 -0.00094 0.00000 -0.00094 2.07188 R25 2.07640 -0.00011 -0.00039 0.00000 -0.00039 2.07601 R26 2.07659 0.00006 -0.00002 0.00000 -0.00002 2.07657 R27 2.06625 0.00174 0.00232 0.00000 0.00232 2.06857 R28 2.90898 0.00011 0.00030 0.00000 0.00030 2.90928 R29 2.91558 0.00014 -0.00001 0.00000 -0.00001 2.91556 R30 2.07553 0.00023 0.00113 0.00000 0.00113 2.07666 R31 2.07621 -0.00013 -0.00072 0.00000 -0.00072 2.07550 R32 2.06434 0.00199 0.00404 0.00000 0.00404 2.06838 R33 2.07416 -0.00001 -0.00003 0.00000 -0.00003 2.07413 R34 2.07625 0.00002 0.00029 0.00000 0.00029 2.07654 R35 2.07468 0.00000 -0.00026 0.00000 -0.00026 2.07442 R36 2.69309 -0.00685 -0.00835 0.00000 -0.00835 2.68474 R37 2.68337 -0.00176 -0.00692 0.00000 -0.00692 2.67645 R38 2.64966 -0.00033 -0.00019 0.00000 -0.00019 2.64947 R39 2.88616 0.00272 -0.00377 0.00000 -0.00377 2.88240 R40 2.05677 0.00014 0.00059 0.00000 0.00059 2.05735 R41 2.62902 0.00248 0.00455 0.00000 0.00455 2.63358 R42 2.05784 -0.00006 -0.00004 0.00000 -0.00004 2.05780 R43 2.62788 0.00249 0.00071 0.00000 0.00071 2.62859 R44 2.05587 0.00031 0.00155 0.00000 0.00155 2.05741 R45 2.65298 -0.00159 -0.00271 0.00000 -0.00271 2.65027 R46 2.89530 -0.00211 -0.00712 0.00000 -0.00712 2.88818 R47 2.05407 0.00365 0.00412 0.00000 0.00412 2.05818 R48 2.91396 -0.00024 -0.00229 0.00000 -0.00229 2.91167 R49 2.91837 -0.00224 -0.00714 0.00000 -0.00714 2.91123 R50 2.07626 0.00000 0.00069 0.00000 0.00069 2.07695 R51 2.07470 0.00031 0.00090 0.00000 0.00090 2.07561 R52 2.07087 -0.00023 -0.00273 0.00000 -0.00273 2.06814 R53 2.07639 -0.00379 -0.00315 0.00000 -0.00315 2.07324 R54 2.07711 -0.00015 -0.00088 0.00000 -0.00088 2.07623 R55 2.07563 -0.00024 -0.00045 0.00000 -0.00045 2.07518 R56 2.07444 -0.00053 -0.00175 0.00000 -0.00175 2.07269 R57 2.90759 0.00136 0.00549 0.00000 0.00549 2.91308 R58 2.91634 -0.00107 -0.00210 0.00000 -0.00210 2.91424 R59 2.07248 0.00076 0.00395 0.00000 0.00395 2.07643 R60 2.07708 -0.00032 -0.00057 0.00000 -0.00057 2.07651 R61 2.07220 0.00007 0.00062 0.00000 0.00062 2.07282 R62 2.07532 -0.00035 -0.00092 0.00000 -0.00092 2.07440 R63 2.07594 -0.00001 -0.00019 0.00000 -0.00019 2.07575 R64 2.07250 0.00106 0.00254 0.00000 0.00254 2.07504 R65 2.67547 0.01137 0.00167 0.00000 0.00167 2.67714 R66 2.68695 -0.00003 -0.00088 0.00000 -0.00088 2.68607 R67 2.65047 0.00211 0.00061 0.00000 0.00061 2.65108 R68 2.89208 -0.01075 -0.00854 0.00000 -0.00854 2.88354 R69 2.05530 0.00058 0.00128 0.00000 0.00128 2.05659 R70 2.63163 -0.00368 -0.00156 0.00000 -0.00156 2.63007 R71 2.05759 0.00009 0.00028 0.00000 0.00028 2.05787 R72 2.63254 -0.00633 -0.00150 0.00000 -0.00150 2.63104 R73 2.05754 -0.00014 -0.00015 0.00000 -0.00015 2.05739 R74 2.64871 -0.00192 0.00127 0.00000 0.00127 2.64998 R75 2.88802 0.00018 0.00219 0.00000 0.00219 2.89021 R76 2.07370 -0.00211 -0.00240 0.00000 -0.00240 2.07130 R77 2.91378 -0.00198 0.00076 0.00000 0.00076 2.91454 R78 2.91591 -0.00424 -0.00762 0.00000 -0.00762 2.90830 R79 2.07452 0.00067 0.00139 0.00000 0.00139 2.07592 R80 2.06989 -0.00454 0.00171 0.00000 0.00171 2.07160 R81 2.07082 0.00018 0.00072 0.00000 0.00072 2.07155 R82 2.06932 0.00081 0.00307 0.00000 0.00307 2.07239 R83 2.07609 -0.00315 -0.00206 0.00000 -0.00206 2.07403 R84 2.07653 0.00017 -0.00012 0.00000 -0.00012 2.07641 R85 2.06136 0.00279 0.00518 0.00000 0.00518 2.06654 R86 2.90883 0.00018 0.00014 0.00000 0.00014 2.90896 R87 2.91706 0.00032 0.00056 0.00000 0.00056 2.91762 R88 2.67463 -0.00054 -0.00068 0.00000 -0.00068 2.67394 R89 2.69042 -0.00266 -0.00868 0.00000 -0.00868 2.68174 R90 2.65782 -0.00106 -0.00388 0.00000 -0.00388 2.65394 R91 2.88166 0.00006 0.00001 0.00000 0.00001 2.88167 R92 2.05695 0.00023 0.00066 0.00000 0.00066 2.05760 R93 2.62614 0.00010 0.00155 0.00000 0.00155 2.62768 R94 2.05839 -0.00009 -0.00044 0.00000 -0.00044 2.05795 R95 2.63604 0.00019 -0.00081 0.00000 -0.00081 2.63523 R96 2.05438 -0.00007 0.00012 0.00000 0.00012 2.05449 R97 2.64391 0.00111 0.00352 0.00000 0.00352 2.64743 R98 2.88560 0.00003 0.00042 0.00000 0.00042 2.88602 R99 2.05979 0.00037 0.00009 0.00000 0.00009 2.05988 R100 2.90980 -0.00020 -0.00006 0.00000 -0.00006 2.90974 R101 2.91689 -0.00044 -0.00186 0.00000 -0.00186 2.91503 R102 2.07653 -0.00008 -0.00067 0.00000 -0.00067 2.07586 R103 2.07546 0.00006 0.00030 0.00000 0.00030 2.07575 R104 2.07199 -0.00096 -0.00213 0.00000 -0.00213 2.06986 R105 2.07716 -0.00003 0.00001 0.00000 0.00001 2.07717 R106 2.07672 -0.00005 -0.00012 0.00000 -0.00012 2.07660 R107 2.07577 -0.00005 -0.00039 0.00000 -0.00039 2.07537 R108 2.08201 -0.00084 -0.00349 0.00000 -0.00349 2.07852 R109 2.92269 -0.00080 -0.00278 0.00000 -0.00278 2.91991 R110 2.90563 0.00006 0.00034 0.00000 0.00034 2.90597 R111 2.07715 -0.00004 -0.00037 0.00000 -0.00037 2.07678 R112 2.07677 0.00000 -0.00001 0.00000 -0.00001 2.07676 R113 2.07479 0.00024 0.00109 0.00000 0.00109 2.07588 R114 2.07576 -0.00030 -0.00145 0.00000 -0.00145 2.07430 R115 2.07402 0.00009 0.00041 0.00000 0.00041 2.07442 R116 2.07551 0.00010 0.00044 0.00000 0.00044 2.07596 R117 2.07593 -0.00008 -0.00037 0.00000 -0.00037 2.07556 R118 2.06890 0.00019 0.00011 0.00000 0.00011 2.06901 R119 2.07671 -0.00018 -0.00068 0.00000 -0.00068 2.07603 R120 2.07513 -0.00020 -0.00038 0.00000 -0.00038 2.07475 R121 2.07678 -0.00004 -0.00016 0.00000 -0.00016 2.07662 R122 2.07559 -0.00022 -0.00055 0.00000 -0.00055 2.07503 A1 2.01131 -0.00098 0.00700 0.00000 0.00698 2.01828 A2 1.60849 0.02846 0.01787 0.00000 0.01786 1.62634 A3 1.77703 -0.03520 -0.02723 0.00000 -0.02722 1.74980 A4 2.00181 0.04194 0.01951 0.00000 0.01951 2.02132 A5 1.64025 -0.00657 0.00038 0.00000 0.00036 1.64061 A6 1.73216 -0.02155 -0.01182 0.00000 -0.01183 1.72033 A7 1.72715 0.00777 -0.02908 0.00000 -0.02908 1.69807 A8 2.13069 0.01174 0.01855 0.00000 0.01855 2.14924 A9 2.06177 -0.01327 -0.02247 0.00000 -0.02247 2.03930 A10 2.09037 0.00155 0.00401 0.00000 0.00401 2.09438 A11 2.07642 -0.00235 -0.00481 0.00000 -0.00481 2.07161 A12 2.15285 0.00534 0.00440 0.00000 0.00440 2.15724 A13 2.05388 -0.00299 0.00042 0.00000 0.00042 2.05430 A14 2.07692 -0.00050 -0.00027 0.00000 -0.00027 2.07665 A15 2.11872 0.00047 0.00120 0.00000 0.00120 2.11992 A16 2.08749 0.00003 -0.00093 0.00000 -0.00093 2.08656 A17 2.09996 0.00010 -0.00115 0.00000 -0.00115 2.09882 A18 2.08167 0.00003 0.00128 0.00000 0.00128 2.08295 A19 2.10110 -0.00012 -0.00014 0.00000 -0.00014 2.10095 A20 2.08843 0.00074 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-0.00015 0.00082 0.00000 0.00082 -1.10715 D292 3.07988 -0.00013 -0.00004 0.00000 -0.00004 3.07984 D293 0.97768 -0.00021 0.00065 0.00000 0.00065 0.97833 D294 -3.14121 0.00002 0.00129 0.00000 0.00129 -3.13993 D295 1.04665 0.00004 0.00042 0.00000 0.00042 1.04707 D296 -1.05555 -0.00005 0.00111 0.00000 0.00111 -1.05444 D297 1.11624 0.00003 0.00027 0.00000 0.00027 1.11651 D298 -0.97908 0.00005 -0.00060 0.00000 -0.00060 -0.97968 D299 -3.08129 -0.00004 0.00010 0.00000 0.00010 -3.08119 D300 -0.91894 -0.00007 0.00061 0.00000 0.00061 -0.91833 D301 -3.01590 -0.00004 0.00025 0.00000 0.00025 -3.01565 D302 1.19239 0.00003 -0.00070 0.00000 -0.00070 1.19169 D303 1.16246 -0.00001 0.00034 0.00000 0.00034 1.16280 D304 -0.93451 0.00002 -0.00002 0.00000 -0.00002 -0.93452 D305 -3.00940 0.00010 -0.00097 0.00000 -0.00097 -3.01037 D306 -3.09124 0.00010 0.00018 0.00000 0.00018 -3.09107 D307 1.09498 0.00013 -0.00018 0.00000 -0.00018 1.09480 D308 -0.97992 0.00021 -0.00113 0.00000 -0.00113 -0.98105 Item Value Threshold Converged? Maximum Force 0.055985 0.000450 NO RMS Force 0.005351 0.000300 NO Maximum Displacement 0.515904 0.001800 NO RMS Displacement 0.109740 0.001200 NO Predicted change in Energy=-8.001100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 22:44:01 2017, MaxMem= 2147483648 cpu: 74.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.08D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.894262 -0.382534 0.748378 2 33 0 -1.842006 0.033237 0.676021 3 32 0 0.011177 -0.549780 -0.899422 4 6 0 3.531354 -1.441749 0.302284 5 6 0 3.497817 -2.635641 -0.461789 6 6 0 4.711248 -3.246472 -0.810158 7 1 0 4.691933 -4.148693 -1.418482 8 6 0 5.933257 -2.731030 -0.384355 9 1 0 6.864111 -3.216432 -0.673511 10 6 0 5.950332 -1.613789 0.445546 11 1 0 6.898102 -1.235348 0.824560 12 6 0 4.765235 -0.962187 0.816389 13 6 0 2.206889 -3.307448 -0.923176 14 1 0 1.362774 -2.835969 -0.406250 15 6 0 2.157310 -4.800054 -0.538331 16 1 0 2.910893 -5.384084 -1.083117 17 1 0 1.169325 -5.209244 -0.788802 18 1 0 2.330327 -4.934060 0.537085 19 6 0 1.983554 -3.138543 -2.439721 20 1 0 1.928418 -2.082243 -2.728286 21 1 0 1.044820 -3.622748 -2.741708 22 1 0 2.809400 -3.601621 -2.997444 23 6 0 4.890219 0.197073 1.806649 24 1 0 3.887632 0.559263 2.055385 25 6 0 5.674511 1.384995 1.220245 26 1 0 6.705630 1.084666 0.987387 27 1 0 5.713929 2.206556 1.948092 28 1 0 5.204436 1.757038 0.304475 29 6 0 5.518809 -0.278506 3.132954 30 1 0 4.943133 -1.107379 3.564523 31 1 0 5.538848 0.549298 3.855334 32 1 0 6.550615 -0.620689 2.980290 33 6 0 2.454117 1.434399 0.094067 34 6 0 2.959840 1.657996 -1.214615 35 6 0 3.298277 2.965458 -1.591066 36 1 0 3.699852 3.135485 -2.588616 37 6 0 3.130611 4.041798 -0.721823 38 1 0 3.394690 5.049834 -1.037922 39 6 0 2.613137 3.816587 0.549538 40 1 0 2.465758 4.652320 1.231576 41 6 0 2.273491 2.525408 0.978951 42 6 0 3.184998 0.559593 -2.248708 43 1 0 2.815847 -0.379249 -1.838178 44 6 0 4.685807 0.369464 -2.541047 45 1 0 5.114602 1.289941 -2.961550 46 1 0 4.828684 -0.442140 -3.267193 47 1 0 5.231116 0.113685 -1.627291 48 6 0 2.405318 0.814684 -3.552681 49 1 0 1.325988 0.857847 -3.360757 50 1 0 2.600278 0.002963 -4.266980 51 1 0 2.713038 1.758785 -4.021608 52 6 0 1.714088 2.391358 2.394925 53 1 0 1.585024 1.327161 2.626970 54 6 0 0.324846 3.051899 2.495026 55 1 0 0.391927 4.126047 2.273516 56 1 0 -0.086760 2.930403 3.506596 57 1 0 -0.377020 2.602693 1.781752 58 6 0 2.685423 2.963403 3.447302 59 1 0 3.666635 2.475857 3.380039 60 1 0 2.284666 2.809100 4.458317 61 1 0 2.831608 4.041827 3.301100 62 6 0 -3.033260 1.547189 0.103784 63 6 0 -2.600467 2.605147 -0.733116 64 6 0 -3.547006 3.529255 -1.200220 65 1 0 -3.220029 4.322026 -1.870291 66 6 0 -4.882989 3.458753 -0.816543 67 1 0 -5.603885 4.180696 -1.197303 68 6 0 -5.280251 2.474723 0.084754 69 1 0 -6.312818 2.441811 0.428322 70 6 0 -4.375573 1.519700 0.570516 71 6 0 -1.152223 2.814831 -1.165556 72 1 0 -0.507044 2.138677 -0.592875 73 6 0 -0.671508 4.248782 -0.863210 74 1 0 -1.184127 4.981044 -1.501784 75 1 0 0.406525 4.320166 -1.048946 76 1 0 -0.862250 4.513789 0.183249 77 6 0 -0.951259 2.495903 -2.657679 78 1 0 -1.164111 1.441956 -2.873443 79 1 0 0.086721 2.704199 -2.947122 80 1 0 -1.618422 3.115427 -3.272842 81 6 0 -4.903293 0.545771 1.625093 82 1 0 -4.097087 -0.127310 1.929855 83 6 0 -3.009262 -1.503432 0.094848 84 6 0 -3.549439 -1.585807 -1.210381 85 6 0 -4.390816 -2.665732 -1.523756 86 1 0 -4.818080 -2.725410 -2.523480 87 6 0 -4.674126 -3.658269 -0.592024 88 1 0 -5.330824 -4.486561 -0.854025 89 6 0 -4.100252 -3.593788 0.677290 90 1 0 -4.313067 -4.380693 1.396648 91 6 0 -3.267399 -2.528009 1.042207 92 6 0 -3.236619 -0.602601 -2.333240 93 1 0 -2.572716 0.169263 -1.943815 94 6 0 -4.494875 0.117637 -2.851828 95 1 0 -5.216801 -0.601583 -3.262001 96 1 0 -4.220543 0.820160 -3.650436 97 1 0 -4.978559 0.680640 -2.046341 98 6 0 -2.486129 -1.307034 -3.482178 99 1 0 -1.575636 -1.798195 -3.110715 100 1 0 -2.200357 -0.573513 -4.248888 101 1 0 -3.117148 -2.071034 -3.955730 102 6 0 -2.606349 -2.525511 2.418940 103 1 0 -2.521348 -1.479149 2.747113 104 6 0 -1.169710 -3.081999 2.301136 105 1 0 -1.199621 -4.130322 1.972659 106 1 0 -0.651906 -3.031345 3.269153 107 1 0 -0.588876 -2.509205 1.565431 108 6 0 -3.392287 -3.271834 3.509834 109 1 0 -4.429685 -2.917389 3.565143 110 1 0 -2.913355 -3.109991 4.484236 111 1 0 -3.409197 -4.354694 3.325614 112 6 0 -6.052795 -0.328539 1.092320 113 1 0 -6.395485 -1.018454 1.875218 114 1 0 -5.728023 -0.918080 0.228776 115 1 0 -6.905878 0.294912 0.791569 116 6 0 -5.329737 1.311881 2.895909 117 1 0 -4.498066 1.912151 3.287575 118 1 0 -5.649043 0.602723 3.672260 119 1 0 -6.168807 1.987890 2.684465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755806 0.0416122 0.0363962 Leave Link 202 at Sat Oct 7 22:44:02 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10972.7191567781 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3342034680 Hartrees. Nuclear repulsion after empirical dispersion term = 10972.3849533102 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 22:44:02 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.82D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8610548059 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1563 1576 1586 1587 1599 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 22:51:37 2017, MaxMem= 2147483648 cpu: 3603.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 22:51:38 2017, MaxMem= 2147483648 cpu: 6.7 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000936 0.000058 0.000973 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004678 -0.000113 -0.004707 Ang= 0.76 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.64D-01 Max alpha theta= 2.029 degrees. Max beta theta= 1.989 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sat Oct 7 22:52:29 2017, MaxMem= 2147483648 cpu: 355.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22486598296 DIIS: error= 3.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22486598296 IErMin= 1 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-05 BMatP= 6.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 393.912 Goal= None Shift= 0.000 Gap= 393.920 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.95D-03 OVMax= 1.97D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -8421.22487971209 Delta-E= -0.000013729135 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22487971209 IErMin= 2 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 6.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-01 0.942D+00 Coeff: 0.582D-01 0.942D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.66D-04 DE=-1.37D-05 OVMax= 1.44D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22625193336 Delta-E= -0.001372221268 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22625193336 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.66D-04 DE=-1.37D-03 OVMax= 6.22D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -8421.22623910680 Delta-E= 0.000012826560 Rises=F Damp=F DIIS: error= 9.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22625193336 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D+00 0.423D+00 Coeff: 0.577D+00 0.423D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=7.99D-06 MaxDP=2.17D-03 DE= 1.28D-05 OVMax= 1.08D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.92D-06 CP: 1.00D+00 9.57D-01 E= -8421.22624023127 Delta-E= -0.000001124470 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22625193336 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00 0.448D+00 0.433D+00 Coeff: 0.119D+00 0.448D+00 0.433D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.77D-03 DE=-1.12D-06 OVMax= 9.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 1.01D+00 3.31D-01 E= -8421.22625698363 Delta-E= -0.000016752365 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22625698363 IErMin= 1 ErrMin= 3.00D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-02 0.327D+00 0.384D+00 0.285D+00 Coeff: 0.424D-02 0.327D+00 0.384D+00 0.285D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=7.14D-04 DE=-1.68D-05 OVMax= 3.75D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.23D-07 CP: 1.00D+00 1.01D+00 5.32D-01 3.22D-01 E= -8421.22626454569 Delta-E= -0.000007562056 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22626454569 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.213D+00 0.256D+00 0.215D+00 0.321D+00 Coeff: -0.572D-02 0.213D+00 0.256D+00 0.215D+00 0.321D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=1.02D-04 DE=-7.56D-06 OVMax= 5.35D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 1.01D+00 5.08D-01 4.02D-01 7.97D-01 E= -8421.22626489070 Delta-E= -0.000000345015 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22626489070 IErMin= 6 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02 0.750D-01 0.901D-01 0.820D-01 0.187D+00 0.569D+00 Coeff: -0.368D-02 0.750D-01 0.901D-01 0.820D-01 0.187D+00 0.569D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.12D-05 DE=-3.45D-07 OVMax= 4.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.01D+00 5.11D-01 4.04D-01 8.28D-01 CP: 8.92D-01 E= -8421.22626489726 Delta-E= -0.000000006559 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22626489726 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.982D-02 0.122D-01 0.142D-01 0.727D-01 0.425D+00 Coeff-Com: 0.468D+00 Coeff: -0.135D-02 0.982D-02 0.122D-01 0.142D-01 0.727D-01 0.425D+00 Coeff: 0.468D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=1.34D-05 DE=-6.56D-09 OVMax= 1.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 1.00D+00 1.01D+00 5.10D-01 4.05D-01 8.41D-01 CP: 9.73D-01 9.67D-01 E= -8421.22626490144 Delta-E= -0.000000004180 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22626490144 IErMin= 8 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03-0.394D-02-0.422D-02-0.209D-02 0.276D-01 0.233D+00 Coeff-Com: 0.345D+00 0.406D+00 Coeff: -0.453D-03-0.394D-02-0.422D-02-0.209D-02 0.276D-01 0.233D+00 Coeff: 0.345D+00 0.406D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=4.35D-06 DE=-4.18D-09 OVMax= 8.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.01D+00 5.11D-01 4.05D-01 8.48D-01 CP: 9.83D-01 1.04D+00 8.86D-01 E= -8421.22626490194 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22626490194 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04-0.438D-02-0.480D-02-0.443D-02 0.394D-02 0.644D-01 Coeff-Com: 0.132D+00 0.288D+00 0.525D+00 Coeff: -0.631D-04-0.438D-02-0.480D-02-0.443D-02 0.394D-02 0.644D-01 Coeff: 0.132D+00 0.288D+00 0.525D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=3.69D-06 DE=-4.95D-10 OVMax= 3.61D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.87D-09 CP: 1.00D+00 1.01D+00 5.11D-01 4.06D-01 8.52D-01 CP: 9.90D-01 1.05D+00 9.36D-01 8.39D-01 E= -8421.22626490291 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22626490291 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-04-0.251D-02-0.271D-02-0.304D-02-0.320D-02-0.408D-02 Coeff-Com: 0.211D-01 0.123D+00 0.384D+00 0.488D+00 Coeff: 0.619D-04-0.251D-02-0.271D-02-0.304D-02-0.320D-02-0.408D-02 Coeff: 0.211D-01 0.123D+00 0.384D+00 0.488D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=1.09D-06 DE=-9.68D-10 OVMax= 1.93D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.24D-09 CP: 1.00D+00 1.01D+00 5.11D-01 4.06D-01 8.55D-01 CP: 9.93D-01 1.06D+00 9.55D-01 9.87D-01 9.66D-01 E= -8421.22626490280 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22626490291 IErMin=11 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-04-0.805D-03-0.808D-03-0.115D-02-0.266D-02-0.141D-01 Coeff-Com: -0.106D-01 0.224D-01 0.143D+00 0.317D+00 0.548D+00 Coeff: 0.500D-04-0.805D-03-0.808D-03-0.115D-02-0.266D-02-0.141D-01 Coeff: -0.106D-01 0.224D-01 0.143D+00 0.317D+00 0.548D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=4.98D-07 DE= 1.02D-10 OVMax= 7.38D-07 SCF Done: E(UB97D) = -8421.22626490 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403785480907D+03 PE=-4.195195122109D+04 EE= 1.415455452197D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 23:08:04 2017, MaxMem= 2147483648 cpu: 7283.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 23:08:06 2017, MaxMem= 2147483648 cpu: 16.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 23:08:06 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 23:10:02 2017, MaxMem= 2147483648 cpu: 928.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.87296912D-01 6.29131008D-02-3.96401233D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000300163 -0.000933547 0.001018176 2 33 0.000453592 0.000559561 -0.000392007 3 32 0.000157273 0.000167231 0.000056806 4 6 -0.000181530 -0.000399854 -0.000515043 5 6 0.000343483 0.000169690 0.000520960 6 6 0.000047104 -0.000149051 -0.000382262 7 1 0.000090659 -0.000056247 -0.000112927 8 6 -0.000066727 0.000229895 -0.000053748 9 1 -0.000029526 -0.000037578 0.000023595 10 6 0.000335151 -0.000095788 0.000031788 11 1 -0.000020026 0.000060613 -0.000013522 12 6 -0.000438333 0.000196722 0.000049393 13 6 -0.000222114 0.000191714 -0.000156454 14 1 -0.000148104 0.000014485 -0.000339286 15 6 0.000158460 0.000111954 0.000316493 16 1 -0.000137980 -0.000153052 0.000013858 17 1 -0.000002011 0.000061787 0.000039619 18 1 -0.000054502 -0.000036932 -0.000019303 19 6 -0.000152871 0.000222477 0.000144087 20 1 -0.000015018 -0.000325216 0.000184323 21 1 -0.000078910 0.000035577 0.000091123 22 1 0.000039565 -0.000042609 -0.000132977 23 6 0.000789133 -0.000130077 -0.000506306 24 1 0.000198392 -0.000089006 0.000014390 25 6 -0.000433619 0.000249310 -0.000078792 26 1 -0.000025604 -0.000193774 -0.000027614 27 1 -0.000152050 0.000028786 0.000042585 28 1 0.000331089 0.000098079 0.000112298 29 6 0.000105584 -0.000125444 0.000070666 30 1 -0.000035072 0.000026492 -0.000041841 31 1 0.000028802 0.000018062 -0.000019651 32 1 -0.000043763 0.000051096 -0.000089319 33 6 -0.000497973 -0.000070230 -0.000476255 34 6 -0.000120418 -0.000125976 0.000430991 35 6 0.000400067 0.000031171 0.000057684 36 1 0.000058360 -0.000184384 0.000122184 37 6 -0.000231022 -0.000030102 -0.000211328 38 1 -0.000054055 -0.000035936 0.000020364 39 6 -0.000416999 0.000048039 0.000153148 40 1 -0.000082750 -0.000131174 -0.000636326 41 6 -0.000052711 -0.000571632 0.000320081 42 6 0.000106473 0.000227970 0.000291615 43 1 -0.000168517 0.000781258 0.000057581 44 6 -0.000087822 -0.000178096 0.000105602 45 1 -0.000266426 0.000273626 -0.000140112 46 1 0.000098978 -0.000062436 -0.000029984 47 1 -0.000219959 -0.000074615 0.000126426 48 6 0.000439339 -0.000179352 0.000060793 49 1 0.000035618 -0.000168357 0.000130445 50 1 -0.000024069 0.000116847 0.000057485 51 1 0.000143671 0.000085509 -0.000100992 52 6 -0.000401356 -0.000242368 -0.000180645 53 1 0.000115960 0.000503997 -0.000591131 54 6 0.000401581 -0.000090423 0.000379686 55 1 -0.000051417 0.000316262 0.000332074 56 1 -0.000177821 -0.000161452 -0.000029821 57 1 -0.000203576 0.000223327 -0.000153381 58 6 0.000147664 -0.000218525 -0.000142300 59 1 0.000292345 0.000039315 0.000022401 60 1 0.000051267 0.000151405 -0.000045214 61 1 -0.000110847 -0.000014244 0.000446332 62 6 0.000580850 0.000892848 -0.000810489 63 6 -0.000427937 0.000197490 -0.000474222 64 6 0.000180047 -0.000165124 0.000254342 65 1 0.000185045 0.000137341 0.000021895 66 6 -0.000138003 0.000134682 0.000009039 67 1 0.000012195 0.000037949 0.000009553 68 6 -0.000002412 -0.000119177 0.000030643 69 1 0.000019096 -0.000040503 0.000090536 70 6 0.000006120 0.000192614 -0.000453881 71 6 0.000236554 -0.000459699 0.000334171 72 1 0.000093624 -0.000608645 0.000240444 73 6 -0.000302256 -0.000057870 0.000132507 74 1 -0.000172098 -0.000006028 0.000058809 75 1 0.000227614 0.000043455 -0.000115926 76 1 -0.000104948 -0.000086516 0.000109932 77 6 -0.000130456 -0.000364903 -0.000269783 78 1 -0.000135612 -0.000205482 -0.000188949 79 1 0.000020655 0.000392539 -0.000093571 80 1 -0.000025808 -0.000086042 0.000077320 81 6 -0.000094957 -0.000562918 0.000297440 82 1 -0.000132742 -0.000063996 -0.000086655 83 6 -0.000828850 0.000123546 -0.000397787 84 6 0.000111525 -0.000105293 0.000063993 85 6 -0.000140723 0.000174158 -0.000135026 86 1 -0.000006435 -0.000029274 -0.000016585 87 6 -0.000070076 -0.000107795 -0.000158795 88 1 0.000033063 0.000009073 0.000007312 89 6 0.000397130 -0.000154513 0.000213498 90 1 -0.000005540 -0.000006124 -0.000233153 91 6 0.000208756 0.000221730 0.000285652 92 6 0.000249195 -0.000103116 0.000227996 93 1 -0.000003425 -0.000043320 0.000091394 94 6 -0.000009280 0.000038592 0.000201326 95 1 0.000067028 0.000027436 -0.000075352 96 1 0.000015142 -0.000003843 0.000076401 97 1 -0.000045812 -0.000038080 0.000043838 98 6 0.000103750 -0.000068065 -0.000000216 99 1 0.000025030 0.000069279 -0.000050510 100 1 -0.000059019 0.000027574 0.000001177 101 1 0.000037759 0.000038927 0.000040549 102 6 -0.000155650 0.000101069 0.000076566 103 1 0.000050724 -0.000058500 0.000113870 104 6 0.000183003 -0.000055032 -0.000022149 105 1 -0.000051839 0.000038586 -0.000031771 106 1 0.000076969 -0.000043975 0.000003118 107 1 -0.000160555 0.000451669 0.000059105 108 6 -0.000179784 0.000073830 -0.000136120 109 1 0.000125140 -0.000020199 0.000075232 110 1 0.000005871 -0.000052428 -0.000043568 111 1 -0.000205952 -0.000055532 0.000205737 112 6 -0.000012244 0.000184470 -0.000036802 113 1 -0.000029583 -0.000009789 0.000052808 114 1 -0.000030116 0.000068327 0.000124113 115 1 0.000053979 0.000041082 -0.000002063 116 6 0.000075272 0.000084528 -0.000002671 117 1 0.000050401 0.000020903 0.000024319 118 1 -0.000010980 -0.000005837 0.000017561 119 1 -0.000022724 -0.000020859 -0.000062664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018176 RMS 0.000229917 Leave Link 716 at Sat Oct 7 23:10:02 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003402 RMS 0.000396188 Search for a local minimum. Step number 67 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39619D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 51 57 60 61 62 59 64 63 66 65 67 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 ITU= -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 ITU= -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00141 0.00175 0.00225 0.00230 Eigenvalues --- 0.00230 0.00230 0.00232 0.00234 0.00236 Eigenvalues --- 0.00239 0.00240 0.00250 0.00253 0.00258 Eigenvalues --- 0.00275 0.00320 0.00427 0.00551 0.00604 Eigenvalues --- 0.00682 0.00782 0.00940 0.01042 0.01156 Eigenvalues --- 0.01200 0.01219 0.01251 0.01344 0.01354 Eigenvalues --- 0.01388 0.01408 0.01494 0.01761 0.01826 Eigenvalues --- 0.01905 0.01960 0.02004 0.02095 0.02109 Eigenvalues --- 0.02114 0.02117 0.02126 0.02131 0.02145 Eigenvalues --- 0.02147 0.02150 0.02161 0.02166 0.02175 Eigenvalues --- 0.02182 0.02195 0.02204 0.02212 0.02351 Eigenvalues --- 0.02498 0.02572 0.02820 0.02981 0.03401 Eigenvalues --- 0.03608 0.03687 0.03716 0.03770 0.03898 Eigenvalues --- 0.03972 0.04084 0.04154 0.04408 0.04565 Eigenvalues --- 0.04697 0.04810 0.04843 0.04889 0.04932 Eigenvalues --- 0.04988 0.05012 0.05092 0.05271 0.05336 Eigenvalues --- 0.05343 0.05372 0.05383 0.05387 0.05403 Eigenvalues --- 0.05425 0.05439 0.05447 0.05449 0.05458 Eigenvalues --- 0.05461 0.05468 0.05477 0.05485 0.05493 Eigenvalues --- 0.05497 0.05513 0.05523 0.05532 0.05543 Eigenvalues --- 0.05551 0.05556 0.05561 0.05570 0.05575 Eigenvalues --- 0.05578 0.05581 0.05590 0.05594 0.05602 Eigenvalues --- 0.05610 0.05646 0.05652 0.05712 0.05743 Eigenvalues --- 0.05764 0.05903 0.06069 0.06935 0.07379 Eigenvalues --- 0.07941 0.08307 0.08807 0.10005 0.11093 Eigenvalues --- 0.11816 0.13144 0.14190 0.14542 0.14659 Eigenvalues --- 0.14871 0.15204 0.15349 0.15549 0.15702 Eigenvalues --- 0.15800 0.15859 0.15901 0.15946 0.15954 Eigenvalues --- 0.15962 0.15979 0.15987 0.15989 0.15992 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16003 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16011 Eigenvalues --- 0.16016 0.16019 0.16025 0.16026 0.16033 Eigenvalues --- 0.16040 0.16044 0.16049 0.16063 0.16077 Eigenvalues --- 0.16088 0.16098 0.16137 0.16176 0.16194 Eigenvalues --- 0.16198 0.16235 0.16259 0.16379 0.16457 Eigenvalues --- 0.16589 0.16991 0.17299 0.17441 0.17692 Eigenvalues --- 0.17799 0.17889 0.18288 0.18351 0.18691 Eigenvalues --- 0.18929 0.19021 0.19358 0.19732 0.20073 Eigenvalues --- 0.20815 0.21487 0.21945 0.22114 0.22175 Eigenvalues --- 0.22213 0.23094 0.23505 0.23579 0.23755 Eigenvalues --- 0.24023 0.24603 0.24662 0.24805 0.25040 Eigenvalues --- 0.25224 0.25288 0.26124 0.26925 0.27198 Eigenvalues --- 0.28048 0.28147 0.28154 0.28284 0.28294 Eigenvalues --- 0.28315 0.28355 0.28384 0.28404 0.28451 Eigenvalues --- 0.28489 0.28506 0.28636 0.28660 0.28729 Eigenvalues --- 0.28899 0.29292 0.29532 0.29788 0.30021 Eigenvalues --- 0.30389 0.30678 0.31144 0.31594 0.31744 Eigenvalues --- 0.32019 0.33404 0.33581 0.33681 0.33764 Eigenvalues --- 0.33782 0.33785 0.33789 0.33792 0.33797 Eigenvalues --- 0.33806 0.33808 0.33816 0.33818 0.33824 Eigenvalues --- 0.33840 0.33843 0.33848 0.33856 0.33864 Eigenvalues --- 0.33881 0.33882 0.33886 0.33894 0.33895 Eigenvalues --- 0.33896 0.33906 0.33912 0.33917 0.33922 Eigenvalues --- 0.33931 0.33935 0.33949 0.33957 0.33990 Eigenvalues --- 0.34007 0.34026 0.34040 0.34052 0.34090 Eigenvalues --- 0.34103 0.34139 0.34158 0.34175 0.34220 Eigenvalues --- 0.34233 0.34298 0.34335 0.34433 0.34435 Eigenvalues --- 0.34499 0.34543 0.34617 0.34753 0.34870 Eigenvalues --- 0.34912 0.34916 0.34919 0.34921 0.34959 Eigenvalues --- 0.34986 0.35010 0.35029 0.35074 0.35126 Eigenvalues --- 0.35246 0.35287 0.35512 0.35710 0.36992 Eigenvalues --- 0.37642 0.38235 0.39382 0.39640 0.40399 Eigenvalues --- 0.41044 0.42022 0.43011 0.43129 0.43566 Eigenvalues --- 0.43794 0.45185 0.45201 0.45442 0.45521 Eigenvalues --- 0.45595 0.45644 0.45879 0.46369 0.46626 Eigenvalues --- 0.46653 0.46944 0.47194 0.51644 0.58211 Eigenvalues --- 0.68139 0.76625 0.84186 0.96518 1.06950 Eigenvalues --- 1.53631 RFO step: Lambda=-1.13599274D-03 EMin= 7.44736835D-05 Quartic linear search produced a step of 0.01956. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.07116038 RMS(Int)= 0.00054081 Iteration 2 RMS(Cart)= 0.00138893 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000766 ITry= 1 IFail=0 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73912 0.00080 0.00000 0.00270 0.00271 4.74182 R2 3.77993 0.00000 0.00003 0.00154 0.00157 3.78149 R3 3.79962 -0.00033 0.00002 -0.00611 -0.00609 3.79353 R4 4.72666 -0.00032 -0.00001 -0.00179 -0.00181 4.72486 R5 3.79764 0.00045 -0.00001 -0.00366 -0.00366 3.79398 R6 3.80844 0.00012 0.00001 0.00458 0.00458 3.81303 R7 2.67936 0.00008 0.00000 0.00010 0.00009 2.67945 R8 2.68364 -0.00069 0.00003 -0.00139 -0.00136 2.68228 R9 2.65026 -0.00001 0.00001 0.00032 0.00033 2.65059 R10 2.88497 -0.00044 0.00000 -0.00185 -0.00185 2.88312 R11 2.05662 0.00001 0.00000 -0.00003 -0.00003 2.05659 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3.01399 -0.00020 -0.00001 0.01096 0.01095 3.02494 D217 0.91947 -0.00011 0.00000 0.01406 0.01406 0.93352 D218 -1.17012 -0.00015 -0.00001 0.01107 0.01106 -1.15906 D219 3.13212 0.00000 0.00000 0.01635 0.01635 -3.13471 D220 1.03715 0.00008 0.00000 0.01676 0.01676 1.05391 D221 -1.06893 -0.00001 0.00000 0.01614 0.01614 -1.05279 D222 1.03576 0.00002 0.00000 0.01629 0.01629 1.05205 D223 -1.05922 0.00009 0.00000 0.01670 0.01670 -1.04252 D224 3.11789 0.00001 0.00000 0.01608 0.01608 3.13397 D225 -0.98439 -0.00001 0.00000 0.01579 0.01579 -0.96859 D226 -3.07936 0.00006 0.00000 0.01620 0.01620 -3.06316 D227 1.09775 -0.00003 0.00000 0.01558 0.01558 1.11333 D228 -0.98184 0.00016 0.00000 0.00112 0.00113 -0.98071 D229 -3.08044 0.00014 0.00000 0.00100 0.00101 -3.07943 D230 1.11517 0.00013 0.00000 0.00116 0.00116 1.11633 D231 1.08265 0.00000 0.00000 -0.00036 -0.00036 1.08229 D232 -1.01595 -0.00002 0.00000 -0.00049 -0.00049 -1.01644 D233 -3.10352 -0.00002 0.00000 -0.00033 -0.00033 -3.10386 D234 3.11420 -0.00014 0.00000 -0.00074 -0.00075 3.11346 D235 1.01561 -0.00016 0.00000 -0.00087 -0.00087 1.01473 D236 -1.07197 -0.00016 0.00000 -0.00071 -0.00072 -1.07269 D237 -3.10430 0.00045 0.00001 -0.00389 -0.00387 -3.10817 D238 0.08133 0.00014 0.00000 -0.01234 -0.01234 0.06899 D239 0.05035 -0.00024 0.00000 -0.01115 -0.01115 0.03920 D240 -3.04720 -0.00055 -0.00001 -0.01960 -0.01962 -3.06682 D241 3.11641 -0.00054 -0.00001 -0.00040 -0.00042 3.11599 D242 -0.07653 -0.00053 -0.00002 0.00483 0.00483 -0.07171 D243 -0.03767 0.00010 0.00000 0.00654 0.00654 -0.03113 D244 3.05258 0.00011 0.00000 0.01177 0.01178 3.06436 D245 3.12844 0.00001 0.00000 -0.00085 -0.00085 3.12759 D246 -0.02465 0.00019 0.00000 0.00735 0.00736 -0.01729 D247 -0.05400 0.00028 0.00001 0.00706 0.00707 -0.04693 D248 3.07610 0.00046 0.00001 0.01527 0.01528 3.09137 D249 -0.03622 0.00024 0.00000 -0.01120 -0.01119 -0.04742 D250 -2.09203 0.00042 0.00001 -0.01350 -0.01349 -2.10552 D251 2.00997 0.00034 0.00001 -0.00836 -0.00835 2.00162 D252 -3.13442 -0.00007 0.00000 -0.01958 -0.01958 3.12918 D253 1.09296 0.00011 0.00000 -0.02188 -0.02188 1.07108 D254 -1.08823 0.00004 0.00000 -0.01674 -0.01674 -1.10497 D255 3.13934 -0.00011 0.00000 -0.00301 -0.00301 3.13633 D256 -0.01385 0.00001 0.00000 0.00110 0.00110 -0.01276 D257 -0.01385 0.00008 0.00000 0.00527 0.00527 -0.00858 D258 3.11614 0.00019 0.00001 0.00937 0.00938 3.12552 D259 -3.12520 -0.00002 0.00000 -0.00151 -0.00151 -3.12671 D260 0.02720 -0.00017 0.00000 -0.00594 -0.00595 0.02125 D261 0.00481 0.00009 0.00000 0.00258 0.00259 0.00740 D262 -3.12598 -0.00006 0.00000 -0.00185 -0.00185 -3.12783 D263 -0.00150 0.00011 0.00000 0.00213 0.00213 0.00063 D264 -3.09274 0.00010 0.00000 -0.00326 -0.00324 -3.09598 D265 -3.13224 -0.00003 0.00000 -0.00232 -0.00233 -3.13457 D266 0.05971 -0.00005 0.00000 -0.00771 -0.00770 0.05200 D267 0.62223 -0.00012 0.00000 -0.02799 -0.02799 0.59423 D268 -1.40360 -0.00044 -0.00001 -0.03335 -0.03337 -1.43696 D269 2.69488 -0.00004 0.00000 -0.03016 -0.03015 2.66472 D270 -2.57104 -0.00013 0.00000 -0.02263 -0.02262 -2.59366 D271 1.68632 -0.00045 -0.00001 -0.02798 -0.02800 1.65833 D272 -0.49839 -0.00004 0.00000 -0.02479 -0.02479 -0.52317 D273 -1.06519 -0.00006 0.00000 0.00143 0.00143 -1.06376 D274 3.13240 -0.00009 0.00000 0.00228 0.00228 3.13468 D275 1.04252 -0.00003 0.00000 0.00185 0.00184 1.04436 D276 -3.14053 0.00007 0.00000 -0.00082 -0.00082 -3.14135 D277 1.05706 0.00004 0.00000 0.00003 0.00003 1.05709 D278 -1.03282 0.00010 0.00000 -0.00041 -0.00040 -1.03323 D279 1.11217 -0.00005 0.00000 -0.00124 -0.00124 1.11093 D280 -0.97342 -0.00008 0.00000 -0.00039 -0.00039 -0.97381 D281 -3.06331 -0.00001 0.00000 -0.00082 -0.00082 -3.06413 D282 -0.97205 0.00000 0.00000 0.00528 0.00528 -0.96677 D283 -3.06731 -0.00005 0.00000 0.00531 0.00530 -3.06200 D284 1.12543 -0.00006 0.00000 0.00575 0.00575 1.13118 D285 1.09040 0.00006 0.00000 0.00836 0.00836 1.09876 D286 -1.00486 0.00002 0.00000 0.00839 0.00839 -0.99647 D287 -3.09531 0.00000 0.00000 0.00883 0.00884 -3.08647 D288 3.11682 0.00009 0.00000 0.00910 0.00911 3.12593 D289 1.02157 0.00005 0.00000 0.00913 0.00913 1.03070 D290 -1.06889 0.00004 0.00000 0.00958 0.00958 -1.05931 D291 -1.10715 -0.00016 0.00000 0.00981 0.00981 -1.09734 D292 3.07984 -0.00008 0.00000 0.01013 0.01013 3.08997 D293 0.97833 -0.00018 0.00000 0.01052 0.01052 0.98885 D294 -3.13993 -0.00014 0.00000 0.00376 0.00375 -3.13617 D295 1.04707 -0.00005 0.00000 0.00408 0.00408 1.05114 D296 -1.05444 -0.00015 0.00000 0.00447 0.00446 -1.04998 D297 1.11651 0.00008 0.00000 0.00680 0.00680 1.12331 D298 -0.97968 0.00017 0.00000 0.00712 0.00712 -0.97256 D299 -3.08119 0.00007 0.00000 0.00751 0.00751 -3.07368 D300 -0.91833 -0.00002 0.00000 0.00874 0.00874 -0.90959 D301 -3.01565 0.00004 0.00000 0.00957 0.00957 -3.00608 D302 1.19169 0.00015 0.00000 0.00994 0.00994 1.20163 D303 1.16280 -0.00003 0.00000 0.00971 0.00971 1.17251 D304 -0.93452 0.00003 0.00000 0.01054 0.01054 -0.92398 D305 -3.01037 0.00014 0.00000 0.01091 0.01091 -2.99946 D306 -3.09107 -0.00001 0.00000 0.00940 0.00940 -3.08167 D307 1.09480 0.00005 0.00000 0.01023 0.01023 1.10503 D308 -0.98105 0.00017 0.00000 0.01060 0.01060 -0.97045 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.299477 0.001800 NO RMS Displacement 0.071547 0.001200 NO Predicted change in Energy=-4.263667D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 23:10:05 2017, MaxMem= 2147483648 cpu: 15.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.16D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.898859 -0.362994 0.763097 2 33 0 -1.853556 0.047716 0.702046 3 32 0 0.005055 -0.502942 -0.877125 4 6 0 3.507290 -1.461056 0.303168 5 6 0 3.435498 -2.665746 -0.441157 6 6 0 4.629326 -3.311112 -0.795634 7 1 0 4.579667 -4.220905 -1.390786 8 6 0 5.868838 -2.819857 -0.393053 9 1 0 6.784137 -3.332188 -0.685384 10 6 0 5.923153 -1.688249 0.415633 11 1 0 6.884819 -1.325527 0.774366 12 6 0 4.759278 -1.001261 0.788777 13 6 0 2.125990 -3.310966 -0.884543 14 1 0 1.296445 -2.805806 -0.376702 15 6 0 2.033472 -4.794317 -0.472545 16 1 0 2.768898 -5.409947 -1.007370 17 1 0 1.033378 -5.178276 -0.714226 18 1 0 2.204313 -4.913841 0.604928 19 6 0 1.908267 -3.157814 -2.403062 20 1 0 1.883418 -2.102921 -2.702386 21 1 0 0.956523 -3.618822 -2.700131 22 1 0 2.721559 -3.649754 -2.954322 23 6 0 4.925035 0.179821 1.745878 24 1 0 3.935440 0.582559 1.984328 25 6 0 5.753375 1.320917 1.128117 26 1 0 6.765137 0.971162 0.881586 27 1 0 5.844105 2.150542 1.842256 28 1 0 5.282875 1.699411 0.215562 29 6 0 5.536792 -0.282414 3.085435 30 1 0 4.933737 -1.079926 3.538398 31 1 0 5.585265 0.562924 3.785569 32 1 0 6.556178 -0.663922 2.941901 33 6 0 2.475543 1.434212 0.079481 34 6 0 2.976199 1.634717 -1.233738 35 6 0 3.331476 2.932734 -1.625739 36 1 0 3.731029 3.087732 -2.626579 37 6 0 3.191641 4.018986 -0.763730 38 1 0 3.471573 5.019306 -1.090655 39 6 0 2.681426 3.814178 0.514961 40 1 0 2.552939 4.660558 1.186689 41 6 0 2.317619 2.534021 0.957137 42 6 0 3.186460 0.516731 -2.251024 43 1 0 2.813819 -0.415705 -1.826717 44 6 0 4.683905 0.307108 -2.547867 45 1 0 5.120749 1.212055 -2.992883 46 1 0 4.813000 -0.521899 -3.256809 47 1 0 5.233500 0.066921 -1.631964 48 6 0 2.399227 0.759970 -3.553786 49 1 0 1.321093 0.814111 -3.355430 50 1 0 2.583374 -0.062641 -4.258624 51 1 0 2.709561 1.695935 -4.036567 52 6 0 1.761318 2.404349 2.376706 53 1 0 1.601580 1.339754 2.593165 54 6 0 0.391282 3.097852 2.506555 55 1 0 0.473536 4.163776 2.255978 56 1 0 0.015502 3.012783 3.535182 57 1 0 -0.344653 2.644779 1.831189 58 6 0 2.754008 2.933678 3.432663 59 1 0 3.725930 2.432507 3.343871 60 1 0 2.360538 2.755729 4.442863 61 1 0 2.916534 4.013601 3.316986 62 6 0 -3.044026 1.557611 0.124292 63 6 0 -2.598187 2.638191 -0.677300 64 6 0 -3.543198 3.558523 -1.154530 65 1 0 -3.208867 4.368365 -1.799893 66 6 0 -4.888275 3.465594 -0.809020 67 1 0 -5.606697 4.185976 -1.197248 68 6 0 -5.298617 2.463873 0.066573 69 1 0 -6.339052 2.415819 0.383982 70 6 0 -4.396645 1.509848 0.558649 71 6 0 -1.137835 2.880150 -1.052420 72 1 0 -0.502158 2.215378 -0.456049 73 6 0 -0.697621 4.321547 -0.725589 74 1 0 -1.209944 5.049186 -1.369106 75 1 0 0.382174 4.418983 -0.887677 76 1 0 -0.918504 4.572555 0.318425 77 6 0 -0.871432 2.571818 -2.537114 78 1 0 -1.065799 1.517103 -2.767135 79 1 0 0.176887 2.788082 -2.779891 80 1 0 -1.517568 3.189287 -3.176436 81 6 0 -4.937354 0.518573 1.590492 82 1 0 -4.128842 -0.145319 1.909529 83 6 0 -2.993121 -1.495852 0.077408 84 6 0 -3.519628 -1.560320 -1.235475 85 6 0 -4.337536 -2.648129 -1.580770 86 1 0 -4.754036 -2.692554 -2.585786 87 6 0 -4.619013 -3.661827 -0.671681 88 1 0 -5.259867 -4.494553 -0.958006 89 6 0 -4.067346 -3.609809 0.607943 90 1 0 -4.279550 -4.412277 1.310055 91 6 0 -3.253513 -2.540735 1.004380 92 6 0 -3.224277 -0.542751 -2.332676 93 1 0 -2.593552 0.244654 -1.917827 94 6 0 -4.500669 0.140753 -2.857378 95 1 0 -5.188123 -0.597582 -3.292685 96 1 0 -4.240909 0.868205 -3.638421 97 1 0 -5.018445 0.670035 -2.051160 98 6 0 -2.435276 -1.195713 -3.486421 99 1 0 -1.516817 -1.669118 -3.112096 100 1 0 -2.159364 -0.435056 -4.229831 101 1 0 -3.035879 -1.965153 -3.989400 102 6 0 -2.622482 -2.556314 2.395570 103 1 0 -2.531455 -1.514451 2.736776 104 6 0 -1.192356 -3.135051 2.309398 105 1 0 -1.230108 -4.178258 1.965583 106 1 0 -0.701074 -3.106311 3.292131 107 1 0 -0.579747 -2.563921 1.599486 108 6 0 -3.444237 -3.300085 3.461602 109 1 0 -4.480069 -2.937203 3.488598 110 1 0 -2.991499 -3.144054 4.449401 111 1 0 -3.463967 -4.382354 3.274978 112 6 0 -6.060359 -0.368544 1.023985 113 1 0 -6.422225 -1.057906 1.798951 114 1 0 -5.701859 -0.959196 0.174951 115 1 0 -6.909227 0.244960 0.691941 116 6 0 -5.406445 1.268834 2.855782 117 1 0 -4.593671 1.878059 3.272649 118 1 0 -5.734578 0.548631 3.618062 119 1 0 -6.249698 1.934243 2.628139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756683 0.0417390 0.0362870 Leave Link 202 at Sat Oct 7 23:10:05 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10974.7284020700 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3343507516 Hartrees. Nuclear repulsion after empirical dispersion term = 10974.3940513184 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 23:10:06 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.73D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.78D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8572801887 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1548 1558 1573 1580 1599 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 23:18:08 2017, MaxMem= 2147483648 cpu: 3797.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 23:18:09 2017, MaxMem= 2147483648 cpu: 4.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002420 0.000009 0.002976 Ang= -0.44 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25981564291 Leave Link 401 at Sat Oct 7 23:18:57 2017, MaxMem= 2147483648 cpu: 354.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20998496647 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20998496647 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-02 BMatP= 3.80D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 Gap= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.89D-05 MaxDP=6.08D-03 OVMax= 1.77D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.89D-05 CP: 1.00D+00 E= -8421.22451853466 Delta-E= -0.014533568188 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22451853466 IErMin= 2 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-04 BMatP= 3.80D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.221D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.220D-01 0.978D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=1.45D-02 DE=-1.45D-02 OVMax= 2.24D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.28D-05 CP: 1.00D+00 9.42D-01 E= -8421.22288173824 Delta-E= 0.001636796420 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22451853466 IErMin= 2 ErrMin= 2.21D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-03 BMatP= 7.95D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.118D-02 0.737D+00 0.264D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: -0.341D-03 0.794D+00 0.206D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=8.99D-03 DE= 1.64D-03 OVMax= 1.69D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.22D-06 CP: 1.00D+00 9.73D-01 4.51D-01 E= -8421.22469107840 Delta-E= -0.001809340160 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22469107840 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 7.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.167D-02 0.452D+00 0.719D-01 0.478D+00 Coeff-En: 0.000D+00 0.303D+00 0.000D+00 0.697D+00 Coeff: -0.167D-02 0.452D+00 0.718D-01 0.478D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=2.53D-03 DE=-1.81D-03 OVMax= 6.92D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 9.85D-01 3.10D-01 5.04D-01 E= -8421.22476254473 Delta-E= -0.000071466333 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22476254473 IErMin= 5 ErrMin= 8.28D-05 ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 2.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.275D+00 0.232D-01 0.403D+00 0.300D+00 Coeff: -0.113D-02 0.275D+00 0.232D-01 0.403D+00 0.300D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.29D-03 DE=-7.15D-05 OVMax= 6.80D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 9.86D-01 2.95D-01 7.28D-01 2.58D-01 E= -8421.22477569803 Delta-E= -0.000013153294 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22477569803 IErMin= 6 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 4.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03 0.122D+00 0.249D-02 0.224D+00 0.260D+00 0.392D+00 Coeff: -0.547D-03 0.122D+00 0.249D-02 0.224D+00 0.260D+00 0.392D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.00D-04 DE=-1.32D-05 OVMax= 2.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22625154196 Delta-E= -0.001475843928 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22625154196 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 4.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=4.00D-04 DE=-1.48D-03 OVMax= 2.76D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -8421.22625953138 Delta-E= -0.000007989427 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22625953138 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 4.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00 0.791D+00 Coeff: 0.209D+00 0.791D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=1.23D-03 DE=-7.99D-06 OVMax= 6.87D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 1.02D+00 E= -8421.22624076154 Delta-E= 0.000018769842 Rises=F Damp=F DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22625953138 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01 0.719D+00 0.269D+00 Coeff: 0.125D-01 0.719D+00 0.269D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.23D-03 DE= 1.88D-05 OVMax= 6.51D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.04D+00 2.53D-01 E= -8421.22626157062 Delta-E= -0.000020809079 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22626157062 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.515D+00 0.212D+00 0.278D+00 Coeff: -0.479D-02 0.515D+00 0.212D+00 0.278D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.67D-04 DE=-2.08D-05 OVMax= 1.49D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.04D+00 3.80D-01 7.02D-01 E= -8421.22626266782 Delta-E= -0.000001097203 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22626266782 IErMin= 5 ErrMin= 6.40D-06 ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.240D+00 0.104D+00 0.214D+00 0.448D+00 Coeff: -0.510D-02 0.240D+00 0.104D+00 0.214D+00 0.448D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=8.69D-05 DE=-1.10D-06 OVMax= 3.82D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.04D+00 3.47D-01 7.33D-01 8.25D-01 E= -8421.22626274538 Delta-E= -0.000000077562 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22626274538 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.749D-01 0.365D-01 0.101D+00 0.342D+00 0.449D+00 Coeff: -0.320D-02 0.749D-01 0.365D-01 0.101D+00 0.342D+00 0.449D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=4.39D-05 DE=-7.76D-08 OVMax= 6.09D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.04D+00 3.52D-01 7.33D-01 8.98D-01 CP: 8.95D-01 E= -8421.22626276199 Delta-E= -0.000000016607 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22626276199 IErMin= 7 ErrMin= 7.09D-07 ErrMax= 7.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-09 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.988D-03 0.377D-02 0.224D-01 0.152D+00 0.305D+00 Coeff-Com: 0.518D+00 Coeff: -0.102D-02-0.988D-03 0.377D-02 0.224D-01 0.152D+00 0.305D+00 Coeff: 0.518D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=1.66D-05 DE=-1.66D-08 OVMax= 2.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.04D+00 3.54D-01 7.44D-01 9.05D-01 CP: 9.76D-01 8.57D-01 E= -8421.22626276348 Delta-E= -0.000000001492 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22626276348 IErMin= 8 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 9.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03-0.107D-01-0.201D-02-0.869D-03 0.543D-01 0.128D+00 Coeff-Com: 0.340D+00 0.492D+00 Coeff: -0.236D-03-0.107D-01-0.201D-02-0.869D-03 0.543D-01 0.128D+00 Coeff: 0.340D+00 0.492D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=6.16D-06 DE=-1.49D-09 OVMax= 7.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.04D+00 3.55D-01 7.47D-01 9.17D-01 CP: 9.73D-01 9.14D-01 9.50D-01 E= -8421.22626276445 Delta-E= -0.000000000964 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22626276445 IErMin= 9 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-04-0.809D-02-0.237D-02-0.714D-02 0.456D-02 0.182D-01 Coeff-Com: 0.125D+00 0.371D+00 0.499D+00 Coeff: 0.855D-04-0.809D-02-0.237D-02-0.714D-02 0.456D-02 0.182D-01 Coeff: 0.125D+00 0.371D+00 0.499D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.47D-06 DE=-9.64D-10 OVMax= 4.32D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.04D+00 3.56D-01 7.49D-01 9.21D-01 CP: 9.78D-01 9.32D-01 9.93D-01 9.96D-01 E= -8421.22626276465 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22626276465 IErMin=10 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.344D-02-0.117D-02-0.540D-02-0.893D-02-0.176D-01 Coeff-Com: 0.729D-02 0.147D+00 0.371D+00 0.511D+00 Coeff: 0.118D-03-0.344D-02-0.117D-02-0.540D-02-0.893D-02-0.176D-01 Coeff: 0.729D-02 0.147D+00 0.371D+00 0.511D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=1.38D-06 DE=-2.00D-10 OVMax= 2.60D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 4.31D-09 CP: 1.00D+00 1.04D+00 3.56D-01 7.49D-01 9.22D-01 CP: 9.86D-01 9.27D-01 1.05D+00 1.15D+00 9.42D-01 E= -8421.22626276458 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22626276465 IErMin=11 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-04-0.169D-03-0.846D-04-0.215D-02-0.746D-02-0.187D-01 Coeff-Com: -0.294D-01 0.264D-02 0.129D+00 0.369D+00 0.557D+00 Coeff: 0.579D-04-0.169D-03-0.846D-04-0.215D-02-0.746D-02-0.187D-01 Coeff: -0.294D-01 0.264D-02 0.129D+00 0.369D+00 0.557D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=7.91D-07 DE= 6.55D-11 OVMax= 1.26D-06 SCF Done: E(UB97D) = -8421.22626276 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403782385406D+03 PE=-4.195598477938D+04 EE= 1.415658207989D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sat Oct 7 23:37:52 2017, MaxMem= 2147483648 cpu: 8627.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sat Oct 7 23:37:57 2017, MaxMem= 2147483648 cpu: 35.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Oct 7 23:37:57 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Oct 7 23:40:10 2017, MaxMem= 2147483648 cpu: 946.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.01433427D-01 7.16742907D-02-4.90082878D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000788113 0.000744558 -0.000343185 2 33 -0.000434594 0.001574461 -0.000870948 3 32 -0.000098700 -0.000087407 0.001125328 4 6 0.000050224 -0.000122948 -0.000320429 5 6 -0.000115213 0.000293396 0.000622351 6 6 0.000050589 -0.000188170 -0.000233998 7 1 0.000107975 0.000028113 -0.000086013 8 6 0.000010512 0.000119494 0.000104337 9 1 -0.000016972 0.000000451 0.000039083 10 6 -0.000053622 0.000125605 0.000041203 11 1 -0.000012962 0.000035695 0.000012644 12 6 -0.000256857 -0.000202532 -0.000049307 13 6 -0.000146886 0.000278358 -0.000079095 14 1 0.000020251 0.000093497 -0.000219901 15 6 -0.000050106 -0.000163979 0.000155832 16 1 -0.000134650 -0.000168445 0.000014320 17 1 0.000046301 0.000118216 0.000031631 18 1 -0.000027295 -0.000053621 -0.000020525 19 6 0.000206031 0.000085792 0.000055090 20 1 -0.000059412 -0.000017214 0.000022996 21 1 0.000033559 0.000065886 0.000067427 22 1 0.000049116 0.000007614 -0.000133196 23 6 0.000088684 0.000381663 0.000487448 24 1 -0.000446581 -0.000405032 -0.000019831 25 6 0.000231565 0.000131932 0.000285323 26 1 -0.000055827 -0.000046545 -0.000024316 27 1 0.000019469 0.000057511 -0.000004064 28 1 0.000448261 -0.000163176 -0.000144853 29 6 -0.000018678 0.000006814 -0.000197372 30 1 0.000037959 -0.000039336 -0.000108967 31 1 0.000003339 -0.000028218 0.000075339 32 1 -0.000047186 0.000046025 -0.000077735 33 6 -0.000816406 0.000185699 -0.000103107 34 6 -0.001086184 0.000604071 0.000523772 35 6 -0.000021322 -0.000191707 -0.000069316 36 1 0.000160903 -0.000043804 0.000025762 37 6 0.000180245 0.000280463 -0.000038753 38 1 -0.000086671 0.000009340 0.000091964 39 6 0.000435146 -0.000057567 0.000340703 40 1 -0.000128647 -0.000178952 0.000357616 41 6 0.000484317 -0.000235443 0.000662479 42 6 0.000760818 0.000080908 -0.000047748 43 1 0.000048350 -0.000306370 -0.000001607 44 6 -0.000156954 -0.000266201 -0.000167487 45 1 -0.000055552 0.000092713 -0.000089464 46 1 -0.000030668 -0.000032362 0.000066740 47 1 0.000079679 0.000017672 -0.000305708 48 6 0.000244621 -0.000075016 0.000166597 49 1 -0.000167295 -0.000292034 0.000301564 50 1 0.000000861 0.000032192 0.000085667 51 1 0.000056979 -0.000020344 -0.000200485 52 6 -0.000723502 -0.000717515 0.000261116 53 1 -0.000348176 -0.000471548 -0.000112666 54 6 -0.000012986 -0.000359049 -0.000434744 55 1 0.000150315 0.000009353 0.000142542 56 1 -0.000085729 0.000231142 0.000082835 57 1 -0.000078695 -0.000076138 -0.000255175 58 6 0.000097968 0.000054835 -0.000419739 59 1 -0.000041611 0.000042381 -0.000112823 60 1 0.000103940 -0.000085280 -0.000127591 61 1 0.000076519 -0.000146296 -0.000160094 62 6 0.000724484 0.000266173 0.000249615 63 6 -0.000326832 -0.000069695 -0.000022630 64 6 0.000136273 -0.000080305 0.000119489 65 1 0.000214033 0.000157275 0.000011996 66 6 0.000173543 0.000206085 0.000020149 67 1 0.000033809 0.000016720 0.000002044 68 6 0.000063692 -0.000192273 -0.000256012 69 1 -0.000039904 -0.000095227 0.000056440 70 6 -0.000145098 0.000163672 -0.000687278 71 6 0.000479187 0.000180252 0.000244415 72 1 -0.000011511 -0.000035589 -0.000043114 73 6 -0.000199097 -0.000225689 -0.000003030 74 1 -0.000169675 -0.000014522 -0.000040450 75 1 -0.000017852 0.000105286 0.000153774 76 1 -0.000085520 -0.000015251 -0.000009293 77 6 -0.000215191 -0.000397708 -0.000015118 78 1 0.000092149 -0.000204583 -0.000205381 79 1 0.000140271 0.000507937 -0.000267363 80 1 -0.000051635 -0.000243927 0.000080827 81 6 -0.000084448 -0.000604165 0.000197431 82 1 -0.000225284 0.000027005 0.000081146 83 6 -0.000057742 0.000405854 0.000437793 84 6 0.000002285 -0.000369827 0.000419341 85 6 0.000062533 0.000208334 -0.000059793 86 1 -0.000164117 0.000086887 -0.000056312 87 6 -0.000103910 -0.000029441 -0.000061649 88 1 -0.000022172 -0.000017531 0.000023088 89 6 0.000020997 0.000219078 -0.000153978 90 1 0.000086369 -0.000034564 -0.000130618 91 6 0.000269641 -0.000834538 -0.000272457 92 6 -0.000418004 -0.000292669 0.000120261 93 1 0.000068069 0.000447605 -0.000631159 94 6 -0.000037069 0.000038374 -0.000190953 95 1 0.000032442 -0.000228704 -0.000102947 96 1 -0.000069667 0.000072014 0.000076329 97 1 0.000059555 -0.000145920 0.000439548 98 6 0.000187954 -0.000166615 0.000227272 99 1 -0.000074028 0.000249360 -0.000260872 100 1 -0.000076569 -0.000012100 -0.000017648 101 1 0.000102939 0.000348259 0.000033777 102 6 -0.000300308 -0.000054228 -0.000027615 103 1 0.000016086 -0.000052904 -0.000306954 104 6 0.000088492 -0.000249182 -0.000084030 105 1 -0.000000662 0.000027201 0.000056764 106 1 0.000125967 0.000034588 0.000036027 107 1 0.000121627 -0.000132527 -0.000413452 108 6 0.000162455 0.000037128 0.000101927 109 1 -0.000006681 0.000068954 0.000124493 110 1 -0.000011172 -0.000032722 -0.000025391 111 1 -0.000142794 -0.000024280 0.000151191 112 6 0.000196509 0.000231000 -0.000031621 113 1 -0.000055098 -0.000051975 -0.000028328 114 1 0.000109251 0.000009483 0.000099714 115 1 0.000018641 0.000013842 0.000044216 116 6 -0.000043033 0.000143732 0.000011896 117 1 0.000135391 0.000057885 0.000025064 118 1 0.000006841 -0.000034945 0.000099585 119 1 -0.000033083 0.000020024 -0.000009637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574461 RMS 0.000255748 Leave Link 716 at Sat Oct 7 23:40:10 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565621 RMS 0.000428917 Search for a local minimum. Step number 68 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42892D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 51 57 60 61 62 59 64 63 66 65 67 68 DE= 2.14D-06 DEPred=-4.26D-04 R=-5.01D-03 Trust test=-5.01D-03 RLast= 2.55D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 ITU= 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00003 0.00078 0.00189 0.00220 0.00226 Eigenvalues --- 0.00230 0.00230 0.00231 0.00233 0.00235 Eigenvalues --- 0.00236 0.00241 0.00246 0.00253 0.00269 Eigenvalues --- 0.00279 0.00329 0.00431 0.00505 0.00631 Eigenvalues --- 0.00735 0.00765 0.00914 0.01025 0.01140 Eigenvalues --- 0.01171 0.01223 0.01235 0.01316 0.01374 Eigenvalues --- 0.01380 0.01420 0.01516 0.01676 0.01832 Eigenvalues --- 0.01911 0.01984 0.02064 0.02091 0.02105 Eigenvalues --- 0.02115 0.02119 0.02127 0.02128 0.02143 Eigenvalues --- 0.02148 0.02153 0.02162 0.02176 0.02181 Eigenvalues --- 0.02186 0.02196 0.02203 0.02213 0.02439 Eigenvalues --- 0.02522 0.02643 0.02957 0.03214 0.03395 Eigenvalues --- 0.03619 0.03695 0.03737 0.03781 0.03908 Eigenvalues --- 0.03965 0.04019 0.04068 0.04469 0.04575 Eigenvalues --- 0.04702 0.04749 0.04830 0.04890 0.04910 Eigenvalues --- 0.04934 0.05000 0.05168 0.05249 0.05276 Eigenvalues --- 0.05345 0.05365 0.05380 0.05390 0.05397 Eigenvalues --- 0.05430 0.05432 0.05448 0.05449 0.05454 Eigenvalues --- 0.05460 0.05465 0.05474 0.05477 0.05491 Eigenvalues --- 0.05496 0.05513 0.05529 0.05541 0.05547 Eigenvalues --- 0.05552 0.05561 0.05568 0.05569 0.05573 Eigenvalues --- 0.05579 0.05585 0.05591 0.05601 0.05607 Eigenvalues --- 0.05615 0.05640 0.05657 0.05738 0.05750 Eigenvalues --- 0.05825 0.05880 0.06041 0.07070 0.07478 Eigenvalues --- 0.07979 0.08134 0.08809 0.09302 0.11066 Eigenvalues --- 0.11663 0.12859 0.13601 0.14317 0.14672 Eigenvalues --- 0.14830 0.15151 0.15457 0.15534 0.15597 Eigenvalues --- 0.15753 0.15893 0.15908 0.15948 0.15955 Eigenvalues --- 0.15967 0.15980 0.15988 0.15991 0.15993 Eigenvalues --- 0.15995 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16006 0.16008 0.16010 0.16011 Eigenvalues --- 0.16015 0.16016 0.16024 0.16028 0.16029 Eigenvalues --- 0.16041 0.16048 0.16054 0.16067 0.16077 Eigenvalues --- 0.16091 0.16109 0.16130 0.16168 0.16179 Eigenvalues --- 0.16207 0.16239 0.16250 0.16361 0.16493 Eigenvalues --- 0.16547 0.16975 0.17261 0.17397 0.17634 Eigenvalues --- 0.17881 0.18130 0.18258 0.18320 0.18680 Eigenvalues --- 0.18871 0.19042 0.19173 0.19595 0.20383 Eigenvalues --- 0.20697 0.21743 0.22086 0.22135 0.22168 Eigenvalues --- 0.22296 0.23049 0.23508 0.23590 0.23770 Eigenvalues --- 0.24067 0.24574 0.24697 0.24846 0.25020 Eigenvalues --- 0.25115 0.25404 0.26087 0.26770 0.27094 Eigenvalues --- 0.28055 0.28132 0.28232 0.28257 0.28290 Eigenvalues --- 0.28300 0.28364 0.28395 0.28414 0.28448 Eigenvalues --- 0.28474 0.28537 0.28631 0.28657 0.28734 Eigenvalues --- 0.28862 0.29344 0.29513 0.29711 0.29998 Eigenvalues --- 0.30403 0.30652 0.31355 0.31588 0.31764 Eigenvalues --- 0.33227 0.33423 0.33488 0.33592 0.33766 Eigenvalues --- 0.33776 0.33786 0.33787 0.33793 0.33795 Eigenvalues --- 0.33804 0.33809 0.33813 0.33819 0.33827 Eigenvalues --- 0.33840 0.33844 0.33857 0.33860 0.33864 Eigenvalues --- 0.33879 0.33882 0.33890 0.33892 0.33896 Eigenvalues --- 0.33898 0.33911 0.33914 0.33916 0.33925 Eigenvalues --- 0.33934 0.33941 0.33953 0.33959 0.33968 Eigenvalues --- 0.34004 0.34027 0.34041 0.34068 0.34088 Eigenvalues --- 0.34094 0.34124 0.34146 0.34184 0.34200 Eigenvalues --- 0.34226 0.34289 0.34359 0.34391 0.34452 Eigenvalues --- 0.34492 0.34583 0.34734 0.34844 0.34907 Eigenvalues --- 0.34916 0.34919 0.34920 0.34940 0.34952 Eigenvalues --- 0.34979 0.35008 0.35048 0.35066 0.35201 Eigenvalues --- 0.35213 0.35391 0.35609 0.36137 0.36884 Eigenvalues --- 0.37658 0.38374 0.39016 0.39707 0.40366 Eigenvalues --- 0.42090 0.42526 0.42919 0.43380 0.43701 Eigenvalues --- 0.44851 0.45195 0.45222 0.45418 0.45484 Eigenvalues --- 0.45598 0.45703 0.45863 0.46550 0.46628 Eigenvalues --- 0.46703 0.47034 0.47955 0.52965 0.58012 Eigenvalues --- 0.63291 0.74583 0.80319 0.94288 1.17686 Eigenvalues --- 2.11572 Eigenvalue 1 is 2.57D-05 Eigenvector: D127 D126 D124 D128 D123 1 0.25656 0.24393 0.24048 0.23752 0.22786 D125 D2 D1 D7 D8 1 0.22144 -0.20769 -0.16794 0.16423 0.16001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 RFO step: Lambda=-4.26772063D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -2.14D-06 SmlDif= 1.00D-05 RMS Error= 0.5296186099D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44886 0.55114 Iteration 1 RMS(Cart)= 0.56553328 RMS(Int)= 0.46758700 Iteration 2 RMS(Cart)= 0.62891741 RMS(Int)= 0.42944621 Iteration 3 RMS(Cart)= 0.70654931 RMS(Int)= 0.39375234 Iteration 4 RMS(Cart)= 0.78442877 RMS(Int)= 0.35961117 Iteration 5 RMS(Cart)= 0.81746059 RMS(Int)= 0.32561412 Iteration 6 RMS(Cart)= 0.71413852 RMS(Int)= 0.30041240 Iteration 7 RMS(Cart)= 0.45798812 RMS(Int)= 0.28461928 Iteration 8 RMS(Cart)= 0.32300136 RMS(Int)= 0.27667783 Iteration 9 RMS(Cart)= 0.29278213 RMS(Int)= 0.27197225 Iteration 10 RMS(Cart)= 0.29213594 RMS(Int)= 0.26881612 Iteration 11 RMS(Cart)= 0.28898097 RMS(Int)= 0.26676425 Iteration 12 RMS(Cart)= 0.26452217 RMS(Int)= 0.26504469 Iteration 13 RMS(Cart)= 0.26062516 RMS(Int)= 0.26410149 Iteration 14 RMS(Cart)= 0.24135112 RMS(Int)= 0.26370902 Iteration 15 RMS(Cart)= 0.01990597 RMS(Int)= 0.26368237 Iteration 16 RMS(Cart)= 0.00143194 RMS(Int)= 0.26368224 Iteration 17 RMS(Cart)= 0.00067513 RMS(Int)= 0.26367092 Iteration 18 RMS(Cart)= 0.00037403 RMS(Int)= 0.26365469 Iteration 19 RMS(Cart)= 0.00024048 RMS(Int)= 0.26363660 Iteration 20 RMS(Cart)= 0.00019291 RMS(Int)= 0.26361781 Iteration 21 RMS(Cart)= 0.00018272 RMS(Int)= 0.26359873 Iteration 22 RMS(Cart)= 0.00018382 RMS(Int)= 0.26357948 Iteration 23 RMS(Cart)= 0.00018702 RMS(Int)= 0.26356011 Iteration 24 RMS(Cart)= 0.00019003 RMS(Int)= 0.26354062 Iteration 25 RMS(Cart)= 0.00019250 RMS(Int)= 0.26352100 Iteration 26 RMS(Cart)= 0.00019454 RMS(Int)= 0.26350126 Iteration 27 RMS(Cart)= 0.00019629 RMS(Int)= 0.26348139 Iteration 28 RMS(Cart)= 0.00019788 RMS(Int)= 0.26346140 Iteration 29 RMS(Cart)= 0.00019936 RMS(Int)= 0.26344127 Iteration 30 RMS(Cart)= 0.00020078 RMS(Int)= 0.26342101 Iteration 31 RMS(Cart)= 0.00020218 RMS(Int)= 0.26340062 Iteration 32 RMS(Cart)= 0.00020355 RMS(Int)= 0.26338010 Iteration 33 RMS(Cart)= 0.00020492 RMS(Int)= 0.26335945 Iteration 34 RMS(Cart)= 0.00020628 RMS(Int)= 0.26333867 Iteration 35 RMS(Cart)= 0.00020763 RMS(Int)= 0.26331776 Iteration 36 RMS(Cart)= 0.00020899 RMS(Int)= 0.26329672 Iteration 37 RMS(Cart)= 0.00021034 RMS(Int)= 0.26327554 Iteration 38 RMS(Cart)= 0.00021169 RMS(Int)= 0.26325424 Iteration 39 RMS(Cart)= 0.00021304 RMS(Int)= 0.26323280 Iteration 40 RMS(Cart)= 0.00021439 RMS(Int)= 0.26321124 Iteration 41 RMS(Cart)= 0.00021574 RMS(Int)= 0.26318955 Iteration 42 RMS(Cart)= 0.00021708 RMS(Int)= 0.26316772 Iteration 43 RMS(Cart)= 0.00021843 RMS(Int)= 0.26314577 Iteration 44 RMS(Cart)= 0.00021977 RMS(Int)= 0.26312369 Iteration 45 RMS(Cart)= 0.00022111 RMS(Int)= 0.26310147 Iteration 46 RMS(Cart)= 0.00022245 RMS(Int)= 0.26307913 Iteration 47 RMS(Cart)= 0.00022379 RMS(Int)= 0.26305667 Iteration 48 RMS(Cart)= 0.00022512 RMS(Int)= 0.26303407 Iteration 49 RMS(Cart)= 0.00022645 RMS(Int)= 0.26301135 Iteration 50 RMS(Cart)= 0.00022778 RMS(Int)= 0.26298850 Iteration 51 RMS(Cart)= 0.00022911 RMS(Int)= 0.26296552 Iteration 52 RMS(Cart)= 0.00023043 RMS(Int)= 0.26294242 Iteration 53 RMS(Cart)= 0.00023175 RMS(Int)= 0.26291919 Iteration 54 RMS(Cart)= 0.00023306 RMS(Int)= 0.26289584 Iteration 55 RMS(Cart)= 0.00023437 RMS(Int)= 0.26287236 Iteration 56 RMS(Cart)= 0.00023568 RMS(Int)= 0.26284875 Iteration 57 RMS(Cart)= 0.00023698 RMS(Int)= 0.26282503 Iteration 58 RMS(Cart)= 0.00023828 RMS(Int)= 0.26280118 Iteration 59 RMS(Cart)= 0.00023957 RMS(Int)= 0.26277721 Iteration 60 RMS(Cart)= 0.00024086 RMS(Int)= 0.26275312 Iteration 61 RMS(Cart)= 0.00024214 RMS(Int)= 0.26272890 Iteration 62 RMS(Cart)= 0.00024342 RMS(Int)= 0.26270457 Iteration 63 RMS(Cart)= 0.00024469 RMS(Int)= 0.26268011 Iteration 64 RMS(Cart)= 0.00024595 RMS(Int)= 0.26265554 Iteration 65 RMS(Cart)= 0.00024721 RMS(Int)= 0.26263085 Iteration 66 RMS(Cart)= 0.00024846 RMS(Int)= 0.26260604 Iteration 67 RMS(Cart)= 0.00024971 RMS(Int)= 0.26258111 Iteration 68 RMS(Cart)= 0.00025095 RMS(Int)= 0.26255607 Iteration 69 RMS(Cart)= 0.00025218 RMS(Int)= 0.26253092 Iteration 70 RMS(Cart)= 0.00025340 RMS(Int)= 0.26250565 Iteration 71 RMS(Cart)= 0.00025462 RMS(Int)= 0.26248026 Iteration 72 RMS(Cart)= 0.00025582 RMS(Int)= 0.26245477 Iteration 73 RMS(Cart)= 0.00025702 RMS(Int)= 0.26242916 Iteration 74 RMS(Cart)= 0.00025822 RMS(Int)= 0.26240344 Iteration 75 RMS(Cart)= 0.00025940 RMS(Int)= 0.26237762 Iteration 76 RMS(Cart)= 0.00026057 RMS(Int)= 0.26235168 Iteration 77 RMS(Cart)= 0.00026174 RMS(Int)= 0.26232564 Iteration 78 RMS(Cart)= 0.00026289 RMS(Int)= 0.26229949 Iteration 79 RMS(Cart)= 0.00026404 RMS(Int)= 0.26227323 Iteration 80 RMS(Cart)= 0.00026517 RMS(Int)= 0.26224688 Iteration 81 RMS(Cart)= 0.00026630 RMS(Int)= 0.26222041 Iteration 82 RMS(Cart)= 0.00026741 RMS(Int)= 0.26219385 Iteration 83 RMS(Cart)= 0.00026852 RMS(Int)= 0.26216719 Iteration 84 RMS(Cart)= 0.00026961 RMS(Int)= 0.26214042 Iteration 85 RMS(Cart)= 0.00027069 RMS(Int)= 0.26211356 Iteration 86 RMS(Cart)= 0.00027176 RMS(Int)= 0.26208660 Iteration 87 RMS(Cart)= 0.00027282 RMS(Int)= 0.26205955 Iteration 88 RMS(Cart)= 0.00027387 RMS(Int)= 0.26203240 Iteration 89 RMS(Cart)= 0.00027491 RMS(Int)= 0.26200515 Iteration 90 RMS(Cart)= 0.00027593 RMS(Int)= 0.26197782 Iteration 91 RMS(Cart)= 0.00027694 RMS(Int)= 0.26195040 Iteration 92 RMS(Cart)= 0.00027794 RMS(Int)= 0.26192288 Iteration 93 RMS(Cart)= 0.00027893 RMS(Int)= 0.26189528 Iteration 94 RMS(Cart)= 0.00027990 RMS(Int)= 0.26186759 Iteration 95 RMS(Cart)= 0.00028086 RMS(Int)= 0.26183982 Iteration 96 RMS(Cart)= 0.00028180 RMS(Int)= 0.26181196 Iteration 97 RMS(Cart)= 0.00028273 RMS(Int)= 0.26178402 Iteration 98 RMS(Cart)= 0.00028365 RMS(Int)= 0.26175600 Iteration 99 RMS(Cart)= 0.00028455 RMS(Int)= 0.26172790 Iteration100 RMS(Cart)= 0.00028544 RMS(Int)= 0.26169973 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.53D+01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.56816003 RMS(Int)= 0.41868519 Iteration 2 RMS(Cart)= 0.63232432 RMS(Int)= 0.37336613 Iteration 3 RMS(Cart)= 0.70321743 RMS(Int)= 0.32910845 Iteration 4 RMS(Cart)= 0.77419626 RMS(Int)= 0.28387581 Iteration 5 RMS(Cart)= 0.80741776 RMS(Int)= 0.24116285 Iteration 6 RMS(Cart)= 0.60582849 RMS(Int)= 0.20487881 Iteration 7 RMS(Cart)= 0.38642984 RMS(Int)= 0.17573863 Iteration 8 RMS(Cart)= 0.32076833 RMS(Int)= 0.15013783 Iteration 9 RMS(Cart)= 0.30663084 RMS(Int)= 0.12718947 Iteration 10 RMS(Cart)= 0.30362622 RMS(Int)= 0.10531862 Iteration 11 RMS(Cart)= 0.28033805 RMS(Int)= 0.08365630 Iteration 12 RMS(Cart)= 0.27276092 RMS(Int)= 0.06339375 Iteration 13 RMS(Cart)= 0.20226188 RMS(Int)= 0.04495528 Iteration 14 RMS(Cart)= 0.07899526 RMS(Int)= 0.02924952 Iteration 15 RMS(Cart)= 0.07065469 RMS(Int)= 0.02143282 Iteration 16 RMS(Cart)= 0.01436390 RMS(Int)= 0.02084928 Iteration 17 RMS(Cart)= 0.00043636 RMS(Int)= 0.02084878 Iteration 18 RMS(Cart)= 0.00009610 RMS(Int)= 0.02084880 Iteration 19 RMS(Cart)= 0.00003568 RMS(Int)= 0.02084882 Iteration 20 RMS(Cart)= 0.00001356 RMS(Int)= 0.02084882 Iteration 21 RMS(Cart)= 0.00000514 RMS(Int)= 0.02084882 Iteration 22 RMS(Cart)= 0.00000195 RMS(Int)= 0.02084882 Iteration 23 RMS(Cart)= 0.00000074 RMS(Int)= 0.02084882 ITry= 2 IFail=0 DXMaxC= 1.50D+01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57136487 RMS(Int)= 0.36678823 Iteration 2 RMS(Cart)= 0.62767581 RMS(Int)= 0.32296967 Iteration 3 RMS(Cart)= 0.69941081 RMS(Int)= 0.27988330 Iteration 4 RMS(Cart)= 0.77337643 RMS(Int)= 0.23627683 Iteration 5 RMS(Cart)= 0.75742166 RMS(Int)= 0.19680915 Iteration 6 RMS(Cart)= 0.46724253 RMS(Int)= 0.16424024 Iteration 7 RMS(Cart)= 0.32901197 RMS(Int)= 0.13730475 Iteration 8 RMS(Cart)= 0.31000761 RMS(Int)= 0.11347042 Iteration 9 RMS(Cart)= 0.29879604 RMS(Int)= 0.09111686 Iteration 10 RMS(Cart)= 0.27102915 RMS(Int)= 0.06985939 Iteration 11 RMS(Cart)= 0.26594866 RMS(Int)= 0.04988655 Iteration 12 RMS(Cart)= 0.11981839 RMS(Int)= 0.03196891 Iteration 13 RMS(Cart)= 0.07792984 RMS(Int)= 0.01879183 Iteration 14 RMS(Cart)= 0.03519882 RMS(Int)= 0.01635392 Iteration 15 RMS(Cart)= 0.00167766 RMS(Int)= 0.01632737 Iteration 16 RMS(Cart)= 0.00001079 RMS(Int)= 0.01632737 Iteration 17 RMS(Cart)= 0.00000041 RMS(Int)= 0.01632737 ITry= 3 IFail=0 DXMaxC= 1.44D+01 DCOld= 1.50D+01 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57310809 RMS(Int)= 0.31536905 Iteration 2 RMS(Cart)= 0.62105489 RMS(Int)= 0.27328412 Iteration 3 RMS(Cart)= 0.69445557 RMS(Int)= 0.23135584 Iteration 4 RMS(Cart)= 0.76467787 RMS(Int)= 0.18964972 Iteration 5 RMS(Cart)= 0.61698019 RMS(Int)= 0.15384086 Iteration 6 RMS(Cart)= 0.35490176 RMS(Int)= 0.12484584 Iteration 7 RMS(Cart)= 0.31508933 RMS(Int)= 0.09993984 Iteration 8 RMS(Cart)= 0.28855834 RMS(Int)= 0.07726696 Iteration 9 RMS(Cart)= 0.26108424 RMS(Int)= 0.05624419 Iteration 10 RMS(Cart)= 0.25005714 RMS(Int)= 0.03670318 Iteration 11 RMS(Cart)= 0.07910090 RMS(Int)= 0.02003573 Iteration 12 RMS(Cart)= 0.06352562 RMS(Int)= 0.01276052 Iteration 13 RMS(Cart)= 0.00513640 RMS(Int)= 0.01239863 Iteration 14 RMS(Cart)= 0.00001767 RMS(Int)= 0.01239863 Iteration 15 RMS(Cart)= 0.00000037 RMS(Int)= 0.01239863 ITry= 4 IFail=0 DXMaxC= 1.36D+01 DCOld= 1.44D+01 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.57149642 RMS(Int)= 0.26447062 Iteration 2 RMS(Cart)= 0.61401076 RMS(Int)= 0.22388441 Iteration 3 RMS(Cart)= 0.69784035 RMS(Int)= 0.18295754 Iteration 4 RMS(Cart)= 0.72371984 RMS(Int)= 0.14430052 Iteration 5 RMS(Cart)= 0.41424764 RMS(Int)= 0.11226897 Iteration 6 RMS(Cart)= 0.31850145 RMS(Int)= 0.08615168 Iteration 7 RMS(Cart)= 0.27677647 RMS(Int)= 0.06333864 Iteration 8 RMS(Cart)= 0.25308860 RMS(Int)= 0.04249772 Iteration 9 RMS(Cart)= 0.15618216 RMS(Int)= 0.02347217 Iteration 10 RMS(Cart)= 0.07701323 RMS(Int)= 0.01042696 Iteration 11 RMS(Cart)= 0.01348321 RMS(Int)= 0.00904321 Iteration 12 RMS(Cart)= 0.00028423 RMS(Int)= 0.00904251 Iteration 13 RMS(Cart)= 0.00000109 RMS(Int)= 0.00904251 Iteration 14 RMS(Cart)= 0.00000002 RMS(Int)= 0.00904251 ITry= 5 IFail=0 DXMaxC= 1.23D+01 DCOld= 1.36D+01 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.56431754 RMS(Int)= 0.21434339 Iteration 2 RMS(Cart)= 0.60504531 RMS(Int)= 0.17535186 Iteration 3 RMS(Cart)= 0.68450935 RMS(Int)= 0.13619185 Iteration 4 RMS(Cart)= 0.55133114 RMS(Int)= 0.10104547 Iteration 5 RMS(Cart)= 0.32955959 RMS(Int)= 0.07308361 Iteration 6 RMS(Cart)= 0.27059859 RMS(Int)= 0.05002831 Iteration 7 RMS(Cart)= 0.24830849 RMS(Int)= 0.02949132 Iteration 8 RMS(Cart)= 0.08472890 RMS(Int)= 0.01193732 Iteration 9 RMS(Cart)= 0.03969612 RMS(Int)= 0.00634438 Iteration 10 RMS(Cart)= 0.00198908 RMS(Int)= 0.00623878 Iteration 11 RMS(Cart)= 0.00000377 RMS(Int)= 0.00623878 Iteration 12 RMS(Cart)= 0.00000004 RMS(Int)= 0.00623878 ITry= 6 IFail=0 DXMaxC= 1.06D+01 DCOld= 1.23D+01 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.55492777 RMS(Int)= 0.16405144 Iteration 2 RMS(Cart)= 0.59577791 RMS(Int)= 0.12647552 Iteration 3 RMS(Cart)= 0.63644216 RMS(Int)= 0.09131286 Iteration 4 RMS(Cart)= 0.35830844 RMS(Int)= 0.05960840 Iteration 5 RMS(Cart)= 0.26698504 RMS(Int)= 0.03606974 Iteration 6 RMS(Cart)= 0.19083351 RMS(Int)= 0.01605929 Iteration 7 RMS(Cart)= 0.06229058 RMS(Int)= 0.00488088 Iteration 8 RMS(Cart)= 0.00484886 RMS(Int)= 0.00396939 Iteration 9 RMS(Cart)= 0.00001261 RMS(Int)= 0.00396937 Iteration 10 RMS(Cart)= 0.00000008 RMS(Int)= 0.00396937 ITry= 7 IFail=0 DXMaxC= 8.73D+00 DCOld= 1.06D+01 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.53848246 RMS(Int)= 0.11428678 Iteration 2 RMS(Cart)= 0.55961546 RMS(Int)= 0.08182852 Iteration 3 RMS(Cart)= 0.44156051 RMS(Int)= 0.04811144 Iteration 4 RMS(Cart)= 0.27189684 RMS(Int)= 0.02322394 Iteration 5 RMS(Cart)= 0.10408189 RMS(Int)= 0.00498138 Iteration 6 RMS(Cart)= 0.01443359 RMS(Int)= 0.00222385 Iteration 7 RMS(Cart)= 0.00027764 RMS(Int)= 0.00221967 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.00221967 ITry= 8 IFail=0 DXMaxC= 7.17D+00 DCOld= 8.73D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.49281764 RMS(Int)= 0.06774402 Iteration 2 RMS(Cart)= 0.47961532 RMS(Int)= 0.03698748 Iteration 3 RMS(Cart)= 0.24501254 RMS(Int)= 0.00935045 Iteration 4 RMS(Cart)= 0.03725476 RMS(Int)= 0.00127670 Iteration 5 RMS(Cart)= 0.00137791 RMS(Int)= 0.00097901 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00097901 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097901 ITry= 9 IFail=0 DXMaxC= 4.90D+00 DCOld= 7.17D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.40379975 RMS(Int)= 0.02345936 Iteration 2 RMS(Cart)= 0.16367508 RMS(Int)= 0.00342945 Iteration 3 RMS(Cart)= 0.00847299 RMS(Int)= 0.00024224 Iteration 4 RMS(Cart)= 0.00005149 RMS(Int)= 0.00024076 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024076 ITry=10 IFail=0 DXMaxC= 2.50D+00 DCOld= 4.90D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74182 0.00061 -0.00149 -0.49042 -0.05053 4.69129 R2 3.78149 0.00006 -0.00086 0.10064 0.00920 3.79069 R3 3.79353 0.00170 0.00336 -0.17841 -0.01448 3.77904 R4 4.72486 -0.00083 0.00099 -0.34850 -0.03385 4.69100 R5 3.79398 0.00077 0.00202 0.13564 0.01558 3.80956 R6 3.81303 -0.00024 -0.00253 -0.06743 -0.00927 3.80376 R7 2.67945 0.00025 -0.00005 -0.01387 -0.00143 2.67802 R8 2.68228 0.00018 0.00075 0.06420 0.00720 2.68948 R9 2.65059 -0.00010 -0.00018 0.02708 0.00252 2.65311 R10 2.88312 0.00015 0.00102 0.01187 0.00221 2.88533 R11 2.05659 0.00006 0.00002 -0.00252 -0.00023 2.05635 R12 2.63194 -0.00003 0.00019 -0.06166 -0.00600 2.62594 R13 2.05773 0.00000 0.00000 0.00178 0.00018 2.05791 R14 2.63036 -0.00001 -0.00008 0.03198 0.00311 2.63347 R15 2.05716 -0.00001 0.00004 -0.03731 -0.00369 2.05347 R16 2.64952 0.00009 0.00029 0.02631 0.00293 2.65245 R17 2.88978 0.00020 0.00056 0.11738 0.01230 2.90208 R18 2.07116 -0.00012 0.00038 -0.02130 -0.00175 2.06941 R19 2.91449 -0.00019 -0.00007 0.07249 0.00718 2.92167 R20 2.91334 0.00002 0.00053 -0.07605 -0.00708 2.90626 R21 2.07517 0.00003 -0.00006 -0.02358 -0.00241 2.07275 R22 2.07528 0.00010 0.00012 0.00665 0.00079 2.07607 R23 2.07390 -0.00002 0.00000 -0.00107 -0.00011 2.07379 R24 2.07269 0.00000 -0.00044 0.03876 0.00343 2.07612 R25 2.07577 0.00005 0.00013 0.00246 0.00038 2.07615 R26 2.07641 0.00004 0.00009 0.00890 0.00098 2.07739 R27 2.06867 -0.00036 -0.00006 0.02332 0.00227 2.07094 R28 2.90912 -0.00027 0.00009 0.08801 0.00889 2.91801 R29 2.91675 -0.00024 -0.00065 -0.04495 -0.00515 2.91160 R30 2.07592 0.00006 0.00041 -0.00271 0.00014 2.07606 R31 2.07569 -0.00005 -0.00011 0.01444 0.00134 2.07703 R32 2.06784 0.00040 0.00030 -0.03597 -0.00329 2.06454 R33 2.07429 -0.00006 -0.00009 -0.00455 -0.00055 2.07375 R34 2.07623 0.00007 0.00017 0.00342 0.00051 2.07675 R35 2.07466 0.00007 -0.00013 -0.01307 -0.00144 2.07322 R36 2.68275 0.00020 0.00110 0.05169 0.00601 2.68876 R37 2.67568 0.00167 0.00042 -0.15224 -0.01534 2.66034 R38 2.64881 0.00026 0.00036 0.03000 0.00366 2.65247 R39 2.88391 -0.00057 -0.00083 0.04837 0.00401 2.88791 R40 2.05741 -0.00006 -0.00003 -0.02299 -0.00233 2.05508 R41 2.63382 -0.00029 -0.00013 -0.02457 -0.00205 2.63177 R42 2.05788 -0.00003 -0.00004 0.00402 0.00036 2.05824 R43 2.63026 -0.00048 -0.00092 -0.02225 -0.00290 2.62737 R44 2.05632 0.00033 0.00060 -0.03267 -0.00266 2.05366 R45 2.65012 -0.00033 0.00008 0.01186 0.00098 2.65110 R46 2.89163 -0.00161 -0.00190 -0.03526 -0.00543 2.88620 R47 2.06000 -0.00027 -0.00100 -0.05910 -0.00691 2.05309 R48 2.91190 0.00029 -0.00012 0.09208 0.00909 2.92098 R49 2.91293 -0.00019 -0.00094 -0.01632 -0.00257 2.91036 R50 2.07681 -0.00004 0.00008 -0.02811 -0.00273 2.07408 R51 2.07570 -0.00006 -0.00005 -0.03006 -0.00306 2.07264 R52 2.06890 -0.00029 -0.00042 0.06494 0.00607 2.07498 R53 2.07410 -0.00014 -0.00047 -0.00410 -0.00088 2.07321 R54 2.07646 -0.00004 -0.00013 0.01027 0.00090 2.07736 R55 2.07476 0.00010 0.00024 0.02231 0.00247 2.07722 R56 2.07503 -0.00046 -0.00129 0.00213 -0.00108 2.07396 R57 2.91215 -0.00005 0.00051 0.00066 0.00058 2.91273 R58 2.91574 -0.00063 -0.00082 -0.01808 -0.00263 2.91310 R59 2.07504 -0.00002 0.00076 -0.02167 -0.00140 2.07364 R60 2.07571 0.00010 0.00044 0.02820 0.00326 2.07897 R61 2.07267 0.00007 0.00008 0.03207 0.00329 2.07596 R62 2.07327 0.00007 0.00062 0.06376 0.00700 2.08027 R63 2.07611 -0.00011 -0.00020 -0.02048 -0.00225 2.07386 R64 2.07529 0.00016 -0.00014 -0.01021 -0.00116 2.07413 R65 2.67847 0.00039 -0.00073 -0.03697 -0.00444 2.67403 R66 2.68616 -0.00010 -0.00005 -0.03553 -0.00361 2.68254 R67 2.65088 0.00038 0.00011 -0.00128 -0.00001 2.65087 R68 2.88571 0.00021 -0.00120 0.02793 0.00160 2.88731 R69 2.05634 -0.00016 0.00013 -0.00445 -0.00031 2.05603 R70 2.63021 0.00007 -0.00008 0.02183 0.00212 2.63233 R71 2.05781 0.00002 0.00003 -0.00509 -0.00048 2.05733 R72 2.63106 -0.00033 -0.00001 0.01835 0.00183 2.63289 R73 2.05760 -0.00004 -0.00012 0.00251 0.00013 2.05773 R74 2.64957 0.00010 0.00023 0.00348 0.00057 2.65014 R75 2.89053 0.00016 -0.00018 -0.00268 -0.00045 2.89008 R76 2.07153 -0.00003 -0.00013 0.02155 0.00203 2.07356 R77 2.91424 0.00022 0.00016 0.09530 0.00969 2.92394 R78 2.90941 0.00036 -0.00062 0.00285 -0.00033 2.90908 R79 2.07530 -0.00008 0.00034 0.00185 0.00052 2.07583 R80 2.07158 -0.00004 0.00001 -0.00443 -0.00043 2.07115 R81 2.07161 -0.00002 -0.00003 -0.01370 -0.00140 2.07020 R82 2.07278 -0.00015 -0.00021 -0.01800 -0.00201 2.07076 R83 2.07413 -0.00026 -0.00006 -0.00454 -0.00051 2.07362 R84 2.07654 0.00003 -0.00007 -0.00576 -0.00065 2.07590 R85 2.06684 0.00022 -0.00016 -0.01004 -0.00117 2.06567 R86 2.90861 0.00027 0.00019 0.02637 0.00283 2.91144 R87 2.91771 0.00006 -0.00005 0.00782 0.00073 2.91845 R88 2.67583 -0.00002 -0.00104 -0.00331 -0.00136 2.67447 R89 2.68505 -0.00148 -0.00183 -0.01294 -0.00310 2.68195 R90 2.65339 0.00030 0.00031 0.04734 0.00504 2.65842 R91 2.88239 0.00002 -0.00040 0.02782 0.00238 2.88478 R92 2.05755 -0.00001 0.00003 -0.00264 -0.00024 2.05731 R93 2.62750 0.00000 0.00010 -0.02631 -0.00255 2.62496 R94 2.05808 -0.00003 -0.00007 0.00113 0.00004 2.05812 R95 2.63512 -0.00008 0.00006 0.01348 0.00140 2.63652 R96 2.05446 -0.00011 0.00002 -0.00308 -0.00029 2.05417 R97 2.64724 0.00014 0.00011 -0.02828 -0.00272 2.64452 R98 2.88693 -0.00038 -0.00050 -0.03823 -0.00432 2.88260 R99 2.06138 -0.00064 -0.00082 0.00055 -0.00077 2.06061 R100 2.91022 0.00000 -0.00026 -0.00916 -0.00118 2.90904 R101 2.91533 0.00005 -0.00016 0.01875 0.00171 2.91704 R102 2.07631 -0.00012 -0.00025 0.01787 0.00154 2.07785 R103 2.07585 -0.00010 -0.00006 -0.01658 -0.00171 2.07414 R104 2.06856 0.00042 0.00072 0.01021 0.00174 2.07030 R105 2.07681 0.00006 0.00020 0.00510 0.00071 2.07752 R106 2.07645 0.00003 0.00008 0.00393 0.00048 2.07693 R107 2.07504 0.00030 0.00018 0.02157 0.00234 2.07738 R108 2.07886 -0.00006 -0.00018 0.03410 0.00323 2.08208 R109 2.91999 -0.00035 -0.00004 0.00307 0.00026 2.92025 R110 2.90607 0.00027 -0.00005 0.02207 0.00215 2.90822 R111 2.07691 0.00001 -0.00007 0.01805 0.00174 2.07864 R112 2.07693 -0.00003 -0.00010 -0.01156 -0.00125 2.07568 R113 2.07479 0.00030 0.00060 0.01266 0.00187 2.07666 R114 2.07471 0.00000 -0.00023 0.01126 0.00090 2.07561 R115 2.07445 -0.00001 -0.00002 -0.01324 -0.00134 2.07311 R116 2.07571 -0.00003 0.00014 0.00036 0.00017 2.07588 R117 2.07590 -0.00007 -0.00018 0.00335 0.00015 2.07605 R118 2.06858 -0.00012 0.00023 -0.00883 -0.00065 2.06793 R119 2.07631 0.00000 -0.00015 0.00877 0.00072 2.07703 R120 2.07486 -0.00011 -0.00006 0.00143 0.00008 2.07494 R121 2.07649 0.00004 0.00007 -0.00023 0.00005 2.07654 R122 2.07497 -0.00003 0.00003 0.00035 0.00007 2.07504 A1 2.01063 -0.00160 0.00422 -0.44924 -0.04087 1.96976 A2 1.61495 0.00122 0.00628 0.05619 0.01075 1.62571 A3 1.75391 -0.00072 -0.00226 -0.44972 -0.04757 1.70634 A4 2.00938 0.00043 0.00658 -0.70171 -0.06376 1.94562 A5 1.62665 0.00119 0.00769 -0.51568 -0.04448 1.58216 A6 1.72273 -0.00053 -0.00132 0.08387 0.00580 1.72853 A7 1.70711 0.00457 -0.00499 1.18138 0.11315 1.82027 A8 2.14859 0.00050 0.00036 -0.04333 -0.00418 2.14441 A9 2.04046 -0.00042 -0.00064 0.05310 0.00447 2.04493 A10 2.09380 -0.00008 0.00032 -0.00176 0.00003 2.09382 A11 2.07201 -0.00003 -0.00022 0.05081 0.00478 2.07680 A12 2.15955 0.00065 -0.00127 -0.02861 -0.00421 2.15534 A13 2.05162 -0.00063 0.00148 -0.02205 -0.00081 2.05081 A14 2.07603 -0.00016 0.00034 0.03381 0.00373 2.07976 A15 2.12015 0.00009 -0.00013 -0.04188 -0.00436 2.11580 A16 2.08696 0.00007 -0.00022 0.00873 0.00066 2.08762 A17 2.09962 0.00002 -0.00045 0.00604 0.00017 2.09979 A18 2.08222 0.00000 0.00041 -0.00218 0.00014 2.08236 A19 2.10097 -0.00003 -0.00001 -0.00118 -0.00012 2.10085 A20 2.09071 -0.00004 0.00032 -0.12946 -0.01263 2.07808 A21 2.11832 0.00002 -0.00019 0.06965 0.00679 2.12511 A22 2.07414 0.00002 -0.00014 0.05983 0.00584 2.07998 A23 2.07422 -0.00003 -0.00051 -0.09013 -0.00952 2.06470 A24 2.16510 -0.00002 0.00087 -0.09687 -0.00889 2.15620 A25 2.04320 0.00005 -0.00048 0.18122 0.01755 2.06075 A26 1.89659 0.00012 -0.00044 -0.00306 -0.00070 1.89588 A27 1.96124 -0.00075 -0.00175 -0.18261 -0.02006 1.94118 A28 1.94492 0.00060 0.00356 0.11940 0.01556 1.96048 A29 1.84847 0.00018 -0.00018 0.08064 0.00787 1.85633 A30 1.87939 -0.00032 0.00077 -0.11431 -0.01067 1.86872 A31 1.92858 0.00017 -0.00203 0.09678 0.00770 1.93628 A32 1.94864 -0.00025 -0.00002 -0.08547 -0.00860 1.94004 A33 1.90934 0.00021 0.00028 0.10259 0.01055 1.91989 A34 1.93658 -0.00007 -0.00003 -0.05846 -0.00591 1.93067 A35 1.88251 0.00008 -0.00038 0.05954 0.00559 1.88811 A36 1.88899 0.00007 0.00010 -0.03057 -0.00304 1.88595 A37 1.89626 -0.00003 0.00003 0.01669 0.00171 1.89797 A38 1.94717 -0.00006 0.00242 -0.09538 -0.00715 1.94002 A39 1.92522 -0.00015 -0.00074 -0.09930 -0.01068 1.91454 A40 1.92320 0.00023 -0.00061 0.15362 0.01478 1.93798 A41 1.88621 0.00009 -0.00052 0.05263 0.00468 1.89089 A42 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-0.00013 -0.00503 -0.14126 -0.01917 1.01153 D290 -1.05931 -0.00013 -0.00528 -0.10993 -0.01628 -1.07559 D291 -1.09734 -0.00045 -0.00541 0.05895 0.00049 -1.09685 D292 3.08997 -0.00044 -0.00558 0.15538 0.00994 3.09991 D293 0.98885 -0.00053 -0.00580 0.12352 0.00658 0.99543 D294 -3.13617 0.00018 -0.00207 0.13219 0.01114 -3.12503 D295 1.05114 0.00019 -0.00225 0.22862 0.02059 1.07173 D296 -1.04998 0.00010 -0.00246 0.19676 0.01723 -1.03275 D297 1.12331 0.00018 -0.00375 0.00857 -0.00289 1.12042 D298 -0.97256 0.00018 -0.00393 0.10501 0.00656 -0.96600 D299 -3.07368 0.00010 -0.00414 0.07315 0.00320 -3.07048 D300 -0.90959 -0.00014 -0.00482 -0.52390 -0.05720 -0.96679 D301 -3.00608 -0.00012 -0.00528 -0.48179 -0.05344 -3.05951 D302 1.20163 0.00000 -0.00548 -0.45670 -0.05114 1.15049 D303 1.17251 -0.00003 -0.00535 -0.63370 -0.06873 1.10378 D304 -0.92398 0.00000 -0.00581 -0.59159 -0.06496 -0.98894 D305 -2.99946 0.00011 -0.00601 -0.56650 -0.06267 -3.06213 D306 -3.08167 0.00011 -0.00518 -0.50792 -0.05598 -3.13765 D307 1.10503 0.00014 -0.00564 -0.46582 -0.05222 1.05281 D308 -0.97045 0.00026 -0.00584 -0.44072 -0.04992 -1.02037 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 2.497443 0.001800 NO RMS Displacement 0.545171 0.001200 NO Predicted change in Energy=-1.955965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Oct 7 23:46:47 2017, MaxMem= 2147483648 cpu: 2722.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.26D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.912571 -0.261997 0.841655 2 33 0 -1.987517 0.124555 0.930667 3 32 0 -0.094776 -0.299419 -0.618509 4 6 0 3.283688 -1.628814 0.316602 5 6 0 2.946533 -2.856844 -0.305153 6 6 0 3.975693 -3.677004 -0.794319 7 1 0 3.718118 -4.592831 -1.322562 8 6 0 5.311942 -3.341647 -0.612858 9 1 0 6.098168 -3.984274 -1.006302 10 6 0 5.635195 -2.188100 0.099093 11 1 0 6.680744 -1.959206 0.286821 12 6 0 4.646409 -1.318828 0.585726 13 6 0 1.509854 -3.333921 -0.504214 14 1 0 0.836968 -2.643860 0.015639 15 6 0 1.287887 -4.723665 0.135874 16 1 0 1.883963 -5.492566 -0.370652 17 1 0 0.228967 -5.006737 0.061721 18 1 0 1.576540 -4.712085 1.194569 19 6 0 1.095651 -3.338436 -1.985307 20 1 0 1.233962 -2.347327 -2.438710 21 1 0 0.035591 -3.613585 -2.072481 22 1 0 1.691718 -4.061889 -2.559582 23 6 0 5.091674 -0.126518 1.445119 24 1 0 4.210002 0.422243 1.795125 25 6 0 5.984575 0.877929 0.684726 26 1 0 6.864017 0.381030 0.252757 27 1 0 6.350146 1.648426 1.378087 28 1 0 5.431351 1.378093 -0.113619 29 6 0 5.821384 -0.618440 2.709815 30 1 0 5.196176 -1.314386 3.283415 31 1 0 6.081461 0.233808 3.353058 32 1 0 6.749193 -1.136842 2.437683 33 6 0 2.712591 1.303334 -0.111678 34 6 0 2.885432 1.333481 -1.523648 35 6 0 3.313454 2.536621 -2.106250 36 1 0 3.479754 2.571475 -3.180396 37 6 0 3.529769 3.682321 -1.344596 38 1 0 3.834061 4.610048 -1.827325 39 6 0 3.403197 3.620132 0.038576 40 1 0 3.598910 4.503562 0.640463 41 6 0 3.050682 2.420695 0.675140 42 6 0 2.741989 0.135963 -2.462169 43 1 0 2.275710 -0.682120 -1.920234 44 6 0 4.134122 -0.367655 -2.906664 45 1 0 4.646015 0.396417 -3.505649 46 1 0 4.023614 -1.266885 -3.524835 47 1 0 4.762226 -0.620180 -2.042149 48 6 0 1.846864 0.438167 -3.678444 49 1 0 0.821918 0.668943 -3.362449 50 1 0 1.822728 -0.441338 -4.337480 51 1 0 2.226379 1.288013 -4.263262 52 6 0 3.068671 2.369028 2.201472 53 1 0 3.190116 1.324335 2.515080 54 6 0 1.705090 2.850572 2.734874 55 1 0 1.488401 3.851646 2.341157 56 1 0 1.690064 2.884544 3.834391 57 1 0 0.914198 2.168308 2.394553 58 6 0 4.254020 3.135623 2.820866 59 1 0 5.198168 2.784273 2.377056 60 1 0 4.275672 2.956278 3.903336 61 1 0 4.193244 4.221115 2.670204 62 6 0 -3.074379 1.719621 0.348877 63 6 0 -2.489329 2.861977 -0.246994 64 6 0 -3.326633 3.852673 -0.781063 65 1 0 -2.875745 4.712063 -1.272903 66 6 0 -4.712677 3.760085 -0.677739 67 1 0 -5.349453 4.529326 -1.111373 68 6 0 -5.274288 2.691242 0.017500 69 1 0 -6.353394 2.641852 0.154644 70 6 0 -4.477427 1.672397 0.559411 71 6 0 -0.979416 3.078075 -0.336070 72 1 0 -0.477899 2.298640 0.251283 73 6 0 -0.543491 4.439051 0.257053 74 1 0 -0.939201 5.264053 -0.350766 75 1 0 0.550648 4.502936 0.258500 76 1 0 -0.901062 4.572159 1.283968 77 6 0 -0.457560 2.973242 -1.780539 78 1 0 -0.634844 1.975434 -2.197347 79 1 0 0.621614 3.170211 -1.806598 80 1 0 -0.966982 3.709157 -2.417452 81 6 0 -5.185909 0.612016 1.403573 82 1 0 -4.435240 -0.071078 1.809474 83 6 0 -3.064367 -1.330105 0.049775 84 6 0 -3.443093 -1.277799 -1.312877 85 6 0 -4.199973 -2.340150 -1.839718 86 1 0 -4.505700 -2.300407 -2.883837 87 6 0 -4.559362 -3.430056 -1.057127 88 1 0 -5.153743 -4.237385 -1.482675 89 6 0 -4.152471 -3.490138 0.276054 90 1 0 -4.418187 -4.356117 0.876962 91 6 0 -3.406043 -2.453304 0.847195 92 6 0 -3.058943 -0.162436 -2.281781 93 1 0 -2.525921 0.617515 -1.737174 94 6 0 -4.291049 0.503978 -2.920178 95 1 0 -4.839381 -0.210470 -3.550977 96 1 0 -3.973800 1.342758 -3.553028 97 1 0 -4.968837 0.885621 -2.148693 98 6 0 -2.092192 -0.693959 -3.361447 99 1 0 -1.197440 -1.144511 -2.908627 100 1 0 -1.774678 0.125361 -4.021629 101 1 0 -2.581781 -1.460900 -3.978353 102 6 0 -2.909884 -2.578074 2.284251 103 1 0 -2.926571 -1.566160 2.719791 104 6 0 -1.444790 -3.069477 2.292803 105 1 0 -1.381075 -4.073842 1.848812 106 1 0 -1.070715 -3.119682 3.324325 107 1 0 -0.788550 -2.402720 1.716253 108 6 0 -3.775350 -3.478740 3.183239 109 1 0 -4.824841 -3.154894 3.193342 110 1 0 -3.391311 -3.439929 4.210133 111 1 0 -3.740391 -4.526185 2.854060 112 6 0 -6.180013 -0.235074 0.586348 113 1 0 -6.663703 -0.979171 1.233863 114 1 0 -5.671544 -0.761026 -0.227491 115 1 0 -6.965123 0.403370 0.157337 116 6 0 -5.885760 1.268248 2.613806 117 1 0 -5.170459 1.845303 3.214622 118 1 0 -6.336672 0.495961 3.252351 119 1 0 -6.682035 1.949516 2.285835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769841 0.0419218 0.0356945 Leave Link 202 at Sat Oct 7 23:46:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 11005.7842068485 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3410592262 Hartrees. Nuclear repulsion after empirical dispersion term = 11005.4431476224 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sat Oct 7 23:46:47 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.81D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.72D-07 NDBF= 7492 NBFD= 7492 NRank= 7418 NBFDU= 7418 S*AI*S= 14.8355310081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1547 1557 1558 1558 1559 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Oct 7 23:54:11 2017, MaxMem= 2147483648 cpu: 3546.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Oct 7 23:54:12 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 -0.005685 -0.016026 0.038888 Ang= -4.87 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0076 S= 1.0025 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.23603022314 Leave Link 401 at Sat Oct 7 23:54:54 2017, MaxMem= 2147483648 cpu: 339.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8420.47740616808 DIIS: error= 8.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8420.47740616808 IErMin= 1 ErrMin= 8.97D-03 ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D+00 BMatP= 1.86D+00 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 Gap= 0.466 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.18D-04 MaxDP=5.00D-02 OVMax= 1.03D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.16D-04 CP: 9.91D-01 E= -8421.20132589244 Delta-E= -0.723919724365 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.20132589244 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 1.86D+00 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.204D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.201D-01 0.980D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=7.74D-02 DE=-7.24D-01 OVMax= 1.35D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.58D-04 CP: 9.91D-01 9.34D-01 E= -8421.13576688658 Delta-E= 0.065559005863 Rises=F Damp=F DIIS: error= 3.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.20132589244 IErMin= 2 ErrMin= 1.13D-03 ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-01 BMatP= 3.51D-02 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.292D-03 0.734D+00 0.266D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: -0.429D-04 0.804D+00 0.196D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=4.57D-02 DE= 6.56D-02 OVMax= 9.42D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.72D-05 CP: 9.91D-01 9.65D-01 4.73D-01 E= -8421.20752309186 Delta-E= -0.071756205281 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20752309186 IErMin= 4 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 3.51D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: -0.126D-02 0.417D+00 0.227D-01 0.562D+00 Coeff-En: 0.000D+00 0.343D+00 0.000D+00 0.657D+00 Coeff: -0.125D-02 0.416D+00 0.226D-01 0.562D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=1.34D-02 DE=-7.18D-02 OVMax= 2.73D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.88D-05 CP: 9.91D-01 9.78D-01 3.13D-01 6.18D-01 E= -8421.21142669633 Delta-E= -0.003903604469 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21142669633 IErMin= 5 ErrMin= 6.05D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.892D-03 0.239D+00-0.163D-01 0.450D+00 0.327D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.324D-01 0.968D+00 Coeff: -0.886D-03 0.238D+00-0.162D-01 0.448D+00 0.331D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.37D-03 DE=-3.90D-03 OVMax= 3.37D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.33D-05 CP: 9.91D-01 9.80D-01 2.97D-01 7.72D-01 2.81D-01 E= -8421.21192116735 Delta-E= -0.000494471024 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21192116735 IErMin= 6 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.445D-03 0.107D+00-0.199D-01 0.255D+00 0.284D+00 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: -0.444D-03 0.107D+00-0.199D-01 0.255D+00 0.284D+00 0.375D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.11D-03 DE=-4.94D-04 OVMax= 1.32D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 4.91D-06 CP: 9.91D-01 9.80D-01 3.03D-01 7.17D-01 4.99D-01 CP: 5.65D-01 E= -8421.21202870396 Delta-E= -0.000107536609 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21202870396 IErMin= 7 ErrMin= 5.84D-05 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 3.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.345D-01-0.117D-01 0.105D+00 0.150D+00 0.282D+00 Coeff-Com: 0.441D+00 Coeff: -0.167D-03 0.345D-01-0.117D-01 0.105D+00 0.150D+00 0.282D+00 Coeff: 0.441D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=5.76D-04 DE=-1.08D-04 OVMax= 3.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -8421.21358499335 Delta-E= -0.001556289390 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21358499335 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 4.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=5.76D-04 DE=-1.56D-03 OVMax= 3.39D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -8421.21358344299 Delta-E= 0.000001550368 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.21358499335 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 4.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D+00 0.518D+00 Coeff: 0.482D+00 0.518D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=8.59D-04 DE= 1.55D-06 OVMax= 5.69D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 9.86D-01 E= -8421.21357750089 Delta-E= 0.000005942093 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.21358499335 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 4.52D-05 IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 Coeff-Com: 0.626D-01 0.516D+00 0.422D+00 Coeff-En: 0.000D+00 0.562D+00 0.438D+00 Coeff: 0.313D-01 0.539D+00 0.430D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=7.52D-04 DE= 5.94D-06 OVMax= 4.64D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.02D+00 3.53D-01 E= -8421.21359439965 Delta-E= -0.000016898761 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.21359439965 IErMin= 4 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 4.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-02 0.376D+00 0.325D+00 0.295D+00 Coeff: 0.359D-02 0.376D+00 0.325D+00 0.295D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.50D-04 DE=-1.69D-05 OVMax= 1.66D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 1.02D+00 4.95D-01 4.14D-01 E= -8421.21359651512 Delta-E= -0.000002115470 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.21359651512 IErMin= 5 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.229D+00 0.200D+00 0.234D+00 0.342D+00 Coeff: -0.542D-02 0.229D+00 0.200D+00 0.234D+00 0.342D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=8.66D-05 DE=-2.12D-06 OVMax= 5.16D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.02D+00 4.52D-01 5.20D-01 6.36D-01 E= -8421.21359675360 Delta-E= -0.000000238477 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.21359675360 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 8.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.932D-01 0.822D-01 0.112D+00 0.241D+00 0.475D+00 Coeff: -0.334D-02 0.932D-01 0.822D-01 0.112D+00 0.241D+00 0.475D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=4.61D-05 DE=-2.38D-07 OVMax= 1.10D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.02D+00 4.59D-01 5.18D-01 7.06D-01 CP: 6.75D-01 E= -8421.21359676791 Delta-E= -0.000000014312 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.21359676791 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 6.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.143D-01 0.133D-01 0.258D-01 0.100D+00 0.375D+00 Coeff-Com: 0.473D+00 Coeff: -0.121D-02 0.143D-01 0.133D-01 0.258D-01 0.100D+00 0.375D+00 Coeff: 0.473D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=1.01D-05 DE=-1.43D-08 OVMax= 3.30D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.02D+00 4.57D-01 5.21D-01 7.07D-01 CP: 8.01D-01 8.74D-01 E= -8421.21359677281 Delta-E= -0.000000004897 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.21359677281 IErMin= 8 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.105D-01-0.865D-02-0.752D-02 0.133D-01 0.145D+00 Coeff-Com: 0.304D+00 0.565D+00 Coeff: -0.101D-03-0.105D-01-0.865D-02-0.752D-02 0.133D-01 0.145D+00 Coeff: 0.304D+00 0.565D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=4.54D-06 DE=-4.90D-09 OVMax= 1.94D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.02D+00 4.57D-01 5.24D-01 7.17D-01 CP: 8.37D-01 9.35D-01 9.38D-01 E= -8421.21359677302 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.21359677302 IErMin= 9 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.122D-01-0.103D-01-0.132D-01-0.192D-01-0.555D-02 Coeff-Com: 0.856D-01 0.425D+00 0.549D+00 Coeff: 0.248D-03-0.122D-01-0.103D-01-0.132D-01-0.192D-01-0.555D-02 Coeff: 0.856D-01 0.425D+00 0.549D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=3.65D-06 DE=-2.07D-10 OVMax= 1.23D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.02D+00 4.58D-01 5.27D-01 7.24D-01 CP: 8.38D-01 9.87D-01 1.05D+00 9.24D-01 E= -8421.21359677451 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.21359677451 IErMin=10 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.436D-02-0.382D-02-0.677D-02-0.208D-01-0.680D-01 Coeff-Com: -0.660D-01 0.688D-01 0.383D+00 0.718D+00 Coeff: 0.213D-03-0.436D-02-0.382D-02-0.677D-02-0.208D-01-0.680D-01 Coeff: -0.660D-01 0.688D-01 0.383D+00 0.718D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.14D-06 DE=-1.50D-09 OVMax= 7.61D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 7.59D-09 CP: 1.00D+00 1.02D+00 4.58D-01 5.28D-01 7.28D-01 CP: 8.50D-01 1.01D+00 1.12D+00 1.19D+00 1.17D+00 E= -8421.21359677443 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.21359677451 IErMin=11 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03 0.406D-03 0.232D-03-0.894D-03-0.849D-02-0.431D-01 Coeff-Com: -0.696D-01-0.761D-01 0.101D+00 0.479D+00 0.617D+00 Coeff: 0.101D-03 0.406D-03 0.232D-03-0.894D-03-0.849D-02-0.431D-01 Coeff: -0.696D-01-0.761D-01 0.101D+00 0.479D+00 0.617D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=1.10D-06 DE= 7.64D-11 OVMax= 3.86D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 3.92D-09 CP: 1.00D+00 1.02D+00 4.58D-01 5.28D-01 7.27D-01 CP: 8.52D-01 1.02D+00 1.15D+00 1.26D+00 1.36D+00 CP: 1.12D+00 E= -8421.21359677374 Delta-E= 0.000000000691 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.21359677451 IErMin=12 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 7.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-05 0.119D-02 0.943D-03 0.101D-02-0.446D-03-0.103D-01 Coeff-Com: -0.257D-01-0.583D-01-0.246D-01 0.122D+00 0.357D+00 0.638D+00 Coeff: 0.931D-05 0.119D-02 0.943D-03 0.101D-02-0.446D-03-0.103D-01 Coeff: -0.257D-01-0.583D-01-0.246D-01 0.122D+00 0.357D+00 0.638D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=3.87D-07 DE= 6.91D-10 OVMax= 1.58D-06 SCF Done: E(UB97D) = -8421.21359677 A.U. after 19 cycles NFock= 19 Conv=0.26D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403889760418D+03 PE=-4.201816159407D+04 EE= 1.418761508925D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 00:15:52 2017, MaxMem= 2147483648 cpu: 9720.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 00:15:58 2017, MaxMem= 2147483648 cpu: 38.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 00:15:58 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 00:17:59 2017, MaxMem= 2147483648 cpu: 963.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.84016177D-01-1.25191344D-02-1.86522890D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.001713797 0.001029463 0.000337148 2 33 0.001001791 -0.001863763 -0.000854074 3 32 -0.000541673 0.000213921 0.004650700 4 6 -0.000905155 0.001609390 -0.000378397 5 6 0.001868752 -0.001461231 -0.002914478 6 6 0.001461113 0.000274353 0.000512018 7 1 0.000660867 0.000664716 0.000278588 8 6 -0.000459211 -0.001218364 0.000234001 9 1 -0.000113895 -0.000149710 0.000338518 10 6 0.000525887 -0.001272820 0.000970117 11 1 -0.000783923 -0.001758179 0.000776825 12 6 0.001685626 0.000148498 0.000280282 13 6 -0.003210435 0.002969820 0.002492958 14 1 -0.000100309 0.001185334 0.000781630 15 6 0.000753869 -0.001803515 -0.000492864 16 1 -0.000603671 0.000448080 -0.000545644 17 1 -0.000197909 -0.000387719 -0.000080006 18 1 0.000352448 0.000156544 0.000091732 19 6 0.000337154 -0.000120807 -0.000882811 20 1 0.000539990 0.002428111 -0.000179727 21 1 -0.000096163 -0.000316788 -0.000701044 22 1 -0.000307955 -0.000197424 0.000631858 23 6 -0.003325608 0.000273440 -0.002651482 24 1 -0.010415712 0.005936884 -0.005327914 25 6 -0.000967643 0.001572444 -0.000481200 26 1 0.000200269 0.001245488 -0.000153488 27 1 -0.001730993 0.001744153 -0.001851957 28 1 0.000285857 0.000197466 -0.001863850 29 6 -0.000428620 0.001418723 0.000414622 30 1 0.000049244 0.000323829 0.000095976 31 1 0.000230842 -0.000007364 -0.000255284 32 1 -0.000965210 0.000250745 0.000838097 33 6 -0.003359880 0.004458535 -0.005061039 34 6 -0.001740317 -0.004614250 0.001213085 35 6 -0.000453762 0.000619738 0.000632859 36 1 0.000131498 -0.000585374 -0.000143994 37 6 -0.000513332 -0.001087084 -0.000674016 38 1 0.000639054 0.000035261 0.000113536 39 6 -0.000222265 0.000505670 0.001239881 40 1 -0.001050531 -0.000895203 -0.000120288 41 6 -0.000387872 -0.003801701 0.001011634 42 6 -0.000771290 -0.003227402 0.001477609 43 1 -0.000827067 0.001993342 0.002295098 44 6 0.000142020 -0.000222878 0.001265899 45 1 -0.000190690 -0.001004719 -0.000013531 46 1 0.000199641 0.001002648 -0.000593844 47 1 0.002012979 -0.000481269 -0.001047659 48 6 -0.000826339 0.000915737 -0.000924262 49 1 -0.000329974 -0.000441225 0.000151535 50 1 0.001046731 -0.000167343 -0.000057032 51 1 -0.000022214 0.001797913 0.000173434 52 6 0.009011776 -0.005935129 0.001424743 53 1 0.006212479 -0.003088785 0.001917449 54 6 -0.000381852 -0.000852267 0.000936907 55 1 0.000909438 -0.000019161 0.001521993 56 1 -0.000307814 0.000030526 -0.000676848 57 1 0.000926021 -0.001104181 0.000612764 58 6 -0.001507821 0.001136547 -0.000669447 59 1 0.004688728 -0.001752037 0.004119623 60 1 -0.000651105 0.000238306 0.000335540 61 1 0.001613137 0.000642099 -0.000663344 62 6 0.000248150 0.001766087 0.002265971 63 6 -0.002916085 -0.001075352 -0.000825436 64 6 -0.000378675 0.000250167 0.000843582 65 1 0.000124616 -0.000327793 -0.000178918 66 6 -0.000246293 0.000498858 -0.000035193 67 1 0.000144582 -0.000199524 0.000064484 68 6 -0.000004936 -0.000472299 -0.000239344 69 1 -0.000030061 -0.000210309 0.000064484 70 6 0.000682868 0.000065163 -0.001133349 71 6 -0.001470993 -0.002633328 0.000183733 72 1 0.000230414 -0.001391248 0.000213831 73 6 0.002164735 0.001918195 -0.000814425 74 1 -0.000501546 -0.000690709 0.000460192 75 1 -0.000624997 -0.000105547 -0.000923837 76 1 0.000790406 0.001132368 0.001123914 77 6 0.001276537 -0.001303322 -0.000539969 78 1 0.000709563 0.000071389 -0.000553454 79 1 0.000136568 0.001042538 -0.000194404 80 1 0.000275574 -0.000423068 -0.000364944 81 6 0.000317546 0.000487379 -0.000646307 82 1 -0.000792423 0.000509849 0.000898777 83 6 -0.000116253 0.000122555 -0.000559777 84 6 0.000066367 0.001210872 -0.001023799 85 6 -0.000965107 -0.001803676 0.000424475 86 1 -0.000141010 0.000006985 0.000170829 87 6 0.000340310 0.001672395 0.000232528 88 1 -0.000217274 0.000111542 -0.000091102 89 6 0.000264290 -0.000275316 -0.001035904 90 1 0.000650357 -0.000005407 -0.000640344 91 6 -0.000871486 -0.000191865 -0.000636130 92 6 -0.001698058 0.000410161 0.000408109 93 1 0.000982743 -0.000042247 -0.000257066 94 6 0.000039664 0.000652483 -0.000575428 95 1 0.000209636 -0.000569997 0.000371554 96 1 0.000074452 -0.000306885 -0.000106224 97 1 -0.000264624 -0.000331537 -0.000095491 98 6 0.002562633 0.001139571 -0.002802961 99 1 0.001017429 0.000881226 -0.001619266 100 1 -0.000239643 0.000025282 0.000315133 101 1 -0.000188610 -0.000155489 0.000161236 102 6 0.001297700 0.000847871 -0.000148507 103 1 -0.000992423 0.001546708 0.001224738 104 6 -0.000155310 0.000641239 0.000162823 105 1 0.000601068 -0.000698937 0.000395682 106 1 -0.000815750 -0.000180307 0.000073837 107 1 0.000592850 0.000772754 0.000163346 108 6 0.000026344 -0.001101540 0.000448408 109 1 -0.000311883 -0.000144235 -0.000796040 110 1 -0.000114796 0.000286892 0.000514852 111 1 -0.000295167 -0.000126699 0.000867196 112 6 0.000681267 -0.000903190 -0.000027478 113 1 -0.000172094 -0.000187333 0.000031732 114 1 0.001413339 -0.000102759 0.000863245 115 1 0.000070963 0.000052958 0.000077934 116 6 -0.000617767 -0.000003504 0.000244316 117 1 0.000029289 -0.000005639 -0.000158901 118 1 0.000076323 0.000088515 -0.000264329 119 1 -0.000030516 0.000127030 0.000108253 ------------------------------------------------------------------- Cartesian Forces: Max 0.010415712 RMS 0.001502837 Leave Link 716 at Sun Oct 8 00:17:59 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052437141 RMS 0.005369425 Search for a local minimum. Step number 69 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53694D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 51 57 60 61 62 59 64 63 66 65 68 69 67 DE= 1.27D-02 DEPred=-1.96D-03 R=-6.48D+00 Trust test=-6.48D+00 RLast= 1.35D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 ITU= 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83153. Iteration 1 RMS(Cart)= 0.40799417 RMS(Int)= 0.01822763 Iteration 2 RMS(Cart)= 0.11167699 RMS(Int)= 0.00172350 Iteration 3 RMS(Cart)= 0.00397413 RMS(Int)= 0.00003698 Iteration 4 RMS(Cart)= 0.00001114 RMS(Int)= 0.00003648 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003648 ITry= 1 IFail=0 DXMaxC= 2.15D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69129 0.00290 0.03977 0.00000 0.03977 4.73106 R2 3.79069 0.02246 -0.00895 0.00000 -0.00895 3.78174 R3 3.77904 0.00741 0.01711 0.00000 0.01711 3.79615 R4 4.69100 0.00003 0.02965 0.00000 0.02965 4.72066 R5 3.80956 0.00231 -0.00991 0.00000 -0.00991 3.79965 R6 3.80376 0.00614 0.00390 0.00000 0.00390 3.80765 R7 2.67802 0.00839 0.00111 0.00000 0.00111 2.67913 R8 2.68948 0.01331 -0.00485 0.00000 -0.00486 2.68462 R9 2.65311 -0.00279 -0.00236 0.00000 -0.00236 2.65074 R10 2.88533 0.00023 -0.00030 0.00000 -0.00030 2.88503 R11 2.05635 0.00042 0.00022 0.00000 0.00022 2.05658 R12 2.62594 -0.00534 0.00528 0.00000 0.00528 2.63122 R13 2.05791 -0.00008 -0.00015 0.00000 -0.00015 2.05776 R14 2.63347 -0.00585 -0.00270 0.00000 -0.00270 2.63077 R15 2.05347 0.00164 0.00313 0.00000 0.00313 2.05660 R16 2.65245 -0.00111 -0.00200 0.00000 -0.00200 2.65045 R17 2.90208 -0.01598 -0.00938 0.00000 -0.00938 2.89270 R18 2.06941 -0.00018 0.00203 0.00000 0.00203 2.07144 R19 2.92167 -0.00188 -0.00607 0.00000 -0.00607 2.91560 R20 2.90626 0.00129 0.00668 0.00000 0.00668 2.91294 R21 2.07275 0.00092 0.00192 0.00000 0.00192 2.07467 R22 2.07607 -0.00036 -0.00047 0.00000 -0.00047 2.07560 R23 2.07379 -0.00001 0.00009 0.00000 0.00009 2.07387 R24 2.07612 -0.00208 -0.00352 0.00000 -0.00352 2.07260 R25 2.07615 -0.00018 -0.00012 0.00000 -0.00012 2.07603 R26 2.07739 -0.00022 -0.00068 0.00000 -0.00068 2.07670 R27 2.07094 -0.01270 -0.00198 0.00000 -0.00198 2.06897 R28 2.91801 -0.00099 -0.00726 0.00000 -0.00726 2.91075 R29 2.91160 0.00190 0.00330 0.00000 0.00330 2.91490 R30 2.07606 0.00012 0.00050 0.00000 0.00050 2.07656 R31 2.07703 -0.00229 -0.00127 0.00000 -0.00127 2.07576 R32 2.06454 0.00144 0.00320 0.00000 0.00320 2.06774 R33 2.07375 0.00032 0.00032 0.00000 0.00032 2.07406 R34 2.07675 -0.00015 -0.00017 0.00000 -0.00017 2.07658 R35 2.07322 0.00074 0.00100 0.00000 0.00100 2.07422 R36 2.68876 -0.00309 -0.00334 0.00000 -0.00331 2.68545 R37 2.66034 0.01966 0.01339 0.00000 0.01346 2.67381 R38 2.65247 -0.00060 -0.00250 0.00000 -0.00254 2.64994 R39 2.88791 -0.00168 -0.00459 0.00000 -0.00459 2.88332 R40 2.05508 0.00019 0.00189 0.00000 0.00189 2.05697 R41 2.63177 -0.00122 0.00150 0.00000 0.00143 2.63320 R42 2.05824 -0.00009 -0.00036 0.00000 -0.00036 2.05787 R43 2.62737 0.00009 0.00102 0.00000 0.00099 2.62835 R44 2.05366 0.00060 0.00313 0.00000 0.00313 2.05678 R45 2.65110 0.00167 -0.00069 0.00000 -0.00065 2.65045 R46 2.88620 0.00755 0.00165 0.00000 0.00165 2.88785 R47 2.05309 0.00264 0.00423 0.00000 0.00423 2.05732 R48 2.92098 -0.00198 -0.00774 0.00000 -0.00774 2.91324 R49 2.91036 0.00032 0.00072 0.00000 0.00072 2.91108 R50 2.07408 0.00088 0.00239 0.00000 0.00239 2.07647 R51 2.07264 0.00112 0.00246 0.00000 0.00246 2.07511 R52 2.07498 -0.00210 -0.00569 0.00000 -0.00569 2.06929 R53 2.07321 -0.00030 0.00002 0.00000 0.00002 2.07323 R54 2.07736 -0.00030 -0.00094 0.00000 -0.00094 2.07642 R55 2.07722 -0.00163 -0.00170 0.00000 -0.00170 2.07553 R56 2.07396 -0.00462 -0.00105 0.00000 -0.00105 2.07291 R57 2.91273 0.00200 0.00029 0.00000 0.00029 2.91302 R58 2.91310 -0.00135 0.00095 0.00000 0.00095 2.91405 R59 2.07364 -0.00007 0.00232 0.00000 0.00232 2.07596 R60 2.07897 -0.00068 -0.00205 0.00000 -0.00205 2.07693 R61 2.07596 -0.00060 -0.00261 0.00000 -0.00261 2.07335 R62 2.08027 -0.00605 -0.00488 0.00000 -0.00488 2.07539 R63 2.07386 0.00042 0.00157 0.00000 0.00157 2.07543 R64 2.07413 0.00001 0.00076 0.00000 0.00076 2.07489 R65 2.67403 0.00547 0.00259 0.00000 0.00259 2.67662 R66 2.68254 0.00267 0.00293 0.00000 0.00294 2.68548 R67 2.65087 -0.00008 0.00017 0.00000 0.00017 2.65104 R68 2.88731 -0.00163 -0.00313 0.00000 -0.00313 2.88418 R69 2.05603 0.00035 0.00046 0.00000 0.00046 2.05649 R70 2.63233 -0.00129 -0.00188 0.00000 -0.00189 2.63045 R71 2.05733 0.00019 0.00045 0.00000 0.00045 2.05778 R72 2.63289 -0.00191 -0.00154 0.00000 -0.00154 2.63135 R73 2.05773 -0.00009 -0.00029 0.00000 -0.00029 2.05745 R74 2.65014 -0.00021 -0.00013 0.00000 -0.00013 2.65001 R75 2.89008 0.00086 0.00010 0.00000 0.00010 2.89019 R76 2.07356 -0.00083 -0.00188 0.00000 -0.00188 2.07168 R77 2.92394 -0.00216 -0.00781 0.00000 -0.00781 2.91612 R78 2.90908 0.00079 -0.00065 0.00000 -0.00065 2.90843 R79 2.07583 -0.00008 0.00008 0.00000 0.00008 2.07590 R80 2.07115 0.00062 0.00038 0.00000 0.00038 2.07152 R81 2.07020 0.00133 0.00112 0.00000 0.00112 2.07132 R82 2.07076 0.00022 0.00135 0.00000 0.00135 2.07211 R83 2.07362 -0.00059 0.00034 0.00000 0.00034 2.07396 R84 2.07590 0.00060 0.00043 0.00000 0.00043 2.07633 R85 2.06567 0.00119 0.00072 0.00000 0.00072 2.06639 R86 2.91144 -0.00037 -0.00206 0.00000 -0.00206 2.90938 R87 2.91845 -0.00041 -0.00068 0.00000 -0.00068 2.91776 R88 2.67447 0.00674 -0.00044 0.00000 -0.00044 2.67403 R89 2.68195 0.00372 -0.00017 0.00000 -0.00017 2.68177 R90 2.65842 -0.00097 -0.00372 0.00000 -0.00372 2.65470 R91 2.88478 0.00114 -0.00258 0.00000 -0.00258 2.88219 R92 2.05731 -0.00020 0.00024 0.00000 0.00024 2.05755 R93 2.62496 -0.00067 0.00227 0.00000 0.00227 2.62722 R94 2.05812 0.00006 -0.00014 0.00000 -0.00014 2.05798 R95 2.63652 -0.00194 -0.00107 0.00000 -0.00107 2.63545 R96 2.05417 -0.00034 0.00027 0.00000 0.00027 2.05444 R97 2.64452 0.00104 0.00242 0.00000 0.00242 2.64694 R98 2.88260 0.00281 0.00284 0.00000 0.00284 2.88544 R99 2.06061 -0.00037 -0.00060 0.00000 -0.00060 2.06001 R100 2.90904 0.00033 0.00058 0.00000 0.00058 2.90962 R101 2.91704 0.00087 -0.00167 0.00000 -0.00167 2.91537 R102 2.07785 -0.00058 -0.00166 0.00000 -0.00166 2.07619 R103 2.07414 0.00031 0.00134 0.00000 0.00134 2.07548 R104 2.07030 -0.00021 -0.00036 0.00000 -0.00036 2.06993 R105 2.07752 -0.00140 -0.00029 0.00000 -0.00029 2.07723 R106 2.07693 -0.00019 -0.00027 0.00000 -0.00027 2.07666 R107 2.07738 -0.00026 -0.00167 0.00000 -0.00167 2.07571 R108 2.08208 -0.00108 -0.00296 0.00000 -0.00296 2.07912 R109 2.92025 -0.00021 -0.00029 0.00000 -0.00029 2.91997 R110 2.90822 -0.00048 -0.00187 0.00000 -0.00187 2.90635 R111 2.07864 -0.00095 -0.00155 0.00000 -0.00155 2.07710 R112 2.07568 0.00036 0.00090 0.00000 0.00090 2.07658 R113 2.07666 -0.00091 -0.00065 0.00000 -0.00065 2.07601 R114 2.07561 -0.00032 -0.00109 0.00000 -0.00109 2.07452 R115 2.07311 0.00049 0.00109 0.00000 0.00109 2.07420 R116 2.07588 -0.00032 0.00006 0.00000 0.00006 2.07594 R117 2.07605 -0.00017 -0.00040 0.00000 -0.00040 2.07564 R118 2.06793 -0.00150 0.00089 0.00000 0.00089 2.06883 R119 2.07703 0.00001 -0.00083 0.00000 -0.00083 2.07620 R120 2.07494 -0.00010 -0.00016 0.00000 -0.00016 2.07478 R121 2.07654 -0.00006 0.00007 0.00000 0.00007 2.07661 R122 2.07504 -0.00011 -0.00001 0.00000 -0.00001 2.07503 A1 1.96976 -0.02273 0.04035 0.00000 0.04041 2.01018 A2 1.62571 -0.00368 0.00053 0.00000 0.00073 1.62644 A3 1.70634 0.04243 0.03615 0.00000 0.03624 1.74258 A4 1.94562 0.00919 0.06295 0.00000 0.06299 2.00861 A5 1.58216 0.00756 0.04860 0.00000 0.04874 1.63090 A6 1.72853 -0.00063 -0.00682 0.00000 -0.00653 1.72200 A7 1.82027 -0.00564 -0.10161 0.00000 -0.10161 1.71865 A8 2.14441 -0.03575 0.00401 0.00000 0.00404 2.14845 A9 2.04493 0.05244 -0.00468 0.00000 -0.00466 2.04027 A10 2.09382 -0.01668 0.00047 0.00000 0.00048 2.09430 A11 2.07680 0.00951 -0.00431 0.00000 -0.00430 2.07250 A12 2.15534 0.00257 0.00158 0.00000 0.00160 2.15695 A13 2.05081 -0.01203 0.00290 0.00000 0.00292 2.05374 A14 2.07976 -0.00130 -0.00259 0.00000 -0.00258 2.07718 A15 2.11580 0.00107 0.00343 0.00000 0.00343 2.11923 A16 2.08762 0.00023 -0.00088 0.00000 -0.00088 2.08674 A17 2.09979 0.00177 -0.00081 0.00000 -0.00081 2.09898 A18 2.08236 -0.00289 0.00050 0.00000 0.00050 2.08286 A19 2.10085 0.00112 0.00009 0.00000 0.00009 2.10093 A20 2.07808 -0.00150 0.01098 0.00000 0.01098 2.08907 A21 2.12511 0.00558 -0.00592 0.00000 -0.00592 2.11918 A22 2.07998 -0.00408 -0.00506 0.00000 -0.00506 2.07491 A23 2.06470 0.00342 0.00715 0.00000 0.00715 2.07184 A24 2.15620 0.02955 0.00871 0.00000 0.00872 2.16492 A25 2.06075 -0.03287 -0.01531 0.00000 -0.01531 2.04545 A26 1.89588 0.00010 -0.00008 0.00000 -0.00008 1.89580 A27 1.94118 -0.00015 0.01404 0.00000 0.01404 1.95523 A28 1.96048 0.00129 -0.00757 0.00000 -0.00758 1.95290 A29 1.85633 -0.00022 -0.00682 0.00000 -0.00682 1.84951 A30 1.86872 0.00090 0.01004 0.00000 0.01005 1.87876 A31 1.93628 -0.00192 -0.00947 0.00000 -0.00948 1.92680 A32 1.94004 -0.00001 0.00712 0.00000 0.00713 1.94717 A33 1.91989 -0.00047 -0.00835 0.00000 -0.00836 1.91153 A34 1.93067 0.00032 0.00488 0.00000 0.00488 1.93555 A35 1.88811 0.00015 -0.00522 0.00000 -0.00523 1.88288 A36 1.88595 0.00007 0.00268 0.00000 0.00269 1.88864 A37 1.89797 -0.00005 -0.00138 0.00000 -0.00138 1.89659 A38 1.94002 0.00186 0.00959 0.00000 0.00959 1.94961 A39 1.91454 0.00092 0.00777 0.00000 0.00777 1.92231 A40 1.93798 -0.00145 -0.01321 0.00000 -0.01322 1.92476 A41 1.89089 -0.00127 -0.00467 0.00000 -0.00466 1.88623 A42 1.88582 -0.00020 0.00033 0.00000 0.00032 1.88614 A43 1.89326 0.00009 0.00002 0.00000 0.00002 1.89328 A44 1.91159 0.00086 -0.00988 0.00000 -0.00987 1.90171 A45 1.97917 -0.00815 -0.01564 0.00000 -0.01561 1.96356 A46 1.92706 0.00258 0.00657 0.00000 0.00655 1.93362 A47 1.87210 0.00373 0.00094 0.00000 0.00097 1.87307 A48 1.85328 -0.00187 0.00093 0.00000 0.00093 1.85421 A49 1.91562 0.00324 0.01748 0.00000 0.01747 1.93309 A50 1.94153 -0.00239 -0.01287 0.00000 -0.01286 1.92868 A51 1.91525 0.00192 0.00475 0.00000 0.00474 1.91999 A52 1.94425 0.00038 -0.00237 0.00000 -0.00236 1.94189 A53 1.87429 -0.00026 0.01076 0.00000 0.01075 1.88505 A54 1.90192 0.00014 -0.00573 0.00000 -0.00571 1.89621 A55 1.88438 0.00025 0.00625 0.00000 0.00625 1.89064 A56 1.94089 -0.00021 -0.00410 0.00000 -0.00409 1.93680 A57 1.92296 -0.00072 -0.00406 0.00000 -0.00406 1.91890 A58 1.92600 0.00170 0.01040 0.00000 0.01040 1.93640 A59 1.89726 0.00021 -0.00063 0.00000 -0.00063 1.89664 A60 1.88788 -0.00061 0.00041 0.00000 0.00041 1.88830 A61 1.88755 -0.00040 -0.00208 0.00000 -0.00208 1.88547 A62 2.13917 -0.00302 0.00280 0.00000 0.00265 2.14182 A63 2.03857 0.00651 0.00594 0.00000 0.00579 2.04436 A64 2.10441 -0.00375 -0.00863 0.00000 -0.00833 2.09607 A65 2.05681 0.00515 0.01220 0.00000 0.01246 2.06927 A66 2.19129 -0.00907 -0.01797 0.00000 -0.01799 2.17330 A67 2.03241 0.00378 0.00790 0.00000 0.00788 2.04029 A68 2.07610 0.00066 -0.00320 0.00000 -0.00324 2.07286 A69 2.12412 -0.00015 -0.00176 0.00000 -0.00168 2.12244 A70 2.08296 -0.00051 0.00497 0.00000 0.00493 2.08789 A71 2.09639 0.00003 0.00288 0.00000 0.00289 2.09928 A72 2.08649 0.00040 -0.00320 0.00000 -0.00306 2.08343 A73 2.09955 -0.00032 0.00092 0.00000 0.00093 2.10048 A74 2.09235 -0.00233 0.00040 0.00000 0.00031 2.09267 A75 2.10892 0.00357 0.00629 0.00000 0.00650 2.11542 A76 2.08169 -0.00118 -0.00651 0.00000 -0.00660 2.07510 A77 2.07754 -0.00445 0.00160 0.00000 0.00191 2.07945 A78 2.13474 0.01746 0.02326 0.00000 0.02312 2.15786 A79 2.07079 -0.01289 -0.02478 0.00000 -0.02492 2.04587 A80 1.90074 -0.00114 -0.00774 0.00000 -0.00773 1.89302 A81 1.92557 -0.00052 0.01236 0.00000 0.01237 1.93793 A82 1.96686 0.00215 -0.00531 0.00000 -0.00531 1.96156 A83 1.85943 0.00051 0.00925 0.00000 0.00925 1.86868 A84 1.86737 -0.00017 -0.00174 0.00000 -0.00174 1.86563 A85 1.93938 -0.00091 -0.00666 0.00000 -0.00667 1.93271 A86 1.92855 0.00004 -0.00081 0.00000 -0.00080 1.92775 A87 1.91607 -0.00016 0.00430 0.00000 0.00430 1.92038 A88 1.94305 -0.00134 -0.00708 0.00000 -0.00708 1.93596 A89 1.88616 0.00041 0.00437 0.00000 0.00438 1.89053 A90 1.89969 0.00038 -0.00194 0.00000 -0.00194 1.89775 A91 1.88897 0.00075 0.00144 0.00000 0.00143 1.89041 A92 1.93563 -0.00062 -0.00040 0.00000 -0.00040 1.93523 A93 1.90628 0.00120 0.00788 0.00000 0.00787 1.91415 A94 1.95110 0.00045 -0.00824 0.00000 -0.00825 1.94286 A95 1.89701 -0.00037 -0.00271 0.00000 -0.00271 1.89430 A96 1.88932 -0.00001 0.00297 0.00000 0.00297 1.89229 A97 1.88303 -0.00070 0.00056 0.00000 0.00056 1.88359 A98 1.89555 -0.00050 0.00448 0.00000 0.00449 1.90004 A99 1.90165 0.00107 0.02438 0.00000 0.02444 1.92609 A100 1.97553 0.00485 -0.02215 0.00000 -0.02218 1.95336 A101 1.87171 -0.00047 -0.00037 0.00000 -0.00036 1.87135 A102 1.84779 0.00232 0.01403 0.00000 0.01402 1.86181 A103 1.96692 -0.00732 -0.01926 0.00000 -0.01928 1.94764 A104 1.91298 0.00198 0.01348 0.00000 0.01351 1.92649 A105 1.94722 -0.00132 -0.01570 0.00000 -0.01571 1.93151 A106 1.91312 0.00200 0.02064 0.00000 0.02066 1.93378 A107 1.90469 -0.00088 -0.00983 0.00000 -0.00984 1.89486 A108 1.88942 -0.00134 -0.00433 0.00000 -0.00427 1.88515 A109 1.89543 -0.00048 -0.00464 0.00000 -0.00466 1.89076 A110 1.91642 0.00389 0.01566 0.00000 0.01567 1.93209 A111 1.90734 0.00021 0.01411 0.00000 0.01412 1.92145 A112 1.97586 -0.00338 -0.03301 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2.99658 0.00068 -0.02353 0.00000 -0.02353 2.97304 D181 0.93545 0.00182 -0.01668 0.00000 -0.01669 0.91876 D182 -1.21523 0.00123 -0.02247 0.00000 -0.02246 -1.23769 D183 -3.12453 -0.00014 -0.00641 0.00000 -0.00641 -3.13093 D184 0.04690 0.00026 -0.00871 0.00000 -0.00871 0.03819 D185 0.03031 -0.00018 -0.00907 0.00000 -0.00906 0.02125 D186 -3.08145 0.00021 -0.01137 0.00000 -0.01136 -3.09282 D187 3.07803 -0.00059 0.00956 0.00000 0.00956 3.08758 D188 -0.05497 -0.00022 0.00652 0.00000 0.00652 -0.04845 D189 -0.03375 -0.00020 0.00727 0.00000 0.00727 -0.02647 D190 3.11644 0.00017 0.00424 0.00000 0.00424 3.12068 D191 -0.03761 -0.00006 0.01080 0.00000 0.01080 -0.02681 D192 3.05332 -0.00118 0.01676 0.00000 0.01677 3.07009 D193 3.11249 0.00030 0.00780 0.00000 0.00780 3.12029 D194 -0.07976 -0.00082 0.01376 0.00000 0.01377 -0.06599 D195 0.01119 -0.00128 -0.03171 0.00000 -0.03171 -0.02052 D196 -2.06187 -0.00301 -0.03459 0.00000 -0.03459 -2.09646 D197 2.04549 -0.00162 -0.03366 0.00000 -0.03365 2.01183 D198 -3.07664 -0.00010 -0.03804 0.00000 -0.03804 -3.11468 D199 1.13349 -0.00182 -0.04092 0.00000 -0.04093 1.09256 D200 -1.04234 -0.00044 -0.03999 0.00000 -0.03999 -1.08233 D201 -1.15599 0.00075 -0.03156 0.00000 -0.03157 -1.18757 D202 3.04583 0.00081 -0.03983 0.00000 -0.03984 3.00599 D203 0.94487 0.00094 -0.03042 0.00000 -0.03042 0.91445 D204 3.04806 0.00045 -0.02969 0.00000 -0.02970 3.01836 D205 0.96670 0.00051 -0.03796 0.00000 -0.03796 0.92874 D206 -1.13426 0.00063 -0.02855 0.00000 -0.02854 -1.16281 D207 1.02786 -0.00123 -0.03924 0.00000 -0.03925 0.98862 D208 -1.05350 -0.00117 -0.04751 0.00000 -0.04751 -1.10101 D209 3.12873 -0.00105 -0.03810 0.00000 -0.03809 3.09064 D210 -1.08154 -0.00005 -0.01198 0.00000 -0.01197 -1.09351 D211 3.10565 -0.00011 -0.01075 0.00000 -0.01075 3.09491 D212 1.01409 -0.00040 -0.00911 0.00000 -0.00911 1.00498 D213 1.00281 0.00067 -0.00927 0.00000 -0.00927 0.99354 D214 -1.09318 0.00062 -0.00805 0.00000 -0.00804 -1.10123 D215 3.09844 0.00033 -0.00641 0.00000 -0.00640 3.09204 D216 3.01754 0.00096 -0.00295 0.00000 -0.00296 3.01458 D217 0.92154 0.00091 -0.00173 0.00000 -0.00173 0.91981 D218 -1.17002 0.00061 -0.00008 0.00000 -0.00009 -1.17011 D219 -3.13993 0.00057 -0.00926 0.00000 -0.00926 3.13400 D220 1.04547 0.00048 -0.00692 0.00000 -0.00692 1.03855 D221 -1.06019 0.00032 -0.00727 0.00000 -0.00727 -1.06745 D222 1.05578 -0.00050 -0.01665 0.00000 -0.01665 1.03913 D223 -1.04201 -0.00059 -0.01431 0.00000 -0.01431 -1.05632 D224 3.13552 -0.00075 -0.01466 0.00000 -0.01466 3.12086 D225 -0.96939 0.00007 -0.01247 0.00000 -0.01247 -0.98186 D226 -3.06718 -0.00002 -0.01013 0.00000 -0.01013 -3.07731 D227 1.11035 -0.00018 -0.01048 0.00000 -0.01048 1.09987 D228 -0.97938 0.00011 -0.00204 0.00000 -0.00204 -0.98142 D229 -3.07671 0.00004 -0.00310 0.00000 -0.00310 -3.07981 D230 1.11705 0.00017 -0.00156 0.00000 -0.00156 1.11549 D231 1.07722 -0.00015 0.00451 0.00000 0.00451 1.08174 D232 -1.02010 -0.00022 0.00345 0.00000 0.00345 -1.01665 D233 -3.10953 -0.00009 0.00500 0.00000 0.00500 -3.10454 D234 3.10933 0.00005 0.00406 0.00000 0.00406 3.11338 D235 1.01200 -0.00003 0.00300 0.00000 0.00300 1.01500 D236 -1.07743 0.00010 0.00454 0.00000 0.00454 -1.07289 D237 -3.13796 0.00292 0.02799 0.00000 0.02800 -3.10996 D238 0.03421 0.00187 0.03918 0.00000 0.03920 0.07341 D239 0.03635 -0.00005 0.01164 0.00000 0.01163 0.04799 D240 -3.07466 -0.00110 0.02283 0.00000 0.02284 -3.05182 D241 -3.14000 -0.00266 -0.02227 0.00000 -0.02226 3.12093 D242 -0.05635 -0.00226 -0.01679 0.00000 -0.01678 -0.07312 D243 -0.02938 0.00039 -0.00689 0.00000 -0.00689 -0.03627 D244 3.05427 0.00080 -0.00141 0.00000 -0.00141 3.05286 D245 3.12803 -0.00032 0.00034 0.00000 0.00034 3.12837 D246 -0.01475 -0.00046 -0.00823 0.00000 -0.00823 -0.02298 D247 -0.04167 0.00093 -0.01026 0.00000 -0.01025 -0.05191 D248 3.09874 0.00079 -0.01883 0.00000 -0.01881 3.07992 D249 -0.08350 0.00211 0.03931 0.00000 0.03931 -0.04419 D250 -2.14621 0.00246 0.04505 0.00000 0.04505 -2.10116 D251 1.96211 0.00557 0.03980 0.00000 0.03980 2.00191 D252 3.08819 0.00095 0.05037 0.00000 0.05037 3.13856 D253 1.02548 0.00131 0.05611 0.00000 0.05611 1.08159 D254 -1.14939 0.00442 0.05086 0.00000 0.05086 -1.09853 D255 3.13152 0.00022 0.00651 0.00000 0.00650 3.13802 D256 -0.01392 0.00050 0.00005 0.00000 0.00005 -0.01386 D257 -0.01127 0.00008 -0.00214 0.00000 -0.00214 -0.01341 D258 3.12648 0.00036 -0.00860 0.00000 -0.00859 3.11789 D259 -3.11798 -0.00059 -0.00601 0.00000 -0.00601 -3.12399 D260 0.02132 -0.00011 0.00489 0.00000 0.00488 0.02621 D261 0.01978 -0.00031 -0.01245 0.00000 -0.01245 0.00733 D262 -3.12411 0.00017 -0.00156 0.00000 -0.00156 -3.12566 D263 0.00024 -0.00028 -0.00145 0.00000 -0.00145 -0.00120 D264 -3.08413 -0.00081 -0.00716 0.00000 -0.00716 -3.09129 D265 3.13954 0.00019 0.00949 0.00000 0.00948 -3.13416 D266 0.05516 -0.00034 0.00378 0.00000 0.00378 0.05894 D267 0.65070 -0.00058 -0.02368 0.00000 -0.02367 0.62703 D268 -1.38530 -0.00086 -0.01522 0.00000 -0.01522 -1.40051 D269 2.72464 -0.00081 -0.02475 0.00000 -0.02475 2.69989 D270 -2.54928 -0.00007 -0.01809 0.00000 -0.01809 -2.56737 D271 1.69791 -0.00035 -0.00963 0.00000 -0.00964 1.68827 D272 -0.47535 -0.00030 -0.01916 0.00000 -0.01917 -0.49451 D273 -1.12810 0.00012 0.05231 0.00000 0.05231 -1.07579 D274 3.07287 -0.00006 0.04950 0.00000 0.04950 3.12238 D275 0.98049 0.00026 0.05158 0.00000 0.05158 1.03207 D276 3.06770 0.00047 0.06233 0.00000 0.06233 3.13003 D277 0.98548 0.00029 0.05952 0.00000 0.05952 1.04501 D278 -1.10690 0.00061 0.06160 0.00000 0.06160 -1.04530 D279 1.04065 -0.00029 0.05947 0.00000 0.05947 1.10012 D280 -1.04156 -0.00047 0.05666 0.00000 0.05666 -0.98490 D281 -3.13395 -0.00015 0.05874 0.00000 0.05874 -3.07521 D282 -0.98450 -0.00020 0.01035 0.00000 0.01035 -0.97415 D283 -3.08587 -0.00066 0.01544 0.00000 0.01544 -3.07043 D284 1.11020 -0.00052 0.01266 0.00000 0.01266 1.12286 D285 1.08634 0.00144 0.00338 0.00000 0.00337 1.08972 D286 -1.01503 0.00098 0.00846 0.00000 0.00846 -1.00657 D287 -3.10214 0.00112 0.00568 0.00000 0.00568 -3.09646 D288 3.11290 0.00040 0.00326 0.00000 0.00326 3.11616 D289 1.01153 -0.00006 0.00835 0.00000 0.00835 1.01988 D290 -1.07559 0.00008 0.00557 0.00000 0.00557 -1.07002 D291 -1.09685 -0.00007 -0.00856 0.00000 -0.00857 -1.10542 D292 3.09991 -0.00028 -0.01669 0.00000 -0.01669 3.08322 D293 0.99543 -0.00049 -0.01422 0.00000 -0.01423 0.98120 D294 -3.12503 -0.00041 -0.01238 0.00000 -0.01238 -3.13741 D295 1.07173 -0.00062 -0.02051 0.00000 -0.02050 1.05123 D296 -1.03275 -0.00083 -0.01804 0.00000 -0.01804 -1.05079 D297 1.12042 0.00077 -0.00325 0.00000 -0.00325 1.11717 D298 -0.96600 0.00056 -0.01138 0.00000 -0.01137 -0.97737 D299 -3.07048 0.00035 -0.00891 0.00000 -0.00891 -3.07939 D300 -0.96679 0.00006 0.04030 0.00000 0.04030 -0.92649 D301 -3.05951 -0.00006 0.03647 0.00000 0.03647 -3.02304 D302 1.15049 0.00003 0.03426 0.00000 0.03426 1.18475 D303 1.10378 0.00061 0.04908 0.00000 0.04908 1.15286 D304 -0.98894 0.00049 0.04525 0.00000 0.04525 -0.94369 D305 -3.06213 0.00058 0.04304 0.00000 0.04304 -3.01909 D306 -3.13765 0.00023 0.03874 0.00000 0.03874 -3.09891 D307 1.05281 0.00011 0.03491 0.00000 0.03491 1.08773 D308 -1.02037 0.00020 0.03270 0.00000 0.03270 -0.98767 Item Value Threshold Converged? Maximum Force 0.052437 0.000450 NO RMS Force 0.005369 0.000300 NO Maximum Displacement 2.151405 0.001800 NO RMS Displacement 0.500506 0.001200 NO Predicted change in Energy=-6.843076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 00:18:08 2017, MaxMem= 2147483648 cpu: 64.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.12D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.895275 -0.362981 0.765822 2 33 0 -1.869819 0.052807 0.720469 3 32 0 -0.010730 -0.508271 -0.850932 4 6 0 3.489976 -1.480528 0.304452 5 6 0 3.402339 -2.685908 -0.436728 6 6 0 4.587934 -3.335867 -0.810252 7 1 0 4.526588 -4.244625 -1.405883 8 6 0 5.834632 -2.849242 -0.425980 9 1 0 6.743401 -3.364186 -0.733747 10 6 0 5.905680 -1.720161 0.385310 11 1 0 6.874413 -1.365431 0.731907 12 6 0 4.750731 -1.027635 0.777319 13 6 0 2.080862 -3.326819 -0.853533 14 1 0 1.263599 -2.813508 -0.333769 15 6 0 1.994318 -4.806124 -0.423870 16 1 0 2.721970 -5.426300 -0.963522 17 1 0 0.990860 -5.194365 -0.644635 18 1 0 2.183494 -4.913054 0.651848 19 6 0 1.829070 -3.191709 -2.368278 20 1 0 1.811711 -2.141655 -2.684493 21 1 0 0.863223 -3.643359 -2.632952 22 1 0 2.619909 -3.704732 -2.933132 23 6 0 4.932155 0.143082 1.746702 24 1 0 3.947237 0.539698 2.013776 25 6 0 5.740294 1.299915 1.129297 26 1 0 6.751139 0.962928 0.860705 27 1 0 5.837042 2.119577 1.854121 28 1 0 5.251660 1.690445 0.231525 29 6 0 5.577546 -0.332339 3.064556 30 1 0 4.989212 -1.138258 3.521689 31 1 0 5.639729 0.504045 3.774575 32 1 0 6.594600 -0.706733 2.890725 33 6 0 2.506094 1.415388 0.058901 34 6 0 2.960706 1.596520 -1.275260 35 6 0 3.320497 2.886319 -1.691641 36 1 0 3.685622 3.026022 -2.707517 37 6 0 3.219675 3.983709 -0.838871 38 1 0 3.495735 4.977582 -1.187993 39 6 0 2.763318 3.797332 0.461708 40 1 0 2.675380 4.649387 1.133189 41 6 0 2.415086 2.523449 0.934065 42 6 0 3.122277 0.472085 -2.293875 43 1 0 2.732286 -0.446317 -1.858343 44 6 0 4.609912 0.224936 -2.613959 45 1 0 5.058724 1.119333 -3.067858 46 1 0 4.708818 -0.608247 -3.322370 47 1 0 5.168563 -0.026902 -1.706458 48 6 0 2.322211 0.730303 -3.584725 49 1 0 1.248963 0.807652 -3.370709 50 1 0 2.479090 -0.098266 -4.289145 51 1 0 2.645796 1.657658 -4.076269 52 6 0 1.949333 2.419480 2.385824 53 1 0 1.858776 1.359748 2.654213 54 6 0 0.552993 3.052164 2.547627 55 1 0 0.580528 4.115364 2.272562 56 1 0 0.207393 2.968570 3.587583 57 1 0 -0.178331 2.552961 1.899754 58 6 0 2.969218 3.037849 3.363253 59 1 0 3.956241 2.572175 3.240433 60 1 0 2.635814 2.890888 4.399322 61 1 0 3.080113 4.117097 3.194456 62 6 0 -3.043746 1.579197 0.141770 63 6 0 -2.582427 2.651783 -0.660070 64 6 0 -3.511947 3.585349 -1.142243 65 1 0 -3.162041 4.389495 -1.786605 66 6 0 -4.860072 3.509354 -0.804054 67 1 0 -5.567928 4.237831 -1.196518 68 6 0 -5.287136 2.511250 0.067914 69 1 0 -6.330145 2.474448 0.378014 70 6 0 -4.399388 1.547172 0.566882 71 6 0 -1.118866 2.865014 -1.036807 72 1 0 -0.497346 2.172770 -0.456846 73 6 0 -0.641161 4.290334 -0.688149 74 1 0 -1.133744 5.037245 -1.325512 75 1 0 0.441717 4.361342 -0.843037 76 1 0 -0.859605 4.535505 0.357604 77 6 0 -0.864124 2.579374 -2.527533 78 1 0 -1.074437 1.532159 -2.775439 79 1 0 0.184812 2.787872 -2.774007 80 1 0 -1.505377 3.217082 -3.151522 81 6 0 -4.959448 0.559324 1.591390 82 1 0 -4.160587 -0.113716 1.914742 83 6 0 -3.024806 -1.473735 0.091507 84 6 0 -3.538852 -1.536952 -1.225342 85 6 0 -4.368127 -2.616373 -1.572665 86 1 0 -4.775742 -2.661988 -2.581266 87 6 0 -4.665205 -3.624287 -0.662336 88 1 0 -5.313015 -4.450951 -0.950372 89 6 0 -4.118295 -3.577227 0.619710 90 1 0 -4.340823 -4.376725 1.321997 91 6 0 -3.297970 -2.513843 1.017516 92 6 0 -3.213033 -0.532781 -2.326110 93 1 0 -2.569239 0.243025 -1.911394 94 6 0 -4.469215 0.176279 -2.864564 95 1 0 -5.165259 -0.546416 -3.312136 96 1 0 -4.185211 0.901721 -3.638729 97 1 0 -4.986485 0.711394 -2.060884 98 6 0 -2.425591 -1.210769 -3.466436 99 1 0 -1.516198 -1.693702 -3.081638 100 1 0 -2.134007 -0.463556 -4.217620 101 1 0 -3.034649 -1.977936 -3.963456 102 6 0 -2.663566 -2.529112 2.406312 103 1 0 -2.594554 -1.486749 2.751584 104 6 0 -1.220945 -3.074076 2.309128 105 1 0 -1.236364 -4.116918 1.962168 106 1 0 -0.726314 -3.037405 3.289703 107 1 0 -0.626078 -2.485911 1.597041 108 6 0 -3.464356 -3.300430 3.468933 109 1 0 -4.503880 -2.950797 3.516768 110 1 0 -3.000724 -3.156836 4.453413 111 1 0 -3.474134 -4.379243 3.261901 112 6 0 -6.086569 -0.313999 1.010698 113 1 0 -6.453986 -1.012358 1.774730 114 1 0 -5.730106 -0.894154 0.153441 115 1 0 -6.930784 0.309960 0.686561 116 6 0 -5.432673 1.309045 2.855491 117 1 0 -4.617696 1.908085 3.282580 118 1 0 -5.775269 0.589876 3.612453 119 1 0 -6.266821 1.984242 2.623017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756740 0.0416397 0.0362229 Leave Link 202 at Sun Oct 8 00:18:09 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10972.5571752627 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3350417524 Hartrees. Nuclear repulsion after empirical dispersion term = 10972.2221335103 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 00:18:09 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.67D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8620376663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1619 1619 1619 1620 1620 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 00:25:41 2017, MaxMem= 2147483648 cpu: 3585.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 00:25:42 2017, MaxMem= 2147483648 cpu: 4.4 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000070 -0.002745 0.007583 Ang= -0.92 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999297 0.007713 0.013167 -0.034249 Ang= 4.30 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.68D-01 Max alpha theta= 11.068 degrees. Max beta theta= 11.116 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 00:26:12 2017, MaxMem= 2147483648 cpu: 233.2 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22429340574 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22429340574 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-03 BMatP= 3.90D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.859 Goal= None Shift= 0.000 Gap= 393.945 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=6.10D-03 OVMax= 4.81D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.17D-05 CP: 1.00D+00 E= -8421.22497905378 Delta-E= -0.000685648036 Rises=F Damp=F DIIS: error= 8.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22497905378 IErMin= 2 ErrMin= 8.44D-05 ErrMax= 8.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 3.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-01 0.948D+00 Coeff: 0.516D-01 0.948D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.63D-03 DE=-6.86D-04 OVMax= 5.00D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.00D+00 E= -8421.22483007455 Delta-E= 0.000148979227 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22497905378 IErMin= 2 ErrMin= 8.44D-05 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 1.47D-04 IDIUse=3 WtCom= 4.12D-01 WtEn= 5.88D-01 Coeff-Com: 0.347D-02 0.683D+00 0.313D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: 0.143D-02 0.733D+00 0.265D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=1.52D-03 DE= 1.49D-04 OVMax= 6.24D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.01D+00 4.10D-01 E= -8421.22501051696 Delta-E= -0.000180442406 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22501051696 IErMin= 4 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 1.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.467D+00 0.177D+00 0.356D+00 Coeff: -0.453D-04 0.467D+00 0.177D+00 0.356D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=8.17D-04 DE=-1.80D-04 OVMax= 4.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22641760009 Delta-E= -0.001407083131 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22641760009 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=8.17D-04 DE=-1.41D-03 OVMax= 9.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 E= -8421.22639180650 Delta-E= 0.000025793594 Rises=F Damp=F DIIS: error= 9.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22641760009 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 9.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D+00 0.353D+00 Coeff: 0.647D+00 0.353D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.98D-03 DE= 2.58D-05 OVMax= 1.64D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 8.95D-01 E= -8421.22639701951 Delta-E= -0.000005213013 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22641760009 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 8.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-05 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.468D+00 0.501D+00 Coeff: 0.305D-01 0.468D+00 0.501D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.43D-03 DE=-5.21D-06 OVMax= 8.08D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 9.77D-01 5.34D-01 E= -8421.22642912567 Delta-E= -0.000032106156 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22642912567 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.304D+00 0.343D+00 0.358D+00 Coeff: -0.485D-02 0.304D+00 0.343D+00 0.358D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=8.44D-05 DE=-3.21D-05 OVMax= 2.68D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 9.80D-01 5.47D-01 8.56D-01 E= -8421.22642992231 Delta-E= -0.000000796645 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22642992231 IErMin= 5 ErrMin= 4.25D-06 ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 3.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.137D+00 0.159D+00 0.222D+00 0.487D+00 Coeff: -0.602D-02 0.137D+00 0.159D+00 0.222D+00 0.487D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=5.55D-05 DE=-7.97D-07 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 9.81D-01 5.54D-01 8.69D-01 9.00D-01 E= -8421.22642995472 Delta-E= -0.000000032407 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22642995472 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.356D-01 0.423D-01 0.914D-01 0.392D+00 0.442D+00 Coeff: -0.313D-02 0.356D-01 0.423D-01 0.914D-01 0.392D+00 0.442D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.34D-05 DE=-3.24D-08 OVMax= 4.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 9.82D-01 5.56D-01 8.75D-01 9.61D-01 CP: 9.83D-01 E= -8421.22642997100 Delta-E= -0.000000016287 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22642997100 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 6.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.249D-03-0.781D-03 0.212D-01 0.174D+00 0.303D+00 Coeff-Com: 0.503D+00 Coeff: -0.101D-02 0.249D-03-0.781D-03 0.212D-01 0.174D+00 0.303D+00 Coeff: 0.503D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=1.66D-05 DE=-1.63D-08 OVMax= 3.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 9.83D-01 5.54D-01 8.86D-01 9.86D-01 CP: 1.06D+00 8.61D-01 E= -8421.22642997311 Delta-E= -0.000000002106 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22642997311 IErMin= 8 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03-0.636D-02-0.871D-02-0.218D-03 0.621D-01 0.149D+00 Coeff-Com: 0.378D+00 0.426D+00 Coeff: -0.192D-03-0.636D-02-0.871D-02-0.218D-03 0.621D-01 0.149D+00 Coeff: 0.378D+00 0.426D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=5.50D-06 DE=-2.11D-09 OVMax= 1.02D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 9.83D-01 5.55D-01 8.91D-01 9.94D-01 CP: 1.05D+00 8.97D-01 8.30D-01 E= -8421.22642997446 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22642997446 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-04-0.412D-02-0.567D-02-0.455D-02 0.217D-02 0.318D-01 Coeff-Com: 0.141D+00 0.296D+00 0.543D+00 Coeff: 0.678D-04-0.412D-02-0.567D-02-0.455D-02 0.217D-02 0.318D-01 Coeff: 0.141D+00 0.296D+00 0.543D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=3.38D-06 DE=-1.35D-09 OVMax= 5.45D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.91D-09 CP: 1.00D+00 9.83D-01 5.55D-01 8.94D-01 9.97D-01 CP: 1.06D+00 9.06D-01 9.19D-01 1.01D+00 E= -8421.22642997363 Delta-E= 0.000000000837 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22642997446 IErMin=10 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-04-0.186D-02-0.272D-02-0.333D-02-0.946D-02-0.344D-02 Coeff-Com: 0.316D-01 0.130D+00 0.359D+00 0.500D+00 Coeff: 0.904D-04-0.186D-02-0.272D-02-0.333D-02-0.946D-02-0.344D-02 Coeff: 0.316D-01 0.130D+00 0.359D+00 0.500D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=9.37D-07 DE= 8.37D-10 OVMax= 3.41D-06 SCF Done: E(UB97D) = -8421.22642997 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403792243761D+03 PE=-4.195164101060D+04 EE= 1.415440020335D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 00:42:33 2017, MaxMem= 2147483648 cpu: 7540.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 00:42:38 2017, MaxMem= 2147483648 cpu: 34.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 00:42:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 00:45:30 2017, MaxMem= 2147483648 cpu: 1203.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.03187601D-01 4.64556120D-02-5.86156593D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000003174 -0.000386596 0.000664498 2 33 0.000554219 0.000049444 -0.000269182 3 32 0.000203923 0.000195668 0.000354826 4 6 -0.000191648 -0.000040157 -0.000500307 5 6 0.000561272 -0.000193545 -0.000042323 6 6 0.000289450 -0.000102043 -0.000295456 7 1 0.000208357 0.000120981 -0.000035653 8 6 -0.000080159 0.000011228 0.000018583 9 1 -0.000030817 -0.000054847 0.000083071 10 6 0.000284408 -0.000274826 0.000156539 11 1 -0.000118801 -0.000192476 0.000152554 12 6 0.000116581 0.000197094 0.000151622 13 6 -0.000665072 0.000640274 0.000122930 14 1 -0.000168040 0.000191976 -0.000253670 15 6 0.000278006 -0.000235846 0.000282445 16 1 -0.000219231 -0.000094518 -0.000073031 17 1 0.000007367 -0.000005126 0.000038947 18 1 0.000002241 0.000033390 -0.000004135 19 6 -0.000077482 0.000110065 -0.000029811 20 1 -0.000036589 0.000051595 0.000112010 21 1 0.000009297 -0.000025644 0.000011380 22 1 -0.000003348 -0.000036059 0.000000306 23 6 0.000317773 -0.000511513 -0.000556786 24 1 -0.000225542 0.000031919 -0.000290235 25 6 -0.000357618 0.000415977 -0.000106720 26 1 0.000070916 0.000106212 -0.000046717 27 1 -0.000035710 0.000083074 0.000025036 28 1 0.000379175 0.000091635 -0.000238781 29 6 -0.000045525 0.000109936 0.000199504 30 1 -0.000032287 0.000061378 -0.000046579 31 1 0.000066890 0.000024271 -0.000085564 32 1 -0.000160748 0.000097573 0.000037490 33 6 -0.000962164 0.000575661 -0.000997202 34 6 -0.000391534 -0.000720061 0.000657498 35 6 0.000358301 0.000188075 0.000116908 36 1 0.000030270 -0.000204001 0.000062850 37 6 -0.000162742 -0.000291363 -0.000205454 38 1 0.000029709 -0.000017609 0.000022973 39 6 -0.000434473 0.000185962 0.000335612 40 1 -0.000176788 -0.000303170 -0.000572685 41 6 -0.000342764 -0.000847115 0.000362292 42 6 0.000215304 -0.000316373 0.000529798 43 1 -0.000436600 0.000794730 0.000407359 44 6 -0.000025977 -0.000149674 0.000324526 45 1 -0.000236030 0.000056715 -0.000094030 46 1 0.000050203 0.000065957 -0.000125607 47 1 0.000077179 -0.000125708 -0.000170561 48 6 0.000221762 0.000037032 -0.000158721 49 1 -0.000153100 -0.000285966 0.000303996 50 1 0.000108645 0.000073458 0.000020547 51 1 0.000132802 0.000343981 -0.000063718 52 6 0.000409331 -0.001054781 -0.000136510 53 1 0.000095455 0.000572480 -0.000650153 54 6 0.000100572 -0.000010575 0.000507644 55 1 0.000093288 0.000346621 0.000358594 56 1 -0.000230254 -0.000162947 -0.000107261 57 1 -0.000132610 0.000047110 -0.000083641 58 6 -0.000088224 -0.000023046 -0.000227677 59 1 0.000657081 -0.000073328 0.000343842 60 1 -0.000048822 0.000176117 0.000033310 61 1 0.000028040 0.000145323 0.000333783 62 6 0.000492313 0.001015949 -0.000401623 63 6 -0.000866633 0.000036529 -0.000667414 64 6 0.000066248 -0.000072490 0.000338268 65 1 0.000191897 0.000048810 -0.000013447 66 6 -0.000124518 0.000214500 0.000029239 67 1 0.000029395 -0.000003952 0.000014706 68 6 0.000012312 -0.000228542 -0.000040519 69 1 0.000019414 -0.000066746 0.000061778 70 6 0.000100417 0.000275429 -0.000591588 71 6 0.000121129 -0.000948060 0.000536792 72 1 0.000132539 -0.000697543 0.000117056 73 6 0.000153260 0.000210294 -0.000009367 74 1 -0.000246331 -0.000113434 0.000080303 75 1 0.000240459 0.000030544 -0.000176205 76 1 0.000097876 0.000176262 0.000239289 77 6 0.000049486 -0.000517151 -0.000234149 78 1 -0.000032140 0.000043667 -0.000211319 79 1 0.000103480 0.000617087 -0.000098211 80 1 0.000011318 -0.000166909 0.000018147 81 6 0.000013999 -0.000478586 0.000171470 82 1 -0.000346014 0.000089281 0.000094451 83 6 -0.000712008 0.000064381 -0.000402614 84 6 0.000220015 0.000099950 -0.000063916 85 6 -0.000274853 -0.000104925 -0.000045159 86 1 -0.000056760 -0.000047622 -0.000024612 87 6 0.000029124 0.000199652 -0.000044286 88 1 -0.000003743 0.000027380 -0.000014329 89 6 0.000385490 -0.000085298 -0.000039126 90 1 0.000084271 -0.000050924 -0.000252154 91 6 0.000076228 0.000174587 0.000076684 92 6 -0.000104816 -0.000045355 0.000252857 93 1 0.000003867 -0.000176293 -0.000049776 94 6 0.000023021 0.000144043 0.000141321 95 1 0.000059744 -0.000074753 -0.000059017 96 1 0.000007205 -0.000055601 0.000040583 97 1 -0.000096082 -0.000091970 0.000005952 98 6 0.000491874 0.000073915 -0.000249625 99 1 0.000148365 0.000158939 -0.000173263 100 1 -0.000083031 0.000017257 0.000037175 101 1 0.000006233 0.000083036 0.000022242 102 6 0.000142629 0.000212673 0.000078568 103 1 -0.000135883 0.000155207 0.000277928 104 6 0.000116364 0.000048047 0.000031658 105 1 0.000037064 -0.000054646 0.000005205 106 1 -0.000095003 -0.000061449 0.000006979 107 1 -0.000040186 0.000445217 0.000121623 108 6 -0.000198166 -0.000147606 -0.000066527 109 1 0.000077705 -0.000019808 -0.000081848 110 1 -0.000019111 0.000001116 0.000050311 111 1 -0.000233747 -0.000081938 0.000312535 112 6 0.000093567 0.000066989 -0.000029275 113 1 -0.000055069 -0.000034864 0.000053663 114 1 0.000111181 0.000026490 0.000218420 115 1 0.000058656 0.000049598 -0.000050116 116 6 -0.000048085 0.000067748 0.000031423 117 1 0.000122714 0.000015064 0.000002838 118 1 0.000003282 0.000010907 0.000006836 119 1 -0.000045910 0.000031917 -0.000051919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054781 RMS 0.000266887 Leave Link 716 at Sun Oct 8 00:45:30 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496413 RMS 0.000489431 Search for a local minimum. Step number 70 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48943D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 44 57 60 61 62 59 64 63 66 65 68 67 70 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 ITU= -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00165 0.00207 0.00214 0.00228 Eigenvalues --- 0.00230 0.00230 0.00232 0.00234 0.00237 Eigenvalues --- 0.00238 0.00247 0.00251 0.00260 0.00267 Eigenvalues --- 0.00322 0.00326 0.00416 0.00509 0.00617 Eigenvalues --- 0.00689 0.00772 0.00932 0.01065 0.01099 Eigenvalues --- 0.01198 0.01225 0.01263 0.01320 0.01354 Eigenvalues --- 0.01369 0.01430 0.01505 0.01778 0.01851 Eigenvalues --- 0.01969 0.02022 0.02059 0.02074 0.02103 Eigenvalues --- 0.02109 0.02116 0.02121 0.02131 0.02142 Eigenvalues --- 0.02147 0.02158 0.02162 0.02175 0.02182 Eigenvalues --- 0.02189 0.02196 0.02211 0.02229 0.02313 Eigenvalues --- 0.02427 0.02565 0.02689 0.03162 0.03386 Eigenvalues --- 0.03680 0.03684 0.03740 0.03761 0.03823 Eigenvalues --- 0.03908 0.03947 0.04151 0.04226 0.04566 Eigenvalues --- 0.04696 0.04817 0.04860 0.04881 0.04916 Eigenvalues --- 0.04952 0.05004 0.05165 0.05261 0.05272 Eigenvalues --- 0.05343 0.05371 0.05377 0.05389 0.05412 Eigenvalues --- 0.05431 0.05438 0.05447 0.05447 0.05452 Eigenvalues --- 0.05460 0.05466 0.05472 0.05481 0.05490 Eigenvalues --- 0.05498 0.05518 0.05525 0.05542 0.05545 Eigenvalues --- 0.05553 0.05562 0.05566 0.05570 0.05572 Eigenvalues --- 0.05582 0.05586 0.05591 0.05595 0.05598 Eigenvalues --- 0.05630 0.05647 0.05666 0.05724 0.05744 Eigenvalues --- 0.05764 0.05892 0.05963 0.07035 0.07316 Eigenvalues --- 0.07614 0.08001 0.08850 0.09592 0.11005 Eigenvalues --- 0.12570 0.12960 0.14042 0.14454 0.14637 Eigenvalues --- 0.14881 0.15092 0.15241 0.15530 0.15586 Eigenvalues --- 0.15745 0.15886 0.15898 0.15947 0.15957 Eigenvalues --- 0.15967 0.15976 0.15982 0.15990 0.15994 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16003 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16012 Eigenvalues --- 0.16016 0.16017 0.16025 0.16026 0.16034 Eigenvalues --- 0.16040 0.16052 0.16058 0.16067 0.16082 Eigenvalues --- 0.16085 0.16109 0.16120 0.16163 0.16184 Eigenvalues --- 0.16202 0.16226 0.16266 0.16366 0.16448 Eigenvalues --- 0.16600 0.16966 0.17294 0.17429 0.17742 Eigenvalues --- 0.17829 0.18071 0.18313 0.18372 0.18618 Eigenvalues --- 0.18725 0.18964 0.19223 0.19446 0.19653 Eigenvalues --- 0.20568 0.21488 0.21970 0.22103 0.22161 Eigenvalues --- 0.22172 0.23231 0.23503 0.23572 0.23759 Eigenvalues --- 0.23997 0.24662 0.24747 0.24838 0.25071 Eigenvalues --- 0.25117 0.25583 0.26143 0.26830 0.27512 Eigenvalues --- 0.28020 0.28134 0.28223 0.28248 0.28261 Eigenvalues --- 0.28292 0.28358 0.28386 0.28405 0.28452 Eigenvalues --- 0.28484 0.28502 0.28621 0.28632 0.28686 Eigenvalues --- 0.28836 0.29270 0.29494 0.29700 0.29987 Eigenvalues --- 0.30584 0.30720 0.31284 0.31499 0.32077 Eigenvalues --- 0.33023 0.33133 0.33348 0.33532 0.33766 Eigenvalues --- 0.33773 0.33787 0.33788 0.33793 0.33796 Eigenvalues --- 0.33805 0.33809 0.33812 0.33818 0.33825 Eigenvalues --- 0.33840 0.33847 0.33857 0.33863 0.33869 Eigenvalues --- 0.33874 0.33883 0.33887 0.33891 0.33896 Eigenvalues --- 0.33898 0.33908 0.33910 0.33917 0.33922 Eigenvalues --- 0.33929 0.33936 0.33948 0.33954 0.33958 Eigenvalues --- 0.34015 0.34027 0.34039 0.34060 0.34083 Eigenvalues --- 0.34090 0.34117 0.34172 0.34197 0.34212 Eigenvalues --- 0.34232 0.34283 0.34328 0.34412 0.34465 Eigenvalues --- 0.34528 0.34537 0.34684 0.34830 0.34904 Eigenvalues --- 0.34912 0.34917 0.34920 0.34923 0.34948 Eigenvalues --- 0.34967 0.35000 0.35025 0.35049 0.35192 Eigenvalues --- 0.35232 0.35313 0.35545 0.35891 0.36533 Eigenvalues --- 0.37251 0.38709 0.38763 0.39692 0.40307 Eigenvalues --- 0.41922 0.42208 0.42666 0.43156 0.43705 Eigenvalues --- 0.44397 0.45110 0.45180 0.45368 0.45462 Eigenvalues --- 0.45477 0.45594 0.45729 0.46528 0.46618 Eigenvalues --- 0.46672 0.47027 0.48297 0.51689 0.57877 Eigenvalues --- 0.60828 0.75108 0.81768 0.94142 1.16066 Eigenvalues --- 1.81578 RFO step: Lambda=-1.56937182D-03 EMin= 4.54054789D-04 Quartic linear search produced a step of -0.02769. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.09428993 RMS(Int)= 0.00077395 Iteration 2 RMS(Cart)= 0.00250482 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 ITry= 1 IFail=0 DXMaxC= 4.38D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73106 0.00134 0.00022 0.00037 0.00060 4.73166 R2 3.78174 0.00043 -0.00005 0.00639 0.00634 3.78808 R3 3.79615 0.00065 0.00010 -0.00570 -0.00560 3.79055 R4 4.72066 0.00002 0.00017 0.00233 0.00250 4.72315 R5 3.79965 0.00071 -0.00006 0.00337 0.00331 3.80296 R6 3.80765 0.00063 0.00002 -0.00056 -0.00053 3.80712 R7 2.67913 0.00054 0.00001 -0.00030 -0.00030 2.67883 R8 2.68462 -0.00050 -0.00003 0.00110 0.00107 2.68569 R9 2.65074 -0.00021 -0.00001 -0.00158 -0.00159 2.64915 R10 2.88503 -0.00033 0.00000 -0.00200 -0.00200 2.88304 R11 2.05658 0.00010 0.00000 0.00037 0.00037 2.05694 R12 2.63122 0.00007 0.00003 -0.00027 -0.00024 2.63098 R13 2.05776 -0.00001 0.00000 0.00002 0.00002 2.05778 R14 2.63077 -0.00014 -0.00002 -0.00043 -0.00044 2.63033 R15 2.05660 0.00024 0.00002 0.00000 0.00002 2.05662 R16 2.65045 -0.00048 -0.00001 0.00093 0.00092 2.65137 R17 2.89270 -0.00114 -0.00005 -0.00015 -0.00021 2.89249 R18 2.07144 -0.00032 0.00001 -0.00074 -0.00073 2.07071 R19 2.91560 -0.00023 -0.00003 -0.00036 -0.00040 2.91520 R20 2.91294 -0.00013 0.00004 -0.00029 -0.00025 2.91269 R21 2.07467 0.00016 0.00001 0.00034 0.00036 2.07503 R22 2.07560 0.00000 0.00000 0.00020 0.00020 2.07580 R23 2.07387 0.00000 0.00000 -0.00001 -0.00001 2.07387 R24 2.07260 -0.00009 -0.00002 0.00045 0.00043 2.07303 R25 2.07603 -0.00001 0.00000 -0.00005 -0.00005 2.07598 R26 2.07670 -0.00001 0.00000 -0.00003 -0.00003 2.07667 R27 2.06897 -0.00030 -0.00001 -0.00084 -0.00085 2.06812 R28 2.91075 -0.00049 -0.00004 0.00011 0.00006 2.91082 R29 2.91490 0.00025 0.00002 -0.00080 -0.00078 2.91412 R30 2.07656 -0.00004 0.00000 0.00031 0.00031 2.07687 R31 2.07576 -0.00005 -0.00001 -0.00041 -0.00042 2.07534 R32 2.06774 0.00037 0.00002 0.00013 0.00015 2.06788 R33 2.07406 0.00003 0.00000 -0.00002 -0.00002 2.07405 R34 2.07658 -0.00007 0.00000 -0.00005 -0.00005 2.07653 R35 2.07422 0.00016 0.00001 -0.00002 -0.00002 2.07420 R36 2.68545 -0.00169 -0.00002 -0.00302 -0.00304 2.68241 R37 2.67381 0.00097 0.00007 -0.00132 -0.00124 2.67257 R38 2.64994 0.00002 -0.00001 -0.00017 -0.00018 2.64975 R39 2.88332 -0.00032 -0.00003 0.00245 0.00242 2.88574 R40 2.05697 -0.00002 0.00001 0.00013 0.00014 2.05711 R41 2.63320 0.00012 0.00001 0.00078 0.00079 2.63399 R42 2.05787 0.00001 0.00000 -0.00002 -0.00003 2.05785 R43 2.62835 0.00033 0.00001 0.00230 0.00230 2.63065 R44 2.05678 -0.00020 0.00002 -0.00085 -0.00084 2.05594 R45 2.65045 0.00049 0.00000 -0.00017 -0.00018 2.65027 R46 2.88785 0.00055 0.00001 0.00168 0.00169 2.88953 R47 2.05732 0.00081 0.00002 0.00269 0.00272 2.06004 R48 2.91324 0.00016 -0.00004 0.00133 0.00129 2.91453 R49 2.91108 0.00007 0.00000 -0.00072 -0.00071 2.91037 R50 2.07647 0.00003 0.00001 -0.00004 -0.00003 2.07644 R51 2.07511 0.00012 0.00001 0.00015 0.00017 2.07527 R52 2.06929 -0.00020 -0.00003 -0.00099 -0.00102 2.06827 R53 2.07323 -0.00012 0.00000 0.00028 0.00028 2.07351 R54 2.07642 0.00001 -0.00001 -0.00018 -0.00018 2.07623 R55 2.07553 -0.00030 -0.00001 -0.00011 -0.00012 2.07541 R56 2.07291 0.00042 -0.00001 0.00171 0.00170 2.07461 R57 2.91302 -0.00011 0.00000 -0.00069 -0.00069 2.91233 R58 2.91405 -0.00013 0.00001 -0.00154 -0.00153 2.91252 R59 2.07596 -0.00038 0.00001 -0.00070 -0.00068 2.07528 R60 2.07693 -0.00019 -0.00001 -0.00045 -0.00046 2.07647 R61 2.07335 0.00000 -0.00001 0.00021 0.00020 2.07355 R62 2.07539 -0.00070 -0.00003 -0.00211 -0.00214 2.07325 R63 2.07543 0.00006 0.00001 -0.00008 -0.00007 2.07536 R64 2.07489 -0.00017 0.00000 0.00066 0.00066 2.07555 R65 2.67662 0.00162 0.00001 0.00183 0.00185 2.67846 R66 2.68548 0.00017 0.00002 0.00074 0.00075 2.68623 R67 2.65104 0.00030 0.00000 0.00006 0.00006 2.65110 R68 2.88418 -0.00012 -0.00002 -0.00104 -0.00105 2.88312 R69 2.05649 -0.00005 0.00000 0.00019 0.00019 2.05668 R70 2.63045 -0.00024 -0.00001 -0.00047 -0.00048 2.62997 R71 2.05778 0.00002 0.00000 0.00005 0.00006 2.05783 R72 2.63135 -0.00060 -0.00001 -0.00074 -0.00075 2.63061 R73 2.05745 0.00002 0.00000 0.00003 0.00003 2.05747 R74 2.65001 -0.00020 0.00000 0.00001 0.00001 2.65002 R75 2.89019 0.00011 0.00000 -0.00095 -0.00095 2.88923 R76 2.07168 -0.00040 -0.00001 -0.00004 -0.00005 2.07163 R77 2.91612 -0.00028 -0.00004 0.00132 0.00127 2.91740 R78 2.90843 0.00050 0.00000 -0.00105 -0.00105 2.90737 R79 2.07590 -0.00012 0.00000 0.00027 0.00027 2.07617 R80 2.07152 -0.00020 0.00000 -0.00025 -0.00025 2.07127 R81 2.07132 0.00023 0.00001 0.00041 0.00042 2.07174 R82 2.07211 0.00010 0.00001 0.00078 0.00079 2.07290 R83 2.07396 -0.00031 0.00000 -0.00016 -0.00016 2.07380 R84 2.07633 0.00008 0.00000 0.00011 0.00012 2.07644 R85 2.06639 0.00036 0.00000 0.00038 0.00039 2.06678 R86 2.90938 0.00012 -0.00001 0.00090 0.00088 2.91026 R87 2.91776 -0.00004 0.00000 -0.00002 -0.00003 2.91773 R88 2.67403 0.00043 0.00000 0.00068 0.00068 2.67472 R89 2.68177 0.00100 0.00000 -0.00065 -0.00064 2.68113 R90 2.65470 -0.00024 -0.00002 0.00004 0.00002 2.65472 R91 2.88219 -0.00001 -0.00001 0.00278 0.00277 2.88496 R92 2.05755 0.00000 0.00000 0.00017 0.00017 2.05773 R93 2.62722 -0.00013 0.00001 0.00035 0.00036 2.62758 R94 2.05798 0.00002 0.00000 -0.00013 -0.00013 2.05785 R95 2.63545 -0.00007 -0.00001 -0.00046 -0.00047 2.63498 R96 2.05444 -0.00019 0.00000 0.00020 0.00020 2.05464 R97 2.64694 0.00036 0.00001 -0.00004 -0.00002 2.64692 R98 2.88544 0.00080 0.00002 0.00176 0.00178 2.88722 R99 2.06001 0.00012 0.00000 0.00148 0.00148 2.06148 R100 2.90962 -0.00002 0.00000 0.00036 0.00036 2.90998 R101 2.91537 0.00006 -0.00001 -0.00002 -0.00003 2.91534 R102 2.07619 0.00000 -0.00001 -0.00001 -0.00002 2.07617 R103 2.07548 0.00001 0.00001 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1.11549 0.00013 -0.00001 0.00154 0.00153 1.11702 D231 1.08174 0.00003 0.00003 0.00074 0.00076 1.08250 D232 -1.01665 -0.00003 0.00002 -0.00024 -0.00022 -1.01687 D233 -3.10454 0.00000 0.00003 0.00085 0.00088 -3.10366 D234 3.11338 -0.00008 0.00002 -0.00021 -0.00018 3.11320 D235 1.01500 -0.00013 0.00002 -0.00119 -0.00117 1.01383 D236 -1.07289 -0.00010 0.00003 -0.00010 -0.00007 -1.07296 D237 -3.10996 0.00079 0.00016 0.00347 0.00363 -3.10633 D238 0.07341 0.00054 0.00022 0.00521 0.00543 0.07884 D239 0.04799 -0.00014 0.00007 -0.00819 -0.00812 0.03987 D240 -3.05182 -0.00040 0.00013 -0.00645 -0.00632 -3.05814 D241 3.12093 -0.00081 -0.00013 -0.00675 -0.00687 3.11406 D242 -0.07312 -0.00071 -0.00009 -0.00839 -0.00849 -0.08161 D243 -0.03627 0.00007 -0.00004 0.00438 0.00434 -0.03193 D244 3.05286 0.00018 -0.00001 0.00274 0.00273 3.05559 D245 3.12837 -0.00001 0.00000 0.00534 0.00534 3.13371 D246 -0.02298 0.00008 -0.00005 0.00658 0.00654 -0.01644 D247 -0.05191 0.00026 -0.00006 0.00387 0.00382 -0.04809 D248 3.07992 0.00035 -0.00011 0.00512 0.00502 3.08494 D249 -0.04419 0.00047 0.00022 0.01340 0.01362 -0.03057 D250 -2.10116 0.00060 0.00025 0.01041 0.01066 -2.09050 D251 2.00191 0.00089 0.00022 0.01603 0.01626 2.01816 D252 3.13856 0.00019 0.00028 0.01508 0.01536 -3.12927 D253 1.08159 0.00033 0.00031 0.01209 0.01240 1.09399 D254 -1.09853 0.00062 0.00029 0.01771 0.01800 -1.08053 D255 3.13802 -0.00004 0.00004 -0.00095 -0.00091 3.13711 D256 -0.01386 0.00005 0.00000 -0.00112 -0.00112 -0.01498 D257 -0.01341 0.00004 -0.00001 0.00031 0.00030 -0.01311 D258 3.11789 0.00013 -0.00005 0.00014 0.00009 3.11798 D259 -3.12399 -0.00008 -0.00003 -0.00127 -0.00130 -3.12529 D260 0.02621 -0.00013 0.00003 -0.00285 -0.00282 0.02338 D261 0.00733 0.00001 -0.00007 -0.00144 -0.00151 0.00581 D262 -3.12566 -0.00004 -0.00001 -0.00303 -0.00304 -3.12870 D263 -0.00120 0.00007 -0.00001 0.00118 0.00118 -0.00003 D264 -3.09129 -0.00004 -0.00004 0.00271 0.00267 -3.08862 D265 -3.13416 0.00003 0.00005 -0.00041 -0.00036 -3.13452 D266 0.05894 -0.00009 0.00002 0.00111 0.00114 0.06007 D267 0.62703 -0.00021 -0.00013 -0.00118 -0.00132 0.62571 D268 -1.40051 -0.00050 -0.00009 -0.00219 -0.00227 -1.40278 D269 2.69989 -0.00017 -0.00014 -0.00234 -0.00248 2.69741 D270 -2.56737 -0.00012 -0.00010 -0.00276 -0.00286 -2.57023 D271 1.68827 -0.00041 -0.00005 -0.00376 -0.00381 1.68446 D272 -0.49451 -0.00008 -0.00011 -0.00392 -0.00402 -0.49853 D273 -1.07579 0.00003 0.00029 -0.00197 -0.00168 -1.07746 D274 3.12238 -0.00001 0.00028 -0.00088 -0.00061 3.12177 D275 1.03207 0.00011 0.00029 -0.00163 -0.00135 1.03072 D276 3.13003 0.00005 0.00035 -0.00637 -0.00602 3.12401 D277 1.04501 0.00001 0.00033 -0.00528 -0.00495 1.04006 D278 -1.04530 0.00013 0.00035 -0.00603 -0.00569 -1.05099 D279 1.10012 -0.00012 0.00033 -0.00492 -0.00459 1.09554 D280 -0.98490 -0.00016 0.00032 -0.00384 -0.00352 -0.98842 D281 -3.07521 -0.00004 0.00033 -0.00459 -0.00426 -3.07947 D282 -0.97415 -0.00002 0.00006 -0.00598 -0.00593 -0.98007 D283 -3.07043 -0.00009 0.00009 -0.00693 -0.00685 -3.07728 D284 1.12286 -0.00011 0.00007 -0.00620 -0.00612 1.11674 D285 1.08972 0.00023 0.00002 -0.00098 -0.00096 1.08875 D286 -1.00657 0.00015 0.00005 -0.00193 -0.00188 -1.00845 D287 -3.09646 0.00013 0.00003 -0.00119 -0.00116 -3.09762 D288 3.11616 0.00008 0.00002 -0.00146 -0.00144 3.11472 D289 1.01988 0.00001 0.00005 -0.00241 -0.00237 1.01751 D290 -1.07002 -0.00001 0.00003 -0.00168 -0.00164 -1.07166 D291 -1.10542 -0.00015 -0.00005 -0.00824 -0.00829 -1.11371 D292 3.08322 -0.00012 -0.00009 -0.00695 -0.00704 3.07618 D293 0.98120 -0.00022 -0.00008 -0.00843 -0.00851 0.97269 D294 -3.13741 -0.00017 -0.00007 -0.00695 -0.00702 3.13876 D295 1.05123 -0.00014 -0.00012 -0.00565 -0.00577 1.04546 D296 -1.05079 -0.00024 -0.00010 -0.00714 -0.00724 -1.05803 D297 1.11717 0.00021 -0.00002 -0.00670 -0.00672 1.11045 D298 -0.97737 0.00023 -0.00006 -0.00541 -0.00547 -0.98284 D299 -3.07939 0.00013 -0.00005 -0.00689 -0.00694 -3.08633 D300 -0.92649 0.00001 0.00023 0.00187 0.00209 -0.92440 D301 -3.02304 0.00003 0.00020 0.00161 0.00181 -3.02123 D302 1.18475 0.00015 0.00019 0.00346 0.00365 1.18840 D303 1.15286 0.00008 0.00028 -0.00096 -0.00069 1.15217 D304 -0.94369 0.00011 0.00025 -0.00122 -0.00096 -0.94465 D305 -3.01909 0.00022 0.00024 0.00063 0.00087 -3.01821 D306 -3.09891 0.00001 0.00022 -0.00080 -0.00058 -3.09950 D307 1.08773 0.00004 0.00020 -0.00106 -0.00086 1.08686 D308 -0.98767 0.00015 0.00018 0.00079 0.00098 -0.98670 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.437551 0.001800 NO RMS Displacement 0.095541 0.001200 NO Predicted change in Energy=-5.870793D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 00:45:57 2017, MaxMem= 2147483648 cpu: 188.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.82D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.914112 -0.346941 0.796818 2 33 0 -1.884165 0.059915 0.742593 3 32 0 -0.002081 -0.485464 -0.808938 4 6 0 3.475657 -1.506270 0.311201 5 6 0 3.338953 -2.723793 -0.401872 6 6 0 4.495139 -3.399324 -0.816755 7 1 0 4.390918 -4.315939 -1.394475 8 6 0 5.765055 -2.931338 -0.490138 9 1 0 6.651291 -3.467293 -0.826452 10 6 0 5.888213 -1.792661 0.300851 11 1 0 6.876295 -1.450191 0.602243 12 6 0 4.763064 -1.070807 0.726875 13 6 0 1.992642 -3.352026 -0.748773 14 1 0 1.203761 -2.798179 -0.227586 15 6 0 1.892020 -4.809020 -0.251943 16 1 0 2.597537 -5.462777 -0.781640 17 1 0 0.877466 -5.190154 -0.430947 18 1 0 2.107082 -4.872639 0.822340 19 6 0 1.694128 -3.274524 -2.258933 20 1 0 1.698923 -2.238470 -2.619455 21 1 0 0.706884 -3.706673 -2.472095 22 1 0 2.449619 -3.836437 -2.825618 23 6 0 5.013013 0.114441 1.662596 24 1 0 4.052144 0.543085 1.963772 25 6 0 5.825711 1.231967 0.981933 26 1 0 6.814699 0.857492 0.682700 27 1 0 5.975427 2.067162 1.679157 28 1 0 5.312196 1.613417 0.094104 29 6 0 5.705553 -0.348641 2.960273 30 1 0 5.119185 -1.129547 3.461222 31 1 0 5.819378 0.501234 3.647466 32 1 0 6.704708 -0.751839 2.750787 33 6 0 2.548595 1.402810 0.048931 34 6 0 2.963496 1.553317 -1.300182 35 6 0 3.337536 2.828856 -1.746528 36 1 0 3.665531 2.948311 -2.777621 37 6 0 3.296345 3.938222 -0.903662 38 1 0 3.582606 4.920946 -1.275358 39 6 0 2.879926 3.779670 0.415179 40 1 0 2.839598 4.642020 1.077283 41 6 0 2.511693 2.521477 0.913428 42 6 0 3.047614 0.412885 -2.312250 43 1 0 2.656581 -0.494166 -1.851023 44 6 0 4.512259 0.124293 -2.699839 45 1 0 4.962242 1.003319 -3.181712 46 1 0 4.556823 -0.716862 -3.404457 47 1 0 5.105957 -0.134994 -1.817692 48 6 0 2.192123 0.676450 -3.565480 49 1 0 1.134846 0.796910 -3.297853 50 1 0 2.283735 -0.170400 -4.259441 51 1 0 2.520284 1.581748 -4.093608 52 6 0 2.092062 2.427808 2.380810 53 1 0 2.025925 1.367373 2.657112 54 6 0 0.688367 3.030130 2.585631 55 1 0 0.687648 4.095836 2.320510 56 1 0 0.373985 2.929180 3.633666 57 1 0 -0.048327 2.518189 1.953804 58 6 0 3.123586 3.070512 3.328598 59 1 0 4.111505 2.613328 3.191960 60 1 0 2.810783 2.929263 4.371824 61 1 0 3.220576 4.149794 3.149489 62 6 0 -3.049536 1.593565 0.159722 63 6 0 -2.572081 2.682193 -0.612223 64 6 0 -3.493831 3.616518 -1.107748 65 1 0 -3.130683 4.433027 -1.728991 66 6 0 -4.849846 3.529341 -0.806912 67 1 0 -5.550768 4.260385 -1.207056 68 6 0 -5.293203 2.522325 0.045836 69 1 0 -6.342094 2.482174 0.335022 70 6 0 -4.414344 1.555600 0.555327 71 6 0 -1.099939 2.925712 -0.930345 72 1 0 -0.488309 2.225082 -0.349988 73 6 0 -0.659699 4.348841 -0.525039 74 1 0 -1.132147 5.102632 -1.169745 75 1 0 0.428158 4.438627 -0.624398 76 1 0 -0.933795 4.569585 0.513254 77 6 0 -0.788163 2.690746 -2.418505 78 1 0 -0.980102 1.649897 -2.706696 79 1 0 0.267722 2.913366 -2.618136 80 1 0 -1.410841 3.344001 -3.045326 81 6 0 -4.991232 0.570553 1.572416 82 1 0 -4.192787 -0.088145 1.925642 83 6 0 -3.033921 -1.452050 0.071173 84 6 0 -3.521158 -1.496316 -1.256981 85 6 0 -4.352351 -2.564989 -1.631905 86 1 0 -4.735358 -2.598794 -2.650664 87 6 0 -4.683551 -3.576310 -0.736971 88 1 0 -5.333002 -4.393449 -1.047370 89 6 0 -4.168041 -3.544149 0.558208 90 1 0 -4.417332 -4.345066 1.249972 91 6 0 -3.343371 -2.494477 0.982520 92 6 0 -3.164744 -0.486117 -2.344703 93 1 0 -2.509609 0.275043 -1.918704 94 6 0 -4.403934 0.248429 -2.888883 95 1 0 -5.104814 -0.459491 -3.352217 96 1 0 -4.099603 0.977327 -3.652051 97 1 0 -4.922959 0.782840 -2.086624 98 6 0 -2.382416 -1.166471 -3.487114 99 1 0 -1.482903 -1.668040 -3.103201 100 1 0 -2.075458 -0.417501 -4.230350 101 1 0 -3.000760 -1.919296 -3.994603 102 6 0 -2.741850 -2.530605 2.386515 103 1 0 -2.665322 -1.490944 2.739121 104 6 0 -1.306075 -3.099268 2.323228 105 1 0 -1.331614 -4.141978 1.977178 106 1 0 -0.834001 -3.070388 3.315120 107 1 0 -0.684070 -2.523487 1.624835 108 6 0 -3.579593 -3.294930 3.424750 109 1 0 -4.614501 -2.930788 3.451373 110 1 0 -3.137033 -3.164173 4.420658 111 1 0 -3.599908 -4.372573 3.211893 112 6 0 -6.090569 -0.324562 0.970775 113 1 0 -6.467140 -1.020315 1.732466 114 1 0 -5.704595 -0.908500 0.129398 115 1 0 -6.934717 0.284388 0.619100 116 6 0 -5.511707 1.325735 2.814485 117 1 0 -4.719578 1.941573 3.260122 118 1 0 -5.866665 0.609325 3.568408 119 1 0 -6.348420 1.985799 2.550141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757983 0.0415682 0.0359982 Leave Link 202 at Sun Oct 8 00:45:58 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.2406239855 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3348450663 Hartrees. Nuclear repulsion after empirical dispersion term = 10964.9057789191 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 00:45:58 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.64D-07 NDBF= 7492 NBFD= 7492 NRank= 7422 NBFDU= 7422 S*AI*S= 14.8664984380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1573 1589 1598 1602 1607 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 00:54:05 2017, MaxMem= 2147483648 cpu: 3836.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 00:54:06 2017, MaxMem= 2147483648 cpu: 3.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000119 -0.001887 0.005566 Ang= -0.67 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25833711246 Leave Link 401 at Sun Oct 8 00:54:48 2017, MaxMem= 2147483648 cpu: 339.2 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20369712472 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20369712472 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-02 BMatP= 5.56D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.425 Goal= None Shift= 0.000 GapD= 0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-04 MaxDP=6.75D-03 OVMax= 2.00D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 E= -8421.22500552288 Delta-E= -0.021308398154 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22500552288 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 5.56D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.139D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D-01 0.986D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.035 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=1.22D-02 DE=-2.13D-02 OVMax= 3.60D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.35D-05 CP: 1.00D+00 9.58D-01 E= -8421.22327212761 Delta-E= 0.001733395271 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22500552288 IErMin= 2 ErrMin= 2.22D-04 ErrMax= 6.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 7.87D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: -0.152D-02 0.744D+00 0.258D+00 Coeff-En: 0.000D+00 0.826D+00 0.174D+00 Coeff: -0.438D-03 0.803D+00 0.198D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=7.69D-03 DE= 1.73D-03 OVMax= 2.93D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.80D-06 CP: 1.00D+00 9.84D-01 4.06D-01 E= -8421.22516082251 Delta-E= -0.001888694904 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22516082251 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 7.87D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.174D-02 0.482D+00 0.862D-01 0.434D+00 Coeff-En: 0.000D+00 0.322D+00 0.000D+00 0.678D+00 Coeff: -0.174D-02 0.482D+00 0.861D-01 0.434D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=2.48D-03 DE=-1.89D-03 OVMax= 7.23D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.71D-06 CP: 1.00D+00 9.90D-01 3.02D-01 3.82D-01 E= -8421.22523415969 Delta-E= -0.000073337182 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22523415969 IErMin= 5 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 3.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.271D+00 0.232D-01 0.383D+00 0.325D+00 Coeff: -0.112D-02 0.271D+00 0.232D-01 0.383D+00 0.325D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=1.39D-03 DE=-7.33D-05 OVMax= 7.24D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 9.92D-01 2.69D-01 6.59D-01 3.50D-01 E= -8421.22525524375 Delta-E= -0.000021084059 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22525524375 IErMin= 6 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 6.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.110D+00 0.209D-02 0.203D+00 0.258D+00 0.428D+00 Coeff: -0.491D-03 0.110D+00 0.209D-02 0.203D+00 0.258D+00 0.428D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.82D-04 DE=-2.11D-05 OVMax= 1.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -8421.22657924338 Delta-E= -0.001323999630 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22657924338 IErMin= 1 ErrMin= 4.35D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.82D-04 DE=-1.32D-03 OVMax= 1.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.83D-05 CP: 1.00D+00 E= -8421.22658797147 Delta-E= -0.000008728093 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22658797147 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D+00 0.836D+00 Coeff: 0.164D+00 0.836D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.97D-04 DE=-8.73D-06 OVMax= 1.17D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.03D+00 E= -8421.22658080127 Delta-E= 0.000007170202 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22658797147 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 6.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02 0.686D+00 0.313D+00 Coeff: 0.101D-02 0.686D+00 0.313D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.90D-04 DE= 7.17D-06 OVMax= 1.04D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.03D+00 5.52D-01 E= -8421.22658967751 Delta-E= -0.000008876239 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22658967751 IErMin= 4 ErrMin= 8.06D-06 ErrMax= 8.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 6.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.416D+00 0.213D+00 0.376D+00 Coeff: -0.570D-02 0.416D+00 0.213D+00 0.376D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.64D-04 DE=-8.88D-06 OVMax= 4.71D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.04D+00 5.88D-01 7.62D-01 E= -8421.22658990067 Delta-E= -0.000000223165 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22658990067 IErMin= 5 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 8.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02 0.193D+00 0.107D+00 0.293D+00 0.413D+00 Coeff: -0.548D-02 0.193D+00 0.107D+00 0.293D+00 0.413D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=7.34D-05 DE=-2.23D-07 OVMax= 4.30D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.04D+00 5.63D-01 8.39D-01 6.06D-01 E= -8421.22658993394 Delta-E= -0.000000033269 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22658993394 IErMin= 6 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-02 0.711D-01 0.441D-01 0.172D+00 0.365D+00 0.351D+00 Coeff: -0.330D-02 0.711D-01 0.441D-01 0.172D+00 0.365D+00 0.351D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=5.79D-05 DE=-3.33D-08 OVMax= 3.09D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.04D+00 5.78D-01 8.17D-01 8.27D-01 CP: 5.31D-01 E= -8421.22658995460 Delta-E= -0.000000020656 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22658995460 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 8.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.374D-04 0.412D-02 0.584D-01 0.182D+00 0.323D+00 Coeff-Com: 0.434D+00 Coeff: -0.101D-02 0.374D-04 0.412D-02 0.584D-01 0.182D+00 0.323D+00 Coeff: 0.434D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.53D-05 DE=-2.07D-08 OVMax= 9.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.04D+00 5.79D-01 8.36D-01 8.05D-01 CP: 7.25D-01 7.21D-01 E= -8421.22658996099 Delta-E= -0.000000006385 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22658996099 IErMin= 8 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03-0.103D-01-0.385D-02 0.130D-01 0.598D-01 0.154D+00 Coeff-Com: 0.267D+00 0.521D+00 Coeff: -0.198D-03-0.103D-01-0.385D-02 0.130D-01 0.598D-01 0.154D+00 Coeff: 0.267D+00 0.521D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=6.77D-06 DE=-6.38D-09 OVMax= 9.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.04D+00 5.81D-01 8.43D-01 8.12D-01 CP: 7.17D-01 7.66D-01 8.74D-01 E= -8421.22658996161 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22658996161 IErMin= 9 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.775D-02-0.375D-02-0.186D-02 0.816D-02 0.509D-01 Coeff-Com: 0.108D+00 0.390D+00 0.456D+00 Coeff: 0.535D-04-0.775D-02-0.375D-02-0.186D-02 0.816D-02 0.509D-01 Coeff: 0.108D+00 0.390D+00 0.456D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=1.75D-06 DE=-6.22D-10 OVMax= 3.76D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 8.12D-09 CP: 1.00D+00 1.04D+00 5.82D-01 8.46D-01 8.13D-01 CP: 7.17D-01 7.64D-01 9.18D-01 9.08D-01 E= -8421.22658996163 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22658996163 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-04-0.363D-02-0.198D-02-0.387D-02-0.632D-02 0.686D-02 Coeff-Com: 0.211D-01 0.178D+00 0.336D+00 0.473D+00 Coeff: 0.802D-04-0.363D-02-0.198D-02-0.387D-02-0.632D-02 0.686D-02 Coeff: 0.211D-01 0.178D+00 0.336D+00 0.473D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=1.24D-06 DE=-2.55D-11 OVMax= 1.96D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 3.32D-09 CP: 1.00D+00 1.04D+00 5.82D-01 8.46D-01 8.16D-01 CP: 7.21D-01 7.61D-01 9.50D-01 1.02D+00 8.52D-01 E= -8421.22658996216 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22658996216 IErMin=11 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 8.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-04-0.396D-03-0.380D-03-0.232D-02-0.753D-02-0.820D-02 Coeff-Com: -0.162D-01 0.225D-01 0.112D+00 0.344D+00 0.556D+00 Coeff: 0.422D-04-0.396D-03-0.380D-03-0.232D-02-0.753D-02-0.820D-02 Coeff: -0.162D-01 0.225D-01 0.112D+00 0.344D+00 0.556D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.15D-09 MaxDP=5.53D-07 DE=-5.24D-10 OVMax= 1.19D-06 SCF Done: E(UB97D) = -8421.22658996 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403787316568D+03 PE=-4.193701190820D+04 EE= 1.414709222275D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 01:13:44 2017, MaxMem= 2147483648 cpu: 8630.2 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 01:13:48 2017, MaxMem= 2147483648 cpu: 31.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 01:13:48 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 01:16:00 2017, MaxMem= 2147483648 cpu: 1000.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.95976195D-01 5.09277084D-02-6.74234363D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000288423 0.000895749 0.000505501 2 33 0.000366508 -0.000091473 -0.000456953 3 32 0.002046089 -0.000237022 0.001253738 4 6 -0.000444837 -0.000444898 -0.000105644 5 6 0.001156766 -0.000481090 -0.000384229 6 6 -0.000264385 0.000315063 0.000097316 7 1 0.000121740 0.000095901 -0.000019404 8 6 -0.000034247 0.000061997 -0.000099001 9 1 -0.000030303 -0.000100292 0.000055980 10 6 0.000338729 -0.000301860 0.000086347 11 1 -0.000159957 -0.000053359 0.000170661 12 6 0.000109731 0.000284420 -0.000267245 13 6 -0.000313199 0.000430225 -0.000139803 14 1 -0.000114166 0.000468264 -0.000139451 15 6 0.000162001 -0.000144849 -0.000004895 16 1 -0.000152384 -0.000036751 -0.000006491 17 1 -0.000077657 -0.000035412 0.000079009 18 1 0.000090720 0.000019531 0.000043876 19 6 -0.000351234 0.000407662 0.000065219 20 1 -0.000079749 -0.000049530 0.000233296 21 1 0.000133705 -0.000141708 -0.000023159 22 1 -0.000011045 -0.000057139 -0.000027619 23 6 0.000388010 -0.000449898 -0.001040028 24 1 -0.000043917 0.000082648 -0.000503103 25 6 -0.000320425 -0.000016689 0.000021820 26 1 0.000242861 -0.000056705 -0.000004201 27 1 0.000017949 0.000031477 0.000217242 28 1 0.000428137 0.000218916 -0.000225597 29 6 0.000093336 0.000228385 0.000512192 30 1 -0.000054272 0.000080981 0.000043373 31 1 0.000051572 0.000019349 -0.000023590 32 1 -0.000173617 0.000110065 -0.000001401 33 6 -0.000997863 0.001283098 -0.000931494 34 6 0.000681032 -0.000268793 -0.000226919 35 6 -0.000043373 -0.000283174 0.000208916 36 1 -0.000077121 -0.000143276 0.000059132 37 6 0.000563492 0.000168229 0.000040518 38 1 -0.000116755 -0.000000612 0.000064793 39 6 0.000115248 0.000260270 0.000030836 40 1 -0.000081823 -0.000461380 -0.000228068 41 6 -0.001152924 -0.000898110 0.001165329 42 6 -0.000739684 -0.000158031 0.000293414 43 1 -0.000791117 -0.000043343 0.000646534 44 6 0.000259238 -0.000147410 0.000093274 45 1 -0.000240091 0.000108958 -0.000139798 46 1 0.000153500 -0.000027962 -0.000144574 47 1 -0.000124698 -0.000025006 0.000264615 48 6 0.000286703 -0.000236286 -0.000206537 49 1 -0.000570245 -0.000403372 -0.000326345 50 1 0.000190161 0.000196171 -0.000053526 51 1 0.000022272 0.000059507 0.000123179 52 6 0.000765164 -0.001381917 0.000173901 53 1 -0.000446231 -0.000041589 -0.000393310 54 6 -0.000154520 -0.000000089 -0.000340190 55 1 0.000425936 0.000240394 0.000072134 56 1 -0.000210803 -0.000244716 0.000020204 57 1 0.000168742 -0.000321490 -0.000082782 58 6 0.000108438 0.000082257 -0.000336114 59 1 -0.000221810 -0.000116612 0.000218931 60 1 -0.000179732 0.000068902 0.000075241 61 1 0.000212050 0.000418254 0.000191271 62 6 0.000109870 0.000098729 -0.000308958 63 6 -0.000333731 0.000237906 -0.000305800 64 6 0.000197499 0.000050458 0.000268110 65 1 0.000227436 0.000104125 -0.000029761 66 6 0.000072075 -0.000036145 -0.000013528 67 1 0.000014563 0.000044918 -0.000074563 68 6 0.000094704 0.000078417 -0.000131328 69 1 -0.000024164 0.000010800 -0.000055691 70 6 -0.000031670 -0.000365854 -0.000205329 71 6 -0.000139805 -0.000493097 0.000623105 72 1 -0.000072987 -0.000141574 0.000086909 73 6 0.000352993 0.000187471 0.000317445 74 1 -0.000462424 -0.000114229 0.000173173 75 1 -0.000205514 0.000075233 -0.000425005 76 1 0.000109034 0.000417563 0.000212186 77 6 -0.000335761 -0.000128048 -0.000486573 78 1 0.000327989 0.000178486 -0.000029651 79 1 0.000027736 0.000597953 -0.000102785 80 1 -0.000027432 -0.000047020 0.000028820 81 6 -0.000036755 0.000414702 -0.000207478 82 1 -0.000626515 0.000201573 -0.000025047 83 6 -0.000238365 -0.000466485 0.000056742 84 6 -0.000547927 0.000119381 -0.000514795 85 6 0.000000558 -0.000075208 -0.000113877 86 1 0.000020127 -0.000060562 0.000104567 87 6 -0.000047630 -0.000010035 -0.000080758 88 1 0.000048884 0.000027419 -0.000013345 89 6 0.000227814 0.000115323 -0.000041284 90 1 0.000062719 -0.000113622 -0.000278773 91 6 -0.000530484 0.000803071 0.000219839 92 6 0.000131179 0.000035369 0.000313211 93 1 0.000208857 -0.000304534 0.000109466 94 6 -0.000105133 0.000152438 0.000132005 95 1 0.000118524 -0.000044749 -0.000105996 96 1 0.000040379 -0.000056810 0.000035590 97 1 0.000027172 -0.000096919 0.000183134 98 6 0.000007760 0.000209090 -0.000199684 99 1 0.000103903 0.000007108 -0.000067957 100 1 -0.000103030 -0.000027465 0.000104085 101 1 0.000045902 -0.000032454 0.000049031 102 6 0.000279497 -0.000423168 -0.000162132 103 1 -0.000251077 0.000283975 0.000384513 104 6 0.000384671 0.000024295 -0.000117309 105 1 -0.000013058 0.000066716 -0.000070159 106 1 -0.000028769 -0.000035361 0.000020419 107 1 -0.000018961 0.000105645 -0.000130764 108 6 -0.000328270 0.000099354 0.000133005 109 1 0.000281089 -0.000094265 -0.000156439 110 1 -0.000032943 -0.000036714 0.000064613 111 1 -0.000164337 -0.000119565 0.000259234 112 6 0.000064431 -0.000138359 -0.000060731 113 1 0.000056016 0.000027832 0.000109544 114 1 0.000400573 -0.000121946 0.000213930 115 1 0.000106499 -0.000092814 -0.000062347 116 6 -0.000035440 0.000082574 0.000179699 117 1 0.000039789 -0.000011089 -0.000085777 118 1 -0.000028135 0.000040261 -0.000059029 119 1 -0.000057152 0.000055077 0.000093958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046089 RMS 0.000322644 Leave Link 716 at Sun Oct 8 01:16:00 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003186894 RMS 0.000517679 Search for a local minimum. Step number 71 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51768D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 64 63 66 65 68 67 70 71 DE= -1.60D-04 DEPred=-5.87D-04 R= 2.73D-01 Trust test= 2.73D-01 RLast= 2.16D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 ITU= -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00049 0.00184 0.00205 0.00216 0.00229 Eigenvalues --- 0.00229 0.00230 0.00231 0.00234 0.00236 Eigenvalues --- 0.00244 0.00249 0.00251 0.00262 0.00267 Eigenvalues --- 0.00322 0.00327 0.00426 0.00610 0.00624 Eigenvalues --- 0.00752 0.00763 0.00930 0.01048 0.01099 Eigenvalues --- 0.01189 0.01227 0.01254 0.01320 0.01348 Eigenvalues --- 0.01378 0.01440 0.01515 0.01803 0.01842 Eigenvalues --- 0.01973 0.02037 0.02073 0.02084 0.02100 Eigenvalues --- 0.02116 0.02119 0.02131 0.02136 0.02145 Eigenvalues --- 0.02148 0.02160 0.02163 0.02178 0.02183 Eigenvalues --- 0.02189 0.02196 0.02210 0.02239 0.02415 Eigenvalues --- 0.02500 0.02664 0.02913 0.03140 0.03338 Eigenvalues --- 0.03650 0.03693 0.03734 0.03771 0.03844 Eigenvalues --- 0.03970 0.03986 0.04181 0.04419 0.04612 Eigenvalues --- 0.04677 0.04832 0.04874 0.04908 0.04914 Eigenvalues --- 0.04968 0.05005 0.05178 0.05185 0.05269 Eigenvalues --- 0.05332 0.05363 0.05382 0.05382 0.05420 Eigenvalues --- 0.05431 0.05432 0.05441 0.05446 0.05453 Eigenvalues --- 0.05456 0.05462 0.05469 0.05481 0.05494 Eigenvalues --- 0.05498 0.05513 0.05526 0.05542 0.05548 Eigenvalues --- 0.05555 0.05563 0.05568 0.05576 0.05582 Eigenvalues --- 0.05583 0.05584 0.05586 0.05601 0.05603 Eigenvalues --- 0.05640 0.05656 0.05669 0.05723 0.05750 Eigenvalues --- 0.05789 0.05890 0.05920 0.06915 0.07480 Eigenvalues --- 0.07764 0.08038 0.09140 0.10156 0.10989 Eigenvalues --- 0.12451 0.12841 0.13623 0.14442 0.14665 Eigenvalues --- 0.14902 0.15113 0.15267 0.15509 0.15625 Eigenvalues --- 0.15739 0.15887 0.15903 0.15945 0.15964 Eigenvalues --- 0.15971 0.15977 0.15985 0.15990 0.15991 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16003 Eigenvalues --- 0.16004 0.16007 0.16007 0.16010 0.16014 Eigenvalues --- 0.16015 0.16018 0.16024 0.16033 0.16033 Eigenvalues --- 0.16047 0.16053 0.16054 0.16060 0.16081 Eigenvalues --- 0.16095 0.16113 0.16137 0.16160 0.16197 Eigenvalues --- 0.16218 0.16237 0.16285 0.16347 0.16422 Eigenvalues --- 0.16621 0.17043 0.17265 0.17405 0.17696 Eigenvalues --- 0.17797 0.18116 0.18326 0.18385 0.18663 Eigenvalues --- 0.18787 0.19110 0.19318 0.19576 0.19682 Eigenvalues --- 0.20660 0.21531 0.21972 0.22107 0.22162 Eigenvalues --- 0.22175 0.23237 0.23504 0.23586 0.23748 Eigenvalues --- 0.23992 0.24658 0.24723 0.24848 0.25057 Eigenvalues --- 0.25078 0.25536 0.26140 0.26672 0.27517 Eigenvalues --- 0.28029 0.28151 0.28227 0.28256 0.28263 Eigenvalues --- 0.28295 0.28368 0.28387 0.28410 0.28452 Eigenvalues --- 0.28475 0.28533 0.28628 0.28633 0.28697 Eigenvalues --- 0.28830 0.29295 0.29532 0.29694 0.30050 Eigenvalues --- 0.30624 0.30773 0.31151 0.31518 0.32010 Eigenvalues --- 0.33095 0.33170 0.33459 0.33549 0.33767 Eigenvalues --- 0.33783 0.33787 0.33792 0.33793 0.33797 Eigenvalues --- 0.33806 0.33811 0.33814 0.33818 0.33826 Eigenvalues --- 0.33841 0.33847 0.33859 0.33863 0.33869 Eigenvalues --- 0.33875 0.33883 0.33888 0.33892 0.33896 Eigenvalues --- 0.33898 0.33910 0.33915 0.33919 0.33924 Eigenvalues --- 0.33934 0.33940 0.33948 0.33957 0.33965 Eigenvalues --- 0.34014 0.34028 0.34041 0.34066 0.34090 Eigenvalues --- 0.34112 0.34146 0.34168 0.34209 0.34220 Eigenvalues --- 0.34236 0.34275 0.34329 0.34411 0.34467 Eigenvalues --- 0.34511 0.34539 0.34698 0.34822 0.34903 Eigenvalues --- 0.34914 0.34916 0.34920 0.34922 0.34949 Eigenvalues --- 0.34972 0.34999 0.35027 0.35055 0.35194 Eigenvalues --- 0.35230 0.35329 0.35528 0.35936 0.36507 Eigenvalues --- 0.37360 0.38617 0.38899 0.39735 0.40407 Eigenvalues --- 0.41806 0.42234 0.42786 0.43208 0.43739 Eigenvalues --- 0.44475 0.45142 0.45176 0.45389 0.45468 Eigenvalues --- 0.45506 0.45590 0.45732 0.46544 0.46619 Eigenvalues --- 0.46723 0.47033 0.48303 0.54916 0.58095 Eigenvalues --- 0.66895 0.74865 0.82212 0.95274 1.19162 Eigenvalues --- 2.08829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 RFO step: Lambda=-2.88989648D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.60D-04 SmlDif= 1.00D-05 RMS Error= 0.1787227613D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71010 0.28990 Iteration 1 RMS(Cart)= 0.47588123 RMS(Int)= 0.03280104 Iteration 2 RMS(Cart)= 0.31271277 RMS(Int)= 0.00666704 Iteration 3 RMS(Cart)= 0.02060643 RMS(Int)= 0.00032690 Iteration 4 RMS(Cart)= 0.00009410 RMS(Int)= 0.00032261 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032261 ITry= 1 IFail=0 DXMaxC= 2.87D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73166 0.00123 -0.00017 -0.03899 -0.03916 4.69249 R2 3.78808 -0.00006 -0.00184 0.00590 0.00406 3.79214 R3 3.79055 0.00226 0.00162 0.00406 0.00568 3.79624 R4 4.72315 -0.00071 -0.00072 -0.02952 -0.03024 4.69291 R5 3.80296 -0.00077 -0.00096 0.00416 0.00320 3.80616 R6 3.80712 -0.00020 0.00015 0.00536 0.00551 3.81263 R7 2.67883 0.00076 0.00009 0.00150 0.00157 2.68040 R8 2.68569 -0.00135 -0.00031 0.00211 0.00179 2.68748 R9 2.64915 0.00048 0.00046 0.00244 0.00290 2.65205 R10 2.88304 -0.00005 0.00058 0.00102 0.00160 2.88463 R11 2.05694 0.00008 -0.00011 -0.00031 -0.00042 2.05653 R12 2.63098 0.00026 0.00007 -0.00545 -0.00537 2.62561 R13 2.05778 -0.00002 -0.00001 0.00021 0.00020 2.05798 R14 2.63033 0.00000 0.00013 0.00314 0.00328 2.63361 R15 2.05662 0.00020 -0.00001 -0.00331 -0.00332 2.05330 R16 2.65137 -0.00057 -0.00027 0.00375 0.00349 2.65485 R17 2.89249 -0.00084 0.00006 0.01132 0.01138 2.90388 R18 2.07071 -0.00030 0.00021 -0.00390 -0.00369 2.06702 R19 2.91520 -0.00015 0.00012 0.00481 0.00493 2.92013 R20 2.91269 -0.00034 0.00007 -0.00642 -0.00634 2.90635 R21 2.07503 0.00010 -0.00010 -0.00125 -0.00135 2.07368 R22 2.07580 -0.00009 -0.00006 0.00027 0.00021 2.07601 R23 2.07387 0.00003 0.00000 -0.00009 -0.00009 2.07378 R24 2.07303 -0.00004 -0.00012 0.00381 0.00369 2.07671 R25 2.07598 0.00003 0.00001 0.00011 0.00012 2.07611 R26 2.07667 0.00000 0.00001 0.00024 0.00025 2.07692 R27 2.06812 -0.00021 0.00025 0.00126 0.00151 2.06962 R28 2.91082 -0.00028 -0.00002 0.00575 0.00573 2.91655 R29 2.91412 0.00058 0.00023 0.00043 0.00065 2.91477 R30 2.07687 -0.00023 -0.00009 -0.00180 -0.00189 2.07498 R31 2.07534 0.00012 0.00012 0.00084 0.00096 2.07630 R32 2.06788 0.00036 -0.00004 -0.00376 -0.00380 2.06408 R33 2.07405 0.00007 0.00000 -0.00011 -0.00010 2.07394 R34 2.07653 -0.00003 0.00001 -0.00024 -0.00022 2.07631 R35 2.07420 0.00018 0.00001 -0.00105 -0.00104 2.07315 R36 2.68241 0.00038 0.00088 0.00296 0.00364 2.68605 R37 2.67257 0.00257 0.00036 -0.00398 -0.00398 2.66859 R38 2.64975 0.00021 0.00005 0.00041 0.00064 2.65039 R39 2.88574 -0.00050 -0.00070 0.00468 0.00398 2.88973 R40 2.05711 0.00000 -0.00004 -0.00213 -0.00217 2.05494 R41 2.63399 -0.00054 -0.00023 -0.00142 -0.00128 2.63271 R42 2.05785 -0.00001 0.00001 0.00018 0.00019 2.05804 R43 2.63065 -0.00066 -0.00067 -0.00111 -0.00159 2.62906 R44 2.05594 0.00017 0.00024 -0.00239 -0.00215 2.05379 R45 2.65027 0.00014 0.00005 -0.00053 -0.00064 2.64962 R46 2.88953 -0.00053 -0.00049 -0.00517 -0.00566 2.88387 R47 2.06004 0.00010 -0.00079 0.00001 -0.00078 2.05927 R48 2.91453 -0.00006 -0.00037 0.01116 0.01078 2.92531 R49 2.91037 0.00034 0.00021 0.00248 0.00269 2.91306 R50 2.07644 0.00000 0.00001 -0.00201 -0.00200 2.07444 R51 2.07527 0.00005 -0.00005 -0.00148 -0.00153 2.07374 R52 2.06827 0.00028 0.00030 0.00373 0.00402 2.07229 R53 2.07351 -0.00068 -0.00008 0.00082 0.00074 2.07425 R54 2.07623 0.00013 0.00005 0.00051 0.00056 2.07680 R55 2.07541 -0.00011 0.00003 -0.00009 -0.00006 2.07535 R56 2.07461 -0.00005 -0.00049 0.00439 0.00390 2.07850 R57 2.91233 0.00022 0.00020 -0.00458 -0.00438 2.90795 R58 2.91252 -0.00010 0.00044 -0.00044 0.00001 2.91253 R59 2.07528 -0.00014 0.00020 -0.00491 -0.00472 2.07056 R60 2.07647 -0.00008 0.00013 0.00076 0.00089 2.07736 R61 2.07355 -0.00004 -0.00006 0.00248 0.00242 2.07596 R62 2.07325 0.00015 0.00062 0.00277 0.00339 2.07665 R63 2.07536 0.00005 0.00002 -0.00151 -0.00149 2.07388 R64 2.07555 -0.00040 -0.00019 -0.00117 -0.00137 2.07419 R65 2.67846 -0.00106 -0.00053 0.00176 0.00122 2.67969 R66 2.68623 -0.00029 -0.00022 -0.00585 -0.00606 2.68017 R67 2.65110 0.00024 -0.00002 -0.00183 -0.00185 2.64925 R68 2.88312 0.00012 0.00031 0.00451 0.00482 2.88794 R69 2.05668 -0.00010 -0.00006 -0.00045 -0.00051 2.05618 R70 2.62997 0.00023 0.00014 0.00325 0.00339 2.63335 R71 2.05783 0.00001 -0.00002 -0.00041 -0.00042 2.05741 R72 2.63061 0.00022 0.00022 0.00091 0.00112 2.63172 R73 2.05747 -0.00004 -0.00001 0.00007 0.00007 2.05754 R74 2.65002 0.00012 0.00000 0.00034 0.00034 2.65036 R75 2.88923 0.00033 0.00028 -0.00069 -0.00042 2.88882 R76 2.07163 0.00002 0.00001 0.00072 0.00073 2.07236 R77 2.91740 -0.00044 -0.00037 0.00498 0.00461 2.92201 R78 2.90737 0.00063 0.00031 0.00076 0.00107 2.90844 R79 2.07617 -0.00030 -0.00008 -0.00094 -0.00102 2.07515 R80 2.07127 0.00022 0.00007 -0.00024 -0.00017 2.07110 R81 2.07174 0.00019 -0.00012 0.00022 0.00010 2.07184 R82 2.07290 0.00017 -0.00023 0.00085 0.00062 2.07352 R83 2.07380 -0.00026 0.00005 -0.00056 -0.00052 2.07328 R84 2.07644 -0.00001 -0.00003 0.00009 0.00005 2.07649 R85 2.06678 0.00061 -0.00011 0.00054 0.00043 2.06721 R86 2.91026 0.00005 -0.00026 0.00220 0.00194 2.91221 R87 2.91773 0.00002 0.00001 0.00273 0.00274 2.92047 R88 2.67472 -0.00015 -0.00020 0.00679 0.00659 2.68130 R89 2.68113 0.00057 0.00019 0.00249 0.00267 2.68380 R90 2.65472 -0.00021 -0.00001 0.00303 0.00302 2.65774 R91 2.88496 -0.00029 -0.00080 0.00858 0.00777 2.89273 R92 2.05773 -0.00009 -0.00005 -0.00049 -0.00054 2.05719 R93 2.62758 -0.00001 -0.00010 -0.00076 -0.00087 2.62672 R94 2.05785 0.00005 0.00004 0.00020 0.00023 2.05808 R95 2.63498 0.00018 0.00014 -0.00068 -0.00054 2.63444 R96 2.05464 -0.00026 -0.00006 -0.00029 -0.00035 2.05429 R97 2.64692 0.00038 0.00001 -0.00182 -0.00182 2.64510 R98 2.88722 0.00018 -0.00052 -0.00032 -0.00084 2.88639 R99 2.06148 0.00019 -0.00043 0.00483 0.00440 2.06589 R100 2.90998 0.00001 -0.00010 0.00257 0.00246 2.91244 R101 2.91534 0.00011 0.00001 0.00404 0.00405 2.91939 R102 2.07617 0.00007 0.00001 0.00249 0.00249 2.07867 R103 2.07555 0.00002 -0.00002 -0.00080 -0.00082 2.07473 R104 2.06888 0.00019 0.00030 -0.00167 -0.00137 2.06751 R105 2.07705 -0.00011 0.00005 -0.00066 -0.00061 2.07645 R106 2.07662 -0.00004 0.00001 -0.00017 -0.00015 2.07646 R107 2.07581 -0.00003 -0.00003 0.00130 0.00127 2.07708 R108 2.07963 -0.00015 -0.00015 0.00191 0.00177 2.08140 R109 2.92073 -0.00029 -0.00022 -0.00079 -0.00101 2.91972 R110 2.90547 0.00001 0.00025 0.00586 0.00612 2.91159 R111 2.07668 0.00008 0.00012 0.00084 0.00096 2.07764 R112 2.07658 0.00004 0.00000 -0.00029 -0.00029 2.07629 R113 2.07540 0.00002 0.00018 -0.00054 -0.00037 2.07504 R114 2.07383 0.00028 0.00020 0.00087 0.00107 2.07490 R115 2.07422 0.00008 0.00000 -0.00056 -0.00057 2.07365 R116 2.07615 -0.00015 -0.00006 -0.00068 -0.00074 2.07541 R117 2.07530 0.00010 0.00010 0.00099 0.00108 2.07639 R118 2.06826 -0.00040 0.00016 -0.00085 -0.00068 2.06757 R119 2.07619 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D246 -0.01644 0.00002 -0.00190 0.00893 0.00705 -0.00939 D247 -0.04809 0.00025 -0.00111 0.01124 0.01004 -0.03805 D248 3.08494 0.00039 -0.00145 0.01976 0.01819 3.10313 D249 -0.03057 0.00019 -0.00395 -0.03486 -0.03882 -0.06939 D250 -2.09050 0.00051 -0.00309 -0.04562 -0.04870 -2.13920 D251 2.01816 0.00038 -0.00471 -0.01914 -0.02382 1.99435 D252 -3.12927 -0.00023 -0.00445 -0.04572 -0.05021 3.10371 D253 1.09399 0.00009 -0.00360 -0.05648 -0.06009 1.03390 D254 -1.08053 -0.00003 -0.00522 -0.03000 -0.03521 -1.11574 D255 3.13711 -0.00006 0.00026 0.00081 0.00107 3.13819 D256 -0.01498 0.00002 0.00032 0.00239 0.00270 -0.01228 D257 -0.01311 0.00008 -0.00009 0.00939 0.00930 -0.00382 D258 3.11798 0.00016 -0.00003 0.01098 0.01092 3.12890 D259 -3.12529 -0.00001 0.00038 0.01004 0.01045 -3.11484 D260 0.02338 -0.00006 0.00082 -0.00844 -0.00762 0.01577 D261 0.00581 0.00007 0.00044 0.01162 0.01207 0.01789 D262 -3.12870 0.00002 0.00088 -0.00686 -0.00599 -3.13469 D263 -0.00003 0.00006 -0.00034 0.00293 0.00258 0.00255 D264 -3.08862 0.00010 -0.00077 0.00825 0.00746 -3.08116 D265 -3.13452 0.00001 0.00010 -0.01564 -0.01551 3.13316 D266 0.06007 0.00005 -0.00033 -0.01031 -0.01062 0.04945 D267 0.62571 -0.00013 0.00038 -0.16209 -0.16172 0.46399 D268 -1.40278 -0.00011 0.00066 -0.16952 -0.16887 -1.57166 D269 2.69741 -0.00010 0.00072 -0.15738 -0.15667 2.54074 D270 -2.57023 -0.00018 0.00083 -0.16740 -0.16656 -2.73679 D271 1.68446 -0.00016 0.00111 -0.17482 -0.17371 1.51075 D272 -0.49853 -0.00015 0.00117 -0.16269 -0.16151 -0.66004 D273 -1.07746 -0.00008 0.00049 -0.01636 -0.01591 -1.09337 D274 3.12177 -0.00012 0.00018 -0.01116 -0.01102 3.11075 D275 1.03072 -0.00003 0.00039 -0.01237 -0.01202 1.01870 D276 3.12401 0.00009 0.00174 -0.03963 -0.03788 3.08613 D277 1.04006 0.00004 0.00143 -0.03443 -0.03299 1.00706 D278 -1.05099 0.00013 0.00165 -0.03565 -0.03399 -1.08498 D279 1.09554 -0.00006 0.00133 -0.03631 -0.03494 1.06059 D280 -0.98842 -0.00010 0.00102 -0.03111 -0.03006 -1.01847 D281 -3.07947 -0.00001 0.00123 -0.03232 -0.03105 -3.11052 D282 -0.98007 -0.00003 0.00172 0.05750 0.05926 -0.92082 D283 -3.07728 -0.00001 0.00198 0.04831 0.05030 -3.02698 D284 1.11674 -0.00004 0.00178 0.05488 0.05666 1.17339 D285 1.08875 0.00011 0.00028 0.08479 0.08509 1.17384 D286 -1.00845 0.00013 0.00055 0.07560 0.07613 -0.93232 D287 -3.09762 0.00010 0.00034 0.08216 0.08249 -3.01513 D288 3.11472 0.00003 0.00042 0.08017 0.08059 -3.08788 D289 1.01751 0.00006 0.00069 0.07098 0.07164 1.08915 D290 -1.07166 0.00002 0.00048 0.07755 0.07799 -0.99367 D291 -1.11371 -0.00014 0.00240 0.00776 0.01015 -1.10356 D292 3.07618 -0.00016 0.00204 0.01164 0.01368 3.08986 D293 0.97269 -0.00022 0.00247 0.01018 0.01265 0.98535 D294 3.13876 -0.00009 0.00203 0.00498 0.00700 -3.13743 D295 1.04546 -0.00011 0.00167 0.00887 0.01053 1.05599 D296 -1.05803 -0.00017 0.00210 0.00740 0.00951 -1.04852 D297 1.11045 0.00023 0.00195 0.00005 0.00200 1.11245 D298 -0.98284 0.00021 0.00159 0.00393 0.00553 -0.97732 D299 -3.08633 0.00015 0.00201 0.00247 0.00450 -3.08183 D300 -0.92440 -0.00019 -0.00061 -0.01619 -0.01679 -0.94120 D301 -3.02123 -0.00015 -0.00053 -0.01271 -0.01323 -3.03446 D302 1.18840 -0.00010 -0.00106 -0.01025 -0.01130 1.17710 D303 1.15217 0.00014 0.00020 -0.01464 -0.01444 1.13773 D304 -0.94465 0.00017 0.00028 -0.01116 -0.01088 -0.95553 D305 -3.01821 0.00022 -0.00025 -0.00870 -0.00895 -3.02716 D306 -3.09950 0.00018 0.00017 -0.00862 -0.00846 -3.10796 D307 1.08686 0.00021 0.00025 -0.00514 -0.00490 1.08196 D308 -0.98670 0.00026 -0.00028 -0.00268 -0.00297 -0.98966 Item Value Threshold Converged? Maximum Force 0.003187 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 2.871652 0.001800 NO RMS Displacement 0.734184 0.001200 NO Predicted change in Energy=-1.132590D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 01:16:18 2017, MaxMem= 2147483648 cpu: 121.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.58D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 2.005547 -0.217020 0.894689 2 33 0 -2.050663 0.135183 1.046448 3 32 0 -0.086062 -0.164877 -0.442675 4 6 0 3.176485 -1.738543 0.310925 5 6 0 2.647547 -2.971923 -0.148289 6 6 0 3.522187 -3.932990 -0.678281 7 1 0 3.109079 -4.857688 -1.076529 8 6 0 4.896723 -3.730408 -0.687228 9 1 0 5.562957 -4.484692 -1.103389 10 6 0 5.415554 -2.568447 -0.118979 11 1 0 6.493555 -2.440965 -0.071331 12 6 0 4.584752 -1.563330 0.403722 13 6 0 1.163551 -3.328107 -0.116078 14 1 0 0.622775 -2.532707 0.404827 15 6 0 0.903092 -4.623755 0.684736 16 1 0 1.329333 -5.496933 0.174796 17 1 0 -0.178227 -4.784259 0.793648 18 1 0 1.351170 -4.561013 1.684519 19 6 0 0.566043 -3.421064 -1.530188 20 1 0 0.712414 -2.479954 -2.078438 21 1 0 -0.512436 -3.621584 -1.469678 22 1 0 1.042400 -4.228675 -2.103579 23 6 0 5.250735 -0.369172 1.105002 24 1 0 4.484929 0.282376 1.539147 25 6 0 6.103021 0.485676 0.143319 26 1 0 6.840641 -0.134442 -0.383032 27 1 0 6.654405 1.250263 0.707756 28 1 0 5.476323 0.992638 -0.593755 29 6 0 6.122269 -0.846753 2.284591 30 1 0 5.528570 -1.416921 3.010470 31 1 0 6.567590 0.017846 2.795839 32 1 0 6.937199 -1.489498 1.929179 33 6 0 2.881431 1.258903 -0.149381 34 6 0 2.902250 1.283430 -1.570415 35 6 0 3.238340 2.489146 -2.203159 36 1 0 3.269518 2.526299 -3.289507 37 6 0 3.552232 3.636058 -1.477224 38 1 0 3.781320 4.566793 -1.994251 39 6 0 3.625119 3.567992 -0.089564 40 1 0 3.911339 4.450242 0.476909 41 6 0 3.334195 2.375185 0.587574 42 6 0 2.685462 0.069738 -2.475036 43 1 0 2.355900 -0.771657 -1.865999 44 6 0 4.029793 -0.367186 -3.106069 45 1 0 4.421338 0.415896 -3.768279 46 1 0 3.881897 -1.275597 -3.703694 47 1 0 4.780724 -0.580270 -2.335841 48 6 0 1.611223 0.303521 -3.555619 49 1 0 0.661938 0.616045 -3.101729 50 1 0 1.450386 -0.628559 -4.115210 51 1 0 1.909541 1.078948 -4.273826 52 6 0 3.531637 2.314895 2.099625 53 1 0 3.712009 1.264583 2.371801 54 6 0 2.241947 2.760210 2.811212 55 1 0 1.895470 3.707899 2.384152 56 1 0 2.406977 2.890876 3.890162 57 1 0 1.456946 2.006513 2.661103 58 6 0 4.762000 3.104357 2.587868 59 1 0 5.637332 2.845747 1.975880 60 1 0 4.963986 2.836096 3.632679 61 1 0 4.629665 4.193320 2.550453 62 6 0 -3.071661 1.769561 0.460693 63 6 0 -2.424028 2.959015 0.040481 64 6 0 -3.199058 3.995111 -0.499172 65 1 0 -2.702293 4.893937 -0.858701 66 6 0 -4.587926 3.902142 -0.564529 67 1 0 -5.172296 4.709353 -1.003012 68 6 0 -5.222779 2.781710 -0.034374 69 1 0 -6.310212 2.727467 -0.028298 70 6 0 -4.488251 1.714508 0.502823 71 6 0 -0.916733 3.181935 0.158217 72 1 0 -0.489695 2.368524 0.757081 73 6 0 -0.576955 4.508267 0.876766 74 1 0 -0.927349 5.363458 0.283688 75 1 0 0.509754 4.594253 0.990098 76 1 0 -1.044783 4.569933 1.866394 77 6 0 -0.217288 3.153950 -1.212463 78 1 0 -0.542615 2.288285 -1.803025 79 1 0 0.869830 3.083970 -1.082142 80 1 0 -0.461324 4.067387 -1.772385 81 6 0 -5.275659 0.581371 1.160776 82 1 0 -4.564358 -0.147490 1.560122 83 6 0 -3.049193 -1.234628 -0.047671 84 6 0 -3.319602 -1.078336 -1.431753 85 6 0 -4.044816 -2.089282 -2.087541 86 1 0 -4.261812 -1.969314 -3.147545 87 6 0 -4.484772 -3.225434 -1.418441 88 1 0 -5.047414 -3.991996 -1.949416 89 6 0 -4.191515 -3.382141 -0.064586 90 1 0 -4.514039 -4.282383 0.452421 91 6 0 -3.476659 -2.403716 0.636063 92 6 0 -2.854951 0.089724 -2.305244 93 1 0 -2.337433 0.833550 -1.693667 94 6 0 -4.039737 0.811368 -2.976666 95 1 0 -4.574952 0.131320 -3.655668 96 1 0 -3.670414 1.659732 -3.567646 97 1 0 -4.743516 1.190611 -2.229750 98 6 0 -1.853189 -0.397553 -3.375607 99 1 0 -1.024707 -0.963695 -2.927857 100 1 0 -1.435735 0.459892 -3.921427 101 1 0 -2.353940 -1.052922 -4.102143 102 6 0 -3.107626 -2.650675 2.097504 103 1 0 -2.949031 -1.667629 2.568258 104 6 0 -1.772726 -3.424998 2.172606 105 1 0 -1.882571 -4.415660 1.708610 106 1 0 -1.471281 -3.561781 3.220281 107 1 0 -0.967923 -2.895445 1.645721 108 6 0 -4.189035 -3.379603 2.917943 109 1 0 -5.159787 -2.870308 2.855944 110 1 0 -3.883922 -3.413914 3.971441 111 1 0 -4.321321 -4.415844 2.579007 112 6 0 -6.187347 -0.176033 0.175853 113 1 0 -6.744167 -0.960242 0.707151 114 1 0 -5.600766 -0.644949 -0.619839 115 1 0 -6.916248 0.507264 -0.282474 116 6 0 -6.085620 1.118493 2.362387 117 1 0 -5.433915 1.642974 3.073129 118 1 0 -6.577949 0.286809 2.885331 119 1 0 -6.860735 1.821419 2.030401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0772559 0.0420267 0.0351601 Leave Link 202 at Sun Oct 8 01:16:19 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10995.2690498739 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3445349829 Hartrees. Nuclear repulsion after empirical dispersion term = 10994.9245148910 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 01:16:19 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.86D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.92D-07 NDBF= 7492 NBFD= 7492 NRank= 7417 NBFDU= 7417 S*AI*S= 14.8303450608 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1527 1528 1528 1528 1528 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 01:24:07 2017, MaxMem= 2147483648 cpu: 3664.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 01:24:07 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998550 -0.018874 -0.013640 0.048533 Ang= -6.17 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0086 S= 1.0029 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.22882603614 Leave Link 401 at Sun Oct 8 01:24:50 2017, MaxMem= 2147483648 cpu: 338.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8419.89303394592 DIIS: error= 1.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8419.89303394592 IErMin= 1 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D+00 BMatP= 3.35D+00 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.07D-03 MaxDP=1.16D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.07D-03 CP: 9.83D-01 E= -8419.44851370004 Delta-E= 0.444520245874 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8419.89303394592 IErMin= 1 ErrMin= 1.13D-02 ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D+01 BMatP= 3.35D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D+00 0.178D+00 Coeff: 0.822D+00 0.178D+00 Gap= 0.101 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.79D-03 MaxDP=1.04D+00 DE= 4.45D-01 OVMax= 4.01D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 6.91D-04 CP: 9.85D-01 4.17D-01 E= -8421.03137487696 Delta-E= -1.582861176918 Rises=F Damp=F DIIS: error= 5.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.03137487696 IErMin= 3 ErrMin= 5.13D-03 ErrMax= 5.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.59D-01 BMatP= 3.35D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-01 0.125D+00 0.796D+00 Coeff: 0.793D-01 0.125D+00 0.796D+00 Gap= 0.100 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.15D-04 MaxDP=9.54D-02 DE=-1.58D+00 OVMax= 1.85D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.52D-04 CP: 9.80D-01 6.05D-01 5.44D-01 E= -8420.97180122701 Delta-E= 0.059573649949 Rises=F Damp=F DIIS: error= 7.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.03137487696 IErMin= 3 ErrMin= 5.13D-03 ErrMax= 7.80D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.91D-01 BMatP= 6.59D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-02 0.404D-01 0.552D+00 0.398D+00 Coeff: 0.907D-02 0.404D-01 0.552D+00 0.398D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.81D-04 MaxDP=7.42D-02 DE= 5.96D-02 OVMax= 1.65D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 9.84D-01 5.38D-01 7.42D-01 1.21D-01 E= -8421.15936999494 Delta-E= -0.187568767931 Rises=F Damp=F DIIS: error= 3.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.15936999494 IErMin= 5 ErrMin= 3.70D-03 ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-01 BMatP= 6.59D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03 0.852D-02 0.318D+00 0.315D+00 0.358D+00 Coeff: 0.106D-03 0.852D-02 0.318D+00 0.315D+00 0.358D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=4.41D-02 DE=-1.88D-01 OVMax= 7.66D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 5.84D-05 CP: 9.84D-01 5.22D-01 7.65D-01 3.29D-01 3.18D-01 E= -8421.20385860627 Delta-E= -0.044488611333 Rises=F Damp=F DIIS: error= 9.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20385860627 IErMin= 6 ErrMin= 9.31D-04 ErrMax= 9.31D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.81D-03 BMatP= 1.60D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.344D-02 0.174D+00 0.183D+00 0.242D+00 0.398D+00 Coeff: -0.330D-03 0.344D-02 0.174D+00 0.183D+00 0.242D+00 0.398D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=9.27D-03 DE=-4.45D-02 OVMax= 4.29D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 2.73D-05 CP: 9.83D-01 5.24D-01 7.58D-01 3.56D-01 4.29D-01 CP: 4.55D-01 E= -8421.20589154155 Delta-E= -0.002032935277 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20589154155 IErMin= 7 ErrMin= 4.34D-04 ErrMax= 4.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-03 BMatP= 8.81D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.913D-03 0.590D-01 0.664D-01 0.998D-01 0.297D+00 Coeff-Com: 0.477D+00 Coeff: -0.189D-03 0.913D-03 0.590D-01 0.664D-01 0.998D-01 0.297D+00 Coeff: 0.477D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=5.06D-03 DE=-2.03D-03 OVMax= 3.60D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 1.77D-05 CP: 9.83D-01 5.24D-01 7.58D-01 3.59D-01 4.06D-01 CP: 6.37D-01 2.70D-01 E= -8421.20603318112 Delta-E= -0.000141639564 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.20603318112 IErMin= 8 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-03 BMatP= 1.72D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04 0.617D-05 0.116D-01 0.160D-01 0.319D-01 0.171D+00 Coeff-Com: 0.439D+00 0.330D+00 Coeff: -0.749D-04 0.617D-05 0.116D-01 0.160D-01 0.319D-01 0.171D+00 Coeff: 0.439D+00 0.330D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.79D-03 DE=-1.42D-04 OVMax= 1.93D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 5.21D-06 CP: 9.83D-01 5.23D-01 7.60D-01 3.53D-01 4.18D-01 CP: 5.96D-01 6.20D-01 3.84D-01 E= -8421.20640791490 Delta-E= -0.000374733787 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.20640791490 IErMin= 9 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-05 BMatP= 1.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04-0.668D-04 0.690D-03 0.260D-02 0.879D-02 0.774D-01 Coeff-Com: 0.231D+00 0.214D+00 0.466D+00 Coeff: -0.201D-04-0.668D-04 0.690D-03 0.260D-02 0.879D-02 0.774D-01 Coeff: 0.231D+00 0.214D+00 0.466D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=4.12D-04 DE=-3.75D-04 OVMax= 2.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -8421.20792123868 Delta-E= -0.001513323776 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20792123868 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-05 BMatP= 5.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=4.12D-04 DE=-1.51D-03 OVMax= 2.56D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -8421.20790787285 Delta-E= 0.000013365832 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.20792123868 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.67D-05 BMatP= 5.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D+00 0.407D+00 Coeff: 0.593D+00 0.407D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=6.42D-04 DE= 1.34D-05 OVMax= 3.65D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 4.64D-06 CP: 1.00D+00 9.84D-01 E= -8421.20792179431 Delta-E= -0.000013921464 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.20792179431 IErMin= 1 ErrMin= 3.35D-05 ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-05 BMatP= 5.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-01 0.387D+00 0.570D+00 Coeff: 0.432D-01 0.387D+00 0.570D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.69D-04 DE=-1.39D-05 OVMax= 2.87D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.01D+00 5.28D-01 E= -8421.20793063978 Delta-E= -0.000008845465 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.20793063978 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-06 BMatP= 3.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.279D+00 0.445D+00 0.276D+00 Coeff: -0.104D-03 0.279D+00 0.445D+00 0.276D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.11D-04 DE=-8.85D-06 OVMax= 1.54D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.01D+00 6.43D-01 3.17D-01 E= -8421.20793279534 Delta-E= -0.000002155568 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.20793279534 IErMin= 5 ErrMin= 7.61D-06 ErrMax= 7.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.166D+00 0.270D+00 0.213D+00 0.355D+00 Coeff: -0.485D-02 0.166D+00 0.270D+00 0.213D+00 0.355D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=6.58D-05 DE=-2.16D-06 OVMax= 3.94D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.01D+00 6.18D-01 4.36D-01 6.67D-01 E= -8421.20793295578 Delta-E= -0.000000160435 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.20793295578 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.48D-08 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.590D-01 0.960D-01 0.919D-01 0.241D+00 0.515D+00 Coeff: -0.304D-02 0.590D-01 0.960D-01 0.919D-01 0.241D+00 0.515D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.56D-05 DE=-1.60D-07 OVMax= 8.97D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 1.01D+00 6.21D-01 4.18D-01 7.47D-01 CP: 8.02D-01 E= -8421.20793296485 Delta-E= -0.000000009069 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.20793296485 IErMin= 7 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.128D-01 0.210D-01 0.293D-01 0.116D+00 0.406D+00 Coeff-Com: 0.417D+00 Coeff: -0.138D-02 0.128D-01 0.210D-01 0.293D-01 0.116D+00 0.406D+00 Coeff: 0.417D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.14D-05 DE=-9.07D-09 OVMax= 3.06D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.01D+00 6.21D-01 4.32D-01 7.64D-01 CP: 8.81D-01 6.85D-01 E= -8421.20793296854 Delta-E= -0.000000003693 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.20793296854 IErMin= 8 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03-0.564D-02-0.893D-02-0.824D-03 0.284D-01 0.183D+00 Coeff-Com: 0.306D+00 0.499D+00 Coeff: -0.272D-03-0.564D-02-0.893D-02-0.824D-03 0.284D-01 0.183D+00 Coeff: 0.306D+00 0.499D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=5.97D-06 DE=-3.69D-09 OVMax= 1.02D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.01D+00 6.21D-01 4.34D-01 7.74D-01 CP: 9.18D-01 7.86D-01 9.02D-01 E= -8421.20793297011 Delta-E= -0.000000001572 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.20793297011 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.55D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-04-0.618D-02-0.984D-02-0.662D-02-0.643D-02 0.315D-01 Coeff-Com: 0.110D+00 0.327D+00 0.560D+00 Coeff: 0.671D-04-0.618D-02-0.984D-02-0.662D-02-0.643D-02 0.315D-01 Coeff: 0.110D+00 0.327D+00 0.560D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.86D-06 DE=-1.57D-09 OVMax= 4.71D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.01D+00 6.21D-01 4.35D-01 7.83D-01 CP: 9.26D-01 8.15D-01 9.99D-01 9.56D-01 E= -8421.20793296949 Delta-E= 0.000000000626 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.20793297011 IErMin=10 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.19D-11 BMatP= 4.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.265D-02-0.427D-02-0.401D-02-0.109D-01-0.228D-01 Coeff-Com: -0.619D-03 0.774D-01 0.328D+00 0.639D+00 Coeff: 0.119D-03-0.265D-02-0.427D-02-0.401D-02-0.109D-01-0.228D-01 Coeff: -0.619D-03 0.774D-01 0.328D+00 0.639D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.51D-06 DE= 6.26D-10 OVMax= 2.53D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 4.38D-09 CP: 1.00D+00 1.01D+00 6.21D-01 4.36D-01 7.84D-01 CP: 9.38D-01 8.29D-01 1.04D+00 1.12D+00 9.79D-01 E= -8421.20793296949 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.20793297011 IErMin=10 ErrMin= 8.79D-08 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.44D-11 BMatP= 8.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.472D-03-0.809D-03-0.135D-02-0.656D-02-0.248D-01 Coeff-Com: -0.267D-01-0.249D-01 0.101D+00 0.489D+00 0.495D+00 Coeff: 0.782D-04-0.472D-03-0.809D-03-0.135D-02-0.656D-02-0.248D-01 Coeff: -0.267D-01-0.249D-01 0.101D+00 0.489D+00 0.495D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=5.02D-07 DE=-7.28D-12 OVMax= 1.54D-06 SCF Done: E(UB97D) = -8421.20793297 A.U. after 20 cycles NFock= 20 Conv=0.32D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0070 S= 1.0023 = 0.000000000000E+00 KE= 8.403887228942D+03 PE=-4.199709559374D+04 EE= 1.417707591694D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0070, after 2.0000 Leave Link 502 at Sun Oct 8 01:45:22 2017, MaxMem= 2147483648 cpu: 9624.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 01:45:25 2017, MaxMem= 2147483648 cpu: 15.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 01:45:25 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 01:47:23 2017, MaxMem= 2147483648 cpu: 943.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.27111657D-01-2.12615616D-02-2.30277776D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.003586423 0.000787716 -0.000949931 2 33 -0.001411527 -0.001681752 -0.003970593 3 32 -0.002846408 -0.002035003 0.004119738 4 6 -0.000328464 0.002900619 0.002253047 5 6 0.001212618 -0.000263082 -0.002260458 6 6 0.001439448 0.000462354 0.000883259 7 1 0.000103993 0.000397001 0.000277923 8 6 -0.000623252 -0.001706184 0.000520599 9 1 -0.000022959 -0.000260248 0.000050802 10 6 0.000789595 -0.001754935 0.000517199 11 1 -0.001153882 -0.001631209 0.000528395 12 6 0.001284294 -0.000220032 -0.000523425 13 6 -0.002801629 0.002376691 0.000909092 14 1 -0.000390005 -0.000462276 0.000632523 15 6 -0.000647482 0.000482274 -0.002495667 16 1 -0.000997728 -0.000019124 -0.000339878 17 1 -0.006123767 -0.000968942 -0.002686380 18 1 0.000473952 0.000033573 0.000269321 19 6 0.000462221 0.000537897 -0.000547231 20 1 -0.000090477 0.001018974 0.000127012 21 1 0.000067434 -0.000450619 -0.000638845 22 1 -0.000129856 -0.000002813 0.000456201 23 6 -0.005523230 0.001924333 -0.003282763 24 1 -0.009391293 0.007269488 -0.006646967 25 6 0.000315360 0.000244085 0.000450280 26 1 -0.000206348 0.000673736 0.000040661 27 1 0.000462039 0.000040184 0.000181909 28 1 -0.000018193 0.000271714 -0.001666577 29 6 0.000145669 0.001550094 0.000562236 30 1 -0.000007611 0.000465444 0.000060439 31 1 0.000300318 -0.000030150 -0.000084729 32 1 -0.000548863 0.000029263 0.000520195 33 6 0.001643759 0.002804709 -0.003780559 34 6 -0.001325724 -0.002343034 0.000216687 35 6 -0.002380469 -0.001092981 -0.000444924 36 1 0.000671936 0.000721228 -0.000802426 37 6 -0.001104283 -0.000138526 -0.000624546 38 1 0.000481827 0.000151531 0.000058546 39 6 0.000253315 0.000130304 0.000404484 40 1 -0.001294795 -0.000609061 0.000595601 41 6 0.000273525 -0.001134715 0.000052425 42 6 -0.000740451 -0.001015156 0.001871959 43 1 0.001408403 0.001462142 0.001980268 44 6 0.001370840 -0.000273426 0.000078279 45 1 0.000183679 -0.000911097 0.000012368 46 1 0.000062115 0.000913130 -0.000267630 47 1 0.001333219 0.000341968 0.000220177 48 6 -0.001007246 -0.000785082 0.000459423 49 1 -0.002246224 0.000200849 -0.000943210 50 1 0.001406188 -0.000290254 0.000171208 51 1 -0.001321685 -0.000488745 0.000470134 52 6 0.007642867 -0.004783216 0.001653676 53 1 0.006134809 -0.005313706 0.003721048 54 6 0.000290232 0.000009581 0.000805495 55 1 0.001109287 -0.001123046 0.002232791 56 1 0.000249457 0.000642104 -0.000023972 57 1 0.001407955 -0.001720325 0.000851734 58 6 -0.002499851 0.002304428 -0.000716312 59 1 0.000152566 -0.000788878 0.001847683 60 1 -0.000628154 -0.000357219 0.000280231 61 1 0.002174692 0.000883469 -0.001516564 62 6 -0.000095433 -0.001111272 0.002236994 63 6 -0.001587488 -0.000512777 0.000988874 64 6 0.000542320 0.000271170 0.000267309 65 1 -0.000047902 -0.000133903 -0.000159292 66 6 -0.000150786 0.000383790 -0.000417330 67 1 0.000206787 -0.000217920 0.000225498 68 6 -0.000078563 -0.000262771 -0.000014608 69 1 0.000015973 -0.000013787 0.000188823 70 6 0.000206293 0.001292313 -0.001795954 71 6 0.000386406 -0.000978199 0.000325994 72 1 0.000461174 -0.000860651 0.000999207 73 6 0.001233550 0.002179157 -0.001210947 74 1 -0.000677627 -0.000543565 0.000438676 75 1 -0.000286431 -0.000523544 -0.000381613 76 1 -0.000198077 0.001047916 0.000824255 77 6 0.000408020 0.000343681 -0.000712670 78 1 -0.000093047 -0.001080047 -0.000683844 79 1 0.001934910 -0.000865941 -0.000930897 80 1 -0.000410219 -0.000363764 -0.001100584 81 6 0.001026753 0.000525914 0.000681039 82 1 0.001180672 0.000030540 0.001605392 83 6 -0.000592092 0.001255569 -0.000958879 84 6 -0.001781252 0.000672006 -0.000379256 85 6 -0.001399639 -0.001069916 -0.000274064 86 1 -0.000215047 0.000563869 0.000191475 87 6 -0.000250870 0.000687841 0.000018198 88 1 0.000013540 -0.000069749 -0.000003051 89 6 -0.000665497 0.000094498 -0.000444581 90 1 0.000500434 0.000346387 0.000317251 91 6 -0.000859994 -0.001318303 0.000036687 92 6 -0.000163702 0.000830448 0.000146494 93 1 0.001387612 0.001645979 0.000589472 94 6 0.000002495 -0.000147220 -0.000728039 95 1 0.000060550 -0.001019459 0.000637771 96 1 0.000002436 -0.000266708 -0.000113492 97 1 -0.000065636 -0.000049278 0.000363006 98 6 0.001875080 0.001843516 -0.001778823 99 1 0.001622564 -0.000236078 -0.001061767 100 1 0.000133237 0.000697700 0.000472329 101 1 -0.000072985 0.000161511 0.000158951 102 6 0.000917571 0.001854881 -0.000003130 103 1 -0.000315876 0.002202206 0.000362894 104 6 0.003403765 -0.002592950 0.001247227 105 1 0.002970308 -0.000650019 0.001795959 106 1 -0.000761044 0.000392972 -0.000081672 107 1 0.003372320 0.000540557 0.001586246 108 6 0.000309890 -0.000777002 -0.000588715 109 1 -0.000216249 -0.000284066 -0.000805512 110 1 -0.000157219 0.000166196 0.000423381 111 1 0.000088067 0.000085706 0.000076401 112 6 0.000902464 -0.001046455 0.000089442 113 1 -0.000062248 -0.000328389 -0.000017065 114 1 0.002686715 -0.000115752 0.001476521 115 1 0.000073722 -0.000151804 0.000410129 116 6 -0.000786708 0.000036962 -0.000380841 117 1 -0.000159914 -0.000038661 -0.000016487 118 1 0.000147403 0.000088107 -0.000203341 119 1 0.000169182 0.000012509 -0.000066903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391293 RMS 0.001538387 Leave Link 716 at Sun Oct 8 01:47:23 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034024170 RMS 0.004808735 Search for a local minimum. Step number 72 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48087D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 64 63 66 65 68 67 70 72 71 DE= 1.87D-02 DEPred=-1.13D-03 R=-1.65D+01 Trust test=-1.65D+01 RLast= 1.75D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81918. Iteration 1 RMS(Cart)= 0.45674712 RMS(Int)= 0.02290396 Iteration 2 RMS(Cart)= 0.17578897 RMS(Int)= 0.00243013 Iteration 3 RMS(Cart)= 0.00710949 RMS(Int)= 0.00004852 Iteration 4 RMS(Cart)= 0.00001363 RMS(Int)= 0.00004771 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004771 ITry= 1 IFail=0 DXMaxC= 2.37D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69249 0.00702 0.03208 0.00000 0.03208 4.72457 R2 3.79214 0.02785 -0.00333 0.00000 -0.00333 3.78882 R3 3.79624 0.00374 -0.00465 0.00000 -0.00465 3.79158 R4 4.69291 0.01170 0.02478 0.00000 0.02478 4.71769 R5 3.80616 0.00619 -0.00262 0.00000 -0.00262 3.80354 R6 3.81263 0.00598 -0.00452 0.00000 -0.00452 3.80812 R7 2.68040 0.01145 -0.00129 0.00000 -0.00128 2.67912 R8 2.68748 0.01447 -0.00147 0.00000 -0.00147 2.68602 R9 2.65205 0.00021 -0.00237 0.00000 -0.00237 2.64967 R10 2.88463 -0.00726 -0.00131 0.00000 -0.00131 2.88332 R11 2.05653 0.00027 0.00034 0.00000 0.00034 2.05687 R12 2.62561 -0.00543 0.00440 0.00000 0.00440 2.63001 R13 2.05798 -0.00012 -0.00016 0.00000 -0.00016 2.05782 R14 2.63361 -0.00912 -0.00268 0.00000 -0.00269 2.63092 R15 2.05330 0.00177 0.00272 0.00000 0.00272 2.05602 R16 2.65485 -0.00423 -0.00286 0.00000 -0.00286 2.65200 R17 2.90388 -0.01318 -0.00933 0.00000 -0.00933 2.89455 R18 2.06702 0.00027 0.00302 0.00000 0.00302 2.07004 R19 2.92013 -0.00225 -0.00403 0.00000 -0.00403 2.91609 R20 2.90635 0.00085 0.00520 0.00000 0.00520 2.91155 R21 2.07368 0.00077 0.00111 0.00000 0.00111 2.07478 R22 2.07601 -0.00610 -0.00017 0.00000 -0.00017 2.07584 R23 2.07378 0.00007 0.00008 0.00000 0.00008 2.07385 R24 2.07671 -0.00095 -0.00302 0.00000 -0.00302 2.07369 R25 2.07611 -0.00019 -0.00010 0.00000 -0.00010 2.07601 R26 2.07692 -0.00016 -0.00020 0.00000 -0.00020 2.07672 R27 2.06962 -0.01309 -0.00123 0.00000 -0.00123 2.06839 R28 2.91655 -0.00047 -0.00469 0.00000 -0.00469 2.91185 R29 2.91477 0.00113 -0.00053 0.00000 -0.00053 2.91423 R30 2.07498 0.00036 0.00155 0.00000 0.00155 2.07653 R31 2.07630 -0.00005 -0.00079 0.00000 -0.00079 2.07551 R32 2.06408 0.00104 0.00312 0.00000 0.00312 2.06719 R33 2.07394 0.00035 0.00008 0.00000 0.00008 2.07403 R34 2.07631 -0.00006 0.00018 0.00000 0.00018 2.07649 R35 2.07315 0.00033 0.00086 0.00000 0.00086 2.07401 R36 2.68605 -0.00191 -0.00298 0.00000 -0.00295 2.68310 R37 2.66859 0.01681 0.00326 0.00000 0.00331 2.67190 R38 2.65039 -0.00102 -0.00052 0.00000 -0.00055 2.64984 R39 2.88973 -0.00317 -0.00326 0.00000 -0.00326 2.88646 R40 2.05494 0.00074 0.00178 0.00000 0.00178 2.05672 R41 2.63271 -0.00266 0.00105 0.00000 0.00100 2.63370 R42 2.05804 -0.00013 -0.00015 0.00000 -0.00015 2.05788 R43 2.62906 -0.00017 0.00130 0.00000 0.00127 2.63033 R44 2.05379 0.00081 0.00176 0.00000 0.00176 2.05556 R45 2.64962 0.00190 0.00053 0.00000 0.00055 2.65018 R46 2.88387 0.00681 0.00464 0.00000 0.00464 2.88851 R47 2.05927 0.00236 0.00064 0.00000 0.00064 2.05990 R48 2.92531 -0.00272 -0.00883 0.00000 -0.00883 2.91648 R49 2.91306 -0.00244 -0.00220 0.00000 -0.00220 2.91086 R50 2.07444 0.00070 0.00164 0.00000 0.00164 2.07608 R51 2.07374 0.00089 0.00125 0.00000 0.00125 2.07500 R52 2.07229 -0.00080 -0.00329 0.00000 -0.00329 2.06900 R53 2.07425 -0.00243 -0.00061 0.00000 -0.00061 2.07365 R54 2.07680 -0.00053 -0.00046 0.00000 -0.00046 2.07633 R55 2.07535 0.00012 0.00005 0.00000 0.00005 2.07540 R56 2.07850 -0.00651 -0.00319 0.00000 -0.00319 2.07531 R57 2.90795 0.00447 0.00359 0.00000 0.00359 2.91153 R58 2.91253 -0.00107 -0.00001 0.00000 -0.00001 2.91252 R59 2.07056 0.00061 0.00386 0.00000 0.00386 2.07442 R60 2.07736 -0.00014 -0.00073 0.00000 -0.00073 2.07663 R61 2.07596 -0.00100 -0.00198 0.00000 -0.00198 2.07398 R62 2.07665 -0.00111 -0.00278 0.00000 -0.00278 2.07387 R63 2.07388 0.00036 0.00122 0.00000 0.00122 2.07509 R64 2.07419 0.00017 0.00112 0.00000 0.00112 2.07530 R65 2.67969 0.00470 -0.00100 0.00000 -0.00100 2.67868 R66 2.68017 0.00775 0.00497 0.00000 0.00497 2.68514 R67 2.64925 0.00044 0.00151 0.00000 0.00151 2.65077 R68 2.88794 -0.00190 -0.00395 0.00000 -0.00395 2.88399 R69 2.05618 0.00018 0.00041 0.00000 0.00041 2.05659 R70 2.63335 -0.00251 -0.00277 0.00000 -0.00277 2.63058 R71 2.05741 0.00018 0.00035 0.00000 0.00035 2.05776 R72 2.63172 -0.00289 -0.00091 0.00000 -0.00091 2.63081 R73 2.05754 0.00001 -0.00005 0.00000 -0.00005 2.05748 R74 2.65036 -0.00021 -0.00028 0.00000 -0.00028 2.65008 R75 2.88882 0.00190 0.00034 0.00000 0.00034 2.88916 R76 2.07236 -0.00025 -0.00060 0.00000 -0.00060 2.07176 R77 2.92201 -0.00204 -0.00378 0.00000 -0.00378 2.91823 R78 2.90844 0.00252 -0.00087 0.00000 -0.00087 2.90757 R79 2.07515 -0.00026 0.00084 0.00000 0.00084 2.07598 R80 2.07110 0.00043 0.00014 0.00000 0.00014 2.07124 R81 2.07184 0.00076 -0.00008 0.00000 -0.00008 2.07176 R82 2.07352 -0.00052 -0.00051 0.00000 -0.00051 2.07301 R83 2.07328 -0.00175 0.00042 0.00000 0.00042 2.07371 R84 2.07649 0.00062 -0.00004 0.00000 -0.00004 2.07645 R85 2.06721 -0.00039 -0.00035 0.00000 -0.00035 2.06686 R86 2.91221 -0.00090 -0.00159 0.00000 -0.00159 2.91062 R87 2.92047 -0.00091 -0.00224 0.00000 -0.00224 2.91823 R88 2.68130 0.00351 -0.00540 0.00000 -0.00540 2.67591 R89 2.68380 0.00365 -0.00219 0.00000 -0.00219 2.68161 R90 2.65774 -0.00025 -0.00248 0.00000 -0.00247 2.65527 R91 2.89273 -0.00234 -0.00637 0.00000 -0.00637 2.88636 R92 2.05719 -0.00027 0.00044 0.00000 0.00044 2.05763 R93 2.62672 -0.00109 0.00071 0.00000 0.00071 2.62743 R94 2.05808 -0.00005 -0.00019 0.00000 -0.00019 2.05789 R95 2.63444 -0.00176 0.00044 0.00000 0.00044 2.63488 R96 2.05429 0.00046 0.00028 0.00000 0.00028 2.05458 R97 2.64510 0.00020 0.00149 0.00000 0.00149 2.64659 R98 2.88639 0.00125 0.00069 0.00000 0.00069 2.88707 R99 2.06589 -0.00127 -0.00361 0.00000 -0.00361 2.06228 R100 2.91244 0.00023 -0.00202 0.00000 -0.00202 2.91043 R101 2.91939 -0.00084 -0.00332 0.00000 -0.00332 2.91607 R102 2.07867 -0.00113 -0.00204 0.00000 -0.00204 2.07662 R103 2.07473 0.00029 0.00068 0.00000 0.00068 2.07540 R104 2.06751 0.00021 0.00112 0.00000 0.00112 2.06864 R105 2.07645 -0.00192 0.00050 0.00000 0.00050 2.07694 R106 2.07646 -0.00085 0.00013 0.00000 0.00013 2.07659 R107 2.07708 -0.00001 -0.00104 0.00000 -0.00104 2.07604 R108 2.08140 -0.00183 -0.00145 0.00000 -0.00145 2.07995 R109 2.91972 -0.00904 0.00083 0.00000 0.00083 2.92055 R110 2.91159 -0.00100 -0.00501 0.00000 -0.00501 2.90658 R111 2.07764 -0.00194 -0.00079 0.00000 -0.00079 2.07685 R112 2.07629 0.00017 0.00024 0.00000 0.00024 2.07653 R113 2.07504 -0.00294 0.00030 0.00000 0.00030 2.07534 R114 2.07490 -0.00012 -0.00088 0.00000 -0.00088 2.07403 R115 2.07365 0.00044 0.00047 0.00000 0.00047 2.07412 R116 2.07541 0.00004 0.00061 0.00000 0.00061 2.07602 R117 2.07639 -0.00030 -0.00089 0.00000 -0.00089 2.07550 R118 2.06757 -0.00285 0.00056 0.00000 0.00056 2.06813 R119 2.07720 -0.00005 -0.00083 0.00000 -0.00083 2.07637 R120 2.07436 0.00008 0.00026 0.00000 0.00026 2.07462 R121 2.07660 0.00001 0.00006 0.00000 0.00006 2.07666 R122 2.07450 0.00016 0.00037 0.00000 0.00037 2.07488 A1 1.92917 0.00737 0.05142 0.00000 0.05141 1.98057 A2 1.64277 0.00630 -0.01699 0.00000 -0.01691 1.62586 A3 1.72284 -0.00041 0.01354 0.00000 0.01352 1.73636 A4 1.90147 -0.00012 0.08650 0.00000 0.08665 1.98812 A5 1.55511 0.02455 0.06130 0.00000 0.06165 1.61676 A6 1.71362 -0.00003 0.00214 0.00000 0.00271 1.71633 A7 1.92404 -0.00238 -0.15267 0.00000 -0.15267 1.77137 A8 2.13636 0.00960 0.00737 0.00000 0.00737 2.14373 A9 2.05490 0.01107 -0.00722 0.00000 -0.00722 2.04768 A10 2.09154 -0.02053 0.00011 0.00000 0.00012 2.09166 A11 2.07754 0.00545 -0.00199 0.00000 -0.00198 2.07556 A12 2.16349 0.02056 -0.00537 0.00000 -0.00537 2.15812 A13 2.04211 -0.02601 0.00739 0.00000 0.00739 2.04950 A14 2.07545 -0.00292 0.00037 0.00000 0.00037 2.07582 A15 2.11664 0.00552 0.00166 0.00000 0.00166 2.11830 A16 2.09101 -0.00260 -0.00204 0.00000 -0.00204 2.08897 A17 2.10214 0.00192 -0.00213 0.00000 -0.00213 2.10001 A18 2.07972 -0.00338 0.00166 0.00000 0.00166 2.08138 A19 2.10080 0.00144 0.00057 0.00000 0.00057 2.10137 A20 2.07722 -0.00008 0.00947 0.00000 0.00947 2.08670 A21 2.12710 0.00236 -0.00536 0.00000 -0.00536 2.12175 A22 2.07882 -0.00227 -0.00409 0.00000 -0.00409 2.07474 A23 2.06368 0.01060 0.00635 0.00000 0.00636 2.07004 A24 2.15878 0.01549 0.00919 0.00000 0.00920 2.16797 A25 2.05950 -0.02605 -0.01515 0.00000 -0.01515 2.04435 A26 1.89759 0.00200 -0.00171 0.00000 -0.00171 1.89588 A27 1.95028 -0.00694 0.00248 0.00000 0.00248 1.95276 A28 1.95238 0.00288 0.00052 0.00000 0.00053 1.95291 A29 1.85416 0.00389 -0.00201 0.00000 -0.00201 1.85214 A30 1.86476 -0.00132 0.00979 0.00000 0.00979 1.87455 A31 1.93943 -0.00013 -0.00871 0.00000 -0.00871 1.93072 A32 1.94001 -0.00109 0.00366 0.00000 0.00366 1.94367 A33 1.91748 0.00098 -0.00376 0.00000 -0.00376 1.91372 A34 1.93412 0.00041 0.00162 0.00000 0.00162 1.93574 A35 1.88824 -0.00073 -0.00336 0.00000 -0.00336 1.88488 A36 1.88627 0.00015 0.00132 0.00000 0.00132 1.88758 A37 1.89645 0.00026 0.00041 0.00000 0.00041 1.89686 A38 1.93393 0.00049 0.01181 0.00000 0.01181 1.94574 A39 1.91959 0.00099 0.00228 0.00000 0.00229 1.92188 A40 1.93448 -0.00089 -0.00817 0.00000 -0.00817 1.92631 A41 1.89076 -0.00065 -0.00246 0.00000 -0.00245 1.88831 A42 1.88733 0.00005 -0.00072 0.00000 -0.00072 1.88661 A43 1.89662 -0.00001 -0.00300 0.00000 -0.00300 1.89362 A44 1.91790 -0.00175 -0.01045 0.00000 -0.01044 1.90746 A45 1.96643 -0.00066 -0.00672 0.00000 -0.00671 1.95973 A46 1.93187 0.00000 0.00172 0.00000 0.00171 1.93358 A47 1.87930 0.00111 -0.00253 0.00000 -0.00251 1.87679 A48 1.85058 0.00016 0.00357 0.00000 0.00357 1.85415 A49 1.91346 0.00122 0.01464 0.00000 0.01464 1.92810 A50 1.93569 -0.00109 -0.00784 0.00000 -0.00784 1.92785 A51 1.92034 -0.00024 0.00058 0.00000 0.00058 1.92092 A52 1.93983 0.00091 0.00274 0.00000 0.00274 1.94257 A53 1.87773 0.00062 0.00616 0.00000 0.00616 1.88390 A54 1.90084 -0.00029 -0.00339 0.00000 -0.00339 1.89744 A55 1.88769 0.00012 0.00203 0.00000 0.00203 1.88972 A56 1.94015 -0.00016 -0.00280 0.00000 -0.00280 1.93735 A57 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0.00693 0.00000 0.00693 -3.10103 D307 1.08196 -0.00144 0.00401 0.00000 0.00401 1.08598 D308 -0.98966 -0.00164 0.00243 0.00000 0.00243 -0.98723 Item Value Threshold Converged? Maximum Force 0.034024 0.000450 NO RMS Force 0.004809 0.000300 NO Maximum Displacement 2.372239 0.001800 NO RMS Displacement 0.602222 0.001200 NO Predicted change in Energy=-1.286153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 01:47:35 2017, MaxMem= 2147483648 cpu: 84.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.32D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.929412 -0.323075 0.816247 2 33 0 -1.918350 0.082801 0.801520 3 32 0 -0.022797 -0.422541 -0.742494 4 6 0 3.422799 -1.559726 0.306014 5 6 0 3.206939 -2.788874 -0.366705 6 6 0 4.316202 -3.524301 -0.807951 7 1 0 4.150171 -4.449016 -1.357548 8 6 0 5.616161 -3.104322 -0.542121 9 1 0 6.465345 -3.686283 -0.897118 10 6 0 5.817936 -1.953008 0.214218 11 1 0 6.830983 -1.649302 0.469631 12 6 0 4.742510 -1.171319 0.663536 13 6 0 1.823349 -3.368541 -0.645453 14 1 0 1.077718 -2.762878 -0.119004 15 6 0 1.678357 -4.802099 -0.093060 16 1 0 2.334133 -5.503906 -0.624918 17 1 0 0.642013 -5.143636 -0.219607 18 1 0 1.932602 -4.838290 0.973905 19 6 0 1.474732 -3.327228 -2.145650 20 1 0 1.514950 -2.303795 -2.539538 21 1 0 0.461049 -3.717965 -2.308871 22 1 0 2.181965 -3.941960 -2.719776 23 6 0 5.074997 0.023524 1.562425 24 1 0 4.145251 0.498212 1.891470 25 6 0 5.907712 1.092626 0.828982 26 1 0 6.859764 0.667035 0.482654 27 1 0 6.136381 1.924117 1.509145 28 1 0 5.368044 1.493786 -0.033847 29 6 0 5.799226 -0.439616 2.842741 30 1 0 5.200861 -1.181786 3.386536 31 1 0 5.978504 0.420097 3.503182 32 1 0 6.770047 -0.891773 2.602733 33 6 0 2.623102 1.380994 0.015835 34 6 0 2.970156 1.496783 -1.356053 35 6 0 3.346206 2.755974 -1.845224 36 1 0 3.622808 2.851043 -2.893557 37 6 0 3.375072 3.880624 -1.022596 38 1 0 3.658057 4.850590 -1.428764 39 6 0 3.043786 3.752110 0.323196 40 1 0 3.067181 4.625519 0.971129 41 6 0 2.680894 2.510346 0.864577 42 6 0 2.994262 0.334351 -2.346648 43 1 0 2.607787 -0.556639 -1.851685 44 6 0 4.440287 0.010951 -2.778279 45 1 0 4.887211 0.868514 -3.299619 46 1 0 4.445236 -0.848581 -3.461562 47 1 0 5.062236 -0.235628 -1.911612 48 6 0 2.098429 0.586358 -3.574119 49 1 0 1.056382 0.747406 -3.270266 50 1 0 2.139108 -0.283620 -4.243995 51 1 0 2.430112 1.465175 -4.143177 52 6 0 2.371189 2.439679 2.359737 53 1 0 2.346995 1.383108 2.658284 54 6 0 0.973774 3.019870 2.650289 55 1 0 0.923349 4.067627 2.326733 56 1 0 0.748988 2.971703 3.724879 57 1 0 0.203561 2.455294 2.109417 58 6 0 3.454706 3.117679 3.220969 59 1 0 4.441923 2.691379 3.001756 60 1 0 3.231389 2.963884 4.285057 61 1 0 3.504270 4.200144 3.042460 62 6 0 -3.059293 1.632811 0.212566 63 6 0 -2.545873 2.743087 -0.503667 64 6 0 -3.443171 3.693709 -1.012401 65 1 0 -3.052147 4.527487 -1.592329 66 6 0 -4.811668 3.600549 -0.775085 67 1 0 -5.493379 4.343549 -1.186138 68 6 0 -5.294044 2.570316 0.027447 69 1 0 -6.354936 2.523896 0.267823 70 6 0 -4.439504 1.587310 0.547141 71 6 0 -1.059249 2.988998 -0.745718 72 1 0 -0.479002 2.269928 -0.155639 73 6 0 -0.631992 4.399641 -0.284975 74 1 0 -1.082476 5.170920 -0.924531 75 1 0 0.458458 4.491065 -0.347347 76 1 0 -0.940537 4.593359 0.749049 77 6 0 -0.676771 2.790280 -2.222731 78 1 0 -0.901735 1.770388 -2.558293 79 1 0 0.397972 2.965967 -2.357856 80 1 0 -1.234066 3.494180 -2.856238 81 6 0 -5.059343 0.572567 1.508163 82 1 0 -4.275358 -0.097399 1.872540 83 6 0 -3.046545 -1.410785 0.055010 84 6 0 -3.496906 -1.422798 -1.287439 85 6 0 -4.312423 -2.485506 -1.711596 86 1 0 -4.667145 -2.494524 -2.741006 87 6 0 -4.664583 -3.520061 -0.852051 88 1 0 -5.301155 -4.331658 -1.201314 89 6 0 -4.186913 -3.518052 0.457894 90 1 0 -4.450445 -4.337472 1.122110 91 6 0 -3.378611 -2.476729 0.930904 92 6 0 -3.120176 -0.384016 -2.341931 93 1 0 -2.487335 0.377493 -1.883045 94 6 0 -4.353042 0.344922 -2.908234 95 1 0 -5.027457 -0.362395 -3.410680 96 1 0 -4.035906 1.095886 -3.644197 97 1 0 -4.905860 0.852629 -2.111404 98 6 0 -2.298258 -1.031111 -3.476362 99 1 0 -1.410131 -1.542310 -3.079041 100 1 0 -1.969833 -0.261804 -4.188997 101 1 0 -2.898684 -1.770624 -4.023641 102 6 0 -2.816683 -2.546752 2.349856 103 1 0 -2.724594 -1.514021 2.719237 104 6 0 -1.394757 -3.151394 2.317210 105 1 0 -1.436312 -4.188005 1.954497 106 1 0 -0.951353 -3.149462 3.322629 107 1 0 -0.737513 -2.582571 1.645972 108 6 0 -3.700728 -3.305708 3.353942 109 1 0 -4.726772 -2.916152 3.360860 110 1 0 -3.281011 -3.201291 4.362706 111 1 0 -3.742084 -4.379053 3.123510 112 6 0 -6.132165 -0.304313 0.835520 113 1 0 -6.543999 -1.017527 1.562155 114 1 0 -5.709661 -0.868260 -0.001848 115 1 0 -6.958681 0.315333 0.461083 116 6 0 -5.631257 1.290340 2.750119 117 1 0 -4.859439 1.894262 3.244920 118 1 0 -6.013842 0.551563 3.468074 119 1 0 -6.458492 1.956551 2.471911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759372 0.0415993 0.0357393 Leave Link 202 at Sun Oct 8 01:47:35 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10962.4682634263 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3353821173 Hartrees. Nuclear repulsion after empirical dispersion term = 10962.1328813090 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 01:47:36 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.69D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.74D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8664702074 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 01:55:45 2017, MaxMem= 2147483648 cpu: 3805.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 01:55:45 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.002451 -0.002839 0.009772 Ang= -1.20 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999054 0.016434 0.010819 -0.038779 Ang= 4.98 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.81D-01 Max alpha theta= 12.279 degrees. Max beta theta= 12.268 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 01:56:13 2017, MaxMem= 2147483648 cpu: 225.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22384158832 DIIS: error= 4.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22384158832 IErMin= 1 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-03 BMatP= 7.68D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 393.652 Goal= None Shift= 0.000 Gap= 393.679 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=8.93D-03 OVMax= 6.61D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.56D-05 CP: 1.00D+00 E= -8421.22515458774 Delta-E= -0.001312999426 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22515458774 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 7.68D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.471D-01 0.953D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.470D-01 0.953D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.52D-03 DE=-1.31D-03 OVMax= 7.21D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 9.95D-01 E= -8421.22493973201 Delta-E= 0.000214855740 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22515458774 IErMin= 2 ErrMin= 1.25D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 2.56D-04 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: 0.246D-02 0.667D+00 0.330D+00 Coeff-En: 0.000D+00 0.749D+00 0.251D+00 Coeff: 0.919D-03 0.718D+00 0.281D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.26D-06 MaxDP=2.07D-03 DE= 2.15D-04 OVMax= 6.16D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.00D+00 4.30D-01 E= -8421.22521459274 Delta-E= -0.000274860733 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22521459274 IErMin= 4 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 2.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.442D+00 0.177D+00 0.381D+00 Coeff: -0.240D-03 0.442D+00 0.177D+00 0.381D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=7.57D-04 DE=-2.75D-04 OVMax= 4.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22669017382 Delta-E= -0.001475581081 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22669017382 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-05 BMatP= 5.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=7.57D-04 DE=-1.48D-03 OVMax= 9.64D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 E= -8421.22665807013 Delta-E= 0.000032103686 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22669017382 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 5.24D-05 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.661D+00 0.339D+00 Coeff-En: 0.788D+00 0.212D+00 Coeff: 0.725D+00 0.275D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=2.12D-03 DE= 3.21D-05 OVMax= 1.22D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.09D-06 CP: 1.00D+00 9.42D-01 E= -8421.22669374670 Delta-E= -0.000035676563 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22669374670 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 5.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-01 0.300D+00 0.651D+00 Coeff: 0.495D-01 0.300D+00 0.651D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=7.23D-04 DE=-3.57D-05 OVMax= 4.31D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 9.84D-01 6.74D-01 E= -8421.22670141127 Delta-E= -0.000007664577 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22670141127 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.199D+00 0.478D+00 0.324D+00 Coeff: -0.195D-02 0.199D+00 0.478D+00 0.324D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=1.49D-04 DE=-7.66D-06 OVMax= 5.81D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.13D-07 CP: 1.00D+00 9.85D-01 7.13D-01 6.50D-01 E= -8421.22670311385 Delta-E= -0.000001702574 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22670311385 IErMin= 5 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.112D+00 0.276D+00 0.221D+00 0.397D+00 Coeff: -0.568D-02 0.112D+00 0.276D+00 0.221D+00 0.397D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=9.76D-05 DE=-1.70D-06 OVMax= 1.50D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 9.87D-01 7.16D-01 6.77D-01 7.58D-01 E= -8421.22670319137 Delta-E= -0.000000077518 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22670319137 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.298D-01 0.746D-01 0.752D-01 0.297D+00 0.526D+00 Coeff: -0.300D-02 0.298D-01 0.746D-01 0.752D-01 0.297D+00 0.526D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.14D-05 DE=-7.75D-08 OVMax= 5.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.87D-01 7.20D-01 6.67D-01 8.05D-01 CP: 8.14D-01 E= -8421.22670320641 Delta-E= -0.000000015047 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22670320641 IErMin= 7 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03 0.291D-02 0.499D-02 0.139D-01 0.117D+00 0.308D+00 Coeff-Com: 0.554D+00 Coeff: -0.894D-03 0.291D-02 0.499D-02 0.139D-01 0.117D+00 0.308D+00 Coeff: 0.554D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=6.79D-06 DE=-1.50D-08 OVMax= 2.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 9.88D-01 7.18D-01 6.74D-01 8.17D-01 CP: 9.02D-01 9.57D-01 E= -8421.22670320731 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22670320731 IErMin= 8 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03-0.204D-02-0.729D-02-0.691D-03 0.382D-01 0.133D+00 Coeff-Com: 0.372D+00 0.467D+00 Coeff: -0.197D-03-0.204D-02-0.729D-02-0.691D-03 0.382D-01 0.133D+00 Coeff: 0.372D+00 0.467D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.77D-06 DE=-8.99D-10 OVMax= 1.19D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 9.88D-01 7.18D-01 6.77D-01 8.26D-01 CP: 9.03D-01 9.93D-01 8.25D-01 E= -8421.22670320838 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22670320838 IErMin= 9 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04-0.241D-02-0.757D-02-0.433D-02-0.117D-02 0.232D-01 Coeff-Com: 0.154D+00 0.385D+00 0.453D+00 Coeff: 0.606D-04-0.241D-02-0.757D-02-0.433D-02-0.117D-02 0.232D-01 Coeff: 0.154D+00 0.385D+00 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=1.94D-06 DE=-1.07D-09 OVMax= 3.83D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 9.88D-01 7.18D-01 6.79D-01 8.29D-01 CP: 9.07D-01 1.00D+00 9.24D-01 8.28D-01 E= -8421.22670320781 Delta-E= 0.000000000564 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22670320838 IErMin=10 ErrMin= 6.56D-08 ErrMax= 6.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-04-0.124D-02-0.398D-02-0.287D-02-0.831D-02-0.866D-02 Coeff-Com: 0.319D-01 0.163D+00 0.284D+00 0.546D+00 Coeff: 0.923D-04-0.124D-02-0.398D-02-0.287D-02-0.831D-02-0.866D-02 Coeff: 0.319D-01 0.163D+00 0.284D+00 0.546D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=9.66D-07 DE= 5.64D-10 OVMax= 1.73D-06 SCF Done: E(UB97D) = -8421.22670321 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403784716826D+03 PE=-4.193146264022D+04 EE= 1.414431833888D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sun Oct 8 02:11:44 2017, MaxMem= 2147483648 cpu: 7270.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 02:11:47 2017, MaxMem= 2147483648 cpu: 20.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 02:11:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 02:13:47 2017, MaxMem= 2147483648 cpu: 956.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.03636429D-01 2.91418676D-02-9.67950313D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000248387 0.000515460 0.000485260 2 33 -0.000186458 0.000086407 -0.000788781 3 32 0.001717045 -0.000458641 0.001558769 4 6 -0.000457863 0.000213803 0.000294344 5 6 0.001155431 -0.000434169 -0.000690823 6 6 0.000120613 0.000294576 0.000167539 7 1 0.000084751 0.000129171 -0.000043802 8 6 -0.000085155 -0.000283770 0.000106224 9 1 -0.000026736 -0.000126934 0.000063449 10 6 0.000394816 -0.000588349 0.000257692 11 1 -0.000256151 -0.000312812 0.000299767 12 6 0.000366180 0.000050439 -0.000300876 13 6 -0.000626296 0.000722902 0.000178700 14 1 0.000095328 0.000664024 0.000089789 15 6 0.000148518 -0.000398746 -0.000155997 16 1 -0.000179252 0.000086667 -0.000058316 17 1 -0.000126605 -0.000117313 0.000037601 18 1 0.000129990 -0.000017292 0.000050464 19 6 -0.000305707 0.000342494 0.000016686 20 1 -0.000038361 0.000049160 0.000282851 21 1 0.000159882 -0.000206301 -0.000152009 22 1 -0.000064210 -0.000035937 0.000045546 23 6 -0.000198307 -0.000275457 -0.001178926 24 1 -0.001162438 0.000540389 -0.000942000 25 6 -0.000138166 0.000099985 0.000098446 26 1 0.000061654 0.000006297 0.000072302 27 1 0.000066843 0.000012136 0.000173523 28 1 0.000451378 0.000200255 -0.000584750 29 6 0.000095011 0.000443368 0.000449002 30 1 -0.000055266 0.000138886 0.000056506 31 1 0.000100850 0.000045729 -0.000033199 32 1 -0.000327898 0.000120809 0.000136430 33 6 -0.000827915 0.001113353 -0.001649435 34 6 0.000180875 -0.000414733 0.000009518 35 6 -0.000341307 -0.000481157 0.000254311 36 1 -0.000001167 -0.000007388 -0.000130254 37 6 0.000382296 0.000255617 -0.000006851 38 1 -0.000040233 0.000025720 0.000030752 39 6 0.000427978 0.000184110 0.000210109 40 1 -0.000326074 -0.000446739 -0.000050105 41 6 -0.000915611 -0.000711130 0.000993586 42 6 -0.000668866 -0.000309560 0.000402523 43 1 -0.000249078 0.000452183 0.000650388 44 6 0.000447979 -0.000165874 0.000048682 45 1 -0.000179777 -0.000049407 -0.000094523 46 1 0.000156093 0.000136399 -0.000208306 47 1 0.000185799 0.000014051 0.000326067 48 6 0.000014021 -0.000083009 -0.000058497 49 1 -0.000390284 -0.000286450 -0.000347965 50 1 0.000334430 0.000125610 -0.000065583 51 1 -0.000122944 -0.000030823 0.000089510 52 6 0.001103317 -0.001912928 0.000052833 53 1 0.000033977 -0.000306241 -0.000279893 54 6 -0.000296739 0.000241780 -0.000205512 55 1 0.000555977 0.000194490 0.000381859 56 1 -0.000132834 -0.000096893 -0.000056493 57 1 0.000306884 -0.000432326 -0.000117566 58 6 -0.000254460 0.000485069 -0.000280997 59 1 0.000041878 -0.000230368 0.000440857 60 1 -0.000224160 0.000017632 0.000135325 61 1 0.000442731 0.000352926 -0.000119175 62 6 -0.000029630 -0.000193675 0.000029611 63 6 -0.000576754 0.000195920 -0.000194590 64 6 0.000245683 0.000163376 0.000267076 65 1 0.000159408 -0.000013883 -0.000071814 66 6 0.000092038 0.000039105 -0.000083104 67 1 0.000037453 -0.000017370 -0.000025949 68 6 0.000084301 -0.000005442 -0.000033960 69 1 -0.000068488 -0.000029165 -0.000025844 70 6 0.000036627 -0.000074630 -0.000478334 71 6 -0.000214263 -0.000769490 0.000376448 72 1 0.000024724 -0.000328472 0.000026104 73 6 0.000533924 0.000528013 0.000184282 74 1 -0.000488558 -0.000187897 0.000244973 75 1 -0.000554098 0.000045462 -0.000514553 76 1 0.000138909 0.000559679 0.000374654 77 6 -0.000215248 0.000085165 -0.000489216 78 1 0.000463720 0.000081001 0.000079354 79 1 0.000015112 0.000447016 -0.000122779 80 1 0.000049710 -0.000012887 -0.000169042 81 6 0.000170215 0.000516162 0.000003710 82 1 -0.000472010 0.000067577 0.000328982 83 6 -0.000175293 -0.000278240 -0.000189601 84 6 -0.000785332 0.000184118 -0.000538283 85 6 -0.000137520 -0.000314045 -0.000104942 86 1 0.000033623 0.000015702 0.000147518 87 6 -0.000100794 0.000136377 0.000016417 88 1 0.000045965 0.000014632 -0.000010497 89 6 0.000099769 0.000110435 -0.000169497 90 1 0.000148210 -0.000086369 -0.000155375 91 6 -0.000521139 0.000516230 0.000096937 92 6 0.000007275 0.000156162 0.000234833 93 1 0.000336367 -0.000076798 0.000105734 94 6 -0.000144407 0.000122602 0.000028465 95 1 0.000082167 -0.000177540 -0.000026571 96 1 0.000027616 -0.000100110 0.000014741 97 1 0.000003831 -0.000089680 0.000166718 98 6 0.000200681 0.000296024 -0.000278865 99 1 0.000160234 -0.000096073 -0.000103328 100 1 -0.000072611 -0.000024613 0.000139469 101 1 -0.000022894 0.000020340 0.000046701 102 6 0.000447633 -0.000084236 -0.000125679 103 1 -0.000185835 0.000557839 0.000430882 104 6 0.000257994 -0.000181684 -0.000144675 105 1 0.000066423 -0.000018341 0.000001563 106 1 -0.000111127 0.000019288 0.000016380 107 1 0.000117561 -0.000157289 -0.000187838 108 6 -0.000205348 -0.000016678 -0.000017305 109 1 0.000226280 -0.000128497 -0.000262949 110 1 -0.000073075 -0.000009225 0.000129211 111 1 -0.000130050 -0.000078472 0.000277186 112 6 0.000127369 -0.000388759 -0.000009221 113 1 0.000016859 -0.000001929 0.000062410 114 1 0.000595689 -0.000116352 0.000384082 115 1 0.000072707 -0.000150133 0.000017562 116 6 -0.000169952 0.000081649 0.000104782 117 1 -0.000000838 -0.000011239 -0.000104472 118 1 0.000011340 0.000081115 -0.000110290 119 1 0.000010026 0.000037076 0.000065212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912928 RMS 0.000357186 Leave Link 716 at Sun Oct 8 02:13:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075761 RMS 0.000546544 Search for a local minimum. Step number 73 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54654D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 62 64 66 68 70 71 73 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 ITU= -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00194 0.00203 0.00218 0.00229 Eigenvalues --- 0.00230 0.00231 0.00234 0.00235 0.00237 Eigenvalues --- 0.00246 0.00248 0.00252 0.00266 0.00267 Eigenvalues --- 0.00318 0.00333 0.00444 0.00600 0.00633 Eigenvalues --- 0.00759 0.00789 0.00964 0.01082 0.01148 Eigenvalues --- 0.01225 0.01253 0.01320 0.01330 0.01353 Eigenvalues --- 0.01379 0.01482 0.01594 0.01807 0.01888 Eigenvalues --- 0.02010 0.02071 0.02079 0.02091 0.02098 Eigenvalues --- 0.02117 0.02122 0.02130 0.02140 0.02147 Eigenvalues --- 0.02151 0.02162 0.02163 0.02183 0.02185 Eigenvalues --- 0.02194 0.02197 0.02232 0.02249 0.02434 Eigenvalues --- 0.02530 0.02732 0.03000 0.03158 0.03409 Eigenvalues --- 0.03620 0.03708 0.03749 0.03775 0.03912 Eigenvalues --- 0.03974 0.04004 0.04203 0.04432 0.04710 Eigenvalues --- 0.04773 0.04844 0.04882 0.04904 0.04951 Eigenvalues --- 0.05000 0.05007 0.05128 0.05223 0.05276 Eigenvalues --- 0.05348 0.05361 0.05380 0.05396 0.05424 Eigenvalues --- 0.05428 0.05431 0.05440 0.05448 0.05452 Eigenvalues --- 0.05459 0.05461 0.05468 0.05480 0.05490 Eigenvalues --- 0.05506 0.05525 0.05532 0.05542 0.05548 Eigenvalues --- 0.05553 0.05563 0.05571 0.05575 0.05579 Eigenvalues --- 0.05583 0.05587 0.05594 0.05599 0.05622 Eigenvalues --- 0.05650 0.05661 0.05683 0.05733 0.05764 Eigenvalues --- 0.05832 0.05881 0.05990 0.06938 0.07594 Eigenvalues --- 0.07856 0.08066 0.09306 0.10481 0.11113 Eigenvalues --- 0.12668 0.12825 0.13707 0.14488 0.14689 Eigenvalues --- 0.14979 0.15113 0.15298 0.15574 0.15675 Eigenvalues --- 0.15739 0.15889 0.15898 0.15945 0.15961 Eigenvalues --- 0.15970 0.15978 0.15989 0.15991 0.15992 Eigenvalues --- 0.15995 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16003 0.16005 Eigenvalues --- 0.16005 0.16007 0.16007 0.16013 0.16015 Eigenvalues --- 0.16017 0.16023 0.16025 0.16032 0.16033 Eigenvalues --- 0.16050 0.16056 0.16059 0.16072 0.16082 Eigenvalues --- 0.16115 0.16129 0.16154 0.16180 0.16204 Eigenvalues --- 0.16222 0.16258 0.16345 0.16371 0.16448 Eigenvalues --- 0.16633 0.17153 0.17242 0.17375 0.17693 Eigenvalues --- 0.17872 0.18138 0.18321 0.18428 0.18807 Eigenvalues --- 0.18845 0.19143 0.19312 0.19592 0.19752 Eigenvalues --- 0.20716 0.21822 0.21990 0.22119 0.22163 Eigenvalues --- 0.22244 0.23252 0.23525 0.23665 0.23809 Eigenvalues --- 0.23999 0.24649 0.24738 0.24856 0.25069 Eigenvalues --- 0.25082 0.25659 0.26273 0.26833 0.27549 Eigenvalues --- 0.28055 0.28155 0.28228 0.28263 0.28290 Eigenvalues --- 0.28306 0.28373 0.28391 0.28420 0.28448 Eigenvalues --- 0.28518 0.28551 0.28633 0.28684 0.28765 Eigenvalues --- 0.28863 0.29285 0.29561 0.29678 0.30049 Eigenvalues --- 0.30708 0.30774 0.31335 0.31586 0.32360 Eigenvalues --- 0.33075 0.33233 0.33512 0.33574 0.33768 Eigenvalues --- 0.33784 0.33788 0.33792 0.33794 0.33802 Eigenvalues --- 0.33806 0.33811 0.33814 0.33818 0.33827 Eigenvalues --- 0.33841 0.33847 0.33858 0.33863 0.33871 Eigenvalues --- 0.33877 0.33885 0.33891 0.33895 0.33897 Eigenvalues --- 0.33898 0.33911 0.33916 0.33920 0.33925 Eigenvalues --- 0.33936 0.33942 0.33949 0.33960 0.33964 Eigenvalues --- 0.34015 0.34028 0.34043 0.34071 0.34090 Eigenvalues --- 0.34119 0.34141 0.34177 0.34205 0.34234 Eigenvalues --- 0.34277 0.34293 0.34361 0.34432 0.34469 Eigenvalues --- 0.34525 0.34613 0.34711 0.34882 0.34912 Eigenvalues --- 0.34915 0.34919 0.34920 0.34942 0.34955 Eigenvalues --- 0.34978 0.35020 0.35025 0.35061 0.35209 Eigenvalues --- 0.35310 0.35345 0.35572 0.35934 0.36618 Eigenvalues --- 0.37399 0.38725 0.38986 0.40075 0.40413 Eigenvalues --- 0.41905 0.42256 0.42841 0.43271 0.43885 Eigenvalues --- 0.44520 0.45169 0.45216 0.45415 0.45492 Eigenvalues --- 0.45513 0.45597 0.45793 0.46561 0.46619 Eigenvalues --- 0.46723 0.47036 0.48258 0.53254 0.62958 Eigenvalues --- 0.67807 0.75390 0.83431 0.96159 1.20127 Eigenvalues --- 2.20192 RFO step: Lambda=-5.68555719D-04 EMin= 1.73491494D-03 Quartic linear search produced a step of -0.29952. Iteration 1 RMS(Cart)= 0.05649537 RMS(Int)= 0.00036926 Iteration 2 RMS(Cart)= 0.00088762 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000261 ITry= 1 IFail=0 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72457 0.00088 0.00212 0.01220 0.01432 4.73889 R2 3.78882 0.00141 -0.00022 0.00221 0.00199 3.79081 R3 3.79158 0.00210 -0.00031 0.00390 0.00359 3.79518 R4 4.71769 -0.00121 0.00164 -0.00524 -0.00361 4.71408 R5 3.80354 -0.00031 -0.00017 0.00090 0.00073 3.80427 R6 3.80812 0.00025 -0.00030 -0.00063 -0.00093 3.80718 R7 2.67912 0.00114 -0.00009 0.00026 0.00017 2.67929 R8 2.68602 -0.00004 -0.00010 -0.00104 -0.00114 2.68488 R9 2.64967 0.00033 -0.00016 0.00103 0.00087 2.65055 R10 2.88332 -0.00009 -0.00009 0.00071 0.00063 2.88395 R11 2.05687 0.00012 0.00002 -0.00011 -0.00009 2.05678 R12 2.63001 0.00028 0.00029 0.00032 0.00061 2.63062 R13 2.05782 -0.00004 -0.00001 0.00001 0.00000 2.05782 R14 2.63092 -0.00058 -0.00018 -0.00002 -0.00020 2.63072 R15 2.05602 0.00044 0.00018 0.00018 0.00036 2.05638 R16 2.65200 -0.00116 -0.00019 -0.00096 -0.00115 2.65085 R17 2.89455 -0.00205 -0.00062 -0.00151 -0.00213 2.89242 R18 2.07004 -0.00011 0.00020 -0.00021 -0.00001 2.07003 R19 2.91609 -0.00045 -0.00027 0.00010 -0.00016 2.91593 R20 2.91155 -0.00027 0.00034 -0.00070 -0.00036 2.91119 R21 2.07478 0.00020 0.00007 -0.00006 0.00001 2.07479 R22 2.07584 -0.00017 -0.00001 -0.00040 -0.00041 2.07543 R23 2.07385 0.00002 0.00000 0.00002 0.00003 2.07388 R24 2.07369 -0.00014 -0.00020 0.00038 0.00018 2.07388 R25 2.07601 0.00003 -0.00001 -0.00002 -0.00003 2.07598 R26 2.07672 0.00001 -0.00001 0.00001 0.00000 2.07671 R27 2.06839 -0.00149 -0.00008 -0.00168 -0.00176 2.06663 R28 2.91185 -0.00031 -0.00031 -0.00003 -0.00034 2.91151 R29 2.91423 0.00076 -0.00004 0.00090 0.00087 2.91510 R30 2.07653 -0.00008 0.00010 -0.00007 0.00003 2.07656 R31 2.07551 0.00011 -0.00005 0.00021 0.00016 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-2.08466 -0.00138 -0.00036 -0.01865 -0.01900 -2.10366 D197 2.02315 -0.00068 0.00005 -0.01933 -0.01927 2.00387 D198 -3.09147 -0.00005 0.00084 -0.01921 -0.01837 -3.10984 D199 1.11663 -0.00085 0.00030 -0.01860 -0.01830 1.09832 D200 -1.05875 -0.00015 0.00071 -0.01928 -0.01858 -1.07733 D201 -1.18774 0.00017 -0.00408 0.01831 0.01422 -1.17352 D202 3.00878 0.00026 -0.00490 0.02158 0.01668 3.02547 D203 0.91137 0.00040 -0.00398 0.02109 0.01711 0.92848 D204 3.01653 0.00000 -0.00410 0.01799 0.01389 3.03042 D205 0.92986 0.00009 -0.00491 0.02127 0.01636 0.94622 D206 -1.16755 0.00023 -0.00400 0.02078 0.01678 -1.15077 D207 0.98761 -0.00038 -0.00450 0.01748 0.01298 1.00059 D208 -1.09906 -0.00029 -0.00532 0.02076 0.01544 -1.08362 D209 3.08671 -0.00015 -0.00440 0.02027 0.01587 3.10258 D210 -1.04136 0.00079 -0.01406 0.03959 0.02553 -1.01582 D211 -3.13272 0.00082 -0.01442 0.03896 0.02454 -3.10819 D212 1.05678 0.00052 -0.01361 0.03820 0.02459 1.08137 D213 1.04569 0.00015 -0.01344 0.03860 0.02516 1.07085 D214 -1.04567 0.00017 -0.01380 0.03796 0.02416 -1.02151 D215 -3.13936 -0.00012 -0.01299 0.03720 0.02421 -3.11515 D216 3.06912 -0.00020 -0.01344 0.03627 0.02283 3.09195 D217 0.97775 -0.00018 -0.01380 0.03563 0.02183 0.99958 D218 -1.11594 -0.00047 -0.01299 0.03488 0.02189 -1.09405 D219 3.13783 0.00024 -0.00180 0.00029 -0.00150 3.13633 D220 1.04295 0.00010 -0.00174 -0.00013 -0.00187 1.04109 D221 -1.06399 0.00011 -0.00182 0.00006 -0.00176 -1.06574 D222 1.04484 -0.00013 -0.00250 0.00152 -0.00098 1.04386 D223 -1.05004 -0.00027 -0.00244 0.00110 -0.00134 -1.05138 D224 3.12620 -0.00027 -0.00252 0.00129 -0.00123 3.12497 D225 -0.97626 0.00011 -0.00221 0.00095 -0.00126 -0.97752 D226 -3.07113 -0.00003 -0.00215 0.00052 -0.00163 -3.07276 D227 1.10511 -0.00002 -0.00223 0.00071 -0.00151 1.10359 D228 -0.97551 0.00000 -0.00134 0.00074 -0.00061 -0.97612 D229 -3.07476 -0.00002 -0.00138 0.00083 -0.00055 -3.07531 D230 1.12132 0.00002 -0.00129 0.00068 -0.00061 1.12071 D231 1.08522 -0.00010 -0.00081 -0.00023 -0.00104 1.08418 D232 -1.01403 -0.00012 -0.00085 -0.00013 -0.00098 -1.01501 D233 -3.10113 -0.00008 -0.00076 -0.00028 -0.00104 -3.10218 D234 3.11520 0.00012 -0.00060 0.00012 -0.00048 3.11472 D235 1.01595 0.00010 -0.00064 0.00021 -0.00042 1.01553 D236 -1.07115 0.00014 -0.00054 0.00006 -0.00048 -1.07163 D237 -3.10931 -0.00005 0.00089 0.00505 0.00594 -3.10337 D238 0.07381 -0.00037 0.00151 -0.00091 0.00060 0.07441 D239 0.03767 0.00001 0.00066 -0.00224 -0.00158 0.03609 D240 -3.06239 -0.00031 0.00127 -0.00820 -0.00692 -3.06932 D241 3.11612 0.00012 -0.00062 -0.00536 -0.00597 3.11015 D242 -0.08047 0.00008 -0.00034 -0.00275 -0.00310 -0.08356 D243 -0.03060 0.00005 -0.00040 0.00158 0.00118 -0.02942 D244 3.05600 0.00002 -0.00012 0.00418 0.00405 3.06006 D245 3.13350 -0.00012 0.00006 -0.00148 -0.00142 3.13208 D246 -0.01517 -0.00007 -0.00038 0.00062 0.00024 -0.01493 D247 -0.04627 0.00016 -0.00055 0.00400 0.00345 -0.04281 D248 3.08825 0.00021 -0.00099 0.00610 0.00511 3.09336 D249 -0.03759 0.00019 0.00210 -0.00328 -0.00118 -0.03876 D250 -2.09931 0.00053 0.00264 -0.00184 0.00080 -2.09851 D251 2.01385 0.00049 0.00129 -0.00299 -0.00170 2.01215 D252 -3.13834 -0.00012 0.00272 -0.00914 -0.00642 3.13842 D253 1.08313 0.00021 0.00325 -0.00770 -0.00445 1.07868 D254 -1.08690 0.00017 0.00191 -0.00885 -0.00695 -1.09385 D255 3.13731 -0.00001 -0.00006 -0.00093 -0.00099 3.13631 D256 -0.01449 0.00008 -0.00015 0.00166 0.00152 -0.01297 D257 -0.01143 0.00003 -0.00050 0.00119 0.00068 -0.01075 D258 3.11996 0.00013 -0.00059 0.00378 0.00319 3.12315 D259 -3.12340 -0.00009 -0.00056 -0.00102 -0.00159 -3.12499 D260 0.02200 -0.00002 0.00041 -0.00236 -0.00195 0.02006 D261 0.00800 0.00000 -0.00065 0.00157 0.00092 0.00892 D262 -3.12978 0.00007 0.00032 0.00024 0.00056 -3.12922 D263 0.00044 -0.00004 -0.00014 0.00074 0.00060 0.00104 D264 -3.08727 0.00001 -0.00040 -0.00167 -0.00208 -3.08935 D265 -3.13733 0.00003 0.00084 -0.00059 0.00025 -3.13708 D266 0.05815 0.00008 0.00058 -0.00301 -0.00244 0.05571 D267 0.59647 0.00012 0.00876 -0.01383 -0.00508 0.59140 D268 -1.43332 0.00040 0.00915 -0.01443 -0.00529 -1.43860 D269 2.66908 0.00002 0.00848 -0.01305 -0.00456 2.66452 D270 -2.60035 0.00007 0.00902 -0.01129 -0.00227 -2.60262 D271 1.65305 0.00034 0.00941 -0.01189 -0.00248 1.65057 D272 -0.52774 -0.00004 0.00875 -0.01050 -0.00175 -0.52949 D273 -1.08033 -0.00010 0.00086 -0.00579 -0.00493 -1.08527 D274 3.11978 -0.00016 0.00060 -0.00608 -0.00549 3.11429 D275 1.02855 -0.00004 0.00065 -0.00526 -0.00461 1.02394 D276 3.11716 0.00011 0.00205 -0.00471 -0.00266 3.11450 D277 1.03409 0.00004 0.00179 -0.00500 -0.00321 1.03088 D278 -1.05714 0.00016 0.00184 -0.00418 -0.00234 -1.05948 D279 1.08921 -0.00004 0.00189 -0.00508 -0.00319 1.08602 D280 -0.99386 -0.00010 0.00163 -0.00537 -0.00374 -0.99760 D281 -3.08509 0.00002 0.00168 -0.00455 -0.00287 -3.08796 D282 -0.96936 -0.00002 -0.00321 0.00950 0.00629 -0.96307 D283 -3.06818 0.00006 -0.00272 0.00950 0.00677 -3.06141 D284 1.12698 -0.00001 -0.00307 0.00931 0.00624 1.13322 D285 1.10414 0.00007 -0.00461 0.00940 0.00480 1.10893 D286 -0.99468 0.00015 -0.00412 0.00940 0.00528 -0.98941 D287 -3.08270 0.00009 -0.00447 0.00921 0.00474 -3.07796 D288 3.12929 -0.00012 -0.00436 0.00904 0.00467 3.13396 D289 1.03047 -0.00004 -0.00388 0.00903 0.00515 1.03562 D290 -1.05755 -0.00010 -0.00423 0.00884 0.00462 -1.05294 D291 -1.11187 -0.00008 -0.00055 -0.00868 -0.00923 -1.12110 D292 3.07865 -0.00014 -0.00074 -0.00761 -0.00835 3.07030 D293 0.97498 -0.00017 -0.00068 -0.00871 -0.00940 0.96558 D294 3.14003 -0.00002 -0.00038 -0.00972 -0.01010 3.12993 D295 1.04736 -0.00008 -0.00057 -0.00864 -0.00922 1.03815 D296 -1.05631 -0.00012 -0.00051 -0.00975 -0.01026 -1.06657 D297 1.11082 0.00022 -0.00011 -0.00860 -0.00871 1.10211 D298 -0.98185 0.00016 -0.00030 -0.00753 -0.00783 -0.98967 D299 -3.08552 0.00012 -0.00024 -0.00863 -0.00887 -3.09439 D300 -0.92744 -0.00015 0.00091 0.00700 0.00791 -0.91953 D301 -3.02362 -0.00014 0.00072 0.00732 0.00804 -3.01558 D302 1.18635 -0.00012 0.00061 0.00836 0.00897 1.19533 D303 1.14956 0.00017 0.00078 0.00868 0.00946 1.15903 D304 -0.94662 0.00018 0.00059 0.00901 0.00960 -0.93702 D305 -3.01983 0.00020 0.00048 0.01005 0.01053 -3.00930 D306 -3.10103 0.00018 0.00046 0.00815 0.00861 -3.09242 D307 1.08598 0.00020 0.00027 0.00847 0.00874 1.09472 D308 -0.98723 0.00022 0.00016 0.00951 0.00967 -0.97756 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.251502 0.001800 NO RMS Displacement 0.056561 0.001200 NO Predicted change in Energy=-3.254536D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 02:13:49 2017, MaxMem= 2147483648 cpu: 8.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.02D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.930610 -0.330870 0.817760 2 33 0 -1.916309 0.064594 0.777404 3 32 0 -0.017466 -0.448194 -0.756998 4 6 0 3.445278 -1.546941 0.316733 5 6 0 3.255219 -2.780265 -0.356319 6 6 0 4.381719 -3.494954 -0.789367 7 1 0 4.236852 -4.421501 -1.341766 8 6 0 5.672315 -3.053064 -0.512003 9 1 0 6.534659 -3.619960 -0.859578 10 6 0 5.847815 -1.899610 0.247427 11 1 0 6.852992 -1.578968 0.513813 12 6 0 4.754763 -1.137484 0.685793 13 6 0 1.885433 -3.387820 -0.645471 14 1 0 1.122776 -2.800447 -0.122712 15 6 0 1.766086 -4.825945 -0.099085 16 1 0 2.443696 -5.511631 -0.624572 17 1 0 0.739539 -5.190528 -0.238637 18 1 0 2.008285 -4.859302 0.970786 19 6 0 1.547484 -3.346003 -2.147898 20 1 0 1.576989 -2.319545 -2.535073 21 1 0 0.540462 -3.749110 -2.321826 22 1 0 2.268261 -3.947401 -2.719292 23 6 0 5.054094 0.060158 1.590670 24 1 0 4.110909 0.519329 1.899789 25 6 0 5.881558 1.145772 0.876162 26 1 0 6.850231 0.741066 0.551517 27 1 0 6.076377 1.981653 1.561600 28 1 0 5.352074 1.535017 0.001050 29 6 0 5.757909 -0.395467 2.885538 30 1 0 5.158193 -1.146649 3.415504 31 1 0 5.911582 0.465484 3.550815 32 1 0 6.739615 -0.834603 2.665680 33 6 0 2.612962 1.384678 0.027419 34 6 0 2.997227 1.502103 -1.333768 35 6 0 3.376110 2.763450 -1.815137 36 1 0 3.679350 2.859027 -2.856096 37 6 0 3.374047 3.889648 -0.994440 38 1 0 3.664260 4.860356 -1.393507 39 6 0 3.000562 3.762171 0.340458 40 1 0 2.996971 4.638167 0.985849 41 6 0 2.626998 2.520085 0.872768 42 6 0 3.049011 0.337985 -2.321395 43 1 0 2.664598 -0.556518 -1.829941 44 6 0 4.502003 0.025373 -2.735146 45 1 0 4.950115 0.883352 -3.254781 46 1 0 4.520098 -0.836434 -3.415520 47 1 0 5.114604 -0.214496 -1.860389 48 6 0 2.168351 0.581932 -3.561651 49 1 0 1.123380 0.746412 -3.271946 50 1 0 2.214455 -0.293044 -4.224741 51 1 0 2.508647 1.456258 -4.132731 52 6 0 2.255052 2.456999 2.353662 53 1 0 2.202945 1.400967 2.650501 54 6 0 0.856425 3.057087 2.593687 55 1 0 0.826795 4.104440 2.266120 56 1 0 0.598066 3.016691 3.660934 57 1 0 0.096389 2.499771 2.032531 58 6 0 3.314985 3.120186 3.254472 59 1 0 4.306861 2.689636 3.066164 60 1 0 3.056676 2.962588 4.310156 61 1 0 3.375165 4.203099 3.082301 62 6 0 -3.047720 1.623716 0.192814 63 6 0 -2.535701 2.727855 -0.534713 64 6 0 -3.433227 3.686309 -1.028468 65 1 0 -3.044861 4.515100 -1.617465 66 6 0 -4.798155 3.607402 -0.766848 67 1 0 -5.479511 4.356432 -1.167469 68 6 0 -5.276711 2.582091 0.043957 69 1 0 -6.333692 2.545388 0.302018 70 6 0 -4.422474 1.591153 0.548757 71 6 0 -1.052577 2.957184 -0.811363 72 1 0 -0.466065 2.245482 -0.219208 73 6 0 -0.599793 4.370898 -0.387226 74 1 0 -1.065962 5.137027 -1.021471 75 1 0 0.488662 4.451551 -0.491990 76 1 0 -0.868087 4.581592 0.654668 77 6 0 -0.706180 2.726534 -2.293208 78 1 0 -0.970856 1.710662 -2.610936 79 1 0 0.370167 2.865352 -2.453514 80 1 0 -1.254011 3.440198 -2.924058 81 6 0 -5.033745 0.580657 1.519734 82 1 0 -4.252284 -0.107611 1.855216 83 6 0 -3.060347 -1.422859 0.044208 84 6 0 -3.521150 -1.434967 -1.294211 85 6 0 -4.353184 -2.488835 -1.707837 86 1 0 -4.716956 -2.496868 -2.734021 87 6 0 -4.711858 -3.515036 -0.841143 88 1 0 -5.361998 -4.319667 -1.181418 89 6 0 -4.225666 -3.512346 0.465814 90 1 0 -4.496068 -4.324945 1.135519 91 6 0 -3.400332 -2.479562 0.927916 92 6 0 -3.144193 -0.401476 -2.352846 93 1 0 -2.503360 0.355616 -1.898383 94 6 0 -4.375114 0.336903 -2.910831 95 1 0 -5.057585 -0.363869 -3.411529 96 1 0 -4.056946 1.087892 -3.646356 97 1 0 -4.919522 0.846372 -2.109331 98 6 0 -2.333601 -1.055991 -3.490849 99 1 0 -1.450014 -1.577376 -3.096938 100 1 0 -1.998741 -0.289406 -4.203327 101 1 0 -2.943972 -1.788083 -4.037013 102 6 0 -2.830920 -2.544975 2.343664 103 1 0 -2.720163 -1.511009 2.703607 104 6 0 -1.419464 -3.172107 2.307005 105 1 0 -1.481907 -4.214053 1.963121 106 1 0 -0.966053 -3.160105 3.307861 107 1 0 -0.759841 -2.626311 1.619046 108 6 0 -3.718879 -3.281076 3.361746 109 1 0 -4.741443 -2.882112 3.366983 110 1 0 -3.294254 -3.165690 4.367322 111 1 0 -3.770277 -4.357278 3.147471 112 6 0 -6.142775 -0.268817 0.871930 113 1 0 -6.546380 -0.981189 1.604032 114 1 0 -5.756973 -0.832348 0.016730 115 1 0 -6.967959 0.370412 0.528724 116 6 0 -5.554193 1.298596 2.783965 117 1 0 -4.755760 1.882213 3.260476 118 1 0 -5.930394 0.560923 3.506429 119 1 0 -6.375516 1.983935 2.536248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0758979 0.0414998 0.0356986 Leave Link 202 at Sun Oct 8 02:13:49 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10955.7926631449 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3350072954 Hartrees. Nuclear repulsion after empirical dispersion term = 10955.4576558495 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 02:13:50 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.69D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.97D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8699357210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1624 1625 1626 1626 1626 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 02:21:35 2017, MaxMem= 2147483648 cpu: 3696.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 02:21:36 2017, MaxMem= 2147483648 cpu: 4.6 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001884 0.002179 -0.001733 Ang= 0.39 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25778774586 Leave Link 401 at Sun Oct 8 02:22:32 2017, MaxMem= 2147483648 cpu: 411.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.21686679172 DIIS: error= 9.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.21686679172 IErMin= 1 ErrMin= 9.89D-04 ErrMax= 9.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-02 BMatP= 2.14D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=7.43D-03 OVMax= 1.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.66D-05 CP: 1.00D+00 E= -8421.22547887733 Delta-E= -0.008612085614 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22547887733 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 2.14D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02 0.994D+00 Coeff: 0.567D-02 0.994D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=5.35D-03 DE=-8.61D-03 OVMax= 1.03D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 9.88D-01 E= -8421.22521235652 Delta-E= 0.000266520816 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22547887733 IErMin= 2 ErrMin= 7.87D-05 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.77D-04 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: -0.210D-02 0.720D+00 0.282D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.858D-03 0.771D+00 0.230D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=3.58D-03 DE= 2.67D-04 OVMax= 9.43D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 9.99D-01 4.08D-01 E= -8421.22552086233 Delta-E= -0.000308505812 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22552086233 IErMin= 4 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.418D+00 0.113D+00 0.471D+00 Coeff: -0.165D-02 0.418D+00 0.113D+00 0.471D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=7.05D-04 DE=-3.09D-04 OVMax= 4.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22696221260 Delta-E= -0.001441350272 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22696221260 IErMin= 1 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=7.05D-04 DE=-1.44D-03 OVMax= 1.43D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 1.00D+00 E= -8421.22689373024 Delta-E= 0.000068482361 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22696221260 IErMin= 1 ErrMin= 4.06D-05 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 5.66D-05 IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 Coeff-Com: 0.727D+00 0.273D+00 Coeff-En: 0.832D+00 0.168D+00 Coeff: 0.785D+00 0.215D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=2.22D-03 DE= 6.85D-05 OVMax= 1.29D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 8.46D-06 CP: 1.00D+00 9.25D-01 E= -8421.22697519961 Delta-E= -0.000081469370 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22697519961 IErMin= 3 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-06 BMatP= 5.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-01 0.131D+00 0.807D+00 Coeff: 0.612D-01 0.131D+00 0.807D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.98D-04 DE=-8.15D-05 OVMax= 2.66D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 9.58D-01 8.50D-01 E= -8421.22697547503 Delta-E= -0.000000275417 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22697547503 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 7.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.789D-01 0.586D+00 0.337D+00 Coeff: -0.194D-02 0.789D-01 0.586D+00 0.337D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.82D-04 DE=-2.75D-07 OVMax= 8.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 9.58D-01 9.03D-01 6.17D-01 E= -8421.22697746442 Delta-E= -0.000001989396 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22697746442 IErMin= 5 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 7.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.411D-01 0.312D+00 0.208D+00 0.445D+00 Coeff: -0.549D-02 0.411D-01 0.312D+00 0.208D+00 0.445D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.49D-05 DE=-1.99D-06 OVMax= 1.49D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 9.61D-01 8.95D-01 6.44D-01 8.52D-01 E= -8421.22697751389 Delta-E= -0.000000049466 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22697751389 IErMin= 6 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.123D-01 0.101D+00 0.764D-01 0.317D+00 0.496D+00 Coeff: -0.329D-02 0.123D-01 0.101D+00 0.764D-01 0.317D+00 0.496D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.79D-05 DE=-4.95D-08 OVMax= 5.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.79D-08 CP: 1.00D+00 9.62D-01 8.96D-01 6.40D-01 8.81D-01 CP: 9.42D-01 E= -8421.22697752493 Delta-E= -0.000000011038 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22697752493 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.534D-03 0.143D-01 0.154D-01 0.152D+00 0.367D+00 Coeff-Com: 0.452D+00 Coeff: -0.112D-02 0.534D-03 0.143D-01 0.154D-01 0.152D+00 0.367D+00 Coeff: 0.452D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.25D-05 DE=-1.10D-08 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 9.62D-01 8.97D-01 6.42D-01 9.02D-01 CP: 1.02D+00 8.70D-01 E= -8421.22697752911 Delta-E= -0.000000004180 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22697752911 IErMin= 8 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03-0.210D-02-0.773D-02-0.357D-02 0.440D-01 0.155D+00 Coeff-Com: 0.315D+00 0.499D+00 Coeff: -0.225D-03-0.210D-02-0.773D-02-0.357D-02 0.440D-01 0.155D+00 Coeff: 0.315D+00 0.499D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=5.29D-06 DE=-4.18D-09 OVMax= 8.76D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 9.62D-01 8.97D-01 6.48D-01 9.10D-01 CP: 1.04D+00 9.42D-01 8.24D-01 E= -8421.22697752814 Delta-E= 0.000000000964 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22697752911 IErMin= 9 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-04-0.183D-02-0.885D-02-0.628D-02 0.142D-02 0.363D-01 Coeff-Com: 0.135D+00 0.370D+00 0.475D+00 Coeff: 0.686D-04-0.183D-02-0.885D-02-0.628D-02 0.142D-02 0.363D-01 Coeff: 0.135D+00 0.370D+00 0.475D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.76D-06 DE= 9.64D-10 OVMax= 4.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.48D-09 CP: 1.00D+00 9.62D-01 8.97D-01 6.49D-01 9.16D-01 CP: 1.04D+00 9.41D-01 9.07D-01 9.69D-01 E= -8421.22697752950 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22697752950 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.895D-03-0.438D-02-0.384D-02-0.100D-01-0.140D-01 Coeff-Com: 0.164D-01 0.143D+00 0.345D+00 0.528D+00 Coeff: 0.106D-03-0.895D-03-0.438D-02-0.384D-02-0.100D-01-0.140D-01 Coeff: 0.164D-01 0.143D+00 0.345D+00 0.528D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=1.01D-06 DE=-1.35D-09 OVMax= 2.32D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.32D-09 CP: 1.00D+00 9.62D-01 8.97D-01 6.49D-01 9.18D-01 CP: 1.05D+00 9.47D-01 9.43D-01 1.09D+00 9.44D-01 E= -8421.22697752924 Delta-E= 0.000000000255 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22697752950 IErMin=11 ErrMin= 5.68D-08 ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-04-0.186D-03-0.636D-03-0.111D-02-0.783D-02-0.206D-01 Coeff-Com: -0.261D-01-0.295D-03 0.112D+00 0.379D+00 0.566D+00 Coeff: 0.632D-04-0.186D-03-0.636D-03-0.111D-02-0.783D-02-0.206D-01 Coeff: -0.261D-01-0.295D-03 0.112D+00 0.379D+00 0.566D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=4.76D-07 DE= 2.55D-10 OVMax= 1.18D-06 SCF Done: E(UB97D) = -8421.22697753 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403782790215D+03 PE=-4.191809487775D+04 EE= 1.413762745416D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sun Oct 8 02:39:59 2017, MaxMem= 2147483648 cpu: 7950.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 02:40:02 2017, MaxMem= 2147483648 cpu: 21.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 02:40:03 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 02:42:17 2017, MaxMem= 2147483648 cpu: 963.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.85247471D-01 3.72774437D-02-8.43663891D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000074624 0.000811943 -0.000179745 2 33 -0.000571422 -0.000425690 -0.000747225 3 32 0.000571973 -0.000224290 0.001145884 4 6 -0.000064508 0.000711136 0.000555962 5 6 0.000696595 -0.000258162 -0.000694972 6 6 0.000072480 0.000181874 0.000268851 7 1 0.000063774 0.000171038 0.000018994 8 6 0.000023798 -0.000224197 0.000079555 9 1 0.000030550 -0.000071464 0.000000129 10 6 0.000132752 -0.000425797 0.000229047 11 1 -0.000165253 -0.000276855 0.000282073 12 6 0.000434777 -0.000135807 -0.000051951 13 6 -0.000274546 0.000195164 0.000201220 14 1 0.000082935 0.000158237 0.000220512 15 6 -0.000019800 -0.000409887 -0.000129620 16 1 -0.000129369 0.000057340 -0.000057660 17 1 0.000031531 -0.000081366 0.000026942 18 1 0.000103773 0.000010813 0.000056795 19 6 -0.000270631 0.000033067 -0.000070728 20 1 -0.000013645 0.000028029 0.000183966 21 1 0.000080995 -0.000104706 -0.000092814 22 1 -0.000011632 -0.000013701 0.000012460 23 6 -0.000776424 -0.000481072 -0.000790721 24 1 -0.000233307 0.000153873 -0.000191101 25 6 -0.000120472 0.000138067 -0.000017261 26 1 0.000104421 0.000111309 0.000022211 27 1 0.000089806 0.000063509 0.000110739 28 1 0.000058005 0.000137646 -0.000195218 29 6 0.000027541 0.000360169 0.000258508 30 1 -0.000038290 0.000062149 0.000009028 31 1 0.000080926 0.000043793 -0.000028922 32 1 -0.000207218 0.000083842 0.000020628 33 6 0.000067758 0.000601048 -0.000993158 34 6 0.000349909 0.000274688 -0.000192997 35 6 -0.000353666 -0.000468369 -0.000022901 36 1 -0.000058154 0.000071145 -0.000134777 37 6 0.000188801 0.000192402 0.000133386 38 1 -0.000010519 -0.000000258 -0.000011669 39 6 0.000301947 0.000051136 -0.000041051 40 1 -0.000176840 -0.000226452 -0.000031272 41 6 -0.000450851 -0.000009585 0.000532771 42 6 -0.000477329 -0.000253597 0.000182722 43 1 0.000158919 -0.000152689 0.000185772 44 6 0.000342808 -0.000073299 0.000002956 45 1 -0.000022930 -0.000137447 -0.000045441 46 1 0.000046977 0.000066558 -0.000111186 47 1 0.000008987 -0.000000307 0.000180704 48 6 0.000049864 0.000083979 -0.000013346 49 1 0.000019962 -0.000213417 -0.000199660 50 1 0.000172509 0.000030835 -0.000082996 51 1 -0.000138451 -0.000047357 0.000125637 52 6 0.000323070 -0.001143293 0.000140732 53 1 -0.000423195 -0.000227222 -0.000100334 54 6 -0.000422676 0.000017837 0.000099356 55 1 0.000221310 0.000266597 0.000223651 56 1 -0.000067837 0.000021918 0.000000941 57 1 0.000491547 -0.000320338 -0.000379980 58 6 -0.000205067 0.000241031 -0.000130103 59 1 0.000074831 -0.000143252 0.000309861 60 1 -0.000133436 -0.000032961 0.000090475 61 1 0.000211519 0.000230450 -0.000078865 62 6 -0.000333235 -0.000403994 -0.000049412 63 6 -0.000265452 0.000109085 -0.000144016 64 6 0.000269735 0.000093220 0.000194438 65 1 0.000256138 0.000136643 -0.000010637 66 6 0.000083197 0.000070114 -0.000160879 67 1 0.000026189 -0.000038498 0.000027910 68 6 0.000027875 0.000079359 -0.000035147 69 1 0.000036301 -0.000009483 0.000053160 70 6 0.000108599 0.000112926 -0.000238128 71 6 -0.000159974 -0.000706427 0.000488232 72 1 -0.000127284 0.000036894 -0.000018561 73 6 0.000298569 0.000329986 -0.000195448 74 1 -0.000493023 -0.000207779 0.000174744 75 1 -0.000106507 0.000089483 -0.000116344 76 1 0.000147576 0.000534742 0.000070107 77 6 -0.000106901 0.000205633 -0.000265347 78 1 0.000124701 0.000032773 -0.000060184 79 1 0.000021437 0.000116113 0.000109890 80 1 0.000065979 0.000027876 -0.000236795 81 6 0.000078471 0.000357274 0.000144799 82 1 0.000140572 -0.000145183 0.000370731 83 6 0.000007287 -0.000420147 -0.000468918 84 6 -0.000203644 0.000040932 -0.000368118 85 6 -0.000104870 -0.000192199 -0.000129761 86 1 -0.000024361 0.000009819 0.000053796 87 6 -0.000056395 0.000097834 0.000144896 88 1 0.000016108 0.000013483 -0.000030578 89 6 -0.000036131 0.000199339 -0.000121259 90 1 0.000064173 -0.000075120 0.000109242 91 6 -0.000382199 0.000360633 0.000193517 92 6 -0.000172753 0.000109453 0.000295622 93 1 0.000169229 0.000051256 0.000176276 94 6 -0.000195672 0.000049673 -0.000032290 95 1 0.000064368 -0.000147114 0.000000070 96 1 0.000014601 -0.000085374 0.000007224 97 1 0.000058089 -0.000114521 0.000217558 98 6 0.000178796 0.000257754 -0.000237745 99 1 0.000078566 -0.000140398 -0.000034426 100 1 -0.000040477 -0.000018447 0.000041485 101 1 0.000012752 0.000060653 0.000045839 102 6 0.000477970 0.000435675 0.000013362 103 1 -0.000117102 0.000431500 0.000335825 104 6 0.000010526 -0.000169139 -0.000077677 105 1 -0.000004531 0.000034829 -0.000039369 106 1 -0.000167830 0.000038374 0.000017364 107 1 0.000234162 -0.000262260 -0.000125464 108 6 -0.000159921 -0.000065815 -0.000139816 109 1 0.000133640 -0.000159259 -0.000280623 110 1 -0.000061390 0.000018363 0.000107090 111 1 -0.000031647 -0.000026930 0.000121619 112 6 0.000094088 -0.000305145 0.000084976 113 1 0.000015678 -0.000013593 0.000009430 114 1 0.000146661 -0.000031450 0.000109889 115 1 0.000039926 0.000023812 -0.000044440 116 6 -0.000115174 0.000033550 0.000002735 117 1 0.000008955 -0.000009248 -0.000043769 118 1 -0.000000559 0.000030154 -0.000033589 119 1 0.000001614 0.000038535 -0.000077880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145884 RMS 0.000242542 Leave Link 716 at Sun Oct 8 02:42:17 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822277 RMS 0.000317274 Search for a local minimum. Step number 74 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31727D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 64 66 65 68 67 70 71 73 74 DE= -2.74D-04 DEPred=-3.25D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.4090D-02 5.2729D-01 Trust test= 8.43D-01 RLast= 1.76D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 ITU= -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00097 0.00180 0.00209 0.00216 0.00230 Eigenvalues --- 0.00230 0.00231 0.00234 0.00235 0.00236 Eigenvalues --- 0.00246 0.00250 0.00252 0.00264 0.00269 Eigenvalues --- 0.00323 0.00356 0.00450 0.00623 0.00659 Eigenvalues --- 0.00773 0.00852 0.00971 0.01081 0.01156 Eigenvalues --- 0.01229 0.01264 0.01317 0.01330 0.01367 Eigenvalues --- 0.01419 0.01493 0.01620 0.01828 0.01909 Eigenvalues --- 0.02068 0.02073 0.02077 0.02093 0.02112 Eigenvalues --- 0.02117 0.02123 0.02137 0.02139 0.02148 Eigenvalues --- 0.02162 0.02163 0.02179 0.02183 0.02185 Eigenvalues --- 0.02196 0.02212 0.02243 0.02261 0.02437 Eigenvalues --- 0.02523 0.02670 0.03004 0.03274 0.03288 Eigenvalues --- 0.03603 0.03708 0.03746 0.03766 0.03833 Eigenvalues --- 0.03962 0.03973 0.04189 0.04552 0.04710 Eigenvalues --- 0.04803 0.04837 0.04882 0.04926 0.04973 Eigenvalues --- 0.04993 0.05046 0.05168 0.05214 0.05287 Eigenvalues --- 0.05342 0.05368 0.05381 0.05390 0.05426 Eigenvalues --- 0.05429 0.05434 0.05442 0.05448 0.05452 Eigenvalues --- 0.05460 0.05463 0.05464 0.05475 0.05495 Eigenvalues --- 0.05506 0.05529 0.05531 0.05539 0.05548 Eigenvalues --- 0.05553 0.05565 0.05568 0.05576 0.05581 Eigenvalues --- 0.05588 0.05592 0.05599 0.05609 0.05614 Eigenvalues --- 0.05648 0.05668 0.05693 0.05726 0.05763 Eigenvalues --- 0.05835 0.05893 0.05990 0.06819 0.07575 Eigenvalues --- 0.07814 0.08207 0.09368 0.10532 0.11060 Eigenvalues --- 0.12491 0.13133 0.13890 0.14616 0.14766 Eigenvalues --- 0.14909 0.15209 0.15424 0.15614 0.15687 Eigenvalues --- 0.15742 0.15890 0.15906 0.15934 0.15958 Eigenvalues --- 0.15969 0.15979 0.15988 0.15992 0.15992 Eigenvalues --- 0.15995 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16005 0.16005 0.16010 0.16014 0.16016 Eigenvalues --- 0.16020 0.16023 0.16030 0.16035 0.16045 Eigenvalues --- 0.16047 0.16059 0.16070 0.16081 0.16088 Eigenvalues --- 0.16111 0.16130 0.16160 0.16181 0.16208 Eigenvalues --- 0.16250 0.16264 0.16366 0.16386 0.16562 Eigenvalues --- 0.16684 0.17039 0.17178 0.17314 0.17623 Eigenvalues --- 0.17817 0.18125 0.18309 0.18438 0.18714 Eigenvalues --- 0.18895 0.18991 0.19232 0.19722 0.19830 Eigenvalues --- 0.20765 0.21902 0.21991 0.22151 0.22168 Eigenvalues --- 0.22295 0.23248 0.23521 0.23654 0.23766 Eigenvalues --- 0.24036 0.24697 0.24735 0.24908 0.24951 Eigenvalues --- 0.25090 0.25987 0.26285 0.26879 0.27524 Eigenvalues --- 0.28067 0.28151 0.28242 0.28256 0.28297 Eigenvalues --- 0.28326 0.28371 0.28393 0.28420 0.28465 Eigenvalues --- 0.28549 0.28563 0.28611 0.28669 0.28849 Eigenvalues --- 0.28992 0.29140 0.29578 0.29687 0.30334 Eigenvalues --- 0.30635 0.30755 0.31430 0.31535 0.31950 Eigenvalues --- 0.33068 0.33189 0.33492 0.33620 0.33767 Eigenvalues --- 0.33785 0.33788 0.33792 0.33794 0.33800 Eigenvalues --- 0.33804 0.33810 0.33815 0.33824 0.33840 Eigenvalues --- 0.33841 0.33849 0.33856 0.33868 0.33869 Eigenvalues --- 0.33876 0.33885 0.33890 0.33895 0.33898 Eigenvalues --- 0.33899 0.33913 0.33916 0.33922 0.33933 Eigenvalues --- 0.33936 0.33944 0.33954 0.33962 0.33982 Eigenvalues --- 0.34013 0.34028 0.34043 0.34058 0.34091 Eigenvalues --- 0.34125 0.34138 0.34162 0.34204 0.34224 Eigenvalues --- 0.34280 0.34286 0.34397 0.34437 0.34476 Eigenvalues --- 0.34535 0.34575 0.34743 0.34817 0.34891 Eigenvalues --- 0.34916 0.34919 0.34920 0.34923 0.34953 Eigenvalues --- 0.34987 0.34995 0.35031 0.35058 0.35157 Eigenvalues --- 0.35293 0.35366 0.35537 0.35933 0.36285 Eigenvalues --- 0.37078 0.38448 0.38960 0.39735 0.40131 Eigenvalues --- 0.41976 0.42064 0.42822 0.43139 0.43869 Eigenvalues --- 0.44361 0.45161 0.45225 0.45420 0.45507 Eigenvalues --- 0.45548 0.45597 0.45791 0.46553 0.46615 Eigenvalues --- 0.46689 0.47043 0.48143 0.51544 0.61696 Eigenvalues --- 0.66923 0.76001 0.81658 0.98951 1.17663 Eigenvalues --- 2.08490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 RFO step: Lambda=-1.14983284D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.74D-04 SmlDif= 1.00D-05 RMS Error= 0.9466458458D-03 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94838 0.05162 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.18518740 RMS(Int)= 0.00283431 Iteration 2 RMS(Cart)= 0.01030145 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 ITry= 1 IFail=0 DXMaxC= 8.26D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73889 -0.00003 -0.00059 0.00267 0.00208 4.74098 R2 3.79081 0.00017 -0.00008 0.00930 0.00922 3.80003 R3 3.79518 0.00132 -0.00015 0.00495 0.00480 3.79998 R4 4.71408 -0.00100 0.00015 -0.01257 -0.01242 4.70166 R5 3.80427 -0.00015 -0.00003 0.00286 0.00283 3.80710 R6 3.80718 0.00026 0.00004 0.00399 0.00403 3.81121 R7 2.67929 -0.00016 -0.00001 0.00076 0.00075 2.68004 R8 2.68488 0.00040 0.00005 0.00094 0.00098 2.68586 R9 2.65055 -0.00001 -0.00004 0.00062 0.00058 2.65113 R10 2.88395 -0.00048 -0.00003 -0.00059 -0.00062 2.88333 R11 2.05678 0.00013 0.00000 0.00030 0.00030 2.05708 R12 2.63062 0.00024 -0.00002 -0.00018 -0.00021 2.63041 R13 2.05782 -0.00005 0.00000 -0.00001 -0.00001 2.05781 R14 2.63072 -0.00017 0.00001 -0.00059 -0.00058 2.63014 R15 2.05638 0.00034 -0.00001 0.00050 0.00049 2.05686 R16 2.65085 -0.00067 0.00005 -0.00088 -0.00083 2.65002 R17 2.89242 -0.00098 0.00009 -0.00296 -0.00287 2.88955 R18 2.07003 0.00013 0.00000 -0.00097 -0.00097 2.06907 R19 2.91593 -0.00042 0.00001 -0.00043 -0.00043 2.91551 R20 2.91119 -0.00010 0.00001 -0.00152 -0.00151 2.90968 R21 2.07479 0.00015 0.00000 0.00020 0.00020 2.07500 R22 2.07543 -0.00002 0.00002 -0.00042 -0.00040 2.07502 R23 2.07388 0.00003 0.00000 0.00008 0.00008 2.07396 R24 2.07388 -0.00009 -0.00001 0.00089 0.00088 2.07475 R25 2.07598 0.00002 0.00000 0.00001 0.00001 2.07599 R26 2.07671 0.00000 0.00000 0.00003 0.00003 2.07675 R27 2.06663 -0.00031 0.00007 -0.00362 -0.00355 2.06308 R28 2.91151 -0.00039 0.00001 0.00048 0.00050 2.91201 R29 2.91510 0.00041 -0.00004 0.00127 0.00124 2.91634 R30 2.07656 -0.00009 0.00000 -0.00006 -0.00006 2.07650 R31 2.07567 0.00003 -0.00001 -0.00007 -0.00008 2.07559 R32 2.06809 0.00015 -0.00004 0.00110 0.00106 2.06916 R33 2.07422 0.00004 -0.00001 0.00021 0.00020 2.07443 R34 2.07650 -0.00005 0.00000 -0.00004 -0.00004 2.07646 R35 2.07434 0.00020 -0.00001 0.00064 0.00063 2.07497 R36 2.68200 0.00032 0.00005 -0.00204 -0.00200 2.67999 R37 2.67512 0.00157 -0.00013 0.00423 0.00409 2.67921 R38 2.64984 0.00023 0.00000 0.00041 0.00041 2.65025 R39 2.88656 -0.00066 0.00000 0.00238 0.00238 2.88894 R40 2.05684 0.00013 0.00000 0.00008 0.00007 2.05691 R41 2.63335 -0.00027 0.00001 -0.00033 -0.00031 2.63304 R42 2.05776 0.00000 0.00000 -0.00017 -0.00017 2.05760 R43 2.63052 -0.00026 -0.00001 0.00137 0.00137 2.63189 R44 2.05617 0.00012 -0.00003 0.00024 0.00021 2.05638 R45 2.64945 0.00015 0.00003 -0.00061 -0.00058 2.64887 R46 2.88786 0.00001 0.00003 -0.00018 -0.00015 2.88772 R47 2.06096 -0.00004 -0.00004 0.00346 0.00341 2.06438 R48 2.91539 -0.00036 0.00004 0.00093 0.00097 2.91636 R49 2.91123 0.00020 -0.00002 0.00065 0.00063 2.91186 R50 2.07608 0.00014 0.00000 -0.00001 -0.00001 2.07607 R51 2.07521 0.00011 -0.00001 0.00035 0.00034 2.07556 R52 2.06838 0.00014 0.00003 -0.00120 -0.00118 2.06720 R53 2.07263 -0.00006 0.00004 -0.00111 -0.00107 2.07156 R54 2.07646 0.00004 -0.00001 0.00007 0.00007 2.07653 R55 2.07559 -0.00001 -0.00001 0.00031 0.00031 2.07589 R56 2.07529 -0.00016 0.00000 0.00106 0.00106 2.07635 R57 2.91157 0.00021 0.00000 -0.00129 -0.00130 2.91028 R58 2.91210 -0.00002 0.00002 -0.00180 -0.00178 2.91032 R59 2.07451 -0.00024 0.00000 -0.00107 -0.00108 2.07343 R60 2.07646 -0.00001 0.00001 -0.00002 -0.00002 2.07645 R61 2.07281 0.00028 0.00005 -0.00055 -0.00050 2.07231 R62 2.07410 -0.00016 -0.00001 -0.00064 -0.00065 2.07345 R63 2.07528 0.00006 -0.00001 -0.00016 -0.00017 2.07511 R64 2.07523 -0.00017 0.00000 -0.00053 -0.00053 2.07470 R65 2.67954 -0.00058 -0.00004 0.00181 0.00178 2.68131 R66 2.68428 0.00074 0.00004 -0.00134 -0.00130 2.68298 R67 2.65100 0.00034 -0.00001 0.00058 0.00057 2.65157 R68 2.88379 0.00015 0.00001 0.00066 0.00067 2.88446 R69 2.05680 -0.00015 -0.00001 0.00020 0.00019 2.05699 R70 2.63052 0.00001 0.00000 0.00047 0.00047 2.63100 R71 2.05780 0.00003 0.00000 0.00011 0.00011 2.05790 R72 2.63051 -0.00006 0.00001 -0.00060 -0.00058 2.62993 R73 2.05725 0.00004 0.00001 -0.00029 -0.00028 2.05696 R74 2.65000 0.00003 0.00000 0.00016 0.00016 2.65016 R75 2.88921 0.00035 0.00000 0.00039 0.00039 2.88960 R76 2.07109 0.00010 0.00003 -0.00047 -0.00044 2.07065 R77 2.91747 -0.00072 0.00003 -0.00070 -0.00067 2.91680 R78 2.90862 0.00045 -0.00004 0.00109 0.00104 2.90966 R79 2.07572 -0.00026 0.00001 -0.00077 -0.00076 2.07496 R80 2.07200 0.00009 -0.00003 0.00127 0.00124 2.07324 R81 2.07174 0.00006 0.00000 0.00036 0.00036 2.07211 R82 2.07268 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-0.00105 0.07472 0.07367 -0.94216 D211 -3.10819 0.00034 -0.00101 0.07680 0.07579 -3.03239 D212 1.08137 0.00024 -0.00101 0.07416 0.07315 1.15451 D213 1.07085 -0.00002 -0.00103 0.07115 0.07012 1.14097 D214 -1.02151 0.00004 -0.00099 0.07324 0.07225 -0.94926 D215 -3.11515 -0.00006 -0.00099 0.07060 0.06960 -3.04555 D216 3.09195 -0.00018 -0.00094 0.06710 0.06616 -3.12508 D217 0.99958 -0.00012 -0.00090 0.06919 0.06829 1.06787 D218 -1.09405 -0.00022 -0.00090 0.06654 0.06564 -1.02841 D219 3.13633 0.00018 0.00006 0.00730 0.00736 -3.13950 D220 1.04109 0.00016 0.00008 0.00659 0.00667 1.04775 D221 -1.06574 0.00016 0.00007 0.00673 0.00681 -1.05894 D222 1.04386 -0.00013 0.00004 0.00652 0.00656 1.05041 D223 -1.05138 -0.00014 0.00006 0.00581 0.00586 -1.04552 D224 3.12497 -0.00014 0.00005 0.00595 0.00600 3.13097 D225 -0.97752 0.00000 0.00005 0.00688 0.00693 -0.97059 D226 -3.07276 -0.00002 0.00007 0.00617 0.00623 -3.06653 D227 1.10359 -0.00002 0.00006 0.00631 0.00637 1.10997 D228 -0.97612 -0.00002 0.00002 0.00478 0.00481 -0.97131 D229 -3.07531 -0.00006 0.00002 0.00377 0.00379 -3.07152 D230 1.12071 -0.00003 0.00002 0.00448 0.00450 1.12521 D231 1.08418 0.00000 0.00004 0.00323 0.00328 1.08745 D232 -1.01501 -0.00004 0.00004 0.00222 0.00226 -1.01276 D233 -3.10218 -0.00001 0.00004 0.00292 0.00297 -3.09921 D234 3.11472 0.00010 0.00002 0.00392 0.00394 3.11866 D235 1.01553 0.00006 0.00002 0.00290 0.00292 1.01845 D236 -1.07163 0.00009 0.00002 0.00361 0.00363 -1.06800 D237 -3.10337 -0.00006 -0.00024 -0.00075 -0.00099 -3.10435 D238 0.07441 -0.00021 -0.00002 -0.00872 -0.00875 0.06566 D239 0.03609 0.00005 0.00006 -0.00590 -0.00583 0.03026 D240 -3.06932 -0.00010 0.00028 -0.01386 -0.01359 -3.08291 D241 3.11015 0.00014 0.00025 0.00097 0.00122 3.11137 D242 -0.08356 0.00002 0.00013 0.00377 0.00390 -0.07966 D243 -0.02942 0.00004 -0.00005 0.00586 0.00581 -0.02361 D244 3.06006 -0.00008 -0.00017 0.00866 0.00849 3.06854 D245 3.13208 -0.00005 0.00006 0.00078 0.00084 3.13293 D246 -0.01493 -0.00009 -0.00001 0.00132 0.00131 -0.01362 D247 -0.04281 0.00006 -0.00014 0.00822 0.00807 -0.03474 D248 3.09336 0.00002 -0.00021 0.00876 0.00854 3.10190 D249 -0.03876 0.00019 0.00005 0.01222 0.01227 -0.02650 D250 -2.09851 0.00046 -0.00003 0.01319 0.01316 -2.08535 D251 2.01215 0.00040 0.00007 0.01755 0.01762 2.02978 D252 3.13842 0.00004 0.00026 0.00434 0.00460 -3.14016 D253 1.07868 0.00032 0.00018 0.00531 0.00549 1.08417 D254 -1.09385 0.00025 0.00029 0.00967 0.00996 -1.08389 D255 3.13631 0.00003 0.00004 0.00006 0.00010 3.13641 D256 -0.01297 0.00005 -0.00006 0.00321 0.00315 -0.00983 D257 -0.01075 -0.00001 -0.00003 0.00060 0.00057 -0.01018 D258 3.12315 0.00001 -0.00013 0.00375 0.00362 3.12677 D259 -3.12499 -0.00006 0.00007 -0.00420 -0.00413 -3.12912 D260 0.02006 0.00003 0.00008 -0.00325 -0.00317 0.01689 D261 0.00892 -0.00004 -0.00004 -0.00105 -0.00109 0.00783 D262 -3.12922 0.00005 -0.00002 -0.00010 -0.00013 -3.12935 D263 0.00104 -0.00007 -0.00002 -0.00125 -0.00127 -0.00023 D264 -3.08935 0.00000 0.00009 -0.00399 -0.00391 -3.09325 D265 -3.13708 0.00002 -0.00001 -0.00030 -0.00031 -3.13739 D266 0.05571 0.00010 0.00010 -0.00304 -0.00294 0.05277 D267 0.59140 0.00023 0.00021 -0.00937 -0.00916 0.58224 D268 -1.43860 0.00056 0.00022 -0.01007 -0.00985 -1.44846 D269 2.66452 0.00006 0.00019 -0.00992 -0.00974 2.65479 D270 -2.60262 0.00012 0.00009 -0.00649 -0.00639 -2.60901 D271 1.65057 0.00045 0.00010 -0.00719 -0.00709 1.64348 D272 -0.52949 -0.00005 0.00007 -0.00704 -0.00697 -0.53647 D273 -1.08527 -0.00008 0.00020 -0.01767 -0.01747 -1.10274 D274 3.11429 -0.00014 0.00023 -0.01689 -0.01667 3.09762 D275 1.02394 -0.00004 0.00019 -0.01629 -0.01610 1.00783 D276 3.11450 0.00012 0.00011 -0.01799 -0.01788 3.09662 D277 1.03088 0.00006 0.00013 -0.01722 -0.01708 1.01379 D278 -1.05948 0.00016 0.00010 -0.01661 -0.01651 -1.07600 D279 1.08602 -0.00003 0.00013 -0.01901 -0.01887 1.06715 D280 -0.99760 -0.00009 0.00015 -0.01823 -0.01807 -1.01567 D281 -3.08796 0.00001 0.00012 -0.01762 -0.01750 -3.10546 D282 -0.96307 0.00000 -0.00026 0.00559 0.00533 -0.95775 D283 -3.06141 0.00006 -0.00028 0.00483 0.00455 -3.05686 D284 1.13322 0.00001 -0.00026 0.00598 0.00572 1.13894 D285 1.10893 0.00000 -0.00020 0.00996 0.00976 1.11870 D286 -0.98941 0.00006 -0.00022 0.00920 0.00898 -0.98042 D287 -3.07796 0.00001 -0.00019 0.01035 0.01016 -3.06780 D288 3.13396 -0.00014 -0.00019 0.00876 0.00857 -3.14066 D289 1.03562 -0.00008 -0.00021 0.00800 0.00779 1.04341 D290 -1.05294 -0.00013 -0.00019 0.00915 0.00896 -1.04397 D291 -1.12110 0.00009 0.00038 -0.00641 -0.00603 -1.12713 D292 3.07030 -0.00003 0.00034 -0.00488 -0.00454 3.06577 D293 0.96558 0.00000 0.00039 -0.00705 -0.00667 0.95891 D294 3.12993 0.00006 0.00041 -0.00718 -0.00676 3.12317 D295 1.03815 -0.00007 0.00038 -0.00564 -0.00527 1.03288 D296 -1.06657 -0.00003 0.00042 -0.00782 -0.00740 -1.07397 D297 1.10211 0.00011 0.00036 -0.00553 -0.00518 1.09693 D298 -0.98967 -0.00002 0.00032 -0.00400 -0.00368 -0.99335 D299 -3.09439 0.00002 0.00036 -0.00618 -0.00581 -3.10021 D300 -0.91953 -0.00010 -0.00032 0.01061 0.01028 -0.90925 D301 -3.01558 -0.00010 -0.00033 0.01082 0.01049 -3.00509 D302 1.19533 -0.00015 -0.00037 0.01203 0.01166 1.20699 D303 1.15903 0.00012 -0.00039 0.01092 0.01054 1.16956 D304 -0.93702 0.00012 -0.00039 0.01114 0.01074 -0.92628 D305 -3.00930 0.00007 -0.00043 0.01234 0.01191 -2.99739 D306 -3.09242 0.00014 -0.00035 0.01021 0.00985 -3.08257 D307 1.09472 0.00014 -0.00036 0.01042 0.01006 1.10477 D308 -0.97756 0.00009 -0.00040 0.01163 0.01123 -0.96633 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.825907 0.001800 NO RMS Displacement 0.190787 0.001200 NO Predicted change in Energy=-2.812400D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 02:42:44 2017, MaxMem= 2147483648 cpu: 183.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.23D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.962753 -0.288442 0.861344 2 33 0 -1.965731 0.070154 0.842113 3 32 0 -0.030877 -0.367195 -0.659642 4 6 0 3.383405 -1.611797 0.337740 5 6 0 3.088734 -2.863095 -0.261225 6 6 0 4.147130 -3.653088 -0.734393 7 1 0 3.918066 -4.592350 -1.234673 8 6 0 5.474077 -3.271795 -0.557311 9 1 0 6.282573 -3.898092 -0.931338 10 6 0 5.756366 -2.100014 0.138664 11 1 0 6.791620 -1.824632 0.331350 12 6 0 4.734442 -1.260425 0.604810 13 6 0 1.677804 -3.418148 -0.432229 14 1 0 0.972839 -2.759056 0.084910 15 6 0 1.522312 -4.807119 0.221126 16 1 0 2.152914 -5.555623 -0.276645 17 1 0 0.477843 -5.137528 0.146029 18 1 0 1.804074 -4.774226 1.281324 19 6 0 1.259844 -3.456912 -1.913644 20 1 0 1.344811 -2.462864 -2.371967 21 1 0 0.217342 -3.790309 -2.007924 22 1 0 1.902462 -4.149097 -2.475475 23 6 0 5.156667 -0.048420 1.435997 24 1 0 4.263783 0.487336 1.764033 25 6 0 6.019696 0.945169 0.634403 26 1 0 6.948440 0.464623 0.296842 27 1 0 6.291803 1.800653 1.267246 28 1 0 5.479585 1.321921 -0.240385 29 6 0 5.890179 -0.496502 2.717728 30 1 0 5.267635 -1.180834 3.308627 31 1 0 6.133195 0.379639 3.334750 32 1 0 6.828359 -1.012726 2.474850 33 6 0 2.711388 1.355591 -0.021985 34 6 0 3.013757 1.413351 -1.406364 35 6 0 3.412971 2.641781 -1.952680 36 1 0 3.648996 2.693161 -3.014010 37 6 0 3.506564 3.792797 -1.173053 38 1 0 3.805361 4.738025 -1.623410 39 6 0 3.227439 3.721522 0.189561 40 1 0 3.313876 4.615835 0.803475 41 6 0 2.844558 2.512512 0.786652 42 6 0 2.954552 0.215630 -2.354554 43 1 0 2.547812 -0.642108 -1.813972 44 6 0 4.367841 -0.192696 -2.821005 45 1 0 4.843137 0.622823 -3.383107 46 1 0 4.305052 -1.071512 -3.476813 47 1 0 5.001705 -0.446360 -1.966298 48 6 0 2.035926 0.466273 -3.566016 49 1 0 1.026559 0.746907 -3.243327 50 1 0 1.967633 -0.447557 -4.172422 51 1 0 2.423492 1.267889 -4.209397 52 6 0 2.591985 2.493536 2.293628 53 1 0 2.614305 1.445545 2.622998 54 6 0 1.188525 3.032191 2.628164 55 1 0 1.068623 4.056290 2.253034 56 1 0 1.029574 3.036831 3.715405 57 1 0 0.415844 2.404664 2.168003 58 6 0 3.682545 3.230050 3.093661 59 1 0 4.679709 2.867307 2.814409 60 1 0 3.532115 3.056790 4.167523 61 1 0 3.652783 4.314528 2.925218 62 6 0 -3.053683 1.666525 0.270544 63 6 0 -2.496407 2.798162 -0.379139 64 6 0 -3.362337 3.785396 -0.873468 65 1 0 -2.940793 4.637029 -1.404394 66 6 0 -4.739403 3.707805 -0.683555 67 1 0 -5.394453 4.479903 -1.084407 68 6 0 -5.264775 2.654481 0.058951 69 1 0 -6.332745 2.618592 0.266260 70 6 0 -4.443396 1.633826 0.559296 71 6 0 -0.998709 3.027287 -0.564251 72 1 0 -0.452614 2.285708 0.029457 73 6 0 -0.553780 4.415815 -0.057858 74 1 0 -0.966702 5.213684 -0.689166 75 1 0 0.540707 4.480907 -0.096717 76 1 0 -0.883329 4.592088 0.972997 77 6 0 -0.568937 2.853033 -2.032477 78 1 0 -0.885807 1.880460 -2.428106 79 1 0 0.523092 2.913657 -2.113573 80 1 0 -1.018442 3.641834 -2.651800 81 6 0 -5.103263 0.593603 1.465214 82 1 0 -4.340941 -0.114417 1.806246 83 6 0 -3.084000 -1.372409 -0.015792 84 6 0 -3.482905 -1.320725 -1.373083 85 6 0 -4.299785 -2.349282 -1.871897 86 1 0 -4.614739 -2.307666 -2.913197 87 6 0 -4.704785 -3.411414 -1.071318 88 1 0 -5.342083 -4.195074 -1.478165 89 6 0 -4.283659 -3.468608 0.256635 90 1 0 -4.592091 -4.306197 0.877313 91 6 0 -3.475949 -2.463328 0.802632 92 6 0 -3.063069 -0.239193 -2.365792 93 1 0 -2.435069 0.491672 -1.853322 94 6 0 -4.271012 0.533172 -2.928426 95 1 0 -4.929931 -0.134317 -3.501183 96 1 0 -3.922516 1.328199 -3.601338 97 1 0 -4.850134 0.992519 -2.121659 98 6 0 -2.221283 -0.841373 -3.510121 99 1 0 -1.357202 -1.395479 -3.118783 100 1 0 -1.854455 -0.041402 -4.167824 101 1 0 -2.821436 -1.534166 -4.115832 102 6 0 -2.982202 -2.592302 2.242068 103 1 0 -2.876144 -1.575292 2.647939 104 6 0 -1.580457 -3.240289 2.254078 105 1 0 -1.641823 -4.269053 1.872646 106 1 0 -1.178096 -3.269769 3.276167 107 1 0 -0.878610 -2.684277 1.618065 108 6 0 -3.931688 -3.352389 3.184673 109 1 0 -4.950157 -2.944821 3.146276 110 1 0 -3.563158 -3.272831 4.215667 111 1 0 -3.977934 -4.420866 2.933796 112 6 0 -6.193922 -0.219311 0.743513 113 1 0 -6.637371 -0.948767 1.434588 114 1 0 -5.780502 -0.760676 -0.112824 115 1 0 -6.995412 0.442473 0.387018 116 6 0 -5.668690 1.269048 2.733547 117 1 0 -4.887021 1.830004 3.262007 118 1 0 -6.077506 0.508333 3.413201 119 1 0 -6.475817 1.968357 2.478379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760842 0.0414877 0.0352858 Leave Link 202 at Sun Oct 8 02:42:45 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10947.7682021715 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3356434906 Hartrees. Nuclear repulsion after empirical dispersion term = 10947.4325586808 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 02:42:45 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.76D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8729063435 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1555 1555 1555 1555 1555 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 02:50:20 2017, MaxMem= 2147483648 cpu: 3630.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 02:50:20 2017, MaxMem= 2147483648 cpu: 4.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.003059 -0.002600 0.013379 Ang= -1.60 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0068 S= 1.0023 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25598421697 Leave Link 401 at Sun Oct 8 02:51:10 2017, MaxMem= 2147483648 cpu: 360.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.14124786766 DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.14124786766 IErMin= 1 ErrMin= 3.84D-03 ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 Gap= 0.413 Goal= None Shift= 0.000 GapD= 0.413 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.10D-04 MaxDP=1.55D-02 OVMax= 4.02D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.10D-04 CP: 9.99D-01 E= -8421.22409225523 Delta-E= -0.082844387573 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22409225523 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 4.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 2.26D-01 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: 0.183D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.182D-01 0.982D+00 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=3.07D-02 DE=-8.28D-02 OVMax= 4.23D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.20D-05 CP: 9.99D-01 9.24D-01 E= -8421.21595894452 Delta-E= 0.008133310712 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22409225523 IErMin= 2 ErrMin= 4.73D-04 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 3.97D-03 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: -0.132D-02 0.738D+00 0.263D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: -0.286D-03 0.800D+00 0.200D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=1.90D-02 DE= 8.13D-03 OVMax= 2.67D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.43D-05 CP: 9.99D-01 9.59D-01 4.79D-01 E= -8421.22488307953 Delta-E= -0.008924135011 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22488307953 IErMin= 4 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.153D-02 0.423D+00 0.333D-01 0.545D+00 Coeff-En: 0.000D+00 0.333D+00 0.000D+00 0.667D+00 Coeff: -0.152D-02 0.423D+00 0.332D-01 0.546D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=5.14D-03 DE=-8.92D-03 OVMax= 7.84D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.81D-06 CP: 9.99D-01 9.76D-01 3.00D-01 8.36D-01 E= -8421.22536869675 Delta-E= -0.000485617224 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22536869675 IErMin= 5 ErrMin= 7.32D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 1.54D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-03 0.197D+00-0.878D-02 0.369D+00 0.443D+00 Coeff: -0.808D-03 0.197D+00-0.878D-02 0.369D+00 0.443D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=9.53D-04 DE=-4.86D-04 OVMax= 1.31D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22701011637 Delta-E= -0.001641419622 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22701011637 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=9.53D-04 DE=-1.64D-03 OVMax= 1.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -8421.22700670107 Delta-E= 0.000003415302 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22701011637 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D+00 0.490D+00 Coeff: 0.510D+00 0.490D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=4.02D-04 DE= 3.42D-06 OVMax= 1.73D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.01D+00 E= -8421.22700765477 Delta-E= -0.000000953700 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22701011637 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 4.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-01 0.475D+00 0.484D+00 Coeff: 0.409D-01 0.475D+00 0.484D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=3.71D-04 DE=-9.54D-07 OVMax= 1.07D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.02D+00 5.49D-01 E= -8421.22701993864 Delta-E= -0.000012283865 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22701993864 IErMin= 4 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 4.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.309D+00 0.348D+00 0.346D+00 Coeff: -0.298D-02 0.309D+00 0.348D+00 0.346D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=3.35D-04 DE=-1.23D-05 OVMax= 6.61D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 1.03D+00 5.85D-01 5.02D-01 E= -8421.22702096976 Delta-E= -0.000001031123 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22702096976 IErMin= 5 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 4.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.186D+00 0.213D+00 0.245D+00 0.361D+00 Coeff: -0.494D-02 0.186D+00 0.213D+00 0.245D+00 0.361D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=7.07D-05 DE=-1.03D-06 OVMax= 4.22D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.03D+00 5.67D-01 5.42D-01 5.87D-01 E= -8421.22702103999 Delta-E= -0.000000070231 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22702103999 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.919D-01 0.106D+00 0.130D+00 0.300D+00 0.375D+00 Coeff: -0.340D-02 0.919D-01 0.106D+00 0.130D+00 0.300D+00 0.375D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.94D-05 DE=-7.02D-08 OVMax= 2.68D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.03D+00 5.71D-01 5.16D-01 6.98D-01 CP: 5.07D-01 E= -8421.22702105751 Delta-E= -0.000000017517 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22702105751 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.150D-01 0.180D-01 0.248D-01 0.136D+00 0.358D+00 Coeff-Com: 0.450D+00 Coeff: -0.123D-02 0.150D-01 0.180D-01 0.248D-01 0.136D+00 0.358D+00 Coeff: 0.450D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=1.41D-05 DE=-1.75D-08 OVMax= 8.11D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.58D-08 CP: 1.00D+00 1.03D+00 5.72D-01 5.20D-01 7.00D-01 CP: 6.94D-01 7.08D-01 E= -8421.22702106420 Delta-E= -0.000000006690 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22702106420 IErMin= 8 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03-0.327D-02-0.327D-02-0.125D-02 0.433D-01 0.178D+00 Coeff-Com: 0.273D+00 0.514D+00 Coeff: -0.312D-03-0.327D-02-0.327D-02-0.125D-02 0.433D-01 0.178D+00 Coeff: 0.273D+00 0.514D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=3.17D-06 DE=-6.69D-09 OVMax= 9.72D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.03D+00 5.72D-01 5.21D-01 7.11D-01 CP: 7.04D-01 7.67D-01 1.02D+00 E= -8421.22702106392 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22702106420 IErMin= 9 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04-0.567D-02-0.636D-02-0.568D-02 0.185D-03 0.496D-01 Coeff-Com: 0.916D-01 0.391D+00 0.485D+00 Coeff: 0.361D-04-0.567D-02-0.636D-02-0.568D-02 0.185D-03 0.496D-01 Coeff: 0.916D-01 0.391D+00 0.485D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=3.58D-06 DE= 2.76D-10 OVMax= 4.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.23D-09 CP: 1.00D+00 1.03D+00 5.73D-01 5.25D-01 7.15D-01 CP: 7.14D-01 7.88D-01 1.06D+00 7.71D-01 E= -8421.22702106498 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22702106498 IErMin=10 ErrMin= 8.13D-08 ErrMax= 8.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 5.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.333D-02-0.388D-02-0.399D-02-0.133D-01-0.146D-01 Coeff-Com: -0.149D-01 0.133D+00 0.350D+00 0.572D+00 Coeff: 0.124D-03-0.333D-02-0.388D-02-0.399D-02-0.133D-01-0.146D-01 Coeff: -0.149D-01 0.133D+00 0.350D+00 0.572D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.15D-06 DE=-1.06D-09 OVMax= 2.82D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.25D-09 CP: 1.00D+00 1.03D+00 5.73D-01 5.25D-01 7.19D-01 CP: 7.21D-01 7.94D-01 1.11D+00 9.05D-01 9.84D-01 E= -8421.22702106561 Delta-E= -0.000000000633 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22702106561 IErMin=11 ErrMin= 4.26D-08 ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-04-0.478D-03-0.627D-03-0.918D-03-0.871D-02-0.232D-01 Coeff-Com: -0.375D-01-0.236D-01 0.949D-01 0.356D+00 0.644D+00 Coeff: 0.626D-04-0.478D-03-0.627D-03-0.918D-03-0.871D-02-0.232D-01 Coeff: -0.375D-01-0.236D-01 0.949D-01 0.356D+00 0.644D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=5.23D-07 DE=-6.33D-10 OVMax= 1.52D-06 SCF Done: E(UB97D) = -8421.22702107 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403774310153D+03 PE=-4.190202260522D+04 EE= 1.412958871532D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 03:08:34 2017, MaxMem= 2147483648 cpu: 8170.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 03:08:36 2017, MaxMem= 2147483648 cpu: 15.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 03:08:36 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 03:10:32 2017, MaxMem= 2147483648 cpu: 929.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.57425394D-01 3.22887723D-02-1.11048414D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000039205 0.000870375 -0.000558719 2 33 -0.000949902 -0.000680082 -0.001045010 3 32 -0.000658518 0.000506213 0.000940094 4 6 -0.000067155 0.000643870 0.000498129 5 6 0.000506861 -0.000290635 -0.000882590 6 6 -0.000110540 0.000362786 0.000624752 7 1 0.000072134 0.000153414 0.000054891 8 6 -0.000026964 0.000021520 -0.000034965 9 1 0.000073096 0.000019322 -0.000068669 10 6 -0.000032011 -0.000416331 0.000057503 11 1 0.000029318 -0.000262270 0.000161265 12 6 0.000588942 0.000126914 0.000158313 13 6 0.000113702 0.000004896 0.000744625 14 1 0.000465406 -0.000157807 0.000761721 15 6 -0.000364457 -0.000419686 -0.000349102 16 1 -0.000076812 0.000045355 -0.000071181 17 1 0.000105867 -0.000100265 -0.000027071 18 1 0.000068302 -0.000070606 0.000009679 19 6 -0.000168910 -0.000129768 -0.000272001 20 1 0.000075622 0.000111861 -0.000169778 21 1 -0.000118994 -0.000058469 -0.000153440 22 1 0.000035133 -0.000077124 -0.000102249 23 6 -0.001144731 -0.000411045 -0.000846916 24 1 -0.000857144 0.000409959 0.000005239 25 6 0.000210099 0.000268705 0.000093697 26 1 0.000119121 -0.000019242 -0.000058832 27 1 -0.000007226 -0.000067210 0.000041337 28 1 0.000049916 0.000278455 0.000012142 29 6 0.000075517 0.000216491 0.000191238 30 1 0.000021059 0.000019171 -0.000070843 31 1 0.000044646 0.000018688 0.000049460 32 1 -0.000089334 -0.000009993 0.000024705 33 6 0.000918337 -0.000492724 0.000110266 34 6 0.000456664 0.001015840 -0.000465256 35 6 -0.000107453 -0.000681613 -0.000330522 36 1 -0.000123007 0.000140282 -0.000089999 37 6 -0.000192382 0.000481503 0.000074374 38 1 0.000013949 -0.000023395 -0.000074738 39 6 0.000337774 -0.000178510 -0.000125814 40 1 -0.000188738 0.000052242 0.000071689 41 6 -0.000405737 0.000490232 -0.000123755 42 6 -0.000848351 -0.000190480 0.000322088 43 1 -0.000037248 -0.000553673 -0.000490755 44 6 0.000479897 -0.000028705 -0.000002038 45 1 0.000166574 -0.000205155 -0.000038266 46 1 0.000111912 0.000037525 -0.000101035 47 1 -0.000224171 0.000064054 0.000343901 48 6 0.000228032 0.000030838 -0.000147831 49 1 0.000044912 0.000330708 0.000324182 50 1 0.000068884 -0.000074949 0.000044366 51 1 -0.000353255 -0.000163059 0.000335895 52 6 0.000405634 -0.000320821 0.000028470 53 1 0.000293300 -0.000648688 0.000363554 54 6 -0.000632401 -0.000219624 0.000382124 55 1 -0.000072237 0.000304836 0.000271257 56 1 0.000100507 0.000210991 0.000055827 57 1 0.000715735 -0.000100253 -0.000467325 58 6 -0.000129409 0.000233869 0.000123524 59 1 -0.000211454 -0.000211082 0.000260478 60 1 -0.000085441 -0.000052306 0.000042873 61 1 0.000259604 -0.000122054 -0.000393144 62 6 -0.000689943 -0.001073231 0.000322420 63 6 0.000223976 -0.000112727 0.000116006 64 6 -0.000034736 -0.000080612 -0.000002745 65 1 -0.000022662 0.000103883 0.000038947 66 6 -0.000008744 -0.000019542 -0.000209758 67 1 -0.000011535 -0.000045243 0.000068502 68 6 -0.000004191 0.000390349 0.000007147 69 1 0.000106270 0.000030655 0.000086903 70 6 -0.000000209 -0.000043830 0.000264575 71 6 -0.000248715 -0.000106814 -0.000175043 72 1 0.000136291 0.000022802 -0.000043786 73 6 0.000311135 0.000384082 -0.000319482 74 1 0.000021244 -0.000148306 0.000045698 75 1 0.000098919 0.000152522 -0.000059087 76 1 -0.000141471 0.000504944 0.000174720 77 6 0.000008466 0.000417724 -0.000264784 78 1 0.000191124 -0.000333525 0.000007458 79 1 -0.000020168 -0.000447539 -0.000158880 80 1 0.000144123 0.000129211 -0.000301190 81 6 0.000090736 0.000816107 0.000013122 82 1 0.000539655 -0.000307454 0.000096813 83 6 0.000632441 -0.000479640 -0.000171718 84 6 -0.000121407 -0.000153255 -0.000433508 85 6 -0.000036468 -0.000163548 -0.000219987 86 1 0.000117740 0.000085363 0.000088902 87 6 -0.000073804 -0.000214648 0.000208156 88 1 -0.000003384 0.000035921 -0.000051643 89 6 -0.000088542 0.000155337 0.000070795 90 1 0.000102363 0.000026978 0.000098148 91 6 -0.000544238 0.000136853 0.000617257 92 6 -0.000191199 0.000449070 0.000038387 93 1 0.000356987 0.000393975 0.000083241 94 6 -0.000217229 -0.000145413 -0.000236769 95 1 0.000023632 -0.000021396 0.000159985 96 1 0.000084326 0.000014763 -0.000076502 97 1 0.000131377 -0.000245868 0.000294214 98 6 0.000056846 0.000139034 -0.000243075 99 1 0.000146714 -0.000315021 0.000209673 100 1 -0.000025794 -0.000022621 -0.000011671 101 1 -0.000058807 -0.000090952 0.000103176 102 6 0.000485768 0.000506217 0.000037961 103 1 -0.000069055 0.000513192 0.000372637 104 6 -0.000141467 -0.000105693 -0.000116860 105 1 -0.000106753 -0.000033442 -0.000055907 106 1 -0.000248294 0.000046315 -0.000018834 107 1 0.000301385 -0.000308425 0.000075172 108 6 -0.000194658 -0.000030395 -0.000120052 109 1 0.000083089 -0.000165605 -0.000292307 110 1 -0.000064501 0.000024567 0.000047126 111 1 0.000134653 0.000054731 -0.000023090 112 6 0.000062751 -0.000513984 0.000115572 113 1 0.000005591 0.000019870 -0.000005409 114 1 -0.000066400 0.000046951 -0.000077539 115 1 0.000064738 0.000080138 0.000026784 116 6 -0.000066923 -0.000040304 0.000019577 117 1 -0.000101135 0.000029241 -0.000033550 118 1 0.000007376 0.000019774 -0.000092889 119 1 -0.000000556 0.000005172 -0.000114827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144731 RMS 0.000302656 Leave Link 716 at Sun Oct 8 03:10:32 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950658 RMS 0.000494848 Search for a local minimum. Step number 75 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49485D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 DE= -4.35D-05 DEPred=-2.81D-04 R= 1.55D-01 Trust test= 1.55D-01 RLast= 4.56D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 ITU= 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00166 0.00192 0.00210 0.00218 0.00230 Eigenvalues --- 0.00231 0.00233 0.00234 0.00235 0.00237 Eigenvalues --- 0.00249 0.00252 0.00252 0.00269 0.00284 Eigenvalues --- 0.00323 0.00375 0.00499 0.00622 0.00676 Eigenvalues --- 0.00797 0.00877 0.00969 0.01103 0.01156 Eigenvalues --- 0.01231 0.01264 0.01312 0.01325 0.01358 Eigenvalues --- 0.01418 0.01471 0.01612 0.01883 0.01934 Eigenvalues --- 0.02008 0.02073 0.02090 0.02099 0.02110 Eigenvalues --- 0.02114 0.02123 0.02128 0.02137 0.02146 Eigenvalues --- 0.02162 0.02162 0.02165 0.02180 0.02185 Eigenvalues --- 0.02196 0.02209 0.02246 0.02259 0.02404 Eigenvalues --- 0.02529 0.02742 0.02994 0.03201 0.03300 Eigenvalues --- 0.03566 0.03703 0.03751 0.03780 0.03871 Eigenvalues --- 0.03963 0.03986 0.04146 0.04557 0.04740 Eigenvalues --- 0.04806 0.04876 0.04894 0.04922 0.04973 Eigenvalues --- 0.04996 0.05027 0.05140 0.05220 0.05281 Eigenvalues --- 0.05329 0.05364 0.05376 0.05394 0.05410 Eigenvalues --- 0.05419 0.05430 0.05439 0.05444 0.05445 Eigenvalues --- 0.05454 0.05460 0.05467 0.05480 0.05494 Eigenvalues --- 0.05498 0.05522 0.05538 0.05543 0.05549 Eigenvalues --- 0.05554 0.05557 0.05568 0.05574 0.05580 Eigenvalues --- 0.05586 0.05597 0.05606 0.05616 0.05618 Eigenvalues --- 0.05651 0.05671 0.05687 0.05724 0.05766 Eigenvalues --- 0.05819 0.05908 0.06066 0.06383 0.07508 Eigenvalues --- 0.07952 0.08258 0.09141 0.10236 0.10872 Eigenvalues --- 0.12128 0.13258 0.13897 0.14331 0.14760 Eigenvalues --- 0.14833 0.15195 0.15280 0.15618 0.15697 Eigenvalues --- 0.15779 0.15882 0.15914 0.15920 0.15955 Eigenvalues --- 0.15970 0.15978 0.15988 0.15991 0.15993 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16004 Eigenvalues --- 0.16005 0.16010 0.16011 0.16014 0.16016 Eigenvalues --- 0.16021 0.16024 0.16030 0.16038 0.16044 Eigenvalues --- 0.16047 0.16070 0.16075 0.16080 0.16090 Eigenvalues --- 0.16097 0.16114 0.16136 0.16196 0.16219 Eigenvalues --- 0.16244 0.16265 0.16355 0.16410 0.16568 Eigenvalues --- 0.16624 0.16795 0.17176 0.17291 0.17662 Eigenvalues --- 0.17870 0.18173 0.18321 0.18441 0.18658 Eigenvalues --- 0.18814 0.18990 0.19268 0.19729 0.20211 Eigenvalues --- 0.20816 0.21868 0.22000 0.22148 0.22175 Eigenvalues --- 0.22285 0.23220 0.23480 0.23534 0.23805 Eigenvalues --- 0.24062 0.24723 0.24729 0.24779 0.24933 Eigenvalues --- 0.25088 0.25841 0.26294 0.26884 0.27300 Eigenvalues --- 0.28067 0.28149 0.28237 0.28254 0.28295 Eigenvalues --- 0.28349 0.28392 0.28418 0.28422 0.28473 Eigenvalues --- 0.28552 0.28564 0.28636 0.28725 0.28828 Eigenvalues --- 0.28992 0.29164 0.29652 0.29686 0.30240 Eigenvalues --- 0.30472 0.30751 0.30960 0.31516 0.31690 Eigenvalues --- 0.33089 0.33237 0.33491 0.33652 0.33767 Eigenvalues --- 0.33784 0.33788 0.33790 0.33794 0.33798 Eigenvalues --- 0.33802 0.33811 0.33815 0.33824 0.33830 Eigenvalues --- 0.33841 0.33847 0.33850 0.33868 0.33870 Eigenvalues --- 0.33879 0.33883 0.33891 0.33897 0.33899 Eigenvalues --- 0.33903 0.33913 0.33916 0.33923 0.33924 Eigenvalues --- 0.33935 0.33942 0.33950 0.33962 0.33981 Eigenvalues --- 0.34010 0.34027 0.34038 0.34046 0.34087 Eigenvalues --- 0.34094 0.34129 0.34160 0.34204 0.34222 Eigenvalues --- 0.34280 0.34300 0.34339 0.34426 0.34465 Eigenvalues --- 0.34502 0.34552 0.34701 0.34765 0.34889 Eigenvalues --- 0.34916 0.34919 0.34921 0.34929 0.34953 Eigenvalues --- 0.34991 0.34997 0.35045 0.35063 0.35146 Eigenvalues --- 0.35257 0.35386 0.35563 0.35943 0.36516 Eigenvalues --- 0.37048 0.38164 0.39372 0.39587 0.40192 Eigenvalues --- 0.42001 0.42235 0.42813 0.43208 0.43812 Eigenvalues --- 0.44413 0.45173 0.45233 0.45456 0.45508 Eigenvalues --- 0.45557 0.45622 0.45773 0.46530 0.46612 Eigenvalues --- 0.46679 0.47067 0.48395 0.50729 0.59783 Eigenvalues --- 0.68438 0.75802 0.85037 0.99977 1.15943 Eigenvalues --- 2.09983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 RFO step: Lambda=-2.64599059D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 2.74D-04 SmlDif= 1.00D-05 RMS Error= 0.1093239613D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.38990 0.83396 -0.22386 Iteration 1 RMS(Cart)= 0.09923202 RMS(Int)= 0.00084190 Iteration 2 RMS(Cart)= 0.00243238 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74098 -0.00029 0.00193 -0.00166 0.00028 4.74125 R2 3.80003 0.00029 -0.00518 0.00082 -0.00436 3.79567 R3 3.79998 0.00053 -0.00213 0.00243 0.00030 3.80028 R4 4.70166 -0.00073 0.00677 -0.00803 -0.00126 4.70040 R5 3.80710 0.00062 -0.00156 0.00044 -0.00113 3.80597 R6 3.81121 0.00009 -0.00267 0.00005 -0.00262 3.80860 R7 2.68004 -0.00072 -0.00042 -0.00017 -0.00060 2.67944 R8 2.68586 0.00076 -0.00085 -0.00048 -0.00133 2.68453 R9 2.65113 -0.00016 -0.00016 -0.00001 -0.00017 2.65096 R10 2.88333 -0.00046 0.00052 -0.00103 -0.00051 2.88282 R11 2.05708 0.00010 -0.00020 0.00022 0.00002 2.05710 R12 2.63041 -0.00007 0.00026 0.00041 0.00067 2.63108 R13 2.05781 -0.00003 0.00000 -0.00003 -0.00003 2.05779 R14 2.63014 0.00011 0.00031 -0.00022 0.00009 2.63023 R15 2.05686 0.00013 -0.00022 0.00049 0.00027 2.05713 R16 2.65002 -0.00021 0.00025 -0.00034 -0.00009 2.64993 R17 2.88955 -0.00075 0.00127 -0.00183 -0.00056 2.88899 R18 2.06907 0.00081 0.00059 0.00042 0.00101 2.07007 R19 2.91551 -0.00063 0.00022 -0.00120 -0.00097 2.91453 R20 2.90968 0.00061 0.00084 0.00064 0.00148 2.91115 R21 2.07500 0.00011 -0.00012 0.00024 0.00012 2.07511 R22 2.07502 0.00003 0.00015 -0.00001 0.00014 2.07516 R23 2.07396 0.00000 -0.00004 0.00006 0.00001 2.07398 R24 2.07475 -0.00002 -0.00050 0.00011 -0.00039 2.07436 R25 2.07599 -0.00012 -0.00001 -0.00003 -0.00004 2.07595 R26 2.07675 0.00000 -0.00002 -0.00004 -0.00007 2.07668 R27 2.06308 -0.00087 0.00177 -0.00118 0.00059 2.06367 R28 2.91201 -0.00055 -0.00038 -0.00088 -0.00126 2.91075 R29 2.91634 0.00018 -0.00056 0.00059 0.00003 2.91637 R30 2.07650 -0.00010 0.00004 -0.00006 -0.00002 2.07648 R31 2.07559 0.00008 0.00008 0.00001 0.00009 2.07568 R32 2.06916 -0.00005 -0.00045 0.00037 -0.00007 2.06908 R33 2.07443 -0.00001 -0.00008 0.00004 -0.00004 2.07439 R34 2.07646 0.00002 0.00003 0.00001 0.00004 2.07650 R35 2.07497 0.00007 -0.00031 0.00036 0.00005 2.07501 R36 2.67999 0.00040 0.00098 -0.00061 0.00037 2.68036 R37 2.67921 0.00096 -0.00178 0.00172 -0.00005 2.67917 R38 2.65025 0.00020 -0.00025 0.00043 0.00018 2.65043 R39 2.88894 -0.00092 -0.00143 -0.00069 -0.00212 2.88682 R40 2.05691 0.00008 -0.00002 0.00018 0.00016 2.05708 R41 2.63304 -0.00054 0.00011 -0.00062 -0.00052 2.63252 R42 2.05760 0.00005 0.00008 -0.00004 0.00004 2.05764 R43 2.63189 -0.00012 -0.00079 0.00021 -0.00059 2.63130 R44 2.05638 -0.00002 0.00001 0.00020 0.00021 2.05659 R45 2.64887 0.00017 0.00019 0.00019 0.00038 2.64925 R46 2.88772 0.00068 -0.00005 0.00039 0.00034 2.88805 R47 2.06438 -0.00072 -0.00185 0.00021 -0.00164 2.06274 R48 2.91636 -0.00057 -0.00084 -0.00046 -0.00130 2.91506 R49 2.91186 -0.00045 -0.00030 -0.00004 -0.00035 2.91151 R50 2.07607 0.00016 0.00001 0.00021 0.00022 2.07628 R51 2.07556 0.00007 -0.00016 0.00022 0.00006 2.07561 R52 2.06720 0.00042 0.00058 0.00025 0.00083 2.06803 R53 2.07156 0.00015 0.00042 -0.00016 0.00027 2.07183 R54 2.07653 -0.00010 -0.00001 -0.00008 -0.00009 2.07644 R55 2.07589 0.00000 -0.00014 0.00014 -0.00001 2.07588 R56 2.07635 -0.00059 -0.00065 -0.00006 -0.00072 2.07564 R57 2.91028 0.00016 0.00080 -0.00036 0.00044 2.91072 R58 2.91032 0.00021 0.00099 -0.00017 0.00083 2.91114 R59 2.07343 -0.00038 0.00068 -0.00046 0.00022 2.07365 R60 2.07645 0.00009 -0.00003 0.00001 -0.00002 2.07642 R61 2.07231 0.00052 0.00004 0.00024 0.00028 2.07259 R62 2.07345 0.00011 0.00045 -0.00009 0.00036 2.07381 R63 2.07511 0.00003 0.00015 -0.00005 0.00009 2.07521 R64 2.07470 0.00023 0.00031 -0.00020 0.00011 2.07481 R65 2.68131 0.00017 -0.00089 0.00047 -0.00043 2.68089 R66 2.68298 0.00100 0.00060 0.00033 0.00094 2.68391 R67 2.65157 0.00004 -0.00029 0.00040 0.00011 2.65168 R68 2.88446 -0.00056 -0.00045 -0.00011 -0.00057 2.88389 R69 2.05699 -0.00011 -0.00007 -0.00002 -0.00009 2.05690 R70 2.63100 -0.00022 -0.00030 -0.00006 -0.00036 2.63064 R71 2.05790 -0.00001 -0.00006 0.00006 0.00000 2.05790 R72 2.62993 -0.00022 0.00029 -0.00028 0.00001 2.62993 R73 2.05696 0.00013 0.00012 0.00002 0.00014 2.05710 R74 2.65016 -0.00024 -0.00012 0.00001 -0.00011 2.65006 R75 2.88960 0.00021 -0.00022 0.00079 0.00056 2.89016 R76 2.07065 -0.00010 0.00012 -0.00037 -0.00025 2.07040 R77 2.91680 -0.00090 0.00024 -0.00175 -0.00151 2.91529 R78 2.90966 0.00060 -0.00040 0.00105 0.00065 2.91031 R79 2.07496 0.00008 0.00040 -0.00022 0.00019 2.07515 R80 2.07324 -0.00014 -0.00058 0.00036 -0.00022 2.07302 R81 2.07211 0.00011 -0.00022 0.00018 -0.00004 2.07206 R82 2.07253 -0.00030 0.00002 -0.00012 -0.00011 2.07242 R83 2.07249 0.00018 0.00024 0.00010 0.00034 2.07282 R84 2.07683 0.00016 -0.00021 0.00014 -0.00007 2.07676 R85 2.06900 -0.00057 -0.00081 0.00039 -0.00042 2.06857 R86 2.90994 -0.00022 -0.00016 -0.00001 -0.00017 2.90977 R87 2.91815 -0.00028 -0.00003 -0.00017 -0.00020 2.91795 R88 2.67517 0.00022 -0.00027 -0.00039 -0.00066 2.67451 R89 2.68151 0.00106 -0.00024 0.00040 0.00015 2.68167 R90 2.65507 -0.00019 -0.00006 -0.00052 -0.00058 2.65449 R91 2.88544 -0.00032 -0.00048 -0.00093 -0.00141 2.88403 R92 2.05731 -0.00004 0.00009 -0.00006 0.00003 2.05734 R93 2.62738 -0.00009 -0.00011 0.00010 -0.00002 2.62737 R94 2.05780 0.00005 0.00006 -0.00001 0.00004 2.05785 R95 2.63485 -0.00004 0.00025 -0.00018 0.00007 2.63491 R96 2.05444 0.00008 -0.00002 0.00002 0.00000 2.05445 R97 2.64636 0.00006 0.00009 0.00039 0.00048 2.64684 R98 2.88603 -0.00017 0.00000 -0.00025 -0.00025 2.88577 R99 2.06246 -0.00040 -0.00052 -0.00035 -0.00087 2.06159 R100 2.91057 0.00009 -0.00023 0.00008 -0.00015 2.91041 R101 2.91576 -0.00016 -0.00018 -0.00036 -0.00054 2.91523 R102 2.07678 -0.00009 -0.00012 -0.00003 -0.00015 2.07663 R103 2.07554 0.00003 -0.00005 0.00011 0.00006 2.07560 R104 2.06772 0.00036 0.00058 -0.00011 0.00047 2.06819 R105 2.07596 -0.00016 0.00044 -0.00032 0.00012 2.07609 R106 2.07620 0.00003 0.00014 -0.00009 0.00005 2.07625 R107 2.07615 -0.00015 -0.00014 -0.00011 -0.00025 2.07590 R108 2.07895 -0.00032 0.00022 -0.00064 -0.00042 2.07852 R109 2.91834 0.00013 0.00049 -0.00025 0.00024 2.91858 R110 2.90782 -0.00033 -0.00021 -0.00056 -0.00077 2.90705 R111 2.07665 0.00001 0.00009 -0.00002 0.00007 2.07672 R112 2.07649 0.00007 0.00000 0.00011 0.00011 2.07659 R113 2.07548 0.00003 0.00005 -0.00008 -0.00003 2.07545 R114 2.07428 0.00010 0.00004 0.00021 0.00025 2.07453 R115 2.07448 0.00006 -0.00013 0.00015 0.00002 2.07450 R116 2.07588 0.00003 0.00000 0.00014 0.00014 2.07602 R117 2.07555 0.00001 0.00002 0.00005 0.00006 2.07561 R118 2.06777 0.00012 0.00026 0.00006 0.00031 2.06808 R119 2.07649 0.00002 -0.00005 -0.00003 -0.00007 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D245 3.13293 -0.00011 -0.00083 -0.00047 -0.00130 3.13163 D246 -0.01362 -0.00008 -0.00075 -0.00161 -0.00236 -0.01597 D247 -0.03474 0.00004 -0.00415 -0.00268 -0.00683 -0.04157 D248 3.10190 0.00007 -0.00406 -0.00383 -0.00789 3.09401 D249 -0.02650 0.00000 -0.00775 0.00392 -0.00383 -0.03032 D250 -2.08535 0.00026 -0.00785 0.00487 -0.00297 -2.08832 D251 2.02978 0.00001 -0.01113 0.00393 -0.00720 2.02258 D252 -3.14016 -0.00017 -0.00424 0.00626 0.00202 -3.13815 D253 1.08417 0.00009 -0.00435 0.00722 0.00287 1.08704 D254 -1.08389 -0.00017 -0.00763 0.00627 -0.00136 -1.08525 D255 3.13641 0.00003 -0.00028 0.00093 0.00064 3.13706 D256 -0.00983 0.00002 -0.00158 -0.00097 -0.00256 -0.01238 D257 -0.01018 0.00006 -0.00020 -0.00023 -0.00043 -0.01060 D258 3.12677 0.00006 -0.00149 -0.00213 -0.00362 3.12314 D259 -3.12912 -0.00002 0.00217 0.00043 0.00259 -3.12653 D260 0.01689 0.00005 0.00150 0.00133 0.00283 0.01972 D261 0.00783 -0.00002 0.00087 -0.00147 -0.00060 0.00723 D262 -3.12935 0.00005 0.00020 -0.00056 -0.00036 -3.12971 D263 -0.00023 -0.00007 0.00091 0.00089 0.00181 0.00157 D264 -3.09325 0.00009 0.00192 0.00178 0.00370 -3.08956 D265 -3.13739 0.00000 0.00025 0.00180 0.00205 -3.13535 D266 0.05277 0.00016 0.00125 0.00269 0.00394 0.05671 D267 0.58224 0.00045 0.00445 0.01541 0.01986 0.60210 D268 -1.44846 0.00080 0.00483 0.01596 0.02079 -1.42767 D269 2.65479 0.00023 0.00492 0.01475 0.01967 2.67445 D270 -2.60901 0.00022 0.00339 0.01442 0.01781 -2.59120 D271 1.64348 0.00056 0.00377 0.01497 0.01874 1.66222 D272 -0.53647 -0.00001 0.00386 0.01376 0.01762 -0.51884 D273 -1.10274 -0.00005 0.00956 0.00593 0.01549 -1.08725 D274 3.09762 -0.00011 0.00894 0.00580 0.01474 3.11237 D275 1.00783 -0.00006 0.00879 0.00628 0.01507 1.02290 D276 3.09662 0.00017 0.01032 0.00767 0.01799 3.11460 D277 1.01379 0.00012 0.00970 0.00754 0.01724 1.03104 D278 -1.07600 0.00016 0.00955 0.00802 0.01757 -1.05842 D279 1.06715 0.00019 0.01080 0.00752 0.01832 1.08547 D280 -1.01567 0.00013 0.01019 0.00739 0.01757 -0.99810 D281 -3.10546 0.00018 0.01004 0.00786 0.01790 -3.08756 D282 -0.95775 -0.00005 -0.00184 -0.00621 -0.00805 -0.96580 D283 -3.05686 0.00011 -0.00126 -0.00515 -0.00641 -3.06327 D284 1.13894 0.00001 -0.00210 -0.00548 -0.00758 1.13136 D285 1.11870 -0.00011 -0.00488 -0.00732 -0.01220 1.10649 D286 -0.98042 0.00005 -0.00430 -0.00626 -0.01056 -0.99098 D287 -3.06780 -0.00006 -0.00514 -0.00659 -0.01173 -3.07953 D288 -3.14066 -0.00022 -0.00418 -0.00745 -0.01163 3.13089 D289 1.04341 -0.00006 -0.00360 -0.00639 -0.00999 1.03342 D290 -1.04397 -0.00017 -0.00444 -0.00673 -0.01116 -1.05514 D291 -1.12713 0.00034 0.00161 0.00568 0.00730 -1.11984 D292 3.06577 0.00014 0.00090 0.00466 0.00556 3.07132 D293 0.95891 0.00028 0.00196 0.00473 0.00670 0.96561 D294 3.12317 0.00008 0.00187 0.00392 0.00579 3.12895 D295 1.03288 -0.00011 0.00115 0.00290 0.00405 1.03693 D296 -1.07397 0.00003 0.00222 0.00297 0.00519 -1.06878 D297 1.09693 0.00001 0.00121 0.00503 0.00624 1.10317 D298 -0.99335 -0.00018 0.00049 0.00400 0.00449 -0.98886 D299 -3.10021 -0.00005 0.00156 0.00408 0.00564 -3.09457 D300 -0.90925 -0.00010 -0.00450 0.00622 0.00171 -0.90753 D301 -3.00509 -0.00012 -0.00460 0.00609 0.00149 -3.00360 D302 1.20699 -0.00025 -0.00510 0.00526 0.00016 1.20715 D303 1.16956 0.00012 -0.00431 0.00782 0.00351 1.17307 D304 -0.92628 0.00011 -0.00440 0.00769 0.00328 -0.92300 D305 -2.99739 -0.00002 -0.00491 0.00686 0.00195 -2.99543 D306 -3.08257 0.00011 -0.00408 0.00693 0.00284 -3.07972 D307 1.10477 0.00009 -0.00418 0.00680 0.00262 1.10740 D308 -0.96633 -0.00004 -0.00469 0.00597 0.00129 -0.96504 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.446790 0.001800 NO RMS Displacement 0.099410 0.001200 NO Predicted change in Energy=-3.812278D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 03:10:37 2017, MaxMem= 2147483648 cpu: 36.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.13D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.948409 -0.311455 0.843455 2 33 0 -1.940167 0.060610 0.806821 3 32 0 -0.022823 -0.412591 -0.705385 4 6 0 3.415406 -1.582223 0.326272 5 6 0 3.169128 -2.826608 -0.307208 6 6 0 4.260284 -3.581736 -0.762282 7 1 0 4.069774 -4.517437 -1.284929 8 6 0 5.571795 -3.169238 -0.542486 9 1 0 6.405886 -3.767862 -0.905421 10 6 0 5.804619 -2.002972 0.180623 11 1 0 6.826399 -1.702691 0.406061 12 6 0 4.748370 -1.200647 0.635611 13 6 0 1.776713 -3.408174 -0.531216 14 1 0 1.044771 -2.787302 -0.003238 15 6 0 1.640809 -4.825354 0.061937 16 1 0 2.299297 -5.539063 -0.450747 17 1 0 0.606186 -5.175723 -0.050687 18 1 0 1.897792 -4.828995 1.128922 19 6 0 1.393705 -3.398780 -2.023331 20 1 0 1.454687 -2.385294 -2.440567 21 1 0 0.365766 -3.762603 -2.156660 22 1 0 2.072176 -4.045825 -2.596624 23 6 0 5.117282 0.005925 1.498911 24 1 0 4.201302 0.503448 1.824516 25 6 0 5.954598 1.045378 0.730167 26 1 0 6.906020 0.606096 0.399646 27 1 0 6.182881 1.899653 1.381773 28 1 0 5.414178 1.415395 -0.147252 29 6 0 5.845489 -0.444581 2.782832 30 1 0 5.238874 -1.165571 3.346021 31 1 0 6.044454 0.425077 3.424356 32 1 0 6.806608 -0.919437 2.545183 33 6 0 2.659274 1.375687 0.011329 34 6 0 3.008782 1.468205 -1.360205 35 6 0 3.397324 2.715752 -1.869914 36 1 0 3.670575 2.791769 -2.920873 37 6 0 3.436089 3.853105 -1.066438 38 1 0 3.730799 4.812961 -1.487658 39 6 0 3.104844 3.749963 0.282073 40 1 0 3.144045 4.634616 0.914725 41 6 0 2.728003 2.521721 0.843140 42 6 0 3.011169 0.290270 -2.332902 43 1 0 2.622893 -0.591483 -1.819832 44 6 0 4.445323 -0.058933 -2.781040 45 1 0 4.902288 0.785554 -3.315095 46 1 0 4.424808 -0.923444 -3.458248 47 1 0 5.071902 -0.311131 -1.919989 48 6 0 2.106196 0.539404 -3.554674 49 1 0 1.078375 0.759965 -3.243299 50 1 0 2.093328 -0.354168 -4.193996 51 1 0 2.469621 1.381354 -4.159461 52 6 0 2.408573 2.478287 2.337045 53 1 0 2.396381 1.424964 2.648170 54 6 0 1.003305 3.041078 2.621598 55 1 0 0.929949 4.084049 2.288489 56 1 0 0.787097 3.002479 3.698222 57 1 0 0.238113 2.458827 2.093994 58 6 0 3.478363 3.179715 3.195370 59 1 0 4.479182 2.794235 2.962812 60 1 0 3.272629 3.005017 4.259838 61 1 0 3.482922 4.265259 3.030900 62 6 0 -3.047766 1.642704 0.235389 63 6 0 -2.517901 2.759576 -0.460635 64 6 0 -3.403621 3.735142 -0.943087 65 1 0 -3.003409 4.575587 -1.507210 66 6 0 -4.772650 3.659356 -0.702492 67 1 0 -5.443428 4.422111 -1.095142 68 6 0 -5.268693 2.619790 0.078581 69 1 0 -6.329026 2.584939 0.322441 70 6 0 -4.427344 1.611948 0.571503 71 6 0 -1.029508 2.987738 -0.708784 72 1 0 -0.457815 2.254819 -0.128819 73 6 0 -0.570278 4.381704 -0.233493 74 1 0 -1.015260 5.174028 -0.850002 75 1 0 0.521048 4.452032 -0.319830 76 1 0 -0.854701 4.560421 0.810276 77 6 0 -0.659321 2.796968 -2.191478 78 1 0 -0.958715 1.805927 -2.553288 79 1 0 0.425228 2.894726 -2.323260 80 1 0 -1.162998 3.555726 -2.806566 81 6 0 -5.056694 0.584804 1.513828 82 1 0 -4.284530 -0.119042 1.840333 83 6 0 -3.075914 -1.399260 0.006327 84 6 0 -3.509790 -1.367937 -1.340452 85 6 0 -4.338543 -2.403306 -1.803433 86 1 0 -4.681458 -2.376751 -2.836373 87 6 0 -4.719511 -3.454728 -0.977342 88 1 0 -5.366224 -4.244810 -1.355995 89 6 0 -4.259398 -3.495311 0.338265 90 1 0 -4.547774 -4.326269 0.977230 91 6 0 -3.438389 -2.481963 0.849027 92 6 0 -3.108299 -0.303785 -2.358074 93 1 0 -2.467339 0.430714 -1.868336 94 6 0 -4.324166 0.466257 -2.906419 95 1 0 -5.006587 -0.208942 -3.441204 96 1 0 -3.987965 1.239451 -3.610365 97 1 0 -4.874486 0.953289 -2.095402 98 6 0 -2.289721 -0.925614 -3.508333 99 1 0 -1.414964 -1.467042 -3.122825 100 1 0 -1.940403 -0.137475 -4.189485 101 1 0 -2.899176 -1.633201 -4.086800 102 6 0 -2.899451 -2.597242 2.273192 103 1 0 -2.800732 -1.578518 2.676000 104 6 0 -1.484758 -3.216096 2.241960 105 1 0 -1.535071 -4.244086 1.856733 106 1 0 -1.050869 -3.241430 3.251242 107 1 0 -0.815200 -2.640972 1.588399 108 6 0 -3.806230 -3.373479 3.243608 109 1 0 -4.832943 -2.985084 3.230757 110 1 0 -3.411306 -3.283812 4.263958 111 1 0 -3.839181 -4.443394 2.996457 112 6 0 -6.170914 -0.235774 0.838475 113 1 0 -6.594011 -0.954345 1.553357 114 1 0 -5.785248 -0.790421 -0.022512 115 1 0 -6.982067 0.422405 0.497622 116 6 0 -5.579423 1.278258 2.790603 117 1 0 -4.778934 1.842130 3.286897 118 1 0 -5.969590 0.527658 3.492055 119 1 0 -6.391424 1.977774 2.552116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759250 0.0415302 0.0354745 Leave Link 202 at Sun Oct 8 03:10:38 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10951.1483327923 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3351172141 Hartrees. Nuclear repulsion after empirical dispersion term = 10950.8132155782 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 03:10:38 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.87D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8724674345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 03:18:29 2017, MaxMem= 2147483648 cpu: 3694.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 03:18:29 2017, MaxMem= 2147483648 cpu: 3.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000336 0.000905 -0.006931 Ang= -0.80 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25754408296 Leave Link 401 at Sun Oct 8 03:19:13 2017, MaxMem= 2147483648 cpu: 350.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20198520161 DIIS: error= 1.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20198520161 IErMin= 1 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-02 BMatP= 6.23D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.18D-04 MaxDP=8.38D-03 OVMax= 2.26D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -8421.22533367074 Delta-E= -0.023348469123 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22533367074 IErMin= 2 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.23D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.171D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.171D-01 0.983D+00 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.63D-02 DE=-2.33D-02 OVMax= 2.12D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.72D-05 CP: 1.00D+00 9.23D-01 E= -8421.22324959109 Delta-E= 0.002084079650 Rises=F Damp=F DIIS: error= 6.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22533367074 IErMin= 2 ErrMin= 2.39D-04 ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 Coeff-Com: -0.138D-02 0.736D+00 0.265D+00 Coeff-En: 0.000D+00 0.816D+00 0.184D+00 Coeff: -0.389D-03 0.793D+00 0.207D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=1.05D-02 DE= 2.08D-03 OVMax= 1.30D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.93D-06 CP: 1.00D+00 9.58D-01 4.69D-01 E= -8421.22556750525 Delta-E= -0.002317914164 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22556750525 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.156D-02 0.420D+00 0.505D-01 0.531D+00 Coeff-En: 0.000D+00 0.292D+00 0.000D+00 0.708D+00 Coeff: -0.155D-02 0.420D+00 0.505D-01 0.532D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=2.41D-03 DE=-2.32D-03 OVMax= 3.67D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 9.74D-01 3.06D-01 8.12D-01 E= -8421.22566864223 Delta-E= -0.000101136975 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22566864223 IErMin= 5 ErrMin= 4.55D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 3.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-03 0.203D+00 0.555D-02 0.360D+00 0.432D+00 Coeff: -0.847D-03 0.203D+00 0.555D-02 0.360D+00 0.432D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=4.81D-04 DE=-1.01D-04 OVMax= 2.04D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22731108643 Delta-E= -0.001642444204 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22731108643 IErMin= 1 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=4.81D-04 DE=-1.64D-03 OVMax= 6.23D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -8421.22730621334 Delta-E= 0.000004873094 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22731108643 IErMin= 1 ErrMin= 4.62D-05 ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D+00 0.491D+00 Coeff: 0.509D+00 0.491D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.84D-03 DE= 4.87D-06 OVMax= 1.12D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.94D-06 CP: 1.00D+00 9.65D-01 E= -8421.22728816046 Delta-E= 0.000018052873 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22731108643 IErMin= 1 ErrMin= 4.62D-05 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.77D-05 IDIUse=3 WtCom= 4.74D-01 WtEn= 5.26D-01 Coeff-Com: 0.641D-01 0.558D+00 0.378D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: 0.303D-01 0.590D+00 0.380D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=1.26D-03 DE= 1.81D-05 OVMax= 7.35D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.01D+00 4.12D-01 E= -8421.22732045715 Delta-E= -0.000032296688 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22732045715 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-06 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03 0.404D+00 0.270D+00 0.325D+00 Coeff: 0.465D-03 0.404D+00 0.270D+00 0.325D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=2.77D-04 DE=-3.23D-05 OVMax= 5.92D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.01D+00 4.32D-01 5.66D-01 E= -8421.22732219160 Delta-E= -0.000001734450 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22732219160 IErMin= 5 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 7.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.232D+00 0.155D+00 0.232D+00 0.388D+00 Coeff: -0.584D-02 0.232D+00 0.155D+00 0.232D+00 0.388D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.07D-05 DE=-1.73D-06 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.01D+00 4.20D-01 5.81D-01 7.88D-01 E= -8421.22732230661 Delta-E= -0.000000115011 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22732230661 IErMin= 6 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 4.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.886D-01 0.598D-01 0.106D+00 0.281D+00 0.468D+00 Coeff: -0.343D-02 0.886D-01 0.598D-01 0.106D+00 0.281D+00 0.468D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=4.49D-05 DE=-1.15D-07 OVMax= 4.92D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.01D+00 4.23D-01 5.89D-01 7.91D-01 CP: 7.45D-01 E= -8421.22732231944 Delta-E= -0.000000012828 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22732231944 IErMin= 7 ErrMin= 9.50D-07 ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 5.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-03 0.585D-02 0.530D-02 0.170D-01 0.110D+00 0.357D+00 Coeff-Com: 0.506D+00 Coeff: -0.975D-03 0.585D-02 0.530D-02 0.170D-01 0.110D+00 0.357D+00 Coeff: 0.506D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.36D-05 DE=-1.28D-08 OVMax= 2.52D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.01D+00 4.23D-01 5.89D-01 8.13D-01 CP: 8.64D-01 8.35D-01 E= -8421.22732232242 Delta-E= -0.000000002983 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22732232242 IErMin= 8 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03-0.712D-02-0.342D-02-0.310D-02 0.296D-01 0.144D+00 Coeff-Com: 0.291D+00 0.550D+00 Coeff: -0.180D-03-0.712D-02-0.342D-02-0.310D-02 0.296D-01 0.144D+00 Coeff: 0.291D+00 0.550D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.48D-06 DE=-2.98D-09 OVMax= 7.73D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.01D+00 4.23D-01 5.94D-01 8.24D-01 CP: 8.74D-01 8.79D-01 9.68D-01 E= -8421.22732232276 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22732232276 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-04-0.696D-02-0.372D-02-0.679D-02-0.419D-02 0.222D-01 Coeff-Com: 0.101D+00 0.406D+00 0.492D+00 Coeff: 0.844D-04-0.696D-02-0.372D-02-0.679D-02-0.419D-02 0.222D-01 Coeff: 0.101D+00 0.406D+00 0.492D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=1.80D-06 DE=-3.42D-10 OVMax= 4.20D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.01D+00 4.23D-01 5.96D-01 8.29D-01 CP: 8.78D-01 8.99D-01 1.01D+00 9.08D-01 E= -8421.22732232339 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22732232339 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-11 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.326D-02-0.171D-02-0.426D-02-0.101D-01-0.188D-01 Coeff-Com: 0.240D-02 0.151D+00 0.350D+00 0.535D+00 Coeff: 0.106D-03-0.326D-02-0.171D-02-0.426D-02-0.101D-01-0.188D-01 Coeff: 0.240D-02 0.151D+00 0.350D+00 0.535D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=6.17D-07 DE=-6.26D-10 OVMax= 1.76D-06 SCF Done: E(UB97D) = -8421.22732232 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403782513591D+03 PE=-4.190879364586D+04 EE= 1.413297059437D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sun Oct 8 03:36:39 2017, MaxMem= 2147483648 cpu: 7855.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 03:36:42 2017, MaxMem= 2147483648 cpu: 23.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 03:36:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 03:38:38 2017, MaxMem= 2147483648 cpu: 931.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.72021881D-01 3.26704107D-02-9.23346640D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000204231 0.000606444 -0.000491434 2 33 -0.000588844 -0.000534887 -0.000237047 3 32 -0.000133878 -0.000229232 0.000620096 4 6 0.000119801 0.000232812 0.000189604 5 6 0.000292223 -0.000054681 -0.000426127 6 6 -0.000075390 0.000157025 0.000348190 7 1 -0.000067300 0.000012742 0.000022840 8 6 0.000094116 -0.000036160 -0.000056948 9 1 0.000047880 0.000012139 -0.000044706 10 6 -0.000079160 -0.000198574 -0.000030113 11 1 0.000033677 -0.000057585 0.000021048 12 6 0.000047743 0.000020342 0.000183510 13 6 0.000188520 -0.000041331 0.000234862 14 1 0.000230307 0.000101753 0.000394231 15 6 -0.000162451 -0.000196865 -0.000220551 16 1 0.000092591 0.000117433 -0.000005556 17 1 0.000066669 -0.000042480 0.000024675 18 1 0.000012255 -0.000062790 0.000004559 19 6 -0.000223528 -0.000042649 -0.000091003 20 1 0.000052261 0.000161505 -0.000049954 21 1 0.000007220 -0.000033533 -0.000033704 22 1 -0.000013116 -0.000038343 -0.000058254 23 6 -0.000609101 -0.000218182 -0.000570563 24 1 0.000145037 -0.000026464 0.000274699 25 6 0.000052842 0.000112004 0.000059151 26 1 0.000046209 -0.000022944 -0.000046217 27 1 -0.000068005 -0.000027604 -0.000017007 28 1 -0.000147236 0.000083960 0.000136392 29 6 0.000028819 0.000067655 0.000115416 30 1 0.000012093 -0.000015553 -0.000012955 31 1 0.000001293 0.000049466 0.000015178 32 1 -0.000031963 -0.000020468 0.000031498 33 6 0.000185873 -0.000369617 0.000165898 34 6 0.000242662 0.000728922 -0.000408642 35 6 0.000034091 -0.000471605 -0.000139162 36 1 -0.000128203 0.000098596 -0.000013919 37 6 -0.000135989 0.000239500 0.000121167 38 1 0.000039220 -0.000041237 -0.000039766 39 6 0.000085318 -0.000067602 0.000099226 40 1 -0.000103007 0.000057858 0.000010503 41 6 -0.000035982 0.000307684 0.000046279 42 6 -0.000416725 0.000033195 0.000031857 43 1 0.000343145 -0.000363083 -0.000039728 44 6 0.000221501 -0.000031881 0.000023890 45 1 0.000056360 -0.000077486 0.000006965 46 1 0.000055736 0.000008396 -0.000043152 47 1 -0.000130601 -0.000034504 0.000189889 48 6 0.000086625 0.000127271 -0.000177973 49 1 0.000146925 -0.000007814 0.000082759 50 1 0.000026291 -0.000013505 -0.000042332 51 1 -0.000119613 -0.000032847 0.000149317 52 6 -0.000154369 -0.000152582 -0.000109646 53 1 -0.000201811 -0.000253135 0.000092185 54 6 -0.000420674 0.000057130 0.000273916 55 1 -0.000034159 0.000071487 0.000096391 56 1 0.000057630 0.000071457 0.000028427 57 1 0.000324065 -0.000066389 -0.000415511 58 6 -0.000035272 0.000004481 -0.000051665 59 1 0.000015283 -0.000083553 0.000159018 60 1 -0.000013166 -0.000017911 0.000050560 61 1 0.000085226 -0.000092125 -0.000161916 62 6 -0.000330553 -0.000806956 0.000172067 63 6 0.000274563 -0.000000382 0.000243301 64 6 0.000022805 0.000022973 -0.000051532 65 1 -0.000031721 0.000066436 0.000008815 66 6 -0.000005603 -0.000054340 -0.000119523 67 1 -0.000015081 -0.000029254 0.000049053 68 6 -0.000004752 0.000222088 0.000091735 69 1 0.000064857 -0.000001385 0.000037433 70 6 -0.000057618 0.000156855 0.000059305 71 6 -0.000218071 -0.000002078 -0.000059364 72 1 -0.000107514 0.000207871 -0.000083619 73 6 0.000161627 0.000068531 -0.000179160 74 1 -0.000018842 -0.000089746 0.000047340 75 1 0.000120313 0.000059876 0.000110446 76 1 -0.000058728 0.000315212 -0.000044594 77 6 0.000057604 0.000385828 -0.000004170 78 1 0.000038947 0.000047985 0.000076260 79 1 0.000007448 -0.000188926 0.000007899 80 1 0.000041111 0.000067039 -0.000206836 81 6 0.000076255 0.000406510 0.000118363 82 1 0.000435205 -0.000198658 0.000030039 83 6 0.000053918 -0.000260909 -0.000266443 84 6 -0.000125997 -0.000135218 -0.000438994 85 6 0.000050954 -0.000017086 -0.000120088 86 1 0.000054790 0.000013635 0.000039855 87 6 -0.000063615 -0.000093159 0.000075485 88 1 0.000034928 0.000031903 -0.000008873 89 6 -0.000023412 0.000092985 0.000015186 90 1 0.000058439 -0.000040638 -0.000019208 91 6 -0.000144172 0.000366880 0.000224967 92 6 0.000071373 0.000118850 -0.000035060 93 1 0.000161598 0.000100638 -0.000183240 94 6 -0.000227592 -0.000058636 -0.000138236 95 1 0.000034376 -0.000045085 0.000059692 96 1 0.000044649 -0.000012851 -0.000004451 97 1 0.000100193 -0.000134993 0.000185683 98 6 0.000088613 0.000166895 -0.000108473 99 1 -0.000020486 -0.000186337 0.000092838 100 1 -0.000020058 -0.000031697 -0.000019399 101 1 -0.000027102 0.000011395 0.000046038 102 6 0.000373449 0.000221844 0.000098109 103 1 0.000059015 0.000117554 0.000216575 104 6 -0.000138209 0.000049263 -0.000028287 105 1 -0.000079207 -0.000015020 -0.000059675 106 1 -0.000124705 0.000004685 -0.000012095 107 1 0.000017836 -0.000154215 -0.000009438 108 6 -0.000204746 0.000001649 0.000041005 109 1 0.000026246 -0.000080065 -0.000137712 110 1 -0.000036175 0.000016061 0.000008899 111 1 0.000066362 -0.000015490 0.000046582 112 6 -0.000023936 -0.000223938 0.000089829 113 1 0.000000392 0.000027228 0.000005420 114 1 -0.000144535 0.000010636 -0.000117743 115 1 0.000018540 0.000090736 0.000023094 116 6 -0.000013434 -0.000076472 -0.000034871 117 1 -0.000018192 0.000014738 -0.000015587 118 1 -0.000017604 0.000000050 -0.000012489 119 1 0.000033060 0.000004646 -0.000070808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806956 RMS 0.000170685 Leave Link 716 at Sun Oct 8 03:38:38 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446667 RMS 0.000225847 Search for a local minimum. Step number 76 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22585D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 64 71 73 74 75 76 DE= -3.01D-04 DEPred=-3.81D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.4142D-01 7.6099D-01 Trust test= 7.90D-01 RLast= 2.54D-01 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 ITU= -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 ITU= -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00156 0.00177 0.00208 0.00215 0.00230 Eigenvalues --- 0.00230 0.00234 0.00234 0.00235 0.00237 Eigenvalues --- 0.00246 0.00251 0.00253 0.00273 0.00285 Eigenvalues --- 0.00319 0.00380 0.00508 0.00633 0.00707 Eigenvalues --- 0.00817 0.00865 0.00950 0.01109 0.01139 Eigenvalues --- 0.01233 0.01249 0.01318 0.01345 0.01373 Eigenvalues --- 0.01412 0.01526 0.01620 0.01855 0.01960 Eigenvalues --- 0.02042 0.02079 0.02087 0.02095 0.02110 Eigenvalues --- 0.02116 0.02123 0.02136 0.02142 0.02147 Eigenvalues --- 0.02162 0.02163 0.02167 0.02182 0.02191 Eigenvalues --- 0.02195 0.02200 0.02254 0.02278 0.02392 Eigenvalues --- 0.02532 0.02664 0.03018 0.03238 0.03325 Eigenvalues --- 0.03687 0.03698 0.03761 0.03785 0.03878 Eigenvalues --- 0.03964 0.04101 0.04146 0.04629 0.04742 Eigenvalues --- 0.04855 0.04862 0.04894 0.04949 0.04975 Eigenvalues --- 0.04988 0.05061 0.05209 0.05232 0.05285 Eigenvalues --- 0.05348 0.05368 0.05382 0.05395 0.05421 Eigenvalues --- 0.05434 0.05437 0.05443 0.05449 0.05452 Eigenvalues --- 0.05459 0.05465 0.05469 0.05486 0.05487 Eigenvalues --- 0.05515 0.05517 0.05530 0.05543 0.05548 Eigenvalues --- 0.05551 0.05556 0.05572 0.05576 0.05583 Eigenvalues --- 0.05584 0.05593 0.05607 0.05614 0.05629 Eigenvalues --- 0.05653 0.05657 0.05724 0.05754 0.05806 Eigenvalues --- 0.05831 0.05910 0.06149 0.06977 0.07415 Eigenvalues --- 0.07971 0.08333 0.08453 0.10498 0.11130 Eigenvalues --- 0.12269 0.13244 0.13854 0.14319 0.14743 Eigenvalues --- 0.14893 0.15192 0.15506 0.15555 0.15671 Eigenvalues --- 0.15728 0.15857 0.15902 0.15938 0.15965 Eigenvalues --- 0.15971 0.15978 0.15983 0.15989 0.15991 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16005 Eigenvalues --- 0.16006 0.16009 0.16013 0.16014 0.16017 Eigenvalues --- 0.16022 0.16027 0.16034 0.16042 0.16048 Eigenvalues --- 0.16053 0.16066 0.16068 0.16082 0.16089 Eigenvalues --- 0.16098 0.16135 0.16143 0.16218 0.16228 Eigenvalues --- 0.16256 0.16273 0.16360 0.16417 0.16533 Eigenvalues --- 0.16698 0.16936 0.17187 0.17280 0.17668 Eigenvalues --- 0.17867 0.18179 0.18308 0.18402 0.18502 Eigenvalues --- 0.18901 0.19224 0.19346 0.19836 0.20237 Eigenvalues --- 0.20978 0.21781 0.22001 0.22130 0.22209 Eigenvalues --- 0.22252 0.23191 0.23508 0.23594 0.23805 Eigenvalues --- 0.24104 0.24598 0.24729 0.24871 0.24902 Eigenvalues --- 0.25112 0.26007 0.26571 0.26916 0.27200 Eigenvalues --- 0.28059 0.28144 0.28210 0.28284 0.28297 Eigenvalues --- 0.28351 0.28378 0.28400 0.28423 0.28467 Eigenvalues --- 0.28513 0.28578 0.28651 0.28729 0.28818 Eigenvalues --- 0.28914 0.29212 0.29673 0.29750 0.30201 Eigenvalues --- 0.30525 0.30817 0.31196 0.31536 0.31743 Eigenvalues --- 0.33096 0.33366 0.33532 0.33634 0.33768 Eigenvalues --- 0.33784 0.33788 0.33792 0.33793 0.33800 Eigenvalues --- 0.33806 0.33811 0.33815 0.33823 0.33828 Eigenvalues --- 0.33841 0.33848 0.33854 0.33870 0.33876 Eigenvalues --- 0.33883 0.33885 0.33891 0.33897 0.33899 Eigenvalues --- 0.33903 0.33913 0.33915 0.33922 0.33927 Eigenvalues --- 0.33937 0.33940 0.33957 0.33966 0.33993 Eigenvalues --- 0.34015 0.34028 0.34042 0.34056 0.34091 Eigenvalues --- 0.34130 0.34153 0.34188 0.34220 0.34242 Eigenvalues --- 0.34274 0.34284 0.34415 0.34445 0.34469 Eigenvalues --- 0.34511 0.34600 0.34690 0.34863 0.34916 Eigenvalues --- 0.34916 0.34919 0.34921 0.34948 0.34984 Eigenvalues --- 0.34993 0.35015 0.35056 0.35114 0.35150 Eigenvalues --- 0.35238 0.35511 0.35803 0.36419 0.36671 Eigenvalues --- 0.37289 0.38722 0.39358 0.39731 0.40251 Eigenvalues --- 0.42240 0.42733 0.42805 0.43267 0.44020 Eigenvalues --- 0.44551 0.45195 0.45318 0.45442 0.45526 Eigenvalues --- 0.45553 0.45631 0.45743 0.46414 0.46613 Eigenvalues --- 0.46669 0.47113 0.47628 0.50329 0.59688 Eigenvalues --- 0.68214 0.76072 0.85468 1.00316 1.12954 Eigenvalues --- 1.97517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 RFO step: Lambda=-8.29905307D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 2.74D-04 SmlDif= 1.00D-05 RMS Error= 0.8887558116D-03 NUsed= 4 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.40968 0.05483 -0.27545 -0.18906 Iteration 1 RMS(Cart)= 0.14283672 RMS(Int)= 0.00168894 Iteration 2 RMS(Cart)= 0.00583604 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74125 -0.00031 0.00379 -0.00838 -0.00459 4.73666 R2 3.79567 -0.00025 0.00287 0.00117 0.00405 3.79972 R3 3.80028 0.00035 0.00304 0.00134 0.00438 3.80466 R4 4.70040 -0.00061 -0.00697 -0.01605 -0.02302 4.67739 R5 3.80597 -0.00014 0.00099 0.00014 0.00113 3.80710 R6 3.80860 0.00028 0.00062 0.00193 0.00256 3.81115 R7 2.67944 -0.00012 0.00014 0.00082 0.00095 2.68040 R8 2.68453 0.00059 -0.00030 0.00016 -0.00015 2.68438 R9 2.65096 -0.00004 0.00037 0.00007 0.00044 2.65140 R10 2.88282 0.00009 -0.00038 -0.00012 -0.00050 2.88233 R11 2.05710 0.00000 0.00013 0.00012 0.00025 2.05735 R12 2.63108 -0.00005 0.00029 0.00006 0.00036 2.63144 R13 2.05779 -0.00002 -0.00001 -0.00001 -0.00003 2.05776 R14 2.63023 0.00004 -0.00027 -0.00022 -0.00049 2.62975 R15 2.05713 0.00001 0.00041 0.00010 0.00050 2.05764 R16 2.64993 -0.00007 -0.00064 0.00018 -0.00046 2.64947 R17 2.88899 0.00008 -0.00196 -0.00085 -0.00281 2.88618 R18 2.07007 0.00035 -0.00004 0.00109 0.00106 2.07113 R19 2.91453 -0.00024 -0.00063 -0.00183 -0.00246 2.91207 R20 2.91115 0.00017 -0.00016 0.00148 0.00131 2.91247 R21 2.07511 -0.00001 0.00014 0.00012 0.00026 2.07537 R22 2.07516 0.00003 -0.00021 0.00001 -0.00020 2.07496 R23 2.07398 0.00000 0.00005 0.00007 0.00012 2.07409 R24 2.07436 -0.00012 0.00028 0.00023 0.00051 2.07488 R25 2.07595 -0.00001 -0.00002 -0.00009 -0.00011 2.07585 R26 2.07668 0.00003 -0.00001 0.00002 0.00001 2.07669 R27 2.06367 0.00023 -0.00174 -0.00136 -0.00310 2.06057 R28 2.91075 -0.00014 -0.00035 -0.00059 -0.00094 2.90981 R29 2.91637 0.00014 0.00075 0.00096 0.00171 2.91808 R30 2.07648 -0.00003 -0.00003 -0.00010 -0.00013 2.07635 R31 2.07568 0.00002 0.00003 0.00004 0.00007 2.07575 R32 2.06908 -0.00021 0.00063 -0.00030 0.00034 2.06942 R33 2.07439 -0.00001 0.00012 0.00003 0.00014 2.07453 R34 2.07650 -0.00002 0.00000 -0.00003 -0.00003 2.07647 R35 2.07501 0.00001 0.00037 0.00027 0.00064 2.07566 R36 2.68036 0.00022 -0.00099 -0.00162 -0.00261 2.67775 R37 2.67917 0.00018 0.00249 0.00079 0.00327 2.68244 R38 2.65043 0.00023 0.00026 0.00080 0.00106 2.65150 R39 2.88682 -0.00047 0.00025 -0.00082 -0.00057 2.88625 R40 2.05708 0.00002 0.00012 0.00010 0.00022 2.05730 R41 2.63252 -0.00013 -0.00042 -0.00081 -0.00123 2.63130 R42 2.05764 0.00005 -0.00008 0.00006 -0.00002 2.05761 R43 2.63130 -0.00005 0.00043 0.00047 0.00091 2.63220 R44 2.05659 -0.00005 0.00030 -0.00011 0.00019 2.05678 R45 2.64925 -0.00007 -0.00025 0.00028 0.00003 2.64928 R46 2.88805 -0.00014 -0.00005 -0.00005 -0.00010 2.88795 R47 2.06274 -0.00030 0.00111 0.00056 0.00168 2.06441 R48 2.91506 -0.00024 -0.00029 -0.00061 -0.00089 2.91417 R49 2.91151 0.00007 0.00022 0.00019 0.00041 2.91192 R50 2.07628 0.00005 0.00008 0.00023 0.00031 2.07660 R51 2.07561 0.00002 0.00022 0.00033 0.00055 2.07617 R52 2.06803 0.00023 -0.00032 0.00075 0.00042 2.06845 R53 2.07183 0.00016 -0.00058 0.00043 -0.00015 2.07168 R54 2.07644 0.00001 0.00002 -0.00019 -0.00017 2.07626 R55 2.07588 -0.00004 0.00017 0.00008 0.00026 2.07614 R56 2.07564 -0.00017 0.00020 -0.00005 0.00015 2.07578 R57 2.91072 -0.00007 -0.00041 -0.00123 -0.00164 2.90908 R58 2.91114 0.00008 -0.00057 0.00009 -0.00048 2.91066 R59 2.07365 -0.00010 -0.00039 -0.00073 -0.00113 2.07252 R60 2.07642 0.00005 -0.00005 0.00006 0.00001 2.07644 R61 2.07259 0.00034 -0.00034 0.00089 0.00056 2.07315 R62 2.07381 -0.00007 -0.00011 -0.00006 -0.00016 2.07365 R63 2.07521 0.00004 0.00000 -0.00008 -0.00008 2.07512 R64 2.07481 0.00013 -0.00022 0.00006 -0.00015 2.07466 R65 2.68089 -0.00086 0.00081 0.00034 0.00115 2.68203 R66 2.68391 0.00045 -0.00038 0.00038 0.00000 2.68391 R67 2.65168 -0.00006 0.00035 -0.00023 0.00012 2.65179 R68 2.88389 -0.00032 0.00004 -0.00067 -0.00063 2.88327 R69 2.05690 -0.00006 0.00009 0.00014 0.00023 2.05713 R70 2.63064 0.00000 0.00006 0.00005 0.00011 2.63075 R71 2.05790 -0.00001 0.00006 0.00001 0.00007 2.05797 R72 2.62993 0.00013 -0.00033 -0.00002 -0.00034 2.62959 R73 2.05710 0.00007 -0.00012 0.00006 -0.00006 2.05704 R74 2.65006 -0.00004 0.00002 0.00005 0.00007 2.65012 R75 2.89016 0.00013 0.00042 0.00128 0.00170 2.89186 R76 2.07040 0.00014 -0.00043 -0.00065 -0.00109 2.06932 R77 2.91529 -0.00037 -0.00107 -0.00278 -0.00386 2.91143 R78 2.91031 0.00010 0.00095 0.00136 0.00231 2.91262 R79 2.07515 0.00002 -0.00033 0.00014 -0.00019 2.07496 R80 2.07302 -0.00014 0.00063 0.00049 0.00112 2.07413 R81 2.07206 -0.00008 0.00015 0.00027 0.00042 2.07248 R82 2.07242 0.00002 -0.00018 -0.00031 -0.00048 2.07194 R83 2.07282 0.00006 -0.00026 0.00065 0.00038 2.07321 R84 2.07676 0.00009 0.00014 0.00026 0.00040 2.07715 R85 2.06857 -0.00045 0.00066 0.00026 0.00091 2.06949 R86 2.90977 -0.00014 -0.00020 -0.00013 -0.00032 2.90945 R87 2.91795 -0.00012 -0.00009 -0.00005 -0.00014 2.91781 R88 2.67451 0.00061 -0.00038 0.00139 0.00102 2.67553 R89 2.68167 0.00065 0.00012 0.00151 0.00162 2.68329 R90 2.65449 0.00002 -0.00027 -0.00057 -0.00083 2.65366 R91 2.88403 0.00011 -0.00066 -0.00033 -0.00099 2.88303 R92 2.05734 -0.00002 -0.00010 -0.00009 -0.00019 2.05715 R93 2.62737 0.00001 0.00002 -0.00019 -0.00017 2.62719 R94 2.05785 0.00005 -0.00002 0.00006 0.00004 2.05788 R95 2.63491 -0.00001 -0.00006 -0.00042 -0.00048 2.63443 R96 2.05445 -0.00004 -0.00003 -0.00021 -0.00023 2.05421 R97 2.64684 0.00002 0.00010 0.00053 0.00064 2.64747 R98 2.88577 0.00016 -0.00038 0.00087 0.00049 2.88626 R99 2.06159 -0.00023 -0.00014 -0.00109 -0.00123 2.06036 R100 2.91041 -0.00001 0.00005 0.00032 0.00037 2.91078 R101 2.91523 -0.00002 -0.00024 -0.00054 -0.00078 2.91445 R102 2.07663 -0.00005 0.00002 -0.00002 0.00000 2.07662 R103 2.07560 0.00001 0.00008 0.00012 0.00020 2.07580 R104 2.06819 0.00023 -0.00024 0.00002 -0.00022 2.06797 R105 2.07609 0.00000 -0.00035 -0.00042 -0.00077 2.07532 R106 2.07625 0.00004 -0.00013 -0.00005 -0.00018 2.07608 R107 2.07590 -0.00003 -0.00003 -0.00022 -0.00025 2.07564 R108 2.07852 -0.00001 -0.00051 -0.00047 -0.00098 2.07755 R109 2.91858 0.00031 -0.00064 0.00098 0.00034 2.91892 R110 2.90705 -0.00014 0.00008 -0.00028 -0.00020 2.90684 R111 2.07672 0.00002 -0.00006 -0.00011 -0.00017 2.07655 R112 2.07659 0.00004 0.00003 0.00012 0.00015 2.07674 R113 2.07545 0.00010 0.00001 -0.00012 -0.00012 2.07533 R114 2.07453 0.00003 0.00016 0.00012 0.00028 2.07481 R115 2.07450 0.00002 0.00015 0.00010 0.00025 2.07475 R116 2.07602 -0.00004 0.00002 0.00015 0.00018 2.07620 R117 2.07561 0.00002 0.00003 0.00027 0.00030 2.07591 R118 2.06808 0.00017 -0.00005 0.00019 0.00014 2.06822 R119 2.07642 -0.00003 0.00002 -0.00006 -0.00004 2.07638 R120 2.07444 -0.00001 -0.00007 -0.00005 -0.00012 2.07431 R121 2.07669 -0.00001 0.00002 -0.00009 -0.00008 2.07662 R122 2.07487 0.00004 -0.00002 -0.00011 -0.00013 2.07474 A1 1.97075 -0.00094 -0.00584 -0.01594 -0.02176 1.94899 A2 1.62693 -0.00004 -0.00003 -0.00079 -0.00073 1.62620 A3 1.73763 0.00081 0.00079 0.00916 0.00997 1.74760 A4 1.98326 0.00074 -0.00395 -0.00385 -0.00781 1.97545 A5 1.62594 -0.00041 0.00097 -0.00472 -0.00376 1.62218 A6 1.71773 -0.00105 0.00012 0.00014 0.00024 1.71797 A7 1.79533 0.00090 0.01354 0.02377 0.03731 1.83264 A8 2.14531 -0.00141 -0.00009 -0.00611 -0.00620 2.13911 A9 2.04801 0.00134 0.00102 0.00705 0.00807 2.05608 A10 2.08978 0.00007 -0.00091 -0.00095 -0.00187 2.08791 A11 2.07401 0.00001 -0.00024 0.00016 -0.00009 2.07393 A12 2.16363 -0.00027 0.00187 0.00139 0.00326 2.16689 A13 2.04554 0.00026 -0.00163 -0.00155 -0.00317 2.04237 A14 2.07410 0.00007 -0.00073 -0.00047 -0.00120 2.07290 A15 2.11999 -0.00001 0.00053 0.00051 0.00103 2.12102 A16 2.08899 -0.00006 0.00019 0.00001 0.00020 2.08918 A17 2.10138 -0.00010 0.00052 0.00000 0.00052 2.10190 A18 2.08040 0.00010 -0.00044 -0.00070 -0.00114 2.07926 A19 2.10094 -0.00001 -0.00009 0.00063 0.00054 2.10149 A20 2.08948 0.00005 0.00095 0.00118 0.00213 2.09161 A21 2.11998 0.00005 -0.00044 0.00038 -0.00005 2.11992 A22 2.07372 -0.00010 -0.00052 -0.00158 -0.00209 2.07162 A23 2.07423 -0.00022 0.00141 0.00028 0.00169 2.07592 A24 2.16685 0.00102 0.00042 0.00464 0.00506 2.17190 A25 2.04095 -0.00080 -0.00196 -0.00497 -0.00693 2.03402 A26 1.89972 0.00004 0.00134 0.00336 0.00470 1.90443 A27 1.95439 0.00010 0.00051 0.00139 0.00189 1.95628 A28 1.94640 -0.00012 -0.00236 -0.00487 -0.00723 1.93917 A29 1.85101 -0.00014 -0.00029 -0.00213 -0.00243 1.84858 A30 1.87262 0.00019 -0.00076 0.00280 0.00205 1.87467 A31 1.93500 -0.00006 0.00163 -0.00021 0.00141 1.93641 A32 1.94424 0.00020 0.00004 0.00172 0.00176 1.94599 A33 1.91426 -0.00011 0.00018 -0.00126 -0.00108 1.91318 A34 1.93511 -0.00011 -0.00017 -0.00057 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-3.06905 -0.00010 0.02483 0.00316 0.02800 -3.04105 D212 1.11899 -0.00011 0.02407 0.00137 0.02545 1.14444 D213 1.10726 -0.00011 0.02352 0.00344 0.02696 1.13421 D214 -0.98427 -0.00012 0.02379 0.00395 0.02773 -0.95654 D215 -3.07942 -0.00014 0.02303 0.00215 0.02518 -3.05424 D216 3.12447 0.00006 0.02127 0.00257 0.02384 -3.13488 D217 1.03294 0.00005 0.02154 0.00307 0.02461 1.05755 D218 -1.06220 0.00003 0.02078 0.00128 0.02206 -1.04014 D219 -3.13725 -0.00001 0.00406 -0.00061 0.00344 -3.13381 D220 1.05017 0.00004 0.00373 -0.00079 0.00295 1.05312 D221 -1.05662 0.00002 0.00378 -0.00102 0.00276 -1.05386 D222 1.05139 -0.00003 0.00326 -0.00001 0.00325 1.05464 D223 -1.04437 0.00001 0.00294 -0.00019 0.00275 -1.04162 D224 3.13202 -0.00001 0.00299 -0.00042 0.00257 3.13459 D225 -0.96913 -0.00007 0.00358 0.00019 0.00377 -0.96537 D226 -3.06490 -0.00002 0.00326 0.00001 0.00327 -3.06163 D227 1.11150 -0.00004 0.00330 -0.00022 0.00308 1.11458 D228 -0.97611 -0.00002 0.00015 -0.00114 -0.00099 -0.97710 D229 -3.07619 -0.00003 -0.00025 -0.00154 -0.00179 -3.07798 D230 1.12052 -0.00002 0.00005 -0.00085 -0.00080 1.11972 D231 1.08378 0.00002 -0.00018 -0.00201 -0.00219 1.08159 D232 -1.01629 0.00002 -0.00059 -0.00241 -0.00300 -1.01929 D233 -3.10277 0.00003 -0.00028 -0.00173 -0.00201 -3.10478 D234 3.11572 0.00001 0.00054 -0.00114 -0.00061 3.11511 D235 1.01565 0.00001 0.00013 -0.00154 -0.00141 1.01424 D236 -1.07083 0.00002 0.00043 -0.00086 -0.00042 -1.07125 D237 -3.10244 -0.00004 0.00145 0.00741 0.00885 -3.09359 D238 0.07350 -0.00011 -0.00074 0.00780 0.00705 0.08055 D239 0.03731 0.00009 -0.00012 0.00500 0.00487 0.04218 D240 -3.06994 0.00002 -0.00231 0.00538 0.00307 -3.06686 D241 3.10945 0.00009 -0.00135 -0.00667 -0.00802 3.10143 D242 -0.08361 -0.00004 -0.00039 -0.00797 -0.00836 -0.09197 D243 -0.03039 -0.00004 0.00014 -0.00438 -0.00423 -0.03462 D244 3.05974 -0.00016 0.00110 -0.00567 -0.00457 3.05517 D245 3.13163 -0.00008 -0.00041 -0.00304 -0.00345 3.12818 D246 -0.01597 -0.00008 -0.00031 -0.00232 -0.00263 -0.01860 D247 -0.04157 0.00000 0.00160 -0.00329 -0.00169 -0.04327 D248 3.09401 0.00000 0.00170 -0.00257 -0.00088 3.09313 D249 -0.03032 0.00005 0.00391 -0.00766 -0.00375 -0.03407 D250 -2.08832 0.00018 0.00504 -0.00734 -0.00229 -2.09062 D251 2.02258 0.00002 0.00491 -0.00814 -0.00322 2.01935 D252 -3.13815 -0.00003 0.00175 -0.00732 -0.00557 3.13946 D253 1.08704 0.00010 0.00288 -0.00701 -0.00412 1.08292 D254 -1.08525 -0.00006 0.00275 -0.00781 -0.00505 -1.09030 D255 3.13706 0.00001 0.00012 0.00080 0.00093 3.13798 D256 -0.01238 0.00001 0.00070 -0.00100 -0.00030 -0.01268 D257 -0.01060 0.00001 0.00022 0.00153 0.00175 -0.00885 D258 3.12314 0.00001 0.00080 -0.00027 0.00053 3.12367 D259 -3.12653 0.00001 -0.00116 0.00066 -0.00050 -3.12703 D260 0.01972 0.00006 -0.00068 0.00166 0.00098 0.02070 D261 0.00723 0.00000 -0.00058 -0.00115 -0.00172 0.00550 D262 -3.12971 0.00005 -0.00010 -0.00014 -0.00025 -3.12995 D263 0.00157 -0.00004 0.00026 0.00103 0.00129 0.00287 D264 -3.08956 0.00006 -0.00069 0.00212 0.00143 -3.08813 D265 -3.13535 0.00001 0.00074 0.00204 0.00278 -3.13257 D266 0.05671 0.00011 -0.00022 0.00313 0.00291 0.05962 D267 0.60210 0.00022 0.00292 0.02310 0.02602 0.62811 D268 -1.42767 0.00034 0.00294 0.02344 0.02638 -1.40129 D269 2.67445 0.00015 0.00267 0.02241 0.02509 2.69954 D270 -2.59120 0.00010 0.00390 0.02186 0.02575 -2.56545 D271 1.66222 0.00022 0.00392 0.02220 0.02612 1.68834 D272 -0.51884 0.00003 0.00365 0.02118 0.02483 -0.49402 D273 -1.08725 0.00005 -0.00270 0.02104 0.01834 -1.06892 D274 3.11237 0.00001 -0.00274 0.02081 0.01807 3.13044 D275 1.02290 0.00005 -0.00218 0.02147 0.01929 1.04219 D276 3.11460 0.00001 -0.00144 0.02071 0.01927 3.13387 D277 1.03104 -0.00002 -0.00148 0.02048 0.01900 1.05004 D278 -1.05842 0.00002 -0.00092 0.02114 0.02022 -1.03820 D279 1.08547 0.00005 -0.00187 0.02252 0.02066 1.10613 D280 -0.99810 0.00001 -0.00190 0.02230 0.02039 -0.97771 D281 -3.08756 0.00005 -0.00134 0.02295 0.02161 -3.06595 D282 -0.96580 -0.00008 0.00037 -0.01685 -0.01648 -0.98228 D283 -3.06327 0.00002 0.00077 -0.01453 -0.01376 -3.07702 D284 1.13136 -0.00004 0.00073 -0.01544 -0.01471 1.11666 D285 1.10649 -0.00003 0.00044 -0.01657 -0.01613 1.09036 D286 -0.99098 0.00006 0.00085 -0.01425 -0.01341 -1.00439 D287 -3.07953 0.00001 0.00081 -0.01517 -0.01436 -3.09389 D288 3.13089 -0.00016 0.00010 -0.01831 -0.01821 3.11267 D289 1.03342 -0.00007 0.00050 -0.01599 -0.01549 1.01793 D290 -1.05514 -0.00013 0.00046 -0.01690 -0.01644 -1.07158 D291 -1.11984 0.00007 -0.00156 0.01446 0.01290 -1.10694 D292 3.07132 -0.00002 -0.00141 0.01282 0.01141 3.08273 D293 0.96561 0.00004 -0.00213 0.01344 0.01131 0.97692 D294 3.12895 0.00004 -0.00268 0.01147 0.00879 3.13775 D295 1.03693 -0.00005 -0.00253 0.00983 0.00730 1.04423 D296 -1.06878 0.00001 -0.00325 0.01045 0.00720 -1.06158 D297 1.10317 0.00009 -0.00150 0.01456 0.01307 1.11623 D298 -0.98886 0.00001 -0.00135 0.01292 0.01157 -0.97728 D299 -3.09457 0.00006 -0.00207 0.01354 0.01148 -3.08309 D300 -0.90753 -0.00007 0.00697 0.00657 0.01354 -0.89399 D301 -3.00360 -0.00007 0.00700 0.00666 0.01366 -2.98994 D302 1.20715 -0.00012 0.00718 0.00549 0.01267 1.21982 D303 1.17307 0.00005 0.00812 0.00965 0.01777 1.19084 D304 -0.92300 0.00005 0.00815 0.00975 0.01789 -0.90510 D305 -2.99543 0.00000 0.00832 0.00858 0.01690 -2.97853 D306 -3.07972 0.00006 0.00737 0.00748 0.01485 -3.06487 D307 1.10740 0.00006 0.00740 0.00757 0.01497 1.12236 D308 -0.96504 0.00001 0.00757 0.00640 0.01398 -0.95106 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.754377 0.001800 NO RMS Displacement 0.145281 0.001200 NO Predicted change in Energy=-2.493848D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 03:38:57 2017, MaxMem= 2147483648 cpu: 125.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.55D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.975615 -0.285328 0.875957 2 33 0 -1.962401 0.049916 0.847582 3 32 0 -0.023155 -0.360906 -0.634646 4 6 0 3.368204 -1.630102 0.332541 5 6 0 3.035422 -2.887919 -0.232285 6 6 0 4.066769 -3.704701 -0.719908 7 1 0 3.807275 -4.651829 -1.189893 8 6 0 5.404655 -3.337596 -0.600145 9 1 0 6.190659 -3.983389 -0.988599 10 6 0 5.726336 -2.155400 0.059772 11 1 0 6.770479 -1.887463 0.213326 12 6 0 4.731984 -1.294856 0.546027 13 6 0 1.612638 -3.425322 -0.347631 14 1 0 0.933761 -2.765064 0.204086 15 6 0 1.464962 -4.817232 0.296937 16 1 0 2.071821 -5.569005 -0.225263 17 1 0 0.414980 -5.135186 0.251106 18 1 0 1.777765 -4.795471 1.348756 19 6 0 1.144329 -3.445492 -1.815831 20 1 0 1.231554 -2.449466 -2.269570 21 1 0 0.093715 -3.759359 -1.882003 22 1 0 1.758337 -4.142679 -2.402850 23 6 0 5.208880 -0.081375 1.341442 24 1 0 4.339783 0.465781 1.707886 25 6 0 6.036138 0.894911 0.484992 26 1 0 6.951460 0.408545 0.120440 27 1 0 6.329155 1.767148 1.084923 28 1 0 5.457534 1.245231 -0.376237 29 6 0 5.996042 -0.525797 2.593386 30 1 0 5.397656 -1.208606 3.210526 31 1 0 6.262703 0.352416 3.197574 32 1 0 6.924332 -1.043109 2.315669 33 6 0 2.717202 1.367264 -0.002976 34 6 0 3.006245 1.436147 -1.388477 35 6 0 3.395865 2.669393 -1.932554 36 1 0 3.620229 2.726781 -2.996313 37 6 0 3.492571 3.815089 -1.147142 38 1 0 3.783412 4.764133 -1.594696 39 6 0 3.232245 3.733604 0.218789 40 1 0 3.330189 4.624172 0.836778 41 6 0 2.861653 2.519377 0.813548 42 6 0 2.939912 0.246484 -2.344020 43 1 0 2.557905 -0.622301 -1.802995 44 6 0 4.343856 -0.139323 -2.852157 45 1 0 4.800591 0.693590 -3.404610 46 1 0 4.270997 -1.001850 -3.528760 47 1 0 4.998174 -0.409281 -2.017235 48 6 0 1.987906 0.504623 -3.527868 49 1 0 0.986842 0.780405 -3.176220 50 1 0 1.903930 -0.402283 -4.142390 51 1 0 2.360923 1.314230 -4.170066 52 6 0 2.623278 2.491629 2.322825 53 1 0 2.682456 1.443432 2.645918 54 6 0 1.208385 2.983391 2.677859 55 1 0 1.071549 4.026552 2.368162 56 1 0 1.044023 2.917653 3.762309 57 1 0 0.445053 2.377739 2.173817 58 6 0 3.694959 3.257793 3.120875 59 1 0 4.704762 2.942874 2.828900 60 1 0 3.564232 3.065163 4.194023 61 1 0 3.615276 4.342001 2.967755 62 6 0 -3.039285 1.667117 0.314930 63 6 0 -2.490392 2.801988 -0.337077 64 6 0 -3.361287 3.806986 -0.785055 65 1 0 -2.947159 4.664668 -1.312217 66 6 0 -4.733233 3.738661 -0.558920 67 1 0 -5.391064 4.524995 -0.926238 68 6 0 -5.249042 2.673261 0.172646 69 1 0 -6.312586 2.639440 0.402108 70 6 0 -4.423524 1.636523 0.631318 71 6 0 -0.998787 3.021720 -0.571108 72 1 0 -0.438260 2.258479 -0.021221 73 6 0 -0.525029 4.384295 -0.030195 74 1 0 -0.974104 5.213283 -0.593010 75 1 0 0.565595 4.452933 -0.132753 76 1 0 -0.792672 4.501884 1.026834 77 6 0 -0.622149 2.886572 -2.059550 78 1 0 -0.955677 1.925813 -2.469240 79 1 0 0.466729 2.948066 -2.178619 80 1 0 -1.092087 3.690669 -2.643319 81 6 0 -5.077089 0.569459 1.512261 82 1 0 -4.317933 -0.163495 1.805114 83 6 0 -3.083784 -1.362551 -0.055094 84 6 0 -3.493098 -1.255979 -1.406268 85 6 0 -4.321640 -2.257057 -1.938519 86 1 0 -4.647760 -2.170322 -2.973488 87 6 0 -4.724460 -3.349212 -1.178435 88 1 0 -5.370111 -4.111979 -1.611113 89 6 0 -4.286136 -3.465955 0.139787 90 1 0 -4.592065 -4.328268 0.726715 91 6 0 -3.466474 -2.489071 0.719964 92 6 0 -3.068466 -0.143981 -2.360580 93 1 0 -2.434991 0.561336 -1.822080 94 6 0 -4.270096 0.660211 -2.891560 95 1 0 -4.955613 0.013707 -3.456964 96 1 0 -3.918183 1.454696 -3.563559 97 1 0 -4.822073 1.124902 -2.068804 98 6 0 -2.230543 -0.707998 -3.526055 99 1 0 -1.356242 -1.257464 -3.152220 100 1 0 -1.878553 0.112826 -4.165818 101 1 0 -2.825652 -1.393887 -4.143994 102 6 0 -2.952810 -2.693155 2.143790 103 1 0 -2.876860 -1.705953 2.621620 104 6 0 -1.527400 -3.286194 2.095056 105 1 0 -1.551240 -4.280084 1.626956 106 1 0 -1.111929 -3.386734 3.107479 107 1 0 -0.855763 -2.649263 1.504038 108 6 0 -3.865134 -3.546549 3.041314 109 1 0 -4.899451 -3.178760 3.021395 110 1 0 -3.499574 -3.509805 4.075927 111 1 0 -3.867598 -4.600479 2.730964 112 6 0 -6.200375 -0.192582 0.785674 113 1 0 -6.643200 -0.939827 1.458199 114 1 0 -5.819089 -0.708338 -0.101147 115 1 0 -6.996317 0.498047 0.474529 116 6 0 -5.597517 1.199337 2.822397 117 1 0 -4.791291 1.720256 3.354886 118 1 0 -6.006457 0.417096 3.476952 119 1 0 -6.395500 1.925012 2.617411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759948 0.0417353 0.0352727 Leave Link 202 at Sun Oct 8 03:38:58 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10955.8714419003 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3366161675 Hartrees. Nuclear repulsion after empirical dispersion term = 10955.5348257329 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 03:38:58 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.64D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8688871120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1552 1555 1555 1555 1555 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 03:46:53 2017, MaxMem= 2147483648 cpu: 3694.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 03:46:53 2017, MaxMem= 2147483648 cpu: 4.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.007464 -0.003794 0.008432 Ang= -1.36 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25560489680 Leave Link 401 at Sun Oct 8 03:47:41 2017, MaxMem= 2147483648 cpu: 366.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.17777125424 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.17777125424 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.435 Goal= None Shift= 0.000 Gap= 0.410 Goal= None Shift= 0.000 GapD= 0.410 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.60D-04 MaxDP=1.47D-02 OVMax= 3.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.60D-04 CP: 9.99D-01 E= -8421.22495286792 Delta-E= -0.047181613685 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22495286792 IErMin= 2 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 1.30D-01 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.130D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D-01 0.987D+00 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.87D-05 MaxDP=1.99D-02 DE=-4.72D-02 OVMax= 2.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.82D-05 CP: 1.00D+00 9.54D-01 E= -8421.22169255202 Delta-E= 0.003260315905 Rises=F Damp=F DIIS: error= 7.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22495286792 IErMin= 2 ErrMin= 2.91D-04 ErrMax= 7.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.72D-03 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: -0.161D-02 0.734D+00 0.267D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: -0.421D-03 0.794D+00 0.206D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=1.26D-02 DE= 3.26D-03 OVMax= 1.68D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.74D-06 CP: 9.99D-01 9.77D-01 4.64D-01 E= -8421.22532205583 Delta-E= -0.003629503808 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22532205583 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-04 BMatP= 1.72D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.149D-02 0.415D+00 0.461D-01 0.540D+00 Coeff-En: 0.000D+00 0.293D+00 0.000D+00 0.707D+00 Coeff: -0.148D-02 0.415D+00 0.460D-01 0.540D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.96D-03 DE=-3.63D-03 OVMax= 5.21D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.74D-06 CP: 9.99D-01 9.86D-01 3.06D-01 7.92D-01 E= -8421.22547973101 Delta-E= -0.000157675182 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22547973101 IErMin= 5 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-05 BMatP= 5.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-03 0.203D+00-0.302D-02 0.397D+00 0.404D+00 Coeff: -0.811D-03 0.203D+00-0.302D-02 0.397D+00 0.404D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.17D-04 DE=-1.58D-04 OVMax= 4.71D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22722094355 Delta-E= -0.001741212545 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22722094355 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-05 BMatP= 5.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.17D-04 DE=-1.74D-03 OVMax= 1.10D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -8421.22717170495 Delta-E= 0.000049238603 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22722094355 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 5.29D-05 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.703D+00 0.297D+00 Coeff-En: 0.817D+00 0.183D+00 Coeff: 0.764D+00 0.236D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=1.74D-03 DE= 4.92D-05 OVMax= 1.10D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 1.00D+00 9.03D-01 E= -8421.22723096934 Delta-E= -0.000059264392 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22723096934 IErMin= 3 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 5.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01 0.179D+00 0.784D+00 Coeff: 0.373D-01 0.179D+00 0.784D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.20D-04 DE=-5.93D-05 OVMax= 2.38D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 9.47D-01 8.22D-01 E= -8421.22723310989 Delta-E= -0.000002140543 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22723310989 IErMin= 4 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 9.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.112D+00 0.553D+00 0.337D+00 Coeff: -0.256D-02 0.112D+00 0.553D+00 0.337D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=1.16D-04 DE=-2.14D-06 OVMax= 4.26D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 1.00D+00 9.46D-01 8.52D-01 7.11D-01 E= -8421.22723425818 Delta-E= -0.000001148295 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22723425818 IErMin= 5 ErrMin= 5.96D-06 ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.632D-01 0.321D+00 0.236D+00 0.384D+00 Coeff: -0.472D-02 0.632D-01 0.321D+00 0.236D+00 0.384D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.01D-05 DE=-1.15D-06 OVMax= 8.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 9.47D-01 8.55D-01 7.02D-01 7.73D-01 E= -8421.22723433957 Delta-E= -0.000000081389 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22723433957 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.202D-01 0.103D+00 0.887D-01 0.257D+00 0.534D+00 Coeff: -0.284D-02 0.202D-01 0.103D+00 0.887D-01 0.257D+00 0.534D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.16D-05 DE=-8.14D-08 OVMax= 3.28D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.41D-08 CP: 1.00D+00 9.49D-01 8.56D-01 6.92D-01 8.02D-01 CP: 9.59D-01 E= -8421.22723434607 Delta-E= -0.000000006501 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22723434607 IErMin= 7 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.470D-02 0.216D-01 0.242D-01 0.117D+00 0.380D+00 Coeff-Com: 0.454D+00 Coeff: -0.119D-02 0.470D-02 0.216D-01 0.242D-01 0.117D+00 0.380D+00 Coeff: 0.454D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=8.41D-06 DE=-6.50D-09 OVMax= 1.93D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 9.49D-01 8.56D-01 6.98D-01 8.19D-01 CP: 1.05D+00 8.48D-01 E= -8421.22723435001 Delta-E= -0.000000003940 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22723435001 IErMin= 8 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 9.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03-0.674D-03-0.574D-02-0.114D-04 0.349D-01 0.170D+00 Coeff-Com: 0.334D+00 0.468D+00 Coeff: -0.333D-03-0.674D-03-0.574D-02-0.114D-04 0.349D-01 0.170D+00 Coeff: 0.334D+00 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=5.01D-06 DE=-3.94D-09 OVMax= 7.33D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 9.49D-01 8.56D-01 7.00D-01 8.27D-01 CP: 1.08D+00 9.45D-01 8.60D-01 E= -8421.22723434997 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22723435001 IErMin= 9 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-04-0.157D-02-0.932D-02-0.564D-02-0.319D-02 0.269D-01 Coeff-Com: 0.129D+00 0.330D+00 0.533D+00 Coeff: 0.567D-04-0.157D-02-0.932D-02-0.564D-02-0.319D-02 0.269D-01 Coeff: 0.129D+00 0.330D+00 0.533D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.43D-06 DE= 4.37D-11 OVMax= 3.55D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 9.49D-01 8.56D-01 7.04D-01 8.33D-01 CP: 1.09D+00 9.73D-01 9.64D-01 1.01D+00 E= -8421.22723434946 Delta-E= 0.000000000506 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -8421.22723435001 IErMin=10 ErrMin= 9.60D-08 ErrMax= 9.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.915D-03-0.515D-02-0.391D-02-0.109D-01-0.236D-01 Coeff-Com: 0.430D-02 0.107D+00 0.368D+00 0.565D+00 Coeff: 0.128D-03-0.915D-03-0.515D-02-0.391D-02-0.109D-01-0.236D-01 Coeff: 0.430D-02 0.107D+00 0.368D+00 0.565D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=1.36D-06 DE= 5.06D-10 OVMax= 2.29D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.12D-09 CP: 1.00D+00 9.49D-01 8.56D-01 7.04D-01 8.36D-01 CP: 1.10D+00 9.85D-01 1.01D+00 1.15D+00 9.82D-01 E= -8421.22723434974 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 4.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -8421.22723435001 IErMin=11 ErrMin= 4.09D-08 ErrMax= 4.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04-0.153D-03-0.851D-03-0.106D-02-0.704D-02-0.254D-01 Coeff-Com: -0.348D-01-0.145D-01 0.115D+00 0.393D+00 0.576D+00 Coeff: 0.647D-04-0.153D-03-0.851D-03-0.106D-02-0.704D-02-0.254D-01 Coeff: -0.348D-01-0.145D-01 0.115D+00 0.393D+00 0.576D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=6.22D-07 DE=-2.84D-10 OVMax= 1.10D-06 SCF Done: E(UB97D) = -8421.22723435 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403791306966D+03 PE=-4.191823642640D+04 EE= 1.413768305935D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 04:06:07 2017, MaxMem= 2147483648 cpu: 8442.2 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 04:06:10 2017, MaxMem= 2147483648 cpu: 19.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 04:06:10 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 04:08:25 2017, MaxMem= 2147483648 cpu: 968.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.53350140D-01 2.08934285D-02-1.12649125D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000156174 0.000336185 0.000266545 2 33 -0.000342620 -0.000777521 0.000065090 3 32 -0.000543842 -0.000281908 0.000136506 4 6 0.000452741 -0.000034092 -0.000065835 5 6 -0.000407847 -0.000100016 0.000032930 6 6 -0.000162782 0.000030775 0.000124230 7 1 -0.000115771 -0.000088457 0.000052171 8 6 0.000125519 0.000249101 -0.000080192 9 1 0.000053193 0.000053174 -0.000067657 10 6 -0.000074556 0.000072960 -0.000229784 11 1 0.000119888 0.000145653 -0.000174568 12 6 -0.000513877 0.000349215 0.000091072 13 6 0.000679069 -0.000384648 -0.000267367 14 1 -0.000309221 -0.000411073 -0.000154091 15 6 -0.000220019 0.000328943 -0.000154655 16 1 0.000228099 0.000004208 0.000097533 17 1 -0.000079558 -0.000056405 -0.000031494 18 1 -0.000003003 -0.000002251 -0.000048250 19 6 -0.000094763 0.000165905 -0.000085159 20 1 -0.000243020 0.000279205 -0.000378023 21 1 -0.000139632 -0.000007262 0.000108316 22 1 -0.000073324 0.000047550 0.000019607 23 6 -0.000275453 -0.000340400 -0.000089807 24 1 0.000777559 -0.000103356 0.000395647 25 6 0.000071541 0.000144953 0.000072260 26 1 0.000032887 -0.000014467 -0.000061392 27 1 -0.000101469 0.000025827 -0.000031887 28 1 -0.000542347 -0.000194743 0.000505598 29 6 -0.000045074 -0.000095008 -0.000042423 30 1 0.000046262 -0.000088740 -0.000034440 31 1 -0.000066553 -0.000038327 -0.000004503 32 1 0.000185683 -0.000127393 -0.000029671 33 6 0.000428338 -0.000737468 0.001150417 34 6 0.000493992 0.000783311 -0.000750438 35 6 0.000342305 -0.000162635 -0.000320170 36 1 -0.000107326 0.000079975 0.000103162 37 6 -0.000552217 0.000107297 0.000048518 38 1 0.000055478 -0.000061717 -0.000040666 39 6 -0.000213673 -0.000121283 0.000078868 40 1 0.000045302 0.000348989 0.000070411 41 6 0.000446450 0.000020961 -0.000386126 42 6 -0.000199859 0.000252775 -0.000107641 43 1 0.000042039 -0.000569077 -0.000348767 44 6 0.000042542 0.000010811 -0.000011614 45 1 0.000050365 0.000029337 0.000061921 46 1 -0.000053676 -0.000053432 0.000090791 47 1 -0.000094141 -0.000116181 -0.000151427 48 6 0.000012250 0.000076147 -0.000428765 49 1 -0.000185653 0.000165488 0.000111379 50 1 -0.000160649 -0.000049768 0.000018510 51 1 0.000036460 -0.000005824 0.000087805 52 6 -0.000831660 0.001012942 -0.000042955 53 1 0.000004156 -0.000207587 0.000399108 54 6 0.000290722 0.000084352 0.000181445 55 1 -0.000307583 -0.000290145 -0.000160113 56 1 0.000154185 0.000125516 0.000020914 57 1 0.000104101 0.000257665 -0.000230633 58 6 0.000272643 -0.000133747 0.000103893 59 1 -0.000066032 0.000007617 -0.000066836 60 1 0.000083173 0.000009046 -0.000008578 61 1 -0.000054213 -0.000331500 -0.000281643 62 6 -0.000000431 -0.000668961 -0.000006260 63 6 0.000681885 0.000058851 0.000866157 64 6 0.000150462 -0.000035942 -0.000419432 65 1 -0.000046852 0.000212079 -0.000062668 66 6 -0.000120566 -0.000164102 -0.000043540 67 1 -0.000025766 -0.000026983 0.000097475 68 6 -0.000050143 0.000219466 0.000225670 69 1 0.000047174 -0.000008623 0.000048191 70 6 -0.000136262 0.000478881 0.000004298 71 6 -0.000224132 0.000466909 -0.000637064 72 1 -0.000106861 0.000272233 0.000182675 73 6 -0.000293188 -0.000431230 -0.000180930 74 1 0.000102997 0.000021571 -0.000019824 75 1 0.000315555 0.000024682 0.000483543 76 1 -0.000238998 -0.000152618 -0.000162342 77 6 0.000326267 0.000316968 0.000286027 78 1 -0.000199575 -0.000117218 -0.000013811 79 1 0.000226043 -0.000466727 0.000187800 80 1 -0.000024717 0.000054889 -0.000082596 81 6 -0.000204006 -0.000051738 0.000383718 82 1 0.000968076 -0.000109886 -0.000223705 83 6 0.000051209 0.000206525 -0.000311678 84 6 0.000129408 -0.000258697 -0.000043343 85 6 0.000229145 0.000492209 -0.000115840 86 1 -0.000001232 0.000144796 -0.000030958 87 6 -0.000044619 -0.000287144 -0.000199943 88 1 0.000065858 0.000032337 0.000044474 89 6 -0.000061303 -0.000064544 0.000163303 90 1 0.000022859 0.000051116 -0.000135197 91 6 0.000084769 0.000390519 0.000156650 92 6 0.000145007 -0.000217341 -0.000112985 93 1 0.000054666 0.000441199 -0.000000610 94 6 -0.000133407 -0.000140695 -0.000237741 95 1 -0.000007730 -0.000136419 0.000103779 96 1 0.000004239 0.000046338 0.000019236 97 1 0.000127557 -0.000042719 0.000277160 98 6 0.000011488 0.000177493 0.000051624 99 1 -0.000114823 0.000094646 0.000141127 100 1 -0.000029837 -0.000069199 -0.000072418 101 1 -0.000082769 -0.000066722 0.000022101 102 6 -0.000172816 -0.000062314 0.000242230 103 1 0.000297680 -0.000460242 -0.000215373 104 6 0.000014804 0.000218034 0.000081553 105 1 0.000021897 -0.000100267 0.000102105 106 1 -0.000009094 -0.000055646 -0.000040435 107 1 0.000282938 0.000274298 0.000228974 108 6 -0.000215294 0.000120219 0.000088718 109 1 -0.000110075 0.000041668 0.000090327 110 1 0.000000352 -0.000050658 -0.000122166 111 1 0.000111214 -0.000051269 -0.000028976 112 6 -0.000084498 -0.000034451 0.000073122 113 1 -0.000079527 -0.000043551 -0.000013175 114 1 -0.000444915 0.000008092 -0.000167233 115 1 -0.000021294 0.000151624 0.000126982 116 6 0.000066588 -0.000176891 -0.000264582 117 1 -0.000018653 0.000061842 0.000057649 118 1 -0.000004214 -0.000032882 0.000076182 119 1 0.000115752 -0.000113258 -0.000075100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150417 RMS 0.000251071 Leave Link 716 at Sun Oct 8 04:08:25 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564095 RMS 0.000360585 Search for a local minimum. Step number 77 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36058D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 DE= 8.80D-05 DEPred=-2.49D-04 R=-3.53D-01 Trust test=-3.53D-01 RLast= 3.47D-01 DXMaxT set to 7.07D-02 ITU= -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 ITU= -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00169 0.00204 0.00212 0.00216 0.00230 Eigenvalues --- 0.00231 0.00234 0.00234 0.00236 0.00238 Eigenvalues --- 0.00246 0.00251 0.00252 0.00273 0.00279 Eigenvalues --- 0.00323 0.00390 0.00532 0.00645 0.00721 Eigenvalues --- 0.00771 0.00851 0.00971 0.01106 0.01191 Eigenvalues --- 0.01233 0.01267 0.01341 0.01363 0.01374 Eigenvalues --- 0.01407 0.01532 0.01753 0.01900 0.01996 Eigenvalues --- 0.02034 0.02078 0.02093 0.02107 0.02112 Eigenvalues --- 0.02117 0.02128 0.02136 0.02140 0.02150 Eigenvalues --- 0.02160 0.02163 0.02172 0.02185 0.02192 Eigenvalues --- 0.02196 0.02204 0.02263 0.02274 0.02509 Eigenvalues --- 0.02581 0.02874 0.03198 0.03222 0.03296 Eigenvalues --- 0.03664 0.03714 0.03753 0.03801 0.03900 Eigenvalues --- 0.03961 0.04053 0.04104 0.04672 0.04800 Eigenvalues --- 0.04864 0.04890 0.04929 0.04946 0.04980 Eigenvalues --- 0.05025 0.05173 0.05208 0.05270 0.05342 Eigenvalues --- 0.05363 0.05375 0.05392 0.05404 0.05417 Eigenvalues --- 0.05432 0.05442 0.05444 0.05448 0.05453 Eigenvalues --- 0.05460 0.05469 0.05471 0.05480 0.05504 Eigenvalues --- 0.05519 0.05525 0.05536 0.05543 0.05547 Eigenvalues --- 0.05557 0.05562 0.05569 0.05575 0.05581 Eigenvalues --- 0.05587 0.05590 0.05608 0.05612 0.05637 Eigenvalues --- 0.05652 0.05715 0.05728 0.05788 0.05829 Eigenvalues --- 0.05899 0.06028 0.06102 0.07222 0.07388 Eigenvalues --- 0.07897 0.08358 0.08851 0.10533 0.11120 Eigenvalues --- 0.12411 0.13211 0.13966 0.14241 0.14772 Eigenvalues --- 0.14901 0.15194 0.15483 0.15513 0.15691 Eigenvalues --- 0.15727 0.15890 0.15908 0.15939 0.15967 Eigenvalues --- 0.15975 0.15977 0.15980 0.15989 0.15992 Eigenvalues --- 0.15994 0.15995 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16006 Eigenvalues --- 0.16009 0.16012 0.16013 0.16017 0.16021 Eigenvalues --- 0.16026 0.16029 0.16037 0.16041 0.16045 Eigenvalues --- 0.16051 0.16068 0.16071 0.16081 0.16087 Eigenvalues --- 0.16093 0.16133 0.16164 0.16215 0.16234 Eigenvalues --- 0.16269 0.16287 0.16367 0.16429 0.16504 Eigenvalues --- 0.16692 0.16948 0.17271 0.17349 0.17721 Eigenvalues --- 0.17918 0.18196 0.18329 0.18453 0.18610 Eigenvalues --- 0.18876 0.19300 0.19377 0.19804 0.20469 Eigenvalues --- 0.21042 0.21817 0.22010 0.22139 0.22210 Eigenvalues --- 0.22246 0.23193 0.23511 0.23617 0.23806 Eigenvalues --- 0.24154 0.24557 0.24746 0.24859 0.24907 Eigenvalues --- 0.25132 0.26133 0.26546 0.26928 0.27178 Eigenvalues --- 0.28048 0.28133 0.28198 0.28281 0.28298 Eigenvalues --- 0.28353 0.28380 0.28401 0.28430 0.28476 Eigenvalues --- 0.28522 0.28576 0.28650 0.28716 0.28809 Eigenvalues --- 0.28900 0.29171 0.29672 0.29754 0.30189 Eigenvalues --- 0.30474 0.30858 0.31161 0.31532 0.31740 Eigenvalues --- 0.33091 0.33364 0.33532 0.33651 0.33768 Eigenvalues --- 0.33785 0.33788 0.33791 0.33793 0.33800 Eigenvalues --- 0.33806 0.33810 0.33817 0.33822 0.33828 Eigenvalues --- 0.33841 0.33848 0.33855 0.33872 0.33877 Eigenvalues --- 0.33883 0.33889 0.33891 0.33897 0.33901 Eigenvalues --- 0.33903 0.33913 0.33916 0.33923 0.33932 Eigenvalues --- 0.33938 0.33939 0.33956 0.33965 0.33991 Eigenvalues --- 0.34018 0.34030 0.34041 0.34053 0.34091 Eigenvalues --- 0.34129 0.34162 0.34189 0.34220 0.34244 Eigenvalues --- 0.34278 0.34290 0.34401 0.34448 0.34464 Eigenvalues --- 0.34511 0.34632 0.34693 0.34864 0.34916 Eigenvalues --- 0.34918 0.34919 0.34921 0.34948 0.34983 Eigenvalues --- 0.34994 0.35015 0.35055 0.35112 0.35139 Eigenvalues --- 0.35239 0.35505 0.35915 0.36432 0.36684 Eigenvalues --- 0.37350 0.38775 0.39343 0.39901 0.40233 Eigenvalues --- 0.42246 0.42745 0.42798 0.43202 0.43977 Eigenvalues --- 0.44656 0.45195 0.45341 0.45440 0.45527 Eigenvalues --- 0.45593 0.45626 0.45714 0.46338 0.46628 Eigenvalues --- 0.46667 0.47117 0.47384 0.50241 0.59824 Eigenvalues --- 0.67971 0.76714 0.85427 1.00212 1.12675 Eigenvalues --- 1.96869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-2.05373489D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.74D-04 SmlDif= 1.00D-05 RMS Error= 0.1069309215D-02 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.33771 0.97917 -0.08835 -0.32661 0.09808 Iteration 1 RMS(Cart)= 0.08333669 RMS(Int)= 0.00053365 Iteration 2 RMS(Cart)= 0.00173278 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000268 ITry= 1 IFail=0 DXMaxC= 4.25D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73666 -0.00043 0.00220 -0.00171 0.00049 4.73715 R2 3.79972 0.00067 -0.00215 0.00025 -0.00190 3.79782 R3 3.80466 -0.00017 -0.00206 0.00220 0.00014 3.80480 R4 4.67739 0.00133 0.01236 -0.00476 0.00760 4.68499 R5 3.80710 0.00048 -0.00053 -0.00147 -0.00199 3.80511 R6 3.81115 0.00074 -0.00151 0.00360 0.00209 3.81324 R7 2.68040 0.00052 -0.00067 0.00109 0.00042 2.68082 R8 2.68438 0.00076 0.00001 0.00014 0.00015 2.68453 R9 2.65140 0.00001 -0.00030 0.00005 -0.00025 2.65115 R10 2.88233 -0.00016 -0.00004 -0.00006 -0.00009 2.88223 R11 2.05735 -0.00010 -0.00008 -0.00003 -0.00011 2.05724 R12 2.63144 -0.00054 -0.00013 -0.00003 -0.00016 2.63128 R13 2.05776 0.00000 0.00001 -0.00002 -0.00002 2.05774 R14 2.62975 -0.00009 0.00024 -0.00041 -0.00017 2.62958 R15 2.05764 -0.00020 -0.00017 0.00014 -0.00003 2.05760 R16 2.64947 0.00035 0.00020 -0.00019 0.00001 2.64948 R17 2.88618 0.00106 0.00124 0.00009 0.00133 2.88751 R18 2.07113 -0.00015 -0.00060 0.00027 -0.00033 2.07080 R19 2.91207 0.00020 0.00124 -0.00081 0.00043 2.91250 R20 2.91247 0.00019 -0.00071 0.00089 0.00017 2.91264 R21 2.07537 -0.00021 -0.00009 -0.00006 -0.00015 2.07523 R22 2.07496 -0.00010 0.00012 -0.00011 0.00002 2.07498 R23 2.07409 -0.00005 -0.00006 -0.00001 -0.00006 2.07403 R24 2.07488 -0.00015 -0.00028 -0.00023 -0.00051 2.07436 R25 2.07585 -0.00013 0.00006 -0.00018 -0.00012 2.07573 R26 2.07669 0.00006 -0.00002 0.00006 0.00004 2.07673 R27 2.06057 0.00087 0.00160 0.00068 0.00228 2.06285 R28 2.90981 -0.00005 0.00037 -0.00080 -0.00043 2.90938 R29 2.91808 -0.00021 -0.00093 0.00059 -0.00034 2.91775 R30 2.07635 -0.00001 0.00006 -0.00006 0.00000 2.07635 R31 2.07575 -0.00003 -0.00005 -0.00006 -0.00011 2.07565 R32 2.06942 -0.00068 -0.00009 -0.00026 -0.00035 2.06907 R33 2.07453 -0.00007 -0.00008 -0.00005 -0.00013 2.07441 R34 2.07647 0.00003 0.00002 -0.00003 -0.00001 2.07646 R35 2.07566 -0.00019 -0.00030 0.00013 -0.00017 2.07549 R36 2.67775 0.00150 0.00150 -0.00038 0.00111 2.67886 R37 2.68244 -0.00089 -0.00156 0.00084 -0.00073 2.68171 R38 2.65150 0.00013 -0.00055 0.00082 0.00026 2.65176 R39 2.88625 0.00030 0.00024 -0.00103 -0.00080 2.88545 R40 2.05730 -0.00010 -0.00009 -0.00003 -0.00012 2.05718 R41 2.63130 -0.00003 0.00061 -0.00032 0.00029 2.63159 R42 2.05761 0.00007 0.00000 0.00014 0.00014 2.05775 R43 2.63220 0.00006 -0.00049 0.00012 -0.00038 2.63183 R44 2.05678 -0.00023 -0.00007 -0.00015 -0.00022 2.05656 R45 2.64928 -0.00028 0.00004 -0.00037 -0.00032 2.64895 R46 2.88795 -0.00005 0.00020 -0.00063 -0.00043 2.88752 R47 2.06441 -0.00066 -0.00095 0.00007 -0.00089 2.06353 R48 2.91417 0.00005 0.00051 -0.00068 -0.00017 2.91399 R49 2.91192 -0.00004 -0.00028 0.00018 -0.00009 2.91183 R50 2.07660 -0.00006 -0.00014 0.00004 -0.00010 2.07650 R51 2.07617 -0.00009 -0.00029 0.00021 -0.00008 2.07609 R52 2.06845 -0.00006 -0.00023 0.00042 0.00019 2.06865 R53 2.07168 -0.00013 0.00004 -0.00016 -0.00012 2.07156 R54 2.07626 -0.00003 0.00009 -0.00007 0.00002 2.07628 R55 2.07614 -0.00005 -0.00012 -0.00018 -0.00031 2.07584 R56 2.07578 -0.00008 -0.00008 -0.00062 -0.00070 2.07508 R57 2.90908 0.00018 0.00093 -0.00008 0.00085 2.90993 R58 2.91066 0.00003 0.00021 -0.00017 0.00005 2.91071 R59 2.07252 0.00018 0.00056 0.00029 0.00085 2.07338 R60 2.07644 0.00006 0.00000 0.00004 0.00004 2.07648 R61 2.07315 0.00035 -0.00028 0.00043 0.00015 2.07330 R62 2.07365 0.00008 0.00005 -0.00009 -0.00004 2.07361 R63 2.07512 0.00000 0.00003 0.00013 0.00016 2.07528 R64 2.07466 0.00032 0.00002 0.00043 0.00045 2.07510 R65 2.68203 -0.00034 -0.00057 -0.00106 -0.00163 2.68040 R66 2.68391 0.00036 0.00008 0.00026 0.00034 2.68425 R67 2.65179 0.00005 0.00006 -0.00002 0.00004 2.65184 R68 2.88327 0.00009 0.00041 0.00019 0.00059 2.88386 R69 2.05713 -0.00015 -0.00016 -0.00013 -0.00029 2.05684 R70 2.63075 -0.00023 -0.00008 0.00002 -0.00005 2.63070 R71 2.05797 -0.00004 -0.00002 -0.00001 -0.00004 2.05793 R72 2.62959 -0.00001 0.00012 0.00035 0.00048 2.63007 R73 2.05704 0.00005 0.00004 0.00008 0.00012 2.05716 R74 2.65012 -0.00016 -0.00003 0.00003 0.00000 2.65012 R75 2.89186 -0.00020 -0.00086 0.00077 -0.00009 2.89177 R76 2.06932 0.00031 0.00061 0.00000 0.00060 2.06992 R77 2.91143 0.00055 0.00200 -0.00085 0.00115 2.91258 R78 2.91262 -0.00046 -0.00119 0.00058 -0.00061 2.91201 R79 2.07496 0.00006 0.00004 0.00001 0.00005 2.07501 R80 2.07413 -0.00035 -0.00060 0.00009 -0.00051 2.07362 R81 2.07248 -0.00021 -0.00021 -0.00008 -0.00028 2.07220 R82 2.07194 -0.00012 0.00028 -0.00031 -0.00002 2.07192 R83 2.07321 -0.00008 -0.00023 0.00014 -0.00009 2.07312 R84 2.07715 -0.00001 -0.00021 0.00011 -0.00010 2.07706 R85 2.06949 -0.00093 -0.00044 -0.00030 -0.00075 2.06874 R86 2.90945 -0.00031 0.00023 -0.00047 -0.00024 2.90920 R87 2.91781 -0.00004 0.00004 -0.00019 -0.00015 2.91766 R88 2.67553 0.00004 -0.00077 0.00077 0.00000 2.67552 R89 2.68329 0.00038 -0.00093 0.00125 0.00032 2.68361 R90 2.65366 0.00047 0.00039 -0.00007 0.00032 2.65398 R91 2.88303 -0.00016 0.00041 -0.00087 -0.00046 2.88257 R92 2.05715 0.00003 0.00011 -0.00006 0.00005 2.05719 R93 2.62719 -0.00014 0.00015 -0.00032 -0.00016 2.62703 R94 2.05788 0.00003 -0.00003 0.00011 0.00008 2.05796 R95 2.63443 0.00023 0.00024 0.00017 0.00041 2.63485 R96 2.05421 -0.00003 0.00016 -0.00034 -0.00017 2.05404 R97 2.64747 0.00004 -0.00030 0.00044 0.00014 2.64761 R98 2.88626 0.00028 -0.00039 0.00096 0.00056 2.88683 R99 2.06036 -0.00036 0.00074 -0.00088 -0.00014 2.06022 R100 2.91078 0.00003 -0.00020 0.00011 -0.00009 2.91069 R101 2.91445 0.00005 0.00042 -0.00038 0.00004 2.91448 R102 2.07662 -0.00016 0.00000 -0.00020 -0.00019 2.07643 R103 2.07580 -0.00005 -0.00009 0.00006 -0.00004 2.07577 R104 2.06797 0.00030 0.00008 0.00035 0.00043 2.06840 R105 2.07532 0.00017 0.00039 -0.00007 0.00032 2.07563 R106 2.07608 0.00010 0.00008 0.00007 0.00015 2.07623 R107 2.07564 -0.00009 0.00014 -0.00032 -0.00018 2.07546 R108 2.07755 0.00035 0.00044 -0.00015 0.00029 2.07784 R109 2.91892 -0.00028 -0.00031 0.00017 -0.00014 2.91877 R110 2.90684 -0.00003 -0.00004 -0.00021 -0.00025 2.90659 R111 2.07655 -0.00013 0.00010 -0.00014 -0.00004 2.07651 R112 2.07674 -0.00004 -0.00006 0.00004 -0.00003 2.07672 R113 2.07533 -0.00044 0.00005 -0.00028 -0.00023 2.07510 R114 2.07481 -0.00011 -0.00012 0.00006 -0.00006 2.07475 R115 2.07475 -0.00011 -0.00011 0.00001 -0.00010 2.07465 R116 2.07620 -0.00006 -0.00007 -0.00010 -0.00017 2.07603 R117 2.07591 -0.00006 -0.00018 0.00009 -0.00009 2.07582 R118 2.06822 0.00034 -0.00009 0.00019 0.00010 2.06832 R119 2.07638 -0.00012 0.00002 -0.00009 -0.00007 2.07631 R120 2.07431 0.00000 0.00007 -0.00003 0.00004 2.07436 R121 2.07662 0.00002 0.00005 -0.00001 0.00004 2.07665 R122 2.07474 0.00016 0.00006 0.00004 0.00010 2.07484 A1 1.94899 0.00256 0.01174 0.00016 0.01191 1.96089 A2 1.62620 -0.00032 0.00024 0.00147 0.00170 1.62789 A3 1.74760 -0.00091 -0.00523 -0.00009 -0.00533 1.74226 A4 1.97545 0.00105 0.00420 0.00098 0.00518 1.98063 A5 1.62218 0.00084 0.00166 0.00376 0.00541 1.62759 A6 1.71797 -0.00090 -0.00051 -0.00157 -0.00209 1.71588 A7 1.83264 -0.00134 -0.02014 0.00126 -0.01888 1.81376 A8 2.13911 0.00134 0.00342 0.00142 0.00484 2.14395 A9 2.05608 -0.00077 -0.00435 -0.00088 -0.00523 2.05086 A10 2.08791 -0.00058 0.00094 -0.00056 0.00037 2.08829 A11 2.07393 0.00026 0.00022 -0.00036 -0.00014 2.07379 A12 2.16689 0.00045 -0.00204 0.00239 0.00036 2.16725 A13 2.04237 -0.00070 0.00182 -0.00204 -0.00022 2.04215 A14 2.07290 0.00001 0.00052 -0.00016 0.00036 2.07325 A15 2.12102 0.00022 -0.00060 0.00076 0.00015 2.12117 A16 2.08918 -0.00022 0.00007 -0.00055 -0.00049 2.08870 A17 2.10190 -0.00007 -0.00026 -0.00014 -0.00040 2.10149 A18 2.07926 -0.00005 0.00059 -0.00021 0.00038 2.07964 A19 2.10149 0.00012 -0.00028 0.00034 0.00007 2.10155 A20 2.09161 -0.00023 -0.00095 0.00078 -0.00017 2.09144 A21 2.11992 0.00019 0.00000 -0.00018 -0.00018 2.11975 A22 2.07162 0.00004 0.00096 -0.00062 0.00034 2.07197 A23 2.07592 -0.00002 -0.00076 0.00077 0.00001 2.07593 A24 2.17190 -0.00019 -0.00234 0.00171 -0.00063 2.17128 A25 2.03402 0.00020 0.00319 -0.00254 0.00065 2.03467 A26 1.90443 -0.00035 -0.00284 0.00125 -0.00160 1.90283 A27 1.95628 0.00040 -0.00101 0.00057 -0.00043 1.95585 A28 1.93917 0.00008 0.00389 -0.00239 0.00151 1.94067 A29 1.84858 0.00019 0.00155 -0.00134 0.00022 1.84880 A30 1.87467 0.00047 -0.00124 0.00377 0.00252 1.87719 A31 1.93641 -0.00077 -0.00059 -0.00158 -0.00216 1.93425 A32 1.94599 0.00013 -0.00114 0.00133 0.00019 1.94619 A33 1.91318 -0.00007 0.00059 -0.00080 -0.00021 1.91297 A34 1.93438 0.00000 0.00050 -0.00030 0.00021 1.93459 A35 1.88634 -0.00007 -0.00020 -0.00026 -0.00046 1.88588 A36 1.88784 -0.00002 -0.00026 0.00042 0.00016 1.88800 A37 1.89470 0.00003 0.00052 -0.00042 0.00010 1.89480 A38 1.93656 0.00064 0.00124 0.00148 0.00272 1.93928 A39 1.93023 -0.00020 -0.00201 0.00093 -0.00108 1.92914 A40 1.92559 -0.00022 0.00043 -0.00122 -0.00078 1.92480 A41 1.88628 -0.00005 0.00080 -0.00037 0.00043 1.88672 A42 1.88639 -0.00026 0.00044 -0.00102 -0.00057 1.88581 A43 1.89751 0.00008 -0.00090 0.00016 -0.00074 1.89677 A44 1.90163 -0.00018 0.00040 0.00087 0.00127 1.90290 A45 1.96258 0.00065 -0.00040 -0.00021 -0.00061 1.96197 A46 1.93129 0.00003 0.00023 -0.00053 -0.00030 1.93100 A47 1.87232 0.00024 0.00021 0.00098 0.00119 1.87351 A48 1.85277 0.00008 0.00166 -0.00183 -0.00016 1.85261 A49 1.93859 -0.00084 -0.00193 0.00068 -0.00126 1.93733 A50 1.92991 -0.00003 -0.00044 -0.00008 -0.00052 1.92939 A51 1.92090 -0.00004 -0.00081 0.00095 0.00014 1.92104 A52 1.93520 0.00048 0.00191 -0.00064 0.00126 1.93646 A53 1.88650 -0.00005 -0.00039 0.00019 -0.00021 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-0.97768 D281 -3.06595 -0.00005 -0.01236 0.01267 0.00031 -3.06564 D282 -0.98228 0.00024 0.00896 -0.00330 0.00567 -0.97661 D283 -3.07702 0.00025 0.00746 -0.00165 0.00580 -3.07122 D284 1.11666 0.00021 0.00803 -0.00288 0.00515 1.12181 D285 1.09036 -0.00009 0.00858 -0.00584 0.00274 1.09310 D286 -1.00439 -0.00009 0.00707 -0.00419 0.00288 -1.00151 D287 -3.09389 -0.00013 0.00765 -0.00542 0.00223 -3.09166 D288 3.11267 -0.00009 0.00988 -0.00658 0.00330 3.11597 D289 1.01793 -0.00008 0.00837 -0.00494 0.00343 1.02136 D290 -1.07158 -0.00012 0.00895 -0.00616 0.00278 -1.06879 D291 -1.10694 -0.00011 -0.00671 0.00186 -0.00484 -1.11178 D292 3.08273 -0.00015 -0.00601 0.00100 -0.00501 3.07772 D293 0.97692 -0.00010 -0.00597 0.00136 -0.00461 0.97231 D294 3.13775 0.00005 -0.00454 0.00082 -0.00373 3.13402 D295 1.04423 0.00001 -0.00385 -0.00005 -0.00390 1.04033 D296 -1.06158 0.00006 -0.00381 0.00032 -0.00349 -1.06508 D297 1.11623 0.00004 -0.00701 0.00273 -0.00428 1.11196 D298 -0.97728 0.00000 -0.00631 0.00187 -0.00444 -0.98173 D299 -3.08309 0.00004 -0.00627 0.00223 -0.00404 -3.08714 D300 -0.89399 0.00009 -0.00685 0.00229 -0.00457 -0.89856 D301 -2.98994 0.00011 -0.00697 0.00220 -0.00478 -2.99471 D302 1.21982 0.00010 -0.00656 0.00202 -0.00454 1.21528 D303 1.19084 -0.00012 -0.00918 0.00393 -0.00525 1.18560 D304 -0.90510 -0.00009 -0.00930 0.00384 -0.00546 -0.91056 D305 -2.97853 -0.00011 -0.00889 0.00366 -0.00522 -2.98375 D306 -3.06487 -0.00010 -0.00753 0.00298 -0.00455 -3.06942 D307 1.12236 -0.00008 -0.00764 0.00288 -0.00476 1.11761 D308 -0.95106 -0.00009 -0.00723 0.00271 -0.00452 -0.95559 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.424545 0.001800 NO RMS Displacement 0.083741 0.001200 NO Predicted change in Energy=-3.645260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 04:08:26 2017, MaxMem= 2147483648 cpu: 8.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.88D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.962369 -0.298796 0.858543 2 33 0 -1.948540 0.053838 0.824008 3 32 0 -0.021063 -0.385807 -0.671962 4 6 0 3.394416 -1.605520 0.328745 5 6 0 3.108755 -2.856393 -0.276420 6 6 0 4.174337 -3.642512 -0.739846 7 1 0 3.952772 -4.584734 -1.238113 8 6 0 5.498819 -3.250733 -0.563587 9 1 0 6.311637 -3.872253 -0.936103 10 6 0 5.771600 -2.075647 0.130004 11 1 0 6.803744 -1.789254 0.325510 12 6 0 4.742318 -1.246373 0.597565 13 6 0 1.702649 -3.417901 -0.460390 14 1 0 0.989081 -2.773520 0.065362 15 6 0 1.551329 -4.817198 0.167671 16 1 0 2.189568 -5.555608 -0.335681 17 1 0 0.509042 -5.150681 0.077665 18 1 0 1.821846 -4.799237 1.231189 19 6 0 1.301320 -3.438853 -1.948379 20 1 0 1.383047 -2.439029 -2.394062 21 1 0 0.263371 -3.779646 -2.062681 22 1 0 1.958325 -4.117021 -2.510645 23 6 0 5.163774 -0.038746 1.433513 24 1 0 4.270232 0.489096 1.772021 25 6 0 6.012431 0.963769 0.630367 26 1 0 6.949977 0.496584 0.298685 27 1 0 6.266088 1.829650 1.256751 28 1 0 5.467828 1.320919 -0.249785 29 6 0 5.904076 -0.492346 2.710286 30 1 0 5.288915 -1.190527 3.292635 31 1 0 6.135640 0.379825 3.337259 32 1 0 6.848983 -0.994832 2.463465 33 6 0 2.691332 1.373706 0.006963 34 6 0 3.011600 1.456203 -1.371513 35 6 0 3.406287 2.696253 -1.896496 36 1 0 3.658033 2.762532 -2.953526 37 6 0 3.476357 3.836410 -1.099999 38 1 0 3.772633 4.790787 -1.532575 39 6 0 3.177053 3.743220 0.256967 40 1 0 3.246940 4.629739 0.884314 41 6 0 2.800318 2.522226 0.833325 42 6 0 2.981889 0.272629 -2.335745 43 1 0 2.585266 -0.599496 -1.811829 44 6 0 4.403801 -0.103673 -2.798766 45 1 0 4.873298 0.734073 -3.332801 46 1 0 4.358854 -0.964238 -3.480212 47 1 0 5.032257 -0.372315 -1.943663 48 6 0 2.067969 0.533494 -3.548590 49 1 0 1.052543 0.793296 -3.227466 50 1 0 2.016339 -0.366831 -4.176236 51 1 0 2.452946 1.355196 -4.167677 52 6 0 2.512083 2.491112 2.333581 53 1 0 2.553862 1.443535 2.660126 54 6 0 1.088685 2.994032 2.637221 55 1 0 0.975441 4.041175 2.329848 56 1 0 0.880418 2.922355 3.713744 57 1 0 0.339774 2.399879 2.098857 58 6 0 3.561135 3.253741 3.164456 59 1 0 4.576560 2.917391 2.919798 60 1 0 3.382923 3.082257 4.234436 61 1 0 3.506173 4.336179 2.988023 62 6 0 -3.042397 1.652567 0.274438 63 6 0 -2.506951 2.773882 -0.409538 64 6 0 -3.387997 3.761774 -0.875432 65 1 0 -2.984332 4.607075 -1.429690 66 6 0 -4.757045 3.691169 -0.633181 67 1 0 -5.423379 4.464263 -1.013006 68 6 0 -5.258719 2.642636 0.132280 69 1 0 -6.319220 2.610096 0.375873 70 6 0 -4.422616 1.622540 0.608747 71 6 0 -1.017900 2.993094 -0.661667 72 1 0 -0.450683 2.245664 -0.096500 73 6 0 -0.544027 4.370781 -0.158729 74 1 0 -0.984964 5.183782 -0.750598 75 1 0 0.547652 4.432546 -0.251010 76 1 0 -0.820282 4.521622 0.891686 77 6 0 -0.653281 2.821591 -2.149022 78 1 0 -0.958874 1.837754 -2.524250 79 1 0 0.431623 2.915312 -2.282105 80 1 0 -1.154532 3.590980 -2.753074 81 6 0 -5.059458 0.581591 1.532082 82 1 0 -4.290252 -0.127443 1.854619 83 6 0 -3.083148 -1.382105 -0.026035 84 6 0 -3.509721 -1.309755 -1.374132 85 6 0 -4.351827 -2.319323 -1.868133 86 1 0 -4.691629 -2.258783 -2.900587 87 6 0 -4.751103 -3.387294 -1.072789 88 1 0 -5.408743 -4.156531 -1.474985 89 6 0 -4.296197 -3.470968 0.242557 90 1 0 -4.601831 -4.313987 0.856860 91 6 0 -3.463035 -2.483955 0.785328 92 6 0 -3.091608 -0.224370 -2.361014 93 1 0 -2.441441 0.484843 -1.848297 94 6 0 -4.293188 0.582629 -2.887686 95 1 0 -4.996884 -0.067062 -3.426267 96 1 0 -3.944378 1.358300 -3.582853 97 1 0 -4.824260 1.071475 -2.064864 98 6 0 -2.279736 -0.824317 -3.527012 99 1 0 -1.407742 -1.378393 -3.154106 100 1 0 -1.925813 -0.022127 -4.189093 101 1 0 -2.893359 -1.514549 -4.121390 102 6 0 -2.935754 -2.646315 2.209866 103 1 0 -2.855110 -1.644665 2.656175 104 6 0 -1.511558 -3.242407 2.165490 105 1 0 -1.541762 -4.251702 1.732057 106 1 0 -1.084917 -3.308413 3.176090 107 1 0 -0.846325 -2.626716 1.545652 108 6 0 -3.838363 -3.472250 3.142007 109 1 0 -4.872068 -3.102661 3.125861 110 1 0 -3.459038 -3.408420 4.170271 111 1 0 -3.847222 -4.534079 2.860346 112 6 0 -6.169410 -0.227124 0.836381 113 1 0 -6.596153 -0.958112 1.536518 114 1 0 -5.778837 -0.767050 -0.031880 115 1 0 -6.979202 0.436194 0.502519 116 6 0 -5.591082 1.256327 2.815013 117 1 0 -4.793131 1.809564 3.327019 118 1 0 -5.990095 0.495723 3.500496 119 1 0 -6.398797 1.961920 2.579957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759699 0.0415568 0.0353442 Leave Link 202 at Sun Oct 8 04:08:27 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10950.5035829143 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3357883001 Hartrees. Nuclear repulsion after empirical dispersion term = 10950.1677946142 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 04:08:27 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.82D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8739558892 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 04:16:00 2017, MaxMem= 2147483648 cpu: 3605.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 04:16:01 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003857 0.002238 -0.004233 Ang= 0.70 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25713243092 Leave Link 401 at Sun Oct 8 04:16:45 2017, MaxMem= 2147483648 cpu: 356.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.20957907192 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.20957907192 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 Gap= 0.414 Goal= None Shift= 0.000 GapD= 0.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.65D-05 MaxDP=9.99D-03 OVMax= 1.74D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.65D-05 CP: 1.00D+00 E= -8421.22559798160 Delta-E= -0.016018909686 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22559798160 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 4.34D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.124D-01 0.988D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.124D-01 0.988D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=1.34D-02 DE=-1.60D-02 OVMax= 1.47D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 9.60D-01 E= -8421.22454531860 Delta-E= 0.001052663007 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22559798160 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-03 BMatP= 5.70D-04 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: -0.173D-02 0.732D+00 0.270D+00 Coeff-En: 0.000D+00 0.813D+00 0.187D+00 Coeff: -0.550D-03 0.787D+00 0.214D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=8.30D-03 DE= 1.05D-03 OVMax= 1.01D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.83D-06 CP: 1.00D+00 9.79D-01 4.48D-01 E= -8421.22573086216 Delta-E= -0.001185543559 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22573086216 IErMin= 4 ErrMin= 8.63D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 5.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.411D+00 0.596D-01 0.531D+00 Coeff: -0.150D-02 0.411D+00 0.596D-01 0.531D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.88D-03 DE=-1.19D-03 OVMax= 2.60D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 9.88D-01 3.06D-01 8.16D-01 E= -8421.22577327926 Delta-E= -0.000042417108 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22577327926 IErMin= 5 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03 0.196D+00 0.625D-02 0.386D+00 0.412D+00 Coeff: -0.805D-03 0.196D+00 0.625D-02 0.386D+00 0.412D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.59D-04 DE=-4.24D-05 OVMax= 1.89D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -8421.22749342871 Delta-E= -0.001720149441 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22749342871 IErMin= 1 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.59D-04 DE=-1.72D-03 OVMax= 4.06D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -8421.22749233605 Delta-E= 0.000001092660 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22749342871 IErMin= 1 ErrMin= 4.10D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 4.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D+00 0.551D+00 Coeff: 0.449D+00 0.551D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.34D-06 MaxDP=1.68D-03 DE= 1.09D-06 OVMax= 1.04D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 7.33D-06 CP: 1.00D+00 9.83D-01 E= -8421.22746837337 Delta-E= 0.000023962675 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22749342871 IErMin= 1 ErrMin= 4.10D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 3.47D-05 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: 0.387D-01 0.616D+00 0.346D+00 Coeff-En: 0.000D+00 0.677D+00 0.323D+00 Coeff: 0.192D-01 0.646D+00 0.334D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.10D-03 DE= 2.40D-05 OVMax= 6.72D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.01D+00 3.88D-01 E= -8421.22750242030 Delta-E= -0.000034046927 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22750242030 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 3.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.429D+00 0.217D+00 0.356D+00 Coeff: -0.171D-02 0.429D+00 0.217D+00 0.356D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=2.43D-04 DE=-3.40D-05 OVMax= 4.08D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.55D-07 CP: 1.00D+00 1.02D+00 3.71D-01 6.04D-01 E= -8421.22750331973 Delta-E= -0.000000899436 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22750331973 IErMin= 5 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-02 0.235D+00 0.116D+00 0.255D+00 0.399D+00 Coeff: -0.523D-02 0.235D+00 0.116D+00 0.255D+00 0.399D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.39D-05 DE=-8.99D-07 OVMax= 9.59D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.02D+00 3.67D-01 6.17D-01 7.54D-01 E= -8421.22750339723 Delta-E= -0.000000077493 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22750339723 IErMin= 6 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.823D-01 0.385D-01 0.114D+00 0.284D+00 0.484D+00 Coeff: -0.275D-02 0.823D-01 0.385D-01 0.114D+00 0.284D+00 0.484D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=2.97D-05 DE=-7.75D-08 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.63D-08 CP: 1.00D+00 1.02D+00 3.68D-01 6.25D-01 7.59D-01 CP: 8.00D-01 E= -8421.22750340539 Delta-E= -0.000000008164 Rises=F Damp=F DIIS: error= 9.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22750340539 IErMin= 7 ErrMin= 9.57D-07 ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.123D-01 0.419D-02 0.316D-01 0.128D+00 0.371D+00 Coeff-Com: 0.454D+00 Coeff: -0.986D-03 0.123D-01 0.419D-02 0.316D-01 0.128D+00 0.371D+00 Coeff: 0.454D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=1.54D-05 DE=-8.16D-09 OVMax= 1.82D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.02D+00 3.68D-01 6.24D-01 7.87D-01 CP: 8.95D-01 7.92D-01 E= -8421.22750340789 Delta-E= -0.000000002496 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22750340789 IErMin= 8 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 9.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03-0.484D-02-0.348D-02 0.302D-02 0.373D-01 0.163D+00 Coeff-Com: 0.285D+00 0.520D+00 Coeff: -0.205D-03-0.484D-02-0.348D-02 0.302D-02 0.373D-01 0.163D+00 Coeff: 0.285D+00 0.520D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.39D-06 DE=-2.50D-09 OVMax= 6.15D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.02D+00 3.68D-01 6.29D-01 7.95D-01 CP: 9.09D-01 8.49D-01 9.16D-01 E= -8421.22750340781 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22750340789 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 9.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-04-0.621D-02-0.357D-02-0.454D-02-0.852D-03 0.394D-01 Coeff-Com: 0.112D+00 0.376D+00 0.488D+00 Coeff: 0.433D-04-0.621D-02-0.357D-02-0.454D-02-0.852D-03 0.394D-01 Coeff: 0.112D+00 0.376D+00 0.488D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=1.12D-06 DE= 7.28D-11 OVMax= 3.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.29D-09 CP: 1.00D+00 1.02D+00 3.68D-01 6.31D-01 7.99D-01 CP: 9.19D-01 8.71D-01 9.91D-01 8.83D-01 E= -8421.22750340829 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22750340829 IErMin=10 ErrMin= 9.04D-08 ErrMax= 9.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-04-0.330D-02-0.177D-02-0.413D-02-0.107D-01-0.135D-01 Coeff-Com: 0.879D-02 0.143D+00 0.360D+00 0.522D+00 Coeff: 0.865D-04-0.330D-02-0.177D-02-0.413D-02-0.107D-01-0.135D-01 Coeff: 0.879D-02 0.143D+00 0.360D+00 0.522D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=5.87D-07 DE=-4.73D-10 OVMax= 1.55D-06 SCF Done: E(UB97D) = -8421.22750341 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403782949330D+03 PE=-4.190749064093D+04 EE= 1.413231239358D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 04:32:56 2017, MaxMem= 2147483648 cpu: 7651.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 04:32:58 2017, MaxMem= 2147483648 cpu: 15.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 04:32:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 04:34:55 2017, MaxMem= 2147483648 cpu: 930.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.56430134D-01 3.33530143D-02-9.25558764D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000064164 0.000094877 0.000044776 2 33 -0.000152402 0.000060937 0.000124821 3 32 -0.000675659 0.000209812 -0.000279408 4 6 0.000277713 0.000168974 -0.000153934 5 6 -0.000210895 -0.000192172 0.000215536 6 6 -0.000205243 -0.000058424 -0.000010120 7 1 -0.000050381 -0.000020508 0.000030580 8 6 0.000095937 0.000266885 -0.000053968 9 1 0.000025869 0.000052869 -0.000030704 10 6 -0.000129270 0.000071309 -0.000039403 11 1 0.000132971 0.000151603 -0.000161280 12 6 -0.000418348 0.000164259 0.000352546 13 6 0.000378972 -0.000315705 -0.000151888 14 1 0.000093457 -0.000097554 -0.000061163 15 6 -0.000202737 0.000205603 0.000063931 16 1 0.000072449 -0.000024550 0.000004077 17 1 0.000032510 0.000028032 0.000001144 18 1 -0.000036504 -0.000009627 -0.000013677 19 6 0.000110076 -0.000212278 0.000093931 20 1 0.000037401 -0.000118819 -0.000023028 21 1 -0.000037854 0.000089573 0.000076080 22 1 0.000070799 0.000014994 -0.000016027 23 6 0.000033892 -0.000099194 0.000032493 24 1 0.000193649 -0.000040999 0.000104597 25 6 0.000112340 0.000037721 0.000033880 26 1 0.000020121 -0.000088599 -0.000066811 27 1 -0.000084058 -0.000007293 -0.000002456 28 1 -0.000066281 -0.000135400 0.000245231 29 6 -0.000014435 -0.000067885 -0.000050460 30 1 0.000014338 -0.000039461 -0.000003560 31 1 -0.000016191 -0.000016381 0.000045850 32 1 0.000112857 -0.000058934 -0.000049030 33 6 0.000290725 -0.000757243 0.000971928 34 6 -0.000233902 0.000561820 -0.000273213 35 6 0.000223614 -0.000067819 -0.000082945 36 1 -0.000108404 0.000002795 0.000087172 37 6 -0.000216513 0.000125009 -0.000039394 38 1 0.000029586 -0.000024226 -0.000022933 39 6 -0.000272789 -0.000163446 -0.000067167 40 1 0.000011525 0.000177687 -0.000282202 41 6 0.000618367 0.000022463 -0.000397272 42 6 -0.000077536 0.000179031 -0.000200703 43 1 0.000211302 -0.000267717 -0.000363058 44 6 -0.000092944 -0.000003517 0.000064143 45 1 0.000094621 0.000002559 -0.000011948 46 1 -0.000017573 -0.000054842 0.000086958 47 1 -0.000036730 -0.000045502 -0.000217200 48 6 0.000025595 0.000115430 -0.000190640 49 1 0.000002951 0.000161416 0.000157405 50 1 -0.000107177 -0.000027841 -0.000000082 51 1 0.000056708 0.000066459 -0.000033930 52 6 -0.000676466 0.000596212 -0.000075044 53 1 -0.000060655 0.000043213 0.000156635 54 6 0.000208487 0.000076904 0.000213902 55 1 -0.000212014 -0.000072033 -0.000080296 56 1 0.000094768 0.000033312 0.000005624 57 1 -0.000096370 0.000208725 -0.000114524 58 6 0.000292780 -0.000062118 0.000213329 59 1 -0.000087016 -0.000038239 -0.000058781 60 1 0.000075969 0.000028568 -0.000042340 61 1 -0.000133632 -0.000082023 0.000122483 62 6 -0.000001499 -0.000354667 -0.000030759 63 6 0.000408451 0.000084496 0.000222999 64 6 -0.000035790 -0.000016614 -0.000208580 65 1 -0.000140513 -0.000006873 0.000008075 66 6 -0.000087293 -0.000091653 -0.000011176 67 1 -0.000020981 0.000003043 0.000035268 68 6 -0.000057085 0.000156841 0.000103298 69 1 0.000024492 0.000020274 -0.000022908 70 6 -0.000132223 0.000043496 0.000413547 71 6 0.000001388 0.000294656 -0.000459055 72 1 -0.000068237 0.000115295 -0.000034647 73 6 -0.000160288 -0.000216612 -0.000146391 74 1 0.000189751 0.000046622 -0.000034351 75 1 0.000251197 -0.000053281 0.000219502 76 1 -0.000110974 -0.000088281 -0.000092022 77 6 0.000318603 -0.000061389 0.000337435 78 1 -0.000077108 -0.000013483 0.000079303 79 1 0.000102376 -0.000233182 0.000043168 80 1 -0.000024762 0.000004442 -0.000044064 81 6 0.000076400 0.000047738 -0.000021870 82 1 0.000245297 -0.000124970 -0.000213039 83 6 0.000231531 -0.000049044 0.000110721 84 6 0.000072406 -0.000249401 0.000028666 85 6 0.000019324 0.000312738 -0.000080608 86 1 0.000020122 0.000017506 -0.000030609 87 6 -0.000064179 -0.000167980 -0.000016005 88 1 0.000018433 0.000014063 0.000039358 89 6 -0.000100743 -0.000156952 0.000097403 90 1 -0.000043845 0.000061741 0.000009675 91 6 0.000264921 0.000192436 0.000114672 92 6 0.000218842 -0.000132621 -0.000110439 93 1 0.000003359 0.000008097 -0.000193775 94 6 -0.000072104 -0.000039984 -0.000047460 95 1 -0.000031296 0.000006514 0.000045863 96 1 -0.000010721 0.000037862 0.000009074 97 1 0.000038292 0.000026533 0.000067695 98 6 -0.000140530 -0.000011004 0.000136161 99 1 -0.000157987 -0.000013558 0.000148713 100 1 0.000012542 -0.000020207 -0.000067177 101 1 0.000017576 0.000017172 -0.000003598 102 6 -0.000188081 0.000115208 0.000057780 103 1 0.000163206 -0.000330661 -0.000155922 104 6 -0.000183159 0.000114470 0.000036713 105 1 -0.000024263 -0.000020685 -0.000005592 106 1 0.000021397 -0.000035039 -0.000007051 107 1 -0.000174938 0.000055922 0.000029862 108 6 -0.000037165 0.000084455 -0.000014198 109 1 -0.000058158 0.000029075 0.000081443 110 1 -0.000000966 -0.000057344 -0.000098762 111 1 0.000094163 0.000001761 -0.000064966 112 6 -0.000073372 0.000002631 -0.000054635 113 1 -0.000002209 -0.000010682 -0.000012243 114 1 0.000028647 -0.000035458 -0.000043854 115 1 0.000032510 -0.000013517 0.000025574 116 6 0.000012549 -0.000059203 -0.000076239 117 1 0.000011172 0.000015205 0.000032620 118 1 -0.000022831 -0.000023520 0.000022920 119 1 0.000017822 0.000008875 0.000016027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971928 RMS 0.000164284 Leave Link 716 at Sun Oct 8 04:34:55 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856338 RMS 0.000270092 Search for a local minimum. Step number 78 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27009D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 DE= -2.69D-04 DEPred=-3.65D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.1892D-01 5.6684D-01 Trust test= 7.38D-01 RLast= 1.89D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 ITU= 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00164 0.00207 0.00213 0.00219 0.00229 Eigenvalues --- 0.00231 0.00234 0.00234 0.00237 0.00238 Eigenvalues --- 0.00249 0.00252 0.00253 0.00272 0.00277 Eigenvalues --- 0.00323 0.00381 0.00523 0.00652 0.00751 Eigenvalues --- 0.00817 0.00856 0.00978 0.01107 0.01187 Eigenvalues --- 0.01234 0.01264 0.01345 0.01360 0.01383 Eigenvalues --- 0.01406 0.01531 0.01784 0.01982 0.02005 Eigenvalues --- 0.02032 0.02080 0.02091 0.02108 0.02115 Eigenvalues --- 0.02120 0.02132 0.02139 0.02142 0.02155 Eigenvalues --- 0.02162 0.02169 0.02178 0.02188 0.02189 Eigenvalues --- 0.02196 0.02205 0.02267 0.02292 0.02510 Eigenvalues --- 0.02610 0.03052 0.03210 0.03290 0.03547 Eigenvalues --- 0.03704 0.03757 0.03774 0.03883 0.03911 Eigenvalues --- 0.03970 0.04038 0.04143 0.04658 0.04814 Eigenvalues --- 0.04873 0.04888 0.04940 0.04954 0.04982 Eigenvalues --- 0.05027 0.05167 0.05206 0.05319 0.05333 Eigenvalues --- 0.05358 0.05378 0.05405 0.05409 0.05416 Eigenvalues --- 0.05434 0.05444 0.05445 0.05451 0.05454 Eigenvalues --- 0.05462 0.05470 0.05471 0.05484 0.05510 Eigenvalues --- 0.05524 0.05535 0.05541 0.05542 0.05550 Eigenvalues --- 0.05556 0.05559 0.05569 0.05574 0.05581 Eigenvalues --- 0.05584 0.05590 0.05607 0.05620 0.05645 Eigenvalues --- 0.05653 0.05714 0.05727 0.05785 0.05816 Eigenvalues --- 0.05906 0.06073 0.06145 0.07064 0.07487 Eigenvalues --- 0.07902 0.08429 0.08989 0.10734 0.11678 Eigenvalues --- 0.12599 0.13255 0.14041 0.14568 0.14872 Eigenvalues --- 0.15067 0.15216 0.15395 0.15499 0.15697 Eigenvalues --- 0.15725 0.15898 0.15910 0.15934 0.15971 Eigenvalues --- 0.15975 0.15977 0.15980 0.15990 0.15992 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16004 0.16004 0.16005 0.16006 Eigenvalues --- 0.16008 0.16011 0.16013 0.16019 0.16022 Eigenvalues --- 0.16026 0.16030 0.16038 0.16042 0.16050 Eigenvalues --- 0.16064 0.16070 0.16080 0.16082 0.16090 Eigenvalues --- 0.16094 0.16134 0.16169 0.16216 0.16236 Eigenvalues --- 0.16270 0.16310 0.16372 0.16427 0.16544 Eigenvalues --- 0.16747 0.16983 0.17272 0.17324 0.17714 Eigenvalues --- 0.17981 0.18159 0.18396 0.18495 0.18677 Eigenvalues --- 0.18933 0.19287 0.19605 0.19928 0.20644 Eigenvalues --- 0.20861 0.21830 0.22023 0.22157 0.22207 Eigenvalues --- 0.22242 0.23214 0.23506 0.23629 0.23804 Eigenvalues --- 0.24153 0.24711 0.24812 0.24889 0.25072 Eigenvalues --- 0.25127 0.26043 0.26542 0.26943 0.27514 Eigenvalues --- 0.28034 0.28141 0.28228 0.28275 0.28302 Eigenvalues --- 0.28374 0.28394 0.28415 0.28440 0.28479 Eigenvalues --- 0.28524 0.28599 0.28667 0.28727 0.28795 Eigenvalues --- 0.28916 0.29444 0.29641 0.29781 0.30294 Eigenvalues --- 0.30728 0.30882 0.31458 0.31692 0.32479 Eigenvalues --- 0.33111 0.33385 0.33586 0.33704 0.33768 Eigenvalues --- 0.33785 0.33788 0.33791 0.33793 0.33800 Eigenvalues --- 0.33808 0.33814 0.33820 0.33823 0.33836 Eigenvalues --- 0.33842 0.33848 0.33857 0.33872 0.33877 Eigenvalues --- 0.33885 0.33889 0.33894 0.33898 0.33901 Eigenvalues --- 0.33910 0.33914 0.33921 0.33924 0.33933 Eigenvalues --- 0.33937 0.33950 0.33957 0.33968 0.33994 Eigenvalues --- 0.34018 0.34032 0.34041 0.34053 0.34091 Eigenvalues --- 0.34136 0.34165 0.34215 0.34231 0.34261 Eigenvalues --- 0.34291 0.34322 0.34423 0.34463 0.34488 Eigenvalues --- 0.34535 0.34619 0.34702 0.34869 0.34916 Eigenvalues --- 0.34918 0.34920 0.34921 0.34949 0.34975 Eigenvalues --- 0.34994 0.35017 0.35048 0.35103 0.35222 Eigenvalues --- 0.35273 0.35496 0.35835 0.36176 0.36752 Eigenvalues --- 0.37517 0.38788 0.39283 0.39888 0.40287 Eigenvalues --- 0.42234 0.42748 0.42809 0.43593 0.43991 Eigenvalues --- 0.44621 0.45179 0.45264 0.45442 0.45519 Eigenvalues --- 0.45580 0.45627 0.45767 0.46428 0.46631 Eigenvalues --- 0.46673 0.47068 0.47409 0.51587 0.58255 Eigenvalues --- 0.68372 0.77219 0.87213 0.99603 1.12771 Eigenvalues --- 2.04048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-6.14653150D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.35D-05 SmlDif= 1.00D-05 RMS Error= 0.4411758752D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70816 0.09351 0.04678 -0.06804 0.21960 Iteration 1 RMS(Cart)= 0.02989996 RMS(Int)= 0.00008546 Iteration 2 RMS(Cart)= 0.00023752 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000217 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73715 -0.00022 0.00027 -0.00090 -0.00063 4.73653 R2 3.79782 -0.00059 -0.00161 -0.00041 -0.00202 3.79580 R3 3.80480 -0.00045 -0.00201 0.00271 0.00070 3.80550 R4 4.68499 0.00044 0.00526 0.00167 0.00693 4.69192 R5 3.80511 0.00084 -0.00009 0.00135 0.00126 3.80637 R6 3.81324 -0.00020 -0.00161 0.00087 -0.00073 3.81251 R7 2.68082 -0.00080 -0.00039 -0.00036 -0.00075 2.68007 R8 2.68453 0.00012 -0.00003 0.00035 0.00032 2.68485 R9 2.65115 0.00000 -0.00012 -0.00014 -0.00026 2.65089 R10 2.88223 0.00013 0.00034 -0.00030 0.00004 2.88227 R11 2.05724 -0.00003 -0.00009 0.00010 0.00001 2.05725 R12 2.63128 -0.00014 -0.00008 -0.00008 -0.00015 2.63112 R13 2.05774 0.00001 0.00002 -0.00003 -0.00001 2.05773 R14 2.62958 0.00035 0.00026 0.00006 0.00032 2.62990 R15 2.05760 -0.00021 -0.00024 0.00000 -0.00024 2.05736 R16 2.64948 0.00038 0.00028 0.00001 0.00029 2.64977 R17 2.88751 0.00060 0.00089 0.00033 0.00121 2.88872 R18 2.07080 0.00008 -0.00005 -0.00013 -0.00019 2.07061 R19 2.91250 0.00022 0.00060 0.00003 0.00064 2.91314 R20 2.91264 -0.00009 -0.00020 -0.00014 -0.00034 2.91230 R21 2.07523 -0.00007 -0.00007 0.00001 -0.00006 2.07516 R22 2.07498 0.00004 0.00010 -0.00004 0.00006 2.07504 R23 2.07403 0.00000 -0.00003 0.00004 0.00001 2.07404 R24 2.07436 0.00013 -0.00009 -0.00019 -0.00028 2.07408 R25 2.07573 0.00001 0.00006 -0.00008 -0.00002 2.07571 R26 2.07673 -0.00004 -0.00001 -0.00005 -0.00006 2.07667 R27 2.06285 0.00022 0.00064 0.00047 0.00111 2.06396 R28 2.90938 0.00005 0.00039 -0.00030 0.00009 2.90947 R29 2.91775 -0.00013 -0.00052 0.00031 -0.00021 2.91754 R30 2.07635 -0.00002 0.00004 -0.00010 -0.00006 2.07629 R31 2.07565 0.00001 0.00002 -0.00004 -0.00002 2.07562 R32 2.06907 -0.00020 -0.00019 -0.00002 -0.00020 2.06887 R33 2.07441 -0.00003 -0.00003 0.00000 -0.00003 2.07438 R34 2.07646 0.00004 0.00001 0.00004 0.00005 2.07651 R35 2.07549 -0.00011 -0.00022 0.00000 -0.00023 2.07526 R36 2.67886 0.00078 0.00058 0.00086 0.00144 2.68030 R37 2.68171 -0.00100 -0.00133 0.00004 -0.00129 2.68043 R38 2.65176 -0.00001 -0.00040 0.00020 -0.00020 2.65156 R39 2.88545 0.00052 0.00014 0.00009 0.00023 2.88568 R40 2.05718 -0.00007 -0.00005 0.00007 0.00002 2.05720 R41 2.63159 0.00000 0.00030 -0.00011 0.00020 2.63179 R42 2.05775 0.00003 -0.00001 0.00006 0.00005 2.05780 R43 2.63183 0.00014 -0.00028 0.00028 0.00000 2.63183 R44 2.05656 -0.00031 -0.00005 -0.00046 -0.00051 2.05605 R45 2.64895 0.00013 0.00016 0.00024 0.00040 2.64935 R46 2.88752 0.00035 0.00013 0.00068 0.00080 2.88833 R47 2.06353 -0.00037 -0.00057 -0.00042 -0.00100 2.06253 R48 2.91399 0.00008 0.00021 -0.00052 -0.00031 2.91369 R49 2.91183 0.00002 -0.00014 0.00009 -0.00005 2.91178 R50 2.07650 -0.00001 -0.00006 0.00014 0.00007 2.07657 R51 2.07609 -0.00010 -0.00017 0.00002 -0.00015 2.07594 R52 2.06865 -0.00015 -0.00001 -0.00037 -0.00037 2.06827 R53 2.07156 0.00006 0.00026 -0.00001 0.00025 2.07181 R54 2.07628 -0.00001 0.00003 -0.00001 0.00001 2.07630 R55 2.07584 -0.00004 -0.00003 -0.00014 -0.00017 2.07566 R56 2.07508 0.00010 0.00005 -0.00014 -0.00009 2.07499 R57 2.90993 0.00000 0.00030 0.00043 0.00073 2.91065 R58 2.91071 0.00015 0.00035 -0.00026 0.00008 2.91079 R59 2.07338 0.00001 0.00018 0.00021 0.00039 2.07377 R60 2.07648 0.00003 -0.00001 0.00006 0.00005 2.07652 R61 2.07330 0.00015 -0.00009 0.00041 0.00033 2.07363 R62 2.07361 0.00009 0.00013 -0.00014 0.00000 2.07360 R63 2.07528 -0.00002 -0.00001 0.00004 0.00003 2.07531 R64 2.07510 0.00002 0.00000 -0.00009 -0.00009 2.07502 R65 2.68040 0.00033 -0.00008 -0.00030 -0.00038 2.68002 R66 2.68425 0.00038 0.00004 0.00070 0.00074 2.68500 R67 2.65184 -0.00012 -0.00018 -0.00004 -0.00022 2.65162 R68 2.88386 -0.00029 -0.00011 -0.00068 -0.00079 2.88307 R69 2.05684 0.00002 0.00001 0.00007 0.00008 2.05692 R70 2.63070 -0.00030 -0.00006 -0.00035 -0.00041 2.63029 R71 2.05793 -0.00003 -0.00003 0.00000 -0.00003 2.05790 R72 2.63007 -0.00017 0.00006 0.00005 0.00010 2.63017 R73 2.05716 0.00002 0.00002 0.00003 0.00005 2.05721 R74 2.65012 -0.00015 -0.00003 -0.00001 -0.00005 2.65008 R75 2.89177 -0.00026 -0.00048 -0.00012 -0.00060 2.89117 R76 2.06992 0.00009 0.00017 -0.00001 0.00017 2.07009 R77 2.91258 0.00026 0.00080 0.00016 0.00097 2.91355 R78 2.91201 -0.00048 -0.00061 -0.00076 -0.00137 2.91064 R79 2.07501 0.00010 0.00016 0.00015 0.00031 2.07532 R80 2.07362 -0.00024 -0.00031 0.00006 -0.00025 2.07337 R81 2.07220 -0.00011 -0.00007 -0.00009 -0.00017 2.07203 R82 2.07192 -0.00005 0.00015 0.00014 0.00029 2.07221 R83 2.07312 -0.00002 0.00003 0.00006 0.00010 2.07322 R84 2.07706 0.00000 -0.00012 0.00007 -0.00005 2.07701 R85 2.06874 -0.00032 -0.00024 -0.00026 -0.00050 2.06825 R86 2.90920 0.00001 0.00016 -0.00023 -0.00007 2.90914 R87 2.91766 0.00001 0.00010 -0.00027 -0.00017 2.91748 R88 2.67552 0.00004 -0.00013 -0.00034 -0.00046 2.67506 R89 2.68361 -0.00004 -0.00050 0.00055 0.00006 2.68366 R90 2.65398 0.00028 0.00016 0.00023 0.00039 2.65436 R91 2.88257 0.00012 0.00047 -0.00007 0.00040 2.88297 R92 2.05719 0.00004 0.00006 0.00005 0.00011 2.05731 R93 2.62703 0.00000 0.00006 0.00012 0.00018 2.62721 R94 2.05796 0.00001 -0.00002 0.00001 -0.00001 2.05795 R95 2.63485 0.00003 0.00003 0.00018 0.00021 2.63506 R96 2.05404 0.00005 0.00010 0.00000 0.00009 2.05414 R97 2.64761 -0.00027 -0.00020 -0.00012 -0.00032 2.64729 R98 2.88683 0.00000 -0.00016 0.00033 0.00017 2.88700 R99 2.06022 -0.00010 0.00027 -0.00013 0.00014 2.06036 R100 2.91069 -0.00010 -0.00009 -0.00028 -0.00038 2.91031 R101 2.91448 0.00000 0.00020 -0.00007 0.00012 2.91461 R102 2.07643 -0.00003 0.00004 -0.00025 -0.00021 2.07622 R103 2.07577 -0.00003 -0.00006 0.00001 -0.00005 2.07572 R104 2.06840 0.00006 0.00005 0.00024 0.00029 2.06870 R105 2.07563 0.00019 0.00022 0.00015 0.00036 2.07600 R106 2.07623 0.00005 0.00004 0.00013 0.00018 2.07640 R107 2.07546 0.00002 0.00010 -0.00003 0.00007 2.07553 R108 2.07784 0.00025 0.00029 0.00026 0.00055 2.07839 R109 2.91877 0.00037 0.00020 0.00032 0.00051 2.91929 R110 2.90659 -0.00002 0.00010 -0.00060 -0.00050 2.90609 R111 2.07651 -0.00001 0.00007 -0.00015 -0.00008 2.07643 R112 2.07672 -0.00002 -0.00004 0.00001 -0.00003 2.07669 R113 2.07510 0.00002 0.00010 -0.00015 -0.00005 2.07505 R114 2.07475 -0.00006 -0.00008 -0.00017 -0.00025 2.07450 R115 2.07465 -0.00009 -0.00008 -0.00006 -0.00013 2.07451 R116 2.07603 0.00000 0.00000 -0.00002 -0.00002 2.07601 R117 2.07582 -0.00002 -0.00004 -0.00012 -0.00016 2.07566 R118 2.06832 0.00001 -0.00001 -0.00015 -0.00017 2.06815 R119 2.07631 0.00003 0.00002 0.00002 0.00004 2.07635 R120 2.07436 -0.00001 0.00004 -0.00009 -0.00004 2.07431 R121 2.07665 -0.00001 0.00000 0.00000 0.00000 2.07665 R122 2.07484 0.00001 0.00001 0.00005 0.00006 2.07491 A1 1.96089 -0.00034 0.00418 -0.00119 0.00300 1.96389 A2 1.62789 -0.00034 -0.00014 0.00126 0.00110 1.62900 A3 1.74226 -0.00005 -0.00073 -0.00148 -0.00221 1.74006 A4 1.98063 0.00186 0.00279 0.00231 0.00510 1.98573 A5 1.62759 -0.00089 -0.00007 0.00007 0.00001 1.62760 A6 1.71588 0.00014 0.00067 -0.00065 0.00003 1.71591 A7 1.81376 -0.00031 -0.00967 0.00335 -0.00632 1.80744 A8 2.14395 -0.00128 0.00011 0.00092 0.00103 2.14498 A9 2.05086 0.00082 -0.00086 -0.00105 -0.00191 2.04895 A10 2.08829 0.00047 0.00073 0.00018 0.00091 2.08920 A11 2.07379 0.00015 0.00001 0.00006 0.00007 2.07386 A12 2.16725 -0.00100 -0.00146 0.00027 -0.00119 2.16606 A13 2.04215 0.00085 0.00145 -0.00034 0.00111 2.04326 A14 2.07325 0.00014 0.00046 -0.00023 0.00023 2.07348 A15 2.12117 -0.00018 -0.00042 0.00020 -0.00022 2.12095 A16 2.08870 0.00004 -0.00005 0.00003 -0.00001 2.08868 A17 2.10149 -0.00009 -0.00020 -0.00029 -0.00050 2.10100 A18 2.07964 0.00006 0.00032 0.00016 0.00048 2.08013 A19 2.10155 0.00003 -0.00011 0.00017 0.00005 2.10161 A20 2.09144 -0.00014 -0.00068 0.00030 -0.00038 2.09107 A21 2.11975 0.00004 0.00013 -0.00029 -0.00016 2.11959 A22 2.07197 0.00010 0.00055 -0.00002 0.00054 2.07250 A23 2.07593 -0.00053 -0.00083 0.00020 -0.00062 2.07530 A24 2.17128 -0.00035 -0.00130 -0.00007 -0.00137 2.16990 A25 2.03467 0.00088 0.00221 -0.00010 0.00211 2.03678 A26 1.90283 0.00000 -0.00096 -0.00005 -0.00101 1.90182 A27 1.95585 -0.00019 -0.00039 -0.00090 -0.00128 1.95457 A28 1.94067 0.00015 0.00186 0.00051 0.00237 1.94304 A29 1.84880 0.00012 0.00047 0.00052 0.00098 1.84978 A30 1.87719 -0.00021 -0.00077 0.00049 -0.00028 1.87691 A31 1.93425 0.00013 -0.00033 -0.00050 -0.00084 1.93341 A32 1.94619 -0.00002 -0.00033 0.00000 -0.00033 1.94586 A33 1.91297 0.00002 0.00019 -0.00016 0.00002 1.91299 A34 1.93459 -0.00001 0.00012 0.00011 0.00023 1.93482 A35 1.88588 -0.00001 -0.00025 0.00022 -0.00003 1.88585 A36 1.88800 0.00001 -0.00009 0.00016 0.00007 1.88807 A37 1.89480 0.00001 0.00036 -0.00033 0.00003 1.89483 A38 1.93928 0.00000 0.00070 0.00084 0.00154 1.94082 A39 1.92914 -0.00015 -0.00103 -0.00027 -0.00130 1.92785 A40 1.92480 0.00009 0.00038 -0.00048 -0.00010 1.92470 A41 1.88672 0.00008 0.00018 0.00017 0.00035 1.88707 A42 1.88581 0.00000 0.00021 -0.00002 0.00019 1.88600 A43 1.89677 -0.00001 -0.00044 -0.00025 -0.00069 1.89608 A44 1.90290 -0.00007 0.00004 -0.00094 -0.00090 1.90200 A45 1.96197 0.00042 0.00019 0.00105 0.00124 1.96321 A46 1.93100 -0.00010 0.00051 -0.00054 -0.00004 1.93096 A47 1.87351 -0.00008 -0.00006 0.00014 0.00008 1.87359 A48 1.85261 0.00008 0.00038 0.00006 0.00044 1.85305 A49 1.93733 -0.00026 -0.00104 0.00017 -0.00087 1.93646 A50 1.92939 0.00015 0.00003 -0.00040 -0.00037 1.92902 A51 1.92104 -0.00002 -0.00019 -0.00034 -0.00053 1.92052 A52 1.93646 0.00010 0.00067 0.00128 0.00196 1.93842 A53 1.88629 -0.00009 -0.00034 -0.00004 -0.00038 1.88591 A54 1.89700 -0.00006 0.00016 -0.00023 -0.00007 1.89694 A55 1.89246 -0.00009 -0.00037 -0.00031 -0.00068 1.89178 A56 1.93569 0.00000 0.00024 0.00022 0.00046 1.93615 A57 1.91739 0.00006 0.00019 0.00000 0.00019 1.91757 A58 1.94022 -0.00012 -0.00061 -0.00009 -0.00070 1.93952 A59 1.89677 -0.00003 0.00003 -0.00009 -0.00007 1.89670 A60 1.88637 0.00007 0.00023 0.00008 0.00032 1.88668 A61 1.88606 0.00002 -0.00007 -0.00013 -0.00020 1.88586 A62 2.14292 -0.00002 -0.00027 0.00099 0.00071 2.14364 A63 2.04183 -0.00062 -0.00010 -0.00123 -0.00134 2.04049 A64 2.09647 0.00063 0.00044 0.00034 0.00079 2.09726 A65 2.07005 -0.00056 -0.00040 -0.00036 -0.00075 2.06929 A66 2.17069 0.00090 0.00051 0.00172 0.00222 2.17292 A67 2.04228 -0.00034 -0.00008 -0.00139 -0.00148 2.04080 A68 2.07386 0.00000 0.00011 -0.00055 -0.00044 2.07342 A69 2.12197 0.00002 0.00014 -0.00001 0.00014 2.12211 A70 2.08734 -0.00002 -0.00025 0.00056 0.00030 2.08765 A71 2.09909 -0.00008 0.00002 -0.00013 -0.00011 2.09897 A72 2.08482 0.00016 -0.00011 0.00024 0.00014 2.08496 A73 2.09923 -0.00008 0.00010 -0.00010 -0.00001 2.09922 A74 2.08674 -0.00008 0.00052 -0.00070 -0.00017 2.08657 A75 2.11374 -0.00006 0.00002 0.00002 0.00006 2.11379 A76 2.08265 0.00014 -0.00054 0.00065 0.00012 2.08276 A77 2.07850 -0.00019 0.00003 -0.00035 -0.00031 2.07819 A78 2.14215 -0.00119 0.00056 -0.00224 -0.00168 2.14047 A79 2.06250 0.00138 -0.00058 0.00255 0.00198 2.06448 A80 1.89987 0.00003 -0.00013 0.00000 -0.00013 1.89974 A81 1.93996 -0.00026 -0.00007 -0.00066 -0.00072 1.93923 A82 1.95775 0.00039 0.00036 0.00071 0.00108 1.95883 A83 1.85886 0.00026 0.00054 0.00157 0.00211 1.86097 A84 1.87280 -0.00032 -0.00138 -0.00080 -0.00218 1.87062 A85 1.93038 -0.00010 0.00062 -0.00077 -0.00015 1.93023 A86 1.93250 -0.00018 -0.00025 -0.00142 -0.00166 1.93084 A87 1.91737 0.00002 0.00017 0.00059 0.00076 1.91813 A88 1.93341 0.00027 0.00055 0.00025 0.00079 1.93420 A89 1.88938 0.00004 -0.00005 0.00052 0.00047 1.88985 A90 1.89804 -0.00004 -0.00006 0.00005 -0.00001 1.89803 A91 1.89208 -0.00011 -0.00037 0.00003 -0.00034 1.89174 A92 1.93794 -0.00023 -0.00073 -0.00044 -0.00117 1.93677 A93 1.91642 -0.00011 -0.00060 0.00039 -0.00020 1.91622 A94 1.94162 0.00019 0.00097 0.00007 0.00104 1.94266 A95 1.89443 0.00011 0.00009 0.00043 0.00052 1.89496 A96 1.88856 0.00008 0.00027 -0.00012 0.00015 1.88871 A97 1.88334 -0.00004 0.00000 -0.00032 -0.00032 1.88302 A98 1.87992 0.00003 0.00171 -0.00046 0.00125 1.88117 A99 1.94048 -0.00039 -0.00085 -0.00239 -0.00324 1.93724 A100 1.97260 0.00045 -0.00212 0.00496 0.00284 1.97544 A101 1.86305 0.00003 0.00020 -0.00009 0.00010 1.86315 A102 1.86087 -0.00013 0.00046 -0.00154 -0.00108 1.85979 A103 1.94066 0.00000 0.00082 -0.00071 0.00012 1.94078 A104 1.93036 -0.00031 -0.00036 -0.00174 -0.00209 1.92827 A105 1.92525 0.00024 0.00062 0.00093 0.00155 1.92680 A106 1.93622 -0.00027 -0.00112 0.00042 -0.00070 1.93553 A107 1.89352 0.00008 0.00023 0.00033 0.00056 1.89408 A108 1.88486 0.00025 0.00080 -0.00020 0.00060 1.88546 A109 1.89234 0.00002 -0.00015 0.00028 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D228 -0.97955 -0.00004 0.00058 0.00019 0.00077 -0.97878 D229 -3.08016 -0.00002 0.00087 0.00003 0.00090 -3.07926 D230 1.11722 -0.00002 0.00061 0.00037 0.00098 1.11820 D231 1.08077 -0.00002 0.00051 0.00101 0.00152 1.08229 D232 -1.01984 0.00001 0.00079 0.00086 0.00165 -1.01819 D233 -3.10565 0.00001 0.00054 0.00120 0.00174 -3.10391 D234 3.11326 0.00003 0.00024 0.00178 0.00203 3.11528 D235 1.01265 0.00006 0.00053 0.00163 0.00215 1.01480 D236 -1.07315 0.00006 0.00027 0.00197 0.00224 -1.07092 D237 -3.08761 -0.00023 -0.00357 -0.00294 -0.00651 -3.09412 D238 0.08400 -0.00010 -0.00167 0.00034 -0.00133 0.08266 D239 0.04166 0.00006 -0.00060 0.00177 0.00117 0.04282 D240 -3.06992 0.00019 0.00130 0.00505 0.00634 -3.06358 D241 3.09625 0.00016 0.00313 0.00283 0.00596 3.10221 D242 -0.09267 0.00006 0.00160 0.00220 0.00381 -0.08885 D243 -0.03360 -0.00012 0.00029 -0.00164 -0.00134 -0.03494 D244 3.06067 -0.00022 -0.00123 -0.00227 -0.00350 3.05718 D245 3.12776 0.00002 0.00082 0.00055 0.00137 3.12913 D246 -0.01871 0.00004 0.00062 -0.00035 0.00027 -0.01844 D247 -0.04143 -0.00009 -0.00094 -0.00251 -0.00345 -0.04487 D248 3.09529 -0.00008 -0.00113 -0.00341 -0.00454 3.09074 D249 -0.02528 -0.00014 -0.00394 -0.00017 -0.00410 -0.02939 D250 -2.08035 -0.00016 -0.00498 0.00067 -0.00431 -2.08466 D251 2.02692 -0.00039 -0.00435 -0.00164 -0.00598 2.02094 D252 -3.13740 -0.00001 -0.00206 0.00307 0.00101 -3.13638 D253 1.09072 -0.00003 -0.00310 0.00391 0.00081 1.09153 D254 -1.08519 -0.00026 -0.00247 0.00160 -0.00087 -1.08606 D255 3.13617 -0.00002 0.00023 -0.00065 -0.00042 3.13575 D256 -0.01242 -0.00007 -0.00032 -0.00118 -0.00150 -0.01392 D257 -0.01035 0.00000 0.00003 -0.00156 -0.00153 -0.01188 D258 3.12425 -0.00006 -0.00052 -0.00209 -0.00261 3.12164 D259 -3.12923 0.00011 0.00126 0.00034 0.00160 -3.12764 D260 0.02094 0.00002 0.00000 0.00131 0.00132 0.02225 D261 0.00538 0.00006 0.00071 -0.00019 0.00052 0.00590 D262 -3.12764 -0.00004 -0.00055 0.00079 0.00024 -3.12740 D263 0.00200 0.00007 0.00000 0.00008 0.00008 0.00208 D264 -3.09328 0.00018 0.00152 0.00074 0.00226 -3.09102 D265 -3.13098 -0.00002 -0.00126 0.00106 -0.00020 -3.13118 D266 0.05693 0.00009 0.00026 0.00172 0.00197 0.05890 D267 0.63090 0.00002 -0.00697 0.00860 0.00162 0.63253 D268 -1.39891 -0.00009 -0.00691 0.00816 0.00124 -1.39767 D269 2.70289 0.00006 -0.00680 0.00853 0.00173 2.70462 D270 -2.55823 -0.00008 -0.00851 0.00793 -0.00058 -2.55881 D271 1.69514 -0.00019 -0.00845 0.00749 -0.00096 1.69418 D272 -0.48624 -0.00004 -0.00833 0.00786 -0.00048 -0.48672 D273 -1.06961 0.00009 -0.00194 0.00212 0.00018 -1.06943 D274 3.12920 0.00009 -0.00180 0.00188 0.00008 3.12928 D275 1.04124 0.00005 -0.00230 0.00214 -0.00016 1.04108 D276 3.13569 -0.00005 -0.00315 0.00311 -0.00004 3.13564 D277 1.05131 -0.00005 -0.00300 0.00286 -0.00014 1.05117 D278 -1.03665 -0.00009 -0.00350 0.00312 -0.00038 -1.03703 D279 1.10669 0.00000 -0.00289 0.00339 0.00050 1.10719 D280 -0.97768 0.00000 -0.00275 0.00314 0.00040 -0.97728 D281 -3.06564 -0.00003 -0.00325 0.00340 0.00016 -3.06548 D282 -0.97661 -0.00001 0.00167 -0.00303 -0.00136 -0.97798 D283 -3.07122 0.00000 0.00101 -0.00224 -0.00124 -3.07246 D284 1.12181 -0.00001 0.00130 -0.00287 -0.00157 1.12024 D285 1.09310 -0.00005 0.00211 -0.00484 -0.00273 1.09037 D286 -1.00151 -0.00003 0.00145 -0.00405 -0.00261 -1.00412 D287 -3.09166 -0.00005 0.00174 -0.00468 -0.00294 -3.09460 D288 3.11597 -0.00002 0.00253 -0.00536 -0.00283 3.11314 D289 1.02136 0.00000 0.00187 -0.00458 -0.00271 1.01866 D290 -1.06879 -0.00002 0.00217 -0.00521 -0.00304 -1.07183 D291 -1.11178 -0.00003 -0.00093 -0.00259 -0.00352 -1.11530 D292 3.07772 0.00001 -0.00065 -0.00266 -0.00331 3.07441 D293 0.97231 0.00001 -0.00045 -0.00285 -0.00330 0.96902 D294 3.13402 0.00002 -0.00005 -0.00186 -0.00191 3.13211 D295 1.04033 0.00005 0.00023 -0.00193 -0.00170 1.03863 D296 -1.06508 0.00006 0.00043 -0.00212 -0.00169 -1.06676 D297 1.11196 -0.00006 -0.00115 -0.00191 -0.00306 1.10890 D298 -0.98173 -0.00003 -0.00087 -0.00197 -0.00285 -0.98457 D299 -3.08714 -0.00003 -0.00067 -0.00216 -0.00283 -3.08997 D300 -0.89856 0.00005 -0.00387 -0.00179 -0.00566 -0.90422 D301 -2.99471 0.00007 -0.00385 -0.00183 -0.00568 -3.00039 D302 1.21528 0.00005 -0.00377 -0.00197 -0.00574 1.20954 D303 1.18560 -0.00010 -0.00484 -0.00263 -0.00747 1.17813 D304 -0.91056 -0.00007 -0.00481 -0.00268 -0.00749 -0.91805 D305 -2.98375 -0.00010 -0.00474 -0.00281 -0.00755 -2.99130 D306 -3.06942 -0.00007 -0.00421 -0.00229 -0.00650 -3.07592 D307 1.11761 -0.00005 -0.00419 -0.00233 -0.00652 1.11109 D308 -0.95559 -0.00007 -0.00411 -0.00247 -0.00658 -0.96217 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.168641 0.001800 NO RMS Displacement 0.029877 0.001200 NO Predicted change in Energy=-5.482590D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 04:34:56 2017, MaxMem= 2147483648 cpu: 12.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.83D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.958141 -0.302297 0.854423 2 33 0 -1.945314 0.053416 0.817131 3 32 0 -0.019651 -0.404037 -0.681916 4 6 0 3.405828 -1.592798 0.331459 5 6 0 3.138959 -2.839058 -0.290639 6 6 0 4.217233 -3.612515 -0.745521 7 1 0 4.010661 -4.552559 -1.254250 8 6 0 5.535675 -3.211130 -0.547579 9 1 0 6.358482 -3.822657 -0.914643 10 6 0 5.789442 -2.039156 0.158717 11 1 0 6.816536 -1.745400 0.368659 12 6 0 4.746852 -1.223133 0.620538 13 6 0 1.739498 -3.408675 -0.498913 14 1 0 1.016166 -2.778830 0.030891 15 6 0 1.595183 -4.820090 0.104004 16 1 0 2.243284 -5.544190 -0.407399 17 1 0 0.556412 -5.160606 0.000324 18 1 0 1.857692 -4.818504 1.169684 19 6 0 1.350605 -3.408850 -1.990161 20 1 0 1.420142 -2.400766 -2.418606 21 1 0 0.319033 -3.763922 -2.117852 22 1 0 2.021697 -4.067686 -2.558676 23 6 0 5.144240 -0.015974 1.470014 24 1 0 4.239449 0.496245 1.804512 25 6 0 5.986167 1.005630 0.683929 26 1 0 6.929344 0.551791 0.349790 27 1 0 6.229592 1.864544 1.323800 28 1 0 5.442798 1.371428 -0.193296 29 6 0 5.879627 -0.469444 2.749539 30 1 0 5.270207 -1.181877 3.320521 31 1 0 6.092645 0.400562 3.386067 32 1 0 6.834113 -0.955095 2.506439 33 6 0 2.678222 1.376768 0.007340 34 6 0 3.007457 1.462952 -1.369580 35 6 0 3.400467 2.705816 -1.888853 36 1 0 3.661274 2.774752 -2.943522 37 6 0 3.459821 3.844636 -1.089397 38 1 0 3.754910 4.801222 -1.517956 39 6 0 3.149108 3.747836 0.264749 40 1 0 3.208142 4.633803 0.893524 41 6 0 2.774241 2.523754 0.836266 42 6 0 2.990591 0.282731 -2.338415 43 1 0 2.596576 -0.593276 -1.820137 44 6 0 4.417438 -0.080293 -2.796282 45 1 0 4.879962 0.763204 -3.327420 46 1 0 4.383665 -0.940431 -3.478784 47 1 0 5.045705 -0.343708 -1.939668 48 6 0 2.080049 0.539762 -3.554582 49 1 0 1.059172 0.781554 -3.236235 50 1 0 2.045658 -0.356256 -4.189544 51 1 0 2.455404 1.371927 -4.165383 52 6 0 2.471264 2.486236 2.333902 53 1 0 2.517357 1.438511 2.659230 54 6 0 1.039646 2.977259 2.619803 55 1 0 0.925603 4.025765 2.316660 56 1 0 0.814444 2.897504 3.692367 57 1 0 0.303500 2.381482 2.065511 58 6 0 3.503204 3.254652 3.180802 59 1 0 4.523962 2.923550 2.951679 60 1 0 3.309228 3.081950 4.247857 61 1 0 3.446126 4.336877 3.004026 62 6 0 -3.046214 1.646151 0.261802 63 6 0 -2.516450 2.763729 -0.432225 64 6 0 -3.400688 3.746508 -0.902508 65 1 0 -2.999637 4.588207 -1.464181 66 6 0 -4.768224 3.676167 -0.652983 67 1 0 -5.437426 4.445901 -1.034542 68 6 0 -5.264565 2.632430 0.122541 69 1 0 -6.323964 2.600079 0.371014 70 6 0 -4.425299 1.616582 0.602441 71 6 0 -1.029518 2.986997 -0.690689 72 1 0 -0.456445 2.244561 -0.124675 73 6 0 -0.561701 4.370411 -0.196315 74 1 0 -1.005070 5.177215 -0.795112 75 1 0 0.529974 4.436602 -0.283922 76 1 0 -0.841690 4.527626 0.852083 77 6 0 -0.670863 2.810338 -2.178143 78 1 0 -0.954768 1.815340 -2.541235 79 1 0 0.410618 2.929659 -2.318804 80 1 0 -1.193794 3.561219 -2.787041 81 6 0 -5.059266 0.582381 1.534765 82 1 0 -4.290427 -0.126805 1.856952 83 6 0 -3.082678 -1.391224 -0.013347 84 6 0 -3.512683 -1.331868 -1.360731 85 6 0 -4.350305 -2.350361 -1.844514 86 1 0 -4.692159 -2.301130 -2.876956 87 6 0 -4.741504 -3.413860 -1.039065 88 1 0 -5.395996 -4.190049 -1.432938 89 6 0 -4.281684 -3.485099 0.275424 90 1 0 -4.580003 -4.325573 0.896859 91 6 0 -3.452788 -2.489143 0.807855 92 6 0 -3.096598 -0.254380 -2.357402 93 1 0 -2.449125 0.461513 -1.850430 94 6 0 -4.298902 0.544587 -2.893994 95 1 0 -4.999965 -0.111922 -3.427493 96 1 0 -3.950427 1.314310 -3.595867 97 1 0 -4.832795 1.039847 -2.076645 98 6 0 -2.279405 -0.863959 -3.514742 99 1 0 -1.405702 -1.409516 -3.132821 100 1 0 -1.927546 -0.067911 -4.185436 101 1 0 -2.888156 -1.564124 -4.102542 102 6 0 -2.916343 -2.637452 2.230597 103 1 0 -2.840877 -1.630764 2.667088 104 6 0 -1.488255 -3.224725 2.184318 105 1 0 -1.514730 -4.238914 1.762321 106 1 0 -1.055471 -3.276734 3.193105 107 1 0 -0.830356 -2.611868 1.553979 108 6 0 -3.807357 -3.462516 3.174161 109 1 0 -4.842555 -3.097249 3.166334 110 1 0 -3.418620 -3.392727 4.198440 111 1 0 -3.814813 -4.525462 2.896745 112 6 0 -6.175264 -0.226475 0.849050 113 1 0 -6.596655 -0.956231 1.553572 114 1 0 -5.792430 -0.767610 -0.021791 115 1 0 -6.987233 0.437306 0.521384 116 6 0 -5.583044 1.265454 2.816399 117 1 0 -4.781926 1.820842 3.321029 118 1 0 -5.979212 0.509646 3.508798 119 1 0 -6.391316 1.970536 2.581574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759413 0.0415371 0.0354007 Leave Link 202 at Sun Oct 8 04:34:57 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10950.7020407651 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3354438713 Hartrees. Nuclear repulsion after empirical dispersion term = 10950.3665968938 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 04:34:57 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.77D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8747456018 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 04:42:57 2017, MaxMem= 2147483648 cpu: 3775.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 04:42:58 2017, MaxMem= 2147483648 cpu: 3.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001019 0.000634 -0.002325 Ang= 0.30 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25729503338 Leave Link 401 at Sun Oct 8 04:43:40 2017, MaxMem= 2147483648 cpu: 332.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22383379500 DIIS: error= 5.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22383379500 IErMin= 1 ErrMin= 5.17D-04 ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-03 BMatP= 5.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=3.83D-03 OVMax= 7.90D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 E= -8421.22586439010 Delta-E= -0.002030595097 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22586439010 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 5.51D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01 0.985D+00 Coeff: 0.150D-01 0.985D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=4.00D-03 DE=-2.03D-03 OVMax= 8.30D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 9.45D-01 E= -8421.22570423396 Delta-E= 0.000160156138 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22586439010 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-04 BMatP= 8.20D-05 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: -0.124D-02 0.735D+00 0.267D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.513D-03 0.781D+00 0.219D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=2.79D-03 DE= 1.60D-04 OVMax= 6.30D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.77D-01 4.36D-01 E= -8421.22588522204 Delta-E= -0.000180988085 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22588522204 IErMin= 4 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 8.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.443D+00 0.973D-01 0.461D+00 Coeff: -0.167D-02 0.443D+00 0.973D-01 0.461D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.43D-04 DE=-1.81D-04 OVMax= 1.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22753916797 Delta-E= -0.001653945932 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22753916797 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.43D-04 DE=-1.65D-03 OVMax= 5.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 E= -8421.22753146901 Delta-E= 0.000007698967 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22753916797 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D+00 0.461D+00 Coeff: 0.539D+00 0.461D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=1.89D-03 DE= 7.70D-06 OVMax= 1.13D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.92D-06 CP: 1.00D+00 9.72D-01 E= -8421.22751503554 Delta-E= 0.000016433463 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22753916797 IErMin= 1 ErrMin= 3.85D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.55D-05 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Coeff-Com: 0.229D-01 0.567D+00 0.411D+00 Coeff-En: 0.000D+00 0.600D+00 0.400D+00 Coeff: 0.113D-01 0.584D+00 0.405D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.16D-03 DE= 1.64D-05 OVMax= 6.95D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.01D+00 4.13D-01 E= -8421.22754868602 Delta-E= -0.000033650475 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22754868602 IErMin= 4 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-02 0.399D+00 0.277D+00 0.328D+00 Coeff: -0.292D-02 0.399D+00 0.277D+00 0.328D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=1.43D-04 DE=-3.37D-05 OVMax= 3.81D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.47D-07 CP: 1.00D+00 1.01D+00 4.30D-01 6.51D-01 E= -8421.22754958703 Delta-E= -0.000000901011 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22754958703 IErMin= 5 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.186D+00 0.127D+00 0.205D+00 0.487D+00 Coeff: -0.444D-02 0.186D+00 0.127D+00 0.205D+00 0.487D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.91D-05 DE=-9.01D-07 OVMax= 1.18D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.02D+00 4.25D-01 6.41D-01 8.05D-01 E= -8421.22754961549 Delta-E= -0.000000028464 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22754961549 IErMin= 6 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.686D-01 0.456D-01 0.959D-01 0.360D+00 0.432D+00 Coeff: -0.281D-02 0.686D-01 0.456D-01 0.959D-01 0.360D+00 0.432D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=2.62D-05 DE=-2.85D-08 OVMax= 4.27D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.49D-08 CP: 1.00D+00 1.02D+00 4.26D-01 6.46D-01 8.16D-01 CP: 7.73D-01 E= -8421.22754962515 Delta-E= -0.000000009655 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22754962515 IErMin= 7 ErrMin= 6.88D-07 ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-03 0.921D-02 0.463D-02 0.275D-01 0.164D+00 0.323D+00 Coeff-Com: 0.473D+00 Coeff: -0.907D-03 0.921D-02 0.463D-02 0.275D-01 0.164D+00 0.323D+00 Coeff: 0.473D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.42D-05 DE=-9.66D-09 OVMax= 2.06D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.02D+00 4.27D-01 6.48D-01 8.43D-01 CP: 8.79D-01 7.69D-01 E= -8421.22754962700 Delta-E= -0.000000001855 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22754962700 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03-0.446D-02-0.432D-02 0.349D-02 0.496D-01 0.145D+00 Coeff-Com: 0.323D+00 0.488D+00 Coeff: -0.218D-03-0.446D-02-0.432D-02 0.349D-02 0.496D-01 0.145D+00 Coeff: 0.323D+00 0.488D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=6.14D-06 DE=-1.86D-09 OVMax= 9.06D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.02D+00 4.26D-01 6.54D-01 8.48D-01 CP: 8.82D-01 8.56D-01 8.97D-01 E= -8421.22754962799 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22754962799 IErMin= 9 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.535D-02-0.435D-02-0.353D-02-0.193D-03 0.334D-01 Coeff-Com: 0.129D+00 0.350D+00 0.502D+00 Coeff: 0.457D-04-0.535D-02-0.435D-02-0.353D-02-0.193D-03 0.334D-01 Coeff: 0.129D+00 0.350D+00 0.502D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=1.45D-06 DE=-9.82D-10 OVMax= 3.11D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.02D+00 4.26D-01 6.56D-01 8.54D-01 CP: 8.92D-01 8.68D-01 9.60D-01 8.93D-01 E= -8421.22754962809 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22754962809 IErMin=10 ErrMin= 8.20D-08 ErrMax= 8.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.306D-02-0.239D-02-0.337D-02-0.113D-01-0.724D-02 Coeff-Com: 0.216D-01 0.143D+00 0.370D+00 0.492D+00 Coeff: 0.901D-04-0.306D-02-0.239D-02-0.337D-02-0.113D-01-0.724D-02 Coeff: 0.216D-01 0.143D+00 0.370D+00 0.492D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=7.89D-07 DE=-1.02D-10 OVMax= 1.45D-06 SCF Done: E(UB97D) = -8421.22754963 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 = 0.000000000000E+00 KE= 8.403778260194D+03 PE=-4.190788703349D+04 EE= 1.413251462677D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0066, after 2.0000 Leave Link 502 at Sun Oct 8 04:58:47 2017, MaxMem= 2147483648 cpu: 7195.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 04:58:49 2017, MaxMem= 2147483648 cpu: 15.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 04:58:49 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 05:00:45 2017, MaxMem= 2147483648 cpu: 929.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.62937080D-01 3.08029616D-02-9.13632140D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000090565 -0.000000448 -0.000261023 2 33 -0.000054899 -0.000090180 0.000236322 3 32 -0.000084386 -0.000313580 0.000031515 4 6 0.000145036 -0.000083642 -0.000383988 5 6 -0.000116730 -0.000038390 0.000319173 6 6 -0.000188642 -0.000045713 -0.000095210 7 1 -0.000112283 -0.000109195 -0.000023759 8 6 0.000082212 0.000130119 -0.000093720 9 1 -0.000002790 0.000029541 -0.000000845 10 6 0.000004248 0.000022545 0.000010506 11 1 0.000062885 0.000090168 -0.000104238 12 6 -0.000301540 -0.000036681 0.000148230 13 6 0.000125748 -0.000092455 -0.000083290 14 1 0.000114368 0.000047647 0.000046584 15 6 0.000017042 0.000119051 0.000084231 16 1 0.000145303 0.000061072 0.000028984 17 1 0.000028833 0.000050581 -0.000013369 18 1 -0.000053222 -0.000031995 -0.000026107 19 6 -0.000059729 -0.000035041 0.000062906 20 1 0.000040078 -0.000044075 0.000027657 21 1 0.000059058 0.000026716 0.000027618 22 1 0.000016753 0.000000413 -0.000038644 23 6 0.000188264 0.000096932 -0.000032069 24 1 -0.000123792 0.000007025 0.000024147 25 6 -0.000034875 0.000056043 0.000000139 26 1 -0.000050761 -0.000083867 -0.000047998 27 1 -0.000058166 -0.000019437 0.000019549 28 1 0.000024013 0.000028578 0.000126888 29 6 0.000012048 -0.000103253 -0.000011722 30 1 0.000015963 -0.000025969 -0.000013439 31 1 -0.000005192 -0.000002754 0.000020275 32 1 0.000044188 -0.000010235 -0.000028352 33 6 0.000083136 -0.000203600 0.000385169 34 6 -0.000109504 0.000379112 0.000021634 35 6 0.000116372 -0.000153478 0.000058716 36 1 -0.000036924 -0.000043357 0.000081447 37 6 -0.000056461 0.000168968 -0.000063086 38 1 0.000008405 -0.000015006 0.000006681 39 6 -0.000331071 0.000011023 0.000096152 40 1 -0.000030164 0.000041427 -0.000104743 41 6 0.000480696 -0.000165110 -0.000147923 42 6 0.000005056 0.000193929 -0.000066162 43 1 0.000094051 -0.000042709 -0.000004730 44 6 -0.000041720 -0.000045048 0.000025225 45 1 -0.000023243 0.000087709 -0.000022111 46 1 0.000024452 -0.000048963 0.000035031 47 1 -0.000160702 -0.000002894 0.000066793 48 6 0.000142718 0.000017997 -0.000051038 49 1 0.000090112 0.000070310 0.000075820 50 1 -0.000058691 0.000013200 0.000026823 51 1 0.000023337 0.000005006 -0.000028704 52 6 -0.000334591 0.000226247 -0.000018388 53 1 0.000030125 0.000023636 0.000033073 54 6 0.000137537 -0.000010793 0.000078655 55 1 -0.000107558 0.000066599 -0.000031608 56 1 0.000028724 -0.000000479 -0.000011483 57 1 -0.000129344 0.000136611 0.000010172 58 6 0.000260459 -0.000098037 -0.000053415 59 1 -0.000099198 -0.000024441 -0.000035260 60 1 0.000052510 0.000047900 -0.000063979 61 1 -0.000038045 -0.000092974 0.000065303 62 6 0.000133114 -0.000230137 0.000076967 63 6 0.000337104 0.000119210 0.000200026 64 6 0.000036546 -0.000026971 -0.000048936 65 1 -0.000008386 0.000050161 -0.000001480 66 6 -0.000005524 -0.000051899 -0.000022328 67 1 -0.000003863 0.000021463 -0.000000254 68 6 -0.000011013 0.000070825 -0.000034628 69 1 0.000006743 -0.000021998 -0.000001386 70 6 -0.000119352 -0.000105603 0.000189362 71 6 -0.000159439 0.000204154 -0.000310689 72 1 -0.000035617 0.000151473 0.000007211 73 6 -0.000133434 -0.000121264 -0.000014478 74 1 0.000002761 0.000056435 0.000029766 75 1 0.000191652 -0.000016039 -0.000003396 76 1 -0.000010112 -0.000062481 -0.000019922 77 6 0.000051142 -0.000060915 0.000096360 78 1 -0.000031501 0.000034298 0.000107170 79 1 0.000009064 -0.000036861 -0.000068749 80 1 -0.000026514 -0.000006433 0.000025512 81 6 -0.000069804 0.000054847 -0.000034244 82 1 0.000121541 -0.000029034 -0.000176868 83 6 -0.000060986 -0.000046744 0.000050266 84 6 -0.000007194 -0.000145357 -0.000067810 85 6 0.000090106 0.000131187 -0.000026887 86 1 0.000031837 -0.000037353 -0.000009901 87 6 -0.000054939 -0.000168214 -0.000023239 88 1 0.000001543 0.000015102 0.000007334 89 6 0.000069970 -0.000105346 0.000108318 90 1 -0.000056470 0.000024747 0.000021141 91 6 0.000097503 0.000129821 0.000074658 92 6 0.000221637 -0.000095359 -0.000066704 93 1 -0.000006235 -0.000034978 -0.000270447 94 6 -0.000097308 0.000047253 0.000009820 95 1 0.000045209 0.000046515 -0.000030759 96 1 0.000020718 0.000019251 0.000017511 97 1 0.000005489 0.000009551 0.000057668 98 6 -0.000039296 -0.000025342 0.000040809 99 1 -0.000060058 0.000013933 -0.000014221 100 1 -0.000009436 0.000016235 -0.000013788 101 1 0.000019570 0.000027872 0.000021297 102 6 -0.000090260 -0.000046489 0.000035736 103 1 0.000021050 -0.000131954 -0.000030490 104 6 -0.000073233 0.000053302 -0.000034464 105 1 -0.000041955 0.000021735 -0.000055473 106 1 0.000048749 -0.000028238 0.000004929 107 1 -0.000229262 0.000003760 -0.000015888 108 6 0.000014660 0.000080265 -0.000022225 109 1 0.000042022 0.000000930 0.000036466 110 1 0.000006443 -0.000018980 -0.000046500 111 1 0.000047443 0.000004194 -0.000015923 112 6 -0.000066824 0.000041735 0.000028781 113 1 0.000032566 0.000035926 0.000007491 114 1 -0.000176554 0.000034870 -0.000155459 115 1 -0.000003396 0.000047431 -0.000005617 116 6 0.000037307 -0.000056276 0.000037812 117 1 -0.000016272 -0.000004058 0.000013088 118 1 -0.000022862 -0.000000405 0.000017162 119 1 -0.000006461 0.000003942 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480696 RMS 0.000100231 Leave Link 716 at Sun Oct 8 05:00:45 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310356 RMS 0.000178631 Search for a local minimum. Step number 79 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17863D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 73 74 75 76 77 78 79 DE= -4.62D-05 DEPred=-5.48D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.0000D-01 3.0881D-01 Trust test= 8.43D-01 RLast= 1.03D-01 DXMaxT set to 2.00D-01 ITU= 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 ITU= 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00185 0.00203 0.00213 0.00219 0.00225 Eigenvalues --- 0.00231 0.00233 0.00235 0.00236 0.00237 Eigenvalues --- 0.00247 0.00251 0.00253 0.00256 0.00275 Eigenvalues --- 0.00325 0.00374 0.00483 0.00655 0.00754 Eigenvalues --- 0.00826 0.00851 0.00978 0.01107 0.01215 Eigenvalues --- 0.01234 0.01264 0.01339 0.01363 0.01387 Eigenvalues --- 0.01418 0.01538 0.01786 0.01948 0.02011 Eigenvalues --- 0.02046 0.02080 0.02098 0.02110 0.02115 Eigenvalues --- 0.02118 0.02131 0.02143 0.02149 0.02162 Eigenvalues --- 0.02164 0.02170 0.02178 0.02189 0.02192 Eigenvalues --- 0.02198 0.02207 0.02274 0.02299 0.02504 Eigenvalues --- 0.02566 0.03051 0.03167 0.03478 0.03524 Eigenvalues --- 0.03705 0.03766 0.03815 0.03867 0.03904 Eigenvalues --- 0.03977 0.04020 0.04152 0.04689 0.04793 Eigenvalues --- 0.04864 0.04896 0.04935 0.04958 0.04988 Eigenvalues --- 0.05046 0.05164 0.05200 0.05295 0.05319 Eigenvalues --- 0.05361 0.05386 0.05399 0.05404 0.05423 Eigenvalues --- 0.05433 0.05443 0.05448 0.05455 0.05457 Eigenvalues --- 0.05463 0.05468 0.05476 0.05482 0.05510 Eigenvalues --- 0.05521 0.05535 0.05540 0.05544 0.05550 Eigenvalues --- 0.05552 0.05559 0.05567 0.05574 0.05583 Eigenvalues --- 0.05588 0.05592 0.05605 0.05618 0.05644 Eigenvalues --- 0.05654 0.05706 0.05733 0.05754 0.05814 Eigenvalues --- 0.05968 0.06060 0.06191 0.06946 0.07466 Eigenvalues --- 0.07854 0.08420 0.09120 0.10752 0.11734 Eigenvalues --- 0.12515 0.13334 0.13952 0.14681 0.14891 Eigenvalues --- 0.15073 0.15241 0.15464 0.15498 0.15692 Eigenvalues --- 0.15775 0.15877 0.15913 0.15932 0.15957 Eigenvalues --- 0.15973 0.15980 0.15986 0.15990 0.15992 Eigenvalues --- 0.15994 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16006 Eigenvalues --- 0.16010 0.16013 0.16017 0.16019 0.16021 Eigenvalues --- 0.16027 0.16033 0.16037 0.16049 0.16058 Eigenvalues --- 0.16064 0.16074 0.16080 0.16088 0.16096 Eigenvalues --- 0.16116 0.16146 0.16174 0.16194 0.16245 Eigenvalues --- 0.16280 0.16296 0.16342 0.16499 0.16637 Eigenvalues --- 0.16760 0.16930 0.17076 0.17317 0.17781 Eigenvalues --- 0.18061 0.18138 0.18360 0.18498 0.18656 Eigenvalues --- 0.18961 0.19204 0.19513 0.19866 0.20649 Eigenvalues --- 0.20921 0.21872 0.22020 0.22162 0.22218 Eigenvalues --- 0.22248 0.23266 0.23513 0.23607 0.23859 Eigenvalues --- 0.24301 0.24705 0.24755 0.24903 0.25060 Eigenvalues --- 0.25260 0.25633 0.26528 0.27231 0.27491 Eigenvalues --- 0.28075 0.28153 0.28232 0.28269 0.28305 Eigenvalues --- 0.28388 0.28390 0.28411 0.28441 0.28482 Eigenvalues --- 0.28532 0.28579 0.28670 0.28750 0.28813 Eigenvalues --- 0.29172 0.29481 0.29691 0.29932 0.30685 Eigenvalues --- 0.30756 0.30931 0.31670 0.31956 0.32066 Eigenvalues --- 0.33281 0.33393 0.33605 0.33741 0.33768 Eigenvalues --- 0.33786 0.33789 0.33793 0.33796 0.33800 Eigenvalues --- 0.33810 0.33814 0.33818 0.33826 0.33834 Eigenvalues --- 0.33839 0.33847 0.33852 0.33872 0.33874 Eigenvalues --- 0.33883 0.33889 0.33894 0.33897 0.33904 Eigenvalues --- 0.33912 0.33919 0.33920 0.33927 0.33933 Eigenvalues --- 0.33950 0.33957 0.33958 0.33979 0.34016 Eigenvalues --- 0.34031 0.34037 0.34047 0.34065 0.34100 Eigenvalues --- 0.34139 0.34184 0.34186 0.34237 0.34274 Eigenvalues --- 0.34291 0.34321 0.34429 0.34463 0.34475 Eigenvalues --- 0.34545 0.34626 0.34713 0.34893 0.34904 Eigenvalues --- 0.34916 0.34919 0.34921 0.34959 0.34979 Eigenvalues --- 0.34999 0.35016 0.35063 0.35096 0.35239 Eigenvalues --- 0.35341 0.35403 0.35566 0.36177 0.36856 Eigenvalues --- 0.37344 0.38573 0.39361 0.39787 0.40344 Eigenvalues --- 0.42121 0.42764 0.42905 0.43578 0.44411 Eigenvalues --- 0.44971 0.45210 0.45264 0.45444 0.45523 Eigenvalues --- 0.45581 0.45776 0.46084 0.46413 0.46624 Eigenvalues --- 0.46680 0.47057 0.47899 0.51669 0.61811 Eigenvalues --- 0.69642 0.77042 0.90254 1.00601 1.12798 Eigenvalues --- 1.99247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-2.91913050D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.01D-04 SmlDif= 1.00D-05 RMS Error= 0.3495806094D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03187 0.07020 0.01105 -0.15235 0.03923 Iteration 1 RMS(Cart)= 0.01685409 RMS(Int)= 0.00009491 Iteration 2 RMS(Cart)= 0.00017345 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000069 ITry= 1 IFail=0 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73653 -0.00011 -0.00050 -0.00310 -0.00360 4.73292 R2 3.79580 -0.00003 0.00037 -0.00016 0.00021 3.79601 R3 3.80550 -0.00063 0.00052 0.00018 0.00070 3.80620 R4 4.69192 -0.00018 -0.00156 -0.00259 -0.00415 4.68777 R5 3.80637 -0.00002 0.00001 -0.00086 -0.00086 3.80551 R6 3.81251 -0.00006 0.00058 0.00067 0.00125 3.81375 R7 2.68007 -0.00019 0.00015 -0.00015 0.00000 2.68007 R8 2.68485 0.00023 0.00006 0.00050 0.00056 2.68541 R9 2.65089 0.00015 0.00002 0.00049 0.00052 2.65141 R10 2.88227 0.00036 -0.00004 0.00042 0.00037 2.88264 R11 2.05725 -0.00008 0.00002 -0.00022 -0.00020 2.05705 R12 2.63112 -0.00017 -0.00001 -0.00041 -0.00042 2.63070 R13 2.05773 0.00001 0.00000 0.00000 -0.00001 2.05772 R14 2.62990 0.00011 -0.00007 0.00014 0.00008 2.62997 R15 2.05736 -0.00012 0.00004 -0.00012 -0.00008 2.05728 R16 2.64977 0.00014 -0.00004 -0.00024 -0.00028 2.64950 R17 2.88872 0.00012 -0.00012 0.00031 0.00019 2.88891 R18 2.07061 0.00009 0.00004 0.00008 0.00012 2.07073 R19 2.91314 0.00019 -0.00018 0.00048 0.00031 2.91345 R20 2.91230 -0.00007 0.00010 -0.00018 -0.00008 2.91222 R21 2.07516 -0.00009 0.00001 -0.00022 -0.00022 2.07495 R22 2.07504 0.00005 -0.00002 -0.00001 -0.00003 2.07501 R23 2.07404 -0.00001 0.00001 -0.00003 -0.00002 2.07402 R24 2.07408 0.00004 0.00001 -0.00011 -0.00009 2.07399 R25 2.07571 0.00006 -0.00002 0.00002 -0.00001 2.07570 R26 2.07667 0.00001 0.00001 -0.00002 -0.00001 2.07666 R27 2.06396 -0.00010 -0.00011 -0.00002 -0.00013 2.06384 R28 2.90947 0.00001 -0.00010 -0.00064 -0.00073 2.90874 R29 2.91754 -0.00009 0.00015 0.00051 0.00067 2.91820 R30 2.07629 0.00005 -0.00002 -0.00010 -0.00012 2.07617 R31 2.07562 0.00003 -0.00001 0.00016 0.00015 2.07578 R32 2.06887 -0.00009 0.00000 -0.00026 -0.00026 2.06861 R33 2.07438 -0.00002 0.00000 -0.00004 -0.00004 2.07434 R34 2.07651 0.00002 0.00000 0.00006 0.00006 2.07657 R35 2.07526 -0.00004 0.00005 -0.00005 -0.00001 2.07525 R36 2.68030 -0.00035 -0.00015 0.00071 0.00056 2.68086 R37 2.68043 -0.00033 0.00026 -0.00020 0.00006 2.68048 R38 2.65156 0.00004 0.00013 0.00014 0.00027 2.65183 R39 2.88568 0.00010 -0.00005 -0.00028 -0.00034 2.88535 R40 2.05720 -0.00007 0.00001 -0.00012 -0.00011 2.05708 R41 2.63179 -0.00005 -0.00008 -0.00024 -0.00033 2.63146 R42 2.05780 0.00001 0.00001 0.00008 0.00009 2.05789 R43 2.63183 0.00008 0.00009 -0.00010 -0.00001 2.63182 R44 2.05605 -0.00010 -0.00002 -0.00045 -0.00047 2.05558 R45 2.64935 -0.00006 -0.00003 -0.00008 -0.00011 2.64924 R46 2.88833 -0.00001 -0.00004 0.00005 0.00001 2.88834 R47 2.06253 -0.00003 0.00013 -0.00087 -0.00073 2.06179 R48 2.91369 0.00016 -0.00008 -0.00019 -0.00027 2.91341 R49 2.91178 0.00010 0.00005 0.00055 0.00059 2.91238 R50 2.07657 -0.00006 0.00002 -0.00007 -0.00005 2.07652 R51 2.07594 -0.00007 0.00005 -0.00011 -0.00007 2.07587 R52 2.06827 0.00016 0.00002 0.00051 0.00054 2.06881 R53 2.07181 0.00011 -0.00003 0.00043 0.00039 2.07221 R54 2.07630 0.00000 -0.00001 -0.00003 -0.00004 2.07625 R55 2.07566 0.00001 -0.00001 -0.00010 -0.00011 2.07555 R56 2.07499 0.00002 -0.00003 -0.00037 -0.00040 2.07460 R57 2.91065 -0.00006 -0.00009 0.00032 0.00023 2.91088 R58 2.91079 -0.00004 -0.00008 0.00006 -0.00002 2.91077 R59 2.07377 -0.00009 -0.00004 -0.00009 -0.00012 2.07364 R60 2.07652 -0.00001 0.00001 -0.00005 -0.00004 2.07648 R61 2.07363 0.00002 0.00008 0.00036 0.00043 2.07406 R62 2.07360 0.00010 -0.00004 0.00057 0.00053 2.07413 R63 2.07531 -0.00004 0.00000 -0.00003 -0.00002 2.07529 R64 2.07502 0.00007 0.00002 0.00014 0.00016 2.07518 R65 2.68002 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0.00002 -0.00021 0.00073 0.00052 -3.07874 D230 1.11820 0.00001 -0.00013 0.00070 0.00057 1.11877 D231 1.08229 0.00002 -0.00014 0.00067 0.00053 1.08282 D232 -1.01819 0.00003 -0.00020 0.00096 0.00075 -1.01744 D233 -3.10391 0.00002 -0.00012 0.00092 0.00080 -3.10311 D234 3.11528 -0.00003 -0.00008 0.00027 0.00019 3.11548 D235 1.01480 -0.00002 -0.00014 0.00056 0.00042 1.01522 D236 -1.07092 -0.00002 -0.00006 0.00052 0.00046 -1.07045 D237 -3.09412 0.00013 0.00133 -0.00125 0.00008 -3.09404 D238 0.08266 0.00009 0.00080 0.00130 0.00210 0.08476 D239 0.04282 0.00006 0.00026 0.00044 0.00070 0.04352 D240 -3.06358 0.00002 -0.00027 0.00299 0.00272 -3.06086 D241 3.10221 -0.00014 -0.00117 0.00264 0.00147 3.10368 D242 -0.08885 -0.00019 -0.00074 0.00168 0.00094 -0.08791 D243 -0.03494 -0.00008 -0.00015 0.00103 0.00088 -0.03407 D244 3.05718 -0.00013 0.00028 0.00007 0.00034 3.05752 D245 3.12913 -0.00004 -0.00034 -0.00057 -0.00091 3.12822 D246 -0.01844 -0.00002 -0.00021 -0.00137 -0.00158 -0.02002 D247 -0.04487 0.00002 0.00015 -0.00291 -0.00275 -0.04763 D248 3.09074 0.00005 0.00029 -0.00371 -0.00343 3.08731 D249 -0.02939 0.00003 0.00049 0.00278 0.00327 -0.02611 D250 -2.08466 0.00002 0.00077 0.00253 0.00330 -2.08136 D251 2.02094 -0.00002 0.00050 0.00207 0.00257 2.02351 D252 -3.13638 -0.00001 -0.00003 0.00529 0.00525 -3.13113 D253 1.09153 -0.00002 0.00024 0.00503 0.00528 1.09681 D254 -1.08606 -0.00007 -0.00002 0.00458 0.00455 -1.08151 D255 3.13575 0.00001 -0.00012 0.00126 0.00114 3.13689 D256 -0.01392 -0.00001 0.00005 0.00080 0.00084 -0.01307 D257 -0.01188 0.00003 0.00001 0.00045 0.00046 -0.01142 D258 3.12164 0.00001 0.00018 -0.00002 0.00016 3.12181 D259 -3.12764 0.00007 -0.00033 0.00166 0.00133 -3.12631 D260 0.02225 0.00000 0.00007 0.00075 0.00081 0.02307 D261 0.00590 0.00005 -0.00017 0.00120 0.00103 0.00693 D262 -3.12740 -0.00002 0.00023 0.00028 0.00051 -3.12688 D263 0.00208 0.00005 -0.00001 -0.00163 -0.00164 0.00044 D264 -3.09102 0.00010 -0.00044 -0.00077 -0.00120 -3.09223 D265 -3.13118 -0.00002 0.00039 -0.00256 -0.00217 -3.13334 D266 0.05890 0.00003 -0.00004 -0.00169 -0.00173 0.05718 D267 0.63253 -0.00002 0.00250 -0.00785 -0.00535 0.62717 D268 -1.39767 -0.00007 0.00245 -0.00820 -0.00575 -1.40342 D269 2.70462 -0.00004 0.00246 -0.00867 -0.00620 2.69842 D270 -2.55881 -0.00006 0.00293 -0.00878 -0.00585 -2.56466 D271 1.69418 -0.00012 0.00288 -0.00913 -0.00625 1.68793 D272 -0.48672 -0.00008 0.00290 -0.00959 -0.00670 -0.49341 D273 -1.06943 0.00009 0.00140 0.00506 0.00646 -1.06297 D274 3.12928 0.00007 0.00134 0.00461 0.00595 3.13523 D275 1.04108 0.00007 0.00149 0.00480 0.00629 1.04737 D276 3.13564 -0.00005 0.00166 0.00468 0.00634 -3.14121 D277 1.05117 -0.00007 0.00160 0.00423 0.00582 1.05699 D278 -1.03703 -0.00007 0.00175 0.00442 0.00616 -1.03086 D279 1.10719 -0.00001 0.00169 0.00438 0.00607 1.11326 D280 -0.97728 -0.00003 0.00163 0.00393 0.00556 -0.97172 D281 -3.06548 -0.00003 0.00178 0.00412 0.00590 -3.05958 D282 -0.97798 -0.00009 -0.00101 -0.00025 -0.00126 -0.97923 D283 -3.07246 -0.00011 -0.00075 0.00002 -0.00073 -3.07319 D284 1.12024 -0.00010 -0.00089 -0.00042 -0.00131 1.11893 D285 1.09037 0.00004 -0.00115 -0.00068 -0.00183 1.08854 D286 -1.00412 0.00002 -0.00089 -0.00041 -0.00130 -1.00542 D287 -3.09460 0.00003 -0.00103 -0.00085 -0.00188 -3.09648 D288 3.11314 0.00006 -0.00136 -0.00026 -0.00162 3.11152 D289 1.01866 0.00004 -0.00110 0.00000 -0.00109 1.01757 D290 -1.07183 0.00005 -0.00123 -0.00043 -0.00166 -1.07349 D291 -1.11530 0.00004 0.00057 0.00467 0.00523 -1.11007 D292 3.07441 0.00007 0.00046 0.00390 0.00436 3.07877 D293 0.96902 0.00007 0.00044 0.00445 0.00489 0.97391 D294 3.13211 -0.00002 0.00033 0.00449 0.00482 3.13693 D295 1.03863 0.00002 0.00022 0.00373 0.00395 1.04258 D296 -1.06676 0.00002 0.00020 0.00428 0.00448 -1.06228 D297 1.10890 -0.00007 0.00070 0.00354 0.00424 1.11314 D298 -0.98457 -0.00004 0.00059 0.00278 0.00336 -0.98121 D299 -3.08997 -0.00004 0.00057 0.00332 0.00390 -3.08607 D300 -0.90422 0.00001 0.00082 -0.00378 -0.00297 -0.90718 D301 -3.00039 0.00002 0.00082 -0.00333 -0.00251 -3.00290 D302 1.20954 0.00001 0.00078 -0.00433 -0.00355 1.20598 D303 1.17813 -0.00004 0.00110 -0.00448 -0.00338 1.17474 D304 -0.91805 -0.00003 0.00110 -0.00403 -0.00293 -0.92097 D305 -2.99130 -0.00004 0.00106 -0.00503 -0.00397 -2.99528 D306 -3.07592 -0.00002 0.00090 -0.00327 -0.00237 -3.07829 D307 1.11109 -0.00001 0.00090 -0.00281 -0.00191 1.10918 D308 -0.96217 -0.00002 0.00086 -0.00381 -0.00296 -0.96512 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.142086 0.001800 NO RMS Displacement 0.016849 0.001200 NO Predicted change in Energy=-3.974056D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 05:00:53 2017, MaxMem= 2147483648 cpu: 52.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.29D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.960888 -0.298633 0.859650 2 33 0 -1.944945 0.057446 0.823674 3 32 0 -0.018335 -0.394831 -0.672086 4 6 0 3.402683 -1.594526 0.333329 5 6 0 3.129166 -2.841237 -0.284965 6 6 0 4.203473 -3.619599 -0.741708 7 1 0 3.992646 -4.559947 -1.247893 8 6 0 5.523820 -3.221635 -0.551256 9 1 0 6.342915 -3.836676 -0.920730 10 6 0 5.784375 -2.048402 0.150545 11 1 0 6.813244 -1.756853 0.354558 12 6 0 4.746452 -1.228763 0.616019 13 6 0 1.726437 -3.403939 -0.491493 14 1 0 1.007518 -2.771582 0.041443 15 6 0 1.573027 -4.816036 0.107990 16 1 0 2.208056 -5.546090 -0.411047 17 1 0 0.529729 -5.144672 0.011907 18 1 0 1.844200 -4.820624 1.171477 19 6 0 1.336093 -3.398262 -1.982308 20 1 0 1.410386 -2.389677 -2.408641 21 1 0 0.302595 -3.747690 -2.109962 22 1 0 2.003440 -4.059129 -2.552856 23 6 0 5.152386 -0.022244 1.462540 24 1 0 4.251231 0.494306 1.799965 25 6 0 5.996084 0.995587 0.674225 26 1 0 6.933189 0.537091 0.329728 27 1 0 6.251080 1.849651 1.316217 28 1 0 5.447875 1.369545 -0.196349 29 6 0 5.889135 -0.478311 2.740782 30 1 0 5.278765 -1.189026 3.312850 31 1 0 6.106126 0.390774 3.377280 32 1 0 6.841529 -0.966826 2.495245 33 6 0 2.681284 1.377214 0.005615 34 6 0 3.006410 1.457329 -1.372952 35 6 0 3.400726 2.697539 -1.897934 36 1 0 3.660178 2.761950 -2.953161 37 6 0 3.464587 3.838836 -1.102669 38 1 0 3.760021 4.793424 -1.535543 39 6 0 3.159479 3.747325 0.253113 40 1 0 3.223855 4.635451 0.877871 41 6 0 2.784612 2.526245 0.830872 42 6 0 2.983409 0.273809 -2.337345 43 1 0 2.589188 -0.598843 -1.814402 44 6 0 4.407512 -0.094029 -2.799408 45 1 0 4.868524 0.745306 -3.338341 46 1 0 4.369198 -0.958244 -3.476441 47 1 0 5.040105 -0.352675 -1.944163 48 6 0 2.067113 0.529309 -3.549908 49 1 0 1.048849 0.776325 -3.226525 50 1 0 2.026247 -0.368697 -4.181629 51 1 0 2.442601 1.358271 -4.164865 52 6 0 2.490407 2.492837 2.330359 53 1 0 2.564917 1.449866 2.664854 54 6 0 1.047272 2.949034 2.616693 55 1 0 0.908819 3.993405 2.309706 56 1 0 0.824116 2.867323 3.689515 57 1 0 0.325029 2.334607 2.064018 58 6 0 3.503827 3.295234 3.168036 59 1 0 4.532979 2.993456 2.934659 60 1 0 3.320658 3.120926 4.236724 61 1 0 3.413933 4.374750 2.987833 62 6 0 -3.048588 1.648388 0.270298 63 6 0 -2.521082 2.766499 -0.423444 64 6 0 -3.407006 3.747005 -0.895198 65 1 0 -3.007253 4.588977 -1.457270 66 6 0 -4.774618 3.673138 -0.647312 67 1 0 -5.445358 4.440967 -1.029951 68 6 0 -5.269585 2.627376 0.126693 69 1 0 -6.329687 2.591309 0.371789 70 6 0 -4.428397 1.613788 0.608050 71 6 0 -1.033815 2.990761 -0.681098 72 1 0 -0.461016 2.245932 -0.117757 73 6 0 -0.567342 4.371700 -0.178858 74 1 0 -1.013943 5.182281 -0.769978 75 1 0 0.523941 4.441353 -0.267613 76 1 0 -0.845399 4.519221 0.871445 77 6 0 -0.673862 2.818446 -2.168358 78 1 0 -0.952057 1.821809 -2.531403 79 1 0 0.407197 2.943846 -2.308056 80 1 0 -1.200593 3.566314 -2.777690 81 6 0 -5.063772 0.573212 1.532699 82 1 0 -4.293744 -0.132302 1.859016 83 6 0 -3.077035 -1.387048 -0.015819 84 6 0 -3.504834 -1.323738 -1.364164 85 6 0 -4.338751 -2.342741 -1.853320 86 1 0 -4.679623 -2.290235 -2.885939 87 6 0 -4.726903 -3.411283 -1.053060 88 1 0 -5.377706 -4.188375 -1.451350 89 6 0 -4.268689 -3.486822 0.261662 90 1 0 -4.563661 -4.331922 0.878551 91 6 0 -3.445144 -2.489888 0.800246 92 6 0 -3.088292 -0.243128 -2.356987 93 1 0 -2.439656 0.470033 -1.847956 94 6 0 -4.289671 0.559497 -2.889845 95 1 0 -4.995532 -0.094730 -3.419799 96 1 0 -3.941337 1.327432 -3.593732 97 1 0 -4.818351 1.057511 -2.070590 98 6 0 -2.271968 -0.850658 -3.516119 99 1 0 -1.398342 -1.397121 -3.135042 100 1 0 -1.919727 -0.053423 -4.185247 101 1 0 -2.881145 -1.549456 -4.104971 102 6 0 -2.912580 -2.643921 2.223561 103 1 0 -2.836108 -1.639001 2.663983 104 6 0 -1.485685 -3.234364 2.177953 105 1 0 -1.512900 -4.244994 1.747515 106 1 0 -1.056049 -3.295183 3.187626 107 1 0 -0.824379 -2.617790 1.554846 108 6 0 -3.809266 -3.469664 3.161107 109 1 0 -4.842338 -3.098146 3.152304 110 1 0 -3.422158 -3.406702 4.186383 111 1 0 -3.822636 -4.531144 2.878644 112 6 0 -6.168779 -0.240479 0.835369 113 1 0 -6.591574 -0.974992 1.534183 114 1 0 -5.775009 -0.776694 -0.033766 115 1 0 -6.982339 0.418903 0.502816 116 6 0 -5.601727 1.249497 2.812118 117 1 0 -4.807910 1.808346 3.324427 118 1 0 -5.998366 0.489202 3.499303 119 1 0 -6.412647 1.950053 2.572954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760005 0.0415730 0.0354084 Leave Link 202 at Sun Oct 8 05:00:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10954.0623346074 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3358606533 Hartrees. Nuclear repulsion after empirical dispersion term = 10953.7264739541 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 05:00:54 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.63D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8729061943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 05:08:53 2017, MaxMem= 2147483648 cpu: 3709.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 05:08:54 2017, MaxMem= 2147483648 cpu: 4.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 -0.000163 0.000163 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25715257073 Leave Link 401 at Sun Oct 8 05:09:51 2017, MaxMem= 2147483648 cpu: 400.3 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22482854212 DIIS: error= 4.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22482854212 IErMin= 1 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.85D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=4.80D-03 OVMax= 5.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 E= -8421.22591643595 Delta-E= -0.001087893834 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22591643595 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 2.85D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-02 0.992D+00 Coeff: 0.829D-02 0.992D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=2.17D-03 DE=-1.09D-03 OVMax= 3.11D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.61D-06 CP: 1.00D+00 1.01D+00 E= -8421.22587025407 Delta-E= 0.000046181885 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22591643595 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02 0.725D+00 0.277D+00 Coeff: -0.229D-02 0.725D+00 0.277D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.86D-03 DE= 4.62D-05 OVMax= 3.14D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 1.01D+00 3.25D-01 E= -8421.22592306043 Delta-E= -0.000052806365 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22592306043 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.403D+00 0.187D+00 0.412D+00 Coeff: -0.191D-02 0.403D+00 0.187D+00 0.412D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.50D-04 DE=-5.28D-05 OVMax= 1.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22758878806 Delta-E= -0.001665727632 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22758878806 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 4.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.50D-04 DE=-1.67D-03 OVMax= 2.91D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -8421.22759202851 Delta-E= -0.000003240442 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22759202851 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 4.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D+00 0.654D+00 Coeff: 0.346D+00 0.654D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.51D-03 DE=-3.24D-06 OVMax= 9.19D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.56D-06 CP: 1.00D+00 1.00D+00 E= -8421.22756566139 Delta-E= 0.000026367117 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22759202851 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01 0.678D+00 0.300D+00 Coeff: 0.216D-01 0.678D+00 0.300D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=1.19D-03 DE= 2.64D-05 OVMax= 7.25D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.02D+00 2.53D-01 E= -8421.22759757017 Delta-E= -0.000031908778 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22759757017 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.455D+00 0.220D+00 0.330D+00 Coeff: -0.473D-02 0.455D+00 0.220D+00 0.330D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.98D-07 MaxDP=1.90D-04 DE=-3.19D-05 OVMax= 8.22D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 1.03D+00 3.18D-01 5.87D-01 E= -8421.22759845995 Delta-E= -0.000000889784 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22759845995 IErMin= 5 ErrMin= 3.15D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 3.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.188D+00 0.948D-01 0.194D+00 0.527D+00 Coeff: -0.451D-02 0.188D+00 0.948D-01 0.194D+00 0.527D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.76D-05 DE=-8.90D-07 OVMax= 7.78D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.03D+00 3.15D-01 5.84D-01 8.28D-01 E= -8421.22759847818 Delta-E= -0.000000018226 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22759847818 IErMin= 6 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 9.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.584D-01 0.307D-01 0.870D-01 0.381D+00 0.445D+00 Coeff: -0.225D-02 0.584D-01 0.307D-01 0.870D-01 0.381D+00 0.445D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.56D-08 MaxDP=1.06D-05 DE=-1.82D-08 OVMax= 3.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.03D+00 3.17D-01 5.91D-01 8.41D-01 CP: 8.31D-01 E= -8421.22759848534 Delta-E= -0.000000007160 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22759848534 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-03 0.752D-02 0.442D-02 0.295D-01 0.188D+00 0.348D+00 Coeff-Com: 0.424D+00 Coeff: -0.876D-03 0.752D-02 0.442D-02 0.295D-01 0.188D+00 0.348D+00 Coeff: 0.424D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=8.24D-06 DE=-7.16D-09 OVMax= 1.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 1.03D+00 3.17D-01 5.94D-01 8.60D-01 CP: 8.97D-01 8.16D-01 E= -8421.22759848688 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22759848688 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 7.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03-0.619D-02-0.316D-02 0.399D-02 0.575D-01 0.153D+00 Coeff-Com: 0.276D+00 0.519D+00 Coeff: -0.150D-03-0.619D-02-0.316D-02 0.399D-02 0.575D-01 0.153D+00 Coeff: 0.276D+00 0.519D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.56D-06 DE=-1.55D-09 OVMax= 5.80D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.03D+00 3.17D-01 5.99D-01 8.66D-01 CP: 9.20D-01 8.77D-01 8.51D-01 E= -8421.22759848655 Delta-E= 0.000000000331 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22759848688 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-04-0.588D-02-0.323D-02-0.362D-02-0.144D-02 0.328D-01 Coeff-Com: 0.102D+00 0.373D+00 0.507D+00 Coeff: 0.603D-04-0.588D-02-0.323D-02-0.362D-02-0.144D-02 0.328D-01 Coeff: 0.102D+00 0.373D+00 0.507D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.36D-09 MaxDP=3.04D-06 DE= 3.31D-10 OVMax= 3.40D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.61D-09 CP: 1.00D+00 1.03D+00 3.17D-01 6.00D-01 8.73D-01 CP: 9.26D-01 8.93D-01 9.49D-01 8.93D-01 E= -8421.22759848679 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -8421.22759848688 IErMin=10 ErrMin= 5.25D-08 ErrMax= 5.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-04-0.292D-02-0.169D-02-0.324D-02-0.125D-01-0.748D-02 Coeff-Com: 0.154D-01 0.151D+00 0.348D+00 0.512D+00 Coeff: 0.780D-04-0.292D-02-0.169D-02-0.324D-02-0.125D-01-0.748D-02 Coeff: 0.154D-01 0.151D+00 0.348D+00 0.512D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=5.76D-07 DE=-2.44D-10 OVMax= 1.09D-06 SCF Done: E(UB97D) = -8421.22759849 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403779822807D+03 PE=-4.191460655257D+04 EE= 1.413587265733D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 05:25:11 2017, MaxMem= 2147483648 cpu: 7256.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 05:25:13 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 05:25:13 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 05:27:39 2017, MaxMem= 2147483648 cpu: 1040.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.60922717D-01 2.76289864D-02-9.65939820D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000043223 -0.000261194 0.000021909 2 33 0.000155878 0.000320855 0.000284466 3 32 -0.000061702 -0.000167976 -0.000153681 4 6 0.000004645 -0.000092691 -0.000308287 5 6 -0.000249847 0.000040822 0.000201606 6 6 0.000042965 0.000002503 -0.000123790 7 1 0.000016430 0.000010549 -0.000011176 8 6 0.000000933 0.000060927 -0.000010171 9 1 -0.000013204 0.000014025 0.000002634 10 6 -0.000014281 0.000136760 0.000020514 11 1 0.000036434 0.000084363 -0.000082815 12 6 -0.000192866 -0.000109437 0.000090706 13 6 0.000043058 -0.000061049 -0.000006688 14 1 0.000082613 0.000024930 -0.000036839 15 6 0.000004783 0.000003099 0.000116340 16 1 -0.000037527 -0.000028994 -0.000038635 17 1 0.000008728 0.000048730 -0.000019300 18 1 -0.000042730 -0.000010405 -0.000023729 19 6 0.000024227 0.000005563 0.000042441 20 1 0.000040353 0.000009953 0.000032332 21 1 0.000050338 0.000056030 0.000004828 22 1 0.000009040 0.000013457 -0.000025013 23 6 0.000295554 0.000237410 0.000255090 24 1 -0.000086108 0.000037342 -0.000094192 25 6 0.000014845 -0.000081898 -0.000015869 26 1 -0.000088317 -0.000026354 0.000005829 27 1 -0.000047813 -0.000014738 -0.000024748 28 1 0.000074280 0.000018192 -0.000042558 29 6 0.000001368 -0.000089699 -0.000126659 30 1 0.000019429 -0.000005947 -0.000025317 31 1 -0.000013857 -0.000004323 -0.000023130 32 1 0.000021112 0.000001674 0.000001082 33 6 -0.000250201 -0.000041277 0.000282763 34 6 -0.000070803 0.000166516 0.000295600 35 6 0.000061683 -0.000009520 0.000097953 36 1 0.000031388 -0.000025331 0.000019253 37 6 -0.000074754 0.000095496 -0.000133061 38 1 -0.000000743 0.000004742 0.000025002 39 6 -0.000239155 -0.000022116 0.000043690 40 1 -0.000031220 -0.000026187 -0.000091769 41 6 0.000226331 -0.000212818 -0.000232514 42 6 0.000203008 0.000004317 -0.000076987 43 1 -0.000015573 0.000117567 0.000039436 44 6 -0.000094489 -0.000046364 -0.000003016 45 1 -0.000022220 0.000047755 -0.000018473 46 1 -0.000002665 -0.000014554 0.000038133 47 1 0.000009707 0.000011834 -0.000061714 48 6 -0.000015381 -0.000075243 0.000055578 49 1 -0.000014351 0.000085024 -0.000007970 50 1 -0.000041104 0.000014633 0.000024259 51 1 0.000064053 0.000000566 -0.000109998 52 6 -0.000104289 0.000159657 -0.000022395 53 1 0.000069044 0.000137232 -0.000065495 54 6 0.000315954 -0.000100566 -0.000008167 55 1 -0.000114084 0.000067596 0.000021910 56 1 0.000002552 0.000003090 -0.000001701 57 1 -0.000232117 0.000135546 0.000150002 58 6 0.000127862 -0.000008081 -0.000007852 59 1 0.000030829 -0.000054699 0.000012132 60 1 0.000063693 0.000025190 -0.000076557 61 1 -0.000015757 -0.000017389 0.000127019 62 6 0.000316181 0.000173415 0.000066742 63 6 0.000053651 0.000049890 0.000039341 64 6 -0.000049725 -0.000059430 -0.000005180 65 1 -0.000025142 -0.000025044 -0.000007314 66 6 0.000002575 0.000018543 0.000039569 67 1 0.000005673 0.000022729 -0.000008731 68 6 -0.000014545 -0.000080859 0.000005527 69 1 -0.000029262 -0.000029719 -0.000007765 70 6 -0.000036568 -0.000020038 -0.000051735 71 6 -0.000002799 0.000114488 -0.000117748 72 1 0.000048266 -0.000000641 0.000000848 73 6 -0.000078103 -0.000050542 0.000028710 74 1 0.000057155 0.000066063 -0.000021068 75 1 0.000061442 0.000007940 -0.000071937 76 1 0.000062034 -0.000180996 -0.000004221 77 6 0.000008550 -0.000134742 0.000046828 78 1 -0.000065617 -0.000060070 0.000012008 79 1 0.000054734 0.000023890 -0.000107706 80 1 -0.000033593 -0.000034516 0.000077587 81 6 -0.000044224 -0.000215420 0.000048621 82 1 -0.000142801 0.000032033 -0.000106190 83 6 -0.000073877 0.000141307 0.000135871 84 6 -0.000201690 -0.000037431 0.000169790 85 6 0.000070031 0.000139549 0.000081389 86 1 0.000020174 -0.000041644 0.000011168 87 6 -0.000002845 -0.000099309 -0.000085818 88 1 0.000000757 -0.000007808 0.000006816 89 6 0.000098616 -0.000040353 0.000025067 90 1 0.000019450 -0.000028800 -0.000084011 91 6 0.000149344 -0.000097701 -0.000177438 92 6 0.000214421 -0.000055048 -0.000089146 93 1 -0.000003001 -0.000065498 -0.000174168 94 6 0.000011388 0.000021878 0.000083243 95 1 0.000006703 0.000065776 -0.000041901 96 1 0.000009159 0.000011469 0.000014968 97 1 -0.000040139 0.000074865 -0.000059646 98 6 -0.000120990 -0.000139218 0.000099641 99 1 0.000005029 0.000006815 -0.000027004 100 1 0.000008947 0.000027727 -0.000008039 101 1 0.000005034 0.000014029 -0.000015831 102 6 -0.000186202 -0.000099208 0.000010979 103 1 -0.000010339 -0.000113700 -0.000053161 104 6 -0.000029440 -0.000006262 0.000002001 105 1 -0.000035596 0.000005517 0.000009139 106 1 0.000086037 -0.000000394 0.000006218 107 1 -0.000173001 -0.000003718 -0.000051704 108 6 0.000076464 -0.000032020 0.000029452 109 1 -0.000010988 0.000061414 0.000107258 110 1 0.000033109 0.000003812 0.000005937 111 1 -0.000052246 -0.000009447 0.000024746 112 6 0.000021093 0.000103145 -0.000027332 113 1 -0.000006920 0.000006195 0.000001854 114 1 0.000031062 -0.000018557 -0.000017090 115 1 -0.000000271 0.000000341 -0.000022211 116 6 0.000019342 0.000004724 0.000003800 117 1 0.000005194 -0.000002887 0.000009461 118 1 -0.000002538 0.000000701 0.000010664 119 1 -0.000011892 -0.000002333 0.000026607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320855 RMS 0.000090457 Leave Link 716 at Sun Oct 8 05:27:39 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979267 RMS 0.000153962 Search for a local minimum. Step number 80 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15396D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 DE= -4.89D-05 DEPred=-3.97D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 3.3636D-01 2.9891D-01 Trust test= 1.23D+00 RLast= 9.96D-02 DXMaxT set to 2.99D-01 ITU= 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 0 ITU= -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00145 0.00196 0.00212 0.00222 0.00228 Eigenvalues --- 0.00232 0.00232 0.00235 0.00237 0.00239 Eigenvalues --- 0.00249 0.00252 0.00254 0.00265 0.00277 Eigenvalues --- 0.00323 0.00343 0.00477 0.00653 0.00755 Eigenvalues --- 0.00825 0.00861 0.00982 0.01103 0.01215 Eigenvalues --- 0.01229 0.01265 0.01343 0.01366 0.01398 Eigenvalues --- 0.01450 0.01528 0.01815 0.02002 0.02025 Eigenvalues --- 0.02050 0.02082 0.02099 0.02110 0.02116 Eigenvalues --- 0.02119 0.02131 0.02143 0.02149 0.02163 Eigenvalues --- 0.02168 0.02174 0.02179 0.02189 0.02192 Eigenvalues --- 0.02199 0.02211 0.02274 0.02380 0.02509 Eigenvalues --- 0.02550 0.03140 0.03301 0.03397 0.03493 Eigenvalues --- 0.03715 0.03766 0.03814 0.03854 0.03932 Eigenvalues --- 0.03987 0.04033 0.04161 0.04679 0.04841 Eigenvalues --- 0.04849 0.04896 0.04936 0.04980 0.04992 Eigenvalues --- 0.05032 0.05154 0.05193 0.05294 0.05319 Eigenvalues --- 0.05363 0.05385 0.05404 0.05410 0.05420 Eigenvalues --- 0.05435 0.05443 0.05449 0.05457 0.05458 Eigenvalues --- 0.05461 0.05469 0.05474 0.05483 0.05513 Eigenvalues --- 0.05524 0.05534 0.05539 0.05546 0.05553 Eigenvalues --- 0.05555 0.05560 0.05567 0.05577 0.05586 Eigenvalues --- 0.05592 0.05597 0.05612 0.05622 0.05648 Eigenvalues --- 0.05673 0.05703 0.05738 0.05754 0.05816 Eigenvalues --- 0.06007 0.06096 0.06270 0.06774 0.07541 Eigenvalues --- 0.07833 0.08393 0.09054 0.10774 0.11587 Eigenvalues --- 0.12540 0.13313 0.14005 0.14698 0.14901 Eigenvalues --- 0.15232 0.15356 0.15425 0.15637 0.15676 Eigenvalues --- 0.15764 0.15864 0.15917 0.15925 0.15961 Eigenvalues --- 0.15973 0.15980 0.15986 0.15990 0.15992 Eigenvalues --- 0.15993 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16008 Eigenvalues --- 0.16010 0.16015 0.16019 0.16021 0.16025 Eigenvalues --- 0.16028 0.16035 0.16041 0.16051 0.16056 Eigenvalues --- 0.16064 0.16071 0.16081 0.16088 0.16104 Eigenvalues --- 0.16132 0.16146 0.16182 0.16228 0.16246 Eigenvalues --- 0.16280 0.16326 0.16350 0.16525 0.16728 Eigenvalues --- 0.16871 0.16894 0.17195 0.17427 0.17835 Eigenvalues --- 0.17971 0.18105 0.18370 0.18501 0.18673 Eigenvalues --- 0.18987 0.19109 0.19584 0.19894 0.20792 Eigenvalues --- 0.21495 0.21939 0.22164 0.22176 0.22197 Eigenvalues --- 0.22866 0.23220 0.23534 0.23588 0.23850 Eigenvalues --- 0.24286 0.24733 0.24816 0.24896 0.25161 Eigenvalues --- 0.25412 0.25567 0.26932 0.27181 0.27514 Eigenvalues --- 0.28097 0.28159 0.28229 0.28266 0.28305 Eigenvalues --- 0.28387 0.28390 0.28406 0.28449 0.28484 Eigenvalues --- 0.28543 0.28597 0.28681 0.28763 0.28815 Eigenvalues --- 0.29234 0.29545 0.29747 0.29898 0.30677 Eigenvalues --- 0.30761 0.31042 0.31428 0.31882 0.32224 Eigenvalues --- 0.33209 0.33388 0.33612 0.33750 0.33768 Eigenvalues --- 0.33788 0.33791 0.33793 0.33797 0.33801 Eigenvalues --- 0.33811 0.33814 0.33821 0.33828 0.33834 Eigenvalues --- 0.33842 0.33849 0.33866 0.33873 0.33880 Eigenvalues --- 0.33889 0.33890 0.33896 0.33900 0.33910 Eigenvalues --- 0.33914 0.33917 0.33927 0.33931 0.33938 Eigenvalues --- 0.33945 0.33957 0.33971 0.33993 0.34020 Eigenvalues --- 0.34030 0.34038 0.34050 0.34063 0.34097 Eigenvalues --- 0.34138 0.34173 0.34196 0.34235 0.34272 Eigenvalues --- 0.34297 0.34326 0.34434 0.34469 0.34477 Eigenvalues --- 0.34589 0.34667 0.34700 0.34890 0.34916 Eigenvalues --- 0.34916 0.34919 0.34921 0.34973 0.34990 Eigenvalues --- 0.35002 0.35026 0.35053 0.35192 0.35239 Eigenvalues --- 0.35316 0.35524 0.35544 0.36401 0.36934 Eigenvalues --- 0.37339 0.38723 0.39666 0.40115 0.40440 Eigenvalues --- 0.42261 0.42848 0.42987 0.43688 0.44703 Eigenvalues --- 0.44939 0.45262 0.45312 0.45443 0.45542 Eigenvalues --- 0.45583 0.45774 0.45935 0.46609 0.46646 Eigenvalues --- 0.46691 0.47100 0.49891 0.53622 0.61544 Eigenvalues --- 0.69869 0.77089 0.87862 1.00683 1.13702 Eigenvalues --- 1.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-2.01234212D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -8.80D-05 SmlDif= 1.00D-05 RMS Error= 0.3019838107D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.11831 0.10299 -0.21446 0.08454 -0.09138 Iteration 1 RMS(Cart)= 0.01685492 RMS(Int)= 0.00013616 Iteration 2 RMS(Cart)= 0.00022327 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 ITry= 1 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 2.99D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73292 0.00015 -0.00098 -0.00152 -0.00250 4.73043 R2 3.79601 0.00016 -0.00006 0.00083 0.00076 3.79677 R3 3.80620 -0.00049 0.00064 -0.00074 -0.00010 3.80610 R4 4.68777 0.00013 -0.00101 0.00083 -0.00018 4.68759 R5 3.80551 0.00036 0.00027 0.00022 0.00049 3.80600 R6 3.81375 -0.00023 0.00023 0.00057 0.00081 3.81456 R7 2.68007 0.00003 -0.00008 -0.00013 -0.00020 2.67987 R8 2.68541 -0.00007 0.00012 0.00023 0.00035 2.68577 R9 2.65141 -0.00007 0.00004 -0.00017 -0.00013 2.65128 R10 2.88264 0.00015 0.00001 -0.00017 -0.00017 2.88248 R11 2.05705 0.00001 0.00000 0.00004 0.00004 2.05709 R12 2.63070 -0.00007 -0.00005 -0.00014 -0.00019 2.63051 R13 2.05772 0.00001 -0.00001 0.00000 0.00000 2.05772 R14 2.62997 0.00006 0.00003 0.00004 0.00007 2.63005 R15 2.05728 -0.00009 -0.00002 -0.00009 -0.00011 2.05717 R16 2.64950 0.00018 -0.00001 0.00009 0.00008 2.64958 R17 2.88891 -0.00008 0.00004 0.00005 0.00010 2.88901 R18 2.07073 0.00003 0.00007 0.00006 0.00013 2.07086 R19 2.91345 0.00003 -0.00004 0.00000 -0.00004 2.91341 R20 2.91222 -0.00002 0.00004 -0.00004 0.00000 2.91222 R21 2.07495 0.00003 -0.00002 0.00011 0.00009 2.07504 R22 2.07501 0.00003 -0.00001 0.00000 -0.00001 2.07500 R23 2.07402 -0.00001 0.00001 -0.00001 0.00000 2.07402 R24 2.07399 -0.00001 -0.00003 -0.00019 -0.00022 2.07377 R25 2.07570 0.00007 -0.00002 0.00006 0.00005 2.07575 R26 2.07666 0.00001 -0.00001 0.00000 -0.00001 2.07664 R27 2.06384 -0.00012 -0.00004 0.00017 0.00013 2.06397 R28 2.90874 0.00014 -0.00016 -0.00010 -0.00026 2.90848 R29 2.91820 -0.00017 0.00019 -0.00006 0.00013 2.91833 R30 2.07617 0.00007 -0.00004 0.00008 0.00004 2.07622 R31 2.07578 0.00000 0.00002 0.00004 0.00006 2.07584 R32 2.06861 0.00007 -0.00005 -0.00004 -0.00008 2.06852 R33 2.07434 -0.00001 0.00000 -0.00001 -0.00001 2.07433 R34 2.07657 -0.00001 0.00001 -0.00002 -0.00001 2.07656 R35 2.07525 -0.00002 0.00001 -0.00006 -0.00006 2.07520 R36 2.68086 -0.00035 0.00015 -0.00031 -0.00016 2.68070 R37 2.68048 -0.00025 0.00002 -0.00010 -0.00008 2.68040 R38 2.65183 -0.00002 0.00009 0.00002 0.00010 2.65193 R39 2.88535 0.00014 -0.00005 -0.00025 -0.00029 2.88506 R40 2.05708 -0.00002 0.00001 0.00002 0.00003 2.05712 R41 2.63146 -0.00002 -0.00011 -0.00030 -0.00041 2.63105 R42 2.05789 -0.00001 0.00002 0.00002 0.00004 2.05793 R43 2.63182 0.00009 0.00008 0.00016 0.00024 2.63206 R44 2.05558 -0.00004 -0.00015 -0.00029 -0.00044 2.05514 R45 2.64924 0.00003 0.00007 0.00005 0.00013 2.64937 R46 2.88834 0.00021 0.00017 0.00038 0.00055 2.88888 R47 2.06179 0.00012 -0.00016 0.00000 -0.00016 2.06164 R48 2.91341 0.00012 -0.00018 -0.00012 -0.00030 2.91312 R49 2.91238 0.00002 0.00010 0.00011 0.00021 2.91259 R50 2.07652 -0.00003 0.00004 0.00003 0.00007 2.07659 R51 2.07587 -0.00004 0.00001 -0.00003 -0.00002 2.07585 R52 2.06881 -0.00005 0.00002 -0.00012 -0.00010 2.06871 R53 2.07221 -0.00001 0.00009 0.00023 0.00031 2.07252 R54 2.07625 0.00000 -0.00002 -0.00005 -0.00007 2.07618 R55 2.07555 0.00005 -0.00003 0.00005 0.00002 2.07557 R56 2.07460 0.00009 -0.00006 -0.00016 -0.00022 2.07438 R57 2.91088 0.00002 0.00004 0.00066 0.00071 2.91158 R58 2.91077 -0.00004 -0.00003 -0.00032 -0.00035 2.91042 R59 2.07364 -0.00011 -0.00002 -0.00032 -0.00035 2.07330 R60 2.07648 0.00000 0.00001 -0.00004 -0.00003 2.07645 R61 2.07406 -0.00010 0.00018 0.00017 0.00034 2.07440 R62 2.07413 -0.00004 0.00005 0.00016 0.00020 2.07433 R63 2.07529 -0.00006 0.00000 -0.00011 -0.00011 2.07518 R64 2.07518 0.00000 -0.00001 0.00009 0.00008 2.07526 R65 2.67896 0.00036 -0.00012 -0.00019 -0.00031 2.67865 R66 2.68524 -0.00021 0.00020 -0.00016 0.00003 2.68527 R67 2.65155 0.00002 -0.00005 0.00001 -0.00004 2.65152 R68 2.88370 0.00001 -0.00015 0.00042 0.00026 2.88396 R69 2.05680 0.00003 0.00002 0.00000 0.00002 2.05682 R70 2.63023 -0.00004 -0.00009 -0.00006 -0.00015 2.63008 R71 2.05786 -0.00001 -0.00001 -0.00001 -0.00001 2.05785 R72 2.63052 -0.00013 0.00004 0.00012 0.00016 2.63068 R73 2.05728 -0.00004 0.00001 -0.00001 0.00001 2.05728 R74 2.65011 -0.00004 0.00000 0.00003 0.00003 2.65014 R75 2.89164 -0.00013 0.00008 -0.00017 -0.00009 2.89154 R76 2.07028 -0.00003 -0.00003 -0.00002 -0.00006 2.07023 R77 2.91339 0.00011 -0.00015 0.00019 0.00004 2.91343 R78 2.90993 -0.00002 -0.00018 -0.00035 -0.00053 2.90941 R79 2.07519 0.00000 0.00004 -0.00001 0.00003 2.07522 R80 2.07322 -0.00006 0.00003 0.00004 0.00007 2.07328 R81 2.07200 0.00002 0.00000 0.00012 0.00011 2.07211 R82 2.07223 -0.00006 0.00002 0.00001 0.00003 2.07226 R83 2.07348 -0.00005 0.00009 0.00014 0.00023 2.07370 R84 2.07701 -0.00004 0.00003 -0.00007 -0.00005 2.07697 R85 2.06765 0.00011 -0.00010 -0.00011 -0.00021 2.06744 R86 2.90883 0.00013 -0.00008 0.00009 0.00001 2.90884 R87 2.91757 0.00003 -0.00004 -0.00020 -0.00024 2.91734 R88 2.67585 0.00007 0.00008 0.00005 0.00013 2.67598 R89 2.68429 -0.00039 0.00024 0.00019 0.00043 2.68472 R90 2.65441 0.00006 0.00002 0.00011 0.00012 2.65454 R91 2.88264 0.00017 -0.00005 0.00002 -0.00003 2.88261 R92 2.05733 0.00000 0.00001 0.00002 0.00003 2.05737 R93 2.62724 -0.00013 0.00003 -0.00034 -0.00032 2.62692 R94 2.05803 -0.00001 0.00001 0.00001 0.00002 2.05805 R95 2.63491 -0.00002 -0.00001 0.00009 0.00008 2.63499 R96 2.05429 -0.00007 0.00002 -0.00017 -0.00015 2.05414 R97 2.64708 -0.00001 -0.00004 -0.00005 -0.00008 2.64700 R98 2.88651 0.00017 0.00003 0.00065 0.00068 2.88718 R99 2.06010 -0.00003 -0.00011 -0.00015 -0.00026 2.05983 R100 2.91009 -0.00007 -0.00008 -0.00028 -0.00036 2.90973 R101 2.91476 0.00001 -0.00003 0.00006 0.00003 2.91479 R102 2.07621 0.00007 -0.00005 0.00005 0.00000 2.07621 R103 2.07571 -0.00002 0.00001 -0.00002 -0.00001 2.07570 R104 2.06897 -0.00009 0.00008 0.00002 0.00010 2.06907 R105 2.07618 -0.00001 0.00003 -0.00001 0.00002 2.07620 R106 2.07645 -0.00002 0.00003 0.00002 0.00005 2.07651 R107 2.07540 0.00002 -0.00002 -0.00002 -0.00005 2.07535 R108 2.07843 0.00007 0.00004 0.00021 0.00025 2.07868 R109 2.91945 0.00016 0.00016 0.00032 0.00048 2.91993 R110 2.90606 0.00013 -0.00013 -0.00004 -0.00018 2.90588 R111 2.07646 0.00001 -0.00003 -0.00002 -0.00005 2.07641 R112 2.07675 -0.00003 0.00001 -0.00003 -0.00002 2.07672 R113 2.07505 0.00011 -0.00002 0.00001 -0.00001 2.07504 R114 2.07469 -0.00002 -0.00001 -0.00005 -0.00005 2.07464 R115 2.07441 -0.00001 -0.00002 -0.00003 -0.00005 2.07436 R116 2.07586 0.00000 -0.00001 -0.00013 -0.00013 2.07573 R117 2.07578 0.00001 0.00001 -0.00004 -0.00003 2.07575 R118 2.06835 0.00000 0.00000 0.00003 0.00003 2.06838 R119 2.07634 0.00000 0.00000 0.00001 0.00001 2.07635 R120 2.07433 0.00000 -0.00002 -0.00002 -0.00004 2.07429 R121 2.07663 0.00001 -0.00001 0.00001 0.00000 2.07664 R122 2.07489 -0.00001 0.00000 0.00001 0.00001 2.07490 A1 1.96295 -0.00055 -0.00135 -0.00145 -0.00281 1.96015 A2 1.62611 0.00019 -0.00015 -0.00121 -0.00136 1.62474 A3 1.74056 0.00027 0.00045 -0.00053 -0.00009 1.74047 A4 1.98666 0.00071 0.00056 0.00016 0.00072 1.98739 A5 1.62517 -0.00026 -0.00059 -0.00026 -0.00085 1.62432 A6 1.71502 -0.00001 -0.00009 0.00026 0.00017 1.71519 A7 1.81108 0.00025 0.00231 0.00138 0.00370 1.81478 A8 2.14469 -0.00028 -0.00034 0.00049 0.00015 2.14484 A9 2.04941 0.00029 0.00033 -0.00026 0.00007 2.04948 A10 2.08904 -0.00001 0.00001 -0.00026 -0.00024 2.08879 A11 2.07364 0.00013 -0.00002 0.00036 0.00034 2.07398 A12 2.16595 -0.00004 0.00002 0.00025 0.00027 2.16622 A13 2.04360 -0.00009 -0.00001 -0.00061 -0.00061 2.04298 A14 2.07409 0.00002 0.00002 -0.00001 0.00000 2.07409 A15 2.12127 -0.00007 0.00008 -0.00005 0.00003 2.12130 A16 2.08778 0.00005 -0.00009 0.00006 -0.00003 2.08775 A17 2.10082 0.00001 -0.00009 -0.00011 -0.00020 2.10063 A18 2.08007 -0.00002 0.00000 -0.00006 -0.00006 2.08002 A19 2.10183 0.00001 0.00009 0.00015 0.00024 2.10207 A20 2.09116 -0.00012 0.00012 -0.00013 -0.00001 2.09115 A21 2.11957 0.00008 -0.00004 0.00006 0.00002 2.11959 A22 2.07242 0.00004 -0.00008 0.00006 -0.00002 2.07241 A23 2.07546 -0.00012 0.00003 -0.00003 0.00001 2.07547 A24 2.17048 -0.00026 0.00022 -0.00030 -0.00007 2.17040 A25 2.03604 0.00039 -0.00025 0.00031 0.00006 2.03610 A26 1.90137 0.00004 0.00014 0.00045 0.00059 1.90196 A27 1.95705 -0.00028 0.00018 -0.00123 -0.00105 1.95600 A28 1.94178 0.00026 -0.00028 0.00029 0.00001 1.94179 A29 1.84852 0.00009 -0.00015 0.00076 0.00061 1.84912 A30 1.87778 -0.00012 0.00025 0.00087 0.00112 1.87889 A31 1.93299 0.00000 -0.00012 -0.00099 -0.00111 1.93188 A32 1.94725 -0.00010 0.00025 -0.00025 0.00000 1.94725 A33 1.91203 0.00007 -0.00021 -0.00010 -0.00031 1.91171 A34 1.93480 0.00000 -0.00002 0.00015 0.00014 1.93494 A35 1.88509 0.00001 -0.00004 -0.00012 -0.00016 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-0.90718 0.00002 -0.00040 0.00260 0.00221 -0.90498 D301 -3.00290 0.00003 -0.00034 0.00251 0.00217 -3.00073 D302 1.20598 0.00007 -0.00056 0.00300 0.00243 1.20842 D303 1.17474 -0.00001 -0.00047 0.00208 0.00162 1.17636 D304 -0.92097 -0.00001 -0.00041 0.00199 0.00158 -0.91939 D305 -2.99528 0.00004 -0.00063 0.00248 0.00185 -2.99343 D306 -3.07829 -0.00004 -0.00039 0.00187 0.00148 -3.07682 D307 1.10918 -0.00004 -0.00033 0.00177 0.00144 1.11062 D308 -0.96512 0.00001 -0.00056 0.00226 0.00170 -0.96342 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.148897 0.001800 NO RMS Displacement 0.016853 0.001200 NO Predicted change in Energy=-2.951264D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 05:28:05 2017, MaxMem= 2147483648 cpu: 160.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.74D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.964985 -0.293663 0.864283 2 33 0 -1.945855 0.057673 0.828076 3 32 0 -0.015152 -0.387996 -0.664227 4 6 0 3.401567 -1.593722 0.332468 5 6 0 3.122490 -2.840370 -0.283220 6 6 0 4.192836 -3.623809 -0.740368 7 1 0 3.977452 -4.565487 -1.242185 8 6 0 5.514940 -3.229290 -0.555762 9 1 0 6.330732 -3.847996 -0.926420 10 6 0 5.781444 -2.055069 0.142219 11 1 0 6.811839 -1.765993 0.341698 12 6 0 4.747568 -1.231747 0.610315 13 6 0 1.717831 -3.400485 -0.482899 14 1 0 1.001963 -2.766259 0.052062 15 6 0 1.565902 -4.811644 0.119108 16 1 0 2.197283 -5.543140 -0.402446 17 1 0 0.521712 -5.138982 0.028477 18 1 0 1.842371 -4.815346 1.181232 19 6 0 1.322030 -3.398435 -1.972282 20 1 0 1.391752 -2.390679 -2.401040 21 1 0 0.289130 -3.751236 -2.095633 22 1 0 1.989217 -4.058635 -2.543778 23 6 0 5.159932 -0.025679 1.454459 24 1 0 4.260756 0.491210 1.796832 25 6 0 6.000583 0.991352 0.662133 26 1 0 6.934644 0.531404 0.311293 27 1 0 6.261458 1.844001 1.303701 28 1 0 5.447949 1.367468 -0.204650 29 6 0 5.902697 -0.482494 2.729030 30 1 0 5.295140 -1.193743 3.303413 31 1 0 6.122101 0.386350 3.365021 32 1 0 6.854289 -0.970280 2.479105 33 6 0 2.685567 1.379551 0.005382 34 6 0 3.003301 1.456012 -1.375029 35 6 0 3.398652 2.694159 -1.904229 36 1 0 3.653954 2.755480 -2.960670 37 6 0 3.470855 3.836109 -1.110997 38 1 0 3.766856 4.789159 -1.546914 39 6 0 3.172117 3.748144 0.246568 40 1 0 3.243243 4.637564 0.868342 41 6 0 2.795388 2.529509 0.828430 42 6 0 2.973070 0.271626 -2.337913 43 1 0 2.577841 -0.599328 -1.813078 44 6 0 4.394422 -0.099740 -2.805070 45 1 0 4.854935 0.738739 -3.345831 46 1 0 4.351828 -0.964037 -3.481725 47 1 0 5.029893 -0.359276 -1.952300 48 6 0 2.052643 0.528910 -3.547105 49 1 0 1.036473 0.779433 -3.219297 50 1 0 2.006641 -0.369548 -4.177764 51 1 0 2.427909 1.356186 -4.164479 52 6 0 2.500808 2.497125 2.328161 53 1 0 2.606711 1.459121 2.669196 54 6 0 1.042629 2.909183 2.607115 55 1 0 0.877211 3.949359 2.299888 56 1 0 0.815101 2.819682 3.678378 57 1 0 0.341978 2.274677 2.049000 58 6 0 3.483049 3.335850 3.167049 59 1 0 4.523387 3.076098 2.932210 60 1 0 3.307150 3.150111 4.234974 61 1 0 3.350847 4.411955 2.992352 62 6 0 -3.051557 1.648377 0.277182 63 6 0 -2.525635 2.767974 -0.415029 64 6 0 -3.412517 3.748140 -0.885631 65 1 0 -3.013308 4.591185 -1.446501 66 6 0 -4.779894 3.672586 -0.637408 67 1 0 -5.451508 4.440566 -1.018184 68 6 0 -5.273765 2.624382 0.134142 69 1 0 -6.334054 2.586220 0.378126 70 6 0 -4.431711 1.610416 0.613235 71 6 0 -1.038624 2.995436 -0.672172 72 1 0 -0.464539 2.250273 -0.110641 73 6 0 -0.576290 4.375900 -0.164764 74 1 0 -1.020990 5.187321 -0.756195 75 1 0 0.515466 4.447282 -0.246480 76 1 0 -0.860633 4.520226 0.884362 77 6 0 -0.677361 2.827119 -2.159283 78 1 0 -0.947994 1.828279 -2.522044 79 1 0 0.402860 2.960663 -2.298858 80 1 0 -1.209261 3.570881 -2.769105 81 6 0 -5.067850 0.564387 1.531100 82 1 0 -4.297523 -0.140864 1.856904 83 6 0 -3.072878 -1.386889 -0.019107 84 6 0 -3.499319 -1.319543 -1.367761 85 6 0 -4.330482 -2.338718 -1.861413 86 1 0 -4.671063 -2.282807 -2.893968 87 6 0 -4.716378 -3.411256 -1.065713 88 1 0 -5.365457 -4.188127 -1.467272 89 6 0 -4.258389 -3.491277 0.248868 90 1 0 -4.551999 -4.339742 0.861634 91 6 0 -3.437632 -2.494662 0.792162 92 6 0 -3.085014 -0.234780 -2.356960 93 1 0 -2.442691 0.481448 -1.844542 94 6 0 -4.288515 0.561662 -2.893743 95 1 0 -4.989621 -0.095801 -3.425995 96 1 0 -3.941862 1.331606 -3.596256 97 1 0 -4.822202 1.056723 -2.075875 98 6 0 -2.259381 -0.836554 -3.512520 99 1 0 -1.383476 -1.376011 -3.126688 100 1 0 -1.909823 -0.037033 -4.180370 101 1 0 -2.860430 -1.540278 -4.103805 102 6 0 -2.904421 -2.651778 2.215280 103 1 0 -2.835552 -1.647932 2.659721 104 6 0 -1.473174 -3.232130 2.167910 105 1 0 -1.493267 -4.241098 1.733268 106 1 0 -1.043541 -3.294101 3.177503 107 1 0 -0.815638 -2.608531 1.547821 108 6 0 -3.794428 -3.487720 3.149998 109 1 0 -4.830722 -3.125358 3.142008 110 1 0 -3.408140 -3.424173 4.175519 111 1 0 -3.798546 -4.548496 2.864889 112 6 0 -6.168194 -0.248594 0.825611 113 1 0 -6.589205 -0.989885 1.518290 114 1 0 -5.770628 -0.776902 -0.046654 115 1 0 -6.983929 0.409725 0.496276 116 6 0 -5.612583 1.233503 2.811269 117 1 0 -4.822306 1.791764 3.329607 118 1 0 -6.010376 0.469129 3.493246 119 1 0 -6.424198 1.933169 2.571838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760224 0.0416105 0.0354137 Leave Link 202 at Sun Oct 8 05:28:06 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10956.4727427822 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3360646427 Hartrees. Nuclear repulsion after empirical dispersion term = 10956.1366781395 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 05:28:06 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.54D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8722700321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1554 1554 1554 1554 1554 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 05:36:08 2017, MaxMem= 2147483648 cpu: 3723.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 05:36:08 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000462 -0.000204 -0.000233 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0066 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25704203011 Leave Link 401 at Sun Oct 8 05:36:53 2017, MaxMem= 2147483648 cpu: 354.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22472435617 DIIS: error= 6.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22472435617 IErMin= 1 ErrMin= 6.54D-04 ErrMax= 6.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=4.42D-03 OVMax= 6.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 E= -8421.22592871049 Delta-E= -0.001204354317 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22592871049 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 3.09D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-02 0.995D+00 Coeff: 0.531D-02 0.995D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.98D-06 MaxDP=1.85D-03 DE=-1.20D-03 OVMax= 6.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.98D-06 CP: 1.00D+00 9.99D-01 E= -8421.22588145720 Delta-E= 0.000047253285 Rises=F Damp=F DIIS: error= 8.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22592871049 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 8.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.737D+00 0.265D+00 Coeff: -0.246D-02 0.737D+00 0.265D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=1.50D-03 DE= 4.73D-05 OVMax= 7.33D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.01D+00 2.50D-01 E= -8421.22593330593 Delta-E= -0.000051848729 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22593330593 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.443D+00 0.196D+00 0.363D+00 Coeff: -0.213D-02 0.443D+00 0.196D+00 0.363D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=4.10D-04 DE=-5.18D-05 OVMax= 2.55D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22761657665 Delta-E= -0.001683270719 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22761657665 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 4.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=4.10D-04 DE=-1.68D-03 OVMax= 4.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -8421.22761323034 Delta-E= 0.000003346311 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22761657665 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D+00 0.512D+00 Coeff: 0.488D+00 0.512D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=1.69D-03 DE= 3.35D-06 OVMax= 9.96D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.34D-06 CP: 1.00D+00 9.82D-01 E= -8421.22759342049 Delta-E= 0.000019809853 Rises=F Damp=F DIIS: error= 9.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22761657665 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-01 0.593D+00 0.378D+00 Coeff: 0.284D-01 0.593D+00 0.378D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.22D-03 DE= 1.98D-05 OVMax= 7.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.02D+00 3.29D-01 E= -8421.22762533020 Delta-E= -0.000031909716 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22762533020 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.419D+00 0.285D+00 0.300D+00 Coeff: -0.424D-02 0.419D+00 0.285D+00 0.300D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.11D-04 DE=-3.19D-05 OVMax= 1.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 1.02D+00 3.97D-01 4.54D-01 E= -8421.22762674503 Delta-E= -0.000001414832 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22762674503 IErMin= 5 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02 0.207D+00 0.144D+00 0.198D+00 0.456D+00 Coeff: -0.500D-02 0.207D+00 0.144D+00 0.198D+00 0.456D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=4.65D-05 DE=-1.41D-06 OVMax= 1.09D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.02D+00 3.95D-01 4.88D-01 7.95D-01 E= -8421.22762678541 Delta-E= -0.000000040371 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22762678541 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.628D-01 0.458D-01 0.876D-01 0.356D+00 0.451D+00 Coeff: -0.266D-02 0.628D-01 0.458D-01 0.876D-01 0.356D+00 0.451D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=1.16D-05 DE=-4.04D-08 OVMax= 4.06D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.02D+00 3.95D-01 4.88D-01 8.09D-01 CP: 8.23D-01 E= -8421.22762679938 Delta-E= -0.000000013973 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22762679938 IErMin= 7 ErrMin= 6.65D-07 ErrMax= 6.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 4.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.666D-02 0.561D-02 0.241D-01 0.153D+00 0.285D+00 Coeff-Com: 0.527D+00 Coeff: -0.857D-03 0.666D-02 0.561D-02 0.241D-01 0.153D+00 0.285D+00 Coeff: 0.527D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=5.55D-06 DE=-1.40D-08 OVMax= 1.80D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.02D+00 3.96D-01 4.91D-01 8.26D-01 CP: 8.65D-01 9.40D-01 E= -8421.22762680004 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22762680004 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03-0.482D-02-0.320D-02 0.280D-02 0.454D-01 0.118D+00 Coeff-Com: 0.337D+00 0.505D+00 Coeff: -0.171D-03-0.482D-02-0.320D-02 0.280D-02 0.454D-01 0.118D+00 Coeff: 0.337D+00 0.505D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.79D-06 DE=-6.62D-10 OVMax= 7.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.02D+00 3.96D-01 4.93D-01 8.35D-01 CP: 8.80D-01 9.79D-01 9.33D-01 E= -8421.22762680044 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22762680044 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-04-0.504D-02-0.365D-02-0.310D-02 0.817D-03 0.259D-01 Coeff-Com: 0.135D+00 0.365D+00 0.485D+00 Coeff: 0.542D-04-0.504D-02-0.365D-02-0.310D-02 0.817D-03 0.259D-01 Coeff: 0.135D+00 0.365D+00 0.485D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=1.33D-06 DE=-4.00D-10 OVMax= 3.36D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.79D-09 CP: 1.00D+00 1.02D+00 3.96D-01 4.95D-01 8.37D-01 CP: 8.90D-01 9.99D-01 1.00D+00 8.71D-01 E= -8421.22762680058 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22762680058 IErMin=10 ErrMin= 6.32D-08 ErrMax= 6.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-04-0.257D-02-0.195D-02-0.284D-02-0.990D-02-0.775D-02 Coeff-Com: 0.250D-01 0.157D+00 0.362D+00 0.481D+00 Coeff: 0.710D-04-0.257D-02-0.195D-02-0.284D-02-0.990D-02-0.775D-02 Coeff: 0.250D-01 0.157D+00 0.362D+00 0.481D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.13D-06 DE=-1.38D-10 OVMax= 1.33D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.65D-09 CP: 1.00D+00 1.02D+00 3.96D-01 4.95D-01 8.39D-01 CP: 8.94D-01 1.01D+00 1.03D+00 9.81D-01 8.48D-01 E= -8421.22762680060 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -8421.22762680060 IErMin=11 ErrMin= 3.14D-08 ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.846D-03-0.694D-03-0.142D-02-0.765D-02-0.118D-01 Coeff-Com: -0.124D-01 0.326D-01 0.159D+00 0.361D+00 0.482D+00 Coeff: 0.485D-04-0.846D-03-0.694D-03-0.142D-02-0.765D-02-0.118D-01 Coeff: -0.124D-01 0.326D-01 0.159D+00 0.361D+00 0.482D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=4.09D-07 DE=-2.55D-11 OVMax= 7.01D-07 SCF Done: E(UB97D) = -8421.22762680 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403780379448D+03 PE=-4.191942990219D+04 EE= 1.413828521780D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 05:53:12 2017, MaxMem= 2147483648 cpu: 7772.1 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 05:53:14 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 05:53:14 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 05:55:10 2017, MaxMem= 2147483648 cpu: 926.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.53832485D-01 2.65480740D-02-9.76508599D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000178165 -0.000170601 0.000091061 2 33 0.000232498 0.000284263 0.000108761 3 32 0.000290781 -0.000187766 -0.000098503 4 6 -0.000081231 -0.000207195 -0.000253392 5 6 -0.000218488 0.000106060 0.000417894 6 6 -0.000003103 -0.000060860 -0.000256204 7 1 0.000007785 -0.000053643 -0.000054314 8 6 -0.000033178 0.000047624 0.000003455 9 1 -0.000031198 -0.000004916 0.000016259 10 6 0.000049991 0.000130434 0.000015602 11 1 0.000004448 0.000059067 -0.000060395 12 6 -0.000172261 -0.000078972 0.000008733 13 6 -0.000079050 0.000066274 -0.000079163 14 1 0.000015738 0.000047727 -0.000124272 15 6 0.000125102 0.000074982 0.000165326 16 1 0.000008480 -0.000047644 0.000007440 17 1 0.000010505 0.000062265 0.000013238 18 1 -0.000041679 0.000001500 -0.000029549 19 6 0.000089099 0.000067410 0.000066478 20 1 0.000019910 -0.000099214 0.000015230 21 1 0.000056970 0.000011102 0.000003093 22 1 0.000009468 0.000009964 -0.000020381 23 6 0.000384898 0.000345446 0.000278831 24 1 -0.000158140 -0.000022044 -0.000170209 25 6 -0.000035326 -0.000102430 -0.000038278 26 1 -0.000098142 -0.000009274 0.000016516 27 1 -0.000044014 -0.000012049 -0.000048658 28 1 0.000094137 0.000021371 -0.000064032 29 6 0.000033049 -0.000111855 -0.000117250 30 1 0.000010237 0.000002343 -0.000027064 31 1 -0.000021373 -0.000006149 -0.000018894 32 1 0.000009948 0.000024931 -0.000018187 33 6 -0.000161583 0.000227171 0.000127432 34 6 -0.000177366 -0.000043916 0.000394176 35 6 -0.000041428 -0.000003041 0.000118373 36 1 0.000096747 -0.000069230 0.000036962 37 6 -0.000009392 0.000040687 -0.000184137 38 1 -0.000045553 0.000009390 0.000040755 39 6 -0.000228314 0.000042111 0.000121681 40 1 -0.000027664 -0.000059691 0.000063474 41 6 0.000260055 -0.000451778 -0.000140332 42 6 0.000280822 -0.000050372 -0.000123931 43 1 -0.000176257 0.000201524 0.000032514 44 6 -0.000125774 -0.000042359 -0.000063391 45 1 -0.000043989 0.000094727 -0.000033184 46 1 0.000001995 -0.000009859 0.000022257 47 1 0.000003988 0.000032974 -0.000013816 48 6 0.000022394 -0.000093455 0.000097581 49 1 -0.000120573 0.000094769 -0.000091163 50 1 -0.000013056 0.000037763 0.000026781 51 1 0.000058440 0.000009336 -0.000093837 52 6 0.000031635 0.000178604 -0.000050034 53 1 0.000077788 0.000162929 -0.000061337 54 6 0.000321567 -0.000151500 -0.000160202 55 1 -0.000019016 0.000067543 0.000018091 56 1 -0.000035383 -0.000001619 0.000003534 57 1 -0.000258224 0.000031104 0.000320027 58 6 0.000003989 -0.000005185 -0.000069729 59 1 0.000025412 0.000007428 0.000062995 60 1 0.000049239 -0.000011485 -0.000066424 61 1 0.000090747 -0.000011667 -0.000012021 62 6 0.000304029 0.000344453 0.000005709 63 6 -0.000042291 -0.000056182 -0.000044678 64 6 -0.000060770 -0.000053056 0.000050273 65 1 0.000014819 -0.000019497 -0.000004155 66 6 0.000046844 0.000075171 0.000066425 67 1 0.000013052 0.000028829 -0.000022728 68 6 0.000004687 -0.000124442 -0.000083380 69 1 -0.000037549 -0.000032824 -0.000007129 70 6 -0.000015877 -0.000055055 -0.000179620 71 6 0.000033245 0.000146986 0.000056031 72 1 0.000054327 0.000033446 -0.000008097 73 6 -0.000141290 -0.000032683 0.000090005 74 1 0.000016444 0.000051457 -0.000017781 75 1 0.000020366 0.000003084 -0.000173535 76 1 0.000096216 -0.000226073 -0.000002331 77 6 -0.000064879 -0.000164294 -0.000021220 78 1 -0.000050325 -0.000088916 -0.000027229 79 1 0.000084130 0.000079791 -0.000101332 80 1 0.000000798 -0.000046238 0.000123561 81 6 -0.000010664 -0.000292140 0.000038388 82 1 -0.000217580 0.000060677 -0.000063493 83 6 -0.000201190 0.000139705 0.000116039 84 6 -0.000085997 0.000011692 0.000274787 85 6 0.000017572 0.000100235 0.000052899 86 1 -0.000002242 -0.000009499 0.000022542 87 6 0.000014455 -0.000026972 -0.000060328 88 1 -0.000013399 -0.000010351 0.000007487 89 6 0.000087781 -0.000029307 0.000109751 90 1 -0.000037391 0.000016587 0.000053895 91 6 0.000159261 -0.000223124 -0.000108880 92 6 0.000047778 -0.000050007 -0.000043517 93 1 -0.000073510 -0.000045969 -0.000051833 94 6 0.000064573 0.000001084 0.000088225 95 1 0.000007472 0.000024198 -0.000060222 96 1 0.000000842 0.000012601 0.000023037 97 1 -0.000023735 0.000051335 -0.000055666 98 6 -0.000083888 -0.000182219 0.000091300 99 1 0.000034519 0.000077345 -0.000138206 100 1 0.000008643 0.000028813 0.000004669 101 1 0.000009119 0.000024302 -0.000003953 102 6 -0.000224171 -0.000151186 -0.000064974 103 1 -0.000087620 -0.000044523 -0.000070340 104 6 0.000058607 -0.000053756 -0.000022907 105 1 -0.000027615 0.000002777 0.000013532 106 1 0.000100238 0.000010880 0.000010401 107 1 -0.000133214 0.000042535 -0.000027746 108 6 0.000165651 0.000005723 -0.000056816 109 1 0.000009583 0.000025888 0.000105256 110 1 0.000031427 0.000003647 0.000014239 111 1 -0.000045293 0.000047062 -0.000076506 112 6 0.000027281 0.000134674 -0.000026420 113 1 0.000002259 0.000015200 0.000007051 114 1 0.000046495 0.000000129 0.000032600 115 1 -0.000012910 -0.000032743 -0.000019020 116 6 0.000031322 0.000047591 0.000053440 117 1 -0.000001491 -0.000013142 0.000007527 118 1 0.000005716 0.000001403 0.000008849 119 1 -0.000023606 -0.000006153 0.000043864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451778 RMS 0.000107830 Leave Link 716 at Sun Oct 8 05:55:10 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802307 RMS 0.000136803 Search for a local minimum. Step number 81 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13680D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 DE= -2.83D-05 DEPred=-2.95D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0270D-01 3.2298D-01 Trust test= 9.59D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 1 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 1 ITU= 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00152 0.00194 0.00211 0.00222 0.00225 Eigenvalues --- 0.00231 0.00232 0.00235 0.00237 0.00239 Eigenvalues --- 0.00246 0.00252 0.00255 0.00264 0.00277 Eigenvalues --- 0.00311 0.00328 0.00461 0.00692 0.00760 Eigenvalues --- 0.00845 0.00860 0.00983 0.01114 0.01225 Eigenvalues --- 0.01238 0.01268 0.01340 0.01365 0.01401 Eigenvalues --- 0.01449 0.01529 0.01822 0.01998 0.02032 Eigenvalues --- 0.02053 0.02081 0.02097 0.02110 0.02116 Eigenvalues --- 0.02123 0.02133 0.02143 0.02149 0.02163 Eigenvalues --- 0.02167 0.02171 0.02180 0.02192 0.02193 Eigenvalues --- 0.02200 0.02206 0.02266 0.02375 0.02508 Eigenvalues --- 0.02609 0.03071 0.03183 0.03416 0.03590 Eigenvalues --- 0.03731 0.03761 0.03806 0.03901 0.03933 Eigenvalues --- 0.04001 0.04081 0.04213 0.04727 0.04832 Eigenvalues --- 0.04846 0.04894 0.04926 0.04981 0.04989 Eigenvalues --- 0.05037 0.05152 0.05194 0.05311 0.05320 Eigenvalues --- 0.05365 0.05385 0.05403 0.05416 0.05424 Eigenvalues --- 0.05433 0.05443 0.05449 0.05455 0.05458 Eigenvalues --- 0.05461 0.05474 0.05484 0.05486 0.05510 Eigenvalues --- 0.05525 0.05533 0.05540 0.05545 0.05555 Eigenvalues --- 0.05557 0.05564 0.05571 0.05580 0.05589 Eigenvalues --- 0.05595 0.05600 0.05615 0.05637 0.05650 Eigenvalues --- 0.05667 0.05697 0.05748 0.05770 0.05832 Eigenvalues --- 0.05998 0.06082 0.06216 0.06685 0.07506 Eigenvalues --- 0.07846 0.08443 0.09009 0.10839 0.11767 Eigenvalues --- 0.12630 0.13407 0.14014 0.14585 0.14901 Eigenvalues --- 0.15237 0.15296 0.15434 0.15638 0.15669 Eigenvalues --- 0.15758 0.15870 0.15918 0.15922 0.15961 Eigenvalues --- 0.15973 0.15980 0.15988 0.15989 0.15990 Eigenvalues --- 0.15993 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16009 Eigenvalues --- 0.16010 0.16015 0.16019 0.16024 0.16026 Eigenvalues --- 0.16028 0.16038 0.16043 0.16053 0.16056 Eigenvalues --- 0.16059 0.16069 0.16088 0.16094 0.16109 Eigenvalues --- 0.16127 0.16137 0.16176 0.16217 0.16264 Eigenvalues --- 0.16287 0.16321 0.16396 0.16526 0.16774 Eigenvalues --- 0.16867 0.17095 0.17149 0.17482 0.17838 Eigenvalues --- 0.17974 0.18327 0.18399 0.18543 0.18816 Eigenvalues --- 0.18939 0.19170 0.19840 0.19915 0.20907 Eigenvalues --- 0.21587 0.21932 0.22153 0.22186 0.22210 Eigenvalues --- 0.22698 0.23182 0.23521 0.23578 0.23844 Eigenvalues --- 0.24345 0.24775 0.24791 0.24906 0.25118 Eigenvalues --- 0.25472 0.25588 0.26851 0.27377 0.27548 Eigenvalues --- 0.28096 0.28165 0.28239 0.28279 0.28305 Eigenvalues --- 0.28375 0.28391 0.28421 0.28446 0.28483 Eigenvalues --- 0.28541 0.28654 0.28696 0.28772 0.28819 Eigenvalues --- 0.29146 0.29503 0.29672 0.29934 0.30754 Eigenvalues --- 0.30888 0.31125 0.31165 0.31881 0.32779 Eigenvalues --- 0.33155 0.33532 0.33623 0.33747 0.33768 Eigenvalues --- 0.33788 0.33790 0.33794 0.33798 0.33804 Eigenvalues --- 0.33811 0.33814 0.33821 0.33827 0.33836 Eigenvalues --- 0.33842 0.33850 0.33869 0.33878 0.33882 Eigenvalues --- 0.33889 0.33891 0.33898 0.33906 0.33907 Eigenvalues --- 0.33916 0.33918 0.33925 0.33931 0.33936 Eigenvalues --- 0.33947 0.33957 0.33970 0.33991 0.34018 Eigenvalues --- 0.34028 0.34038 0.34050 0.34090 0.34098 Eigenvalues --- 0.34143 0.34184 0.34230 0.34269 0.34289 Eigenvalues --- 0.34302 0.34439 0.34449 0.34474 0.34478 Eigenvalues --- 0.34630 0.34662 0.34695 0.34888 0.34916 Eigenvalues --- 0.34916 0.34919 0.34921 0.34971 0.34984 Eigenvalues --- 0.35005 0.35028 0.35071 0.35169 0.35254 Eigenvalues --- 0.35318 0.35514 0.35903 0.36834 0.37026 Eigenvalues --- 0.37784 0.38896 0.39597 0.40284 0.41918 Eigenvalues --- 0.42373 0.42869 0.43018 0.43610 0.44852 Eigenvalues --- 0.45007 0.45253 0.45413 0.45484 0.45545 Eigenvalues --- 0.45587 0.45799 0.46289 0.46614 0.46668 Eigenvalues --- 0.46724 0.47103 0.49423 0.52151 0.61415 Eigenvalues --- 0.69993 0.77211 0.87879 1.00705 1.12959 Eigenvalues --- 1.86897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-1.67677179D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.69D-04 SmlDif= 1.00D-05 RMS Error= 0.2425890703D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.95773 0.15560 -0.11477 -0.05958 0.06101 Iteration 1 RMS(Cart)= 0.00933561 RMS(Int)= 0.00004024 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 ITry= 1 IFail=0 DXMaxC= 8.93D-02 DCOld= 1.00D+10 DXMaxT= 3.23D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73043 0.00037 -0.00033 -0.00014 -0.00047 4.72996 R2 3.79677 0.00026 0.00011 -0.00006 0.00005 3.79682 R3 3.80610 -0.00031 0.00007 -0.00038 -0.00031 3.80579 R4 4.68759 0.00003 -0.00094 0.00051 -0.00042 4.68716 R5 3.80600 0.00026 0.00000 0.00008 0.00008 3.80608 R6 3.81456 -0.00026 -0.00002 -0.00027 -0.00029 3.81428 R7 2.67987 0.00011 -0.00002 -0.00017 -0.00018 2.67969 R8 2.68577 -0.00012 0.00004 0.00012 0.00016 2.68593 R9 2.65128 0.00004 0.00008 0.00000 0.00008 2.65136 R10 2.88248 0.00025 0.00006 0.00011 0.00016 2.88264 R11 2.05709 -0.00002 -0.00002 -0.00006 -0.00007 2.05701 R12 2.63051 -0.00005 -0.00003 -0.00007 -0.00010 2.63041 R13 2.05772 0.00002 0.00000 0.00001 0.00001 2.05773 R14 2.63005 0.00000 0.00002 0.00010 0.00012 2.63016 R15 2.05717 -0.00004 0.00000 -0.00006 -0.00006 2.05711 R16 2.64958 0.00012 -0.00004 -0.00002 -0.00006 2.64952 R17 2.88901 -0.00020 -0.00007 0.00001 -0.00005 2.88896 R18 2.07086 -0.00007 0.00003 -0.00003 0.00000 2.07086 R19 2.91341 0.00012 0.00001 0.00020 0.00021 2.91362 R20 2.91222 -0.00001 -0.00002 -0.00007 -0.00009 2.91213 R21 2.07504 -0.00003 -0.00002 0.00001 -0.00001 2.07503 R22 2.07500 0.00004 0.00000 0.00002 0.00002 2.07502 R23 2.07402 -0.00002 0.00000 -0.00004 -0.00004 2.07398 R24 2.07377 0.00009 0.00003 0.00006 0.00010 2.07386 R25 2.07575 0.00005 0.00000 0.00004 0.00004 2.07579 R26 2.07664 0.00001 0.00000 -0.00001 -0.00001 2.07663 R27 2.06397 -0.00019 -0.00016 0.00025 0.00009 2.06406 R28 2.90848 0.00018 -0.00005 0.00008 0.00004 2.90851 R29 2.91833 -0.00018 0.00009 -0.00007 0.00002 2.91836 R30 2.07622 0.00008 -0.00002 0.00010 0.00008 2.07630 R31 2.07584 -0.00001 0.00002 0.00003 0.00006 2.07590 R32 2.06852 0.00010 0.00000 0.00000 -0.00001 2.06851 R33 2.07433 -0.00001 0.00000 0.00000 0.00000 2.07433 R34 2.07656 0.00000 0.00001 -0.00005 -0.00004 2.07652 R35 2.07520 0.00000 0.00001 -0.00006 -0.00004 2.07515 R36 2.68070 -0.00022 0.00000 0.00015 0.00015 2.68086 R37 2.68040 0.00012 0.00006 0.00007 0.00013 2.68052 R38 2.65193 0.00008 0.00001 0.00006 0.00007 2.65200 R39 2.88506 0.00034 0.00002 0.00046 0.00048 2.88553 R40 2.05712 -0.00005 -0.00001 -0.00003 -0.00004 2.05708 R41 2.63105 -0.00001 -0.00004 -0.00015 -0.00018 2.63087 R42 2.05793 -0.00002 0.00000 0.00001 0.00001 2.05795 R43 2.63206 0.00005 0.00001 0.00007 0.00008 2.63214 R44 2.05514 0.00009 -0.00002 -0.00008 -0.00010 2.05504 R45 2.64937 -0.00011 0.00000 -0.00011 -0.00010 2.64926 R46 2.88888 0.00009 0.00000 0.00017 0.00017 2.88906 R47 2.06164 0.00017 -0.00002 0.00006 0.00004 2.06168 R48 2.91312 0.00018 -0.00001 -0.00001 -0.00001 2.91310 R49 2.91259 0.00001 0.00006 0.00026 0.00033 2.91292 R50 2.07659 -0.00005 0.00000 -0.00003 -0.00003 2.07656 R51 2.07585 -0.00003 0.00000 -0.00001 -0.00002 2.07583 R52 2.06871 -0.00001 0.00005 -0.00007 -0.00002 2.06869 R53 2.07252 -0.00014 0.00004 0.00009 0.00013 2.07265 R54 2.07618 0.00001 0.00000 0.00000 0.00000 2.07618 R55 2.07557 0.00004 0.00001 0.00000 0.00001 2.07558 R56 2.07438 0.00010 0.00001 0.00002 0.00003 2.07440 R57 2.91158 0.00006 -0.00006 0.00065 0.00060 2.91218 R58 2.91042 -0.00012 0.00001 -0.00019 -0.00018 2.91024 R59 2.07330 -0.00007 -0.00005 -0.00025 -0.00031 2.07299 R60 2.07645 0.00000 -0.00001 -0.00004 -0.00005 2.07640 R61 2.07440 -0.00027 0.00003 -0.00013 -0.00010 2.07430 R62 2.07433 -0.00004 0.00005 0.00004 0.00009 2.07442 R63 2.07518 -0.00006 -0.00001 -0.00008 -0.00009 2.07509 R64 2.07526 0.00005 -0.00001 0.00013 0.00012 2.07538 R65 2.67865 0.00040 -0.00001 0.00011 0.00010 2.67875 R66 2.68527 -0.00023 0.00000 -0.00011 -0.00011 2.68517 R67 2.65152 0.00006 -0.00001 -0.00008 -0.00009 2.65143 R68 2.88396 0.00005 0.00003 0.00038 0.00041 2.88437 R69 2.05682 0.00001 0.00000 0.00002 0.00002 2.05685 R70 2.63008 0.00003 0.00000 0.00000 0.00000 2.63008 R71 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05784 R72 2.63068 -0.00017 0.00000 0.00002 0.00002 2.63070 R73 2.05728 -0.00004 0.00000 -0.00001 -0.00001 2.05727 R74 2.65014 -0.00001 0.00000 0.00000 0.00001 2.65015 R75 2.89154 -0.00003 0.00006 -0.00012 -0.00006 2.89149 R76 2.07023 -0.00002 -0.00001 -0.00005 -0.00007 2.07016 R77 2.91343 0.00015 -0.00009 0.00020 0.00010 2.91353 R78 2.90941 0.00003 -0.00002 -0.00035 -0.00037 2.90904 R79 2.07522 -0.00001 -0.00002 0.00001 -0.00001 2.07521 R80 2.07328 -0.00001 0.00001 0.00009 0.00010 2.07338 R81 2.07211 0.00003 0.00001 0.00008 0.00009 2.07221 R82 2.07226 -0.00007 0.00000 -0.00001 -0.00001 2.07225 R83 2.07370 -0.00009 0.00003 0.00003 0.00005 2.07376 R84 2.07697 -0.00004 0.00001 -0.00006 -0.00005 2.07691 R85 2.06744 0.00020 -0.00001 0.00000 -0.00001 2.06743 R86 2.90884 0.00013 -0.00002 0.00004 0.00002 2.90886 R87 2.91734 0.00008 0.00003 -0.00002 0.00001 2.91735 R88 2.67598 -0.00013 0.00008 -0.00010 -0.00001 2.67597 R89 2.68472 -0.00037 0.00003 -0.00014 -0.00011 2.68461 R90 2.65454 0.00009 -0.00002 0.00020 0.00018 2.65471 R91 2.88261 0.00015 -0.00001 0.00034 0.00033 2.88293 R92 2.05737 -0.00002 0.00000 -0.00003 -0.00003 2.05734 R93 2.62692 -0.00004 0.00003 -0.00005 -0.00003 2.62689 R94 2.05805 -0.00002 0.00000 0.00001 0.00001 2.05806 R95 2.63499 -0.00002 -0.00005 -0.00001 -0.00005 2.63493 R96 2.05414 0.00004 0.00003 0.00006 0.00010 2.05424 R97 2.64700 -0.00009 -0.00003 -0.00017 -0.00020 2.64680 R98 2.88718 -0.00013 -0.00012 -0.00012 -0.00024 2.88694 R99 2.05983 0.00004 -0.00001 0.00009 0.00008 2.05991 R100 2.90973 0.00001 0.00000 -0.00012 -0.00013 2.90960 R101 2.91479 0.00005 0.00001 0.00018 0.00019 2.91498 R102 2.07621 0.00005 0.00001 0.00003 0.00004 2.07625 R103 2.07570 -0.00002 0.00000 -0.00001 -0.00001 2.07569 R104 2.06907 -0.00007 0.00000 -0.00004 -0.00004 2.06903 R105 2.07620 -0.00005 0.00000 -0.00009 -0.00009 2.07611 R106 2.07651 -0.00003 -0.00001 0.00000 0.00000 2.07650 R107 2.07535 0.00002 0.00000 -0.00002 -0.00002 2.07533 R108 2.07868 -0.00001 -0.00003 0.00007 0.00005 2.07873 R109 2.91993 0.00001 0.00001 0.00005 0.00005 2.91998 R110 2.90588 0.00011 0.00002 0.00014 0.00016 2.90604 R111 2.07641 0.00001 0.00001 -0.00002 -0.00002 2.07639 R112 2.07672 -0.00003 0.00001 -0.00001 0.00000 2.07673 R113 2.07504 0.00004 0.00001 -0.00002 -0.00001 2.07503 R114 2.07464 0.00001 0.00003 -0.00002 0.00001 2.07465 R115 2.07436 0.00000 0.00000 0.00000 -0.00001 2.07435 R116 2.07573 0.00008 0.00000 0.00001 0.00001 2.07574 R117 2.07575 0.00002 0.00002 0.00001 0.00003 2.07578 R118 2.06838 -0.00004 0.00002 -0.00001 0.00001 2.06839 R119 2.07635 0.00001 0.00000 0.00003 0.00003 2.07638 R120 2.07429 0.00001 0.00000 -0.00001 -0.00001 2.07428 R121 2.07664 0.00001 0.00000 0.00001 0.00001 2.07664 R122 2.07490 -0.00003 -0.00001 -0.00002 -0.00002 2.07487 A1 1.96015 -0.00048 -0.00072 0.00037 -0.00034 1.95980 A2 1.62474 0.00055 -0.00037 -0.00009 -0.00047 1.62427 A3 1.74047 0.00015 0.00039 -0.00037 0.00002 1.74049 A4 1.98739 0.00040 -0.00025 0.00003 -0.00022 1.98717 A5 1.62432 0.00008 -0.00057 -0.00014 -0.00071 1.62361 A6 1.71519 -0.00010 0.00002 0.00036 0.00038 1.71558 A7 1.81478 -0.00002 0.00142 -0.00068 0.00074 1.81552 A8 2.14484 -0.00042 -0.00034 -0.00026 -0.00060 2.14424 A9 2.04948 0.00047 0.00037 0.00024 0.00061 2.05009 A10 2.08879 -0.00005 -0.00003 0.00002 -0.00001 2.08878 A11 2.07398 0.00011 -0.00003 0.00010 0.00007 2.07405 A12 2.16622 -0.00019 -0.00004 -0.00043 -0.00047 2.16575 A13 2.04298 0.00008 0.00008 0.00033 0.00040 2.04339 A14 2.07409 0.00004 0.00005 0.00022 0.00026 2.07436 A15 2.12130 -0.00007 0.00003 -0.00016 -0.00013 2.12117 A16 2.08775 0.00003 -0.00007 -0.00006 -0.00013 2.08762 A17 2.10063 0.00005 0.00001 0.00000 0.00001 2.10064 A18 2.08002 -0.00004 -0.00003 0.00004 0.00001 2.08003 A19 2.10207 -0.00001 0.00001 -0.00003 -0.00002 2.10206 A20 2.09115 -0.00012 0.00002 -0.00020 -0.00018 2.09097 A21 2.11959 0.00011 0.00001 0.00009 0.00010 2.11969 A22 2.07241 0.00001 -0.00003 0.00011 0.00008 2.07249 A23 2.07547 -0.00006 0.00002 -0.00021 -0.00019 2.07528 A24 2.17040 -0.00014 0.00011 -0.00025 -0.00014 2.17026 A25 2.03610 0.00021 -0.00013 0.00050 0.00038 2.03648 A26 1.90196 0.00001 0.00002 -0.00020 -0.00018 1.90178 A27 1.95600 -0.00008 0.00035 0.00036 0.00072 1.95671 A28 1.94179 0.00011 -0.00024 0.00001 -0.00022 1.94156 A29 1.84912 0.00000 -0.00018 0.00001 -0.00018 1.84895 A30 1.87889 -0.00012 -0.00010 -0.00022 -0.00032 1.87857 A31 1.93188 0.00008 0.00013 0.00001 0.00014 1.93202 A32 1.94725 -0.00008 0.00015 -0.00002 0.00012 1.94737 A33 1.91171 0.00009 -0.00008 -0.00007 -0.00015 1.91156 A34 1.93494 0.00000 -0.00002 0.00008 0.00006 1.93500 A35 1.88494 0.00000 -0.00005 -0.00019 -0.00024 1.88469 A36 1.88869 0.00000 0.00003 0.00000 0.00003 1.88872 A37 1.89486 -0.00001 -0.00002 0.00020 0.00018 1.89504 A38 1.94175 -0.00008 -0.00014 -0.00006 -0.00020 1.94155 A39 1.92795 0.00000 0.00007 0.00006 0.00013 1.92808 A40 1.92397 0.00005 0.00002 -0.00005 -0.00003 1.92394 A41 1.88685 0.00002 -0.00004 -0.00004 -0.00008 1.88677 A42 1.88593 0.00002 0.00001 0.00017 0.00018 1.88611 A43 1.89605 -0.00001 0.00007 -0.00006 0.00001 1.89606 A44 1.90115 0.00002 -0.00003 0.00038 0.00035 1.90150 A45 1.96533 -0.00015 0.00018 -0.00013 0.00005 1.96538 A46 1.93060 0.00011 -0.00005 -0.00024 -0.00028 1.93032 A47 1.87372 -0.00001 -0.00015 -0.00004 -0.00018 1.87354 A48 1.85171 0.00003 -0.00008 0.00050 0.00041 1.85213 A49 1.93654 0.00000 0.00010 -0.00041 -0.00031 1.93623 A50 1.93062 0.00001 0.00022 0.00010 0.00032 1.93094 A51 1.91980 0.00009 -0.00007 0.00008 0.00001 1.91981 A52 1.93794 -0.00009 -0.00018 -0.00007 -0.00025 1.93769 A53 1.88551 -0.00006 0.00000 -0.00034 -0.00034 1.88517 A54 1.89674 0.00005 0.00003 0.00009 0.00012 1.89685 A55 1.89196 0.00001 0.00000 0.00013 0.00014 1.89210 A56 1.93620 -0.00003 0.00001 -0.00006 -0.00005 1.93615 A57 1.91753 0.00001 0.00002 0.00005 0.00007 1.91760 A58 1.93943 -0.00002 -0.00004 -0.00007 -0.00010 1.93932 A59 1.89650 0.00002 -0.00002 0.00007 0.00006 1.89656 A60 1.88693 0.00001 -0.00003 0.00006 0.00003 1.88696 A61 1.88590 0.00001 0.00005 -0.00005 -0.00001 1.88589 A62 2.14110 0.00017 -0.00005 -0.00040 -0.00044 2.14065 A63 2.04179 -0.00025 -0.00001 0.00013 0.00012 2.04192 A64 2.09857 0.00008 0.00005 0.00028 0.00034 2.09891 A65 2.06873 -0.00013 -0.00004 -0.00033 -0.00037 2.06836 A66 2.17424 -0.00003 0.00000 0.00095 0.00095 2.17519 A67 2.04003 0.00016 0.00004 -0.00060 -0.00056 2.03947 A68 2.07343 0.00004 0.00006 0.00001 0.00007 2.07350 A69 2.12164 0.00009 -0.00002 0.00018 0.00017 2.12181 A70 2.08811 -0.00013 -0.00004 -0.00020 -0.00024 2.08787 A71 2.09883 0.00002 -0.00002 0.00010 0.00008 2.09891 A72 2.08562 0.00002 0.00004 0.00009 0.00014 2.08576 A73 2.09870 -0.00004 -0.00002 -0.00019 -0.00021 2.09848 A74 2.08470 0.00008 -0.00013 -0.00024 -0.00037 2.08433 A75 2.11420 -0.00013 0.00000 -0.00005 -0.00005 2.11415 A76 2.08423 0.00005 0.00013 0.00029 0.00042 2.08465 A77 2.07681 0.00008 -0.00008 -0.00003 -0.00010 2.07670 A78 2.13786 -0.00022 -0.00018 -0.00070 -0.00088 2.13698 A79 2.06843 0.00014 0.00026 0.00074 0.00100 2.06943 A80 1.89979 -0.00001 0.00004 0.00062 0.00066 1.90045 A81 1.93880 -0.00002 0.00009 0.00010 0.00019 1.93899 A82 1.95749 0.00017 -0.00013 0.00001 -0.00012 1.95737 A83 1.86240 -0.00006 -0.00009 -0.00010 -0.00019 1.86221 A84 1.86956 0.00000 -0.00001 -0.00053 -0.00054 1.86902 A85 1.93166 -0.00009 0.00010 -0.00011 -0.00001 1.93165 A86 1.93019 0.00012 0.00006 0.00021 0.00028 1.93047 A87 1.91820 -0.00003 -0.00008 0.00000 -0.00008 1.91812 A88 1.93507 -0.00001 0.00004 0.00010 0.00014 1.93521 A89 1.88965 -0.00005 -0.00007 -0.00014 -0.00021 1.88943 A90 1.89755 -0.00002 0.00001 -0.00012 -0.00011 1.89745 A91 1.89211 -0.00001 0.00003 -0.00006 -0.00003 1.89209 A92 1.93580 0.00004 0.00003 -0.00001 0.00001 1.93581 A93 1.91648 -0.00011 0.00005 -0.00029 -0.00024 1.91624 A94 1.94194 0.00017 -0.00011 0.00034 0.00023 1.94217 A95 1.89608 -0.00003 0.00001 0.00002 0.00003 1.89611 A96 1.88864 -0.00005 -0.00002 -0.00007 -0.00009 1.88856 A97 1.88346 -0.00003 0.00005 0.00001 0.00006 1.88352 A98 1.88202 -0.00003 -0.00015 0.00057 0.00042 1.88244 A99 1.93298 0.00027 0.00010 -0.00047 -0.00037 1.93262 A100 1.98223 -0.00008 0.00022 0.00098 0.00120 1.98343 A101 1.86288 -0.00010 -0.00007 0.00040 0.00032 1.86320 A102 1.85898 0.00018 -0.00011 0.00067 0.00056 1.85953 A103 1.93835 -0.00023 -0.00002 -0.00203 -0.00205 1.93630 A104 1.92362 0.00010 -0.00001 -0.00133 -0.00133 1.92229 A105 1.92911 -0.00007 0.00003 0.00020 0.00023 1.92934 A106 1.93632 -0.00014 0.00003 0.00030 0.00033 1.93665 A107 1.89548 0.00001 0.00003 0.00041 0.00044 1.89592 A108 1.88536 0.00012 -0.00012 0.00083 0.00071 1.88607 A109 1.89277 -0.00001 0.00004 -0.00039 -0.00035 1.89242 A110 1.93804 0.00010 0.00007 0.00059 0.00066 1.93870 A111 1.91286 -0.00006 -0.00011 -0.00056 -0.00067 1.91219 A112 1.95003 -0.00010 0.00010 -0.00001 0.00009 1.95013 A113 1.89636 0.00000 -0.00004 0.00014 0.00011 1.89647 A114 1.88803 0.00004 0.00004 0.00017 0.00021 1.88823 A115 1.87670 0.00003 -0.00007 -0.00035 -0.00042 1.87629 A116 2.15761 0.00075 0.00014 -0.00008 0.00006 2.15767 A117 2.03469 -0.00062 -0.00017 0.00002 -0.00016 2.03453 A118 2.09088 -0.00013 0.00003 0.00006 0.00010 2.09098 A119 2.07262 -0.00012 -0.00001 0.00006 0.00005 2.07268 A120 2.16702 0.00052 -0.00001 0.00034 0.00033 2.16735 A121 2.04345 -0.00040 0.00002 -0.00040 -0.00037 2.04307 A122 2.07382 -0.00002 -0.00001 -0.00003 -0.00004 2.07378 A123 2.12146 0.00008 0.00002 -0.00012 -0.00010 2.12137 A124 2.08782 -0.00006 -0.00001 0.00015 0.00014 2.08796 A125 2.10051 0.00003 0.00000 0.00005 0.00004 2.10055 A126 2.08090 -0.00001 0.00001 0.00007 0.00008 2.08098 A127 2.10136 -0.00001 0.00000 -0.00011 -0.00011 2.10125 A128 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-0.00020 -0.00037 0.04943 D176 -3.07809 -0.00003 -0.00029 -0.00019 -0.00048 -3.07857 D177 -0.14945 0.00001 0.00049 -0.00149 -0.00100 -0.15045 D178 -2.19605 -0.00022 0.00057 -0.00204 -0.00147 -2.19752 D179 1.91908 0.00015 0.00035 -0.00142 -0.00107 1.91801 D180 2.97717 0.00004 0.00053 -0.00117 -0.00064 2.97653 D181 0.93057 -0.00020 0.00062 -0.00172 -0.00111 0.92947 D182 -1.23748 0.00017 0.00039 -0.00110 -0.00071 -1.23819 D183 -3.13384 0.00001 0.00017 -0.00002 0.00015 -3.13369 D184 0.03855 0.00001 -0.00009 -0.00029 -0.00038 0.03816 D185 0.02155 0.00000 0.00006 -0.00001 0.00005 0.02160 D186 -3.08925 0.00000 -0.00020 -0.00028 -0.00048 -3.08973 D187 3.08466 -0.00002 0.00038 0.00025 0.00064 3.08529 D188 -0.05270 -0.00002 0.00022 0.00011 0.00033 -0.05236 D189 -0.02612 -0.00002 0.00013 -0.00003 0.00010 -0.02603 D190 3.11971 -0.00003 -0.00003 -0.00017 -0.00020 3.11950 D191 -0.02152 0.00001 -0.00001 0.00024 0.00022 -0.02130 D192 3.06932 -0.00003 0.00085 0.00025 0.00110 3.07042 D193 3.12428 0.00001 -0.00017 0.00010 -0.00008 3.12420 D194 -0.06807 -0.00003 0.00069 0.00011 0.00080 -0.06727 D195 -0.01950 -0.00007 -0.00025 0.00031 0.00006 -0.01944 D196 -2.09816 -0.00005 -0.00024 0.00097 0.00073 -2.09743 D197 2.01267 -0.00004 -0.00034 0.00054 0.00020 2.01287 D198 -3.10729 -0.00005 -0.00117 0.00030 -0.00087 -3.10815 D199 1.09724 -0.00003 -0.00115 0.00096 -0.00020 1.09705 D200 -1.07511 -0.00003 -0.00125 0.00052 -0.00073 -1.07584 D201 -1.18210 0.00004 0.00188 -0.00325 -0.00137 -1.18348 D202 3.01211 0.00018 0.00189 -0.00324 -0.00135 3.01076 D203 0.92065 0.00002 0.00184 -0.00381 -0.00197 0.91868 D204 3.02956 -0.00006 0.00192 -0.00360 -0.00168 3.02788 D205 0.94059 0.00008 0.00194 -0.00359 -0.00165 0.93894 D206 -1.15087 -0.00008 0.00189 -0.00416 -0.00227 -1.15315 D207 1.00368 -0.00008 0.00202 -0.00377 -0.00174 1.00193 D208 -1.08530 0.00007 0.00204 -0.00376 -0.00172 -1.08701 D209 3.10643 -0.00010 0.00199 -0.00433 -0.00234 3.10409 D210 -1.01514 0.00003 0.00144 -0.00287 -0.00143 -1.01658 D211 -3.10472 -0.00001 0.00155 -0.00266 -0.00111 -3.10583 D212 1.08217 0.00002 0.00135 -0.00270 -0.00135 1.08082 D213 1.06895 0.00003 0.00141 -0.00267 -0.00126 1.06768 D214 -1.02063 -0.00001 0.00152 -0.00246 -0.00094 -1.02157 D215 -3.11692 0.00002 0.00132 -0.00250 -0.00118 -3.11811 D216 3.08527 0.00002 0.00139 -0.00215 -0.00076 3.08450 D217 0.99569 -0.00002 0.00150 -0.00194 -0.00044 0.99525 D218 -1.10060 0.00001 0.00130 -0.00198 -0.00068 -1.10128 D219 3.13381 -0.00005 0.00053 -0.00026 0.00027 3.13408 D220 1.03843 -0.00006 0.00048 -0.00013 0.00035 1.03878 D221 -1.06948 -0.00005 0.00049 -0.00009 0.00039 -1.06909 D222 1.03850 0.00003 0.00060 0.00027 0.00086 1.03936 D223 -1.05689 0.00002 0.00055 0.00040 0.00095 -1.05594 D224 3.11839 0.00004 0.00056 0.00043 0.00099 3.11938 D225 -0.98227 0.00004 0.00062 0.00022 0.00084 -0.98143 D226 -3.07765 0.00003 0.00058 0.00035 0.00092 -3.07673 D227 1.09762 0.00005 0.00058 0.00038 0.00097 1.09858 D228 -0.97916 0.00003 0.00021 -0.00039 -0.00018 -0.97934 D229 -3.07941 0.00004 0.00022 -0.00028 -0.00006 -3.07946 D230 1.11833 0.00003 0.00023 -0.00030 -0.00006 1.11826 D231 1.08267 -0.00001 0.00011 -0.00038 -0.00027 1.08240 D232 -1.01758 -0.00001 0.00012 -0.00026 -0.00014 -1.01772 D233 -3.10303 -0.00001 0.00014 -0.00029 -0.00015 -3.10318 D234 3.11536 -0.00003 0.00014 -0.00067 -0.00053 3.11483 D235 1.01511 -0.00002 0.00015 -0.00055 -0.00040 1.01470 D236 -1.07034 -0.00003 0.00016 -0.00057 -0.00041 -1.07075 D237 -3.09320 0.00010 -0.00038 -0.00045 -0.00083 -3.09404 D238 0.08535 0.00004 0.00000 -0.00092 -0.00092 0.08443 D239 0.04529 0.00000 0.00004 -0.00018 -0.00014 0.04515 D240 -3.05934 -0.00005 0.00042 -0.00065 -0.00023 -3.05957 D241 3.10281 -0.00012 0.00051 0.00061 0.00112 3.10393 D242 -0.08781 -0.00014 0.00014 -0.00098 -0.00084 -0.08865 D243 -0.03583 -0.00004 0.00011 0.00035 0.00046 -0.03537 D244 3.05674 -0.00005 -0.00026 -0.00124 -0.00150 3.05524 D245 3.12732 -0.00001 -0.00004 -0.00024 -0.00028 3.12704 D246 -0.02071 0.00002 -0.00014 -0.00010 -0.00025 -0.02096 D247 -0.04826 0.00004 -0.00039 0.00019 -0.00020 -0.04846 D248 3.08689 0.00007 -0.00050 0.00033 -0.00016 3.08672 D249 -0.03099 0.00003 0.00005 0.00013 0.00018 -0.03081 D250 -2.08646 0.00000 -0.00003 0.00006 0.00003 -2.08643 D251 2.01771 0.00008 0.00008 -0.00020 -0.00011 2.01760 D252 -3.13626 -0.00002 0.00042 -0.00032 0.00010 -3.13616 D253 1.09145 -0.00005 0.00035 -0.00040 -0.00005 1.09140 D254 -1.08756 0.00003 0.00046 -0.00065 -0.00019 -1.08776 D255 3.13634 0.00000 0.00026 0.00021 0.00047 3.13681 D256 -0.01346 -0.00001 0.00010 0.00020 0.00030 -0.01316 D257 -0.01175 0.00002 0.00016 0.00035 0.00051 -0.01124 D258 3.12163 0.00002 -0.00001 0.00034 0.00034 3.12197 D259 -3.12634 0.00003 0.00028 0.00085 0.00113 -3.12520 D260 0.02347 -0.00002 0.00006 -0.00002 0.00004 0.02351 D261 0.00706 0.00002 0.00012 0.00085 0.00097 0.00802 D262 -3.12632 -0.00003 -0.00011 -0.00002 -0.00013 -3.12645 D263 0.00110 0.00004 -0.00016 -0.00025 -0.00042 0.00068 D264 -3.09246 0.00006 0.00018 0.00130 0.00149 -3.09097 D265 -3.13224 -0.00001 -0.00039 -0.00113 -0.00152 -3.13376 D266 0.05739 0.00001 -0.00004 0.00043 0.00038 0.05777 D267 0.63067 -0.00005 -0.00093 -0.00260 -0.00353 0.62714 D268 -1.40002 -0.00008 -0.00094 -0.00250 -0.00345 -1.40346 D269 2.70170 -0.00003 -0.00105 -0.00252 -0.00357 2.69813 D270 -2.56023 -0.00006 -0.00129 -0.00419 -0.00548 -2.56572 D271 1.69227 -0.00009 -0.00130 -0.00409 -0.00540 1.68687 D272 -0.48920 -0.00004 -0.00141 -0.00411 -0.00553 -0.49473 D273 -1.06069 -0.00005 0.00068 -0.00296 -0.00229 -1.06298 D274 3.13706 -0.00004 0.00067 -0.00304 -0.00237 3.13469 D275 1.04939 -0.00005 0.00069 -0.00308 -0.00240 1.04700 D276 -3.13955 -0.00004 0.00054 -0.00301 -0.00247 3.14116 D277 1.05821 -0.00002 0.00053 -0.00309 -0.00256 1.05565 D278 -1.02947 -0.00003 0.00054 -0.00313 -0.00258 -1.03205 D279 1.11524 0.00001 0.00057 -0.00271 -0.00215 1.11309 D280 -0.97019 0.00003 0.00056 -0.00279 -0.00223 -0.97242 D281 -3.05786 0.00002 0.00058 -0.00283 -0.00226 -3.06012 D282 -0.98137 -0.00001 -0.00040 0.00022 -0.00017 -0.98154 D283 -3.07474 -0.00007 -0.00037 0.00009 -0.00028 -3.07502 D284 1.11674 -0.00004 -0.00037 0.00006 -0.00031 1.11643 D285 1.08616 0.00005 -0.00027 0.00014 -0.00013 1.08603 D286 -1.00721 -0.00001 -0.00024 0.00000 -0.00024 -1.00745 D287 -3.09891 0.00003 -0.00024 -0.00002 -0.00026 -3.09918 D288 3.10907 0.00008 -0.00028 0.00013 -0.00014 3.10893 D289 1.01570 0.00002 -0.00025 0.00000 -0.00025 1.01544 D290 -1.07601 0.00006 -0.00025 -0.00003 -0.00028 -1.07628 D291 -1.11060 0.00003 0.00092 -0.00023 0.00069 -1.10991 D292 3.07820 0.00009 0.00083 -0.00011 0.00072 3.07891 D293 0.97347 0.00007 0.00086 -0.00005 0.00081 0.97428 D294 3.13713 -0.00004 0.00077 0.00004 0.00081 3.13794 D295 1.04274 0.00003 0.00068 0.00015 0.00083 1.04357 D296 -1.06199 0.00001 0.00071 0.00022 0.00093 -1.06106 D297 1.11390 -0.00011 0.00071 -0.00040 0.00031 1.11421 D298 -0.98049 -0.00005 0.00063 -0.00029 0.00034 -0.98015 D299 -3.08522 -0.00007 0.00066 -0.00022 0.00043 -3.08479 D300 -0.90498 0.00001 -0.00014 -0.00145 -0.00160 -0.90657 D301 -3.00073 0.00001 -0.00008 -0.00144 -0.00152 -3.00225 D302 1.20842 0.00003 -0.00022 -0.00141 -0.00163 1.20679 D303 1.17636 -0.00002 -0.00012 -0.00177 -0.00190 1.17446 D304 -0.91939 -0.00002 -0.00006 -0.00176 -0.00182 -0.92121 D305 -2.99343 0.00000 -0.00020 -0.00173 -0.00193 -2.99536 D306 -3.07682 -0.00004 -0.00004 -0.00162 -0.00167 -3.07848 D307 1.11062 -0.00005 0.00002 -0.00161 -0.00159 1.10903 D308 -0.96342 -0.00003 -0.00012 -0.00158 -0.00170 -0.96512 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.089325 0.001800 NO RMS Displacement 0.009337 0.001200 NO Predicted change in Energy=-1.906874D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 05:55:15 2017, MaxMem= 2147483648 cpu: 35.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.01D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.965438 -0.292903 0.866926 2 33 0 -1.946157 0.058284 0.828397 3 32 0 -0.013948 -0.385034 -0.662282 4 6 0 3.401061 -1.593739 0.334323 5 6 0 3.120040 -2.841013 -0.278984 6 6 0 4.188858 -3.624837 -0.739164 7 1 0 3.972030 -4.566474 -1.240354 8 6 0 5.511504 -3.230637 -0.558196 9 1 0 6.326153 -3.849643 -0.930876 10 6 0 5.780198 -2.056150 0.138621 11 1 0 6.811244 -1.767108 0.334575 12 6 0 4.747917 -1.232132 0.608915 13 6 0 1.714245 -3.399584 -0.475629 14 1 0 1.000536 -2.765141 0.061949 15 6 0 1.561491 -4.811440 0.124822 16 1 0 2.187370 -5.544069 -0.401738 17 1 0 0.515770 -5.135332 0.039527 18 1 0 1.844156 -4.817942 1.185281 19 6 0 1.314538 -3.394528 -1.963914 20 1 0 1.382045 -2.385573 -2.390330 21 1 0 0.281659 -3.748076 -2.085502 22 1 0 1.980944 -4.052690 -2.538653 23 6 0 5.162491 -0.025118 1.450570 24 1 0 4.264425 0.493672 1.793137 25 6 0 6.003588 0.989621 0.655745 26 1 0 6.934855 0.527027 0.300848 27 1 0 6.270017 1.840836 1.296985 28 1 0 5.448651 1.368234 -0.208471 29 6 0 5.906631 -0.480987 2.724693 30 1 0 5.298611 -1.189850 3.301531 31 1 0 6.129099 0.388586 3.358581 32 1 0 6.856685 -0.971262 2.473889 33 6 0 2.686849 1.380028 0.008548 34 6 0 3.007790 1.455029 -1.371284 35 6 0 3.405800 2.692533 -1.900100 36 1 0 3.663715 2.753170 -2.955925 37 6 0 3.478360 3.834595 -1.107232 38 1 0 3.777457 4.786879 -1.542728 39 6 0 3.175794 3.748073 0.249619 40 1 0 3.247512 4.637822 0.870759 41 6 0 2.794239 2.530754 0.830958 42 6 0 2.977160 0.270921 -2.334898 43 1 0 2.582807 -0.600864 -1.810741 44 6 0 4.398088 -0.099608 -2.803983 45 1 0 4.856836 0.738235 -3.347192 46 1 0 4.355182 -0.965123 -3.479045 47 1 0 5.035515 -0.356952 -1.952019 48 6 0 2.055058 0.528479 -3.542977 49 1 0 1.039063 0.778214 -3.213807 50 1 0 2.008912 -0.369759 -4.173936 51 1 0 2.428949 1.356312 -4.160443 52 6 0 2.493416 2.498701 2.329551 53 1 0 2.614807 1.463897 2.675167 54 6 0 1.027155 2.888278 2.600055 55 1 0 0.846969 3.923297 2.284410 56 1 0 0.796767 2.802785 3.671007 57 1 0 0.339173 2.238241 2.044165 58 6 0 3.455440 3.357794 3.171082 59 1 0 4.501910 3.118569 2.941523 60 1 0 3.278089 3.169977 4.238356 61 1 0 3.302467 4.430927 2.994664 62 6 0 -3.052378 1.648507 0.277001 63 6 0 -2.526613 2.768676 -0.414512 64 6 0 -3.413567 3.748993 -0.884526 65 1 0 -3.014389 4.592450 -1.444821 66 6 0 -4.780948 3.672912 -0.636484 67 1 0 -5.452772 4.440895 -1.016862 68 6 0 -5.274782 2.623797 0.133870 69 1 0 -6.335204 2.584997 0.377145 70 6 0 -4.432630 1.609598 0.612304 71 6 0 -1.039564 2.996787 -0.672144 72 1 0 -0.464801 2.252102 -0.110741 73 6 0 -0.578563 4.378019 -0.165447 74 1 0 -1.023151 5.188378 -0.758403 75 1 0 0.513295 4.450178 -0.245814 76 1 0 -0.864701 4.523672 0.883058 77 6 0 -0.678651 2.828290 -2.159118 78 1 0 -0.947727 1.828656 -2.520829 79 1 0 0.401312 2.963379 -2.299414 80 1 0 -1.212021 3.570685 -2.769273 81 6 0 -5.068959 0.561577 1.527712 82 1 0 -4.298434 -0.143997 1.852327 83 6 0 -3.070077 -1.387011 -0.021298 84 6 0 -3.494820 -1.319686 -1.370480 85 6 0 -4.323207 -2.340481 -1.865714 86 1 0 -4.662770 -2.284577 -2.898588 87 6 0 -4.707637 -3.414450 -1.071261 88 1 0 -5.354179 -4.192729 -1.474200 89 6 0 -4.251246 -3.494181 0.243865 90 1 0 -4.542676 -4.344225 0.855574 91 6 0 -3.433724 -2.495945 0.788782 92 6 0 -3.081643 -0.233342 -2.358683 93 1 0 -2.441385 0.484071 -1.845245 94 6 0 -4.286346 0.560538 -2.896370 95 1 0 -4.984243 -0.097770 -3.431828 96 1 0 -3.940618 1.333313 -3.596218 97 1 0 -4.823466 1.051851 -2.078520 98 6 0 -2.252990 -0.832477 -3.513587 99 1 0 -1.376248 -1.369923 -3.126978 100 1 0 -1.904601 -0.031879 -4.180754 101 1 0 -2.851554 -1.537476 -4.105851 102 6 0 -2.900823 -2.654161 2.211759 103 1 0 -2.829719 -1.650358 2.656009 104 6 0 -1.470803 -3.237627 2.164646 105 1 0 -1.492901 -4.246311 1.729468 106 1 0 -1.041907 -3.301011 3.174465 107 1 0 -0.811423 -2.615242 1.545302 108 6 0 -3.793313 -3.488158 3.145983 109 1 0 -4.828393 -3.122305 3.138929 110 1 0 -3.406418 -3.427048 4.171419 111 1 0 -3.801260 -4.548602 2.859706 112 6 0 -6.168089 -0.250847 0.819667 113 1 0 -6.589536 -0.993477 1.510674 114 1 0 -5.769213 -0.777621 -0.052934 115 1 0 -6.983821 0.407468 0.490264 116 6 0 -5.614837 1.227554 2.809035 117 1 0 -4.825073 1.784848 3.329181 118 1 0 -6.012737 0.461396 3.488951 119 1 0 -6.426588 1.927435 2.570752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760364 0.0416372 0.0354224 Leave Link 202 at Sun Oct 8 05:55:16 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10958.0422826708 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3361777303 Hartrees. Nuclear repulsion after empirical dispersion term = 10957.7061049405 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 05:55:16 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.49D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8715645119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1541 1548 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 06:04:31 2017, MaxMem= 2147483648 cpu: 4243.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 06:04:32 2017, MaxMem= 2147483648 cpu: 4.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000269 -0.000170 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25700431260 Leave Link 401 at Sun Oct 8 06:05:33 2017, MaxMem= 2147483648 cpu: 424.5 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22558257660 DIIS: error= 3.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22558257660 IErMin= 1 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=4.28D-03 OVMax= 3.82D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 E= -8421.22594368367 Delta-E= -0.000361107079 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22594368367 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-06 BMatP= 9.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02 0.998D+00 Coeff: 0.238D-02 0.998D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=8.01D-04 DE=-3.61D-04 OVMax= 1.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22763581355 Delta-E= -0.001692129874 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22763581355 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-05 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=8.01D-04 DE=-1.69D-03 OVMax= 4.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -8421.22760041413 Delta-E= 0.000035399415 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22763581355 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D+00 0.340D+00 Coeff: 0.660D+00 0.340D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.86D-06 MaxDP=2.52D-03 DE= 3.54D-05 OVMax= 4.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.67D-06 CP: 1.00D+00 9.38D-01 E= -8421.22764050864 Delta-E= -0.000040094510 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22764050864 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-01 0.295D+00 0.620D+00 Coeff: 0.851D-01 0.295D+00 0.620D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=7.65D-04 DE=-4.01D-05 OVMax= 4.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 9.78D-01 6.73D-01 E= -8421.22764563971 Delta-E= -0.000005131064 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22764563971 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 3.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-02 0.210D+00 0.510D+00 0.274D+00 Coeff: 0.667D-02 0.210D+00 0.510D+00 0.274D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=4.96D-04 DE=-5.13D-06 OVMax= 3.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 1.00D+00 9.77D-01 7.52D-01 2.21D-01 E= -8421.22765036943 Delta-E= -0.000004729725 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22765036943 IErMin= 5 ErrMin= 8.92D-06 ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.132D+00 0.332D+00 0.216D+00 0.324D+00 Coeff: -0.459D-02 0.132D+00 0.332D+00 0.216D+00 0.324D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=1.26D-04 DE=-4.73D-06 OVMax= 6.87D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 9.80D-01 7.29D-01 3.36D-01 5.70D-01 E= -8421.22765075895 Delta-E= -0.000000389515 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22765075895 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.616D-01 0.155D+00 0.107D+00 0.218D+00 0.462D+00 Coeff: -0.392D-02 0.616D-01 0.155D+00 0.107D+00 0.218D+00 0.462D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.80D-05 DE=-3.90D-07 OVMax= 6.76D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.62D-08 CP: 1.00D+00 9.81D-01 7.34D-01 3.24D-01 5.84D-01 CP: 8.77D-01 E= -8421.22765077574 Delta-E= -0.000000016789 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22765077574 IErMin= 7 ErrMin= 8.51D-07 ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 6.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.135D-01 0.335D-01 0.247D-01 0.776D-01 0.305D+00 Coeff-Com: 0.547D+00 Coeff: -0.148D-02 0.135D-01 0.335D-01 0.247D-01 0.776D-01 0.305D+00 Coeff: 0.547D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.26D-05 DE=-1.68D-08 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 9.81D-01 7.33D-01 3.26D-01 5.98D-01 CP: 9.08D-01 8.60D-01 E= -8421.22765077755 Delta-E= -0.000000001815 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22765077755 IErMin= 8 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.420D-03 0.676D-03 0.157D-02 0.227D-01 0.145D+00 Coeff-Com: 0.379D+00 0.452D+00 Coeff: -0.468D-03 0.420D-03 0.676D-03 0.157D-02 0.227D-01 0.145D+00 Coeff: 0.379D+00 0.452D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=2.75D-06 DE=-1.82D-09 OVMax= 1.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 9.81D-01 7.33D-01 3.26D-01 6.03D-01 CP: 9.24D-01 9.02D-01 8.98D-01 E= -8421.22765077832 Delta-E= -0.000000000768 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22765077832 IErMin= 9 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-04-0.216D-02-0.552D-02-0.342D-02 0.319D-02 0.527D-01 Coeff-Com: 0.185D+00 0.342D+00 0.429D+00 Coeff: -0.965D-04-0.216D-02-0.552D-02-0.342D-02 0.319D-02 0.527D-01 Coeff: 0.185D+00 0.342D+00 0.429D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=3.33D-06 DE=-7.68D-10 OVMax= 3.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 9.81D-01 7.33D-01 3.27D-01 6.04D-01 CP: 9.32D-01 9.25D-01 9.65D-01 8.05D-01 E= -8421.22765077742 Delta-E= 0.000000000899 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22765077832 IErMin=10 ErrMin= 9.33D-08 ErrMax= 9.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 5.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-04-0.188D-02-0.464D-02-0.339D-02-0.377D-02-0.788D-04 Coeff-Com: 0.374D-01 0.134D+00 0.315D+00 0.528D+00 Coeff: 0.746D-04-0.188D-02-0.464D-02-0.339D-02-0.377D-02-0.788D-04 Coeff: 0.374D-01 0.134D+00 0.315D+00 0.528D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=9.68D-07 DE= 8.99D-10 OVMax= 2.12D-06 SCF Done: E(UB97D) = -8421.22765078 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403779761662D+03 PE=-4.192256994923D+04 EE= 1.413985643185D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 06:19:32 2017, MaxMem= 2147483648 cpu: 6580.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 06:19:34 2017, MaxMem= 2147483648 cpu: 15.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 06:19:34 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 06:21:30 2017, MaxMem= 2147483648 cpu: 928.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.50992931D-01 2.57920287D-02-1.00029227D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000206787 -0.000170567 0.000143674 2 33 0.000191883 0.000258429 0.000057450 3 32 0.000254786 -0.000212852 -0.000067197 4 6 -0.000133312 -0.000221921 -0.000141497 5 6 -0.000150653 0.000118982 0.000223733 6 6 0.000047183 -0.000003014 -0.000163115 7 1 0.000047710 -0.000006261 -0.000043213 8 6 -0.000056766 -0.000004743 0.000040401 9 1 -0.000026744 -0.000013933 0.000012442 10 6 0.000030807 0.000159761 0.000007363 11 1 -0.000010167 0.000058045 -0.000017715 12 6 -0.000019955 -0.000100224 -0.000083026 13 6 -0.000070533 0.000092101 -0.000045642 14 1 0.000010887 0.000057541 -0.000095824 15 6 0.000088202 0.000019616 0.000105242 16 1 -0.000039319 -0.000068733 -0.000000078 17 1 -0.000005456 0.000049461 0.000015140 18 1 -0.000022547 0.000005189 -0.000019674 19 6 0.000069263 0.000116839 0.000039451 20 1 -0.000021200 -0.000062846 -0.000026012 21 1 0.000042465 -0.000004363 0.000003657 22 1 0.000001540 0.000011072 -0.000022702 23 6 0.000266478 0.000310578 0.000307835 24 1 -0.000174964 0.000003744 -0.000151926 25 6 -0.000035153 -0.000143343 -0.000042257 26 1 -0.000064857 -0.000004012 0.000029836 27 1 -0.000022179 -0.000002254 -0.000056230 28 1 0.000050088 0.000017871 -0.000073258 29 6 0.000057402 -0.000069188 -0.000111167 30 1 -0.000000836 0.000011842 -0.000021867 31 1 -0.000005107 -0.000020958 -0.000009895 32 1 -0.000005159 0.000030372 -0.000022161 33 6 -0.000064976 0.000319080 -0.000086732 34 6 -0.000090487 -0.000064047 0.000389111 35 6 -0.000069561 -0.000030271 0.000080318 36 1 0.000103885 -0.000043273 0.000005691 37 6 0.000003043 0.000033573 -0.000194157 38 1 -0.000057622 0.000017548 0.000031870 39 6 -0.000121896 0.000036209 0.000084196 40 1 -0.000016728 -0.000052433 0.000025727 41 6 0.000032198 -0.000441009 -0.000050410 42 6 0.000303379 -0.000043282 -0.000062754 43 1 -0.000142046 0.000140209 0.000115520 44 6 -0.000133924 -0.000033075 -0.000088684 45 1 -0.000031617 0.000074816 -0.000024127 46 1 0.000005068 -0.000005298 0.000021473 47 1 0.000026623 0.000036257 -0.000028233 48 6 0.000007478 -0.000125870 0.000148216 49 1 -0.000136556 0.000088184 -0.000104614 50 1 -0.000004695 0.000039443 0.000023427 51 1 0.000042086 -0.000012253 -0.000074033 52 6 0.000177487 0.000044729 0.000018249 53 1 0.000019412 0.000141647 -0.000074613 54 6 0.000205290 -0.000117793 -0.000213808 55 1 0.000033594 0.000081091 0.000043490 56 1 -0.000054342 0.000010777 0.000016251 57 1 -0.000209389 -0.000018397 0.000298811 58 6 -0.000074525 0.000039183 -0.000013512 59 1 0.000026296 0.000020910 0.000072332 60 1 0.000036425 -0.000019974 -0.000049290 61 1 0.000087892 0.000033274 -0.000006411 62 6 0.000236002 0.000316233 -0.000009403 63 6 -0.000135231 -0.000047176 -0.000069067 64 6 -0.000019732 -0.000032033 0.000054543 65 1 0.000042719 -0.000001549 -0.000002125 66 6 0.000065064 0.000091592 0.000055342 67 1 0.000015023 0.000016695 -0.000017804 68 6 0.000010323 -0.000129929 -0.000096202 69 1 -0.000033345 -0.000028379 0.000002005 70 6 0.000006456 -0.000056478 -0.000222531 71 6 0.000118850 0.000134607 0.000187551 72 1 0.000070319 0.000051007 0.000005437 73 6 -0.000157887 -0.000035824 0.000072366 74 1 -0.000014043 0.000023277 -0.000019623 75 1 0.000023006 0.000012024 -0.000166630 76 1 0.000093919 -0.000202145 -0.000034178 77 6 -0.000093826 -0.000128323 -0.000085935 78 1 -0.000055322 -0.000118267 -0.000065038 79 1 0.000084277 0.000078051 -0.000091790 80 1 0.000006961 -0.000049419 0.000110791 81 6 -0.000036916 -0.000273880 0.000053619 82 1 -0.000210139 0.000059541 -0.000020194 83 6 -0.000173252 0.000108841 0.000111512 84 6 -0.000042845 0.000041571 0.000219261 85 6 0.000011402 0.000008959 0.000039927 86 1 -0.000007545 -0.000003807 0.000007085 87 6 0.000033549 -0.000005822 -0.000049138 88 1 -0.000010811 -0.000019784 -0.000000621 89 6 0.000092921 0.000042328 0.000067593 90 1 0.000008924 -0.000013706 0.000011973 91 6 0.000006589 -0.000209626 -0.000145569 92 6 -0.000040930 -0.000006148 -0.000015556 93 1 -0.000020829 0.000013608 -0.000013682 94 6 0.000083129 -0.000004234 0.000065954 95 1 -0.000003782 0.000028852 -0.000047706 96 1 -0.000009131 0.000017380 0.000022953 97 1 -0.000010364 0.000016975 -0.000036928 98 6 -0.000012966 -0.000157581 0.000104221 99 1 0.000026444 0.000081060 -0.000127952 100 1 0.000017501 0.000018497 0.000016600 101 1 0.000006627 0.000026396 -0.000013231 102 6 -0.000149107 -0.000180934 -0.000014218 103 1 -0.000073894 0.000006826 -0.000030214 104 6 0.000098463 -0.000053105 -0.000011183 105 1 -0.000035379 0.000003420 0.000021746 106 1 0.000090506 0.000020124 0.000005941 107 1 -0.000063979 0.000012175 -0.000036462 108 6 0.000127272 -0.000021408 -0.000021357 109 1 0.000005737 0.000018665 0.000082484 110 1 0.000027919 0.000007510 0.000024757 111 1 -0.000068751 0.000031314 -0.000040859 112 6 0.000060691 0.000125446 -0.000019148 113 1 -0.000004730 0.000005823 0.000003834 114 1 0.000026829 0.000003822 0.000030905 115 1 -0.000018603 -0.000033757 -0.000007427 116 6 0.000022837 0.000063005 0.000027196 117 1 0.000002035 -0.000017370 0.000007944 118 1 0.000008874 -0.000002987 0.000008656 119 1 -0.000016620 -0.000014140 0.000034498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441009 RMS 0.000096643 Leave Link 716 at Sun Oct 8 06:21:30 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025514 RMS 0.000126529 Search for a local minimum. Step number 82 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12653D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 75 76 77 78 79 80 81 82 DE= -2.40D-05 DEPred=-1.91D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 5.4319D-01 1.7391D-01 Trust test= 1.26D+00 RLast= 5.80D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 1 ITU= 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 0 ITU= 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00151 0.00194 0.00210 0.00223 0.00224 Eigenvalues --- 0.00231 0.00232 0.00235 0.00237 0.00240 Eigenvalues --- 0.00249 0.00254 0.00256 0.00269 0.00278 Eigenvalues --- 0.00293 0.00327 0.00454 0.00693 0.00760 Eigenvalues --- 0.00852 0.00871 0.01011 0.01113 0.01233 Eigenvalues --- 0.01252 0.01272 0.01343 0.01368 0.01400 Eigenvalues --- 0.01459 0.01529 0.01808 0.02007 0.02049 Eigenvalues --- 0.02061 0.02084 0.02096 0.02113 0.02119 Eigenvalues --- 0.02123 0.02132 0.02143 0.02153 0.02162 Eigenvalues --- 0.02172 0.02173 0.02184 0.02193 0.02194 Eigenvalues --- 0.02214 0.02237 0.02306 0.02380 0.02516 Eigenvalues --- 0.02594 0.02775 0.03163 0.03487 0.03583 Eigenvalues --- 0.03736 0.03765 0.03803 0.03920 0.03963 Eigenvalues --- 0.04012 0.04107 0.04196 0.04716 0.04798 Eigenvalues --- 0.04845 0.04893 0.04922 0.04982 0.04992 Eigenvalues --- 0.05044 0.05179 0.05204 0.05316 0.05326 Eigenvalues --- 0.05364 0.05378 0.05403 0.05416 0.05420 Eigenvalues --- 0.05434 0.05444 0.05449 0.05454 0.05459 Eigenvalues --- 0.05462 0.05473 0.05483 0.05486 0.05512 Eigenvalues --- 0.05522 0.05534 0.05538 0.05552 0.05553 Eigenvalues --- 0.05558 0.05565 0.05572 0.05577 0.05585 Eigenvalues --- 0.05593 0.05597 0.05614 0.05630 0.05650 Eigenvalues --- 0.05670 0.05680 0.05749 0.05769 0.05816 Eigenvalues --- 0.06031 0.06045 0.06158 0.06597 0.07605 Eigenvalues --- 0.07908 0.08341 0.09114 0.10892 0.11933 Eigenvalues --- 0.12809 0.13291 0.13955 0.14396 0.14900 Eigenvalues --- 0.15225 0.15382 0.15417 0.15577 0.15664 Eigenvalues --- 0.15762 0.15872 0.15916 0.15924 0.15959 Eigenvalues --- 0.15974 0.15981 0.15986 0.15989 0.15992 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16003 0.16005 0.16007 0.16008 0.16009 Eigenvalues --- 0.16013 0.16017 0.16019 0.16025 0.16027 Eigenvalues --- 0.16028 0.16038 0.16049 0.16050 0.16058 Eigenvalues --- 0.16064 0.16074 0.16090 0.16096 0.16110 Eigenvalues --- 0.16119 0.16140 0.16177 0.16225 0.16261 Eigenvalues --- 0.16286 0.16328 0.16420 0.16555 0.16637 Eigenvalues --- 0.16899 0.17148 0.17188 0.17424 0.17819 Eigenvalues --- 0.17973 0.18297 0.18428 0.18599 0.18841 Eigenvalues --- 0.18877 0.19194 0.19879 0.19984 0.20739 Eigenvalues --- 0.21572 0.21881 0.21952 0.22172 0.22207 Eigenvalues --- 0.22292 0.23167 0.23531 0.23644 0.23781 Eigenvalues --- 0.24181 0.24796 0.24825 0.25026 0.25090 Eigenvalues --- 0.25466 0.25655 0.26398 0.27151 0.27587 Eigenvalues --- 0.28075 0.28159 0.28243 0.28277 0.28303 Eigenvalues --- 0.28347 0.28393 0.28419 0.28443 0.28486 Eigenvalues --- 0.28514 0.28669 0.28754 0.28790 0.28821 Eigenvalues --- 0.28918 0.29585 0.29703 0.29997 0.30183 Eigenvalues --- 0.30814 0.31045 0.31201 0.31882 0.32733 Eigenvalues --- 0.33245 0.33565 0.33635 0.33763 0.33772 Eigenvalues --- 0.33789 0.33791 0.33794 0.33799 0.33806 Eigenvalues --- 0.33810 0.33814 0.33820 0.33830 0.33840 Eigenvalues --- 0.33850 0.33850 0.33869 0.33879 0.33882 Eigenvalues --- 0.33889 0.33890 0.33893 0.33902 0.33910 Eigenvalues --- 0.33916 0.33922 0.33927 0.33930 0.33936 Eigenvalues --- 0.33952 0.33963 0.33974 0.33995 0.34016 Eigenvalues --- 0.34031 0.34043 0.34064 0.34083 0.34097 Eigenvalues --- 0.34155 0.34208 0.34241 0.34261 0.34293 Eigenvalues --- 0.34326 0.34388 0.34453 0.34479 0.34493 Eigenvalues --- 0.34624 0.34676 0.34686 0.34883 0.34916 Eigenvalues --- 0.34917 0.34919 0.34921 0.34962 0.34981 Eigenvalues --- 0.35004 0.35029 0.35056 0.35143 0.35252 Eigenvalues --- 0.35368 0.35513 0.35897 0.36380 0.36968 Eigenvalues --- 0.37611 0.39026 0.39374 0.40221 0.40427 Eigenvalues --- 0.42382 0.42950 0.43097 0.43554 0.44883 Eigenvalues --- 0.44975 0.45251 0.45398 0.45456 0.45548 Eigenvalues --- 0.45597 0.45717 0.46063 0.46647 0.46673 Eigenvalues --- 0.46732 0.47091 0.49638 0.53006 0.62127 Eigenvalues --- 0.72254 0.77610 0.90075 1.03514 1.13561 Eigenvalues --- 1.76673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.72638183D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.62D-05 SmlDif= 1.00D-05 RMS Error= 0.3022062774D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.01453 -0.76506 -0.47692 0.07145 0.15601 Iteration 1 RMS(Cart)= 0.01921668 RMS(Int)= 0.00012509 Iteration 2 RMS(Cart)= 0.00021794 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000081 ITry= 1 IFail=0 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 3.23D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72996 0.00040 -0.00018 0.00099 0.00081 4.73076 R2 3.79682 0.00036 0.00051 0.00026 0.00077 3.79759 R3 3.80579 -0.00024 -0.00060 0.00028 -0.00032 3.80547 R4 4.68716 0.00006 -0.00061 -0.00020 -0.00081 4.68635 R5 3.80608 0.00023 0.00020 -0.00053 -0.00033 3.80575 R6 3.81428 -0.00021 -0.00026 -0.00129 -0.00155 3.81273 R7 2.67969 0.00032 -0.00012 0.00021 0.00009 2.67978 R8 2.68593 -0.00009 0.00007 -0.00003 0.00004 2.68596 R9 2.65136 -0.00001 -0.00003 0.00004 0.00001 2.65137 R10 2.88264 0.00014 0.00003 0.00047 0.00050 2.88314 R11 2.05701 0.00001 -0.00002 -0.00002 -0.00004 2.05697 R12 2.63041 -0.00003 -0.00003 -0.00004 -0.00007 2.63034 R13 2.05773 0.00001 0.00001 0.00002 0.00003 2.05776 R14 2.63016 -0.00008 0.00007 -0.00006 0.00001 2.63018 R15 2.05711 -0.00002 -0.00003 -0.00010 -0.00013 2.05698 R16 2.64952 0.00010 -0.00002 0.00008 0.00006 2.64958 R17 2.88896 -0.00016 -0.00026 0.00020 -0.00006 2.88890 R18 2.07086 -0.00006 0.00003 -0.00014 -0.00011 2.07075 R19 2.91362 0.00003 0.00004 0.00031 0.00035 2.91397 R20 2.91213 0.00003 -0.00002 -0.00007 -0.00008 2.91205 R21 2.07503 0.00000 0.00007 -0.00006 0.00001 2.07505 R22 2.07502 0.00002 0.00001 0.00002 0.00003 2.07504 R23 2.07398 -0.00001 -0.00003 -0.00004 -0.00008 2.07390 R24 2.07386 0.00007 0.00011 0.00022 0.00033 2.07419 R25 2.07579 0.00003 0.00006 0.00002 0.00008 2.07587 R26 2.07663 0.00002 0.00000 0.00001 0.00001 2.07664 R27 2.06406 -0.00021 -0.00002 -0.00005 -0.00006 2.06400 R28 2.90851 0.00020 0.00013 0.00063 0.00076 2.90927 R29 2.91836 -0.00016 -0.00006 -0.00030 -0.00036 2.91800 R30 2.07630 0.00004 0.00013 0.00004 0.00017 2.07647 R31 2.07590 -0.00003 0.00004 0.00001 0.00005 2.07595 R32 2.06851 0.00008 0.00006 0.00007 0.00013 2.06864 R33 2.07433 0.00000 0.00001 0.00000 0.00002 2.07434 R34 2.07652 0.00001 -0.00007 0.00009 0.00003 2.07655 R35 2.07515 0.00001 -0.00002 -0.00002 -0.00004 2.07511 R36 2.68086 -0.00034 -0.00024 -0.00021 -0.00045 2.68041 R37 2.68052 0.00020 0.00029 0.00040 0.00070 2.68122 R38 2.65200 0.00007 0.00007 0.00028 0.00035 2.65235 R39 2.88553 0.00013 0.00045 0.00002 0.00048 2.88601 R40 2.05708 -0.00002 -0.00001 -0.00008 -0.00009 2.05699 R41 2.63087 -0.00002 -0.00025 -0.00033 -0.00058 2.63029 R42 2.05795 -0.00003 -0.00001 -0.00001 -0.00002 2.05793 R43 2.63214 0.00010 0.00014 0.00026 0.00040 2.63253 R44 2.05504 0.00006 -0.00003 -0.00022 -0.00025 2.05479 R45 2.64926 -0.00003 -0.00011 -0.00004 -0.00015 2.64911 R46 2.88906 0.00019 0.00019 0.00029 0.00048 2.88954 R47 2.06168 0.00015 0.00032 -0.00012 0.00020 2.06188 R48 2.91310 0.00016 0.00002 0.00033 0.00035 2.91345 R49 2.91292 -0.00006 0.00026 -0.00011 0.00015 2.91306 R50 2.07656 -0.00004 -0.00001 -0.00015 -0.00016 2.07639 R51 2.07583 -0.00002 0.00002 -0.00015 -0.00013 2.07570 R52 2.06869 -0.00003 -0.00010 0.00002 -0.00009 2.06861 R53 2.07265 -0.00016 0.00008 -0.00023 -0.00016 2.07249 R54 2.07618 0.00001 -0.00001 0.00007 0.00006 2.07624 R55 2.07558 0.00005 0.00006 0.00007 0.00013 2.07571 R56 2.07440 0.00010 0.00008 0.00013 0.00020 2.07461 R57 2.91218 0.00002 0.00062 0.00063 0.00125 2.91343 R58 2.91024 -0.00008 -0.00027 -0.00033 -0.00060 2.90964 R59 2.07299 -0.00007 -0.00043 -0.00025 -0.00068 2.07231 R60 2.07640 0.00001 -0.00006 0.00004 -0.00002 2.07638 R61 2.07430 -0.00027 -0.00017 -0.00035 -0.00052 2.07378 R62 2.07442 -0.00005 0.00002 0.00017 0.00019 2.07462 R63 2.07509 -0.00005 -0.00011 -0.00011 -0.00022 2.07487 R64 2.07538 0.00001 0.00012 0.00009 0.00021 2.07559 R65 2.67875 0.00037 0.00032 -0.00048 -0.00016 2.67859 R66 2.68517 -0.00021 -0.00027 -0.00037 -0.00064 2.68453 R67 2.65143 0.00012 -0.00005 0.00004 -0.00001 2.65142 R68 2.88437 0.00002 0.00046 -0.00009 0.00037 2.88474 R69 2.05685 -0.00001 0.00004 0.00008 0.00012 2.05696 R70 2.63008 0.00004 0.00004 0.00013 0.00018 2.63026 R71 2.05784 0.00001 0.00000 0.00000 -0.00001 2.05783 R72 2.63070 -0.00019 -0.00004 0.00006 0.00002 2.63072 R73 2.05727 -0.00004 -0.00003 -0.00002 -0.00005 2.05722 R74 2.65015 -0.00002 0.00001 0.00005 0.00007 2.65021 R75 2.89149 -0.00001 -0.00009 0.00004 -0.00006 2.89143 R76 2.07016 -0.00002 -0.00015 -0.00003 -0.00019 2.06998 R77 2.91353 0.00014 0.00000 0.00068 0.00068 2.91421 R78 2.90904 0.00013 -0.00013 -0.00019 -0.00032 2.90871 R79 2.07521 -0.00001 -0.00003 0.00011 0.00009 2.07530 R80 2.07338 -0.00001 0.00019 0.00011 0.00030 2.07368 R81 2.07221 0.00000 0.00015 0.00003 0.00018 2.07239 R82 2.07225 -0.00009 -0.00005 -0.00004 -0.00010 2.07215 R83 2.07376 -0.00010 0.00003 -0.00013 -0.00010 2.07366 R84 2.07691 -0.00003 -0.00006 -0.00011 -0.00016 2.07675 R85 2.06743 0.00020 0.00015 0.00019 0.00034 2.06777 R86 2.90886 0.00012 0.00010 0.00018 0.00028 2.90914 R87 2.91735 0.00005 -0.00004 -0.00003 -0.00008 2.91727 R88 2.67597 -0.00015 -0.00009 -0.00017 -0.00026 2.67571 R89 2.68461 -0.00034 -0.00015 -0.00057 -0.00072 2.68389 R90 2.65471 0.00000 0.00014 -0.00001 0.00013 2.65484 R91 2.88293 0.00001 0.00034 -0.00007 0.00027 2.88320 R92 2.05734 -0.00001 -0.00005 0.00003 -0.00001 2.05732 R93 2.62689 -0.00003 -0.00014 0.00004 -0.00010 2.62679 R94 2.05806 -0.00002 0.00000 -0.00003 -0.00002 2.05804 R95 2.63493 0.00001 -0.00003 0.00005 0.00002 2.63495 R96 2.05424 -0.00001 0.00001 -0.00002 -0.00001 2.05423 R97 2.64680 0.00003 -0.00013 0.00007 -0.00006 2.64674 R98 2.88694 -0.00003 0.00001 -0.00009 -0.00008 2.88686 R99 2.05991 -0.00001 0.00006 -0.00001 0.00005 2.05996 R100 2.90960 0.00003 -0.00011 -0.00006 -0.00017 2.90943 R101 2.91498 0.00000 0.00015 -0.00012 0.00003 2.91501 R102 2.07625 0.00004 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0.00080 -0.00027 0.00053 -0.04793 D248 3.08672 0.00007 0.00122 -0.00051 0.00070 3.08743 D249 -0.03081 0.00004 -0.00114 0.00197 0.00083 -0.02997 D250 -2.08643 0.00003 -0.00132 0.00180 0.00048 -2.08595 D251 2.01760 0.00011 -0.00121 0.00192 0.00070 2.01830 D252 -3.13616 -0.00002 -0.00253 0.00256 0.00003 -3.13613 D253 1.09140 -0.00003 -0.00271 0.00239 -0.00032 1.09108 D254 -1.08776 0.00006 -0.00261 0.00251 -0.00010 -1.08785 D255 3.13681 -0.00001 0.00015 -0.00007 0.00008 3.13690 D256 -0.01316 0.00000 0.00025 0.00002 0.00028 -0.01288 D257 -0.01124 0.00001 0.00057 -0.00031 0.00026 -0.01099 D258 3.12197 0.00002 0.00067 -0.00022 0.00045 3.12242 D259 -3.12520 -0.00001 0.00059 -0.00016 0.00043 -3.12477 D260 0.02351 -0.00002 -0.00025 -0.00008 -0.00034 0.02317 D261 0.00802 0.00000 0.00069 -0.00007 0.00063 0.00865 D262 -3.12645 -0.00001 -0.00015 0.00001 -0.00014 -3.12660 D263 0.00068 0.00002 0.00010 0.00007 0.00018 0.00086 D264 -3.09097 0.00000 0.00137 -0.00134 0.00003 -3.09094 D265 -3.13376 0.00001 -0.00074 0.00015 -0.00060 -3.13435 D266 0.05777 -0.00001 0.00053 -0.00127 -0.00074 0.05703 D267 0.62714 -0.00004 -0.00175 -0.00393 -0.00568 0.62146 D268 -1.40346 -0.00004 -0.00153 -0.00411 -0.00564 -1.40910 D269 2.69813 -0.00001 -0.00167 -0.00417 -0.00583 2.69230 D270 -2.56572 -0.00001 -0.00304 -0.00247 -0.00550 -2.57122 D271 1.68687 -0.00001 -0.00282 -0.00264 -0.00547 1.68140 D272 -0.49473 0.00002 -0.00296 -0.00270 -0.00566 -0.50038 D273 -1.06298 -0.00006 -0.00325 -0.00024 -0.00349 -1.06647 D274 3.13469 -0.00004 -0.00331 -0.00001 -0.00333 3.13137 D275 1.04700 -0.00005 -0.00333 -0.00003 -0.00336 1.04363 D276 3.14116 -0.00002 -0.00353 -0.00032 -0.00385 3.13731 D277 1.05565 0.00001 -0.00359 -0.00010 -0.00369 1.05196 D278 -1.03205 0.00000 -0.00361 -0.00012 -0.00373 -1.03578 D279 1.11309 0.00001 -0.00314 -0.00025 -0.00340 1.10970 D280 -0.97242 0.00003 -0.00321 -0.00003 -0.00324 -0.97566 D281 -3.06012 0.00002 -0.00323 -0.00005 -0.00328 -3.06339 D282 -0.98154 0.00000 -0.00021 0.00092 0.00071 -0.98083 D283 -3.07502 -0.00006 -0.00031 0.00054 0.00022 -3.07480 D284 1.11643 -0.00002 -0.00032 0.00091 0.00059 1.11703 D285 1.08603 0.00005 0.00012 0.00100 0.00112 1.08715 D286 -1.00745 -0.00001 0.00001 0.00062 0.00063 -1.00682 D287 -3.09918 0.00003 0.00001 0.00099 0.00100 -3.09818 D288 3.10893 0.00007 0.00005 0.00116 0.00121 3.11013 D289 1.01544 0.00001 -0.00005 0.00077 0.00072 1.01616 D290 -1.07628 0.00005 -0.00006 0.00114 0.00109 -1.07520 D291 -1.10991 -0.00001 -0.00007 0.00090 0.00083 -1.10908 D292 3.07891 0.00004 0.00011 0.00112 0.00123 3.08015 D293 0.97428 0.00003 0.00012 0.00132 0.00143 0.97571 D294 3.13794 -0.00003 0.00007 0.00107 0.00114 3.13908 D295 1.04357 0.00002 0.00025 0.00129 0.00154 1.04512 D296 -1.06106 0.00000 0.00026 0.00148 0.00174 -1.05932 D297 1.11421 -0.00005 0.00002 0.00044 0.00046 1.11467 D298 -0.98015 -0.00001 0.00020 0.00066 0.00086 -0.97929 D299 -3.08479 -0.00002 0.00021 0.00086 0.00106 -3.08373 D300 -0.90657 0.00000 0.00049 -0.00190 -0.00141 -0.90799 D301 -3.00225 0.00000 0.00046 -0.00189 -0.00143 -3.00368 D302 1.20679 0.00003 0.00066 -0.00185 -0.00119 1.20560 D303 1.17446 0.00000 0.00042 -0.00245 -0.00204 1.17243 D304 -0.92121 0.00000 0.00039 -0.00244 -0.00206 -0.92327 D305 -2.99536 0.00003 0.00058 -0.00240 -0.00182 -2.99718 D306 -3.07848 -0.00003 0.00023 -0.00185 -0.00162 -3.08011 D307 1.10903 -0.00003 0.00020 -0.00184 -0.00164 1.10739 D308 -0.96512 0.00000 0.00040 -0.00179 -0.00140 -0.96652 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.162373 0.001800 NO RMS Displacement 0.019224 0.001200 NO Predicted change in Energy=-2.929070D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 06:21:36 2017, MaxMem= 2147483648 cpu: 37.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.11D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.965004 -0.292467 0.869917 2 33 0 -1.943536 0.061991 0.825020 3 32 0 -0.010572 -0.376586 -0.665366 4 6 0 3.400720 -1.590383 0.328973 5 6 0 3.118441 -2.836805 -0.285594 6 6 0 4.185966 -3.619279 -0.751063 7 1 0 3.967914 -4.559436 -1.254443 8 6 0 5.509004 -3.226026 -0.571186 9 1 0 6.322975 -3.844139 -0.946869 10 6 0 5.779136 -2.053551 0.128470 11 1 0 6.810699 -1.765791 0.323205 12 6 0 4.748168 -1.229589 0.601827 13 6 0 1.712083 -3.395901 -0.478757 14 1 0 0.999221 -2.762512 0.061068 15 6 0 1.562444 -4.808599 0.120968 16 1 0 2.185541 -5.540169 -0.410357 17 1 0 0.516348 -5.132767 0.041299 18 1 0 1.851696 -4.816510 1.179596 19 6 0 1.307697 -3.389564 -1.965728 20 1 0 1.373607 -2.379832 -2.390997 21 1 0 0.274474 -3.743198 -2.084497 22 1 0 1.972404 -4.046911 -2.543368 23 6 0 5.163446 -0.024702 1.446123 24 1 0 4.266019 0.494973 1.788915 25 6 0 6.006060 0.991237 0.653662 26 1 0 6.936342 0.528490 0.296112 27 1 0 6.275394 1.839665 1.297420 28 1 0 5.450684 1.373861 -0.208590 29 6 0 5.907169 -0.484013 2.719021 30 1 0 5.298064 -1.192641 3.295021 31 1 0 6.131854 0.384071 3.354193 32 1 0 6.855986 -0.975812 2.466631 33 6 0 2.685969 1.384416 0.019312 34 6 0 3.013425 1.461656 -1.358619 35 6 0 3.416670 2.699801 -1.882431 36 1 0 3.679009 2.763014 -2.936966 37 6 0 3.489744 3.839085 -1.086156 38 1 0 3.795555 4.791243 -1.517221 39 6 0 3.179642 3.750602 0.269083 40 1 0 3.252607 4.638909 0.891910 41 6 0 2.789145 2.533635 0.844998 42 6 0 2.982179 0.281126 -2.326992 43 1 0 2.586815 -0.592585 -1.806597 44 6 0 4.402556 -0.089602 -2.798186 45 1 0 4.860965 0.747507 -3.342635 46 1 0 4.358331 -0.955279 -3.472842 47 1 0 5.041333 -0.346930 -1.947288 48 6 0 2.059979 0.544739 -3.533788 49 1 0 1.044193 0.792983 -3.203125 50 1 0 2.013512 -0.351151 -4.168106 51 1 0 2.433354 1.375079 -4.148316 52 6 0 2.472948 2.495469 2.340538 53 1 0 2.621197 1.464947 2.688803 54 6 0 0.992174 2.841908 2.593888 55 1 0 0.785215 3.868624 2.268941 56 1 0 0.754279 2.756627 3.663206 57 1 0 0.329703 2.166842 2.037382 58 6 0 3.394779 3.384489 3.195284 59 1 0 4.451994 3.183966 2.977710 60 1 0 3.210978 3.185855 4.259384 61 1 0 3.204679 4.452330 3.022185 62 6 0 -3.055502 1.646627 0.269753 63 6 0 -2.534133 2.766678 -0.425099 64 6 0 -3.424515 3.744143 -0.894553 65 1 0 -3.028452 4.587735 -1.456973 66 6 0 -4.791263 3.664531 -0.643617 67 1 0 -5.466196 4.429842 -1.023866 68 6 0 -5.280768 2.614821 0.128707 69 1 0 -6.340686 2.573132 0.373564 70 6 0 -4.434736 1.603905 0.607349 71 6 0 -1.048248 2.997363 -0.688257 72 1 0 -0.470479 2.252162 -0.130832 73 6 0 -0.587225 4.379305 -0.182414 74 1 0 -1.031602 5.188112 -0.777730 75 1 0 0.504847 4.451516 -0.261969 76 1 0 -0.875068 4.528351 0.865248 77 6 0 -0.693401 2.831766 -2.176838 78 1 0 -0.962739 1.832327 -2.538734 79 1 0 0.385620 2.968172 -2.322595 80 1 0 -1.230320 3.574498 -2.783304 81 6 0 -5.065103 0.554037 1.524710 82 1 0 -4.290489 -0.147609 1.848708 83 6 0 -3.060942 -1.390116 -0.019693 84 6 0 -3.486402 -1.329461 -1.368823 85 6 0 -4.308838 -2.356893 -1.860428 86 1 0 -4.649274 -2.306220 -2.893276 87 6 0 -4.686429 -3.430603 -1.062448 88 1 0 -5.328346 -4.214066 -1.462695 89 6 0 -4.229315 -3.503267 0.252845 90 1 0 -4.514881 -4.353219 0.867428 91 6 0 -3.417602 -2.498257 0.793901 92 6 0 -3.081096 -0.243296 -2.360695 93 1 0 -2.444806 0.479871 -1.850351 94 6 0 -4.291878 0.540514 -2.899246 95 1 0 -4.984115 -0.123609 -3.435043 96 1 0 -3.952051 1.315789 -3.599119 97 1 0 -4.833491 1.027690 -2.081942 98 6 0 -2.249651 -0.839854 -3.514946 99 1 0 -1.369211 -1.371228 -3.128575 100 1 0 -1.907081 -0.038663 -4.184381 101 1 0 -2.844492 -1.549850 -4.105038 102 6 0 -2.883064 -2.647845 2.217148 103 1 0 -2.812616 -1.641280 2.655199 104 6 0 -1.452596 -3.230099 2.172381 105 1 0 -1.473539 -4.241025 1.742343 106 1 0 -1.024296 -3.287929 3.182739 107 1 0 -0.793362 -2.610267 1.550214 108 6 0 -3.774633 -3.477414 3.156472 109 1 0 -4.809819 -3.111776 3.149465 110 1 0 -3.386456 -3.411734 4.181141 111 1 0 -3.782892 -4.539177 2.875089 112 6 0 -6.160786 -0.264785 0.818373 113 1 0 -6.578863 -1.008046 1.510765 114 1 0 -5.759720 -0.791523 -0.053275 115 1 0 -6.979344 0.389380 0.487656 116 6 0 -5.612906 1.217877 2.806271 117 1 0 -4.825285 1.779186 3.325341 118 1 0 -6.006184 0.449982 3.486925 119 1 0 -6.428414 1.913656 2.568862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760447 0.0416875 0.0354735 Leave Link 202 at Sun Oct 8 06:21:37 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10961.5801434093 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3361458070 Hartrees. Nuclear repulsion after empirical dispersion term = 10961.2439976023 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 06:21:37 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.70D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.45D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8701026946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1541 1547 1552 1552 1552 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 06:29:04 2017, MaxMem= 2147483648 cpu: 3559.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 06:29:05 2017, MaxMem= 2147483648 cpu: 4.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000283 -0.000925 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25713696198 Leave Link 401 at Sun Oct 8 06:29:55 2017, MaxMem= 2147483648 cpu: 363.4 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22474287273 DIIS: error= 7.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22474287273 IErMin= 1 ErrMin= 7.10D-04 ErrMax= 7.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-03 BMatP= 2.95D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=4.00D-03 OVMax= 7.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -8421.22589430257 Delta-E= -0.001151429842 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22589430257 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.95D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02 0.998D+00 Coeff: 0.164D-02 0.998D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=5.97D-04 DE=-1.15D-03 OVMax= 1.71D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22766278068 Delta-E= -0.001768478116 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22766278068 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-05 BMatP= 7.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=5.97D-04 DE=-1.77D-03 OVMax= 3.34D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -8421.22762873134 Delta-E= 0.000034049343 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22766278068 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 7.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D+00 0.367D+00 Coeff: 0.633D+00 0.367D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=1.15D-03 DE= 3.40D-05 OVMax= 3.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 9.45D-01 E= -8421.22767358810 Delta-E= -0.000044856755 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22767358810 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 7.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D+00 0.273D+00 0.568D+00 Coeff: 0.159D+00 0.273D+00 0.568D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=3.77D-04 DE=-4.49D-05 OVMax= 9.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 9.69D-01 8.23D-01 E= -8421.22767970840 Delta-E= -0.000006120303 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22767970840 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-06 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D-02 0.141D+00 0.424D+00 0.428D+00 Coeff: 0.677D-02 0.141D+00 0.424D+00 0.428D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.89D-04 DE=-6.12D-06 OVMax= 8.87D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.40D-07 CP: 1.00D+00 9.76D-01 8.19D-01 5.28D-01 E= -8421.22768202234 Delta-E= -0.000002313944 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22768202234 IErMin= 5 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-07 BMatP= 8.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.835D-01 0.261D+00 0.295D+00 0.365D+00 Coeff: -0.415D-02 0.835D-01 0.261D+00 0.295D+00 0.365D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=9.85D-05 DE=-2.31D-06 OVMax= 5.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 9.79D-01 8.21D-01 5.35D-01 4.37D-01 E= -8421.22768217798 Delta-E= -0.000000155640 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22768217798 IErMin= 6 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 6.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.469D-01 0.148D+00 0.173D+00 0.274D+00 0.362D+00 Coeff: -0.380D-02 0.469D-01 0.148D+00 0.173D+00 0.274D+00 0.362D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=4.39D-05 DE=-1.56D-07 OVMax= 2.68D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 9.79D-01 8.15D-01 5.21D-01 6.16D-01 CP: 6.39D-01 E= -8421.22768220080 Delta-E= -0.000000022821 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22768220080 IErMin= 7 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 9.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.193D-01 0.609D-01 0.739D-01 0.142D+00 0.314D+00 Coeff-Com: 0.393D+00 Coeff: -0.216D-02 0.193D-01 0.609D-01 0.739D-01 0.142D+00 0.314D+00 Coeff: 0.393D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=2.04D-05 DE=-2.28D-08 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 9.79D-01 8.19D-01 5.29D-01 5.69D-01 CP: 7.76D-01 6.33D-01 E= -8421.22768220741 Delta-E= -0.000000006603 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22768220741 IErMin= 8 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03 0.307D-02 0.990D-02 0.143D-01 0.431D-01 0.175D+00 Coeff-Com: 0.343D+00 0.412D+00 Coeff: -0.785D-03 0.307D-02 0.990D-02 0.143D-01 0.431D-01 0.175D+00 Coeff: 0.343D+00 0.412D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=6.57D-06 DE=-6.60D-09 OVMax= 3.86D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 9.80D-01 8.18D-01 5.29D-01 5.92D-01 CP: 7.66D-01 7.83D-01 6.82D-01 E= -8421.22768220851 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22768220851 IErMin= 9 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 6.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03-0.136D-02-0.413D-02-0.345D-02 0.409D-02 0.673D-01 Coeff-Com: 0.171D+00 0.298D+00 0.469D+00 Coeff: -0.164D-03-0.136D-02-0.413D-02-0.345D-02 0.409D-02 0.673D-01 Coeff: 0.171D+00 0.298D+00 0.469D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=3.84D-06 DE=-1.11D-09 OVMax= 1.91D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 9.80D-01 8.18D-01 5.31D-01 5.85D-01 CP: 7.93D-01 7.70D-01 8.32D-01 8.53D-01 E= -8421.22768220926 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22768220926 IErMin=10 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 7.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-04-0.164D-02-0.511D-02-0.552D-02-0.519D-02 0.149D-01 Coeff-Com: 0.599D-01 0.133D+00 0.345D+00 0.464D+00 Coeff: 0.447D-04-0.164D-02-0.511D-02-0.552D-02-0.519D-02 0.149D-01 Coeff: 0.599D-01 0.133D+00 0.345D+00 0.464D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.35D-09 MaxDP=1.62D-06 DE=-7.42D-10 OVMax= 7.71D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.42D-09 CP: 1.00D+00 9.80D-01 8.18D-01 5.31D-01 5.91D-01 CP: 7.92D-01 7.90D-01 8.27D-01 9.76D-01 7.85D-01 E= -8421.22768220806 Delta-E= 0.000000001201 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22768220926 IErMin=11 ErrMin= 5.81D-08 ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-04-0.751D-03-0.236D-02-0.286D-02-0.457D-02-0.823D-02 Coeff-Com: -0.402D-02 0.131D-01 0.119D+00 0.321D+00 0.570D+00 Coeff: 0.666D-04-0.751D-03-0.236D-02-0.286D-02-0.457D-02-0.823D-02 Coeff: -0.402D-02 0.131D-01 0.119D+00 0.321D+00 0.570D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=6.98D-07 DE= 1.20D-09 OVMax= 1.02D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.17D-09 CP: 1.00D+00 9.80D-01 8.18D-01 5.31D-01 5.92D-01 CP: 7.96D-01 7.96D-01 8.41D-01 1.01D+00 9.07D-01 CP: 9.59D-01 E= -8421.22768220830 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -8421.22768220926 IErMin=12 ErrMin= 3.51D-08 ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04-0.242D-03-0.763D-03-0.105D-02-0.246D-02-0.910D-02 Coeff-Com: -0.152D-01-0.167D-01 0.176D-01 0.147D+00 0.427D+00 0.454D+00 Coeff: 0.410D-04-0.242D-03-0.763D-03-0.105D-02-0.246D-02-0.910D-02 Coeff: -0.152D-01-0.167D-01 0.176D-01 0.147D+00 0.427D+00 0.454D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.43D-09 MaxDP=1.96D-07 DE=-2.47D-10 OVMax= 7.88D-07 SCF Done: E(UB97D) = -8421.22768221 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403779255568D+03 PE=-4.192965144110D+04 EE= 1.414340050572D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 06:46:53 2017, MaxMem= 2147483648 cpu: 7894.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 06:46:57 2017, MaxMem= 2147483648 cpu: 21.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 06:46:57 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 06:48:55 2017, MaxMem= 2147483648 cpu: 936.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.39596688D-01 2.45141749D-02-9.79856932D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000197561 -0.000011071 -0.000004518 2 33 0.000099820 0.000082220 -0.000126515 3 32 0.000232034 -0.000105555 0.000054664 4 6 -0.000138894 -0.000126143 0.000100854 5 6 0.000028190 0.000126903 0.000079137 6 6 0.000055391 0.000003016 -0.000052984 7 1 0.000065292 0.000017774 -0.000036146 8 6 -0.000051827 -0.000050158 0.000047124 9 1 -0.000011722 -0.000016437 0.000014744 10 6 -0.000008212 0.000056058 -0.000014366 11 1 -0.000034653 -0.000000999 0.000029420 12 6 0.000124385 0.000030209 -0.000004323 13 6 -0.000090251 0.000093992 -0.000023961 14 1 -0.000020920 0.000010979 -0.000019719 15 6 0.000038876 -0.000045557 0.000016946 16 1 -0.000041144 -0.000046981 0.000011921 17 1 -0.000008533 0.000020865 0.000007052 18 1 0.000015409 0.000009044 0.000010811 19 6 0.000063885 0.000068926 -0.000000756 20 1 -0.000060409 -0.000010828 -0.000026095 21 1 0.000008857 -0.000014706 -0.000004178 22 1 -0.000003344 -0.000000230 -0.000022446 23 6 0.000007193 0.000105082 0.000114667 24 1 -0.000157425 0.000075172 -0.000086003 25 6 -0.000050739 -0.000109873 -0.000042652 26 1 -0.000003619 0.000064643 0.000023397 27 1 0.000038966 0.000036086 -0.000040868 28 1 -0.000021140 0.000012072 -0.000029583 29 6 0.000058261 -0.000028869 -0.000063019 30 1 -0.000008587 0.000018707 -0.000013825 31 1 0.000006345 -0.000017875 -0.000006117 32 1 -0.000026613 0.000031393 -0.000006507 33 6 -0.000042020 0.000349000 -0.000246379 34 6 -0.000024424 -0.000190530 0.000220704 35 6 -0.000063480 0.000011046 0.000022071 36 1 0.000071433 0.000002561 -0.000040946 37 6 -0.000034685 -0.000032550 -0.000130558 38 1 -0.000039794 0.000015441 0.000011124 39 6 -0.000038161 0.000089627 0.000108153 40 1 0.000026374 -0.000039182 0.000114818 41 6 -0.000133208 -0.000357329 0.000103919 42 6 0.000205396 -0.000103808 -0.000039722 43 1 -0.000132616 0.000044114 0.000022981 44 6 -0.000065857 -0.000024258 -0.000042112 45 1 0.000008408 -0.000006811 -0.000016128 46 1 0.000014068 0.000022243 -0.000004719 47 1 0.000066577 0.000034653 -0.000060273 48 6 -0.000059504 -0.000040376 0.000098037 49 1 -0.000063649 0.000064605 -0.000128618 50 1 0.000021546 0.000017077 -0.000009279 51 1 -0.000013271 -0.000003639 0.000013030 52 6 0.000368200 -0.000081772 0.000077369 53 1 -0.000053438 0.000098534 -0.000005296 54 6 -0.000128551 0.000026920 -0.000222704 55 1 0.000165790 0.000007072 0.000022304 56 1 -0.000035637 0.000001559 0.000023222 57 1 -0.000039862 -0.000005429 0.000095695 58 6 -0.000130930 -0.000015911 -0.000080039 59 1 0.000098082 0.000006497 0.000093498 60 1 -0.000011872 -0.000023349 -0.000004536 61 1 0.000002977 0.000046598 -0.000118092 62 6 0.000003377 0.000290996 0.000017247 63 6 -0.000232656 -0.000166713 -0.000188816 64 6 0.000014033 -0.000010544 0.000074753 65 1 0.000067997 0.000022717 0.000017420 66 6 0.000034527 0.000084513 0.000025401 67 1 0.000006840 -0.000005757 -0.000007863 68 6 0.000006041 -0.000074604 -0.000055225 69 1 -0.000007058 -0.000006021 0.000013871 70 6 0.000103494 -0.000007531 -0.000178158 71 6 0.000191388 0.000020683 0.000418632 72 1 0.000050635 -0.000041593 0.000139042 73 6 -0.000115350 0.000023970 -0.000021492 74 1 -0.000042340 -0.000038225 -0.000012634 75 1 0.000068843 0.000018847 -0.000143710 76 1 0.000040477 -0.000072955 -0.000057833 77 6 -0.000087640 -0.000015177 -0.000142580 78 1 -0.000071541 -0.000059251 -0.000103235 79 1 0.000039011 0.000016862 -0.000010472 80 1 0.000026200 -0.000029950 0.000053915 81 6 0.000030014 -0.000178620 0.000022337 82 1 -0.000059953 -0.000007630 0.000041001 83 6 -0.000216256 0.000005614 0.000018041 84 6 0.000027085 0.000091040 0.000048154 85 6 -0.000028914 -0.000103039 0.000017928 86 1 -0.000010605 0.000002597 0.000004935 87 6 0.000042843 0.000072591 0.000013284 88 1 -0.000009559 -0.000012151 -0.000005169 89 6 0.000051485 0.000060476 0.000031341 90 1 0.000028005 -0.000013632 0.000025585 91 6 0.000011013 -0.000116860 -0.000030859 92 6 -0.000153860 0.000053042 0.000041155 93 1 0.000025855 0.000033191 0.000036018 94 6 0.000098479 -0.000015807 0.000008664 95 1 -0.000025317 0.000000363 -0.000012626 96 1 -0.000013294 -0.000014090 0.000005472 97 1 0.000013940 -0.000016917 -0.000002648 98 6 0.000070357 -0.000074475 0.000041619 99 1 0.000012844 0.000046496 -0.000051206 100 1 0.000018664 -0.000002080 0.000015751 101 1 0.000006572 0.000019405 -0.000018948 102 6 0.000031174 -0.000028287 -0.000059996 103 1 -0.000082567 0.000079375 0.000043673 104 6 0.000085030 -0.000041606 0.000032986 105 1 -0.000015305 -0.000012346 0.000025610 106 1 0.000010577 0.000020740 0.000006556 107 1 0.000039508 0.000015346 -0.000016867 108 6 0.000051716 -0.000033030 0.000001457 109 1 -0.000015261 -0.000009631 0.000026924 110 1 0.000013256 0.000001654 0.000034359 111 1 -0.000065973 0.000021852 -0.000028564 112 6 0.000062650 0.000071027 -0.000015022 113 1 -0.000000206 -0.000010138 0.000008199 114 1 0.000035472 -0.000015510 0.000053309 115 1 -0.000010113 -0.000025293 0.000005793 116 6 -0.000005991 0.000053266 0.000009244 117 1 0.000004630 -0.000027429 0.000006376 118 1 0.000006758 -0.000008745 0.000003143 119 1 -0.000006237 -0.000021489 0.000011050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418632 RMS 0.000079067 Leave Link 716 at Sun Oct 8 06:48:55 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754413 RMS 0.000098347 Search for a local minimum. Step number 83 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98347D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 DE= -3.14D-05 DEPred=-2.93D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.4319D-01 2.9868D-01 Trust test= 1.07D+00 RLast= 9.96D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 -1 ITU= 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 0 ITU= 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00060 0.00202 0.00210 0.00221 0.00224 Eigenvalues --- 0.00231 0.00232 0.00235 0.00237 0.00240 Eigenvalues --- 0.00252 0.00254 0.00256 0.00265 0.00278 Eigenvalues --- 0.00285 0.00326 0.00485 0.00714 0.00772 Eigenvalues --- 0.00859 0.00894 0.01029 0.01144 0.01226 Eigenvalues --- 0.01252 0.01288 0.01359 0.01376 0.01404 Eigenvalues --- 0.01462 0.01549 0.01796 0.01944 0.02049 Eigenvalues --- 0.02055 0.02091 0.02101 0.02113 0.02117 Eigenvalues --- 0.02127 0.02129 0.02149 0.02151 0.02163 Eigenvalues --- 0.02172 0.02174 0.02183 0.02185 0.02196 Eigenvalues --- 0.02213 0.02222 0.02359 0.02408 0.02487 Eigenvalues --- 0.02520 0.02668 0.03232 0.03571 0.03593 Eigenvalues --- 0.03739 0.03762 0.03877 0.03947 0.03966 Eigenvalues --- 0.04009 0.04102 0.04232 0.04715 0.04830 Eigenvalues --- 0.04853 0.04903 0.04957 0.04986 0.05009 Eigenvalues --- 0.05057 0.05180 0.05216 0.05319 0.05332 Eigenvalues --- 0.05368 0.05380 0.05409 0.05412 0.05429 Eigenvalues --- 0.05434 0.05445 0.05449 0.05453 0.05457 Eigenvalues --- 0.05467 0.05474 0.05484 0.05496 0.05514 Eigenvalues --- 0.05531 0.05536 0.05539 0.05546 0.05552 Eigenvalues --- 0.05560 0.05569 0.05572 0.05577 0.05589 Eigenvalues --- 0.05594 0.05596 0.05618 0.05624 0.05661 Eigenvalues --- 0.05662 0.05676 0.05744 0.05775 0.05824 Eigenvalues --- 0.06038 0.06198 0.06210 0.06548 0.07692 Eigenvalues --- 0.08081 0.08696 0.09077 0.10772 0.11922 Eigenvalues --- 0.12650 0.13227 0.14071 0.14549 0.14929 Eigenvalues --- 0.15244 0.15382 0.15454 0.15538 0.15689 Eigenvalues --- 0.15778 0.15877 0.15924 0.15944 0.15959 Eigenvalues --- 0.15975 0.15983 0.15984 0.15991 0.15993 Eigenvalues --- 0.15994 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16005 0.16005 0.16007 0.16008 0.16009 Eigenvalues --- 0.16015 0.16020 0.16021 0.16025 0.16030 Eigenvalues --- 0.16034 0.16036 0.16047 0.16058 0.16065 Eigenvalues --- 0.16071 0.16090 0.16094 0.16097 0.16109 Eigenvalues --- 0.16122 0.16143 0.16190 0.16218 0.16264 Eigenvalues --- 0.16311 0.16329 0.16497 0.16510 0.16589 Eigenvalues --- 0.16909 0.17097 0.17183 0.17416 0.17849 Eigenvalues --- 0.17989 0.18281 0.18455 0.18644 0.18769 Eigenvalues --- 0.19096 0.19404 0.19844 0.20372 0.20398 Eigenvalues --- 0.21014 0.21920 0.22103 0.22181 0.22211 Eigenvalues --- 0.22536 0.23175 0.23561 0.23647 0.23746 Eigenvalues --- 0.24160 0.24813 0.24833 0.24979 0.25092 Eigenvalues --- 0.25409 0.25777 0.26177 0.27279 0.27611 Eigenvalues --- 0.28017 0.28169 0.28243 0.28281 0.28314 Eigenvalues --- 0.28369 0.28405 0.28423 0.28451 0.28489 Eigenvalues --- 0.28512 0.28661 0.28709 0.28807 0.28834 Eigenvalues --- 0.28911 0.29638 0.29687 0.30037 0.30098 Eigenvalues --- 0.30865 0.31050 0.31199 0.31898 0.32662 Eigenvalues --- 0.33389 0.33613 0.33646 0.33760 0.33772 Eigenvalues --- 0.33788 0.33791 0.33794 0.33799 0.33805 Eigenvalues --- 0.33809 0.33814 0.33821 0.33830 0.33839 Eigenvalues --- 0.33842 0.33851 0.33868 0.33874 0.33882 Eigenvalues --- 0.33889 0.33891 0.33896 0.33904 0.33913 Eigenvalues --- 0.33916 0.33920 0.33927 0.33930 0.33941 Eigenvalues --- 0.33955 0.33966 0.33980 0.33997 0.34024 Eigenvalues --- 0.34031 0.34043 0.34057 0.34083 0.34097 Eigenvalues --- 0.34171 0.34217 0.34237 0.34252 0.34299 Eigenvalues --- 0.34320 0.34392 0.34458 0.34487 0.34518 Eigenvalues --- 0.34639 0.34659 0.34689 0.34851 0.34916 Eigenvalues --- 0.34919 0.34920 0.34921 0.34931 0.34980 Eigenvalues --- 0.35008 0.35034 0.35053 0.35125 0.35235 Eigenvalues --- 0.35398 0.35554 0.35908 0.36133 0.36945 Eigenvalues --- 0.37602 0.38823 0.39222 0.40109 0.40298 Eigenvalues --- 0.42318 0.42954 0.43124 0.43583 0.44656 Eigenvalues --- 0.44975 0.45226 0.45318 0.45448 0.45548 Eigenvalues --- 0.45592 0.45664 0.46174 0.46640 0.46652 Eigenvalues --- 0.46731 0.47097 0.48576 0.53852 0.64619 Eigenvalues --- 0.71885 0.77732 0.89936 1.06494 1.13506 Eigenvalues --- 1.76124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.29125680D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.89D-05 SmlDif= 1.00D-05 RMS Error= 0.4264255174D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94416 1.30631 -1.00399 -0.45358 0.20709 Iteration 1 RMS(Cart)= 0.02482041 RMS(Int)= 0.00028803 Iteration 2 RMS(Cart)= 0.00050002 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000163 ITry= 1 IFail=0 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 3.23D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73076 0.00029 -0.00050 0.00080 0.00030 4.73106 R2 3.79759 0.00031 0.00016 0.00034 0.00050 3.79809 R3 3.80547 0.00015 -0.00053 0.00016 -0.00038 3.80509 R4 4.68635 0.00019 0.00033 -0.00036 -0.00003 4.68632 R5 3.80575 0.00022 0.00042 -0.00050 -0.00008 3.80567 R6 3.81273 -0.00003 -0.00033 -0.00048 -0.00081 3.81192 R7 2.67978 0.00024 -0.00028 0.00023 -0.00005 2.67972 R8 2.68596 0.00002 0.00017 -0.00008 0.00009 2.68605 R9 2.65137 -0.00003 -0.00004 0.00003 -0.00002 2.65136 R10 2.88314 -0.00006 0.00006 0.00011 0.00017 2.88331 R11 2.05697 0.00003 -0.00004 0.00002 -0.00002 2.05694 R12 2.63034 0.00001 -0.00008 0.00003 -0.00005 2.63029 R13 2.05776 0.00000 0.00001 0.00000 0.00002 2.05778 R14 2.63018 -0.00012 0.00015 -0.00016 -0.00001 2.63017 R15 2.05698 0.00004 -0.00008 0.00002 -0.00006 2.05692 R16 2.64958 0.00002 0.00000 0.00000 0.00000 2.64958 R17 2.88890 -0.00019 -0.00008 -0.00018 -0.00026 2.88864 R18 2.07075 -0.00003 0.00001 -0.00002 -0.00001 2.07074 R19 2.91397 -0.00005 0.00017 0.00003 0.00020 2.91417 R20 2.91205 0.00006 -0.00009 0.00014 0.00005 2.91210 R21 2.07505 0.00000 0.00005 -0.00001 0.00004 2.07509 R22 2.07504 0.00000 0.00002 0.00000 0.00003 2.07507 R23 2.07390 0.00000 -0.00004 -0.00002 -0.00006 2.07384 R24 2.07419 0.00001 0.00007 0.00021 0.00028 2.07447 R25 2.07587 0.00000 0.00006 0.00000 0.00006 2.07593 R26 2.07664 0.00002 -0.00001 0.00001 -0.00001 2.07664 R27 2.06400 -0.00019 0.00018 -0.00020 -0.00002 2.06398 R28 2.90927 0.00006 0.00009 0.00035 0.00044 2.90971 R29 2.91800 -0.00009 -0.00006 -0.00019 -0.00024 2.91775 R30 2.07647 0.00000 0.00013 0.00002 0.00015 2.07661 R31 2.07595 -0.00005 0.00005 -0.00007 -0.00002 2.07592 R32 2.06864 0.00001 0.00002 0.00008 0.00009 2.06874 R33 2.07434 0.00000 0.00000 0.00001 0.00002 2.07436 R34 2.07655 0.00001 -0.00007 0.00010 0.00003 2.07658 R35 2.07511 0.00003 -0.00006 0.00006 -0.00001 2.07510 R36 2.68041 0.00005 0.00006 -0.00058 -0.00052 2.67989 R37 2.68122 0.00030 0.00009 0.00088 0.00097 2.68218 R38 2.65235 0.00006 0.00004 0.00032 0.00036 2.65271 R39 2.88601 0.00007 0.00057 -0.00003 0.00054 2.88655 R40 2.05699 0.00002 -0.00001 -0.00001 -0.00002 2.05697 R41 2.63029 0.00000 -0.00023 -0.00034 -0.00057 2.62972 R42 2.05793 -0.00002 0.00001 -0.00001 0.00000 2.05793 R43 2.63253 0.00005 0.00014 0.00044 0.00057 2.63311 R44 2.05479 0.00011 -0.00013 -0.00017 -0.00030 2.05450 R45 2.64911 -0.00013 -0.00007 -0.00018 -0.00025 2.64886 R46 2.88954 -0.00004 0.00032 0.00034 0.00066 2.89020 R47 2.06188 0.00003 0.00015 0.00012 0.00027 2.06215 R48 2.91345 0.00002 -0.00005 0.00017 0.00011 2.91356 R49 2.91306 -0.00006 0.00033 -0.00006 0.00027 2.91333 R50 2.07639 0.00002 0.00000 -0.00008 -0.00008 2.07631 R51 2.07570 0.00001 0.00000 -0.00004 -0.00004 2.07566 R52 2.06861 -0.00008 -0.00015 0.00002 -0.00013 2.06848 R53 2.07249 -0.00010 0.00016 -0.00022 -0.00006 2.07243 R54 2.07624 0.00001 -0.00001 0.00005 0.00003 2.07627 R55 2.07571 0.00000 0.00003 -0.00001 0.00001 2.07572 R56 2.07461 0.00011 0.00005 0.00021 0.00026 2.07487 R57 2.91343 -0.00004 0.00080 0.00054 0.00135 2.91477 R58 2.90964 -0.00005 -0.00027 -0.00040 -0.00066 2.90897 R59 2.07231 0.00006 -0.00040 -0.00018 -0.00058 2.07172 R60 2.07638 0.00002 -0.00006 0.00000 -0.00006 2.07632 R61 2.07378 -0.00007 -0.00011 -0.00033 -0.00043 2.07335 R62 2.07462 -0.00012 0.00004 -0.00003 0.00001 2.07463 R63 2.07487 -0.00001 -0.00012 -0.00008 -0.00020 2.07467 R64 2.07559 -0.00003 0.00012 0.00008 0.00020 2.07579 R65 2.67859 0.00035 0.00028 -0.00008 0.00020 2.67879 R66 2.68453 0.00016 -0.00014 -0.00010 -0.00024 2.68429 R67 2.65142 0.00010 -0.00010 0.00012 0.00002 2.65143 R68 2.88474 -0.00007 0.00042 0.00009 0.00052 2.88526 R69 2.05696 -0.00004 0.00005 -0.00006 -0.00001 2.05695 R70 2.63026 -0.00002 -0.00003 0.00013 0.00010 2.63036 R71 2.05783 0.00001 -0.00001 0.00001 0.00000 2.05783 R72 2.63072 -0.00018 -0.00001 -0.00010 -0.00011 2.63061 R73 2.05722 0.00000 -0.00003 0.00001 -0.00002 2.05720 R74 2.65021 -0.00004 0.00000 -0.00001 0.00000 2.65021 R75 2.89143 -0.00001 -0.00019 0.00007 -0.00012 2.89131 R76 2.06998 0.00001 -0.00013 0.00007 -0.00006 2.06992 R77 2.91421 -0.00002 0.00013 0.00028 0.00041 2.91463 R78 2.90871 0.00021 -0.00043 0.00014 -0.00029 2.90842 R79 2.07530 0.00001 0.00001 0.00005 0.00007 2.07536 R80 2.07368 -0.00006 0.00016 -0.00002 0.00014 2.07382 R81 2.07239 -0.00004 0.00014 -0.00001 0.00013 2.07251 R82 2.07215 -0.00002 -0.00001 -0.00007 -0.00008 2.07207 R83 2.07366 -0.00004 0.00007 -0.00004 0.00003 2.07369 R84 2.07675 0.00001 -0.00007 -0.00002 -0.00008 2.07667 R85 2.06777 0.00006 0.00004 0.00011 0.00015 2.06791 R86 2.90914 0.00006 0.00008 0.00013 0.00021 2.90935 R87 2.91727 0.00001 -0.00006 -0.00003 -0.00009 2.91718 R88 2.67571 -0.00010 -0.00013 -0.00009 -0.00022 2.67549 R89 2.68389 0.00003 -0.00012 0.00005 -0.00007 2.68382 R90 2.65484 -0.00006 0.00023 -0.00007 0.00016 2.65500 R91 2.88320 -0.00006 0.00046 -0.00028 0.00018 2.88338 R92 2.05732 -0.00001 -0.00003 0.00004 0.00001 2.05733 R93 2.62679 0.00004 -0.00011 -0.00005 -0.00016 2.62662 R94 2.05804 -0.00001 0.00001 -0.00002 -0.00001 2.05803 R95 2.63495 0.00001 -0.00001 0.00010 0.00008 2.63503 R96 2.05423 0.00000 0.00005 -0.00002 0.00003 2.05425 R97 2.64674 0.00007 -0.00023 0.00008 -0.00014 2.64660 R98 2.88686 0.00002 -0.00003 0.00007 0.00004 2.88689 R99 2.05996 -0.00002 0.00009 -0.00012 -0.00003 2.05993 R100 2.90943 0.00008 -0.00019 0.00002 -0.00018 2.90926 R101 2.91501 -0.00005 0.00022 -0.00026 -0.00004 2.91497 R102 2.07640 0.00000 0.00004 0.00005 0.00009 2.07650 R103 2.07557 0.00001 0.00000 -0.00005 -0.00005 2.07552 R104 2.06894 0.00001 -0.00008 0.00001 -0.00007 2.06887 R105 2.07596 -0.00001 -0.00013 0.00002 -0.00011 2.07585 R106 2.07647 -0.00001 0.00000 -0.00002 -0.00002 2.07645 R107 2.07538 0.00003 -0.00001 0.00004 0.00003 2.07540 R108 2.07872 -0.00007 0.00012 -0.00012 -0.00001 2.07871 R109 2.91977 -0.00011 0.00017 -0.00014 0.00002 2.91980 R110 2.90638 0.00000 0.00014 -0.00007 0.00007 2.90644 R111 2.07641 -0.00002 -0.00004 0.00000 -0.00004 2.07638 R112 2.07664 0.00000 -0.00001 -0.00003 -0.00004 2.07660 R113 2.07515 -0.00002 -0.00002 -0.00003 -0.00005 2.07511 R114 2.07470 -0.00002 -0.00004 0.00007 0.00003 2.07473 R115 2.07435 0.00002 0.00000 0.00001 0.00001 2.07436 R116 2.07576 0.00005 0.00001 0.00008 0.00009 2.07585 R117 2.07580 0.00000 0.00001 0.00001 0.00002 2.07583 R118 2.06843 -0.00006 -0.00003 0.00005 0.00003 2.06846 R119 2.07642 0.00000 0.00004 -0.00001 0.00003 2.07645 R120 2.07427 0.00001 -0.00003 0.00005 0.00002 2.07429 R121 2.07665 0.00000 0.00001 0.00000 0.00001 2.07667 R122 2.07485 0.00000 -0.00002 0.00001 -0.00001 2.07484 A1 1.95736 0.00021 -0.00079 0.00060 -0.00019 1.95717 A2 1.62229 0.00025 -0.00021 0.00010 -0.00012 1.62217 A3 1.73994 0.00052 -0.00007 0.00016 0.00008 1.74002 A4 1.98648 0.00005 -0.00025 -0.00004 -0.00029 1.98619 A5 1.62360 0.00028 -0.00059 0.00187 0.00128 1.62488 A6 1.71639 -0.00017 0.00066 -0.00043 0.00022 1.71661 A7 1.81377 0.00015 0.00118 -0.00261 -0.00143 1.81234 A8 2.14376 -0.00004 -0.00063 0.00015 -0.00048 2.14328 A9 2.05067 0.00026 0.00066 0.00004 0.00070 2.05136 A10 2.08865 -0.00022 -0.00004 -0.00020 -0.00024 2.08841 A11 2.07431 0.00008 0.00021 0.00005 0.00025 2.07457 A12 2.16573 0.00024 -0.00050 0.00057 0.00007 2.16579 A13 2.04314 -0.00031 0.00030 -0.00062 -0.00032 2.04282 A14 2.07453 -0.00007 0.00020 -0.00017 0.00002 2.07455 A15 2.12090 0.00003 -0.00021 0.00003 -0.00018 2.12072 A16 2.08771 0.00004 0.00001 0.00014 0.00015 2.08785 A17 2.10082 0.00005 -0.00001 0.00021 0.00020 2.10102 A18 2.07995 -0.00005 0.00001 -0.00011 -0.00010 2.07986 A19 2.10195 -0.00001 0.00000 -0.00009 -0.00009 2.10186 A20 2.09043 -0.00002 -0.00021 -0.00009 -0.00030 2.09013 A21 2.12005 0.00005 0.00011 0.00012 0.00024 2.12028 A22 2.07269 -0.00003 0.00011 -0.00003 0.00007 2.07276 A23 2.07498 0.00011 -0.00025 0.00012 -0.00013 2.07485 A24 2.16954 0.00016 -0.00027 0.00009 -0.00018 2.16936 A25 2.03743 -0.00027 0.00058 -0.00027 0.00032 2.03775 A26 1.90231 0.00002 -0.00002 0.00040 0.00039 1.90270 A27 1.95620 -0.00006 0.00015 -0.00040 -0.00025 1.95595 A28 1.94180 0.00000 -0.00003 -0.00024 -0.00027 1.94154 A29 1.84920 0.00000 0.00018 -0.00013 0.00005 1.84925 A30 1.87787 0.00000 -0.00027 0.00005 -0.00022 1.87765 A31 1.93221 0.00005 -0.00002 0.00034 0.00032 1.93253 A32 1.94670 -0.00007 -0.00010 -0.00033 -0.00043 1.94626 A33 1.91208 0.00005 -0.00010 0.00039 0.00029 1.91236 A34 1.93499 0.00001 0.00011 -0.00010 0.00001 1.93500 A35 1.88473 0.00002 -0.00019 0.00013 -0.00006 1.88467 A36 1.88850 0.00001 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-0.00076 0.00044 -0.00032 -0.90830 D301 -3.00368 -0.00002 -0.00076 0.00033 -0.00043 -3.00411 D302 1.20560 0.00000 -0.00064 0.00048 -0.00016 1.20543 D303 1.17243 0.00004 -0.00116 0.00083 -0.00033 1.17210 D304 -0.92327 0.00003 -0.00116 0.00072 -0.00044 -0.92371 D305 -2.99718 0.00005 -0.00104 0.00087 -0.00017 -2.99735 D306 -3.08011 -0.00001 -0.00114 0.00086 -0.00028 -3.08038 D307 1.10739 -0.00002 -0.00114 0.00076 -0.00039 1.10700 D308 -0.96652 0.00000 -0.00102 0.00090 -0.00012 -0.96664 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.245172 0.001800 NO RMS Displacement 0.024866 0.001200 NO Predicted change in Energy=-3.701112D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 06:48:56 2017, MaxMem= 2147483648 cpu: 8.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.21D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.965856 -0.291126 0.871029 2 33 0 -1.940636 0.062140 0.820848 3 32 0 -0.006098 -0.369646 -0.669456 4 6 0 3.403401 -1.586455 0.327760 5 6 0 3.122066 -2.831748 -0.289457 6 6 0 4.189891 -3.612252 -0.757514 7 1 0 3.972222 -4.550606 -1.264383 8 6 0 5.512711 -3.219688 -0.574772 9 1 0 6.327239 -3.836391 -0.951589 10 6 0 5.781941 -2.049448 0.128952 11 1 0 6.813337 -1.762292 0.325269 12 6 0 4.750602 -1.226292 0.602899 13 6 0 1.716042 -3.391237 -0.484590 14 1 0 1.002160 -2.759342 0.055628 15 6 0 1.567068 -4.805177 0.112646 16 1 0 2.191210 -5.535037 -0.419849 17 1 0 0.521357 -5.130332 0.031748 18 1 0 1.856117 -4.814814 1.171282 19 6 0 1.312998 -3.382220 -1.971938 20 1 0 1.378794 -2.371352 -2.394899 21 1 0 0.280120 -3.736258 -2.092788 22 1 0 1.978732 -4.037911 -2.550269 23 6 0 5.164687 -0.023030 1.449842 24 1 0 4.266968 0.496423 1.792178 25 6 0 6.008128 0.994321 0.659621 26 1 0 6.937396 0.531346 0.299494 27 1 0 6.280025 1.840216 1.305611 28 1 0 5.452089 1.380343 -0.200750 29 6 0 5.907221 -0.484360 2.722546 30 1 0 5.297392 -1.193621 3.297013 31 1 0 6.131755 0.382775 3.359095 32 1 0 6.856035 -0.976144 2.470130 33 6 0 2.687884 1.389454 0.029139 34 6 0 3.024757 1.468668 -1.346123 35 6 0 3.434228 2.707296 -1.864450 36 1 0 3.702996 2.772645 -2.917223 37 6 0 3.505784 3.844048 -1.064952 38 1 0 3.818887 4.796033 -1.491135 39 6 0 3.184040 3.754161 0.287790 40 1 0 3.255412 4.641449 0.911980 41 6 0 2.783601 2.537800 0.857810 42 6 0 2.994196 0.291848 -2.319472 43 1 0 2.597218 -0.584110 -1.803802 44 6 0 4.414695 -0.078320 -2.790929 45 1 0 4.873667 0.759343 -3.333965 46 1 0 4.370255 -0.942758 -3.467120 47 1 0 5.053202 -0.337416 -1.940454 48 6 0 2.073815 0.561407 -3.526525 49 1 0 1.056870 0.806042 -3.196841 50 1 0 2.030146 -0.331140 -4.165766 51 1 0 2.447040 1.395743 -4.135719 52 6 0 2.443556 2.495273 2.348350 53 1 0 2.633266 1.474821 2.706441 54 6 0 0.943216 2.774263 2.572487 55 1 0 0.696517 3.787641 2.234709 56 1 0 0.690736 2.686461 3.638217 57 1 0 0.322203 2.064483 2.011829 58 6 0 3.302024 3.432313 3.217043 59 1 0 4.372553 3.285309 3.023078 60 1 0 3.105455 3.227929 4.277657 61 1 0 3.060955 4.488639 3.036269 62 6 0 -3.057952 1.642716 0.264901 63 6 0 -2.540684 2.763562 -0.431946 64 6 0 -3.434550 3.738253 -0.900574 65 1 0 -3.041759 4.582569 -1.464191 66 6 0 -4.800743 3.654744 -0.647596 67 1 0 -5.478610 4.417683 -1.027395 68 6 0 -5.286070 2.604349 0.126329 69 1 0 -6.345461 2.559977 0.372952 70 6 0 -4.436365 1.596453 0.604833 71 6 0 -1.055735 2.998127 -0.698520 72 1 0 -0.474679 2.257086 -0.139030 73 6 0 -0.598326 4.384570 -0.201116 74 1 0 -1.042393 5.187824 -0.804196 75 1 0 0.493896 4.458239 -0.278265 76 1 0 -0.890259 4.542307 0.844209 77 6 0 -0.703127 2.828031 -2.186967 78 1 0 -0.964825 1.824688 -2.543501 79 1 0 0.374351 2.972407 -2.336548 80 1 0 -1.247413 3.563656 -2.795448 81 6 0 -5.061603 0.546032 1.524964 82 1 0 -4.283984 -0.152812 1.848078 83 6 0 -3.053894 -1.394319 -0.020820 84 6 0 -3.482648 -1.335837 -1.368880 85 6 0 -4.303531 -2.365929 -1.857748 86 1 0 -4.646485 -2.316883 -2.889846 87 6 0 -4.676989 -3.439593 -1.057915 88 1 0 -5.317990 -4.224947 -1.455906 89 6 0 -4.216932 -3.509788 0.256532 90 1 0 -4.498766 -4.359971 0.872543 91 6 0 -3.406012 -2.502594 0.794508 92 6 0 -3.083647 -0.248875 -2.362576 93 1 0 -2.449216 0.477341 -1.854286 94 6 0 -4.298792 0.529105 -2.899485 95 1 0 -4.987699 -0.137959 -3.436022 96 1 0 -3.963357 1.307081 -3.598437 97 1 0 -4.842744 1.012356 -2.081456 98 6 0 -2.251880 -0.842662 -3.517993 99 1 0 -1.368147 -1.369636 -3.133283 100 1 0 -1.914672 -0.040545 -4.189024 101 1 0 -2.844667 -1.556052 -4.106080 102 6 0 -2.866536 -2.650486 2.216089 103 1 0 -2.797619 -1.643681 2.653826 104 6 0 -1.434671 -3.229037 2.167685 105 1 0 -1.454116 -4.240175 1.738129 106 1 0 -1.004226 -3.285384 3.177192 107 1 0 -0.778005 -2.608125 1.543923 108 6 0 -3.753097 -3.482906 3.157685 109 1 0 -4.789464 -3.120531 3.154209 110 1 0 -3.362130 -3.416708 4.181266 111 1 0 -3.758847 -4.544560 2.875651 112 6 0 -6.155837 -0.277814 0.821986 113 1 0 -6.570470 -1.020942 1.516607 114 1 0 -5.754352 -0.805306 -0.049031 115 1 0 -6.976938 0.372999 0.490906 116 6 0 -5.608815 1.209542 2.806892 117 1 0 -4.821847 1.773865 3.323706 118 1 0 -5.998204 0.441121 3.489200 119 1 0 -6.427030 1.902493 2.570565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760661 0.0417166 0.0355000 Leave Link 202 at Sun Oct 8 06:48:57 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10964.1902967994 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3363584670 Hartrees. Nuclear repulsion after empirical dispersion term = 10963.8539383323 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 06:48:57 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.43D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8702012538 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1541 1548 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 06:57:08 2017, MaxMem= 2147483648 cpu: 3769.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 06:57:08 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000364 0.000595 -0.001114 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25722197717 Leave Link 401 at Sun Oct 8 06:57:50 2017, MaxMem= 2147483648 cpu: 334.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22365359578 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22365359578 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-03 BMatP= 5.41D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 GapD= 0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.29D-05 MaxDP=4.25D-03 OVMax= 1.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.29D-05 CP: 1.00D+00 E= -8421.22585063704 Delta-E= -0.002197041264 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22585063704 IErMin= 2 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 5.41D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.100D+01 Coeff: -0.131D-03 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=9.43D-04 DE=-2.20D-03 OVMax= 2.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22768446718 Delta-E= -0.001833830138 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22768446718 IErMin= 1 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=9.43D-04 DE=-1.83D-03 OVMax= 4.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -8421.22759523966 Delta-E= 0.000089227524 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22768446718 IErMin= 1 ErrMin= 5.30D-05 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.683D+00 0.317D+00 Coeff-En: 0.779D+00 0.221D+00 Coeff: 0.734D+00 0.266D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=2.52D-03 DE= 8.92D-05 OVMax= 3.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.80D-06 CP: 1.00D+00 8.91D-01 E= -8421.22770956322 Delta-E= -0.000114323564 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22770956322 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.105D+00 0.692D+00 Coeff: 0.203D+00 0.105D+00 0.692D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.87D-04 DE=-1.14D-04 OVMax= 9.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 8.93D-01 1.05D+00 E= -8421.22770884991 Delta-E= 0.000000713306 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22770956322 IErMin= 3 ErrMin= 2.18D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 8.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01 0.207D-01 0.517D+00 0.442D+00 Coeff: 0.203D-01 0.207D-01 0.517D+00 0.442D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.42D-04 DE= 7.13D-07 OVMax= 1.27D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.71D-07 CP: 1.00D+00 9.07D-01 1.05D+00 4.97D-01 E= -8421.22771133933 Delta-E= -0.000002489411 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22771133933 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 8.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.756D-02 0.344D+00 0.343D+00 0.307D+00 Coeff: -0.140D-02 0.756D-02 0.344D+00 0.343D+00 0.307D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=1.65D-04 DE=-2.49D-06 OVMax= 1.04D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 9.09D-01 1.03D+00 5.57D-01 2.69D-01 E= -8421.22771189152 Delta-E= -0.000000552198 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22771189152 IErMin= 6 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.347D-02 0.215D+00 0.223D+00 0.250D+00 0.312D+00 Coeff: -0.372D-02 0.347D-02 0.215D+00 0.223D+00 0.250D+00 0.312D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=7.16D-05 DE=-5.52D-07 OVMax= 4.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.09D-01 1.04D+00 5.31D-01 4.58D-01 CP: 5.27D-01 E= -8421.22771198216 Delta-E= -0.000000090637 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22771198216 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.716D-03 0.906D-01 0.961D-01 0.121D+00 0.226D+00 Coeff-Com: 0.468D+00 Coeff: -0.248D-02 0.716D-03 0.906D-01 0.961D-01 0.121D+00 0.226D+00 Coeff: 0.468D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.61D-08 MaxDP=1.69D-05 DE=-9.06D-08 OVMax= 9.84D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.20D-08 CP: 1.00D+00 9.09D-01 1.04D+00 5.38D-01 4.26D-01 CP: 6.47D-01 7.92D-01 E= -8421.22771198691 Delta-E= -0.000000004751 Rises=F Damp=F DIIS: error= 9.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22771198691 IErMin= 8 ErrMin= 9.99D-07 ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02-0.291D-03 0.234D-01 0.258D-01 0.388D-01 0.104D+00 Coeff-Com: 0.367D+00 0.443D+00 Coeff: -0.110D-02-0.291D-03 0.234D-01 0.258D-01 0.388D-01 0.104D+00 Coeff: 0.367D+00 0.443D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=5.66D-06 DE=-4.75D-09 OVMax= 2.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 9.09D-01 1.04D+00 5.39D-01 4.40D-01 CP: 6.39D-01 8.82D-01 7.85D-01 E= -8421.22771198984 Delta-E= -0.000000002925 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22771198984 IErMin= 9 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-10 BMatP= 6.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03-0.343D-03-0.226D-02-0.179D-02 0.279D-02 0.277D-01 Coeff-Com: 0.169D+00 0.320D+00 0.485D+00 Coeff: -0.240D-03-0.343D-03-0.226D-02-0.179D-02 0.279D-02 0.277D-01 Coeff: 0.169D+00 0.320D+00 0.485D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.55D-06 DE=-2.92D-09 OVMax= 6.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 9.10D-01 1.04D+00 5.39D-01 4.42D-01 CP: 6.48D-01 9.09D-01 8.86D-01 8.56D-01 E= -8421.22771198981 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22771198984 IErMin=10 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.167D-03-0.570D-02-0.581D-02-0.487D-02 0.167D-02 Coeff-Com: 0.521D-01 0.144D+00 0.346D+00 0.472D+00 Coeff: 0.210D-04-0.167D-03-0.570D-02-0.581D-02-0.487D-02 0.167D-02 Coeff: 0.521D-01 0.144D+00 0.346D+00 0.472D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=2.55D-06 DE= 2.55D-11 OVMax= 2.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.71D-09 CP: 1.00D+00 9.10D-01 1.04D+00 5.40D-01 4.43D-01 CP: 6.53D-01 9.14D-01 9.16D-01 9.72D-01 8.11D-01 E= -8421.22771198930 Delta-E= 0.000000000513 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.22771198984 IErMin=11 ErrMin= 4.59D-08 ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-04-0.361D-04-0.351D-02-0.368D-02-0.412D-02-0.479D-02 Coeff-Com: -0.157D-02 0.293D-01 0.133D+00 0.320D+00 0.535D+00 Coeff: 0.696D-04-0.361D-04-0.351D-02-0.368D-02-0.412D-02-0.479D-02 Coeff: -0.157D-02 0.293D-01 0.133D+00 0.320D+00 0.535D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=4.24D-07 DE= 5.13D-10 OVMax= 1.01D-06 SCF Done: E(UB97D) = -8421.22771199 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403777134467D+03 PE=-4.193487280485D+04 EE= 1.414601402006D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 07:14:57 2017, MaxMem= 2147483648 cpu: 7669.6 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 07:15:03 2017, MaxMem= 2147483648 cpu: 35.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 07:15:03 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 07:17:01 2017, MaxMem= 2147483648 cpu: 936.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.29005101D-01 2.68618248D-02-9.53228430D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000242931 0.000135211 0.000039856 2 33 0.000014167 -0.000003210 -0.000166462 3 32 0.000166151 -0.000020229 0.000090055 4 6 -0.000150135 -0.000116533 0.000235305 5 6 0.000141501 0.000124662 -0.000079191 6 6 0.000031621 0.000035535 0.000072639 7 1 0.000062000 0.000031650 -0.000024544 8 6 -0.000050361 -0.000081288 0.000040550 9 1 -0.000000075 -0.000012793 0.000010972 10 6 -0.000040286 0.000015338 -0.000051807 11 1 -0.000046399 -0.000016291 0.000063833 12 6 0.000226156 0.000100989 -0.000010315 13 6 -0.000043232 0.000090206 -0.000034609 14 1 -0.000056595 -0.000003461 -0.000005369 15 6 -0.000001971 -0.000071900 -0.000083471 16 1 -0.000033560 -0.000036552 0.000024703 17 1 -0.000013537 -0.000003779 0.000023871 18 1 0.000041613 0.000010514 0.000031802 19 6 0.000073979 0.000028938 -0.000027485 20 1 -0.000076362 0.000058186 -0.000006310 21 1 -0.000005608 -0.000019644 0.000019159 22 1 -0.000005096 -0.000007038 -0.000026007 23 6 -0.000113833 -0.000036910 0.000009033 24 1 -0.000103368 0.000123761 -0.000065385 25 6 -0.000095293 -0.000084168 -0.000050049 26 1 0.000042781 0.000083777 0.000022209 27 1 0.000111957 0.000041664 -0.000013863 28 1 -0.000111925 -0.000002155 0.000015150 29 6 0.000053767 -0.000004731 -0.000034683 30 1 -0.000018201 0.000021288 -0.000002959 31 1 0.000003115 -0.000005070 -0.000006922 32 1 -0.000032597 0.000029408 0.000000378 33 6 0.000051083 0.000424206 -0.000403794 34 6 0.000121852 -0.000234834 0.000081452 35 6 -0.000068643 -0.000034871 -0.000009982 36 1 0.000034184 0.000026137 -0.000057148 37 6 -0.000052908 -0.000041863 -0.000105447 38 1 -0.000031828 0.000017002 -0.000005009 39 6 -0.000024484 0.000118732 0.000078497 40 1 0.000068945 -0.000039658 0.000092961 41 6 -0.000149621 -0.000368013 0.000206461 42 6 0.000145888 -0.000056208 0.000027666 43 1 -0.000110137 -0.000088587 0.000013939 44 6 -0.000031603 -0.000000246 -0.000037162 45 1 0.000024669 -0.000041869 -0.000006015 46 1 0.000011915 0.000026670 -0.000013579 47 1 0.000069846 0.000034548 -0.000047285 48 6 -0.000097034 -0.000021729 0.000087619 49 1 -0.000043503 0.000023818 -0.000117085 50 1 0.000035788 0.000009563 -0.000025911 51 1 -0.000038421 -0.000005814 0.000042363 52 6 0.000619055 -0.000126832 0.000157687 53 1 -0.000201270 0.000095911 0.000114872 54 6 -0.000458384 0.000028920 -0.000216802 55 1 0.000276448 0.000028078 0.000078765 56 1 -0.000000274 0.000005288 0.000026284 57 1 0.000098904 -0.000007898 -0.000077774 58 6 -0.000135086 -0.000011374 -0.000077381 59 1 0.000097653 -0.000013318 0.000063455 60 1 -0.000062076 -0.000024261 0.000001363 61 1 -0.000094034 0.000071034 -0.000151046 62 6 -0.000139879 0.000183710 0.000030530 63 6 -0.000259165 -0.000219252 -0.000195964 64 6 0.000037240 0.000046196 0.000065737 65 1 0.000090578 0.000040647 0.000014985 66 6 0.000037591 0.000050676 0.000019205 67 1 -0.000004861 -0.000019838 -0.000012476 68 6 0.000013412 -0.000058244 -0.000024591 69 1 0.000002159 0.000009759 0.000016570 70 6 0.000121345 -0.000000539 -0.000143539 71 6 0.000241910 0.000001646 0.000522287 72 1 0.000073508 -0.000100839 0.000143750 73 6 -0.000058037 0.000055792 -0.000082212 74 1 -0.000097378 -0.000080904 0.000002583 75 1 0.000055357 0.000030176 -0.000106357 76 1 0.000032868 -0.000021100 -0.000065976 77 6 -0.000098245 0.000013226 -0.000234264 78 1 -0.000011453 -0.000056296 -0.000113519 79 1 0.000019389 0.000016739 0.000021691 80 1 0.000037862 -0.000016172 0.000010909 81 6 0.000011138 -0.000060470 -0.000024595 82 1 -0.000034658 -0.000025920 0.000080932 83 6 -0.000129246 -0.000033138 0.000042982 84 6 0.000110942 0.000117668 -0.000070378 85 6 -0.000050034 -0.000179592 -0.000012208 86 1 -0.000020692 0.000014255 0.000004880 87 6 0.000045890 0.000121206 0.000067160 88 1 -0.000004824 -0.000013238 -0.000010577 89 6 0.000006359 0.000112393 -0.000044341 90 1 0.000049126 -0.000032454 -0.000000153 91 6 -0.000115105 -0.000076275 -0.000014163 92 6 -0.000277330 0.000092443 0.000096050 93 1 0.000044138 0.000047869 0.000064951 94 6 0.000126362 -0.000037386 -0.000041315 95 1 -0.000038525 -0.000018658 0.000008671 96 1 -0.000016314 -0.000017734 -0.000003900 97 1 0.000022621 -0.000026036 0.000013380 98 6 0.000100673 -0.000012371 0.000020282 99 1 -0.000025775 0.000028118 0.000006904 100 1 0.000018340 -0.000014431 0.000010921 101 1 0.000016693 0.000015746 -0.000021767 102 6 0.000127572 -0.000013412 -0.000064635 103 1 -0.000080661 0.000088850 0.000066297 104 6 0.000100217 -0.000032372 0.000043888 105 1 -0.000005408 -0.000004673 0.000031599 106 1 -0.000028108 0.000024623 0.000002096 107 1 0.000122334 -0.000008859 -0.000023550 108 6 0.000013542 -0.000024872 0.000069738 109 1 -0.000031518 -0.000029325 -0.000014666 110 1 0.000003039 0.000000079 0.000031259 111 1 -0.000051038 0.000000963 0.000005673 112 6 0.000059696 0.000037008 -0.000010025 113 1 0.000013604 -0.000023686 0.000010039 114 1 0.000042571 -0.000038959 0.000055661 115 1 -0.000010604 -0.000022177 0.000015654 116 6 -0.000011797 0.000040979 0.000005135 117 1 0.000013316 -0.000027819 0.000000341 118 1 0.000002232 -0.000014881 -0.000000826 119 1 0.000002665 -0.000026755 0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619055 RMS 0.000097728 Leave Link 716 at Sun Oct 8 07:17:01 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006753 RMS 0.000115991 Search for a local minimum. Step number 84 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11599D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 DE= -2.98D-05 DEPred=-3.70D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.4319D-01 3.9980D-01 Trust test= 8.05D-01 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 1 ITU= -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 0 ITU= 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00053 0.00201 0.00220 0.00221 0.00225 Eigenvalues --- 0.00231 0.00232 0.00236 0.00237 0.00240 Eigenvalues --- 0.00251 0.00254 0.00258 0.00277 0.00279 Eigenvalues --- 0.00292 0.00329 0.00486 0.00717 0.00772 Eigenvalues --- 0.00850 0.00886 0.01024 0.01126 0.01220 Eigenvalues --- 0.01259 0.01300 0.01352 0.01375 0.01404 Eigenvalues --- 0.01466 0.01541 0.01745 0.01887 0.02052 Eigenvalues --- 0.02062 0.02093 0.02097 0.02112 0.02121 Eigenvalues --- 0.02126 0.02133 0.02151 0.02152 0.02164 Eigenvalues --- 0.02171 0.02174 0.02178 0.02183 0.02195 Eigenvalues --- 0.02214 0.02222 0.02350 0.02433 0.02505 Eigenvalues --- 0.02553 0.02654 0.03256 0.03500 0.03599 Eigenvalues --- 0.03745 0.03762 0.03865 0.03950 0.03984 Eigenvalues --- 0.04010 0.04107 0.04224 0.04704 0.04810 Eigenvalues --- 0.04862 0.04893 0.04954 0.04986 0.05012 Eigenvalues --- 0.05063 0.05179 0.05218 0.05304 0.05326 Eigenvalues --- 0.05363 0.05380 0.05402 0.05427 0.05431 Eigenvalues --- 0.05437 0.05445 0.05448 0.05454 0.05458 Eigenvalues --- 0.05462 0.05470 0.05482 0.05492 0.05515 Eigenvalues --- 0.05522 0.05532 0.05538 0.05548 0.05552 Eigenvalues --- 0.05561 0.05567 0.05576 0.05583 0.05589 Eigenvalues --- 0.05595 0.05600 0.05613 0.05624 0.05660 Eigenvalues --- 0.05663 0.05685 0.05740 0.05774 0.05832 Eigenvalues --- 0.06037 0.06196 0.06376 0.06630 0.07699 Eigenvalues --- 0.08115 0.08692 0.09074 0.10678 0.12031 Eigenvalues --- 0.12469 0.13167 0.14002 0.14585 0.14945 Eigenvalues --- 0.15232 0.15326 0.15409 0.15487 0.15733 Eigenvalues --- 0.15766 0.15856 0.15925 0.15946 0.15953 Eigenvalues --- 0.15975 0.15979 0.15985 0.15990 0.15993 Eigenvalues --- 0.15994 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16008 0.16009 0.16009 Eigenvalues --- 0.16015 0.16018 0.16021 0.16024 0.16031 Eigenvalues --- 0.16033 0.16037 0.16048 0.16061 0.16068 Eigenvalues --- 0.16070 0.16085 0.16093 0.16102 0.16114 Eigenvalues --- 0.16132 0.16163 0.16174 0.16205 0.16257 Eigenvalues --- 0.16319 0.16342 0.16404 0.16577 0.16599 Eigenvalues --- 0.16905 0.17076 0.17343 0.17368 0.17838 Eigenvalues --- 0.18005 0.18227 0.18552 0.18715 0.18773 Eigenvalues --- 0.19193 0.19414 0.19660 0.20180 0.20732 Eigenvalues --- 0.21169 0.21927 0.22117 0.22184 0.22218 Eigenvalues --- 0.22567 0.23176 0.23579 0.23684 0.23749 Eigenvalues --- 0.24161 0.24797 0.24809 0.24999 0.25125 Eigenvalues --- 0.25367 0.25855 0.26102 0.27209 0.27601 Eigenvalues --- 0.28009 0.28173 0.28242 0.28275 0.28311 Eigenvalues --- 0.28383 0.28416 0.28428 0.28479 0.28501 Eigenvalues --- 0.28531 0.28642 0.28672 0.28811 0.28853 Eigenvalues --- 0.29026 0.29662 0.29754 0.29923 0.30258 Eigenvalues --- 0.30857 0.31013 0.31400 0.31812 0.32017 Eigenvalues --- 0.33357 0.33610 0.33657 0.33762 0.33771 Eigenvalues --- 0.33786 0.33790 0.33794 0.33802 0.33805 Eigenvalues --- 0.33808 0.33816 0.33822 0.33824 0.33839 Eigenvalues --- 0.33841 0.33850 0.33868 0.33872 0.33883 Eigenvalues --- 0.33889 0.33892 0.33899 0.33905 0.33916 Eigenvalues --- 0.33918 0.33920 0.33927 0.33931 0.33942 Eigenvalues --- 0.33954 0.33963 0.33983 0.34005 0.34026 Eigenvalues --- 0.34032 0.34046 0.34054 0.34083 0.34102 Eigenvalues --- 0.34140 0.34214 0.34228 0.34254 0.34304 Eigenvalues --- 0.34330 0.34399 0.34462 0.34499 0.34579 Eigenvalues --- 0.34611 0.34677 0.34732 0.34755 0.34911 Eigenvalues --- 0.34917 0.34919 0.34920 0.34922 0.34981 Eigenvalues --- 0.35008 0.35039 0.35053 0.35102 0.35220 Eigenvalues --- 0.35331 0.35458 0.35566 0.36122 0.36994 Eigenvalues --- 0.37459 0.38632 0.39224 0.39859 0.40446 Eigenvalues --- 0.42326 0.42959 0.43177 0.43575 0.44628 Eigenvalues --- 0.45012 0.45224 0.45300 0.45444 0.45547 Eigenvalues --- 0.45585 0.45647 0.46106 0.46629 0.46672 Eigenvalues --- 0.46803 0.47116 0.48768 0.52737 0.66898 Eigenvalues --- 0.71530 0.77734 0.89460 1.07198 1.13870 Eigenvalues --- 1.75094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.55450561D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.83D-05 SmlDif= 1.00D-05 RMS Error= 0.3997523512D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18144 -0.12754 0.84835 -0.76935 -0.13290 Iteration 1 RMS(Cart)= 0.03817526 RMS(Int)= 0.00050162 Iteration 2 RMS(Cart)= 0.00091666 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000256 ITry= 1 IFail=0 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 4.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73106 0.00019 -0.00066 0.00174 0.00108 4.73214 R2 3.79809 0.00027 0.00028 0.00009 0.00037 3.79847 R3 3.80509 0.00031 -0.00038 0.00091 0.00053 3.80562 R4 4.68632 0.00017 -0.00046 0.00091 0.00045 4.68677 R5 3.80567 0.00027 0.00011 -0.00007 0.00004 3.80571 R6 3.81192 0.00003 -0.00038 -0.00070 -0.00108 3.81084 R7 2.67972 0.00025 -0.00020 0.00036 0.00017 2.67989 R8 2.68605 0.00004 0.00021 -0.00025 -0.00004 2.68601 R9 2.65136 -0.00002 0.00005 -0.00010 -0.00004 2.65131 R10 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3.06984 -0.00007 0.00136 -0.00290 -0.00153 3.06830 D193 3.12399 0.00000 -0.00002 -0.00006 -0.00008 3.12391 D194 -0.06711 -0.00006 0.00104 -0.00202 -0.00098 -0.06809 D195 -0.01871 -0.00001 0.00040 -0.00040 0.00000 -0.01870 D196 -2.09505 -0.00012 0.00124 -0.00072 0.00052 -2.09454 D197 2.01405 -0.00004 0.00066 -0.00054 0.00012 2.01417 D198 -3.10785 0.00005 -0.00073 0.00166 0.00093 -3.10691 D199 1.09899 -0.00006 0.00011 0.00133 0.00144 1.10044 D200 -1.07509 0.00002 -0.00047 0.00152 0.00105 -1.07404 D201 -1.19444 -0.00003 -0.00316 -0.00747 -0.01063 -1.20506 D202 3.00103 0.00004 -0.00317 -0.00646 -0.00963 2.99141 D203 0.90526 0.00001 -0.00406 -0.00772 -0.01179 0.89348 D204 3.01540 -0.00005 -0.00351 -0.00796 -0.01147 3.00393 D205 0.92768 0.00003 -0.00352 -0.00695 -0.01047 0.91721 D206 -1.16808 0.00000 -0.00442 -0.00822 -0.01263 -1.18072 D207 0.98912 -0.00006 -0.00361 -0.00820 -0.01181 0.97731 D208 -1.09860 0.00001 -0.00363 -0.00718 -0.01081 -1.10940 D209 3.08882 -0.00002 -0.00452 -0.00845 -0.01297 3.07585 D210 -1.02186 0.00006 -0.00309 0.00026 -0.00283 -1.02468 D211 -3.11071 0.00003 -0.00267 -0.00008 -0.00276 -3.11347 D212 1.07617 0.00007 -0.00288 0.00048 -0.00241 1.07377 D213 1.06187 0.00004 -0.00296 -0.00025 -0.00321 1.05866 D214 -1.02699 0.00000 -0.00254 -0.00059 -0.00314 -1.03013 D215 -3.12329 0.00004 -0.00275 -0.00003 -0.00279 -3.12608 D216 3.08053 -0.00006 -0.00228 -0.00044 -0.00272 3.07781 D217 0.99167 -0.00009 -0.00186 -0.00079 -0.00265 0.98902 D218 -1.10463 -0.00005 -0.00207 -0.00023 -0.00230 -1.10693 D219 3.13547 0.00005 -0.00014 0.00108 0.00095 3.13642 D220 1.04050 0.00003 0.00000 0.00105 0.00106 1.04156 D221 -1.06718 0.00004 0.00003 0.00117 0.00120 -1.06598 D222 1.04231 -0.00002 0.00059 0.00091 0.00151 1.04381 D223 -1.05267 -0.00004 0.00073 0.00088 0.00162 -1.05105 D224 3.12284 -0.00003 0.00076 0.00100 0.00176 3.12460 D225 -0.97838 0.00000 0.00055 0.00102 0.00156 -0.97682 D226 -3.07335 -0.00002 0.00069 0.00099 0.00167 -3.07168 D227 1.10215 -0.00001 0.00071 0.00110 0.00181 1.10397 D228 -0.97955 0.00002 -0.00027 0.00061 0.00033 -0.97922 D229 -3.07938 0.00001 -0.00013 0.00056 0.00043 -3.07895 D230 1.11828 0.00000 -0.00011 0.00047 0.00035 1.11864 D231 1.08200 0.00000 -0.00030 0.00050 0.00020 1.08220 D232 -1.01782 -0.00002 -0.00016 0.00045 0.00029 -1.01753 D233 -3.10335 -0.00002 -0.00014 0.00036 0.00022 -3.10313 D234 3.11364 0.00002 -0.00063 0.00059 -0.00005 3.11359 D235 1.01381 0.00000 -0.00049 0.00054 0.00005 1.01386 D236 -1.07171 0.00000 -0.00048 0.00045 -0.00003 -1.07174 D237 -3.09429 0.00002 -0.00048 0.00129 0.00081 -3.09348 D238 0.08249 0.00003 -0.00079 0.00118 0.00040 0.08289 D239 0.04473 -0.00002 0.00004 -0.00074 -0.00070 0.04403 D240 -3.06167 0.00000 -0.00027 -0.00085 -0.00112 -3.06279 D241 3.10344 -0.00001 0.00061 -0.00205 -0.00143 3.10201 D242 -0.08978 0.00001 -0.00117 -0.00136 -0.00253 -0.09231 D243 -0.03570 0.00002 0.00012 -0.00011 0.00001 -0.03570 D244 3.05426 0.00005 -0.00166 0.00057 -0.00109 3.05317 D245 3.12681 0.00002 -0.00039 0.00069 0.00031 3.12712 D246 -0.02037 0.00001 -0.00020 0.00107 0.00087 -0.01949 D247 -0.04712 0.00000 -0.00009 0.00078 0.00069 -0.04644 D248 3.08889 -0.00002 0.00010 0.00116 0.00125 3.09014 D249 -0.03060 0.00000 -0.00055 0.00044 -0.00012 -0.03072 D250 -2.08689 0.00002 -0.00080 0.00047 -0.00033 -2.08722 D251 2.01746 0.00006 -0.00099 0.00068 -0.00030 2.01716 D252 -3.13761 0.00002 -0.00086 0.00033 -0.00053 -3.13814 D253 1.08929 0.00003 -0.00110 0.00037 -0.00074 1.08855 D254 -1.08955 0.00008 -0.00129 0.00058 -0.00071 -1.09026 D255 3.13655 0.00000 0.00030 -0.00065 -0.00035 3.13620 D256 -0.01317 0.00000 0.00019 -0.00052 -0.00034 -0.01351 D257 -0.01068 -0.00001 0.00048 -0.00027 0.00022 -0.01046 D258 3.12279 -0.00001 0.00037 -0.00014 0.00023 3.12302 D259 -3.12419 -0.00003 0.00115 -0.00067 0.00048 -3.12371 D260 0.02274 0.00000 -0.00001 -0.00038 -0.00039 0.02235 D261 0.00928 -0.00003 0.00104 -0.00054 0.00050 0.00978 D262 -3.12697 0.00000 -0.00012 -0.00025 -0.00037 -3.12735 D263 0.00161 -0.00001 -0.00014 0.00069 0.00055 0.00216 D264 -3.08939 -0.00004 0.00159 0.00003 0.00162 -3.08777 D265 -3.13462 0.00002 -0.00130 0.00097 -0.00033 -3.13495 D266 0.05756 -0.00001 0.00043 0.00032 0.00075 0.05831 D267 0.62276 -0.00002 -0.00279 0.00143 -0.00136 0.62140 D268 -1.40815 0.00003 -0.00279 0.00163 -0.00116 -1.40931 D269 2.69380 0.00002 -0.00283 0.00198 -0.00085 2.69295 D270 -2.57074 0.00001 -0.00457 0.00211 -0.00246 -2.57319 D271 1.68154 0.00006 -0.00456 0.00231 -0.00226 1.67929 D272 -0.49970 0.00005 -0.00461 0.00266 -0.00195 -0.50164 D273 -1.06951 -0.00004 -0.00250 -0.00090 -0.00340 -1.07291 D274 3.12847 -0.00002 -0.00260 -0.00060 -0.00321 3.12526 D275 1.04075 -0.00002 -0.00260 -0.00058 -0.00318 1.03757 D276 3.13403 0.00001 -0.00281 -0.00073 -0.00354 3.13049 D277 1.04883 0.00003 -0.00291 -0.00044 -0.00335 1.04548 D278 -1.03888 0.00003 -0.00291 -0.00042 -0.00332 -1.04221 D279 1.10678 -0.00001 -0.00239 -0.00076 -0.00315 1.10363 D280 -0.97843 0.00000 -0.00249 -0.00047 -0.00295 -0.98138 D281 -3.06614 0.00000 -0.00248 -0.00045 -0.00293 -3.06907 D282 -0.98129 0.00003 -0.00049 0.00002 -0.00047 -0.98176 D283 -3.07554 0.00003 -0.00058 -0.00011 -0.00070 -3.07624 D284 1.11644 0.00004 -0.00064 0.00017 -0.00047 1.11596 D285 1.08679 0.00000 -0.00044 0.00007 -0.00037 1.08642 D286 -1.00746 0.00000 -0.00054 -0.00006 -0.00060 -1.00806 D287 -3.09867 0.00001 -0.00060 0.00022 -0.00038 -3.09904 D288 3.10982 -0.00002 -0.00045 0.00005 -0.00040 3.10942 D289 1.01557 -0.00003 -0.00055 -0.00008 -0.00062 1.01495 D290 -1.07563 -0.00001 -0.00060 0.00020 -0.00040 -1.07604 D291 -1.10907 -0.00003 0.00060 -0.00205 -0.00145 -1.11052 D292 3.08050 -0.00005 0.00070 -0.00193 -0.00123 3.07927 D293 0.97604 -0.00005 0.00081 -0.00192 -0.00111 0.97493 D294 3.13877 0.00000 0.00076 -0.00236 -0.00160 3.13717 D295 1.04515 -0.00002 0.00086 -0.00224 -0.00138 1.04378 D296 -1.05930 -0.00003 0.00097 -0.00223 -0.00125 -1.06056 D297 1.11409 0.00006 0.00030 -0.00200 -0.00170 1.11239 D298 -0.97953 0.00004 0.00040 -0.00188 -0.00148 -0.98100 D299 -3.08398 0.00003 0.00051 -0.00187 -0.00136 -3.08534 D300 -0.90830 -0.00004 -0.00128 0.00212 0.00084 -0.90746 D301 -3.00411 -0.00004 -0.00124 0.00197 0.00073 -3.00338 D302 1.20543 -0.00003 -0.00124 0.00231 0.00107 1.20650 D303 1.17210 0.00005 -0.00166 0.00290 0.00124 1.17334 D304 -0.92371 0.00005 -0.00162 0.00275 0.00113 -0.92257 D305 -2.99735 0.00006 -0.00163 0.00309 0.00147 -2.99588 D306 -3.08038 0.00001 -0.00145 0.00232 0.00088 -3.07951 D307 1.10700 0.00001 -0.00140 0.00217 0.00077 1.10777 D308 -0.96664 0.00002 -0.00141 0.00251 0.00111 -0.96554 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.336395 0.001800 NO RMS Displacement 0.038340 0.001200 NO Predicted change in Energy=-3.861789D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 07:17:02 2017, MaxMem= 2147483648 cpu: 10.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 8.08D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.966182 -0.291351 0.870198 2 33 0 -1.934595 0.063915 0.812138 3 32 0 0.000572 -0.360980 -0.679725 4 6 0 3.409507 -1.578333 0.321713 5 6 0 3.133005 -2.820859 -0.303413 6 6 0 4.203941 -3.595736 -0.773632 7 1 0 3.989885 -4.530658 -1.288277 8 6 0 5.525359 -3.202482 -0.582187 9 1 0 6.342673 -3.815129 -0.959610 10 6 0 5.789535 -2.036981 0.131135 11 1 0 6.819653 -1.749863 0.333959 12 6 0 4.754909 -1.217910 0.605076 13 6 0 1.728896 -3.383145 -0.505627 14 1 0 1.011702 -2.756963 0.036759 15 6 0 1.582847 -4.801273 0.082609 16 1 0 2.209882 -5.525820 -0.453773 17 1 0 0.538242 -5.129119 -0.001763 18 1 0 1.870849 -4.816817 1.141434 19 6 0 1.329196 -3.365917 -1.993860 20 1 0 1.390444 -2.351576 -2.409391 21 1 0 0.298566 -3.724731 -2.119890 22 1 0 1.999867 -4.013801 -2.575294 23 6 0 5.162672 -0.018956 1.460839 24 1 0 4.262411 0.497776 1.800771 25 6 0 6.009196 1.003914 0.680407 26 1 0 6.941560 0.544366 0.323598 27 1 0 6.276085 1.847164 1.331854 28 1 0 5.457421 1.392828 -0.181413 29 6 0 5.899305 -0.486117 2.734570 30 1 0 5.286776 -1.197922 3.303011 31 1 0 6.121204 0.378067 3.376065 32 1 0 6.849130 -0.976941 2.484102 33 6 0 2.685743 1.399812 0.046920 34 6 0 3.037864 1.487914 -1.323513 35 6 0 3.453598 2.730016 -1.829111 36 1 0 3.733696 2.802424 -2.878470 37 6 0 3.517324 3.860861 -1.021335 38 1 0 3.838212 4.814993 -1.436790 39 6 0 3.176100 3.763532 0.326541 40 1 0 3.239710 4.647774 0.955552 41 6 0 2.765107 2.544824 0.883409 42 6 0 3.015194 0.318936 -2.306793 43 1 0 2.614579 -0.561559 -1.801361 44 6 0 4.438895 -0.047119 -2.771962 45 1 0 4.900726 0.794095 -3.306949 46 1 0 4.399068 -0.907197 -3.453938 47 1 0 5.072369 -0.311247 -1.919446 48 6 0 2.103635 0.598437 -3.518433 49 1 0 1.083629 0.838634 -3.195274 50 1 0 2.066499 -0.288712 -4.165603 51 1 0 2.480417 1.438517 -4.117449 52 6 0 2.388821 2.491270 2.365224 53 1 0 2.633087 1.486777 2.736163 54 6 0 0.867317 2.676620 2.545789 55 1 0 0.569726 3.673272 2.200473 56 1 0 0.590799 2.572287 3.604003 57 1 0 0.306420 1.930216 1.969838 58 6 0 3.156153 3.486051 3.253945 59 1 0 4.239772 3.410937 3.094795 60 1 0 2.939937 3.272107 4.308680 61 1 0 2.850022 4.523277 3.060976 62 6 0 -3.063324 1.635291 0.253096 63 6 0 -2.555081 2.757023 -0.449279 64 6 0 -3.456568 3.724808 -0.917737 65 1 0 -3.071080 4.569576 -1.485647 66 6 0 -4.821422 3.633596 -0.659899 67 1 0 -5.505425 4.390944 -1.039894 68 6 0 -5.297644 2.582937 0.119147 69 1 0 -6.355838 2.533057 0.369832 70 6 0 -4.440054 1.582059 0.598285 71 6 0 -1.072464 2.998863 -0.723570 72 1 0 -0.484963 2.265627 -0.160806 73 6 0 -0.620422 4.392607 -0.241000 74 1 0 -1.063228 5.186835 -0.856906 75 1 0 0.472070 4.467862 -0.314209 76 1 0 -0.918658 4.564770 0.800379 77 6 0 -0.725638 2.819830 -2.212295 78 1 0 -0.979998 1.811502 -2.559837 79 1 0 0.349709 2.972292 -2.369133 80 1 0 -1.279238 3.546082 -2.823534 81 6 0 -5.054611 0.531903 1.525680 82 1 0 -4.270748 -0.160164 1.848784 83 6 0 -3.040550 -1.403398 -0.018868 84 6 0 -3.474479 -1.353277 -1.365464 85 6 0 -4.290861 -2.390387 -1.846981 86 1 0 -4.637507 -2.347814 -2.878132 87 6 0 -4.655776 -3.462362 -1.040986 88 1 0 -5.293683 -4.253110 -1.433201 89 6 0 -4.191071 -3.523840 0.272318 90 1 0 -4.465745 -4.372856 0.893136 91 6 0 -3.383667 -2.509809 0.802665 92 6 0 -3.086008 -0.267794 -2.365028 93 1 0 -2.454562 0.464663 -1.862033 94 6 0 -4.308245 0.499666 -2.900897 95 1 0 -4.992773 -0.173689 -3.435279 96 1 0 -3.980174 1.279099 -3.601680 97 1 0 -4.854661 0.980032 -2.082845 98 6 0 -2.254184 -0.860297 -3.520948 99 1 0 -1.365271 -1.379384 -3.137572 100 1 0 -1.925408 -0.058487 -4.196510 101 1 0 -2.843999 -1.580338 -4.103952 102 6 0 -2.836956 -2.648915 2.222435 103 1 0 -2.769508 -1.639890 2.655141 104 6 0 -1.403252 -3.222281 2.170419 105 1 0 -1.420659 -4.236138 1.747264 106 1 0 -0.968274 -3.270664 3.178362 107 1 0 -0.751721 -2.602800 1.539888 108 6 0 -3.715973 -3.480592 3.171874 109 1 0 -4.754102 -3.123322 3.171195 110 1 0 -3.321253 -3.407692 4.193582 111 1 0 -3.717593 -4.543659 2.894975 112 6 0 -6.145721 -0.303036 0.830642 113 1 0 -6.553390 -1.045011 1.530617 114 1 0 -5.743426 -0.832795 -0.038608 115 1 0 -6.971963 0.340624 0.498314 116 6 0 -5.601479 1.197144 2.806779 117 1 0 -4.816503 1.769374 3.317911 118 1 0 -5.982533 0.428947 3.494027 119 1 0 -6.425613 1.883194 2.570908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760619 0.0417584 0.0355561 Leave Link 202 at Sun Oct 8 07:17:03 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10967.5912566502 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3364348479 Hartrees. Nuclear repulsion after empirical dispersion term = 10967.2548218024 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 07:17:03 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.99D-07 NDBF= 7492 NBFD= 7492 NRank= 7420 NBFDU= 7420 S*AI*S= 14.8705263779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1540 1542 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 07:27:20 2017, MaxMem= 2147483648 cpu: 4518.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 07:27:21 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000562 0.001020 -0.002289 Ang= -0.29 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25736200275 Leave Link 401 at Sun Oct 8 07:28:06 2017, MaxMem= 2147483648 cpu: 349.9 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22149872234 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22149872234 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.54D-05 MaxDP=4.49D-03 OVMax= 1.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.54D-05 CP: 1.00D+00 E= -8421.22588658061 Delta-E= -0.004387858262 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22588658061 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02 0.999D+00 Coeff: 0.136D-02 0.999D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.88D-06 MaxDP=2.47D-03 DE=-4.39D-03 OVMax= 3.84D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.86D-06 CP: 1.00D+00 9.89D-01 E= -8421.22583576186 Delta-E= 0.000050818744 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22588658061 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 5.40D-05 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.240D-02 0.680D+00 0.322D+00 Coeff-En: 0.000D+00 0.766D+00 0.234D+00 Coeff: -0.117D-02 0.724D+00 0.277D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=2.22D-03 DE= 5.08D-05 OVMax= 3.15D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 9.97D-01 4.75D-01 E= -8421.22590043052 Delta-E= -0.000064668660 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22590043052 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 5.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.359D+00 0.169D+00 0.474D+00 Coeff: -0.171D-02 0.359D+00 0.169D+00 0.474D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.23D-04 DE=-6.47D-05 OVMax= 1.14D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -8421.22766778135 Delta-E= -0.001767350826 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22766778135 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.23D-04 DE=-1.77D-03 OVMax= 3.29D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -8421.22766867547 Delta-E= -0.000000894124 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22766867547 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D+00 0.589D+00 Coeff: 0.411D+00 0.589D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.38D-03 DE=-8.94D-07 OVMax= 8.34D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.31D-06 CP: 1.00D+00 9.97D-01 E= -8421.22764807088 Delta-E= 0.000020604595 Rises=F Damp=F DIIS: error= 9.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22766867547 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-05 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-01 0.623D+00 0.339D+00 Coeff: 0.379D-01 0.623D+00 0.339D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.17D-03 DE= 2.06D-05 OVMax= 6.88D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.02D+00 2.60D-01 E= -8421.22767591661 Delta-E= -0.000027845734 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22767591661 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-03 0.432D+00 0.261D+00 0.308D+00 Coeff: -0.681D-03 0.432D+00 0.261D+00 0.308D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.41D-04 DE=-2.78D-05 OVMax= 1.40D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 1.02D+00 3.70D-01 4.85D-01 E= -8421.22767758892 Delta-E= -0.000001672313 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22767758892 IErMin= 5 ErrMin= 5.49D-06 ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.250D+00 0.156D+00 0.225D+00 0.373D+00 Coeff: -0.431D-02 0.250D+00 0.156D+00 0.225D+00 0.373D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=6.36D-05 DE=-1.67D-06 OVMax= 2.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.02D+00 3.57D-01 4.92D-01 6.90D-01 E= -8421.22767769133 Delta-E= -0.000000102409 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22767769133 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.939D-01 0.603D-01 0.992D-01 0.259D+00 0.491D+00 Coeff: -0.299D-02 0.939D-01 0.603D-01 0.992D-01 0.259D+00 0.491D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.09D-05 DE=-1.02D-07 OVMax= 4.89D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 1.00D+00 1.02D+00 3.58D-01 4.87D-01 7.39D-01 CP: 7.67D-01 E= -8421.22767770131 Delta-E= -0.000000009972 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22767770131 IErMin= 7 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-03 0.144D-01 0.104D-01 0.249D-01 0.108D+00 0.334D+00 Coeff-Com: 0.509D+00 Coeff: -0.962D-03 0.144D-01 0.104D-01 0.249D-01 0.108D+00 0.334D+00 Coeff: 0.509D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=1.48D-05 DE=-9.97D-09 OVMax= 1.89D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.42D-08 CP: 1.00D+00 1.02D+00 3.59D-01 4.92D-01 7.40D-01 CP: 8.51D-01 8.54D-01 E= -8421.22767770295 Delta-E= -0.000000001641 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22767770295 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 6.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03-0.226D-02-0.760D-03 0.399D-02 0.380D-01 0.154D+00 Coeff-Com: 0.344D+00 0.464D+00 Coeff: -0.299D-03-0.226D-02-0.760D-03 0.399D-02 0.380D-01 0.154D+00 Coeff: 0.344D+00 0.464D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=6.04D-06 DE=-1.64D-09 OVMax= 5.69D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.02D+00 3.59D-01 4.94D-01 7.52D-01 CP: 8.58D-01 9.30D-01 8.19D-01 E= -8421.22767770338 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22767770338 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-05-0.491D-02-0.292D-02-0.268D-02 0.378D-02 0.395D-01 Coeff-Com: 0.139D+00 0.340D+00 0.489D+00 Coeff: -0.935D-05-0.491D-02-0.292D-02-0.268D-02 0.378D-02 0.395D-01 Coeff: 0.139D+00 0.340D+00 0.489D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.05D-09 MaxDP=1.87D-06 DE=-4.37D-10 OVMax= 3.03D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 1.02D+00 3.59D-01 4.95D-01 7.56D-01 CP: 8.62D-01 9.49D-01 8.90D-01 8.60D-01 E= -8421.22767770367 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22767770367 IErMin=10 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04-0.331D-02-0.211D-02-0.299D-02-0.590D-02-0.574D-02 Coeff-Com: 0.228D-01 0.147D+00 0.374D+00 0.477D+00 Coeff: 0.664D-04-0.331D-02-0.211D-02-0.299D-02-0.590D-02-0.574D-02 Coeff: 0.228D-01 0.147D+00 0.374D+00 0.477D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=1.08D-06 DE=-2.84D-10 OVMax= 1.91D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 1.02D+00 3.59D-01 4.95D-01 7.57D-01 CP: 8.72D-01 9.51D-01 9.31D-01 9.51D-01 8.25D-01 E= -8421.22767770299 Delta-E= 0.000000000677 Rises=F Damp=F DIIS: error= 3.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22767770367 IErMin=11 ErrMin= 3.10D-08 ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.939D-03-0.669D-03-0.133D-02-0.531D-02-0.151D-01 Coeff-Com: -0.215D-01 0.111D-01 0.128D+00 0.338D+00 0.568D+00 Coeff: 0.486D-04-0.939D-03-0.669D-03-0.133D-02-0.531D-02-0.151D-01 Coeff: -0.215D-01 0.111D-01 0.128D+00 0.338D+00 0.568D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=6.36D-07 DE= 6.77D-10 OVMax= 8.47D-07 SCF Done: E(UB97D) = -8421.22767770 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403772660032D+03 PE=-4.194167739063D+04 EE= 1.414942223109D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 07:44:51 2017, MaxMem= 2147483648 cpu: 7871.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 07:44:53 2017, MaxMem= 2147483648 cpu: 17.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 07:44:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 07:46:54 2017, MaxMem= 2147483648 cpu: 945.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.15340840D-01 2.90378874D-02-8.79088333D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000511155 0.000324588 0.000062499 2 33 -0.000091804 0.000022723 -0.000287222 3 32 0.000048100 0.000093215 0.000043385 4 6 -0.000109648 -0.000058122 0.000430090 5 6 0.000248077 0.000094766 -0.000240445 6 6 0.000000725 0.000040822 0.000173685 7 1 0.000047281 0.000051007 -0.000009656 8 6 -0.000035194 -0.000084699 0.000037509 9 1 0.000016436 -0.000005959 -0.000000453 10 6 -0.000072697 -0.000051253 -0.000067746 11 1 -0.000051127 -0.000041932 0.000090287 12 6 0.000286938 0.000172027 0.000013021 13 6 0.000030100 0.000044217 -0.000078518 14 1 -0.000053989 -0.000041324 0.000025360 15 6 -0.000066994 -0.000090481 -0.000152749 16 1 -0.000017802 -0.000014263 0.000042866 17 1 -0.000002005 -0.000031894 0.000029111 18 1 0.000060695 0.000013396 0.000052144 19 6 0.000035063 -0.000004332 -0.000040128 20 1 -0.000100629 0.000073578 0.000016536 21 1 -0.000013430 -0.000013923 0.000030381 22 1 -0.000001618 -0.000006397 -0.000016896 23 6 -0.000253557 -0.000197531 -0.000138505 24 1 0.000020074 0.000072712 -0.000014202 25 6 -0.000118434 -0.000009000 -0.000039763 26 1 0.000107240 0.000120268 0.000010967 27 1 0.000170348 0.000040664 0.000010888 28 1 -0.000166112 -0.000042158 0.000063190 29 6 0.000039157 0.000028715 0.000029750 30 1 -0.000027653 0.000024500 0.000007798 31 1 0.000001153 0.000008609 0.000002565 32 1 -0.000034500 0.000023741 0.000002071 33 6 0.000163543 0.000455247 -0.000494061 34 6 0.000110211 -0.000289098 -0.000068698 35 6 -0.000042679 -0.000086970 -0.000060991 36 1 -0.000003767 0.000046447 -0.000062699 37 6 -0.000076118 -0.000060636 -0.000061676 38 1 -0.000022808 0.000016219 -0.000021544 39 6 0.000032966 0.000142522 0.000020643 40 1 0.000119602 -0.000037623 0.000119278 41 6 -0.000119022 -0.000338730 0.000173692 42 6 0.000082032 0.000026201 0.000085032 43 1 -0.000069759 -0.000220811 -0.000080176 44 6 0.000006791 0.000023943 -0.000028260 45 1 0.000055898 -0.000076661 -0.000002301 46 1 0.000004920 0.000024910 -0.000019844 47 1 0.000066438 0.000036848 -0.000053564 48 6 -0.000091682 0.000030239 0.000067033 49 1 -0.000009989 0.000009934 -0.000072303 50 1 0.000048640 -0.000009278 -0.000049927 51 1 -0.000078178 0.000001952 0.000076414 52 6 0.000891605 0.000112312 0.000233678 53 1 -0.000316423 0.000184415 0.000098588 54 6 -0.000751081 0.000014688 -0.000124850 55 1 0.000439635 -0.000059084 -0.000019742 56 1 0.000038481 -0.000011087 0.000006954 57 1 0.000301642 -0.000211590 -0.000077265 58 6 -0.000151025 -0.000006851 -0.000071380 59 1 -0.000002590 0.000011510 0.000051177 60 1 -0.000137555 -0.000030404 0.000020685 61 1 -0.000055259 0.000048002 -0.000264227 62 6 -0.000299768 0.000042693 0.000058215 63 6 -0.000256630 -0.000236041 -0.000268311 64 6 0.000026997 0.000079495 0.000067866 65 1 0.000075202 0.000034462 0.000027329 66 6 0.000040239 0.000014207 0.000004344 67 1 -0.000019238 -0.000036970 -0.000014599 68 6 0.000020878 -0.000021769 -0.000008765 69 1 0.000005647 0.000022585 0.000017560 70 6 0.000126525 0.000002668 -0.000063729 71 6 0.000295062 0.000004386 0.000620501 72 1 0.000084130 -0.000237442 0.000291004 73 6 -0.000052236 0.000121189 -0.000121859 74 1 -0.000111735 -0.000121089 0.000021296 75 1 0.000038636 0.000031740 -0.000033219 76 1 -0.000051796 0.000024239 -0.000002721 77 6 -0.000109005 0.000073994 -0.000291906 78 1 -0.000009470 -0.000062983 -0.000123577 79 1 0.000002268 -0.000013441 0.000099242 80 1 0.000057483 0.000001446 -0.000030187 81 6 0.000006050 0.000088800 -0.000082159 82 1 0.000045411 -0.000041088 0.000127279 83 6 0.000006073 -0.000105535 0.000077484 84 6 0.000154090 0.000141429 -0.000193526 85 6 -0.000051937 -0.000219129 -0.000040005 86 1 -0.000020489 0.000028341 0.000002303 87 6 0.000033357 0.000143513 0.000119862 88 1 -0.000000529 -0.000011514 -0.000013982 89 6 -0.000041588 0.000126746 -0.000097150 90 1 0.000051858 -0.000037469 0.000025117 91 6 -0.000208965 -0.000022444 0.000017209 92 6 -0.000319619 0.000128874 0.000128677 93 1 0.000100749 0.000058491 0.000092371 94 6 0.000135894 -0.000050178 -0.000085039 95 1 -0.000049276 -0.000035051 0.000027642 96 1 -0.000023145 -0.000021793 -0.000011444 97 1 0.000030763 -0.000025174 0.000036977 98 6 0.000123767 0.000044675 -0.000013057 99 1 -0.000051359 0.000011650 0.000056220 100 1 0.000013071 -0.000024595 0.000000144 101 1 0.000017361 0.000008095 -0.000023953 102 6 0.000239079 0.000032299 -0.000081726 103 1 -0.000044221 0.000081775 0.000082809 104 6 0.000060254 -0.000042024 0.000043680 105 1 0.000010720 0.000003681 0.000016937 106 1 -0.000077740 0.000024589 0.000000790 107 1 0.000169865 -0.000058646 -0.000017296 108 6 -0.000030305 -0.000012699 0.000093604 109 1 -0.000027093 -0.000048645 -0.000054248 110 1 -0.000016823 -0.000007284 0.000014156 111 1 -0.000016156 -0.000014430 0.000007657 112 6 0.000044537 0.000000221 0.000009149 113 1 0.000026387 -0.000036953 0.000008097 114 1 0.000043898 -0.000054957 0.000044427 115 1 -0.000008519 -0.000017439 0.000028642 116 6 -0.000029548 0.000014069 0.000008943 117 1 0.000016160 -0.000031287 -0.000001037 118 1 -0.000004291 -0.000018084 -0.000002051 119 1 0.000011563 -0.000027051 -0.000009474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891605 RMS 0.000131275 Leave Link 716 at Sun Oct 8 07:46:54 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926109 RMS 0.000145055 Search for a local minimum. Step number 85 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14506D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 DE= 3.43D-05 DEPred=-3.86D-05 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.74D-01 DXMaxT set to 2.00D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 -1 ITU= 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 1 ITU= 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00192 0.00209 0.00217 0.00222 0.00230 Eigenvalues --- 0.00232 0.00232 0.00236 0.00237 0.00243 Eigenvalues --- 0.00252 0.00254 0.00271 0.00277 0.00285 Eigenvalues --- 0.00320 0.00341 0.00487 0.00722 0.00773 Eigenvalues --- 0.00844 0.00886 0.01029 0.01121 0.01221 Eigenvalues --- 0.01256 0.01294 0.01352 0.01378 0.01404 Eigenvalues --- 0.01457 0.01548 0.01698 0.01915 0.02047 Eigenvalues --- 0.02056 0.02090 0.02099 0.02113 0.02123 Eigenvalues --- 0.02126 0.02129 0.02150 0.02152 0.02162 Eigenvalues --- 0.02168 0.02174 0.02176 0.02184 0.02195 Eigenvalues --- 0.02216 0.02224 0.02321 0.02428 0.02510 Eigenvalues --- 0.02559 0.02679 0.03221 0.03519 0.03625 Eigenvalues --- 0.03741 0.03761 0.03894 0.03944 0.03979 Eigenvalues --- 0.04012 0.04105 0.04217 0.04702 0.04819 Eigenvalues --- 0.04868 0.04890 0.04961 0.04986 0.05017 Eigenvalues --- 0.05069 0.05179 0.05221 0.05301 0.05325 Eigenvalues --- 0.05353 0.05375 0.05398 0.05419 0.05428 Eigenvalues --- 0.05437 0.05442 0.05447 0.05450 0.05456 Eigenvalues --- 0.05460 0.05468 0.05484 0.05492 0.05512 Eigenvalues --- 0.05525 0.05533 0.05538 0.05549 0.05551 Eigenvalues --- 0.05563 0.05566 0.05575 0.05586 0.05588 Eigenvalues --- 0.05590 0.05599 0.05611 0.05635 0.05656 Eigenvalues --- 0.05672 0.05702 0.05773 0.05779 0.05831 Eigenvalues --- 0.06017 0.06197 0.06323 0.06454 0.07700 Eigenvalues --- 0.08082 0.08810 0.09032 0.10656 0.11847 Eigenvalues --- 0.12363 0.13184 0.14008 0.14651 0.14968 Eigenvalues --- 0.15223 0.15282 0.15384 0.15495 0.15715 Eigenvalues --- 0.15749 0.15847 0.15923 0.15943 0.15956 Eigenvalues --- 0.15973 0.15979 0.15985 0.15989 0.15993 Eigenvalues --- 0.15994 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16005 0.16005 0.16008 0.16009 0.16011 Eigenvalues --- 0.16015 0.16017 0.16021 0.16024 0.16031 Eigenvalues --- 0.16033 0.16038 0.16050 0.16061 0.16068 Eigenvalues --- 0.16070 0.16083 0.16093 0.16101 0.16117 Eigenvalues --- 0.16143 0.16167 0.16176 0.16244 0.16264 Eigenvalues --- 0.16314 0.16363 0.16393 0.16583 0.16641 Eigenvalues --- 0.16952 0.16971 0.17290 0.17344 0.17839 Eigenvalues --- 0.17934 0.18265 0.18518 0.18661 0.18744 Eigenvalues --- 0.19072 0.19213 0.19632 0.20171 0.20392 Eigenvalues --- 0.21329 0.21923 0.22122 0.22188 0.22222 Eigenvalues --- 0.22580 0.23159 0.23569 0.23680 0.23699 Eigenvalues --- 0.24176 0.24769 0.24811 0.24980 0.25093 Eigenvalues --- 0.25309 0.25640 0.26084 0.27213 0.27575 Eigenvalues --- 0.28001 0.28169 0.28243 0.28274 0.28310 Eigenvalues --- 0.28382 0.28410 0.28431 0.28482 0.28506 Eigenvalues --- 0.28522 0.28617 0.28669 0.28843 0.28860 Eigenvalues --- 0.28902 0.29641 0.29691 0.29907 0.30233 Eigenvalues --- 0.30873 0.31006 0.31262 0.31762 0.31997 Eigenvalues --- 0.33351 0.33611 0.33657 0.33761 0.33771 Eigenvalues --- 0.33785 0.33790 0.33794 0.33802 0.33804 Eigenvalues --- 0.33806 0.33814 0.33822 0.33826 0.33837 Eigenvalues --- 0.33840 0.33851 0.33871 0.33879 0.33883 Eigenvalues --- 0.33891 0.33891 0.33900 0.33904 0.33916 Eigenvalues --- 0.33918 0.33926 0.33927 0.33931 0.33949 Eigenvalues --- 0.33954 0.33965 0.33981 0.34001 0.34026 Eigenvalues --- 0.34032 0.34043 0.34052 0.34080 0.34101 Eigenvalues --- 0.34135 0.34206 0.34227 0.34255 0.34311 Eigenvalues --- 0.34322 0.34381 0.34464 0.34496 0.34539 Eigenvalues --- 0.34671 0.34677 0.34724 0.34741 0.34909 Eigenvalues --- 0.34917 0.34919 0.34920 0.34921 0.34981 Eigenvalues --- 0.35008 0.35034 0.35044 0.35100 0.35205 Eigenvalues --- 0.35291 0.35453 0.35544 0.36175 0.36998 Eigenvalues --- 0.37472 0.38485 0.39246 0.39857 0.40408 Eigenvalues --- 0.42328 0.42961 0.43162 0.43543 0.44623 Eigenvalues --- 0.45049 0.45221 0.45299 0.45443 0.45547 Eigenvalues --- 0.45587 0.45653 0.46161 0.46630 0.46668 Eigenvalues --- 0.46789 0.47118 0.48761 0.52780 0.66589 Eigenvalues --- 0.71202 0.77878 0.89234 1.04801 1.13671 Eigenvalues --- 1.77321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-2.37237923D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.40D-05 SmlDif= 1.00D-05 RMS Error= 0.3506216987D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47347 0.28529 -0.04541 0.35733 -0.07068 Iteration 1 RMS(Cart)= 0.02341947 RMS(Int)= 0.00035988 Iteration 2 RMS(Cart)= 0.00059562 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000138 ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73214 -0.00010 -0.00091 0.00138 0.00048 4.73262 R2 3.79847 -0.00001 -0.00053 -0.00094 -0.00148 3.79699 R3 3.80562 0.00046 -0.00012 -0.00001 -0.00013 3.80549 R4 4.68677 0.00018 -0.00003 0.00184 0.00182 4.68859 R5 3.80571 0.00013 0.00010 -0.00019 -0.00009 3.80562 R6 3.81084 0.00010 0.00119 -0.00078 0.00041 3.81125 R7 2.67989 0.00012 -0.00011 0.00016 0.00005 2.67993 R8 2.68601 0.00002 0.00000 -0.00030 -0.00030 2.68571 R9 2.65131 0.00000 0.00003 -0.00005 -0.00002 2.65129 R10 2.88366 -0.00017 -0.00036 0.00015 -0.00021 2.88345 R11 2.05690 0.00004 0.00004 0.00003 0.00006 2.05697 R12 2.63035 0.00009 -0.00001 0.00020 0.00019 2.63054 R13 2.05780 -0.00002 -0.00002 0.00000 -0.00002 2.05777 R14 2.63005 -0.00009 0.00007 -0.00005 0.00002 2.63007 R15 2.05687 0.00008 0.00008 0.00003 0.00011 2.05697 R16 2.64963 -0.00004 -0.00005 0.00006 0.00001 2.64964 R17 2.88831 -0.00003 0.00025 -0.00024 0.00001 2.88832 R18 2.07066 -0.00001 0.00008 -0.00008 -0.00001 2.07065 R19 2.91437 -0.00013 -0.00024 -0.00006 -0.00030 2.91407 R20 2.91220 -0.00001 -0.00005 0.00002 -0.00003 2.91217 R21 2.07513 -0.00001 -0.00004 0.00001 -0.00003 2.07510 R22 2.07509 -0.00002 -0.00002 0.00004 0.00002 2.07510 R23 2.07379 0.00003 0.00006 0.00002 0.00008 2.07387 R24 2.07466 -0.00009 -0.00026 0.00006 -0.00019 2.07447 R25 2.07597 -0.00003 -0.00006 0.00002 -0.00004 2.07594 R26 2.07665 0.00001 -0.00001 0.00003 0.00002 2.07667 R27 2.06408 0.00000 -0.00002 0.00006 0.00004 2.06411 R28 2.91039 -0.00010 -0.00068 0.00033 -0.00034 2.91005 R29 2.91732 0.00006 0.00039 -0.00038 0.00001 2.91733 R30 2.07681 -0.00008 -0.00018 0.00002 -0.00016 2.07664 R31 2.07585 -0.00003 0.00003 -0.00010 -0.00007 2.07578 R32 2.06875 -0.00014 -0.00007 -0.00001 -0.00008 2.06867 R33 2.07439 0.00001 -0.00002 0.00001 -0.00001 2.07437 R34 2.07661 0.00000 -0.00003 0.00001 -0.00002 2.07659 R35 2.07510 0.00003 0.00001 0.00004 0.00005 2.07515 R36 2.67904 0.00040 0.00071 -0.00047 0.00024 2.67928 R37 2.68385 0.00037 -0.00130 0.00068 -0.00062 2.68323 R38 2.65322 0.00008 -0.00045 0.00007 -0.00038 2.65284 R39 2.88693 -0.00010 -0.00043 0.00000 -0.00044 2.88650 R40 2.05699 0.00005 0.00002 0.00003 0.00005 2.05704 R41 2.62894 -0.00009 0.00070 -0.00007 0.00062 2.62957 R42 2.05793 -0.00001 0.00001 -0.00003 -0.00002 2.05790 R43 2.63390 0.00001 -0.00066 0.00023 -0.00043 2.63347 R44 2.05415 0.00012 0.00032 0.00015 0.00047 2.05461 R45 2.64849 -0.00008 0.00029 -0.00009 0.00020 2.64869 R46 2.89087 -0.00006 -0.00064 0.00024 -0.00040 2.89047 R47 2.06251 -0.00024 -0.00031 0.00016 -0.00015 2.06236 R48 2.91367 -0.00010 -0.00019 0.00025 0.00006 2.91374 R49 2.91357 -0.00010 -0.00021 -0.00013 -0.00034 2.91323 R50 2.07624 0.00006 0.00010 -0.00001 0.00009 2.07633 R51 2.07561 0.00003 0.00007 -0.00001 0.00006 2.07568 R52 2.06822 -0.00008 0.00019 -0.00014 0.00005 2.06828 R53 2.07228 -0.00003 0.00015 -0.00015 -0.00001 2.07228 R54 2.07633 0.00001 -0.00005 0.00007 0.00002 2.07635 R55 2.07571 -0.00003 -0.00003 -0.00005 -0.00009 2.07562 R56 2.07549 0.00033 -0.00045 0.00076 0.00031 2.07580 R57 2.91651 -0.00002 -0.00155 0.00018 -0.00137 2.91514 R58 2.90810 -0.00005 0.00078 -0.00012 0.00066 2.90876 R59 2.07106 0.00027 0.00066 0.00010 0.00076 2.07182 R60 2.07626 0.00001 0.00005 -0.00002 0.00003 2.07629 R61 2.07306 -0.00002 0.00040 -0.00036 0.00004 2.07310 R62 2.07457 -0.00001 -0.00002 -0.00025 -0.00028 2.07430 R63 2.07439 0.00000 0.00025 -0.00007 0.00019 2.07458 R64 2.07594 -0.00003 -0.00018 -0.00005 -0.00023 2.07571 R65 2.67910 0.00020 -0.00016 0.00040 0.00024 2.67934 R66 2.68406 0.00035 0.00035 0.00001 0.00037 2.68443 R67 2.65151 0.00002 -0.00005 0.00008 0.00004 2.65154 R68 2.88570 -0.00017 -0.00044 -0.00007 -0.00051 2.88520 R69 2.05690 -0.00006 0.00000 -0.00012 -0.00012 2.05678 R70 2.63047 -0.00005 -0.00014 0.00014 0.00001 2.63048 R71 2.05783 0.00001 0.00000 0.00002 0.00001 2.05785 R72 2.63044 -0.00007 0.00011 -0.00020 -0.00009 2.63035 R73 2.05720 0.00002 0.00002 0.00001 0.00003 2.05723 R74 2.65020 0.00001 -0.00001 -0.00004 -0.00004 2.65015 R75 2.89108 0.00005 0.00016 -0.00012 0.00004 2.89112 R76 2.06966 -0.00005 0.00020 -0.00001 0.00019 2.06985 R77 2.91517 -0.00009 -0.00057 0.00026 -0.00032 2.91485 R78 2.90836 0.00035 0.00017 0.00061 0.00078 2.90914 R79 2.07544 0.00000 -0.00009 0.00000 -0.00008 2.07536 R80 2.07402 -0.00005 -0.00022 -0.00012 -0.00034 2.07368 R81 2.07273 -0.00002 -0.00019 0.00002 -0.00017 2.07256 R82 2.07200 -0.00002 0.00009 -0.00003 0.00006 2.07206 R83 2.07372 -0.00001 0.00001 -0.00009 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-0.00003 -0.00072 0.00101 0.00029 -0.04615 D248 3.09014 -0.00006 -0.00123 0.00140 0.00018 3.09032 D249 -0.03072 -0.00004 -0.00001 -0.00104 -0.00105 -0.03177 D250 -2.08722 -0.00001 0.00026 -0.00128 -0.00101 -2.08823 D251 2.01716 0.00001 0.00015 -0.00029 -0.00014 2.01702 D252 -3.13814 0.00001 0.00063 -0.00125 -0.00062 -3.13876 D253 1.08855 0.00004 0.00091 -0.00149 -0.00058 1.08797 D254 -1.09026 0.00006 0.00080 -0.00050 0.00029 -1.08997 D255 3.13620 0.00001 0.00028 -0.00040 -0.00012 3.13608 D256 -0.01351 0.00000 0.00019 -0.00047 -0.00028 -0.01379 D257 -0.01046 -0.00002 -0.00023 0.00000 -0.00023 -0.01069 D258 3.12302 -0.00003 -0.00032 -0.00008 -0.00040 3.12262 D259 -3.12371 -0.00004 -0.00044 -0.00036 -0.00080 -3.12451 D260 0.02235 0.00001 0.00041 -0.00048 -0.00007 0.02227 D261 0.00978 -0.00004 -0.00053 -0.00044 -0.00096 0.00882 D262 -3.12735 0.00001 0.00032 -0.00056 -0.00024 -3.12759 D263 0.00216 -0.00003 -0.00055 0.00065 0.00010 0.00226 D264 -3.08777 -0.00004 -0.00113 0.00091 -0.00022 -3.08799 D265 -3.13495 0.00002 0.00030 0.00053 0.00083 -3.13412 D266 0.05831 0.00001 -0.00028 0.00079 0.00050 0.05882 D267 0.62140 0.00002 0.00178 -0.00049 0.00129 0.62269 D268 -1.40931 0.00011 0.00175 -0.00023 0.00152 -1.40778 D269 2.69295 0.00003 0.00150 0.00003 0.00154 2.69449 D270 -2.57319 0.00003 0.00237 -0.00075 0.00162 -2.57157 D271 1.67929 0.00013 0.00234 -0.00049 0.00185 1.68114 D272 -0.50164 0.00005 0.00209 -0.00023 0.00186 -0.49978 D273 -1.07291 -0.00002 0.00336 -0.00357 -0.00021 -1.07312 D274 3.12526 -0.00001 0.00317 -0.00317 0.00000 3.12526 D275 1.03757 -0.00001 0.00316 -0.00339 -0.00023 1.03735 D276 3.13049 0.00003 0.00359 -0.00389 -0.00030 3.13019 D277 1.04548 0.00004 0.00340 -0.00349 -0.00010 1.04538 D278 -1.04221 0.00004 0.00339 -0.00371 -0.00032 -1.04253 D279 1.10363 -0.00003 0.00318 -0.00396 -0.00078 1.10285 D280 -0.98138 -0.00002 0.00299 -0.00357 -0.00057 -0.98195 D281 -3.06907 -0.00002 0.00298 -0.00378 -0.00080 -3.06987 D282 -0.98176 0.00004 0.00014 0.00027 0.00041 -0.98135 D283 -3.07624 0.00005 0.00046 -0.00017 0.00029 -3.07594 D284 1.11596 0.00005 0.00020 0.00028 0.00048 1.11644 D285 1.08642 -0.00001 -0.00005 0.00099 0.00094 1.08736 D286 -1.00806 0.00000 0.00027 0.00055 0.00083 -1.00723 D287 -3.09904 0.00000 0.00001 0.00100 0.00101 -3.09803 D288 3.10942 -0.00004 -0.00007 0.00096 0.00089 3.11032 D289 1.01495 -0.00003 0.00025 0.00053 0.00078 1.01573 D290 -1.07604 -0.00003 -0.00001 0.00097 0.00096 -1.07508 D291 -1.11052 -0.00002 0.00057 -0.00132 -0.00075 -1.11127 D292 3.07927 -0.00007 0.00026 -0.00119 -0.00093 3.07834 D293 0.97493 -0.00007 0.00015 -0.00128 -0.00113 0.97381 D294 3.13717 0.00003 0.00065 -0.00163 -0.00099 3.13618 D295 1.04378 -0.00002 0.00033 -0.00150 -0.00117 1.04261 D296 -1.06056 -0.00002 0.00022 -0.00159 -0.00136 -1.06192 D297 1.11239 0.00009 0.00093 -0.00148 -0.00055 1.11184 D298 -0.98100 0.00004 0.00061 -0.00134 -0.00073 -0.98174 D299 -3.08534 0.00004 0.00050 -0.00143 -0.00093 -3.08627 D300 -0.90746 -0.00005 -0.00007 0.00065 0.00058 -0.90689 D301 -3.00338 -0.00005 0.00002 0.00052 0.00054 -3.00284 D302 1.20650 -0.00006 -0.00030 0.00069 0.00040 1.20690 D303 1.17334 0.00005 -0.00012 0.00135 0.00123 1.17456 D304 -0.92257 0.00004 -0.00003 0.00121 0.00119 -0.92139 D305 -2.99588 0.00004 -0.00035 0.00139 0.00104 -2.99484 D306 -3.07951 0.00003 -0.00005 0.00083 0.00079 -3.07872 D307 1.10777 0.00003 0.00005 0.00070 0.00075 1.10851 D308 -0.96554 0.00002 -0.00027 0.00088 0.00060 -0.96493 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.238119 0.001800 NO RMS Displacement 0.023509 0.001200 NO Predicted change in Energy=-3.424808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 07:47:00 2017, MaxMem= 2147483648 cpu: 41.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.03D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963591 -0.294304 0.862651 2 33 0 -1.934102 0.062624 0.811185 3 32 0 -0.003245 -0.369133 -0.685882 4 6 0 3.410535 -1.579380 0.322151 5 6 0 3.138756 -2.822503 -0.303915 6 6 0 4.213382 -3.595845 -0.768175 7 1 0 4.003351 -4.531667 -1.282914 8 6 0 5.533257 -3.199853 -0.571064 9 1 0 6.353372 -3.811424 -0.944096 10 6 0 5.792232 -2.033368 0.142574 11 1 0 6.820873 -1.744430 0.350545 12 6 0 4.753771 -1.216192 0.611388 13 6 0 1.736530 -3.387408 -0.510988 14 1 0 1.016562 -2.762100 0.028720 15 6 0 1.590846 -4.805105 0.077963 16 1 0 2.223458 -5.528624 -0.453199 17 1 0 0.547697 -5.135963 -0.012547 18 1 0 1.871828 -4.818359 1.138746 19 6 0 1.341322 -3.371621 -2.000421 20 1 0 1.402974 -2.357675 -2.416583 21 1 0 0.311306 -3.731314 -2.128786 22 1 0 2.014025 -4.019434 -2.579598 23 6 0 5.155187 -0.015982 1.468400 24 1 0 4.252079 0.498093 1.804852 25 6 0 6.001685 1.008934 0.690986 26 1 0 6.938025 0.552381 0.341076 27 1 0 6.260120 1.854867 1.342305 28 1 0 5.453799 1.393695 -0.175114 29 6 0 5.888067 -0.480731 2.745181 30 1 0 5.275394 -1.194245 3.311308 31 1 0 6.104866 0.384146 3.387464 32 1 0 6.840332 -0.968862 2.498626 33 6 0 2.679942 1.397322 0.037699 34 6 0 3.031329 1.487285 -1.332932 35 6 0 3.441729 2.730758 -1.838963 36 1 0 3.721029 2.803955 -2.888509 37 6 0 3.499831 3.862658 -1.031671 38 1 0 3.815151 4.818280 -1.447930 39 6 0 3.159541 3.763650 0.316081 40 1 0 3.216918 4.648055 0.945892 41 6 0 2.755971 2.542618 0.873552 42 6 0 3.013751 0.316721 -2.314070 43 1 0 2.613920 -0.563192 -1.807179 44 6 0 4.439751 -0.046902 -2.774186 45 1 0 4.902247 0.795848 -3.306276 46 1 0 4.403854 -0.906305 -3.457284 47 1 0 5.070151 -0.311150 -1.919396 48 6 0 2.105194 0.591107 -3.528900 49 1 0 1.083471 0.829267 -3.209687 50 1 0 2.072365 -0.297095 -4.174872 51 1 0 2.481963 1.431033 -4.128054 52 6 0 2.389937 2.490928 2.357782 53 1 0 2.586876 1.471297 2.715827 54 6 0 0.882803 2.752302 2.557574 55 1 0 0.629718 3.766118 2.225716 56 1 0 0.613303 2.651673 3.617972 57 1 0 0.278312 2.041553 1.980585 58 6 0 3.222287 3.435656 3.243203 59 1 0 4.297737 3.295320 3.074115 60 1 0 3.003459 3.233207 4.299770 61 1 0 2.978418 4.489603 3.052816 62 6 0 -3.060996 1.635880 0.253906 63 6 0 -2.550613 2.758007 -0.446538 64 6 0 -3.450833 3.726315 -0.916406 65 1 0 -3.064300 4.571125 -1.483418 66 6 0 -4.816244 3.635966 -0.661209 67 1 0 -5.498878 4.393852 -1.042613 68 6 0 -5.294379 2.586168 0.117739 69 1 0 -6.352807 2.537507 0.367745 70 6 0 -4.438239 1.584695 0.598155 71 6 0 -1.067293 2.998309 -0.716860 72 1 0 -0.481934 2.266956 -0.149238 73 6 0 -0.614419 4.392855 -0.237937 74 1 0 -1.057698 5.186509 -0.854163 75 1 0 0.477755 4.467261 -0.313992 76 1 0 -0.909562 4.566437 0.803995 77 6 0 -0.716336 2.814359 -2.204444 78 1 0 -0.976227 1.807460 -2.552138 79 1 0 0.360552 2.959729 -2.357069 80 1 0 -1.263270 3.543590 -2.818280 81 6 0 -5.054601 0.537641 1.527896 82 1 0 -4.272462 -0.155985 1.851705 83 6 0 -3.045504 -1.403558 -0.015057 84 6 0 -3.482220 -1.354783 -1.360876 85 6 0 -4.301416 -2.391011 -1.839223 86 1 0 -4.649540 -2.349635 -2.869928 87 6 0 -4.667247 -3.460894 -1.030676 88 1 0 -5.307469 -4.250962 -1.420469 89 6 0 -4.200254 -3.521073 0.281858 90 1 0 -4.476201 -4.367998 0.904962 91 6 0 -3.389551 -2.507900 0.809005 92 6 0 -3.093239 -0.271691 -2.362713 93 1 0 -2.459969 0.460725 -1.861814 94 6 0 -4.314991 0.496973 -2.898487 95 1 0 -5.000874 -0.176435 -3.430972 96 1 0 -3.986389 1.274666 -3.601008 97 1 0 -4.859881 0.979522 -2.080700 98 6 0 -2.264882 -0.867854 -3.519229 99 1 0 -1.376530 -1.388784 -3.136784 100 1 0 -1.935357 -0.067715 -4.196406 101 1 0 -2.857713 -1.587096 -4.100212 102 6 0 -2.840917 -2.645829 2.228109 103 1 0 -2.771755 -1.636584 2.659976 104 6 0 -1.407707 -3.220239 2.174108 105 1 0 -1.426725 -4.234806 1.752643 106 1 0 -0.970127 -3.267307 3.181016 107 1 0 -0.757617 -2.602074 1.540807 108 6 0 -3.718734 -3.475786 3.180071 109 1 0 -4.756675 -3.118029 3.180028 110 1 0 -3.322599 -3.401435 4.201139 111 1 0 -3.720999 -4.539233 2.904608 112 6 0 -6.149517 -0.295181 0.836418 113 1 0 -6.558640 -1.034164 1.538685 114 1 0 -5.750236 -0.828038 -0.032290 115 1 0 -6.974143 0.350471 0.504020 116 6 0 -5.597533 1.207676 2.808288 117 1 0 -4.810297 1.779620 3.316296 118 1 0 -5.979129 0.442373 3.498446 119 1 0 -6.420408 1.895077 2.571882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760037 0.0417284 0.0355363 Leave Link 202 at Sun Oct 8 07:47:01 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10963.9943168402 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359938862 Hartrees. Nuclear repulsion after empirical dispersion term = 10963.6583229540 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 07:47:01 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.51D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8713574357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 07:54:38 2017, MaxMem= 2147483648 cpu: 3614.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 07:54:38 2017, MaxMem= 2147483648 cpu: 5.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000530 -0.000338 0.000286 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25758859122 Leave Link 401 at Sun Oct 8 07:55:28 2017, MaxMem= 2147483648 cpu: 377.1 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22333419258 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22333419258 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-03 BMatP= 6.38D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.82D-05 MaxDP=6.95D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.82D-05 CP: 1.00D+00 E= -8421.22586055374 Delta-E= -0.002526361161 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22586055374 IErMin= 2 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 6.38D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03 0.100D+01 Coeff: 0.283D-03 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=6.25D-04 DE=-2.53D-03 OVMax= 2.60D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22767604126 Delta-E= -0.001815487525 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22767604126 IErMin= 1 ErrMin= 6.86D-05 ErrMax= 6.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=6.25D-04 DE=-1.82D-03 OVMax= 7.64D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -8421.22750011406 Delta-E= 0.000175927202 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22767604126 IErMin= 1 ErrMin= 6.86D-05 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 4.07D-01 WtEn= 5.93D-01 Coeff-Com: 0.712D+00 0.288D+00 Coeff-En: 0.800D+00 0.200D+00 Coeff: 0.764D+00 0.236D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.33D-03 DE= 1.76D-04 OVMax= 5.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.85D-06 CP: 1.00D+00 8.74D-01 E= -8421.22771137866 Delta-E= -0.000211264600 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22771137866 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00 0.414D-01 0.708D+00 Coeff: 0.251D+00 0.414D-01 0.708D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=5.30D-04 DE=-2.11D-04 OVMax= 8.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 8.68D-01 1.14D+00 E= -8421.22771094013 Delta-E= 0.000000438537 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22771137866 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-01-0.320D-01 0.574D+00 0.422D+00 Coeff: 0.361D-01-0.320D-01 0.574D+00 0.422D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.86D-04 DE= 4.39D-07 OVMax= 1.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 8.71D-01 1.18D+00 5.07D-01 E= -8421.22771465794 Delta-E= -0.000003717818 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22771465794 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.291D-01 0.384D+00 0.336D+00 0.306D+00 Coeff: 0.284D-02-0.291D-01 0.384D+00 0.336D+00 0.306D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.43D-04 DE=-3.72D-06 OVMax= 1.45D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 1.00D+00 8.80D-01 1.14D+00 5.81D-01 3.02D-01 E= -8421.22771557009 Delta-E= -0.000000912143 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22771557009 IErMin= 6 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02-0.193D-01 0.232D+00 0.212D+00 0.252D+00 0.326D+00 Coeff: -0.373D-02-0.193D-01 0.232D+00 0.212D+00 0.252D+00 0.326D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=9.16D-05 DE=-9.12D-07 OVMax= 5.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 8.79D-01 1.15D+00 5.47D-01 4.68D-01 CP: 4.79D-01 E= -8421.22771571930 Delta-E= -0.000000149208 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22771571930 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02-0.950D-02 0.108D+00 0.998D-01 0.130D+00 0.221D+00 Coeff-Com: 0.453D+00 Coeff: -0.268D-02-0.950D-02 0.108D+00 0.998D-01 0.130D+00 0.221D+00 Coeff: 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.04D-05 DE=-1.49D-07 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 8.79D-01 1.15D+00 5.50D-01 4.33D-01 CP: 5.77D-01 7.89D-01 E= -8421.22771572691 Delta-E= -0.000000007618 Rises=F Damp=F DIIS: error= 8.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22771572691 IErMin= 8 ErrMin= 8.79D-07 ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02-0.316D-02 0.316D-01 0.299D-01 0.452D-01 0.965D-01 Coeff-Com: 0.360D+00 0.442D+00 Coeff: -0.127D-02-0.316D-02 0.316D-01 0.299D-01 0.452D-01 0.965D-01 Coeff: 0.360D+00 0.442D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=7.24D-06 DE=-7.62D-09 OVMax= 2.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 8.79D-01 1.15D+00 5.50D-01 4.41D-01 CP: 5.71D-01 8.88D-01 8.02D-01 E= -8421.22771572866 Delta-E= -0.000000001750 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22771572866 IErMin= 9 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03-0.779D-04-0.182D-02-0.127D-02 0.342D-02 0.178D-01 Coeff-Com: 0.155D+00 0.296D+00 0.531D+00 Coeff: -0.241D-03-0.779D-04-0.182D-02-0.127D-02 0.342D-02 0.178D-01 Coeff: 0.155D+00 0.296D+00 0.531D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.38D-06 DE=-1.75D-09 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 8.79D-01 1.15D+00 5.50D-01 4.46D-01 CP: 5.72D-01 9.26D-01 8.92D-01 8.77D-01 E= -8421.22771572906 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22771572906 IErMin=10 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 9.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04 0.447D-03-0.611D-02-0.541D-02-0.429D-02-0.195D-02 Coeff-Com: 0.497D-01 0.129D+00 0.368D+00 0.470D+00 Coeff: 0.120D-04 0.447D-03-0.611D-02-0.541D-02-0.429D-02-0.195D-02 Coeff: 0.497D-01 0.129D+00 0.368D+00 0.470D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.67D-06 DE=-4.00D-10 OVMax= 6.13D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.19D-09 CP: 1.00D+00 8.80D-01 1.15D+00 5.51D-01 4.46D-01 CP: 5.79D-01 9.30D-01 9.15D-01 9.78D-01 8.74D-01 E= -8421.22771572905 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -8421.22771572906 IErMin=11 ErrMin= 8.65D-08 ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-04 0.354D-03-0.421D-02-0.381D-02-0.391D-02-0.556D-02 Coeff-Com: 0.266D-02 0.310D-01 0.162D+00 0.352D+00 0.469D+00 Coeff: 0.619D-04 0.354D-03-0.421D-02-0.381D-02-0.391D-02-0.556D-02 Coeff: 0.266D-02 0.310D-01 0.162D+00 0.352D+00 0.469D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=6.85D-07 DE= 1.09D-11 OVMax= 1.24D-06 SCF Done: E(UB97D) = -8421.22771573 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403771083779D+03 PE=-4.193448091135D+04 EE= 1.414582378889D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 08:10:45 2017, MaxMem= 2147483648 cpu: 7140.3 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 08:10:47 2017, MaxMem= 2147483648 cpu: 15.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 08:10:47 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 08:12:50 2017, MaxMem= 2147483648 cpu: 933.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.27818731D-01 2.82114418D-02-8.84904351D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 -0.000013625 0.000054945 0.000136424 2 33 -0.000022650 0.000036992 -0.000149595 3 32 0.000057969 -0.000050239 0.000134066 4 6 -0.000041461 -0.000044162 0.000222752 5 6 0.000117619 0.000078114 -0.000115252 6 6 0.000013597 0.000017183 0.000099192 7 1 0.000013559 0.000026138 -0.000005678 8 6 -0.000018107 -0.000048583 0.000020464 9 1 0.000012471 0.000001794 -0.000009783 10 6 -0.000047197 -0.000021133 -0.000062255 11 1 -0.000024246 -0.000023762 0.000046769 12 6 0.000159922 0.000097173 0.000011261 13 6 0.000074735 -0.000021517 -0.000079986 14 1 -0.000016886 -0.000040378 0.000013487 15 6 -0.000052060 -0.000033227 -0.000091203 16 1 0.000003291 -0.000000403 0.000028479 17 1 -0.000002944 -0.000020908 0.000018885 18 1 0.000034585 0.000007599 0.000025862 19 6 0.000005186 0.000010080 -0.000011538 20 1 -0.000063889 0.000026429 0.000026120 21 1 0.000000983 -0.000008189 0.000014317 22 1 -0.000003188 0.000001017 -0.000010619 23 6 -0.000107442 -0.000131833 -0.000085656 24 1 0.000076947 0.000011761 0.000016068 25 6 -0.000073760 -0.000006445 -0.000019061 26 1 0.000052226 0.000068128 -0.000002272 27 1 0.000089078 0.000023719 0.000013535 28 1 -0.000082331 -0.000021193 0.000017879 29 6 0.000016069 0.000016928 0.000019161 30 1 -0.000016931 0.000016778 0.000003848 31 1 0.000004489 0.000003083 -0.000003796 32 1 -0.000017895 0.000016559 0.000004067 33 6 0.000127330 0.000240236 -0.000240406 34 6 0.000093007 -0.000156443 -0.000079028 35 6 -0.000039593 -0.000058827 -0.000036848 36 1 -0.000020946 0.000034466 -0.000035612 37 6 0.000009969 0.000000061 -0.000026053 38 1 -0.000022840 0.000009142 -0.000007943 39 6 0.000111564 0.000095987 -0.000054124 40 1 0.000024539 -0.000006706 -0.000080572 41 6 -0.000262638 -0.000112346 0.000162961 42 6 0.000016951 0.000047057 0.000042491 43 1 -0.000062851 -0.000113003 -0.000081592 44 6 0.000024345 0.000022485 -0.000030267 45 1 0.000033381 -0.000033226 -0.000003125 46 1 -0.000002168 0.000009563 -0.000007140 47 1 0.000027577 0.000028571 -0.000021776 48 6 -0.000045624 -0.000002620 0.000048679 49 1 -0.000005473 0.000014304 -0.000011933 50 1 0.000025547 -0.000001938 -0.000022435 51 1 -0.000043007 -0.000014752 0.000026137 52 6 0.000347490 -0.000083558 0.000192730 53 1 -0.000044535 -0.000060435 0.000045865 54 6 -0.000508264 0.000137988 -0.000116716 55 1 0.000150080 -0.000036910 -0.000024817 56 1 0.000033906 0.000014584 0.000030760 57 1 -0.000049253 0.000096541 -0.000105989 58 6 -0.000030686 0.000013605 0.000003161 59 1 -0.000032696 -0.000020450 -0.000025782 60 1 -0.000047850 -0.000022956 0.000012442 61 1 -0.000071742 0.000087021 0.000089517 62 6 -0.000141754 0.000004578 0.000057297 63 6 -0.000139300 -0.000122482 -0.000177895 64 6 -0.000007724 0.000037884 0.000039707 65 1 0.000015041 -0.000003256 0.000016432 66 6 0.000024546 0.000001112 0.000007329 67 1 -0.000015612 -0.000023326 -0.000008185 68 6 0.000007131 -0.000021554 -0.000007563 69 1 -0.000001940 0.000007252 0.000007934 70 6 0.000047201 0.000031650 -0.000058136 71 6 0.000202104 0.000012410 0.000337887 72 1 0.000088743 -0.000031571 0.000001405 73 6 0.000025447 0.000078199 -0.000071626 74 1 -0.000055372 -0.000060858 -0.000011123 75 1 -0.000016516 0.000014179 -0.000006558 76 1 -0.000033831 0.000043081 -0.000032029 77 6 -0.000068244 0.000039927 -0.000158707 78 1 -0.000006705 -0.000046518 -0.000071737 79 1 0.000020130 -0.000012422 0.000018724 80 1 0.000030426 0.000000751 -0.000017348 81 6 -0.000018943 0.000057164 -0.000036060 82 1 0.000016034 -0.000024342 0.000070644 83 6 0.000051579 -0.000058133 0.000075776 84 6 0.000077319 0.000072327 -0.000111919 85 6 -0.000023862 -0.000103613 -0.000014036 86 1 -0.000008852 0.000022035 0.000009092 87 6 0.000003601 0.000067725 0.000069233 88 1 0.000003896 -0.000009527 -0.000007661 89 6 -0.000013125 0.000080255 -0.000066258 90 1 0.000028219 -0.000030314 0.000011304 91 6 -0.000137599 -0.000028456 -0.000004941 92 6 -0.000191825 0.000068564 0.000075356 93 1 0.000055078 0.000024790 0.000063596 94 6 0.000076657 -0.000033565 -0.000053684 95 1 -0.000015303 -0.000032298 0.000008236 96 1 -0.000015650 -0.000007673 0.000001222 97 1 0.000019400 -0.000019460 0.000029250 98 6 0.000054788 0.000019676 0.000007337 99 1 -0.000023183 0.000010721 0.000022548 100 1 0.000002044 -0.000015761 -0.000007892 101 1 0.000008605 0.000004513 -0.000010482 102 6 0.000134454 0.000005622 -0.000019392 103 1 -0.000020151 0.000029707 0.000032543 104 6 0.000023609 -0.000019338 0.000009333 105 1 0.000010963 0.000000870 0.000013959 106 1 -0.000039134 0.000011370 -0.000002611 107 1 0.000084587 -0.000055947 -0.000015508 108 6 -0.000016644 -0.000002625 0.000049314 109 1 -0.000011040 -0.000024669 -0.000026076 110 1 -0.000012456 -0.000005448 -0.000002476 111 1 -0.000001301 -0.000008763 0.000020295 112 6 0.000013620 -0.000004829 0.000017302 113 1 0.000016430 -0.000024902 0.000005357 114 1 0.000026634 -0.000028477 0.000023223 115 1 -0.000001930 -0.000016124 0.000017960 116 6 -0.000013690 0.000000111 0.000013829 117 1 0.000014918 -0.000013632 -0.000001277 118 1 -0.000002838 -0.000009844 0.000000592 119 1 0.000007684 -0.000016639 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508264 RMS 0.000070610 Leave Link 716 at Sun Oct 8 08:12:50 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807662 RMS 0.000091836 Search for a local minimum. Step number 86 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91836D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 DE= -3.80D-05 DEPred=-3.42D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.3619D-01 4.6014D-01 Trust test= 1.11D+00 RLast= 1.53D-01 DXMaxT set to 3.36D-01 ITU= 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 -1 ITU= -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 -1 ITU= 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 0 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00146 0.00209 0.00215 0.00225 0.00230 Eigenvalues --- 0.00232 0.00233 0.00236 0.00239 0.00247 Eigenvalues --- 0.00254 0.00256 0.00270 0.00277 0.00300 Eigenvalues --- 0.00305 0.00335 0.00490 0.00718 0.00767 Eigenvalues --- 0.00871 0.00933 0.01026 0.01079 0.01224 Eigenvalues --- 0.01256 0.01290 0.01364 0.01376 0.01417 Eigenvalues --- 0.01438 0.01548 0.01632 0.01915 0.02052 Eigenvalues --- 0.02068 0.02104 0.02107 0.02116 0.02120 Eigenvalues --- 0.02125 0.02136 0.02151 0.02159 0.02164 Eigenvalues --- 0.02165 0.02177 0.02186 0.02190 0.02196 Eigenvalues --- 0.02215 0.02222 0.02411 0.02453 0.02525 Eigenvalues --- 0.02643 0.02744 0.03228 0.03462 0.03623 Eigenvalues --- 0.03734 0.03769 0.03829 0.03970 0.03976 Eigenvalues --- 0.04072 0.04165 0.04262 0.04694 0.04815 Eigenvalues --- 0.04863 0.04891 0.04955 0.04981 0.05003 Eigenvalues --- 0.05065 0.05201 0.05227 0.05326 0.05334 Eigenvalues --- 0.05346 0.05378 0.05397 0.05428 0.05435 Eigenvalues --- 0.05444 0.05448 0.05450 0.05451 0.05458 Eigenvalues --- 0.05462 0.05472 0.05481 0.05497 0.05516 Eigenvalues --- 0.05532 0.05535 0.05539 0.05549 0.05556 Eigenvalues --- 0.05563 0.05567 0.05577 0.05580 0.05589 Eigenvalues --- 0.05597 0.05608 0.05614 0.05635 0.05648 Eigenvalues --- 0.05681 0.05717 0.05775 0.05794 0.05868 Eigenvalues --- 0.06055 0.06166 0.06445 0.06595 0.07691 Eigenvalues --- 0.08127 0.08894 0.09393 0.10716 0.11976 Eigenvalues --- 0.12675 0.13149 0.14119 0.14674 0.14951 Eigenvalues --- 0.15283 0.15405 0.15436 0.15508 0.15654 Eigenvalues --- 0.15779 0.15804 0.15940 0.15953 0.15965 Eigenvalues --- 0.15978 0.15982 0.15986 0.15992 0.15993 Eigenvalues --- 0.15995 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16003 0.16004 Eigenvalues --- 0.16006 0.16006 0.16008 0.16010 0.16012 Eigenvalues --- 0.16014 0.16020 0.16023 0.16027 0.16035 Eigenvalues --- 0.16037 0.16046 0.16052 0.16057 0.16063 Eigenvalues --- 0.16073 0.16088 0.16099 0.16120 0.16135 Eigenvalues --- 0.16148 0.16167 0.16191 0.16241 0.16285 Eigenvalues --- 0.16315 0.16344 0.16446 0.16592 0.16678 Eigenvalues --- 0.16925 0.17066 0.17355 0.17490 0.17865 Eigenvalues --- 0.18033 0.18387 0.18446 0.18624 0.18784 Eigenvalues --- 0.19184 0.19327 0.19691 0.20423 0.20946 Eigenvalues --- 0.21281 0.21912 0.22138 0.22208 0.22219 Eigenvalues --- 0.22329 0.23156 0.23571 0.23626 0.23763 Eigenvalues --- 0.24177 0.24662 0.24864 0.24907 0.25096 Eigenvalues --- 0.25245 0.25838 0.26442 0.27214 0.27685 Eigenvalues --- 0.28023 0.28172 0.28245 0.28271 0.28308 Eigenvalues --- 0.28383 0.28404 0.28436 0.28483 0.28501 Eigenvalues --- 0.28568 0.28673 0.28691 0.28828 0.28874 Eigenvalues --- 0.29098 0.29666 0.29829 0.30086 0.30517 Eigenvalues --- 0.30835 0.31190 0.31596 0.31911 0.32386 Eigenvalues --- 0.33469 0.33631 0.33660 0.33768 0.33773 Eigenvalues --- 0.33786 0.33790 0.33794 0.33803 0.33806 Eigenvalues --- 0.33814 0.33823 0.33825 0.33835 0.33842 Eigenvalues --- 0.33847 0.33855 0.33875 0.33882 0.33884 Eigenvalues --- 0.33892 0.33894 0.33900 0.33906 0.33917 Eigenvalues --- 0.33918 0.33927 0.33929 0.33936 0.33946 Eigenvalues --- 0.33954 0.33960 0.33979 0.34019 0.34022 Eigenvalues --- 0.34036 0.34043 0.34075 0.34097 0.34111 Eigenvalues --- 0.34157 0.34225 0.34245 0.34288 0.34306 Eigenvalues --- 0.34340 0.34462 0.34470 0.34506 0.34613 Eigenvalues --- 0.34684 0.34703 0.34785 0.34869 0.34916 Eigenvalues --- 0.34919 0.34919 0.34923 0.34933 0.34985 Eigenvalues --- 0.35009 0.35041 0.35071 0.35125 0.35211 Eigenvalues --- 0.35319 0.35490 0.35913 0.36358 0.37082 Eigenvalues --- 0.37711 0.38761 0.39316 0.40029 0.40411 Eigenvalues --- 0.42384 0.42917 0.43164 0.43632 0.44747 Eigenvalues --- 0.45003 0.45217 0.45299 0.45483 0.45554 Eigenvalues --- 0.45608 0.45711 0.46180 0.46653 0.46675 Eigenvalues --- 0.46849 0.47106 0.49007 0.54926 0.61453 Eigenvalues --- 0.72167 0.77240 0.89984 1.07832 1.15277 Eigenvalues --- 1.79873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-9.17117490D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.14D-05 SmlDif= 1.00D-05 RMS Error= 0.2486945056D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90205 0.39623 -0.57813 -0.07794 0.35779 Iteration 1 RMS(Cart)= 0.00923609 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ITry= 1 IFail=0 DXMaxC= 4.95D-02 DCOld= 1.00D+10 DXMaxT= 3.36D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73262 0.00008 -0.00010 0.00149 0.00139 4.73401 R2 3.79699 -0.00016 -0.00016 -0.00099 -0.00115 3.79584 R3 3.80549 0.00007 0.00039 0.00003 0.00042 3.80591 R4 4.68859 -0.00001 0.00026 0.00081 0.00107 4.68966 R5 3.80562 0.00008 0.00016 -0.00013 0.00004 3.80566 R6 3.81125 -0.00001 0.00042 -0.00074 -0.00032 3.81092 R7 2.67993 0.00001 0.00003 0.00009 0.00012 2.68005 R8 2.68571 -0.00008 -0.00002 -0.00020 -0.00023 2.68548 R9 2.65129 0.00000 -0.00001 -0.00003 -0.00004 2.65125 R10 2.88345 -0.00009 -0.00010 -0.00004 -0.00015 2.88330 R11 2.05697 0.00002 0.00000 0.00006 0.00007 2.05703 R12 2.63054 0.00008 0.00004 0.00010 0.00014 2.63068 R13 2.05777 -0.00001 -0.00001 0.00000 -0.00001 2.05776 R14 2.63007 -0.00002 -0.00004 0.00000 -0.00003 2.63004 R15 2.05697 0.00004 0.00004 0.00006 0.00010 2.05707 R16 2.64964 -0.00001 -0.00001 0.00001 0.00000 2.64964 R17 2.88832 0.00003 0.00000 -0.00009 -0.00009 2.88822 R18 2.07065 0.00001 0.00002 -0.00008 -0.00006 2.07059 R19 2.91407 -0.00006 -0.00009 -0.00006 -0.00015 2.91392 R20 2.91217 -0.00003 0.00005 -0.00024 -0.00019 2.91198 R21 2.07510 -0.00002 0.00000 -0.00004 -0.00004 2.07505 R22 2.07510 -0.00002 -0.00002 0.00001 -0.00001 2.07509 R23 2.07387 0.00002 0.00002 0.00003 0.00005 2.07392 R24 2.07447 -0.00004 -0.00012 -0.00001 -0.00012 2.07434 R25 2.07594 -0.00001 -0.00003 0.00002 -0.00001 2.07593 R26 2.07667 0.00001 0.00000 0.00004 0.00004 2.07671 R27 2.06411 0.00008 0.00005 0.00012 0.00017 2.06429 R28 2.91005 -0.00005 -0.00016 0.00007 -0.00009 2.90996 R29 2.91733 0.00004 0.00007 -0.00009 -0.00003 2.91731 R30 2.07664 -0.00004 -0.00003 -0.00005 -0.00008 2.07657 R31 2.07578 -0.00001 -0.00003 -0.00002 -0.00004 2.07574 R32 2.06867 -0.00006 -0.00006 0.00003 -0.00003 2.06864 R33 2.07437 0.00001 0.00000 0.00001 0.00001 2.07438 R34 2.07659 0.00000 -0.00001 -0.00001 -0.00001 2.07657 R35 2.07515 0.00002 0.00001 0.00003 0.00004 2.07519 R36 2.67928 0.00021 0.00003 -0.00009 -0.00006 2.67922 R37 2.68323 -0.00002 0.00004 0.00036 0.00040 2.68364 R38 2.65284 0.00002 -0.00004 0.00012 0.00008 2.65292 R39 2.88650 -0.00002 -0.00016 0.00012 -0.00005 2.88645 R40 2.05704 0.00003 0.00004 0.00002 0.00006 2.05709 R41 2.62957 -0.00002 0.00007 -0.00013 -0.00006 2.62951 R42 2.05790 0.00000 0.00001 -0.00002 -0.00001 2.05789 R43 2.63347 0.00004 -0.00002 0.00019 0.00017 2.63363 R44 2.05461 -0.00004 0.00002 0.00002 0.00004 2.05465 R45 2.64869 -0.00001 0.00000 -0.00011 -0.00011 2.64859 R46 2.89047 0.00009 -0.00012 0.00022 0.00010 2.89057 R47 2.06236 -0.00015 -0.00003 -0.00021 -0.00023 2.06213 R48 2.91374 -0.00006 -0.00013 0.00009 -0.00003 2.91370 R49 2.91323 -0.00008 -0.00002 -0.00031 -0.00033 2.91289 R50 2.07633 0.00003 0.00005 -0.00002 0.00003 2.07637 R51 2.07568 0.00001 0.00004 -0.00004 0.00000 2.07568 R52 2.06828 -0.00003 -0.00001 0.00004 0.00002 2.06830 R53 2.07228 -0.00001 0.00003 -0.00004 -0.00001 2.07226 R54 2.07635 0.00001 -0.00001 0.00005 0.00004 2.07638 R55 2.07562 0.00001 -0.00004 0.00000 -0.00004 2.07558 R56 2.07580 -0.00002 0.00001 0.00036 0.00037 2.07617 R57 2.91514 -0.00037 -0.00017 -0.00046 -0.00063 2.91450 R58 2.90876 0.00008 0.00008 -0.00020 -0.00013 2.90863 R59 2.07182 0.00011 0.00014 0.00040 0.00053 2.07235 R60 2.07629 0.00004 0.00000 0.00006 0.00006 2.07635 R61 2.07310 0.00011 0.00021 -0.00024 -0.00002 2.07308 R62 2.07430 0.00003 -0.00006 0.00005 -0.00001 2.07428 R63 2.07458 0.00000 0.00003 -0.00006 -0.00003 2.07455 R64 2.07571 -0.00012 -0.00007 -0.00003 -0.00009 2.07562 R65 2.67934 0.00011 0.00007 0.00015 0.00022 2.67956 R66 2.68443 0.00015 0.00019 -0.00002 0.00017 2.68460 R67 2.65154 -0.00002 0.00002 -0.00008 -0.00007 2.65148 R68 2.88520 -0.00021 -0.00009 -0.00064 -0.00073 2.88446 R69 2.05678 -0.00001 -0.00004 0.00001 -0.00004 2.05674 R70 2.63048 -0.00003 -0.00006 0.00006 0.00000 2.63048 R71 2.05785 0.00000 0.00000 0.00000 0.00001 2.05785 R72 2.63035 -0.00003 -0.00002 -0.00001 -0.00003 2.63033 R73 2.05723 0.00000 0.00002 -0.00002 0.00000 2.05723 R74 2.65015 0.00002 -0.00003 0.00006 0.00004 2.65019 R75 2.89112 0.00004 -0.00002 0.00014 0.00012 2.89124 R76 2.06985 -0.00008 -0.00001 -0.00026 -0.00027 2.06957 R77 2.91485 -0.00011 -0.00017 0.00010 -0.00007 2.91478 R78 2.90914 0.00022 0.00010 0.00070 0.00080 2.90994 R79 2.07536 0.00001 -0.00002 0.00009 0.00007 2.07543 R80 2.07368 0.00001 -0.00005 -0.00005 -0.00010 2.07358 R81 2.07256 -0.00004 -0.00002 0.00000 -0.00002 2.07254 R82 2.07206 -0.00002 0.00003 -0.00006 -0.00003 2.07203 R83 2.07364 -0.00002 0.00004 -0.00014 -0.00009 2.07354 R84 2.07673 0.00003 0.00004 0.00003 0.00006 2.07679 R85 2.06812 0.00000 -0.00007 0.00016 0.00008 2.06820 R86 2.90955 -0.00003 -0.00006 0.00006 0.00000 2.90955 R87 2.91724 0.00001 0.00000 0.00007 0.00006 2.91731 R88 2.67537 -0.00006 0.00006 -0.00019 -0.00012 2.67524 R89 2.68382 -0.00004 0.00022 -0.00024 -0.00003 2.68379 R90 2.65483 -0.00004 -0.00007 -0.00005 -0.00013 2.65470 R91 2.88335 -0.00010 -0.00009 -0.00005 -0.00014 2.88320 R92 2.05733 -0.00001 0.00000 -0.00002 -0.00002 2.05732 R93 2.62681 0.00009 0.00006 0.00014 0.00020 2.62700 R94 2.05801 0.00000 0.00001 -0.00002 -0.00001 2.05799 R95 2.63510 0.00001 0.00000 0.00005 0.00005 2.63515 R96 2.05424 -0.00002 -0.00001 -0.00005 -0.00006 2.05418 R97 2.64672 0.00007 0.00004 0.00010 0.00014 2.64687 R98 2.88694 -0.00002 0.00006 -0.00002 0.00005 2.88699 R99 2.06003 -0.00001 -0.00003 0.00009 0.00006 2.06009 R100 2.90955 0.00009 0.00006 0.00023 0.00029 2.90984 R101 2.91478 -0.00002 -0.00005 -0.00004 -0.00009 2.91470 R102 2.07651 -0.00003 -0.00005 -0.00001 -0.00006 2.07645 R103 2.07554 0.00001 0.00004 -0.00003 0.00000 2.07554 R104 2.06883 0.00004 0.00003 0.00005 0.00008 2.06891 R105 2.07595 0.00003 0.00004 0.00007 0.00011 2.07606 R106 2.07645 0.00002 0.00001 0.00003 0.00004 2.07649 R107 2.07552 0.00001 -0.00001 0.00007 0.00005 2.07557 R108 2.07859 -0.00002 -0.00002 -0.00003 -0.00005 2.07854 R109 2.91958 -0.00008 0.00001 -0.00010 -0.00009 2.91949 R110 2.90651 -0.00002 -0.00008 0.00003 -0.00005 2.90646 R111 2.07641 0.00000 -0.00001 0.00004 0.00003 2.07644 R112 2.07660 0.00001 0.00002 0.00000 0.00002 2.07662 R113 2.07510 0.00001 -0.00003 0.00004 0.00001 2.07511 R114 2.07467 -0.00001 -0.00003 0.00000 -0.00003 2.07464 R115 2.07443 0.00000 0.00001 -0.00001 0.00000 2.07443 R116 2.07595 -0.00001 -0.00001 0.00002 0.00001 2.07596 R117 2.07583 -0.00001 0.00000 -0.00003 -0.00004 2.07579 R118 2.06838 -0.00004 -0.00003 -0.00002 -0.00005 2.06833 R119 2.07643 0.00000 -0.00001 -0.00002 -0.00003 2.07640 R120 2.07434 -0.00001 0.00000 0.00000 0.00000 2.07434 R121 2.07665 0.00000 -0.00001 0.00000 -0.00001 2.07665 R122 2.07486 0.00001 0.00001 0.00004 0.00005 2.07490 A1 1.96072 0.00021 0.00062 0.00091 0.00153 1.96225 A2 1.62199 0.00000 0.00054 -0.00094 -0.00040 1.62159 A3 1.74253 0.00017 0.00039 -0.00032 0.00007 1.74260 A4 1.98717 -0.00009 0.00043 0.00031 0.00074 1.98792 A5 1.62598 0.00014 0.00007 0.00098 0.00105 1.62702 A6 1.71752 0.00005 -0.00018 0.00079 0.00061 1.71813 A7 1.80585 0.00033 0.00011 -0.00217 -0.00206 1.80379 A8 2.14287 0.00014 0.00013 0.00015 0.00028 2.14315 A9 2.05153 -0.00019 -0.00013 -0.00038 -0.00051 2.05102 A10 2.08861 0.00005 0.00000 0.00025 0.00025 2.08886 A11 2.07427 -0.00008 -0.00010 -0.00011 -0.00021 2.07405 A12 2.16585 0.00003 0.00006 0.00002 0.00008 2.16593 A13 2.04307 0.00005 0.00004 0.00009 0.00013 2.04320 A14 2.07439 -0.00003 -0.00004 -0.00010 -0.00014 2.07425 A15 2.12068 0.00003 0.00010 0.00000 0.00010 2.12078 A16 2.08804 0.00000 -0.00006 0.00011 0.00005 2.08809 A17 2.10114 -0.00001 -0.00004 -0.00002 -0.00006 2.10108 A18 2.07998 0.00001 0.00001 0.00013 0.00015 2.08012 A19 2.10160 0.00000 0.00003 -0.00010 -0.00007 2.10153 A20 2.09011 0.00007 0.00017 0.00004 0.00020 2.09032 A21 2.12011 -0.00007 -0.00012 -0.00012 -0.00024 2.11987 A22 2.07295 0.00000 -0.00005 0.00008 0.00003 2.07298 A23 2.07489 0.00006 0.00012 0.00006 0.00018 2.07507 A24 2.16881 -0.00003 0.00017 -0.00041 -0.00024 2.16858 A25 2.03826 -0.00004 -0.00027 0.00036 0.00009 2.03835 A26 1.90255 -0.00001 -0.00018 -0.00009 -0.00027 1.90228 A27 1.95557 0.00003 0.00017 -0.00068 -0.00051 1.95506 A28 1.94233 -0.00006 0.00000 0.00040 0.00040 1.94273 A29 1.84882 0.00000 -0.00013 0.00022 0.00009 1.84891 A30 1.87727 0.00003 0.00027 -0.00025 0.00002 1.87729 A31 1.93298 0.00002 -0.00013 0.00040 0.00027 1.93325 A32 1.94613 0.00003 0.00022 -0.00012 0.00010 1.94623 A33 1.91269 -0.00002 -0.00015 0.00021 0.00006 1.91274 A34 1.93487 0.00000 0.00001 -0.00018 -0.00017 1.93469 A35 1.88481 0.00001 -0.00004 0.00032 0.00028 1.88509 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-3.07534 D284 1.11644 0.00004 -0.00024 0.00095 0.00071 1.11715 D285 1.08736 0.00000 -0.00050 0.00109 0.00059 1.08795 D286 -1.00723 0.00000 -0.00031 0.00082 0.00051 -1.00672 D287 -3.09803 0.00000 -0.00043 0.00105 0.00062 -3.09741 D288 3.11032 -0.00003 -0.00055 0.00080 0.00025 3.11056 D289 1.01573 -0.00003 -0.00035 0.00052 0.00017 1.01589 D290 -1.07508 -0.00003 -0.00048 0.00076 0.00027 -1.07480 D291 -1.11127 -0.00003 -0.00066 0.00112 0.00047 -1.11081 D292 3.07834 -0.00005 -0.00081 0.00124 0.00043 3.07877 D293 0.97381 -0.00005 -0.00082 0.00115 0.00033 0.97413 D294 3.13618 0.00002 -0.00070 0.00104 0.00034 3.13652 D295 1.04261 0.00000 -0.00086 0.00115 0.00030 1.04291 D296 -1.06192 0.00000 -0.00087 0.00107 0.00020 -1.06172 D297 1.11184 0.00005 -0.00046 0.00110 0.00064 1.11248 D298 -0.98174 0.00002 -0.00061 0.00121 0.00060 -0.98114 D299 -3.08627 0.00003 -0.00062 0.00113 0.00050 -3.08577 D300 -0.90689 -0.00004 0.00079 -0.00151 -0.00073 -0.90761 D301 -3.00284 -0.00004 0.00080 -0.00163 -0.00083 -3.00367 D302 1.20690 -0.00003 0.00075 -0.00158 -0.00082 1.20608 D303 1.17456 0.00002 0.00107 -0.00128 -0.00021 1.17435 D304 -0.92139 0.00002 0.00108 -0.00140 -0.00032 -0.92170 D305 -2.99484 0.00002 0.00103 -0.00134 -0.00030 -2.99514 D306 -3.07872 0.00002 0.00084 -0.00139 -0.00055 -3.07927 D307 1.10851 0.00002 0.00085 -0.00151 -0.00066 1.10786 D308 -0.96493 0.00002 0.00081 -0.00145 -0.00065 -0.96558 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.049473 0.001800 NO RMS Displacement 0.009237 0.001200 NO Predicted change in Energy=-7.482783D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 08:13:14 2017, MaxMem= 2147483648 cpu: 154.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.96D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.962366 -0.295269 0.860232 2 33 0 -1.933069 0.062421 0.807395 3 32 0 -0.003053 -0.370865 -0.691251 4 6 0 3.412739 -1.576809 0.322791 5 6 0 3.145585 -2.818400 -0.308429 6 6 0 4.223662 -3.589168 -0.768884 7 1 0 4.017435 -4.523884 -1.287236 8 6 0 5.542050 -3.191597 -0.564608 9 1 0 6.364808 -3.801035 -0.935283 10 6 0 5.796033 -2.026063 0.152335 11 1 0 6.823258 -1.735869 0.365762 12 6 0 4.753997 -1.211769 0.618225 13 6 0 1.745188 -3.384149 -0.524797 14 1 0 1.021580 -2.759527 0.010755 15 6 0 1.597365 -4.802012 0.063011 16 1 0 2.235868 -5.524369 -0.462608 17 1 0 0.555611 -5.134846 -0.035875 18 1 0 1.869494 -4.814445 1.126136 19 6 0 1.359033 -3.368096 -2.016496 20 1 0 1.423627 -2.354085 -2.431882 21 1 0 0.329674 -3.727458 -2.150853 22 1 0 2.034909 -4.015934 -2.591981 23 6 0 5.149361 -0.011728 1.478191 24 1 0 4.243727 0.501483 1.809433 25 6 0 5.999553 1.014216 0.706277 26 1 0 6.939402 0.559022 0.364217 27 1 0 6.250570 1.861399 1.358833 28 1 0 5.457905 1.397172 -0.164514 29 6 0 5.875276 -0.476639 2.758870 30 1 0 5.260067 -1.191078 3.321074 31 1 0 6.087802 0.387915 3.403000 32 1 0 6.829307 -0.963899 2.517376 33 6 0 2.677087 1.398347 0.037405 34 6 0 3.031816 1.490995 -1.332153 35 6 0 3.442783 2.735488 -1.835322 36 1 0 3.725069 2.810170 -2.883996 37 6 0 3.496863 3.866441 -1.026476 38 1 0 3.812383 4.822949 -1.440525 39 6 0 3.151538 3.765382 0.319935 40 1 0 3.204215 4.649365 0.950782 41 6 0 2.749007 2.542948 0.874933 42 6 0 3.017561 0.321813 -2.314951 43 1 0 2.617065 -0.559217 -1.810794 44 6 0 4.444890 -0.040167 -2.772174 45 1 0 4.908807 0.804851 -3.299444 46 1 0 4.411092 -0.896846 -3.458792 47 1 0 5.072549 -0.307914 -1.916440 48 6 0 2.112251 0.597981 -3.531575 49 1 0 1.089122 0.833311 -3.214804 50 1 0 2.082956 -0.288234 -4.180474 51 1 0 2.489598 1.440365 -4.126861 52 6 0 2.378160 2.488732 2.357933 53 1 0 2.578126 1.469339 2.715576 54 6 0 0.869651 2.743906 2.552717 55 1 0 0.611384 3.755998 2.218671 56 1 0 0.597181 2.643503 3.612412 57 1 0 0.270168 2.029426 1.975133 58 6 0 3.205829 3.435301 3.245657 59 1 0 4.281853 3.298861 3.077065 60 1 0 2.987319 3.230843 4.301887 61 1 0 2.958508 4.488496 3.055844 62 6 0 -3.062316 1.633902 0.249800 63 6 0 -2.553748 2.756300 -0.451765 64 6 0 -3.455376 3.723370 -0.921380 65 1 0 -3.070167 4.568607 -1.488619 66 6 0 -4.820571 3.631445 -0.665585 67 1 0 -5.504189 4.388428 -1.047027 68 6 0 -5.296922 2.581744 0.114563 69 1 0 -6.354976 2.532353 0.366003 70 6 0 -4.439258 1.581793 0.595493 71 6 0 -1.071080 2.997964 -0.722260 72 1 0 -0.485456 2.268369 -0.152932 73 6 0 -0.617806 4.393290 -0.246108 74 1 0 -1.061499 5.186308 -0.862923 75 1 0 0.474228 4.467066 -0.324024 76 1 0 -0.910816 4.568701 0.796110 77 6 0 -0.720056 2.812393 -2.210064 78 1 0 -0.978971 1.805121 -2.557356 79 1 0 0.356602 2.958808 -2.362955 80 1 0 -1.267841 3.540674 -2.824331 81 6 0 -5.053062 0.537440 1.530053 82 1 0 -4.269916 -0.154228 1.855762 83 6 0 -3.045042 -1.406826 -0.012192 84 6 0 -3.483596 -1.362421 -1.357494 85 6 0 -4.301451 -2.401304 -1.832171 86 1 0 -4.650765 -2.363446 -2.862599 87 6 0 -4.664301 -3.469806 -1.020284 88 1 0 -5.303707 -4.261948 -1.407177 89 6 0 -4.195335 -3.525783 0.291761 90 1 0 -4.469408 -4.371198 0.917682 91 6 0 -3.385619 -2.509771 0.815150 92 6 0 -3.097199 -0.280702 -2.361696 93 1 0 -2.464437 0.453362 -1.862501 94 6 0 -4.320368 0.486108 -2.897332 95 1 0 -5.004939 -0.188330 -3.430139 96 1 0 -3.992881 1.264499 -3.599601 97 1 0 -4.866182 0.967531 -2.079440 98 6 0 -2.269614 -0.877686 -3.518278 99 1 0 -1.380400 -1.397505 -3.136152 100 1 0 -1.941480 -0.078119 -4.196842 101 1 0 -2.862514 -1.598113 -4.097773 102 6 0 -2.834860 -2.642364 2.233966 103 1 0 -2.769521 -1.632073 2.663915 104 6 0 -1.399207 -3.210444 2.179259 105 1 0 -1.414251 -4.225731 1.759333 106 1 0 -0.960069 -3.254106 3.185652 107 1 0 -0.752828 -2.590244 1.544143 108 6 0 -3.707414 -3.474417 3.188892 109 1 0 -4.746845 -3.121062 3.189989 110 1 0 -3.309788 -3.396708 4.209131 111 1 0 -3.705482 -4.538274 2.914988 112 6 0 -6.148807 -0.298676 0.843890 113 1 0 -6.556597 -1.034833 1.549861 114 1 0 -5.750795 -0.834796 -0.023359 115 1 0 -6.974135 0.345473 0.510370 116 6 0 -5.594545 1.212260 2.808586 117 1 0 -4.807354 1.787932 3.312431 118 1 0 -5.973431 0.449470 3.502997 119 1 0 -6.419051 1.897257 2.570771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759857 0.0417217 0.0355494 Leave Link 202 at Sun Oct 8 08:13:15 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10963.6709403202 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3358085353 Hartrees. Nuclear repulsion after empirical dispersion term = 10963.3351317850 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 08:13:15 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.71D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.55D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8718648016 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 08:21:21 2017, MaxMem= 2147483648 cpu: 3627.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 08:21:21 2017, MaxMem= 2147483648 cpu: 4.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000177 -0.000601 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25770399073 Leave Link 401 at Sun Oct 8 08:22:05 2017, MaxMem= 2147483648 cpu: 347.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22566185632 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22566185632 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-04 BMatP= 6.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=4.16D-03 OVMax= 2.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.75D-05 CP: 1.00D+00 E= -8421.22588126710 Delta-E= -0.000219410780 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22588126710 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 6.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-02 0.992D+00 Coeff: 0.780D-02 0.992D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=9.78D-04 DE=-2.19D-04 OVMax= 2.05D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22769845037 Delta-E= -0.001817183263 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22769845037 IErMin= 1 ErrMin= 4.66D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 7.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=9.78D-04 DE=-1.82D-03 OVMax= 7.12D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -8421.22761866432 Delta-E= 0.000079786048 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22769845037 IErMin= 1 ErrMin= 4.66D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 7.63D-05 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: 0.702D+00 0.298D+00 Coeff-En: 0.805D+00 0.195D+00 Coeff: 0.758D+00 0.242D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=2.18D-03 DE= 7.98D-05 OVMax= 6.74D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.90D-06 CP: 1.00D+00 9.24D-01 E= -8421.22771658457 Delta-E= -0.000097920252 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22771658457 IErMin= 3 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 7.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D+00 0.753D-01 0.781D+00 Coeff: 0.143D+00 0.753D-01 0.781D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.71D-04 DE=-9.79D-05 OVMax= 4.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 1.00D+00 9.50D-01 8.42D-01 E= -8421.22770872329 Delta-E= 0.000007861279 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22771658457 IErMin= 3 ErrMin= 2.35D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-02 0.179D-01 0.695D+00 0.279D+00 Coeff: 0.855D-02 0.179D-01 0.695D+00 0.279D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=6.69D-04 DE= 7.86D-06 OVMax= 3.72D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 9.49D-01 9.94D-01 2.13D-01 E= -8421.22771771972 Delta-E= -0.000008996431 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22771771972 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-02 0.726D-02 0.462D+00 0.214D+00 0.322D+00 Coeff: -0.511D-02 0.726D-02 0.462D+00 0.214D+00 0.322D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.14D-04 DE=-9.00D-06 OVMax= 6.99D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 9.52D-01 9.66D-01 3.20D-01 6.21D-01 E= -8421.22771819700 Delta-E= -0.000000477274 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22771819700 IErMin= 6 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.249D-02 0.226D+00 0.109D+00 0.206D+00 0.460D+00 Coeff: -0.382D-02 0.249D-02 0.226D+00 0.109D+00 0.206D+00 0.460D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.02D-05 DE=-4.77D-07 OVMax= 9.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 9.52D-01 9.74D-01 3.11D-01 6.45D-01 CP: 8.40D-01 E= -8421.22771821194 Delta-E= -0.000000014948 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22771821194 IErMin= 7 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 6.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02-0.213D-03 0.570D-01 0.296D-01 0.734D-01 0.328D+00 Coeff-Com: 0.514D+00 Coeff: -0.161D-02-0.213D-03 0.570D-01 0.296D-01 0.734D-01 0.328D+00 Coeff: 0.514D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=7.79D-06 DE=-1.49D-08 OVMax= 2.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 9.52D-01 9.73D-01 3.13D-01 6.42D-01 CP: 9.08D-01 8.93D-01 E= -8421.22771821503 Delta-E= -0.000000003089 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22771821503 IErMin= 8 ErrMin= 5.04D-07 ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-03-0.586D-03 0.749D-02 0.498D-02 0.220D-01 0.165D+00 Coeff-Com: 0.373D+00 0.429D+00 Coeff: -0.639D-03-0.586D-03 0.749D-02 0.498D-02 0.220D-01 0.165D+00 Coeff: 0.373D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=3.62D-06 DE=-3.09D-09 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.52D-01 9.73D-01 3.13D-01 6.54D-01 CP: 9.15D-01 9.42D-01 8.76D-01 E= -8421.22771821528 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22771821528 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-04-0.369D-03-0.728D-02-0.281D-02 0.526D-03 0.559D-01 Coeff-Com: 0.173D+00 0.314D+00 0.468D+00 Coeff: -0.981D-04-0.369D-03-0.728D-02-0.281D-02 0.526D-03 0.559D-01 Coeff: 0.173D+00 0.314D+00 0.468D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.83D-06 DE=-2.47D-10 OVMax= 3.94D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.83D-09 CP: 1.00D+00 9.52D-01 9.74D-01 3.13D-01 6.57D-01 CP: 9.26D-01 9.63D-01 9.46D-01 8.36D-01 E= -8421.22771821663 Delta-E= -0.000000001346 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -8421.22771821663 IErMin=10 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 6.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-04-0.102D-03-0.653D-02-0.286D-02-0.430D-02 0.340D-02 Coeff-Com: 0.376D-01 0.120D+00 0.323D+00 0.530D+00 Coeff: 0.625D-04-0.102D-03-0.653D-02-0.286D-02-0.430D-02 0.340D-02 Coeff: 0.376D-01 0.120D+00 0.323D+00 0.530D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=9.76D-07 DE=-1.35D-09 OVMax= 2.72D-06 SCF Done: E(UB97D) = -8421.22771822 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403769752897D+03 PE=-4.193383347315D+04 EE= 1.414550087025D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 08:36:27 2017, MaxMem= 2147483648 cpu: 6600.5 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 08:36:32 2017, MaxMem= 2147483648 cpu: 31.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 08:36:32 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 08:39:12 2017, MaxMem= 2147483648 cpu: 1128.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.27687874D-01 2.95831971D-02-8.58294788D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000131818 -0.000013638 0.000008372 2 33 0.000023933 -0.000003616 -0.000059452 3 32 0.000060891 -0.000098629 0.000142844 4 6 -0.000000353 -0.000017291 -0.000014408 5 6 0.000041865 0.000012956 -0.000045736 6 6 -0.000005476 -0.000006173 0.000034325 7 1 -0.000007654 0.000012448 0.000007700 8 6 0.000002308 -0.000010953 -0.000004489 9 1 0.000007596 0.000015774 -0.000003505 10 6 -0.000043782 0.000007623 -0.000003160 11 1 0.000001314 -0.000008478 0.000013955 12 6 0.000099478 0.000028508 -0.000003841 13 6 -0.000002598 0.000017965 -0.000010535 14 1 -0.000008123 0.000015892 0.000002566 15 6 -0.000014982 -0.000014805 -0.000024685 16 1 0.000008904 0.000009420 0.000005288 17 1 -0.000002314 0.000002784 0.000000174 18 1 0.000020540 0.000009305 0.000013002 19 6 0.000010140 -0.000036424 -0.000008381 20 1 -0.000009869 0.000021624 0.000039506 21 1 0.000016628 -0.000000181 0.000015469 22 1 0.000013560 -0.000002131 0.000007248 23 6 -0.000050234 -0.000082022 -0.000046389 24 1 -0.000039368 0.000026652 0.000010642 25 6 -0.000034017 -0.000008601 0.000008024 26 1 0.000028289 0.000019694 -0.000005252 27 1 0.000025286 0.000016776 0.000010549 28 1 -0.000006648 0.000009768 -0.000012964 29 6 0.000004047 0.000014365 0.000021853 30 1 -0.000001871 0.000009681 0.000001064 31 1 0.000007062 -0.000003693 -0.000002033 32 1 -0.000007432 0.000015860 -0.000008013 33 6 0.000106258 0.000068526 -0.000108610 34 6 0.000001392 -0.000023878 0.000001202 35 6 -0.000020375 -0.000033051 -0.000021964 36 1 -0.000031213 0.000016169 -0.000005974 37 6 0.000070806 0.000025356 0.000008801 38 1 -0.000007435 0.000002670 -0.000002092 39 6 0.000059806 0.000052656 -0.000062474 40 1 -0.000021577 -0.000009343 -0.000111019 41 6 -0.000132296 0.000029487 0.000015985 42 6 -0.000039598 0.000017190 -0.000002469 43 1 -0.000024477 -0.000066774 0.000025231 44 6 0.000025493 0.000000515 -0.000002985 45 1 -0.000001301 -0.000000793 -0.000002818 46 1 -0.000000703 0.000007523 -0.000009199 47 1 -0.000001845 0.000017683 0.000006750 48 6 0.000004283 0.000011897 -0.000015420 49 1 0.000013249 -0.000009815 -0.000004179 50 1 0.000022317 -0.000000617 -0.000009821 51 1 -0.000014608 -0.000001926 0.000002918 52 6 0.000119974 -0.000089473 0.000085371 53 1 0.000065812 -0.000140101 0.000050991 54 6 -0.000271645 0.000032129 -0.000012968 55 1 -0.000066467 0.000050877 0.000018413 56 1 0.000020756 0.000029794 0.000027274 57 1 -0.000057836 0.000121044 -0.000115967 58 6 0.000005283 0.000015671 0.000044835 59 1 -0.000039394 -0.000026901 -0.000015902 60 1 0.000010699 -0.000023885 0.000011625 61 1 -0.000058046 0.000056843 0.000141066 62 6 -0.000067211 -0.000007623 0.000050224 63 6 -0.000028149 -0.000090907 -0.000044018 64 6 -0.000011336 0.000028206 0.000015508 65 1 -0.000004466 -0.000014643 0.000003923 66 6 0.000017505 0.000002847 -0.000002504 67 1 -0.000008198 -0.000009693 -0.000001918 68 6 -0.000002337 -0.000002467 -0.000012132 69 1 0.000004002 0.000004376 -0.000006440 70 6 -0.000015416 -0.000025204 0.000046600 71 6 0.000039744 0.000005097 0.000112890 72 1 -0.000030505 0.000054142 -0.000063819 73 6 0.000092883 0.000044608 -0.000082639 74 1 -0.000036725 -0.000027384 0.000000945 75 1 -0.000047699 -0.000008874 0.000003345 76 1 0.000030602 0.000060334 -0.000041770 77 6 -0.000025613 0.000031950 -0.000043747 78 1 0.000024427 0.000027559 -0.000003194 79 1 -0.000007683 -0.000018355 0.000014898 80 1 0.000014934 0.000003170 -0.000005955 81 6 0.000004970 0.000067291 -0.000055687 82 1 -0.000002403 -0.000022233 -0.000001574 83 6 -0.000022899 -0.000023265 0.000075258 84 6 0.000081503 -0.000001098 -0.000098000 85 6 -0.000010832 -0.000055793 -0.000009583 86 1 0.000006106 -0.000001557 -0.000001257 87 6 -0.000015640 0.000004520 0.000055597 88 1 0.000000721 -0.000004852 -0.000004463 89 6 0.000009641 0.000022133 -0.000037612 90 1 0.000001551 -0.000008881 0.000015882 91 6 -0.000029003 -0.000055818 0.000038370 92 6 -0.000091974 0.000029664 0.000027063 93 1 0.000007435 -0.000006448 -0.000004807 94 6 0.000028231 0.000009010 -0.000030795 95 1 0.000005293 -0.000000200 0.000007250 96 1 -0.000008421 -0.000003053 0.000002401 97 1 -0.000001289 -0.000012019 0.000003694 98 6 0.000029426 0.000012333 -0.000001056 99 1 -0.000010359 0.000000735 0.000003598 100 1 -0.000003078 -0.000003380 -0.000004985 101 1 0.000010091 0.000001250 0.000002538 102 6 0.000078105 0.000042312 0.000011932 103 1 -0.000015470 -0.000006360 0.000005627 104 6 -0.000022027 0.000017614 -0.000016327 105 1 0.000012941 -0.000007822 0.000012607 106 1 -0.000022176 -0.000006633 -0.000001298 107 1 0.000021182 -0.000029381 -0.000019129 108 6 -0.000006507 0.000000434 -0.000004653 109 1 0.000001616 -0.000011067 -0.000016768 110 1 -0.000009613 -0.000008256 -0.000012129 111 1 0.000012247 -0.000000514 0.000031353 112 6 -0.000013109 -0.000021345 0.000010036 113 1 0.000011048 -0.000009785 0.000007776 114 1 0.000013243 -0.000006989 -0.000003387 115 1 0.000008533 -0.000010849 0.000003289 116 6 0.000002027 -0.000023941 0.000041696 117 1 0.000002891 -0.000009358 -0.000002084 118 1 -0.000004363 -0.000002675 -0.000002773 119 1 -0.000004646 -0.000000791 0.000005861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271645 RMS 0.000039303 Leave Link 716 at Sun Oct 8 08:39:12 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502755 RMS 0.000069510 Search for a local minimum. Step number 87 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69510D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 DE= -2.49D-06 DEPred=-7.48D-06 R= 3.32D-01 Trust test= 3.32D-01 RLast= 2.83D-02 DXMaxT set to 3.36D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 1 ITU= -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 0 ITU= -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 -1 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00119 0.00208 0.00224 0.00225 0.00229 Eigenvalues --- 0.00232 0.00235 0.00235 0.00239 0.00246 Eigenvalues --- 0.00255 0.00259 0.00269 0.00276 0.00298 Eigenvalues --- 0.00304 0.00360 0.00502 0.00718 0.00790 Eigenvalues --- 0.00881 0.00921 0.01034 0.01088 0.01225 Eigenvalues --- 0.01257 0.01291 0.01372 0.01388 0.01421 Eigenvalues --- 0.01465 0.01538 0.01712 0.01917 0.02049 Eigenvalues --- 0.02073 0.02104 0.02109 0.02117 0.02122 Eigenvalues --- 0.02123 0.02135 0.02152 0.02158 0.02163 Eigenvalues --- 0.02168 0.02179 0.02187 0.02191 0.02195 Eigenvalues --- 0.02210 0.02223 0.02451 0.02492 0.02526 Eigenvalues --- 0.02637 0.02711 0.03212 0.03584 0.03637 Eigenvalues --- 0.03734 0.03770 0.03808 0.03990 0.04009 Eigenvalues --- 0.04051 0.04138 0.04265 0.04672 0.04799 Eigenvalues --- 0.04865 0.04886 0.04963 0.04975 0.05040 Eigenvalues --- 0.05116 0.05187 0.05220 0.05321 0.05334 Eigenvalues --- 0.05368 0.05379 0.05408 0.05416 0.05432 Eigenvalues --- 0.05442 0.05446 0.05448 0.05455 0.05457 Eigenvalues --- 0.05469 0.05473 0.05482 0.05502 0.05519 Eigenvalues --- 0.05530 0.05537 0.05540 0.05547 0.05550 Eigenvalues --- 0.05561 0.05573 0.05575 0.05578 0.05590 Eigenvalues --- 0.05597 0.05607 0.05614 0.05628 0.05642 Eigenvalues --- 0.05677 0.05710 0.05778 0.05844 0.05879 Eigenvalues --- 0.06038 0.06128 0.06427 0.06529 0.07718 Eigenvalues --- 0.08137 0.09145 0.09437 0.10749 0.12246 Eigenvalues --- 0.12654 0.13219 0.14188 0.14574 0.14940 Eigenvalues --- 0.15231 0.15301 0.15438 0.15544 0.15587 Eigenvalues --- 0.15769 0.15852 0.15918 0.15948 0.15957 Eigenvalues --- 0.15970 0.15980 0.15985 0.15987 0.15992 Eigenvalues --- 0.15994 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16003 0.16004 Eigenvalues --- 0.16006 0.16006 0.16008 0.16010 0.16012 Eigenvalues --- 0.16015 0.16022 0.16025 0.16031 0.16033 Eigenvalues --- 0.16040 0.16044 0.16049 0.16056 0.16069 Eigenvalues --- 0.16075 0.16095 0.16103 0.16120 0.16134 Eigenvalues --- 0.16137 0.16158 0.16196 0.16239 0.16272 Eigenvalues --- 0.16341 0.16361 0.16515 0.16560 0.16611 Eigenvalues --- 0.16969 0.17086 0.17350 0.17386 0.17897 Eigenvalues --- 0.18064 0.18282 0.18520 0.18711 0.18837 Eigenvalues --- 0.19110 0.19331 0.19826 0.20068 0.20729 Eigenvalues --- 0.21212 0.21895 0.22060 0.22177 0.22195 Eigenvalues --- 0.22264 0.23136 0.23517 0.23607 0.23738 Eigenvalues --- 0.24177 0.24662 0.24833 0.24893 0.25127 Eigenvalues --- 0.25248 0.25732 0.26477 0.27315 0.27693 Eigenvalues --- 0.28035 0.28170 0.28216 0.28255 0.28310 Eigenvalues --- 0.28337 0.28396 0.28433 0.28458 0.28486 Eigenvalues --- 0.28565 0.28609 0.28702 0.28846 0.28927 Eigenvalues --- 0.29085 0.29686 0.29740 0.29851 0.30150 Eigenvalues --- 0.30882 0.31089 0.31395 0.31904 0.32541 Eigenvalues --- 0.33496 0.33630 0.33679 0.33767 0.33775 Eigenvalues --- 0.33788 0.33790 0.33793 0.33804 0.33806 Eigenvalues --- 0.33814 0.33819 0.33823 0.33833 0.33839 Eigenvalues --- 0.33847 0.33853 0.33873 0.33878 0.33883 Eigenvalues --- 0.33888 0.33895 0.33903 0.33908 0.33916 Eigenvalues --- 0.33921 0.33921 0.33928 0.33931 0.33939 Eigenvalues --- 0.33955 0.33960 0.33996 0.34015 0.34029 Eigenvalues --- 0.34042 0.34046 0.34069 0.34098 0.34116 Eigenvalues --- 0.34122 0.34233 0.34258 0.34288 0.34314 Eigenvalues --- 0.34360 0.34455 0.34475 0.34491 0.34564 Eigenvalues --- 0.34670 0.34746 0.34795 0.34906 0.34916 Eigenvalues --- 0.34919 0.34920 0.34923 0.34976 0.34994 Eigenvalues --- 0.35014 0.35041 0.35097 0.35137 0.35175 Eigenvalues --- 0.35348 0.35569 0.36042 0.36527 0.37082 Eigenvalues --- 0.37876 0.38560 0.39419 0.40021 0.40452 Eigenvalues --- 0.42413 0.42989 0.43155 0.43703 0.44623 Eigenvalues --- 0.45159 0.45206 0.45274 0.45512 0.45559 Eigenvalues --- 0.45595 0.45736 0.46411 0.46650 0.46684 Eigenvalues --- 0.46789 0.47150 0.48621 0.54721 0.63858 Eigenvalues --- 0.72159 0.78021 0.90959 1.08544 1.12685 Eigenvalues --- 1.79620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-5.33367264D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.98D-05 SmlDif= 1.00D-05 RMS Error= 0.1997251726D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00794 -0.20206 0.37014 -0.57806 0.40203 Iteration 1 RMS(Cart)= 0.00232356 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ITry= 1 IFail=0 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 3.36D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73401 0.00005 -0.00001 -0.00015 -0.00017 4.73385 R2 3.79584 -0.00005 0.00014 -0.00013 0.00001 3.79585 R3 3.80591 -0.00004 0.00027 -0.00021 0.00006 3.80597 R4 4.68966 -0.00012 -0.00025 -0.00063 -0.00089 4.68877 R5 3.80566 -0.00006 0.00006 -0.00036 -0.00030 3.80536 R6 3.81092 -0.00004 0.00005 -0.00038 -0.00032 3.81060 R7 2.68005 -0.00001 0.00004 0.00006 0.00010 2.68016 R8 2.68548 -0.00001 0.00001 -0.00004 -0.00002 2.68545 R9 2.65125 0.00001 0.00000 0.00001 0.00001 2.65126 R10 2.88330 -0.00001 0.00004 -0.00007 -0.00004 2.88326 R11 2.05703 0.00000 -0.00001 0.00001 0.00000 2.05704 R12 2.63068 0.00001 0.00000 0.00001 0.00000 2.63069 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.63004 0.00000 -0.00002 -0.00004 -0.00006 2.62998 R15 2.05707 0.00001 0.00000 0.00004 0.00003 2.05711 R16 2.64964 0.00001 0.00001 0.00004 0.00005 2.64969 R17 2.88822 0.00002 0.00005 -0.00003 0.00001 2.88824 R18 2.07059 -0.00001 -0.00001 -0.00003 -0.00004 2.07055 R19 2.91392 -0.00001 0.00001 -0.00003 -0.00002 2.91390 R20 2.91198 -0.00005 0.00000 -0.00013 -0.00013 2.91185 R21 2.07505 0.00000 0.00000 -0.00003 -0.00003 2.07502 R22 2.07509 0.00000 -0.00001 0.00000 -0.00001 2.07508 R23 2.07392 0.00001 0.00000 0.00003 0.00003 2.07395 R24 2.07434 -0.00003 -0.00004 -0.00006 -0.00010 2.07424 R25 2.07593 0.00001 -0.00001 0.00002 0.00001 2.07593 R26 2.07671 -0.00001 0.00000 -0.00003 -0.00002 2.07669 R27 2.06429 -0.00004 0.00002 -0.00014 -0.00012 2.06416 R28 2.90996 -0.00003 0.00001 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0.00057 0.00044 1.12100 D231 1.08457 -0.00001 -0.00012 0.00047 0.00035 1.08492 D232 -1.01546 -0.00001 -0.00010 0.00042 0.00032 -1.01514 D233 -3.10127 -0.00001 -0.00008 0.00043 0.00035 -3.10092 D234 3.11641 0.00001 -0.00002 0.00049 0.00048 3.11689 D235 1.01638 0.00001 0.00000 0.00045 0.00045 1.01683 D236 -1.06943 0.00001 0.00002 0.00046 0.00048 -1.06896 D237 -3.09579 0.00000 -0.00031 0.00082 0.00052 -3.09527 D238 0.08104 0.00003 -0.00012 0.00113 0.00101 0.08205 D239 0.04377 0.00002 0.00012 0.00001 0.00013 0.04390 D240 -3.06259 0.00006 0.00031 0.00032 0.00062 -3.06197 D241 3.10372 0.00000 0.00050 -0.00100 -0.00050 3.10323 D242 -0.08957 -0.00001 0.00058 -0.00176 -0.00117 -0.09074 D243 -0.03593 -0.00002 0.00010 -0.00023 -0.00013 -0.03606 D244 3.05396 -0.00004 0.00018 -0.00098 -0.00080 3.05316 D245 3.12813 0.00000 -0.00008 0.00014 0.00005 3.12818 D246 -0.01887 -0.00001 -0.00022 0.00019 -0.00003 -0.01890 D247 -0.04589 -0.00003 -0.00026 -0.00015 -0.00041 -0.04630 D248 3.09030 -0.00004 -0.00040 -0.00009 -0.00049 3.08981 D249 -0.03147 -0.00001 0.00044 -0.00113 -0.00069 -0.03216 D250 -2.08737 -0.00003 0.00052 -0.00106 -0.00054 -2.08791 D251 2.01764 0.00000 0.00031 -0.00086 -0.00055 2.01710 D252 -3.13842 0.00002 0.00063 -0.00083 -0.00020 -3.13862 D253 1.08886 0.00001 0.00071 -0.00076 -0.00005 1.08881 D254 -1.08931 0.00003 0.00050 -0.00056 -0.00006 -1.08937 D255 3.13588 0.00001 0.00010 0.00006 0.00016 3.13604 D256 -0.01398 0.00000 0.00011 -0.00018 -0.00007 -0.01405 D257 -0.01117 0.00000 -0.00005 0.00012 0.00008 -0.01109 D258 3.12216 -0.00002 -0.00003 -0.00012 -0.00015 3.12201 D259 -3.12520 0.00001 0.00000 0.00014 0.00014 -3.12505 D260 0.02229 0.00001 0.00012 -0.00005 0.00007 0.02236 D261 0.00814 0.00000 0.00001 -0.00010 -0.00008 0.00806 D262 -3.12756 0.00000 0.00013 -0.00029 -0.00016 -3.12772 D263 0.00257 0.00000 -0.00022 0.00025 0.00003 0.00260 D264 -3.08835 0.00002 -0.00030 0.00098 0.00068 -3.08767 D265 -3.13311 0.00000 -0.00010 0.00006 -0.00005 -3.13316 D266 0.05916 0.00002 -0.00018 0.00078 0.00060 0.05976 D267 0.62480 0.00000 -0.00099 0.00217 0.00117 0.62598 D268 -1.40553 0.00004 -0.00087 0.00234 0.00147 -1.40405 D269 2.69692 0.00001 -0.00103 0.00239 0.00135 2.69827 D270 -2.56877 -0.00002 -0.00092 0.00142 0.00050 -2.56827 D271 1.68409 0.00002 -0.00079 0.00159 0.00080 1.68489 D272 -0.49665 -0.00001 -0.00096 0.00164 0.00068 -0.49597 D273 -1.07584 0.00002 0.00064 0.00067 0.00132 -1.07452 D274 3.12272 0.00001 0.00058 0.00066 0.00124 3.12396 D275 1.03478 0.00002 0.00062 0.00068 0.00130 1.03609 D276 3.12797 0.00000 0.00074 0.00074 0.00147 3.12945 D277 1.04334 0.00000 0.00067 0.00072 0.00140 1.04474 D278 -1.04459 0.00000 0.00071 0.00075 0.00146 -1.04313 D279 1.10050 -0.00001 0.00075 0.00059 0.00134 1.10185 D280 -0.98412 -0.00001 0.00069 0.00058 0.00126 -0.98286 D281 -3.07206 0.00000 0.00073 0.00060 0.00133 -3.07073 D282 -0.98067 0.00000 0.00003 0.00001 0.00005 -0.98062 D283 -3.07534 0.00000 0.00012 -0.00001 0.00011 -3.07523 D284 1.11715 0.00000 0.00007 0.00002 0.00009 1.11724 D285 1.08795 0.00000 -0.00010 0.00017 0.00007 1.08802 D286 -1.00672 0.00000 0.00000 0.00014 0.00014 -1.00658 D287 -3.09741 0.00000 -0.00006 0.00017 0.00011 -3.09730 D288 3.11056 0.00000 -0.00012 0.00022 0.00010 3.11066 D289 1.01589 0.00000 -0.00002 0.00019 0.00017 1.01606 D290 -1.07480 0.00000 -0.00008 0.00022 0.00014 -1.07466 D291 -1.11081 -0.00002 -0.00011 -0.00077 -0.00088 -1.11169 D292 3.07877 -0.00003 -0.00017 -0.00092 -0.00110 3.07767 D293 0.97413 -0.00003 -0.00010 -0.00095 -0.00106 0.97308 D294 3.13652 0.00002 0.00004 -0.00078 -0.00074 3.13578 D295 1.04291 0.00000 -0.00003 -0.00093 -0.00095 1.04195 D296 -1.06172 0.00000 0.00004 -0.00095 -0.00091 -1.06264 D297 1.11248 0.00001 0.00004 -0.00092 -0.00088 1.11160 D298 -0.98114 0.00000 -0.00002 -0.00107 -0.00109 -0.98223 D299 -3.08577 0.00000 0.00005 -0.00110 -0.00105 -3.08682 D300 -0.90761 -0.00002 0.00016 -0.00057 -0.00042 -0.90803 D301 -3.00367 -0.00002 0.00019 -0.00054 -0.00035 -3.00402 D302 1.20608 -0.00002 0.00017 -0.00058 -0.00041 1.20567 D303 1.17435 0.00000 0.00011 -0.00030 -0.00019 1.17417 D304 -0.92170 0.00001 0.00014 -0.00026 -0.00012 -0.92183 D305 -2.99514 0.00001 0.00012 -0.00030 -0.00018 -2.99532 D306 -3.07927 0.00002 0.00011 -0.00025 -0.00014 -3.07941 D307 1.10786 0.00002 0.00014 -0.00022 -0.00008 1.10778 D308 -0.96558 0.00002 0.00012 -0.00026 -0.00014 -0.96572 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.022514 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-5.299314D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 08:39:39 2017, MaxMem= 2147483648 cpu: 182.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.62D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.962763 -0.294813 0.859985 2 33 0 -1.933301 0.062484 0.807343 3 32 0 -0.003144 -0.369242 -0.690795 4 6 0 3.412694 -1.576574 0.321866 5 6 0 3.145232 -2.818085 -0.309501 6 6 0 4.223195 -3.589106 -0.769813 7 1 0 4.016847 -4.523819 -1.288124 8 6 0 5.541703 -3.191979 -0.565431 9 1 0 6.364239 -3.801772 -0.936014 10 6 0 5.795967 -2.026685 0.151745 11 1 0 6.823199 -1.736828 0.365686 12 6 0 4.754049 -1.212164 0.617576 13 6 0 1.744751 -3.383658 -0.525643 14 1 0 1.021573 -2.759636 0.011148 15 6 0 1.597065 -4.802172 0.060597 16 1 0 2.236478 -5.523781 -0.464908 17 1 0 0.555596 -5.135422 -0.039807 18 1 0 1.867834 -4.815491 1.124072 19 6 0 1.357553 -3.365634 -2.016977 20 1 0 1.423141 -2.351270 -2.431203 21 1 0 0.327623 -3.723557 -2.150839 22 1 0 2.032214 -4.013654 -2.593660 23 6 0 5.150149 -0.012855 1.478237 24 1 0 4.244885 0.500165 1.810565 25 6 0 5.999954 1.013617 0.706728 26 1 0 6.939588 0.558614 0.363951 27 1 0 6.250966 1.860395 1.359798 28 1 0 5.457948 1.397146 -0.163578 29 6 0 5.876588 -0.478993 2.758190 30 1 0 5.261339 -1.193530 3.320241 31 1 0 6.089902 0.385017 3.402803 32 1 0 6.830222 -0.966615 2.515797 33 6 0 2.677507 1.398890 0.037279 34 6 0 3.032479 1.492114 -1.332161 35 6 0 3.443044 2.736902 -1.835012 36 1 0 3.725741 2.811875 -2.883559 37 6 0 3.495745 3.867686 -1.025929 38 1 0 3.810525 4.824568 -1.439688 39 6 0 3.150660 3.765974 0.320507 40 1 0 3.202869 4.649983 0.951274 41 6 0 2.749733 2.543037 0.875547 42 6 0 3.018411 0.323234 -2.315269 43 1 0 2.618152 -0.557746 -1.811000 44 6 0 4.445695 -0.038569 -2.772676 45 1 0 4.910023 0.807047 -3.298630 46 1 0 4.411789 -0.894268 -3.460524 47 1 0 5.072997 -0.307785 -1.917121 48 6 0 2.112935 0.599705 -3.531757 49 1 0 1.090136 0.836220 -3.214841 50 1 0 2.082531 -0.286599 -4.180478 51 1 0 2.491094 1.441537 -4.127296 52 6 0 2.379796 2.487383 2.358982 53 1 0 2.584025 1.468819 2.716347 54 6 0 0.870466 2.735208 2.553949 55 1 0 0.608063 3.747373 2.223388 56 1 0 0.597492 2.629702 3.613048 57 1 0 0.274354 2.020416 1.973107 58 6 0 3.203562 3.436785 3.247477 59 1 0 4.280162 3.306201 3.077578 60 1 0 2.987334 3.229390 4.303605 61 1 0 2.950588 4.489050 3.060084 62 6 0 -3.062793 1.633742 0.250192 63 6 0 -2.554236 2.756253 -0.451155 64 6 0 -3.455806 3.723215 -0.921002 65 1 0 -3.070437 4.568668 -1.487829 66 6 0 -4.821127 3.630868 -0.666018 67 1 0 -5.504696 4.387735 -1.047770 68 6 0 -5.297594 2.580975 0.113819 69 1 0 -6.355787 2.531222 0.364623 70 6 0 -4.439902 1.581310 0.595326 71 6 0 -1.071612 2.997935 -0.720780 72 1 0 -0.486034 2.268919 -0.150648 73 6 0 -0.618985 4.393494 -0.245152 74 1 0 -1.060160 5.186311 -0.864036 75 1 0 0.473369 4.466392 -0.319714 76 1 0 -0.915076 4.569966 0.796018 77 6 0 -0.719768 2.811669 -2.208370 78 1 0 -0.976372 1.803511 -2.554883 79 1 0 0.356608 2.960601 -2.360804 80 1 0 -1.269070 3.538130 -2.823472 81 6 0 -5.054076 0.536877 1.529585 82 1 0 -4.271248 -0.155290 1.854861 83 6 0 -3.044989 -1.406864 -0.012026 84 6 0 -3.483902 -1.362408 -1.357278 85 6 0 -4.302090 -2.401090 -1.831679 86 1 0 -4.651675 -2.363310 -2.862026 87 6 0 -4.664908 -3.469490 -1.019570 88 1 0 -5.304479 -4.261558 -1.406345 89 6 0 -4.195539 -3.525602 0.292302 90 1 0 -4.469445 -4.370968 0.918388 91 6 0 -3.385446 -2.509733 0.815420 92 6 0 -3.096904 -0.281093 -2.361565 93 1 0 -2.464087 0.452866 -1.862290 94 6 0 -4.319798 0.486045 -2.897535 95 1 0 -5.005170 -0.188514 -3.429155 96 1 0 -3.992018 1.263355 -3.600867 97 1 0 -4.864771 0.968872 -2.079875 98 6 0 -2.269316 -0.878540 -3.517883 99 1 0 -1.380383 -1.398654 -3.135435 100 1 0 -1.940652 -0.079191 -4.196467 101 1 0 -2.862352 -1.598777 -4.097454 102 6 0 -2.833625 -2.643032 2.233674 103 1 0 -2.768407 -1.633060 2.664392 104 6 0 -1.397587 -3.210017 2.176838 105 1 0 -1.412477 -4.225238 1.756797 106 1 0 -0.956588 -3.253414 3.182441 107 1 0 -0.752933 -2.589084 1.540664 108 6 0 -3.704852 -3.476315 3.188637 109 1 0 -4.744373 -3.123202 3.190937 110 1 0 -3.306185 -3.399282 4.208504 111 1 0 -3.702915 -4.539965 2.913925 112 6 0 -6.150567 -0.298193 0.843397 113 1 0 -6.558465 -1.034562 1.549085 114 1 0 -5.753323 -0.833900 -0.024469 115 1 0 -6.975708 0.346681 0.510814 116 6 0 -5.594797 1.211502 2.808617 117 1 0 -4.807247 1.786844 3.312279 118 1 0 -5.973551 0.448565 3.502934 119 1 0 -6.419244 1.896779 2.571403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759946 0.0417190 0.0355487 Leave Link 202 at Sun Oct 8 08:39:40 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10963.8814221062 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3358183687 Hartrees. Nuclear repulsion after empirical dispersion term = 10963.5456037375 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 08:39:40 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.54D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8720735450 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 08:47:31 2017, MaxMem= 2147483648 cpu: 3728.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 08:47:32 2017, MaxMem= 2147483648 cpu: 6.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000015 -0.000026 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25771427449 Leave Link 401 at Sun Oct 8 08:48:23 2017, MaxMem= 2147483648 cpu: 384.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22585646700 DIIS: error= 7.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22585646700 IErMin= 1 ErrMin= 7.76D-05 ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.78D-03 OVMax= 1.77D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -8421.22589622447 Delta-E= -0.000039757473 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22589622447 IErMin= 2 ErrMin= 9.74D-06 ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01 0.984D+00 Coeff: 0.160D-01 0.984D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.42D-04 DE=-3.98D-05 OVMax= 1.47D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22771242524 Delta-E= -0.001816200773 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22771242524 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.42D-04 DE=-1.82D-03 OVMax= 5.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -8421.22770023225 Delta-E= 0.000012192995 Rises=F Damp=F DIIS: error= 7.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22771242524 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 7.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D+00 0.423D+00 Coeff: 0.577D+00 0.423D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=1.81D-03 DE= 1.22D-05 OVMax= 9.98D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 9.56D-01 E= -8421.22769861903 Delta-E= 0.000001613222 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -8421.22771242524 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 8.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-01 0.486D+00 0.460D+00 Coeff: 0.542D-01 0.486D+00 0.460D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.12D-03 DE= 1.61D-06 OVMax= 6.97D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 9.98D-01 4.34D-01 E= -8421.22771974531 Delta-E= -0.000021126289 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22771974531 IErMin= 4 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.361D+00 0.373D+00 0.270D+00 Coeff: -0.322D-02 0.361D+00 0.373D+00 0.270D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.90D-04 DE=-2.11D-05 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.00D+00 5.20D-01 3.35D-01 E= -8421.22772365800 Delta-E= -0.000003912690 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772365800 IErMin= 5 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.218D+00 0.226D+00 0.184D+00 0.376D+00 Coeff: -0.547D-02 0.218D+00 0.226D+00 0.184D+00 0.376D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.52D-05 DE=-3.91D-06 OVMax= 2.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.00D+00 5.05D-01 3.71D-01 8.16D-01 E= -8421.22772375181 Delta-E= -0.000000093805 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772375181 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.670D-01 0.691D-01 0.608D-01 0.250D+00 0.556D+00 Coeff: -0.272D-02 0.670D-01 0.691D-01 0.608D-01 0.250D+00 0.556D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=1.66D-05 DE=-9.38D-08 OVMax= 4.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.00D+00 5.09D-01 3.66D-01 8.48D-01 CP: 8.54D-01 E= -8421.22772376012 Delta-E= -0.000000008309 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22772376012 IErMin= 7 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-03 0.992D-02 0.101D-01 0.110D-01 0.111D+00 0.386D+00 Coeff-Com: 0.473D+00 Coeff: -0.972D-03 0.992D-02 0.101D-01 0.110D-01 0.111D+00 0.386D+00 Coeff: 0.473D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=5.20D-06 DE=-8.31D-09 OVMax= 1.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.58D-08 CP: 1.00D+00 1.00D+00 5.09D-01 3.68D-01 8.62D-01 CP: 8.78D-01 9.03D-01 E= -8421.22772376185 Delta-E= -0.000000001735 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22772376185 IErMin= 8 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03-0.179D-02-0.192D-02-0.163D-03 0.444D-01 0.194D+00 Coeff-Com: 0.325D+00 0.441D+00 Coeff: -0.328D-03-0.179D-02-0.192D-02-0.163D-03 0.444D-01 0.194D+00 Coeff: 0.325D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.64D-06 DE=-1.74D-09 OVMax= 7.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.00D+00 5.09D-01 3.69D-01 8.70D-01 CP: 8.92D-01 9.47D-01 9.04D-01 E= -8421.22772376260 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.22772376260 IErMin= 9 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04-0.366D-02-0.385D-02-0.269D-02 0.461D-02 0.487D-01 Coeff-Com: 0.125D+00 0.336D+00 0.495D+00 Coeff: -0.206D-04-0.366D-02-0.385D-02-0.269D-02 0.461D-02 0.487D-01 Coeff: 0.125D+00 0.336D+00 0.495D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=2.51D-06 DE=-7.42D-10 OVMax= 2.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 1.00D+00 1.00D+00 5.09D-01 3.70D-01 8.74D-01 CP: 9.04D-01 9.71D-01 9.50D-01 7.93D-01 E= -8421.22772376197 Delta-E= 0.000000000629 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.22772376260 IErMin=10 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-04-0.256D-02-0.271D-02-0.214D-02-0.680D-02-0.601D-02 Coeff-Com: 0.222D-01 0.155D+00 0.372D+00 0.471D+00 Coeff: 0.764D-04-0.256D-02-0.271D-02-0.214D-02-0.680D-02-0.601D-02 Coeff: 0.222D-01 0.155D+00 0.372D+00 0.471D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=6.05D-07 DE= 6.29D-10 OVMax= 1.50D-06 SCF Done: E(UB97D) = -8421.22772376 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403770742264D+03 PE=-4.193425517719D+04 EE= 1.414571110743D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 09:02:24 2017, MaxMem= 2147483648 cpu: 6632.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 09:02:31 2017, MaxMem= 2147483648 cpu: 42.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 09:02:31 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 09:04:31 2017, MaxMem= 2147483648 cpu: 949.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.26753481D-01 2.96197160D-02-8.49509206D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000097671 0.000011737 -0.000017074 2 33 0.000028767 0.000000241 0.000045702 3 32 -0.000031187 -0.000036644 0.000079405 4 6 -0.000010094 0.000021796 -0.000013986 5 6 -0.000011452 0.000013481 -0.000001993 6 6 0.000005920 -0.000002244 0.000007611 7 1 -0.000004788 0.000006640 0.000004325 8 6 -0.000003796 -0.000003924 -0.000006245 9 1 0.000004587 0.000010836 -0.000004582 10 6 -0.000018322 0.000007547 -0.000015172 11 1 0.000006883 0.000007120 -0.000006926 12 6 0.000044369 0.000020161 0.000011909 13 6 0.000017526 -0.000006310 0.000008949 14 1 0.000014537 -0.000003960 0.000009470 15 6 -0.000001307 -0.000012640 -0.000007810 16 1 0.000013358 0.000012120 0.000000840 17 1 0.000005444 0.000002376 0.000002106 18 1 0.000006433 0.000003740 0.000001908 19 6 0.000004618 -0.000013776 -0.000014349 20 1 0.000002090 0.000005944 0.000013528 21 1 0.000004009 0.000005489 -0.000002471 22 1 0.000004387 0.000003559 0.000000511 23 6 -0.000006135 -0.000054600 -0.000037877 24 1 0.000014502 0.000012014 -0.000005138 25 6 -0.000013011 -0.000012033 0.000001374 26 1 -0.000000690 0.000004056 -0.000004190 27 1 0.000000518 0.000010778 0.000009101 28 1 -0.000005513 0.000013934 -0.000021301 29 6 -0.000008974 0.000009595 0.000016992 30 1 -0.000001880 0.000005746 -0.000002706 31 1 0.000004043 0.000000512 -0.000004987 32 1 -0.000000040 0.000003658 0.000006667 33 6 0.000016992 0.000058715 -0.000011491 34 6 0.000023995 -0.000022208 -0.000006922 35 6 0.000002791 0.000004828 0.000001196 36 1 -0.000019881 0.000013593 -0.000002065 37 6 0.000033504 0.000004745 -0.000007063 38 1 0.000002979 0.000001749 0.000003419 39 6 0.000010236 0.000040045 0.000012649 40 1 -0.000019877 -0.000017427 -0.000021789 41 6 -0.000072431 -0.000001154 0.000024780 42 6 -0.000017004 0.000016593 0.000003383 43 1 0.000001342 -0.000008631 0.000014029 44 6 0.000020814 0.000000357 0.000004099 45 1 -0.000005131 0.000003789 -0.000002833 46 1 0.000000721 0.000005207 -0.000006154 47 1 -0.000002828 0.000008597 0.000002851 48 6 -0.000005894 0.000000758 -0.000001330 49 1 0.000010447 -0.000002668 0.000002849 50 1 0.000006146 0.000003173 0.000000492 51 1 -0.000001733 -0.000006822 -0.000007040 52 6 0.000019377 -0.000065428 0.000010057 53 1 0.000008004 -0.000095754 0.000043505 54 6 -0.000073645 0.000007452 -0.000032105 55 1 -0.000009346 0.000021021 0.000004811 56 1 0.000007529 0.000017056 0.000009410 57 1 -0.000059815 0.000087461 -0.000057788 58 6 -0.000003392 0.000009080 -0.000033286 59 1 -0.000011736 -0.000014892 -0.000014000 60 1 0.000025104 -0.000002656 0.000001619 61 1 -0.000052351 0.000026491 0.000060638 62 6 -0.000007323 0.000016368 0.000027065 63 6 -0.000005193 -0.000022428 0.000007051 64 6 -0.000006521 0.000013146 -0.000004293 65 1 -0.000001149 -0.000008228 0.000003303 66 6 0.000006720 -0.000001720 0.000010164 67 1 -0.000003551 -0.000004484 -0.000001539 68 6 -0.000000315 -0.000016319 0.000007143 69 1 -0.000000081 -0.000002575 -0.000003737 70 6 -0.000006908 -0.000017846 0.000016840 71 6 0.000032355 -0.000021255 -0.000001974 72 1 -0.000016981 0.000046449 -0.000064736 73 6 0.000018668 0.000000005 -0.000008912 74 1 -0.000021023 -0.000007397 -0.000000240 75 1 -0.000027073 -0.000015040 -0.000014417 76 1 0.000010889 0.000027042 -0.000004626 77 6 -0.000011956 -0.000002591 -0.000017449 78 1 0.000022013 0.000006408 0.000004129 79 1 -0.000017349 0.000010066 -0.000023006 80 1 0.000001730 -0.000003497 0.000008713 81 6 -0.000013004 0.000027197 -0.000028835 82 1 -0.000016668 -0.000002993 -0.000004668 83 6 0.000018945 -0.000018816 0.000033326 84 6 0.000033231 -0.000001541 -0.000034462 85 6 -0.000005607 -0.000012769 0.000004875 86 1 -0.000000572 -0.000004446 0.000001280 87 6 -0.000003429 0.000005530 0.000018114 88 1 0.000006628 -0.000003447 0.000001184 89 6 0.000010618 0.000009412 -0.000033964 90 1 0.000007854 -0.000012380 -0.000011144 91 6 -0.000016767 -0.000005920 -0.000001028 92 6 -0.000016603 0.000002381 0.000007625 93 1 0.000005943 -0.000019658 -0.000015817 94 6 0.000007869 0.000001383 -0.000009632 95 1 0.000003916 -0.000008785 0.000000779 96 1 -0.000001856 -0.000003280 0.000000475 97 1 -0.000008130 -0.000001365 -0.000012331 98 6 -0.000001434 0.000007156 0.000007249 99 1 0.000004898 -0.000005327 0.000000873 100 1 0.000001504 0.000000900 0.000002197 101 1 0.000013764 0.000008860 0.000003512 102 6 0.000034687 0.000006736 0.000012263 103 1 -0.000004155 -0.000010688 0.000001963 104 6 -0.000018990 0.000011364 -0.000003642 105 1 0.000008091 -0.000001776 0.000004155 106 1 -0.000000700 -0.000005573 0.000000382 107 1 0.000002754 -0.000007138 -0.000002635 108 6 -0.000006243 -0.000010243 0.000011196 109 1 -0.000003579 -0.000000835 -0.000001819 110 1 0.000001047 -0.000003609 0.000002670 111 1 0.000002501 -0.000009537 0.000025946 112 6 -0.000012963 -0.000017969 0.000017037 113 1 0.000004308 -0.000007489 0.000004492 114 1 -0.000003359 -0.000002413 -0.000002223 115 1 0.000005295 -0.000001255 -0.000003011 116 6 0.000002862 -0.000026646 0.000017859 117 1 -0.000001324 -0.000003670 -0.000002421 118 1 -0.000003256 -0.000003517 0.000002090 119 1 -0.000002420 -0.000003961 -0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097671 RMS 0.000019262 Leave Link 716 at Sun Oct 8 09:04:31 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217066 RMS 0.000036381 Search for a local minimum. Step number 88 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36381D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 DE= -5.55D-06 DEPred=-5.30D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.6540D-01 6.8282D-02 Trust test= 1.05D+00 RLast= 2.28D-02 DXMaxT set to 3.36D-01 ITU= 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 0 ITU= 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 0 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00145 0.00208 0.00224 0.00226 0.00229 Eigenvalues --- 0.00232 0.00234 0.00236 0.00239 0.00246 Eigenvalues --- 0.00254 0.00267 0.00270 0.00277 0.00295 Eigenvalues --- 0.00309 0.00363 0.00509 0.00721 0.00777 Eigenvalues --- 0.00886 0.00957 0.01027 0.01134 0.01225 Eigenvalues --- 0.01258 0.01289 0.01375 0.01388 0.01430 Eigenvalues --- 0.01465 0.01536 0.01802 0.01909 0.02045 Eigenvalues --- 0.02077 0.02100 0.02107 0.02118 0.02123 Eigenvalues --- 0.02127 0.02130 0.02153 0.02157 0.02164 Eigenvalues --- 0.02175 0.02180 0.02185 0.02187 0.02196 Eigenvalues --- 0.02209 0.02257 0.02453 0.02493 0.02519 Eigenvalues --- 0.02643 0.02761 0.03445 0.03605 0.03635 Eigenvalues --- 0.03755 0.03770 0.03838 0.03964 0.04019 Eigenvalues --- 0.04069 0.04118 0.04267 0.04706 0.04830 Eigenvalues --- 0.04875 0.04912 0.04963 0.04993 0.05062 Eigenvalues --- 0.05105 0.05168 0.05248 0.05326 0.05339 Eigenvalues --- 0.05362 0.05379 0.05404 0.05418 0.05433 Eigenvalues --- 0.05441 0.05445 0.05449 0.05456 0.05458 Eigenvalues --- 0.05472 0.05473 0.05485 0.05501 0.05505 Eigenvalues --- 0.05530 0.05538 0.05543 0.05548 0.05550 Eigenvalues --- 0.05560 0.05572 0.05578 0.05580 0.05592 Eigenvalues --- 0.05596 0.05614 0.05616 0.05619 0.05670 Eigenvalues --- 0.05678 0.05727 0.05781 0.05822 0.05895 Eigenvalues --- 0.06020 0.06242 0.06514 0.06660 0.07706 Eigenvalues --- 0.08320 0.09040 0.09375 0.10562 0.12324 Eigenvalues --- 0.12713 0.13228 0.14114 0.14368 0.14771 Eigenvalues --- 0.15150 0.15305 0.15452 0.15553 0.15584 Eigenvalues --- 0.15755 0.15844 0.15886 0.15948 0.15955 Eigenvalues --- 0.15971 0.15980 0.15984 0.15990 0.15993 Eigenvalues --- 0.15994 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16003 0.16004 Eigenvalues --- 0.16006 0.16008 0.16010 0.16012 0.16014 Eigenvalues --- 0.16015 0.16023 0.16026 0.16027 0.16037 Eigenvalues --- 0.16047 0.16050 0.16052 0.16061 0.16070 Eigenvalues --- 0.16081 0.16090 0.16107 0.16120 0.16146 Eigenvalues --- 0.16158 0.16180 0.16199 0.16231 0.16271 Eigenvalues --- 0.16342 0.16351 0.16417 0.16540 0.16615 Eigenvalues --- 0.16961 0.17040 0.17196 0.17365 0.17807 Eigenvalues --- 0.18106 0.18137 0.18531 0.18695 0.18797 Eigenvalues --- 0.19006 0.19270 0.19778 0.20133 0.20763 Eigenvalues --- 0.21254 0.21907 0.22153 0.22199 0.22228 Eigenvalues --- 0.22518 0.23148 0.23513 0.23608 0.23741 Eigenvalues --- 0.24184 0.24692 0.24827 0.24902 0.25134 Eigenvalues --- 0.25307 0.25686 0.26668 0.27429 0.27773 Eigenvalues --- 0.27909 0.28054 0.28187 0.28258 0.28312 Eigenvalues --- 0.28330 0.28404 0.28429 0.28439 0.28490 Eigenvalues --- 0.28596 0.28616 0.28732 0.28853 0.28954 Eigenvalues --- 0.28980 0.29656 0.29759 0.30110 0.30187 Eigenvalues --- 0.30878 0.31242 0.31370 0.31935 0.32521 Eigenvalues --- 0.33586 0.33623 0.33708 0.33764 0.33770 Eigenvalues --- 0.33788 0.33791 0.33797 0.33801 0.33806 Eigenvalues --- 0.33808 0.33815 0.33824 0.33829 0.33839 Eigenvalues --- 0.33845 0.33851 0.33870 0.33877 0.33884 Eigenvalues --- 0.33887 0.33898 0.33903 0.33907 0.33915 Eigenvalues --- 0.33920 0.33924 0.33929 0.33933 0.33939 Eigenvalues --- 0.33955 0.33959 0.33991 0.34026 0.34039 Eigenvalues --- 0.34043 0.34048 0.34068 0.34091 0.34117 Eigenvalues --- 0.34152 0.34235 0.34253 0.34283 0.34326 Eigenvalues --- 0.34372 0.34401 0.34470 0.34521 0.34573 Eigenvalues --- 0.34678 0.34747 0.34781 0.34908 0.34916 Eigenvalues --- 0.34919 0.34921 0.34924 0.34974 0.35002 Eigenvalues --- 0.35021 0.35048 0.35101 0.35155 0.35226 Eigenvalues --- 0.35368 0.35513 0.36005 0.36545 0.37451 Eigenvalues --- 0.38037 0.38235 0.39443 0.40007 0.40469 Eigenvalues --- 0.42409 0.42987 0.43185 0.43703 0.44593 Eigenvalues --- 0.45186 0.45225 0.45302 0.45483 0.45562 Eigenvalues --- 0.45588 0.45749 0.46538 0.46563 0.46669 Eigenvalues --- 0.46921 0.47147 0.48249 0.54748 0.64419 Eigenvalues --- 0.72229 0.77950 0.90973 1.06525 1.14028 Eigenvalues --- 1.78399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-2.52848255D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.43D-05 SmlDif= 1.00D-05 RMS Error= 0.1870287646D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.12128 0.10674 -0.36449 0.31099 -0.17451 Iteration 1 RMS(Cart)= 0.01120579 RMS(Int)= 0.00005074 Iteration 2 RMS(Cart)= 0.00008780 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ITry= 1 IFail=0 DXMaxC= 9.89D-02 DCOld= 1.00D+10 DXMaxT= 3.36D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73385 -0.00002 0.00042 -0.00045 -0.00003 4.73382 R2 3.79585 -0.00004 0.00001 -0.00020 -0.00020 3.79565 R3 3.80597 -0.00004 0.00021 0.00029 0.00050 3.80647 R4 4.68877 -0.00006 -0.00003 -0.00012 -0.00015 4.68862 R5 3.80536 -0.00004 -0.00001 -0.00021 -0.00022 3.80514 R6 3.81060 0.00000 -0.00036 0.00011 -0.00025 3.81035 R7 2.68016 -0.00004 0.00006 -0.00002 0.00004 2.68020 R8 2.68545 -0.00004 -0.00002 0.00000 -0.00002 2.68544 R9 2.65126 0.00000 -0.00001 0.00000 -0.00002 2.65124 R10 2.88326 0.00001 0.00005 0.00001 0.00007 2.88333 R11 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R12 2.63069 0.00002 0.00002 0.00001 0.00003 2.63072 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.62998 0.00002 -0.00004 0.00001 -0.00003 2.62995 R15 2.05711 -0.00001 0.00000 -0.00002 -0.00001 2.05709 R16 2.64969 0.00002 0.00001 0.00006 0.00008 2.64976 R17 2.88824 0.00003 -0.00008 0.00016 0.00009 2.88832 R18 2.07055 0.00002 -0.00003 0.00003 -0.00001 2.07054 R19 2.91390 -0.00001 0.00004 -0.00002 0.00002 2.91392 R20 2.91185 0.00001 -0.00004 -0.00001 -0.00005 2.91180 R21 2.07502 0.00000 0.00000 -0.00002 -0.00002 2.07500 R22 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 R23 2.07395 0.00000 -0.00001 0.00002 0.00001 2.07396 R24 2.07424 -0.00001 0.00002 -0.00010 -0.00008 2.07417 R25 2.07593 0.00000 0.00001 -0.00001 0.00000 2.07594 R26 2.07669 0.00000 0.00001 -0.00001 -0.00001 2.07668 R27 2.06416 0.00001 0.00004 0.00005 0.00008 2.06425 R28 2.90983 0.00001 0.00013 -0.00009 0.00004 2.90987 R29 2.91733 0.00002 -0.00008 0.00009 0.00001 2.91734 R30 2.07649 0.00000 0.00003 -0.00005 -0.00002 2.07647 R31 2.07572 0.00000 -0.00002 -0.00001 -0.00002 2.07570 R32 2.06862 0.00001 0.00000 -0.00004 -0.00003 2.06859 R33 2.07440 0.00000 0.00001 0.00001 0.00002 2.07441 R34 2.07659 0.00000 0.00001 0.00001 0.00001 2.07660 R35 2.07521 0.00000 0.00001 -0.00001 0.00000 2.07521 R36 2.67919 -0.00004 -0.00020 -0.00003 -0.00022 2.67897 R37 2.68380 -0.00002 0.00049 0.00010 0.00059 2.68439 R38 2.65298 -0.00001 0.00016 -0.00002 0.00014 2.65312 R39 2.88638 -0.00003 0.00011 -0.00014 -0.00003 2.88636 R40 2.05710 0.00000 0.00001 0.00001 0.00002 2.05713 R41 2.62941 0.00001 -0.00025 -0.00002 -0.00027 2.62915 R42 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R43 2.63366 0.00000 0.00024 -0.00003 0.00021 2.63387 R44 2.05456 0.00000 -0.00013 0.00003 -0.00009 2.05447 R45 2.64858 -0.00002 -0.00012 -0.00004 -0.00015 2.64842 R46 2.89105 -0.00001 0.00025 0.00004 0.00029 2.89135 R47 2.06199 0.00000 0.00001 -0.00009 -0.00008 2.06191 R48 2.91365 -0.00001 0.00000 -0.00006 -0.00007 2.91358 R49 2.91298 0.00001 0.00002 0.00012 0.00014 2.91312 R50 2.07637 0.00000 -0.00002 0.00003 0.00001 2.07639 R51 2.07570 0.00000 -0.00001 0.00002 0.00001 2.07570 R52 2.06833 0.00001 -0.00004 -0.00001 -0.00005 2.06828 R53 2.07224 0.00001 -0.00003 0.00005 0.00001 2.07226 R54 2.07638 0.00000 0.00002 -0.00001 0.00001 2.07638 R55 2.07556 0.00001 0.00000 -0.00001 -0.00002 2.07555 R56 2.07603 -0.00007 0.00013 -0.00006 0.00007 2.07610 R57 2.91380 -0.00012 0.00026 -0.00031 -0.00005 2.91375 R58 2.90882 0.00001 -0.00025 0.00007 -0.00018 2.90864 R59 2.07234 -0.00002 -0.00010 0.00005 -0.00005 2.07229 R60 2.07641 0.00002 0.00001 0.00004 0.00004 2.07645 R61 2.07324 0.00008 -0.00004 0.00016 0.00012 2.07336 R62 2.07439 0.00001 0.00004 0.00005 0.00009 2.07448 R63 2.07455 0.00001 -0.00008 0.00003 -0.00005 2.07450 R64 2.07558 -0.00005 0.00003 -0.00010 -0.00007 2.07552 R65 2.67951 0.00001 0.00007 0.00002 0.00009 2.67960 R66 2.68467 -0.00005 -0.00004 0.00004 0.00000 2.68467 R67 2.65141 0.00001 -0.00001 -0.00001 -0.00003 2.65139 R68 2.88410 -0.00001 -0.00006 -0.00010 -0.00016 2.88393 R69 2.05676 0.00000 0.00000 -0.00001 -0.00001 2.05675 R70 2.63049 0.00002 0.00002 0.00000 0.00002 2.63051 R71 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R72 2.63035 0.00000 -0.00002 0.00000 -0.00002 2.63033 R73 2.05724 0.00000 0.00000 0.00002 0.00001 2.05726 R74 2.65021 0.00000 0.00001 -0.00003 -0.00001 2.65020 R75 2.89127 -0.00002 -0.00002 -0.00007 -0.00008 2.89119 R76 2.06959 0.00000 -0.00013 0.00004 -0.00010 2.06949 R77 2.91452 -0.00002 0.00009 -0.00013 -0.00004 2.91447 R78 2.91006 0.00002 0.00008 0.00006 0.00014 2.91021 R79 2.07544 -0.00001 0.00004 -0.00001 0.00003 2.07547 R80 2.07363 0.00003 0.00007 0.00001 0.00007 2.07371 R81 2.07255 0.00000 0.00006 0.00001 0.00007 2.07262 R82 2.07207 0.00000 -0.00002 0.00002 -0.00001 2.07207 R83 2.07354 0.00001 0.00000 0.00005 0.00005 2.07359 R84 2.07683 0.00000 -0.00002 0.00002 0.00000 2.07683 R85 2.06812 0.00001 0.00007 -0.00004 0.00003 2.06815 R86 2.90949 -0.00001 0.00006 -0.00009 -0.00003 2.90946 R87 2.91742 0.00001 -0.00002 0.00005 0.00003 2.91746 R88 2.67536 0.00007 -0.00008 0.00018 0.00011 2.67547 R89 2.68374 -0.00001 -0.00006 0.00009 0.00004 2.68378 R90 2.65461 -0.00001 -0.00001 -0.00006 -0.00007 2.65454 R91 2.88306 0.00002 -0.00001 -0.00005 -0.00006 2.88300 R92 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 R93 2.62709 0.00000 0.00002 0.00006 0.00008 2.62716 R94 2.05800 0.00000 0.00000 0.00001 0.00000 2.05800 R95 2.63511 -0.00001 0.00003 -0.00005 -0.00002 2.63509 R96 2.05420 -0.00002 -0.00001 0.00000 -0.00001 2.05419 R97 2.64689 0.00002 0.00001 0.00001 0.00002 2.64692 R98 2.88684 0.00003 0.00002 -0.00003 0.00000 2.88684 R99 2.06009 0.00000 -0.00001 -0.00001 -0.00002 2.06007 R100 2.90995 0.00001 0.00002 0.00005 0.00008 2.91003 R101 2.91466 -0.00001 -0.00005 -0.00005 -0.00010 2.91457 R102 2.07645 0.00000 0.00001 -0.00003 -0.00001 2.07644 R103 2.07554 0.00000 -0.00002 0.00002 0.00000 2.07554 R104 2.06896 -0.00002 0.00002 0.00000 0.00002 2.06897 R105 2.07611 0.00000 -0.00001 0.00002 0.00002 2.07612 R106 2.07651 0.00000 0.00001 0.00001 0.00002 2.07653 R107 2.07555 0.00001 0.00001 0.00001 0.00002 2.07557 R108 2.07854 0.00001 -0.00002 0.00004 0.00001 2.07856 R109 2.91955 0.00002 -0.00005 0.00012 0.00008 2.91963 R110 2.90634 0.00000 0.00002 -0.00006 -0.00004 2.90630 R111 2.07640 0.00000 -0.00001 -0.00001 -0.00002 2.07638 R112 2.07664 0.00000 -0.00001 0.00002 0.00001 2.07664 R113 2.07513 0.00001 0.00001 0.00002 0.00002 2.07515 R114 2.07466 -0.00001 0.00000 -0.00004 -0.00004 2.07462 R115 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 R116 2.07597 -0.00001 0.00002 -0.00003 -0.00002 2.07595 R117 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 R118 2.06835 0.00001 0.00000 0.00000 0.00000 2.06834 R119 2.07640 0.00000 0.00001 0.00002 0.00003 2.07643 R120 2.07434 0.00000 0.00000 -0.00001 -0.00001 2.07433 R121 2.07664 0.00000 0.00000 0.00000 0.00000 2.07663 R122 2.07491 0.00000 0.00001 0.00000 0.00000 2.07491 A1 1.96240 -0.00012 -0.00008 0.00034 0.00026 1.96266 A2 1.62143 0.00007 -0.00026 -0.00047 -0.00073 1.62070 A3 1.74266 0.00006 0.00004 0.00035 0.00039 1.74306 A4 1.98782 -0.00002 0.00018 0.00036 0.00054 1.98836 A5 1.62756 0.00009 0.00057 -0.00008 0.00049 1.62805 A6 1.71825 -0.00011 0.00024 0.00001 0.00025 1.71850 A7 1.80445 0.00011 -0.00072 0.00025 -0.00048 1.80397 A8 2.14327 -0.00003 -0.00003 -0.00003 -0.00006 2.14321 A9 2.05100 -0.00002 0.00008 -0.00008 0.00000 2.05100 A10 2.08875 0.00005 -0.00005 0.00010 0.00004 2.08880 A11 2.07399 -0.00002 0.00001 -0.00007 -0.00005 2.07394 A12 2.16596 -0.00007 0.00008 -0.00017 -0.00009 2.16587 A13 2.04323 0.00008 -0.00009 0.00024 0.00015 2.04338 A14 2.07427 0.00001 0.00000 0.00006 0.00006 2.07433 A15 2.12090 -0.00001 0.00000 0.00005 0.00005 2.12095 A16 2.08795 0.00000 0.00000 -0.00011 -0.00011 2.08784 A17 2.10101 -0.00001 0.00003 -0.00010 -0.00007 2.10095 A18 2.08008 0.00001 -0.00001 0.00004 0.00003 2.08011 A19 2.10163 0.00000 -0.00001 0.00006 0.00005 2.10168 A20 2.09051 0.00001 -0.00002 0.00008 0.00006 2.09057 A21 2.11980 -0.00001 0.00001 -0.00007 -0.00006 2.11974 A22 2.07286 0.00001 0.00001 -0.00001 0.00000 2.07286 A23 2.07522 -0.00002 0.00004 0.00000 0.00004 2.07526 A24 2.16883 -0.00004 -0.00010 0.00009 -0.00001 2.16882 A25 2.03793 0.00006 0.00006 -0.00008 -0.00002 2.03792 A26 1.90214 0.00000 0.00002 -0.00010 -0.00008 1.90206 A27 1.95526 0.00002 -0.00014 0.00026 0.00012 1.95538 A28 1.94273 -0.00002 0.00005 -0.00006 -0.00001 1.94272 A29 1.84882 -0.00001 0.00001 -0.00009 -0.00008 1.84874 A30 1.87721 0.00000 -0.00002 0.00005 0.00004 1.87725 A31 1.93334 0.00001 0.00007 -0.00006 0.00001 1.93335 A32 1.94640 0.00001 -0.00006 0.00019 0.00013 1.94653 A33 1.91268 0.00000 0.00008 -0.00013 -0.00005 1.91262 A34 1.93472 0.00000 -0.00002 0.00007 0.00005 1.93477 A35 1.88503 -0.00001 0.00002 -0.00011 -0.00010 1.88494 A36 1.88821 0.00000 -0.00003 0.00008 0.00005 1.88825 A37 1.89538 0.00000 0.00003 -0.00011 -0.00009 1.89529 A38 1.94018 -0.00002 -0.00014 0.00002 -0.00011 1.94006 A39 1.92806 0.00001 0.00004 -0.00007 -0.00003 1.92804 A40 1.92487 0.00000 0.00005 -0.00002 0.00003 1.92490 A41 1.88718 0.00000 0.00005 0.00004 0.00009 1.88728 A42 1.88622 0.00001 0.00000 0.00001 0.00001 1.88624 A43 1.89601 0.00000 -0.00001 0.00001 0.00001 1.89601 A44 1.90190 -0.00002 0.00004 -0.00016 -0.00011 1.90178 A45 1.96489 0.00000 -0.00005 0.00025 0.00020 1.96510 A46 1.93039 0.00002 -0.00003 -0.00004 -0.00006 1.93033 A47 1.87207 0.00001 -0.00010 0.00011 0.00001 1.87208 A48 1.85412 -0.00001 0.00020 -0.00019 0.00001 1.85412 A49 1.93585 -0.00001 -0.00006 0.00000 -0.00005 1.93580 A50 1.93071 0.00000 -0.00001 -0.00005 -0.00005 1.93066 A51 1.91997 -0.00002 0.00001 -0.00016 -0.00015 1.91982 A52 1.93761 0.00000 -0.00001 0.00005 0.00004 1.93766 A53 1.88522 0.00001 0.00000 0.00021 0.00021 1.88543 A54 1.89702 -0.00001 -0.00001 -0.00009 -0.00010 1.89692 A55 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0.00135 0.00117 -3.00285 D302 1.20567 0.00000 -0.00010 0.00132 0.00122 1.20688 D303 1.17417 0.00000 -0.00002 0.00137 0.00135 1.17552 D304 -0.92183 0.00001 -0.00005 0.00145 0.00140 -0.92042 D305 -2.99532 0.00001 0.00002 0.00142 0.00145 -2.99387 D306 -3.07941 0.00000 -0.00010 0.00131 0.00121 -3.07820 D307 1.10778 0.00001 -0.00013 0.00139 0.00126 1.10904 D308 -0.96572 0.00001 -0.00005 0.00136 0.00131 -0.96441 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.098893 0.001800 NO RMS Displacement 0.011210 0.001200 NO Predicted change in Energy=-9.247069D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 09:04:32 2017, MaxMem= 2147483648 cpu: 8.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.43D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963289 -0.295077 0.860149 2 33 0 -1.931873 0.062829 0.805257 3 32 0 -0.001174 -0.367182 -0.692541 4 6 0 3.414951 -1.574072 0.320505 5 6 0 3.149190 -2.814893 -0.312983 6 6 0 4.228375 -3.584782 -0.772296 7 1 0 4.023510 -4.518952 -1.292174 8 6 0 5.546345 -3.187273 -0.565094 9 1 0 6.369778 -3.796278 -0.934979 10 6 0 5.798811 -2.022647 0.153771 11 1 0 6.825510 -1.732408 0.369708 12 6 0 4.755614 -1.209183 0.618706 13 6 0 1.749246 -3.380474 -0.532798 14 1 0 1.025078 -2.758282 0.004773 15 6 0 1.601138 -4.800715 0.049164 16 1 0 2.241538 -5.520710 -0.477332 17 1 0 0.559936 -5.133997 -0.053874 18 1 0 1.870100 -4.816996 1.113065 19 6 0 1.364216 -3.358284 -2.024608 20 1 0 1.429287 -2.342566 -2.435476 21 1 0 0.334896 -3.716990 -2.161058 22 1 0 2.040464 -4.003713 -2.602331 23 6 0 5.149659 -0.010154 1.480779 24 1 0 4.243500 0.502822 1.810877 25 6 0 6.001690 1.016591 0.712055 26 1 0 6.942436 0.561756 0.372157 27 1 0 6.250327 1.863303 1.366097 28 1 0 5.462418 1.400084 -0.159943 29 6 0 5.872595 -0.476883 2.762504 30 1 0 5.255697 -1.191475 3.322692 31 1 0 6.084409 0.386878 3.407955 32 1 0 6.826739 -0.964676 2.522480 33 6 0 2.676182 1.401691 0.041514 34 6 0 3.034078 1.497747 -1.326846 35 6 0 3.445640 2.743574 -1.826510 36 1 0 3.731078 2.820318 -2.874198 37 6 0 3.496019 3.872754 -1.015284 38 1 0 3.811708 4.830497 -1.426352 39 6 0 3.147081 3.768640 0.330091 40 1 0 3.196994 4.651960 0.961924 41 6 0 2.744960 2.544787 0.882031 42 6 0 3.021816 0.331032 -2.312522 43 1 0 2.620903 -0.550926 -1.810577 44 6 0 4.449740 -0.029530 -2.768787 45 1 0 4.914796 0.817531 -3.291778 46 1 0 4.416852 -0.883339 -3.459037 47 1 0 5.075795 -0.301076 -1.913090 48 6 0 2.118160 0.610139 -3.529857 49 1 0 1.094777 0.845969 -3.214292 50 1 0 2.088849 -0.274702 -4.180630 51 1 0 2.497429 1.453256 -4.122850 52 6 0 2.366177 2.486077 2.363275 53 1 0 2.588940 1.472999 2.725248 54 6 0 0.850551 2.702870 2.545778 55 1 0 0.570291 3.709423 2.212834 56 1 0 0.570704 2.591637 3.602519 57 1 0 0.273764 1.976075 1.960219 58 6 0 3.162612 3.454300 3.256208 59 1 0 4.243175 3.346054 3.095712 60 1 0 2.941856 3.244543 4.310905 61 1 0 2.889153 4.500656 3.064750 62 6 0 -3.064324 1.631682 0.247758 63 6 0 -2.558589 2.754411 -0.455369 64 6 0 -3.462374 3.719742 -0.924270 65 1 0 -3.079132 4.565462 -1.492132 66 6 0 -4.827195 3.625372 -0.667283 67 1 0 -5.512499 4.380913 -1.048544 68 6 0 -5.300904 2.575103 0.113706 69 1 0 -6.358727 2.523572 0.365742 70 6 0 -4.440861 1.577301 0.594862 71 6 0 -1.076910 2.997575 -0.728347 72 1 0 -0.489255 2.269758 -0.158919 73 6 0 -0.624443 4.394061 -0.255371 74 1 0 -1.065533 5.185865 -0.875639 75 1 0 0.467946 4.466932 -0.330017 76 1 0 -0.920758 4.572438 0.785449 77 6 0 -0.728263 2.810412 -2.216656 78 1 0 -0.983912 1.801515 -2.561710 79 1 0 0.347486 2.961223 -2.371826 80 1 0 -1.280362 3.535354 -2.831047 81 6 0 -5.052010 0.532408 1.530518 82 1 0 -4.267511 -0.158164 1.855207 83 6 0 -3.041606 -1.409294 -0.011456 84 6 0 -3.481884 -1.367009 -1.356391 85 6 0 -4.298020 -2.408009 -1.829131 86 1 0 -4.648329 -2.372126 -2.859303 87 6 0 -4.657856 -3.476420 -1.015640 88 1 0 -5.295927 -4.270299 -1.401181 89 6 0 -4.187229 -3.530291 0.295863 90 1 0 -4.458601 -4.375699 0.922984 91 6 0 -3.378819 -2.512202 0.817298 92 6 0 -3.097076 -0.286330 -2.362157 93 1 0 -2.465433 0.449442 -1.864084 94 6 0 -4.321371 0.478135 -2.898866 95 1 0 -5.005811 -0.198146 -3.429483 96 1 0 -3.994908 1.255061 -3.603236 97 1 0 -4.866876 0.961200 -2.081691 98 6 0 -2.268839 -0.883965 -3.517844 99 1 0 -1.378656 -1.401593 -3.134907 100 1 0 -1.942115 -0.085069 -4.197914 101 1 0 -2.860710 -1.606369 -4.095926 102 6 0 -2.824660 -2.643297 2.234843 103 1 0 -2.760171 -1.632788 2.664431 104 6 0 -1.387747 -3.207956 2.175913 105 1 0 -1.401761 -4.223843 1.757488 106 1 0 -0.944405 -3.248944 3.180591 107 1 0 -0.745667 -2.586814 1.537326 108 6 0 -3.692738 -3.476985 3.192280 109 1 0 -4.733072 -3.126344 3.195184 110 1 0 -3.293025 -3.397136 4.211517 111 1 0 -3.688582 -4.541137 2.919581 112 6 0 -6.147968 -0.304894 0.846240 113 1 0 -6.554210 -1.041105 1.553045 114 1 0 -5.750800 -0.840875 -0.021491 115 1 0 -6.974325 0.338520 0.513805 116 6 0 -5.592217 1.206874 2.809873 117 1 0 -4.805215 1.784533 3.311724 118 1 0 -5.967965 0.443601 3.505449 119 1 0 -6.418704 1.889973 2.573473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759938 0.0417339 0.0355682 Leave Link 202 at Sun Oct 8 09:04:33 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.1720386685 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3358447360 Hartrees. Nuclear repulsion after empirical dispersion term = 10964.8361939325 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 09:04:33 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8720583012 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 09:12:41 2017, MaxMem= 2147483648 cpu: 3790.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 09:12:41 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000237 -0.000708 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Generating alternative initial guess. ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -8422.25771891899 Leave Link 401 at Sun Oct 8 09:13:23 2017, MaxMem= 2147483648 cpu: 335.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22549147852 DIIS: error= 4.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22549147852 IErMin= 1 ErrMin= 4.81D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=3.69D-03 OVMax= 4.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 E= -8421.22590966358 Delta-E= -0.000418185064 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22590966358 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 1.07D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02 0.999D+00 Coeff: 0.144D-02 0.999D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=5.80D-04 DE=-4.18D-04 OVMax= 2.75D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -8421.22770733096 Delta-E= -0.001797667384 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22770733096 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 6.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=5.80D-04 DE=-1.80D-03 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -8421.22765375725 Delta-E= 0.000053573713 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -8421.22770733096 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 6.06D-05 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: 0.688D+00 0.312D+00 Coeff-En: 0.804D+00 0.196D+00 Coeff: 0.750D+00 0.250D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=1.90D-03 DE= 5.36D-05 OVMax= 1.08D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 9.05D-01 E= -8421.22771800132 Delta-E= -0.000064244065 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.22771800132 IErMin= 3 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 6.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D+00 0.178D+00 0.654D+00 Coeff: 0.168D+00 0.178D+00 0.654D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=6.72D-04 DE=-6.42D-05 OVMax= 4.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 9.36D-01 7.50D-01 E= -8421.22771516158 Delta-E= 0.000002839733 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -8421.22771800132 IErMin= 3 ErrMin= 3.65D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01 0.983D-01 0.568D+00 0.322D+00 Coeff: 0.110D-01 0.983D-01 0.568D+00 0.322D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.80D-04 DE= 2.84D-06 OVMax= 2.15D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.98D-07 CP: 1.00D+00 9.38D-01 8.67D-01 3.65D-01 E= -8421.22772219866 Delta-E= -0.000007037073 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772219866 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.583D-01 0.357D+00 0.232D+00 0.357D+00 Coeff: -0.409D-02 0.583D-01 0.357D+00 0.232D+00 0.357D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=8.09D-05 DE=-7.04D-06 OVMax= 4.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 9.42D-01 8.44D-01 3.92D-01 5.73D-01 E= -8421.22772252657 Delta-E= -0.000000327913 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772252657 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.298D-01 0.186D+00 0.124D+00 0.232D+00 0.432D+00 Coeff: -0.361D-02 0.298D-01 0.186D+00 0.124D+00 0.232D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.90D-05 DE=-3.28D-07 OVMax= 8.77D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.34D-08 CP: 1.00D+00 9.42D-01 8.50D-01 3.89D-01 6.16D-01 CP: 8.48D-01 E= -8421.22772254299 Delta-E= -0.000000016422 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22772254299 IErMin= 7 ErrMin= 9.34D-07 ErrMax= 9.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.707D-02 0.480D-01 0.343D-01 0.782D-01 0.290D+00 Coeff-Com: 0.544D+00 Coeff: -0.156D-02 0.707D-02 0.480D-01 0.343D-01 0.782D-01 0.290D+00 Coeff: 0.544D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=6.47D-06 DE=-1.64D-08 OVMax= 2.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 9.42D-01 8.49D-01 3.92D-01 6.19D-01 CP: 8.99D-01 8.15D-01 E= -8421.22772254586 Delta-E= -0.000000002870 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.22772254586 IErMin= 8 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03 0.322D-03 0.561D-02 0.539D-02 0.205D-01 0.146D+00 Coeff-Com: 0.414D+00 0.409D+00 Coeff: -0.595D-03 0.322D-03 0.561D-02 0.539D-02 0.205D-01 0.146D+00 Coeff: 0.414D+00 0.409D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.87D-06 DE=-2.87D-09 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.42D-01 8.50D-01 3.93D-01 6.28D-01 CP: 9.06D-01 8.87D-01 8.55D-01 E= -8421.22772254581 Delta-E= 0.000000000047 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -8421.22772254586 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03-0.109D-02-0.518D-02-0.276D-02-0.329D-03 0.486D-01 Coeff-Com: 0.190D+00 0.281D+00 0.491D+00 Coeff: -0.106D-03-0.109D-02-0.518D-02-0.276D-02-0.329D-03 0.486D-01 Coeff: 0.190D+00 0.281D+00 0.491D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.84D-06 DE= 4.73D-11 OVMax= 4.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 9.42D-01 8.50D-01 3.93D-01 6.28D-01 CP: 9.18D-01 9.13D-01 9.24D-01 8.21D-01 E= -8421.22772254580 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -8421.22772254586 IErMin=10 ErrMin= 7.57D-08 ErrMax= 7.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-11 BMatP= 4.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-04-0.785D-03-0.482D-02-0.305D-02-0.477D-02 0.235D-02 Coeff-Com: 0.405D-01 0.105D+00 0.355D+00 0.511D+00 Coeff: 0.500D-04-0.785D-03-0.482D-02-0.305D-02-0.477D-02 0.235D-02 Coeff: 0.405D-01 0.105D+00 0.355D+00 0.511D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=1.59D-06 DE= 1.09D-11 OVMax= 3.32D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.67D-09 CP: 1.00D+00 9.42D-01 8.50D-01 3.93D-01 6.31D-01 CP: 9.23D-01 9.16D-01 9.46D-01 9.19D-01 8.13D-01 E= -8421.22772254570 Delta-E= 0.000000000102 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -8421.22772254586 IErMin=11 ErrMin= 3.26D-08 ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 9.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-04-0.292D-03-0.218D-02-0.147D-02-0.325D-02-0.940D-02 Coeff-Com: -0.148D-01 0.889D-02 0.135D+00 0.349D+00 0.539D+00 Coeff: 0.581D-04-0.292D-03-0.218D-02-0.147D-02-0.325D-02-0.940D-02 Coeff: -0.148D-01 0.889D-02 0.135D+00 0.349D+00 0.539D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=3.84D-07 DE= 1.02D-10 OVMax= 8.96D-07 SCF Done: E(UB97D) = -8421.22772255 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403769891078D+03 PE=-4.193683600998D+04 EE= 1.414700220242D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 09:28:58 2017, MaxMem= 2147483648 cpu: 7212.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 09:29:01 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 09:29:01 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 09:30:56 2017, MaxMem= 2147483648 cpu: 925.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.22561219D-01 2.94597128D-02-8.33793132D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000050438 -0.000016191 -0.000006970 2 33 0.000011996 0.000031197 0.000014965 3 32 -0.000003367 0.000005336 0.000010172 4 6 -0.000001071 0.000011017 -0.000006376 5 6 -0.000011011 -0.000007647 -0.000005477 6 6 0.000009336 0.000004116 -0.000006289 7 1 -0.000003682 0.000001267 0.000002870 8 6 0.000002212 0.000000403 -0.000003707 9 1 0.000001781 0.000009584 -0.000001070 10 6 0.000010238 0.000001901 -0.000005343 11 1 0.000001733 0.000005946 -0.000004421 12 6 0.000008136 -0.000019918 -0.000012175 13 6 -0.000004876 0.000014339 0.000021532 14 1 0.000009238 0.000002022 0.000003889 15 6 0.000015908 -0.000008452 0.000003845 16 1 0.000010771 0.000013239 -0.000000161 17 1 0.000008219 0.000001214 -0.000000576 18 1 -0.000000756 0.000000546 -0.000004239 19 6 -0.000007755 0.000000397 -0.000013063 20 1 0.000009247 -0.000002531 0.000003199 21 1 0.000006840 0.000007812 -0.000002953 22 1 0.000000539 0.000006539 0.000003952 23 6 0.000018203 -0.000003736 -0.000002397 24 1 -0.000024124 0.000003988 -0.000022261 25 6 0.000012122 0.000023364 0.000009146 26 1 -0.000008943 -0.000005826 -0.000004451 27 1 -0.000010050 0.000006808 -0.000004033 28 1 0.000023176 0.000007094 -0.000027309 29 6 -0.000012378 0.000014976 0.000013298 30 1 0.000000362 0.000001049 -0.000003417 31 1 -0.000000791 0.000005672 -0.000003080 32 1 -0.000004088 0.000005789 -0.000001656 33 6 -0.000002898 0.000007560 0.000031130 34 6 -0.000019953 -0.000011381 -0.000006427 35 6 0.000012301 0.000006596 -0.000008395 36 1 -0.000001593 0.000004508 0.000001288 37 6 0.000007260 -0.000003317 -0.000010733 38 1 -0.000002017 0.000002006 0.000001015 39 6 0.000006803 0.000007852 0.000009965 40 1 -0.000022564 -0.000010641 -0.000020381 41 6 0.000023616 -0.000005910 -0.000023719 42 6 -0.000013622 0.000011670 -0.000002802 43 1 -0.000006810 0.000022130 -0.000007956 44 6 0.000020296 0.000009044 -0.000006706 45 1 -0.000006682 0.000011176 -0.000001394 46 1 -0.000001346 0.000001888 -0.000005527 47 1 -0.000011726 0.000009991 0.000013759 48 6 -0.000003655 0.000003819 0.000010095 49 1 -0.000005997 -0.000005150 0.000013528 50 1 -0.000002083 0.000004996 0.000004613 51 1 0.000001898 -0.000005447 -0.000007951 52 6 -0.000035061 0.000000022 -0.000006067 53 1 -0.000027783 -0.000009118 0.000020957 54 6 0.000031716 -0.000018114 0.000000769 55 1 -0.000006456 0.000010129 0.000013796 56 1 -0.000009446 0.000006546 -0.000010145 57 1 -0.000022890 -0.000017414 -0.000014031 58 6 0.000012924 0.000019981 -0.000028222 59 1 0.000000216 0.000000592 -0.000007201 60 1 0.000009347 0.000011744 -0.000007865 61 1 -0.000010718 -0.000004631 0.000026669 62 6 -0.000000428 -0.000007636 0.000014195 63 6 0.000006556 0.000016526 0.000018267 64 6 -0.000007259 -0.000002044 -0.000005400 65 1 -0.000004292 -0.000009060 0.000000012 66 6 -0.000000291 -0.000008593 0.000005462 67 1 -0.000002140 -0.000004850 0.000000216 68 6 0.000002256 -0.000019341 0.000003329 69 1 -0.000004806 -0.000010665 0.000002282 70 6 -0.000013055 0.000005016 -0.000016571 71 6 0.000002809 -0.000024976 -0.000043796 72 1 -0.000011481 0.000000048 0.000006521 73 6 -0.000002415 -0.000004332 0.000022303 74 1 -0.000002406 0.000006083 0.000000994 75 1 -0.000023836 -0.000012265 0.000000118 76 1 0.000004905 -0.000005334 0.000004891 77 6 -0.000008707 0.000001273 0.000000839 78 1 -0.000010764 0.000005085 0.000010023 79 1 -0.000010426 0.000013101 -0.000007891 80 1 -0.000008724 0.000000071 0.000002963 81 6 -0.000006843 0.000008859 -0.000001211 82 1 0.000004437 0.000005826 0.000007280 83 6 0.000030630 0.000002954 0.000003018 84 6 -0.000047084 0.000009940 0.000007577 85 6 0.000024914 0.000001908 0.000017499 86 1 0.000004593 -0.000002985 0.000004066 87 6 0.000002688 -0.000004006 0.000000401 88 1 0.000007066 -0.000003942 0.000003349 89 6 0.000003174 0.000000161 -0.000011036 90 1 0.000001008 -0.000004748 0.000010824 91 6 -0.000005928 -0.000013673 -0.000011393 92 6 0.000042008 -0.000012553 0.000002381 93 1 0.000003337 -0.000001818 -0.000000303 94 6 -0.000009346 -0.000002043 0.000005384 95 1 0.000004676 -0.000004978 -0.000000385 96 1 0.000001517 -0.000001811 -0.000000273 97 1 0.000000309 0.000001733 -0.000000936 98 6 -0.000016065 0.000001506 -0.000006359 99 1 0.000007317 -0.000003964 -0.000005878 100 1 0.000000206 0.000002556 0.000004025 101 1 0.000005430 0.000001249 0.000003018 102 6 -0.000005788 -0.000014896 0.000003018 103 1 0.000003457 -0.000000073 -0.000000696 104 6 -0.000014388 -0.000011076 -0.000002226 105 1 0.000008683 0.000001575 -0.000000796 106 1 0.000007734 -0.000003351 0.000001994 107 1 -0.000003050 -0.000006424 0.000006427 108 6 0.000004419 -0.000011099 -0.000004326 109 1 0.000010231 -0.000001868 0.000005939 110 1 0.000000210 -0.000000241 0.000004363 111 1 0.000010540 -0.000002720 -0.000007000 112 6 -0.000003142 -0.000015301 0.000017758 113 1 0.000000427 -0.000003525 0.000004259 114 1 -0.000005861 -0.000001774 -0.000006490 115 1 -0.000001961 0.000004927 0.000000125 116 6 0.000000056 -0.000019994 0.000010114 117 1 -0.000004233 -0.000003273 0.000000283 118 1 -0.000000202 -0.000005473 0.000005438 119 1 -0.000001358 -0.000006131 -0.000005488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050438 RMS 0.000011240 Leave Link 716 at Sun Oct 8 09:30:56 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152196 RMS 0.000018991 Search for a local minimum. Step number 89 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18991D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 1.22D-06 DEPred=-9.25D-06 R=-1.32D-01 Trust test=-1.32D-01 RLast= 5.54D-02 DXMaxT set to 1.68D-01 ITU= -1 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 -1 ITU= 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 1 ITU= 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00166 0.00212 0.00225 0.00226 0.00230 Eigenvalues --- 0.00232 0.00234 0.00235 0.00240 0.00246 Eigenvalues --- 0.00255 0.00265 0.00273 0.00279 0.00293 Eigenvalues --- 0.00322 0.00405 0.00516 0.00726 0.00786 Eigenvalues --- 0.00882 0.00954 0.01050 0.01117 0.01253 Eigenvalues --- 0.01278 0.01295 0.01375 0.01391 0.01431 Eigenvalues --- 0.01475 0.01553 0.01903 0.01922 0.02044 Eigenvalues --- 0.02085 0.02102 0.02109 0.02119 0.02124 Eigenvalues --- 0.02127 0.02132 0.02152 0.02159 0.02164 Eigenvalues --- 0.02173 0.02180 0.02185 0.02193 0.02197 Eigenvalues --- 0.02211 0.02255 0.02447 0.02486 0.02615 Eigenvalues --- 0.02687 0.02776 0.03358 0.03625 0.03644 Eigenvalues --- 0.03761 0.03774 0.03826 0.03954 0.04013 Eigenvalues --- 0.04072 0.04130 0.04265 0.04712 0.04829 Eigenvalues --- 0.04875 0.04896 0.04965 0.04983 0.05063 Eigenvalues --- 0.05111 0.05192 0.05251 0.05331 0.05349 Eigenvalues --- 0.05360 0.05374 0.05403 0.05420 0.05432 Eigenvalues --- 0.05444 0.05445 0.05449 0.05456 0.05458 Eigenvalues --- 0.05470 0.05473 0.05488 0.05502 0.05510 Eigenvalues --- 0.05530 0.05540 0.05543 0.05548 0.05550 Eigenvalues --- 0.05561 0.05573 0.05578 0.05579 0.05593 Eigenvalues --- 0.05597 0.05615 0.05615 0.05617 0.05666 Eigenvalues --- 0.05683 0.05729 0.05784 0.05835 0.05909 Eigenvalues --- 0.06032 0.06183 0.06568 0.06665 0.07707 Eigenvalues --- 0.08313 0.08986 0.09495 0.10906 0.12458 Eigenvalues --- 0.12839 0.13274 0.14187 0.14579 0.14901 Eigenvalues --- 0.15167 0.15309 0.15461 0.15526 0.15616 Eigenvalues --- 0.15746 0.15832 0.15871 0.15947 0.15956 Eigenvalues --- 0.15972 0.15981 0.15983 0.15991 0.15993 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16003 0.16005 Eigenvalues --- 0.16006 0.16007 0.16011 0.16012 0.16014 Eigenvalues --- 0.16016 0.16024 0.16024 0.16027 0.16034 Eigenvalues --- 0.16049 0.16051 0.16052 0.16059 0.16072 Eigenvalues --- 0.16081 0.16094 0.16115 0.16120 0.16148 Eigenvalues --- 0.16161 0.16186 0.16220 0.16223 0.16284 Eigenvalues --- 0.16340 0.16351 0.16416 0.16535 0.16594 Eigenvalues --- 0.16966 0.17042 0.17316 0.17355 0.17859 Eigenvalues --- 0.18110 0.18302 0.18561 0.18697 0.18896 Eigenvalues --- 0.19095 0.19306 0.19812 0.20077 0.20823 Eigenvalues --- 0.21241 0.21919 0.22145 0.22194 0.22228 Eigenvalues --- 0.22461 0.23241 0.23527 0.23610 0.23755 Eigenvalues --- 0.24180 0.24694 0.24830 0.24902 0.25141 Eigenvalues --- 0.25390 0.25761 0.26605 0.27555 0.27767 Eigenvalues --- 0.27856 0.28052 0.28186 0.28260 0.28322 Eigenvalues --- 0.28330 0.28402 0.28427 0.28446 0.28493 Eigenvalues --- 0.28592 0.28621 0.28733 0.28859 0.28966 Eigenvalues --- 0.28987 0.29645 0.29779 0.30116 0.30190 Eigenvalues --- 0.30881 0.31221 0.31357 0.31932 0.32564 Eigenvalues --- 0.33583 0.33635 0.33709 0.33769 0.33773 Eigenvalues --- 0.33788 0.33791 0.33797 0.33803 0.33807 Eigenvalues --- 0.33808 0.33815 0.33824 0.33831 0.33840 Eigenvalues --- 0.33846 0.33851 0.33870 0.33877 0.33884 Eigenvalues --- 0.33887 0.33898 0.33903 0.33909 0.33915 Eigenvalues --- 0.33921 0.33926 0.33928 0.33935 0.33939 Eigenvalues --- 0.33954 0.33960 0.33994 0.34025 0.34037 Eigenvalues --- 0.34042 0.34047 0.34070 0.34092 0.34118 Eigenvalues --- 0.34141 0.34233 0.34261 0.34293 0.34334 Eigenvalues --- 0.34382 0.34405 0.34470 0.34518 0.34576 Eigenvalues --- 0.34692 0.34745 0.34789 0.34909 0.34916 Eigenvalues --- 0.34919 0.34921 0.34925 0.34974 0.35004 Eigenvalues --- 0.35022 0.35049 0.35104 0.35159 0.35249 Eigenvalues --- 0.35365 0.35487 0.35965 0.36560 0.37382 Eigenvalues --- 0.38118 0.38259 0.39439 0.39981 0.40500 Eigenvalues --- 0.42425 0.42995 0.43234 0.43734 0.44595 Eigenvalues --- 0.45191 0.45226 0.45296 0.45487 0.45565 Eigenvalues --- 0.45592 0.45781 0.46541 0.46620 0.46672 Eigenvalues --- 0.46954 0.47175 0.48486 0.54667 0.64329 Eigenvalues --- 0.72219 0.78171 0.91710 1.06696 1.14900 Eigenvalues --- 1.82018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-4.10288845D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.80D-05 SmlDif= 1.00D-05 RMS Error= 0.4952396407D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71452 0.36384 -0.03768 -0.14456 0.10387 Iteration 1 RMS(Cart)= 0.00231663 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73382 -0.00005 0.00000 -0.00008 -0.00008 4.73374 R2 3.79565 -0.00002 0.00016 -0.00001 0.00015 3.79580 R3 3.80647 -0.00001 -0.00011 0.00016 0.00006 3.80653 R4 4.68862 -0.00004 -0.00017 -0.00029 -0.00046 4.68816 R5 3.80514 -0.00006 0.00005 -0.00007 -0.00002 3.80512 R6 3.81035 0.00000 -0.00001 -0.00005 -0.00006 3.81029 R7 2.68020 -0.00001 0.00000 0.00002 0.00001 2.68021 R8 2.68544 -0.00003 0.00003 -0.00004 -0.00002 2.68542 R9 2.65124 0.00000 0.00001 -0.00001 0.00000 2.65124 R10 2.88333 0.00002 -0.00001 0.00001 0.00000 2.88333 R11 2.05704 0.00000 0.00000 0.00001 0.00000 2.05704 R12 2.63072 0.00000 -0.00002 0.00001 -0.00001 2.63071 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.62995 0.00000 0.00000 0.00000 0.00000 2.62995 R15 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R16 2.64976 -0.00001 -0.00002 0.00000 -0.00002 2.64974 R17 2.88832 -0.00003 -0.00003 -0.00004 -0.00007 2.88825 R18 2.07054 0.00001 0.00000 0.00000 -0.00001 2.07054 R19 2.91392 -0.00001 0.00002 -0.00005 -0.00003 2.91389 R20 2.91180 0.00001 0.00000 0.00002 0.00002 2.91181 R21 2.07500 0.00000 0.00000 0.00000 0.00000 2.07501 R22 2.07508 0.00000 0.00000 0.00001 0.00001 2.07509 R23 2.07396 0.00000 -0.00001 0.00000 -0.00001 2.07395 R24 2.07417 0.00000 0.00003 0.00001 0.00004 2.07421 R25 2.07594 0.00001 0.00000 0.00000 0.00001 2.07595 R26 2.07668 0.00000 0.00000 0.00000 0.00000 2.07669 R27 2.06425 -0.00003 -0.00003 -0.00006 -0.00009 2.06416 R28 2.90987 -0.00001 0.00001 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0.00000 0.00033 -0.00041 -0.00009 -2.08880 D251 2.01629 0.00000 0.00023 -0.00042 -0.00020 2.01609 D252 -3.13832 -0.00001 -0.00002 -0.00035 -0.00037 -3.13869 D253 1.08917 -0.00001 -0.00001 -0.00037 -0.00038 1.08879 D254 -1.08901 -0.00001 -0.00011 -0.00038 -0.00049 -1.08950 D255 3.13600 0.00000 0.00003 -0.00007 -0.00004 3.13596 D256 -0.01429 0.00000 0.00009 -0.00011 -0.00002 -0.01431 D257 -0.01122 0.00000 0.00005 -0.00014 -0.00009 -0.01132 D258 3.12167 0.00000 0.00011 -0.00018 -0.00007 3.12160 D259 -3.12485 0.00000 0.00001 -0.00001 0.00000 -3.12485 D260 0.02235 0.00000 0.00002 0.00009 0.00011 0.02245 D261 0.00805 0.00000 0.00007 -0.00004 0.00002 0.00807 D262 -3.12794 0.00001 0.00008 0.00005 0.00013 -3.12781 D263 0.00278 -0.00001 -0.00005 0.00012 0.00007 0.00285 D264 -3.08697 -0.00001 -0.00014 -0.00007 -0.00021 -3.08718 D265 -3.13318 0.00000 -0.00004 0.00022 0.00018 -3.13301 D266 0.06025 0.00000 -0.00013 0.00002 -0.00011 0.06014 D267 0.62539 0.00000 0.00021 0.00039 0.00060 0.62599 D268 -1.40430 0.00001 0.00012 0.00035 0.00047 -1.40383 D269 2.69794 0.00000 0.00014 0.00042 0.00056 2.69851 D270 -2.56938 0.00001 0.00030 0.00058 0.00089 -2.56849 D271 1.68411 0.00001 0.00021 0.00055 0.00077 1.68487 D272 -0.49683 0.00000 0.00023 0.00062 0.00086 -0.49598 D273 -1.07452 0.00000 0.00001 -0.00022 -0.00020 -1.07472 D274 3.12393 0.00000 0.00000 -0.00020 -0.00020 3.12373 D275 1.03619 0.00000 -0.00001 -0.00017 -0.00018 1.03601 D276 3.12937 0.00000 0.00008 -0.00023 -0.00015 3.12922 D277 1.04463 0.00000 0.00007 -0.00021 -0.00015 1.04448 D278 -1.04311 0.00000 0.00006 -0.00019 -0.00013 -1.04324 D279 1.10179 0.00000 0.00011 -0.00025 -0.00014 1.10164 D280 -0.98295 0.00000 0.00010 -0.00024 -0.00014 -0.98309 D281 -3.07069 0.00000 0.00009 -0.00021 -0.00012 -3.07081 D282 -0.98115 0.00000 0.00014 -0.00012 0.00002 -0.98112 D283 -3.07572 0.00000 0.00014 -0.00009 0.00005 -3.07567 D284 1.11674 0.00000 0.00013 -0.00011 0.00002 1.11676 D285 1.08757 0.00000 0.00006 -0.00019 -0.00013 1.08744 D286 -1.00700 0.00000 0.00006 -0.00017 -0.00010 -1.00710 D287 -3.09772 0.00000 0.00005 -0.00018 -0.00013 -3.09786 D288 3.11005 0.00000 0.00010 -0.00020 -0.00010 3.10995 D289 1.01549 0.00000 0.00010 -0.00018 -0.00008 1.01541 D290 -1.07524 0.00000 0.00009 -0.00020 -0.00011 -1.07535 D291 -1.11251 0.00001 0.00026 -0.00001 0.00025 -1.11226 D292 3.07668 0.00001 0.00031 0.00001 0.00032 3.07701 D293 0.97218 0.00001 0.00030 0.00003 0.00033 0.97251 D294 3.13520 0.00000 0.00022 -0.00012 0.00011 3.13531 D295 1.04121 0.00000 0.00027 -0.00009 0.00018 1.04139 D296 -1.06330 0.00000 0.00027 -0.00008 0.00019 -1.06311 D297 1.11106 -0.00001 0.00017 -0.00002 0.00015 1.11121 D298 -0.98294 -0.00001 0.00022 0.00001 0.00023 -0.98271 D299 -3.08744 0.00000 0.00021 0.00002 0.00023 -3.08721 D300 -0.90691 0.00000 -0.00044 -0.00044 -0.00088 -0.90779 D301 -3.00285 0.00000 -0.00045 -0.00046 -0.00091 -3.00376 D302 1.20688 0.00000 -0.00045 -0.00044 -0.00089 1.20599 D303 1.17552 0.00000 -0.00054 -0.00036 -0.00089 1.17463 D304 -0.92042 0.00000 -0.00055 -0.00038 -0.00092 -0.92135 D305 -2.99387 -0.00001 -0.00055 -0.00035 -0.00090 -2.99477 D306 -3.07820 0.00000 -0.00046 -0.00047 -0.00093 -3.07913 D307 1.10904 -0.00001 -0.00047 -0.00049 -0.00096 1.10808 D308 -0.96441 -0.00001 -0.00047 -0.00047 -0.00094 -0.96535 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012929 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-7.470955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 09:30:57 2017, MaxMem= 2147483648 cpu: 8.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.69D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963450 -0.294504 0.861090 2 33 0 -1.932337 0.062516 0.805811 3 32 0 -0.001216 -0.366688 -0.691274 4 6 0 3.414158 -1.574545 0.321067 5 6 0 3.147371 -2.815612 -0.311521 6 6 0 4.225840 -3.586131 -0.771457 7 1 0 4.020136 -4.520468 -1.290704 8 6 0 5.544145 -3.189035 -0.565651 9 1 0 6.367009 -3.798548 -0.935971 10 6 0 5.797689 -2.024135 0.152392 11 1 0 6.824688 -1.734164 0.367249 12 6 0 4.755230 -1.210054 0.617870 13 6 0 1.747069 -3.380780 -0.530121 14 1 0 1.023329 -2.757716 0.007010 15 6 0 1.598498 -4.800295 0.053450 16 1 0 2.238133 -5.521231 -0.472691 17 1 0 0.557027 -5.133074 -0.048526 18 1 0 1.868173 -4.815578 1.117181 19 6 0 1.361628 -3.359994 -2.021855 20 1 0 1.426787 -2.344651 -2.433696 21 1 0 0.332220 -3.718682 -2.157717 22 1 0 2.037634 -4.006091 -2.599120 23 6 0 5.150444 -0.010872 1.479131 24 1 0 4.244729 0.502263 1.810043 25 6 0 6.001592 1.015651 0.709169 26 1 0 6.942024 0.560840 0.368348 27 1 0 6.250917 1.862552 1.362701 28 1 0 5.461285 1.398866 -0.162338 29 6 0 5.874730 -0.477377 2.760212 30 1 0 5.258396 -1.191867 3.321147 31 1 0 6.087198 0.386499 3.405294 32 1 0 6.828626 -0.965230 2.519301 33 6 0 2.676770 1.401553 0.041282 34 6 0 3.034673 1.496576 -1.327129 35 6 0 3.446341 2.742035 -1.827671 36 1 0 3.731535 2.818074 -2.875472 37 6 0 3.497407 3.871635 -1.017092 38 1 0 3.813482 4.829001 -1.428740 39 6 0 3.148927 3.768435 0.328502 40 1 0 3.199888 4.652079 0.959777 41 6 0 2.746177 2.545121 0.881164 42 6 0 3.021852 0.329277 -2.312156 43 1 0 2.621039 -0.552448 -1.809677 44 6 0 4.449424 -0.031838 -2.769060 45 1 0 4.914563 0.814907 -3.292474 46 1 0 4.415879 -0.885758 -3.459140 47 1 0 5.075818 -0.303471 -1.913633 48 6 0 2.117610 0.608074 -3.529086 49 1 0 1.094549 0.844392 -3.212915 50 1 0 2.087604 -0.277110 -4.179360 51 1 0 2.496751 1.450803 -4.122737 52 6 0 2.368005 2.486712 2.362597 53 1 0 2.593361 1.474412 2.725218 54 6 0 0.851907 2.700047 2.545539 55 1 0 0.569496 3.706605 2.214528 56 1 0 0.572386 2.586229 3.602076 57 1 0 0.276671 1.973126 1.958670 58 6 0 3.162131 3.457279 3.254921 59 1 0 4.242948 3.351932 3.094204 60 1 0 2.942146 3.247057 4.309684 61 1 0 2.885781 4.502893 3.063499 62 6 0 -3.063881 1.632075 0.248495 63 6 0 -2.557448 2.755047 -0.453801 64 6 0 -3.460788 3.720783 -0.922755 65 1 0 -3.077070 4.566675 -1.490037 66 6 0 -4.825749 3.626689 -0.666420 67 1 0 -5.510663 4.382623 -1.047607 68 6 0 -5.300108 2.576220 0.113891 69 1 0 -6.358034 2.524967 0.365529 70 6 0 -4.440589 1.577864 0.594857 71 6 0 -1.075535 2.998134 -0.725908 72 1 0 -0.488268 2.270438 -0.155899 73 6 0 -0.623215 4.394726 -0.252960 74 1 0 -1.063630 5.186390 -0.873868 75 1 0 0.469266 4.467421 -0.326724 76 1 0 -0.920423 4.573567 0.787534 77 6 0 -0.725880 2.810510 -2.213937 78 1 0 -0.981476 1.801565 -2.558867 79 1 0 0.350001 2.960990 -2.368466 80 1 0 -1.277401 3.535397 -2.828902 81 6 0 -5.052329 0.532884 1.530054 82 1 0 -4.268044 -0.157775 1.855106 83 6 0 -3.041852 -1.408883 -0.012420 84 6 0 -3.481758 -1.365453 -1.357414 85 6 0 -4.298312 -2.405715 -1.831088 86 1 0 -4.648489 -2.368856 -2.861269 87 6 0 -4.658664 -3.474627 -1.018513 88 1 0 -5.297079 -4.267898 -1.404735 89 6 0 -4.188131 -3.529781 0.292978 90 1 0 -4.459916 -4.375591 0.919377 91 6 0 -3.379409 -2.512426 0.815351 92 6 0 -3.096421 -0.284070 -2.362208 93 1 0 -2.464821 0.451138 -1.863276 94 6 0 -4.320309 0.481093 -2.898805 95 1 0 -5.004640 -0.194532 -3.430398 96 1 0 -3.993355 1.258612 -3.602289 97 1 0 -4.866116 0.963505 -2.081449 98 6 0 -2.267761 -0.880987 -3.517982 99 1 0 -1.377821 -1.399017 -3.135050 100 1 0 -1.940609 -0.081645 -4.197317 101 1 0 -2.859482 -1.602891 -4.096845 102 6 0 -2.825585 -2.644750 2.232920 103 1 0 -2.761621 -1.634675 2.663604 104 6 0 -1.388458 -3.208908 2.174071 105 1 0 -1.401963 -4.224314 1.754462 106 1 0 -0.945737 -3.250955 3.178972 107 1 0 -0.746115 -2.586879 1.536630 108 6 0 -3.693705 -3.479770 3.189135 109 1 0 -4.734002 -3.128995 3.192763 110 1 0 -3.293845 -3.401622 4.208448 111 1 0 -3.689739 -4.543478 2.914693 112 6 0 -6.147920 -0.304373 0.845148 113 1 0 -6.554383 -1.040734 1.551673 114 1 0 -5.750333 -0.840205 -0.022484 115 1 0 -6.974208 0.338988 0.512450 116 6 0 -5.593230 1.207276 2.809154 117 1 0 -4.806426 1.784637 3.311655 118 1 0 -5.969699 0.444006 3.504347 119 1 0 -6.419351 1.890635 2.572231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760007 0.0417405 0.0355670 Leave Link 202 at Sun Oct 8 09:30:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.5999530661 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359305922 Hartrees. Nuclear repulsion after empirical dispersion term = 10965.2640224739 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 09:30:58 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.49D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8717926073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 09:38:17 2017, MaxMem= 2147483648 cpu: 3507.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 09:38:17 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000006 0.000122 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 09:38:34 2017, MaxMem= 2147483648 cpu: 134.0 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22770752357 DIIS: error= 6.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22770752357 IErMin= 1 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.32D-04 OVMax= 5.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 E= -8421.22772398683 Delta-E= -0.000016463269 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22772398683 IErMin= 2 ErrMin= 5.41D-06 ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01 0.987D+00 Coeff: 0.129D-01 0.987D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.67D-04 DE=-1.65D-05 OVMax= 4.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.51D-01 E= -8421.22772285328 Delta-E= 0.000001133554 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22772398683 IErMin= 2 ErrMin= 5.41D-06 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 5.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.735D+00 0.267D+00 Coeff: -0.192D-02 0.735D+00 0.267D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=2.96D-04 DE= 1.13D-06 OVMax= 3.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 9.82D-01 3.02D-01 E= -8421.22772415152 Delta-E= -0.000001298242 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22772415152 IErMin= 4 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-08 BMatP= 5.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.408D+00 0.169D+00 0.425D+00 Coeff: -0.171D-02 0.408D+00 0.169D+00 0.425D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.63D-05 DE=-1.30D-06 OVMax= 4.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.51D-08 CP: 1.00D+00 9.85D-01 3.01D-01 6.33D-01 E= -8421.22772417117 Delta-E= -0.000000019652 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772417117 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 7.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-03 0.181D+00 0.808D-01 0.294D+00 0.445D+00 Coeff: -0.846D-03 0.181D+00 0.808D-01 0.294D+00 0.445D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=8.93D-06 DE=-1.97D-08 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 9.86D-01 3.02D-01 6.02D-01 6.91D-01 E= -8421.22772417366 Delta-E= -0.000000002481 Rises=F Damp=F DIIS: error= 4.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772417366 IErMin= 6 ErrMin= 4.71D-07 ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.590D-01 0.290D-01 0.131D+00 0.295D+00 0.486D+00 Coeff: -0.296D-03 0.590D-01 0.290D-01 0.131D+00 0.295D+00 0.486D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=3.02D-06 DE=-2.48D-09 OVMax= 1.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.85D-01 3.05D-01 6.10D-01 7.26D-01 CP: 7.97D-01 E= -8421.22772417345 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -8421.22772417366 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-04 0.175D-01 0.988D-02 0.572D-01 0.160D+00 0.374D+00 Coeff-Com: 0.382D+00 Coeff: -0.992D-04 0.175D-01 0.988D-02 0.572D-01 0.160D+00 0.374D+00 Coeff: 0.382D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=3.06D-06 DE= 2.04D-10 OVMax= 1.83D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 9.86D-01 3.04D-01 6.18D-01 7.37D-01 CP: 8.96D-01 4.60D-01 E= -8421.22772417278 Delta-E= 0.000000000669 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -8421.22772417366 IErMin= 8 ErrMin= 9.40D-08 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.190D-02 0.197D-02 0.205D-01 0.740D-01 0.217D+00 Coeff-Com: 0.331D+00 0.354D+00 Coeff: -0.218D-04 0.190D-02 0.197D-02 0.205D-01 0.740D-01 0.217D+00 Coeff: 0.331D+00 0.354D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=1.70D-06 DE= 6.69D-10 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.82D-09 CP: 1.00D+00 9.85D-01 3.05D-01 6.20D-01 7.42D-01 CP: 8.90D-01 7.34D-01 5.32D-01 E= -8421.22772417352 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -8421.22772417366 IErMin= 9 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-08-0.163D-02-0.180D-03 0.632D-02 0.307D-01 0.105D+00 Coeff-Com: 0.194D+00 0.284D+00 0.382D+00 Coeff: 0.257D-08-0.163D-02-0.180D-03 0.632D-02 0.307D-01 0.105D+00 Coeff: 0.194D+00 0.284D+00 0.382D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=6.29D-07 DE=-7.35D-10 OVMax= 3.53D-06 SCF Done: E(UB97D) = -8421.22772417 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403770338880D+03 PE=-4.193769266988D+04 EE= 1.414743058435D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 09:49:37 2017, MaxMem= 2147483648 cpu: 5205.0 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 09:49:39 2017, MaxMem= 2147483648 cpu: 15.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 09:49:39 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 09:51:35 2017, MaxMem= 2147483648 cpu: 926.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.22108097D-01 2.98144826D-02-8.32058296D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000027515 0.000014956 -0.000030427 2 33 -0.000011296 0.000006687 0.000025571 3 32 -0.000030950 0.000014456 0.000005223 4 6 0.000000308 0.000016932 0.000002498 5 6 0.000001170 -0.000013105 -0.000019574 6 6 0.000001720 0.000009485 0.000004927 7 1 0.000000817 0.000004688 0.000004328 8 6 -0.000000850 0.000000145 -0.000003020 9 1 0.000002280 0.000007444 -0.000001571 10 6 0.000002145 0.000003231 -0.000002928 11 1 0.000000477 0.000002773 -0.000004338 12 6 0.000008129 -0.000003499 -0.000003135 13 6 -0.000002489 0.000011742 0.000023111 14 1 0.000002708 -0.000005140 0.000000481 15 6 0.000004329 -0.000002801 -0.000002326 16 1 0.000004861 0.000010281 -0.000001646 17 1 0.000004884 -0.000002149 0.000000448 18 1 0.000002565 0.000002200 -0.000001367 19 6 0.000000343 -0.000004257 -0.000009628 20 1 0.000007431 0.000004296 0.000004167 21 1 0.000007879 -0.000000381 -0.000002469 22 1 0.000004375 0.000005063 0.000005132 23 6 -0.000007731 -0.000004581 -0.000007963 24 1 0.000001220 0.000000660 -0.000006091 25 6 0.000000432 0.000014163 -0.000002677 26 1 -0.000005489 0.000004086 -0.000004594 27 1 -0.000007757 0.000003506 -0.000003806 28 1 -0.000001498 0.000006235 -0.000006402 29 6 -0.000005738 0.000008254 0.000003480 30 1 0.000000379 0.000001485 -0.000002634 31 1 -0.000002766 0.000004478 -0.000004222 32 1 -0.000000430 0.000002797 -0.000001006 33 6 -0.000012647 0.000007720 0.000030570 34 6 0.000012707 0.000002994 -0.000012915 35 6 -0.000004999 0.000005539 0.000001454 36 1 -0.000003277 0.000004200 -0.000000912 37 6 -0.000001460 0.000004094 -0.000008409 38 1 0.000000794 0.000002761 -0.000001966 39 6 0.000008422 0.000013590 0.000006463 40 1 -0.000008551 -0.000004770 0.000007396 41 6 -0.000015985 0.000007039 -0.000008795 42 6 -0.000007759 0.000007081 0.000000697 43 1 0.000004450 0.000003067 -0.000008773 44 6 0.000011824 0.000003906 0.000000990 45 1 -0.000002374 0.000003793 -0.000001223 46 1 0.000000663 0.000005174 -0.000003489 47 1 -0.000005154 0.000006088 0.000003595 48 6 -0.000005958 0.000006998 -0.000004381 49 1 0.000010436 -0.000003337 0.000004436 50 1 0.000002136 0.000002080 0.000000663 51 1 0.000001482 0.000002826 -0.000004848 52 6 -0.000002051 -0.000016404 -0.000019214 53 1 -0.000010255 -0.000010540 0.000010830 54 6 0.000006280 0.000001208 0.000007097 55 1 -0.000001790 -0.000003135 -0.000001776 56 1 -0.000004160 0.000002788 -0.000004854 57 1 -0.000000130 -0.000011085 -0.000003450 58 6 0.000004142 0.000003085 -0.000013010 59 1 -0.000002753 0.000003799 -0.000003807 60 1 0.000000763 0.000003616 -0.000002267 61 1 -0.000008255 -0.000003763 -0.000002952 62 6 -0.000012513 -0.000017135 0.000010920 63 6 0.000010019 0.000007075 0.000007967 64 6 -0.000015252 -0.000001915 0.000000466 65 1 -0.000003602 -0.000007890 0.000000259 66 6 0.000002227 -0.000006371 0.000004034 67 1 -0.000002584 -0.000004760 -0.000000854 68 6 0.000003467 -0.000005425 -0.000002548 69 1 -0.000001445 -0.000005194 0.000000519 70 6 -0.000007734 -0.000022257 0.000018696 71 6 -0.000013662 -0.000008346 -0.000026653 72 1 0.000001200 -0.000002767 0.000002823 73 6 -0.000004319 0.000005731 0.000011402 74 1 -0.000000743 0.000000379 -0.000002605 75 1 -0.000010472 -0.000002406 -0.000000236 76 1 0.000000325 0.000000679 0.000006449 77 6 0.000003129 -0.000003437 0.000004356 78 1 0.000000472 -0.000000573 0.000004669 79 1 -0.000011735 0.000008041 -0.000002774 80 1 -0.000002444 -0.000002408 -0.000000351 81 6 -0.000000251 0.000017102 -0.000013381 82 1 -0.000006931 0.000006028 0.000004836 83 6 0.000021636 0.000001948 0.000008670 84 6 -0.000009893 0.000004878 -0.000002774 85 6 0.000007749 -0.000006746 0.000006705 86 1 0.000004541 -0.000004204 0.000002350 87 6 0.000000876 0.000000598 0.000007317 88 1 0.000006002 -0.000003573 0.000003899 89 6 0.000002097 0.000003938 -0.000013663 90 1 0.000003277 -0.000004501 -0.000001580 91 6 0.000002581 -0.000025768 -0.000001987 92 6 0.000020488 -0.000002872 -0.000000560 93 1 0.000006559 -0.000002934 -0.000008155 94 6 -0.000007246 -0.000001197 0.000000211 95 1 0.000002300 -0.000001921 0.000001761 96 1 0.000001672 -0.000001342 -0.000001094 97 1 -0.000001281 0.000001248 -0.000004801 98 6 -0.000004722 0.000003025 -0.000006322 99 1 0.000005458 -0.000000180 -0.000001680 100 1 0.000002140 0.000001484 0.000002061 101 1 0.000005559 -0.000000085 0.000003874 102 6 -0.000000717 -0.000007269 0.000008217 103 1 0.000003884 -0.000002913 -0.000004016 104 6 -0.000004198 -0.000002327 -0.000004840 105 1 0.000008099 -0.000000996 0.000000992 106 1 0.000002874 -0.000002658 0.000002518 107 1 0.000007417 -0.000004387 0.000004999 108 6 0.000002042 -0.000004713 0.000008756 109 1 0.000004416 -0.000003105 -0.000002329 110 1 0.000002341 -0.000001246 0.000004156 111 1 0.000006546 -0.000005153 0.000010269 112 6 -0.000001624 -0.000013482 0.000012078 113 1 0.000002683 -0.000004258 0.000003544 114 1 0.000000729 -0.000003670 -0.000003515 115 1 0.000000362 -0.000002826 -0.000000594 116 6 0.000000061 -0.000015996 0.000009666 117 1 -0.000004088 -0.000004884 -0.000000957 118 1 -0.000001147 -0.000005963 0.000002909 119 1 -0.000002136 -0.000004639 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030950 RMS 0.000007633 Leave Link 716 at Sun Oct 8 09:51:35 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141365 RMS 0.000013808 Search for a local minimum. Step number 90 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13808D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -1.63D-06 DEPred=-7.47D-07 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 2.8270D-01 3.6654D-02 Trust test= 2.18D+00 RLast= 1.22D-02 DXMaxT set to 1.68D-01 ITU= 1 -1 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 0 ITU= -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 -1 ITU= 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00193 0.00209 0.00225 0.00226 0.00230 Eigenvalues --- 0.00232 0.00233 0.00237 0.00240 0.00245 Eigenvalues --- 0.00257 0.00263 0.00270 0.00283 0.00293 Eigenvalues --- 0.00319 0.00403 0.00523 0.00729 0.00810 Eigenvalues --- 0.00892 0.00960 0.01051 0.01126 0.01249 Eigenvalues --- 0.01292 0.01299 0.01376 0.01398 0.01434 Eigenvalues --- 0.01469 0.01587 0.01887 0.01921 0.02048 Eigenvalues --- 0.02085 0.02102 0.02109 0.02119 0.02124 Eigenvalues --- 0.02126 0.02130 0.02152 0.02161 0.02164 Eigenvalues --- 0.02174 0.02181 0.02186 0.02194 0.02199 Eigenvalues --- 0.02210 0.02268 0.02450 0.02568 0.02594 Eigenvalues --- 0.02703 0.02786 0.03446 0.03623 0.03658 Eigenvalues --- 0.03762 0.03785 0.03829 0.03950 0.04023 Eigenvalues --- 0.04113 0.04128 0.04268 0.04720 0.04852 Eigenvalues --- 0.04880 0.04942 0.04967 0.05000 0.05061 Eigenvalues --- 0.05117 0.05229 0.05251 0.05333 0.05347 Eigenvalues --- 0.05368 0.05374 0.05402 0.05419 0.05432 Eigenvalues --- 0.05444 0.05445 0.05449 0.05455 0.05458 Eigenvalues --- 0.05471 0.05474 0.05492 0.05502 0.05509 Eigenvalues --- 0.05534 0.05542 0.05544 0.05550 0.05553 Eigenvalues --- 0.05562 0.05576 0.05578 0.05582 0.05594 Eigenvalues --- 0.05597 0.05612 0.05616 0.05621 0.05665 Eigenvalues --- 0.05690 0.05734 0.05797 0.05837 0.05915 Eigenvalues --- 0.06044 0.06183 0.06554 0.06882 0.07731 Eigenvalues --- 0.08368 0.09215 0.09544 0.10715 0.12439 Eigenvalues --- 0.12956 0.13293 0.14291 0.14579 0.14892 Eigenvalues --- 0.15156 0.15313 0.15462 0.15540 0.15605 Eigenvalues --- 0.15747 0.15844 0.15892 0.15945 0.15953 Eigenvalues --- 0.15971 0.15978 0.15983 0.15990 0.15993 Eigenvalues --- 0.15995 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16002 0.16004 0.16006 Eigenvalues --- 0.16007 0.16008 0.16010 0.16012 0.16013 Eigenvalues --- 0.16016 0.16021 0.16025 0.16033 0.16036 Eigenvalues --- 0.16046 0.16051 0.16053 0.16060 0.16075 Eigenvalues --- 0.16084 0.16096 0.16115 0.16121 0.16144 Eigenvalues --- 0.16163 0.16180 0.16204 0.16228 0.16294 Eigenvalues --- 0.16347 0.16376 0.16437 0.16542 0.16583 Eigenvalues --- 0.16955 0.17089 0.17338 0.17358 0.17869 Eigenvalues --- 0.18106 0.18293 0.18573 0.18765 0.18891 Eigenvalues --- 0.19121 0.19323 0.19814 0.20042 0.20751 Eigenvalues --- 0.21111 0.21933 0.22148 0.22197 0.22228 Eigenvalues --- 0.22556 0.23175 0.23524 0.23605 0.23754 Eigenvalues --- 0.24212 0.24695 0.24822 0.24910 0.25131 Eigenvalues --- 0.25341 0.25872 0.26576 0.27531 0.27819 Eigenvalues --- 0.27881 0.28079 0.28186 0.28258 0.28321 Eigenvalues --- 0.28332 0.28402 0.28425 0.28440 0.28491 Eigenvalues --- 0.28610 0.28633 0.28733 0.28869 0.28965 Eigenvalues --- 0.28992 0.29621 0.29783 0.30078 0.30248 Eigenvalues --- 0.30905 0.31223 0.31378 0.31935 0.32542 Eigenvalues --- 0.33622 0.33666 0.33723 0.33770 0.33775 Eigenvalues --- 0.33787 0.33791 0.33798 0.33802 0.33807 Eigenvalues --- 0.33808 0.33815 0.33826 0.33831 0.33841 Eigenvalues --- 0.33846 0.33851 0.33871 0.33877 0.33886 Eigenvalues --- 0.33887 0.33898 0.33903 0.33908 0.33914 Eigenvalues --- 0.33921 0.33925 0.33929 0.33935 0.33939 Eigenvalues --- 0.33958 0.33967 0.33999 0.34028 0.34036 Eigenvalues --- 0.34042 0.34055 0.34077 0.34093 0.34119 Eigenvalues --- 0.34142 0.34233 0.34258 0.34285 0.34334 Eigenvalues --- 0.34411 0.34456 0.34470 0.34548 0.34570 Eigenvalues --- 0.34716 0.34756 0.34835 0.34911 0.34916 Eigenvalues --- 0.34919 0.34921 0.34947 0.34975 0.35007 Eigenvalues --- 0.35030 0.35051 0.35112 0.35156 0.35296 Eigenvalues --- 0.35368 0.35510 0.35973 0.36604 0.37443 Eigenvalues --- 0.38124 0.38348 0.39472 0.39978 0.40629 Eigenvalues --- 0.42418 0.42992 0.43285 0.43735 0.44605 Eigenvalues --- 0.45198 0.45234 0.45325 0.45496 0.45561 Eigenvalues --- 0.45596 0.45779 0.46555 0.46624 0.46677 Eigenvalues --- 0.47015 0.47202 0.48568 0.55486 0.64126 Eigenvalues --- 0.73214 0.78193 0.91899 1.06090 1.15387 Eigenvalues --- 1.80049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.53502416D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.49D-06 SmlDif= 1.00D-05 RMS Error= 0.2411143173D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.01330 0.01856 -0.05069 -0.02410 0.04294 Iteration 1 RMS(Cart)= 0.00170829 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 6.85D-03 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73374 -0.00005 -0.00006 -0.00013 -0.00019 4.73355 R2 3.79580 0.00000 0.00004 0.00005 0.00009 3.79590 R3 3.80653 -0.00001 0.00000 0.00001 0.00001 3.80654 R4 4.68816 -0.00001 -0.00004 -0.00006 -0.00010 4.68807 R5 3.80512 -0.00004 0.00000 0.00004 0.00003 3.80515 R6 3.81029 0.00002 0.00001 0.00007 0.00008 3.81038 R7 2.68021 -0.00002 -0.00001 0.00001 0.00001 2.68022 R8 2.68542 0.00000 0.00001 0.00001 0.00002 2.68544 R9 2.65124 0.00000 0.00000 0.00000 0.00000 2.65123 R10 2.88333 0.00000 0.00001 -0.00002 -0.00002 2.88332 R11 2.05704 0.00000 0.00000 0.00000 -0.00001 2.05703 R12 2.63071 0.00000 -0.00001 -0.00001 -0.00001 2.63069 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.62995 0.00000 0.00000 -0.00001 -0.00001 2.62994 R15 2.05709 0.00000 -0.00001 0.00000 0.00000 2.05708 R16 2.64974 0.00000 0.00000 0.00001 0.00001 2.64976 R17 2.88825 -0.00001 0.00001 0.00000 0.00001 2.88826 R18 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R19 2.91389 0.00000 0.00001 -0.00003 -0.00002 2.91387 R20 2.91181 0.00001 0.00001 0.00003 0.00004 2.91185 R21 2.07501 0.00000 0.00000 0.00001 0.00001 2.07502 R22 2.07509 0.00000 0.00000 -0.00001 -0.00001 2.07508 R23 2.07395 0.00000 0.00000 0.00000 -0.00001 2.07395 R24 2.07421 0.00000 0.00001 -0.00001 0.00000 2.07421 R25 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R26 2.07669 0.00000 0.00000 0.00000 0.00000 2.07668 R27 2.06416 0.00000 0.00000 -0.00001 -0.00002 2.06414 R28 2.90984 0.00000 0.00001 -0.00003 -0.00002 2.90982 R29 2.91740 0.00001 0.00000 0.00003 0.00003 2.91743 R30 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R31 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R32 2.06863 0.00000 0.00000 -0.00001 -0.00001 2.06862 R33 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 R34 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R35 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R36 2.67893 0.00000 0.00000 0.00004 0.00003 2.67897 R37 2.68445 0.00002 0.00000 0.00005 0.00005 2.68450 R38 2.65315 -0.00001 0.00000 -0.00001 -0.00001 2.65314 R39 2.88642 0.00000 0.00000 0.00004 0.00004 2.88646 R40 2.05712 0.00000 0.00000 0.00000 0.00000 2.05711 R41 2.62913 0.00000 0.00000 -0.00002 -0.00002 2.62911 R42 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R43 2.63392 0.00000 0.00000 0.00002 0.00002 2.63394 R44 2.05445 0.00001 0.00000 0.00001 0.00001 2.05445 R45 2.64841 -0.00001 0.00000 -0.00001 -0.00001 2.64840 R46 2.89139 -0.00002 0.00000 0.00001 0.00000 2.89139 R47 2.06195 0.00000 0.00001 -0.00001 0.00000 2.06194 R48 2.91357 -0.00001 0.00000 -0.00002 -0.00002 2.91355 R49 2.91306 0.00000 0.00002 0.00000 0.00001 2.91307 R50 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 R51 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 R52 2.06829 0.00001 0.00000 0.00002 0.00001 2.06830 R53 2.07221 0.00001 0.00000 0.00001 0.00001 2.07223 R54 2.07638 0.00000 0.00000 -0.00001 -0.00001 2.07638 R55 2.07557 0.00000 0.00000 0.00001 0.00001 2.07558 R56 2.07615 0.00000 -0.00001 0.00002 0.00001 2.07616 R57 2.91382 0.00001 0.00004 -0.00002 0.00002 2.91384 R58 2.90851 -0.00001 -0.00001 -0.00005 -0.00005 2.90846 R59 2.07223 0.00000 -0.00002 0.00001 -0.00001 2.07222 R60 2.07643 0.00000 0.00000 -0.00001 -0.00001 2.07641 R61 2.07330 -0.00001 0.00000 -0.00002 -0.00002 2.07328 R62 2.07448 0.00000 0.00000 0.00000 0.00000 2.07448 R63 2.07450 0.00000 0.00000 0.00001 0.00001 2.07450 R64 2.07554 0.00000 0.00000 -0.00001 0.00000 2.07553 R65 2.67965 -0.00003 -0.00001 0.00000 -0.00001 2.67965 R66 2.68463 -0.00002 -0.00001 0.00003 0.00002 2.68465 R67 2.65141 -0.00001 0.00000 -0.00002 -0.00001 2.65139 R68 2.88405 0.00001 0.00003 -0.00004 0.00000 2.88405 R69 2.05675 0.00000 0.00000 0.00001 0.00001 2.05676 R70 2.63051 0.00001 0.00000 -0.00001 -0.00001 2.63050 R71 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R72 2.63031 0.00001 0.00000 0.00000 0.00000 2.63031 R73 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R74 2.65021 0.00001 0.00000 0.00001 0.00001 2.65022 R75 2.89122 0.00001 -0.00001 0.00003 0.00003 2.89125 R76 2.06952 0.00000 0.00001 -0.00002 -0.00001 2.06951 R77 2.91456 0.00000 0.00001 -0.00002 -0.00002 2.91454 R78 2.91023 -0.00001 -0.00003 0.00002 -0.00001 2.91022 R79 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R80 2.07375 0.00001 0.00001 -0.00001 0.00000 2.07374 R81 2.07263 0.00001 0.00000 0.00001 0.00001 2.07264 R82 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R83 2.07358 0.00001 0.00001 0.00000 0.00001 2.07358 R84 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R85 2.06817 0.00001 0.00000 -0.00001 -0.00001 2.06816 R86 2.90945 0.00000 0.00000 -0.00002 -0.00002 2.90943 R87 2.91746 0.00000 0.00000 0.00002 0.00002 2.91747 R88 2.67542 0.00004 0.00001 0.00004 0.00005 2.67547 R89 2.68378 -0.00002 0.00000 -0.00002 -0.00002 2.68376 R90 2.65456 0.00000 0.00001 -0.00001 -0.00001 2.65455 R91 2.88299 0.00001 0.00001 0.00001 0.00002 2.88300 R92 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R93 2.62713 -0.00001 -0.00001 0.00000 0.00000 2.62713 R94 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R95 2.63510 -0.00002 0.00000 -0.00003 -0.00003 2.63508 R96 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R97 2.64691 0.00001 -0.00001 0.00002 0.00002 2.64693 R98 2.88685 0.00000 0.00000 0.00000 0.00001 2.88686 R99 2.06005 -0.00001 0.00000 -0.00001 -0.00001 2.06004 R100 2.91000 -0.00001 -0.00001 0.00000 -0.00001 2.90999 R101 2.91459 0.00001 0.00000 0.00003 0.00003 2.91463 R102 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R103 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R104 2.06897 -0.00001 0.00000 0.00001 0.00000 2.06897 R105 2.07611 0.00000 -0.00001 -0.00001 -0.00001 2.07609 R106 2.07653 0.00000 0.00000 0.00000 0.00000 2.07652 R107 2.07557 0.00000 0.00000 -0.00001 -0.00001 2.07556 R108 2.07856 0.00000 0.00000 -0.00001 -0.00001 2.07855 R109 2.91965 -0.00001 0.00001 -0.00002 -0.00001 2.91964 R110 2.90627 0.00001 0.00000 0.00001 0.00001 2.90628 R111 2.07638 0.00000 0.00000 0.00000 -0.00001 2.07637 R112 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R113 2.07514 0.00000 0.00000 -0.00001 -0.00001 2.07512 R114 2.07463 0.00000 0.00000 0.00000 0.00000 2.07464 R115 2.07439 0.00000 0.00000 0.00000 0.00000 2.07440 R116 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 R117 2.07579 0.00000 0.00000 0.00000 0.00001 2.07580 R118 2.06834 0.00001 0.00000 0.00000 0.00000 2.06835 R119 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R120 2.07432 0.00000 0.00000 -0.00001 -0.00001 2.07432 R121 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R122 2.07491 0.00000 0.00000 0.00000 0.00000 2.07490 A1 1.96219 0.00000 -0.00007 -0.00015 -0.00022 1.96197 A2 1.62061 -0.00006 0.00000 -0.00010 -0.00010 1.62050 A3 1.74304 0.00003 0.00001 0.00002 0.00003 1.74307 A4 1.98806 -0.00005 -0.00002 -0.00003 -0.00004 1.98802 A5 1.62803 -0.00001 -0.00004 -0.00002 -0.00006 1.62796 A6 1.71862 0.00007 -0.00002 0.00000 -0.00002 1.71860 A7 1.80447 -0.00003 0.00007 0.00046 0.00052 1.80499 A8 2.14324 -0.00004 -0.00002 -0.00004 -0.00006 2.14318 A9 2.05101 0.00003 0.00002 0.00006 0.00009 2.05110 A10 2.08876 0.00000 -0.00001 -0.00002 -0.00003 2.08873 A11 2.07396 0.00001 0.00001 0.00003 0.00004 2.07400 A12 2.16597 -0.00004 -0.00001 -0.00003 -0.00004 2.16593 A13 2.04326 0.00003 0.00000 0.00000 0.00000 2.04325 A14 2.07432 0.00000 0.00001 0.00001 0.00002 2.07434 A15 2.12096 -0.00001 0.00000 0.00001 0.00000 2.12096 A16 2.08784 0.00000 0.00000 -0.00001 -0.00002 2.08783 A17 2.10095 0.00000 0.00000 -0.00001 0.00000 2.10095 A18 2.08009 0.00000 0.00000 -0.00001 -0.00002 2.08007 A19 2.10170 0.00000 0.00000 0.00002 0.00002 2.10172 A20 2.09056 0.00000 -0.00001 0.00000 -0.00001 2.09056 A21 2.11975 0.00000 0.00001 0.00002 0.00003 2.11978 A22 2.07285 0.00000 0.00000 -0.00003 -0.00002 2.07283 A23 2.07528 -0.00001 -0.00001 0.00001 0.00000 2.07528 A24 2.16876 0.00003 0.00000 0.00010 0.00010 2.16886 A25 2.03795 -0.00002 0.00000 -0.00010 -0.00010 2.03785 A26 1.90217 -0.00001 0.00001 -0.00006 -0.00004 1.90213 A27 1.95541 0.00001 0.00002 0.00012 0.00014 1.95555 A28 1.94258 -0.00001 -0.00002 -0.00010 -0.00012 1.94246 A29 1.84868 0.00000 -0.00001 0.00004 0.00003 1.84871 A30 1.87726 0.00000 0.00000 0.00003 0.00003 1.87730 A31 1.93340 0.00000 -0.00001 -0.00003 -0.00004 1.93336 A32 1.94653 0.00001 0.00000 0.00007 0.00006 1.94659 A33 1.91264 -0.00001 0.00000 -0.00006 -0.00006 1.91258 A34 1.93474 0.00000 0.00001 0.00001 0.00002 1.93476 A35 1.88495 0.00000 -0.00001 -0.00001 -0.00003 1.88492 A36 1.88824 0.00000 0.00000 0.00001 0.00001 1.88826 A37 1.89530 0.00000 0.00001 -0.00002 -0.00001 1.89529 A38 1.94000 0.00000 0.00001 0.00000 0.00001 1.94002 A39 1.92808 0.00001 0.00001 0.00003 0.00004 1.92812 A40 1.92489 0.00000 -0.00001 -0.00004 -0.00005 1.92483 A41 1.88732 0.00000 -0.00001 -0.00002 -0.00003 1.88729 A42 1.88625 0.00001 0.00000 0.00001 0.00001 1.88626 A43 1.89600 0.00000 0.00000 0.00002 0.00002 1.89602 A44 1.90169 0.00000 0.00000 0.00001 0.00001 1.90170 A45 1.96515 -0.00002 0.00001 -0.00003 -0.00002 1.96513 A46 1.93032 0.00001 0.00000 -0.00002 -0.00002 1.93031 A47 1.87197 0.00000 0.00000 0.00003 0.00003 1.87200 A48 1.85415 0.00000 -0.00001 -0.00001 -0.00002 1.85413 A49 1.93591 0.00000 0.00000 0.00002 0.00002 1.93592 A50 1.93076 0.00000 0.00002 0.00002 0.00003 1.93079 A51 1.91980 0.00000 0.00001 0.00002 0.00003 1.91983 A52 1.93761 0.00000 -0.00002 -0.00001 -0.00003 1.93758 A53 1.88537 0.00000 -0.00003 0.00000 -0.00003 1.88533 A54 1.89694 0.00000 0.00000 -0.00001 -0.00001 1.89693 A55 1.89210 0.00000 0.00002 -0.00001 0.00001 1.89211 A56 1.93617 0.00000 0.00000 -0.00001 -0.00002 1.93615 A57 1.91801 0.00000 -0.00001 -0.00001 -0.00002 1.91800 A58 1.93876 0.00000 0.00000 0.00002 0.00002 1.93878 A59 1.89681 0.00000 0.00000 0.00000 0.00000 1.89681 A60 1.88668 0.00000 0.00001 0.00000 0.00001 1.88669 A61 1.88606 0.00000 0.00000 0.00000 0.00000 1.88606 A62 2.13969 -0.00004 -0.00005 -0.00001 -0.00007 2.13962 A63 2.04260 0.00005 0.00004 0.00003 0.00007 2.04268 A64 2.09950 -0.00001 0.00001 -0.00003 -0.00002 2.09948 A65 2.06874 0.00001 -0.00001 0.00001 0.00000 2.06875 A66 2.17628 0.00000 0.00002 0.00003 0.00005 2.17633 A67 2.03810 0.00000 -0.00001 -0.00004 -0.00005 2.03805 A68 2.07367 0.00000 0.00000 -0.00002 -0.00001 2.07365 A69 2.12151 0.00000 0.00000 0.00001 0.00001 2.12152 A70 2.08801 0.00000 -0.00001 0.00001 0.00000 2.08802 A71 2.09925 0.00000 0.00000 0.00001 0.00001 2.09927 A72 2.08652 0.00000 0.00001 0.00000 0.00001 2.08653 A73 2.09739 0.00000 -0.00001 -0.00001 -0.00002 2.09737 A74 2.08136 0.00000 -0.00001 -0.00003 -0.00004 2.08132 A75 2.11435 0.00000 -0.00001 0.00000 0.00000 2.11435 A76 2.08743 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1.08879 -0.00001 -0.00003 -0.00021 -0.00024 1.08855 D254 -1.08950 0.00000 -0.00002 -0.00017 -0.00019 -1.08969 D255 3.13596 0.00000 0.00000 0.00006 0.00006 3.13602 D256 -0.01431 0.00000 0.00000 0.00017 0.00018 -0.01414 D257 -0.01132 0.00000 0.00001 0.00002 0.00003 -0.01128 D258 3.12160 0.00000 0.00001 0.00014 0.00015 3.12174 D259 -3.12485 0.00000 0.00003 -0.00014 -0.00011 -3.12496 D260 0.02245 0.00000 0.00000 0.00001 0.00001 0.02246 D261 0.00807 0.00000 0.00003 -0.00002 0.00001 0.00808 D262 -3.12781 0.00000 0.00000 0.00012 0.00012 -3.12769 D263 0.00285 -0.00001 -0.00001 -0.00021 -0.00021 0.00264 D264 -3.08718 -0.00001 0.00002 -0.00038 -0.00036 -3.08754 D265 -3.13301 0.00000 -0.00004 -0.00006 -0.00010 -3.13311 D266 0.06014 0.00000 -0.00001 -0.00024 -0.00025 0.05990 D267 0.62599 0.00000 -0.00012 -0.00035 -0.00047 0.62552 D268 -1.40383 0.00000 -0.00013 -0.00029 -0.00042 -1.40424 D269 2.69851 -0.00001 -0.00013 -0.00040 -0.00053 2.69798 D270 -2.56849 0.00000 -0.00015 -0.00017 -0.00032 -2.56882 D271 1.68487 0.00001 -0.00016 -0.00011 -0.00027 1.68461 D272 -0.49598 0.00000 -0.00016 -0.00022 -0.00038 -0.49636 D273 -1.07472 0.00001 0.00009 0.00020 0.00028 -1.07444 D274 3.12373 0.00001 0.00008 0.00020 0.00029 3.12402 D275 1.03601 0.00001 0.00009 0.00018 0.00027 1.03628 D276 3.12922 0.00000 0.00006 0.00021 0.00027 3.12949 D277 1.04448 0.00000 0.00006 0.00022 0.00027 1.04476 D278 -1.04324 -0.00001 0.00006 0.00019 0.00025 -1.04298 D279 1.10164 0.00000 0.00007 0.00017 0.00024 1.10189 D280 -0.98309 0.00000 0.00006 0.00018 0.00025 -0.98284 D281 -3.07081 0.00000 0.00007 0.00016 0.00023 -3.07058 D282 -0.98112 0.00000 -0.00005 0.00023 0.00018 -0.98094 D283 -3.07567 0.00000 -0.00004 0.00022 0.00018 -3.07549 D284 1.11676 0.00000 -0.00005 0.00023 0.00018 1.11695 D285 1.08744 0.00000 -0.00004 0.00028 0.00023 1.08767 D286 -1.00710 0.00000 -0.00004 0.00027 0.00023 -1.00687 D287 -3.09786 0.00000 -0.00004 0.00028 0.00023 -3.09762 D288 3.10995 0.00000 -0.00003 0.00026 0.00023 3.11018 D289 1.01541 0.00000 -0.00003 0.00025 0.00022 1.01563 D290 -1.07535 0.00000 -0.00003 0.00026 0.00022 -1.07512 D291 -1.11226 0.00000 -0.00003 0.00030 0.00028 -1.11198 D292 3.07701 0.00000 -0.00002 0.00026 0.00024 3.07725 D293 0.97251 0.00000 -0.00002 0.00029 0.00027 0.97278 D294 3.13531 0.00000 -0.00002 0.00034 0.00033 3.13564 D295 1.04139 0.00000 -0.00002 0.00030 0.00029 1.04168 D296 -1.06311 0.00000 -0.00001 0.00033 0.00032 -1.06279 D297 1.11121 0.00000 -0.00003 0.00038 0.00035 1.11156 D298 -0.98271 0.00000 -0.00002 0.00033 0.00031 -0.98240 D299 -3.08721 0.00000 -0.00002 0.00036 0.00034 -3.08687 D300 -0.90779 0.00000 0.00006 0.00033 0.00039 -0.90739 D301 -3.00376 0.00000 0.00007 0.00033 0.00040 -3.00337 D302 1.20599 0.00000 0.00007 0.00030 0.00037 1.20637 D303 1.17463 0.00000 0.00004 0.00031 0.00035 1.17498 D304 -0.92135 0.00000 0.00005 0.00031 0.00036 -0.92099 D305 -2.99477 0.00000 0.00005 0.00028 0.00033 -2.99444 D306 -3.07913 0.00000 0.00005 0.00028 0.00034 -3.07880 D307 1.10808 0.00000 0.00006 0.00028 0.00034 1.10841 D308 -0.96535 0.00000 0.00006 0.00026 0.00032 -0.96504 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006845 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-1.896420D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 09:51:36 2017, MaxMem= 2147483648 cpu: 8.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.92D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963909 -0.294437 0.861776 2 33 0 -1.932585 0.062379 0.806319 3 32 0 -0.000998 -0.366705 -0.690115 4 6 0 3.414107 -1.574999 0.321435 5 6 0 3.146629 -2.816376 -0.310262 6 6 0 4.224603 -3.587595 -0.770182 7 1 0 4.018337 -4.522283 -1.288565 8 6 0 5.543138 -3.190709 -0.565495 9 1 0 6.365602 -3.800743 -0.935848 10 6 0 5.797421 -2.025321 0.151480 11 1 0 6.824628 -1.735418 0.365417 12 6 0 4.755478 -1.210642 0.617090 13 6 0 1.746029 -3.381170 -0.527856 14 1 0 1.022859 -2.757826 0.009727 15 6 0 1.597294 -4.800640 0.055752 16 1 0 2.235871 -5.521963 -0.471158 17 1 0 0.555503 -5.132747 -0.045108 18 1 0 1.868118 -4.816185 1.119184 19 6 0 1.359706 -3.360264 -2.019381 20 1 0 1.425016 -2.344962 -2.431293 21 1 0 0.330079 -3.718542 -2.154665 22 1 0 2.035148 -4.006644 -2.596984 23 6 0 5.151722 -0.011002 1.477244 24 1 0 4.246441 0.502861 1.808186 25 6 0 6.003072 1.014440 0.706086 26 1 0 6.942962 0.558785 0.364895 27 1 0 6.253453 1.861575 1.358908 28 1 0 5.462429 1.397472 -0.165285 29 6 0 5.876339 -0.476930 2.758369 30 1 0 5.259815 -1.190576 3.320165 31 1 0 6.089634 0.387341 3.402646 32 1 0 6.829822 -0.965564 2.517419 33 6 0 2.677217 1.401265 0.041209 34 6 0 3.034275 1.495838 -1.327473 35 6 0 3.445784 2.741090 -1.828643 36 1 0 3.730358 2.816759 -2.876638 37 6 0 3.497484 3.870929 -1.018456 38 1 0 3.813355 4.828148 -1.430600 39 6 0 3.149798 3.768207 0.327390 40 1 0 3.201369 4.652052 0.958340 41 6 0 2.747159 2.545143 0.880667 42 6 0 3.020814 0.328257 -2.312189 43 1 0 2.620133 -0.553316 -1.809344 44 6 0 4.448093 -0.033166 -2.769726 45 1 0 4.913192 0.813450 -3.293386 46 1 0 4.414046 -0.887098 -3.459772 47 1 0 5.074844 -0.304915 -1.914588 48 6 0 2.116006 0.606869 -3.528748 49 1 0 1.093129 0.843402 -3.212117 50 1 0 2.085566 -0.278474 -4.178778 51 1 0 2.494948 1.449413 -4.122800 52 6 0 2.369696 2.487235 2.362302 53 1 0 2.596417 1.475436 2.725489 54 6 0 0.853455 2.699083 2.545886 55 1 0 0.569939 3.705458 2.215286 56 1 0 0.574449 2.584707 3.602491 57 1 0 0.278654 1.971836 1.959014 58 6 0 3.163062 3.459152 3.253786 59 1 0 4.243944 3.354796 3.092857 60 1 0 2.943531 3.249279 4.308716 61 1 0 2.885604 4.504384 3.061893 62 6 0 -3.063531 1.632398 0.249022 63 6 0 -2.556596 2.755428 -0.452809 64 6 0 -3.459515 3.721472 -0.921918 65 1 0 -3.075359 4.567440 -1.488799 66 6 0 -4.824609 3.627593 -0.666232 67 1 0 -5.509196 4.383749 -1.047566 68 6 0 -5.299534 2.576990 0.113556 69 1 0 -6.357601 2.525838 0.364618 70 6 0 -4.440434 1.578343 0.594682 71 6 0 -1.074530 2.998358 -0.724224 72 1 0 -0.487627 2.270440 -0.154132 73 6 0 -0.622415 4.394789 -0.250635 74 1 0 -1.062711 5.186625 -0.871407 75 1 0 0.470081 4.467607 -0.324048 76 1 0 -0.920007 4.573247 0.789823 77 6 0 -0.724199 2.811063 -2.212129 78 1 0 -0.980337 1.802426 -2.557538 79 1 0 0.351887 2.960785 -2.365998 80 1 0 -1.274858 3.536559 -2.827148 81 6 0 -5.052960 0.533113 1.529106 82 1 0 -4.269103 -0.158022 1.854158 83 6 0 -3.042058 -1.408488 -0.013036 84 6 0 -3.481285 -1.364648 -1.358265 85 6 0 -4.297818 -2.404631 -1.832579 86 1 0 -4.647555 -2.367401 -2.862895 87 6 0 -4.658681 -3.473747 -1.020504 88 1 0 -5.297026 -4.266814 -1.407262 89 6 0 -4.188856 -3.529280 0.291210 90 1 0 -4.461113 -4.375196 0.917258 91 6 0 -3.380351 -2.512113 0.814307 92 6 0 -3.095534 -0.283006 -2.362636 93 1 0 -2.464207 0.452129 -1.863265 94 6 0 -4.319216 0.482211 -2.899610 95 1 0 -5.003409 -0.193380 -3.431423 96 1 0 -3.992022 1.259724 -3.602992 97 1 0 -4.865268 0.964629 -2.082419 98 6 0 -2.266370 -0.879646 -3.518215 99 1 0 -1.376685 -1.397923 -3.135044 100 1 0 -1.938781 -0.080122 -4.197122 101 1 0 -2.857923 -1.601270 -4.097589 102 6 0 -2.827698 -2.644669 2.232315 103 1 0 -2.763573 -1.634607 2.663000 104 6 0 -1.390785 -3.209467 2.174570 105 1 0 -1.404389 -4.224756 1.754692 106 1 0 -0.948930 -3.251938 3.179835 107 1 0 -0.747670 -2.587531 1.537831 108 6 0 -3.697003 -3.479159 3.187925 109 1 0 -4.737190 -3.128041 3.190413 110 1 0 -3.298128 -3.400852 4.207613 111 1 0 -3.693145 -4.542952 2.913826 112 6 0 -6.148594 -0.303365 0.843344 113 1 0 -6.555751 -1.039807 1.549389 114 1 0 -5.750835 -0.839055 -0.024299 115 1 0 -6.974432 0.340481 0.510463 116 6 0 -5.594110 1.207111 2.808318 117 1 0 -4.807237 1.783827 3.311446 118 1 0 -5.971250 0.443664 3.502953 119 1 0 -6.419796 1.890982 2.571366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760041 0.0417410 0.0355644 Leave Link 202 at Sun Oct 8 09:51:37 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.6282925798 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359572017 Hartrees. Nuclear repulsion after empirical dispersion term = 10965.2923353781 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 09:51:37 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.49D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8717835915 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 09:59:42 2017, MaxMem= 2147483648 cpu: 3830.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 09:59:43 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000006 0.000094 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 10:00:00 2017, MaxMem= 2147483648 cpu: 134.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22771698227 DIIS: error= 3.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22771698227 IErMin= 1 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=1.44D-04 OVMax= 4.35D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 E= -8421.22772515053 Delta-E= -0.000008168259 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22772515053 IErMin= 2 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01 0.988D+00 Coeff: 0.122D-01 0.988D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.76D-07 MaxDP=2.67D-04 DE=-8.17D-06 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 1.00D+00 9.50D-01 E= -8421.22772457872 Delta-E= 0.000000571810 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22772515053 IErMin= 2 ErrMin= 4.30D-06 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.739D+00 0.263D+00 Coeff: -0.189D-02 0.739D+00 0.263D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=2.16D-04 DE= 5.72D-07 OVMax= 4.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 9.82D-01 2.69D-01 E= -8421.22772522372 Delta-E= -0.000000644999 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22772522372 IErMin= 4 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.437D+00 0.176D+00 0.389D+00 Coeff: -0.169D-02 0.437D+00 0.176D+00 0.389D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.93D-05 DE=-6.45D-07 OVMax= 1.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.00D-08 CP: 1.00D+00 9.84D-01 3.01D-01 4.53D-01 E= -8421.22772523394 Delta-E= -0.000000010219 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772523394 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.241D+00 0.103D+00 0.325D+00 0.332D+00 Coeff: -0.102D-02 0.241D+00 0.103D+00 0.325D+00 0.332D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.93D-05 DE=-1.02D-08 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 9.85D-01 2.87D-01 6.07D-01 2.94D-01 E= -8421.22772523887 Delta-E= -0.000000004929 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772523887 IErMin= 6 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.105D+00 0.478D-01 0.183D+00 0.280D+00 0.385D+00 Coeff: -0.468D-03 0.105D+00 0.478D-01 0.183D+00 0.280D+00 0.385D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=5.97D-06 DE=-4.93D-09 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 9.85D-01 2.94D-01 5.53D-01 4.79D-01 CP: 6.64D-01 E= -8421.22772523933 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.22772523933 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.239D-01 0.128D-01 0.627D-01 0.137D+00 0.283D+00 Coeff-Com: 0.481D+00 Coeff: -0.122D-03 0.239D-01 0.128D-01 0.627D-01 0.137D+00 0.283D+00 Coeff: 0.481D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.47D-06 DE=-4.58D-10 OVMax= 8.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.63D-09 CP: 1.00D+00 9.85D-01 2.93D-01 5.74D-01 4.65D-01 CP: 7.37D-01 7.75D-01 E= -8421.22772523911 Delta-E= 0.000000000215 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -8421.22772523933 IErMin= 8 ErrMin= 5.17D-08 ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.429D-03 0.140D-02 0.148D-01 0.532D-01 0.127D+00 Coeff-Com: 0.316D+00 0.487D+00 Coeff: -0.157D-04 0.429D-03 0.140D-02 0.148D-01 0.532D-01 0.127D+00 Coeff: 0.316D+00 0.487D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=4.86D-07 DE= 2.15D-10 OVMax= 1.17D-06 SCF Done: E(UB97D) = -8421.22772524 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403770378487D+03 PE=-4.193774891213D+04 EE= 1.414745847302D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 10:09:36 2017, MaxMem= 2147483648 cpu: 4596.9 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 10:09:38 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 10:09:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 10:11:33 2017, MaxMem= 2147483648 cpu: 926.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.21749645D-01 2.97675527D-02-8.36911468D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000003575 0.000010465 -0.000015236 2 33 -0.000010423 0.000000684 0.000013407 3 32 -0.000002804 0.000020627 -0.000001814 4 6 -0.000002298 0.000003085 -0.000006466 5 6 -0.000004084 -0.000001195 -0.000001652 6 6 0.000005981 0.000005915 -0.000003456 7 1 0.000002870 0.000004025 0.000001410 8 6 -0.000001518 0.000000743 -0.000001035 9 1 0.000001769 0.000006133 -0.000000665 10 6 0.000003745 0.000004579 -0.000002490 11 1 -0.000000692 0.000004036 -0.000002548 12 6 0.000004517 0.000000519 -0.000006582 13 6 -0.000001265 0.000006938 0.000009763 14 1 0.000006743 0.000000141 0.000000450 15 6 0.000007873 -0.000000785 0.000000305 16 1 0.000005834 0.000005230 0.000000550 17 1 0.000004747 0.000000826 0.000000000 18 1 0.000002188 0.000002490 0.000000380 19 6 0.000002682 0.000003046 -0.000005381 20 1 0.000004077 0.000005897 -0.000001658 21 1 0.000004940 0.000000749 -0.000003328 22 1 0.000002092 0.000005065 0.000003755 23 6 -0.000004289 0.000003985 0.000005560 24 1 -0.000002751 -0.000000376 -0.000005874 25 6 -0.000000168 0.000011524 -0.000000660 26 1 -0.000003401 0.000003700 -0.000003201 27 1 -0.000003317 0.000002027 -0.000002060 28 1 0.000002946 0.000005523 -0.000009980 29 6 -0.000002292 0.000007692 -0.000002752 30 1 -0.000000717 0.000002836 -0.000002699 31 1 -0.000002070 0.000003488 -0.000002552 32 1 -0.000001833 0.000003642 -0.000002477 33 6 0.000012295 -0.000007174 0.000008559 34 6 -0.000005960 0.000012935 0.000000989 35 6 -0.000005606 0.000000598 -0.000000621 36 1 -0.000001878 0.000002396 -0.000001033 37 6 0.000002304 0.000002332 -0.000006546 38 1 -0.000003965 0.000002811 -0.000002513 39 6 0.000002343 0.000007393 0.000000316 40 1 -0.000003115 0.000000398 0.000004492 41 6 -0.000018019 0.000010042 -0.000008552 42 6 -0.000003406 -0.000000750 -0.000001427 43 1 -0.000001207 0.000003294 0.000000062 44 6 0.000000690 0.000003684 0.000000167 45 1 -0.000000365 0.000004284 -0.000001408 46 1 0.000000986 0.000005882 -0.000002566 47 1 -0.000000722 0.000004562 -0.000000949 48 6 -0.000002719 0.000003656 -0.000002548 49 1 0.000001755 -0.000002025 0.000000378 50 1 0.000001881 0.000003034 0.000000411 51 1 0.000001963 0.000006008 -0.000004681 52 6 -0.000001526 -0.000014499 -0.000013997 53 1 -0.000003191 0.000000891 0.000001579 54 6 0.000005409 0.000003503 0.000000290 55 1 -0.000008247 -0.000005758 -0.000002738 56 1 -0.000005320 0.000004062 -0.000001941 57 1 0.000005766 -0.000005494 0.000000718 58 6 -0.000002363 0.000001598 0.000001135 59 1 -0.000005046 0.000001702 -0.000002001 60 1 -0.000003939 0.000000191 -0.000003111 61 1 -0.000004735 -0.000003516 -0.000007556 62 6 0.000000466 -0.000008123 0.000001198 63 6 0.000003327 0.000004459 0.000007465 64 6 -0.000004983 -0.000001585 -0.000001469 65 1 -0.000000327 -0.000003650 -0.000000453 66 6 0.000001763 -0.000003908 0.000002644 67 1 -0.000001972 -0.000004583 0.000000489 68 6 0.000001420 -0.000008616 0.000000356 69 1 -0.000002147 -0.000006815 0.000001442 70 6 -0.000006363 -0.000015817 0.000004952 71 6 -0.000007165 -0.000006156 -0.000017956 72 1 -0.000001063 -0.000006112 0.000003158 73 6 -0.000011244 -0.000000334 0.000005214 74 1 -0.000004850 -0.000001657 -0.000001200 75 1 -0.000009193 -0.000001546 0.000001562 76 1 -0.000002078 -0.000000289 0.000002147 77 6 -0.000002296 -0.000005508 0.000008577 78 1 0.000000707 0.000000752 0.000003093 79 1 -0.000003470 0.000005442 -0.000004428 80 1 -0.000000681 -0.000002476 0.000000217 81 6 -0.000005242 0.000007936 -0.000003490 82 1 -0.000006625 0.000001761 0.000002235 83 6 0.000025964 -0.000003786 0.000001798 84 6 0.000003848 -0.000000765 0.000009882 85 6 0.000001664 -0.000003661 0.000003044 86 1 0.000003366 -0.000002498 0.000002198 87 6 0.000002272 -0.000001495 0.000004570 88 1 0.000004101 -0.000002966 0.000003893 89 6 0.000002841 0.000002580 0.000000280 90 1 0.000003128 -0.000002983 0.000003834 91 6 0.000007041 -0.000020626 0.000001013 92 6 0.000004685 -0.000001365 0.000002764 93 1 -0.000001533 -0.000003909 0.000000837 94 6 -0.000001975 -0.000002518 0.000001462 95 1 0.000002428 -0.000003762 0.000000870 96 1 0.000000609 -0.000001976 0.000000654 97 1 -0.000001463 0.000000345 -0.000003075 98 6 -0.000000921 -0.000001595 0.000000152 99 1 0.000004945 -0.000000990 0.000002493 100 1 0.000003449 0.000001435 0.000001196 101 1 0.000004816 0.000001677 0.000002358 102 6 -0.000006685 -0.000003001 0.000005056 103 1 0.000006385 -0.000002182 -0.000003136 104 6 0.000001338 -0.000001859 0.000001514 105 1 0.000005199 -0.000000049 0.000001513 106 1 0.000001928 -0.000001161 0.000002208 107 1 0.000001246 -0.000003309 0.000000293 108 6 0.000006351 -0.000002263 0.000003893 109 1 0.000003001 -0.000003966 0.000001604 110 1 0.000001355 -0.000002768 0.000002518 111 1 0.000005714 -0.000002558 0.000002643 112 6 0.000000785 -0.000008871 0.000008660 113 1 0.000000459 -0.000005006 0.000002691 114 1 -0.000004109 -0.000003330 -0.000004414 115 1 -0.000000938 -0.000002341 0.000001807 116 6 -0.000000132 -0.000012167 0.000005558 117 1 -0.000003464 -0.000006387 0.000001033 118 1 -0.000000941 -0.000006232 0.000003305 119 1 -0.000001461 -0.000006160 0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025964 RMS 0.000005056 Leave Link 716 at Sun Oct 8 10:11:33 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088985 RMS 0.000009146 Search for a local minimum. Step number 91 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91460D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.07D-06 DEPred=-1.90D-07 R= 5.62D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 2.8270D-01 1.8832D-02 Trust test= 5.62D+00 RLast= 6.28D-03 DXMaxT set to 1.68D-01 ITU= 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 0 ITU= -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00174 0.00209 0.00222 0.00227 0.00231 Eigenvalues --- 0.00231 0.00235 0.00236 0.00241 0.00241 Eigenvalues --- 0.00256 0.00259 0.00271 0.00283 0.00294 Eigenvalues --- 0.00322 0.00414 0.00521 0.00727 0.00813 Eigenvalues --- 0.00892 0.00954 0.01123 0.01141 0.01253 Eigenvalues --- 0.01297 0.01316 0.01378 0.01407 0.01435 Eigenvalues --- 0.01482 0.01588 0.01896 0.01960 0.02059 Eigenvalues --- 0.02080 0.02101 0.02108 0.02120 0.02124 Eigenvalues --- 0.02129 0.02141 0.02153 0.02163 0.02169 Eigenvalues --- 0.02175 0.02181 0.02186 0.02194 0.02200 Eigenvalues --- 0.02224 0.02272 0.02462 0.02556 0.02602 Eigenvalues --- 0.02716 0.02786 0.03493 0.03606 0.03692 Eigenvalues --- 0.03776 0.03786 0.03830 0.03953 0.04022 Eigenvalues --- 0.04130 0.04179 0.04271 0.04717 0.04851 Eigenvalues --- 0.04882 0.04949 0.04977 0.05006 0.05039 Eigenvalues --- 0.05117 0.05222 0.05250 0.05335 0.05346 Eigenvalues --- 0.05370 0.05380 0.05408 0.05419 0.05432 Eigenvalues --- 0.05442 0.05445 0.05449 0.05455 0.05460 Eigenvalues --- 0.05469 0.05473 0.05495 0.05503 0.05514 Eigenvalues --- 0.05534 0.05542 0.05544 0.05554 0.05557 Eigenvalues --- 0.05561 0.05569 0.05578 0.05579 0.05595 Eigenvalues --- 0.05598 0.05610 0.05617 0.05621 0.05663 Eigenvalues --- 0.05690 0.05752 0.05796 0.05821 0.05921 Eigenvalues --- 0.06056 0.06251 0.06570 0.06816 0.07733 Eigenvalues --- 0.08339 0.09204 0.09504 0.10330 0.12315 Eigenvalues --- 0.13210 0.13369 0.14256 0.14590 0.14902 Eigenvalues --- 0.15175 0.15283 0.15484 0.15559 0.15592 Eigenvalues --- 0.15742 0.15853 0.15876 0.15906 0.15949 Eigenvalues --- 0.15961 0.15974 0.15984 0.15985 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16007 0.16009 0.16010 0.16012 0.16013 Eigenvalues --- 0.16020 0.16020 0.16026 0.16031 0.16037 Eigenvalues --- 0.16038 0.16051 0.16054 0.16060 0.16076 Eigenvalues --- 0.16090 0.16096 0.16117 0.16121 0.16140 Eigenvalues --- 0.16161 0.16186 0.16205 0.16262 0.16295 Eigenvalues --- 0.16346 0.16376 0.16458 0.16559 0.16635 Eigenvalues --- 0.16939 0.17074 0.17327 0.17384 0.17888 Eigenvalues --- 0.18047 0.18295 0.18574 0.18760 0.18901 Eigenvalues --- 0.19067 0.19351 0.19854 0.20140 0.20337 Eigenvalues --- 0.21191 0.21978 0.22154 0.22190 0.22229 Eigenvalues --- 0.22801 0.23035 0.23552 0.23630 0.23747 Eigenvalues --- 0.24184 0.24720 0.24809 0.24952 0.25133 Eigenvalues --- 0.25356 0.25933 0.26605 0.27595 0.27831 Eigenvalues --- 0.27875 0.28121 0.28194 0.28262 0.28315 Eigenvalues --- 0.28346 0.28409 0.28412 0.28438 0.28503 Eigenvalues --- 0.28604 0.28648 0.28735 0.28889 0.28937 Eigenvalues --- 0.28994 0.29629 0.29786 0.30052 0.30291 Eigenvalues --- 0.30900 0.31223 0.31373 0.31957 0.32508 Eigenvalues --- 0.33618 0.33679 0.33730 0.33771 0.33776 Eigenvalues --- 0.33788 0.33793 0.33797 0.33802 0.33808 Eigenvalues --- 0.33812 0.33815 0.33826 0.33833 0.33841 Eigenvalues --- 0.33846 0.33851 0.33870 0.33877 0.33886 Eigenvalues --- 0.33888 0.33899 0.33904 0.33911 0.33918 Eigenvalues --- 0.33920 0.33927 0.33931 0.33938 0.33940 Eigenvalues --- 0.33960 0.33966 0.34000 0.34028 0.34035 Eigenvalues --- 0.34038 0.34047 0.34079 0.34093 0.34126 Eigenvalues --- 0.34148 0.34226 0.34255 0.34284 0.34334 Eigenvalues --- 0.34411 0.34454 0.34471 0.34542 0.34583 Eigenvalues --- 0.34710 0.34768 0.34871 0.34911 0.34916 Eigenvalues --- 0.34919 0.34921 0.34959 0.34975 0.35011 Eigenvalues --- 0.35030 0.35062 0.35108 0.35150 0.35271 Eigenvalues --- 0.35411 0.35494 0.35899 0.36605 0.37428 Eigenvalues --- 0.38122 0.38304 0.39543 0.39976 0.40640 Eigenvalues --- 0.42493 0.43072 0.43286 0.43737 0.44720 Eigenvalues --- 0.45198 0.45278 0.45329 0.45509 0.45549 Eigenvalues --- 0.45596 0.45747 0.46537 0.46653 0.46701 Eigenvalues --- 0.47023 0.47223 0.49390 0.55392 0.63467 Eigenvalues --- 0.73103 0.81269 0.92238 1.01243 1.09866 Eigenvalues --- 1.77480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-7.23430168D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.55D-06 SmlDif= 1.00D-05 RMS Error= 0.1576120339D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.00794 0.07928 -0.09244 -0.03227 0.03749 Iteration 1 RMS(Cart)= 0.00050629 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.24D-03 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73355 -0.00003 0.00000 -0.00007 -0.00007 4.73348 R2 3.79590 0.00000 0.00001 -0.00005 -0.00004 3.79586 R3 3.80654 0.00000 0.00000 -0.00001 -0.00001 3.80653 R4 4.68807 -0.00001 -0.00001 -0.00012 -0.00013 4.68794 R5 3.80515 -0.00002 0.00001 0.00000 0.00001 3.80516 R6 3.81038 0.00000 0.00001 -0.00001 0.00000 3.81038 R7 2.68022 0.00000 0.00000 -0.00001 -0.00001 2.68021 R8 2.68544 -0.00001 0.00000 -0.00001 -0.00001 2.68543 R9 2.65123 0.00000 0.00000 -0.00001 -0.00001 2.65123 R10 2.88332 0.00001 0.00000 0.00001 0.00001 2.88333 R11 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R12 2.63069 0.00001 0.00000 0.00002 0.00001 2.63071 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.62994 0.00000 0.00000 -0.00001 0.00000 2.62994 R15 2.05708 0.00000 0.00000 0.00000 0.00000 2.05709 R16 2.64976 -0.00001 0.00000 0.00000 0.00000 2.64975 R17 2.88826 0.00000 -0.00001 0.00001 0.00000 2.88826 R18 2.07055 0.00000 0.00000 0.00001 0.00002 2.07056 R19 2.91387 0.00000 0.00000 -0.00002 -0.00002 2.91385 R20 2.91185 0.00001 0.00001 0.00002 0.00002 2.91187 R21 2.07502 0.00000 0.00000 0.00000 0.00001 2.07503 R22 2.07508 0.00000 0.00000 0.00000 0.00000 2.07509 R23 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R24 2.07421 0.00000 0.00001 -0.00001 0.00000 2.07420 R25 2.07595 0.00000 0.00000 0.00001 0.00001 2.07595 R26 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R27 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R28 2.90982 0.00000 0.00000 -0.00002 -0.00002 2.90980 R29 2.91743 0.00000 0.00000 0.00000 0.00001 2.91744 R30 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R31 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R32 2.06862 0.00001 0.00000 0.00001 0.00001 2.06863 R33 2.07441 0.00000 0.00000 0.00000 0.00000 2.07440 R34 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R35 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R36 2.67897 0.00000 0.00000 0.00000 0.00000 2.67897 R37 2.68450 0.00000 0.00000 0.00001 0.00000 2.68451 R38 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R39 2.88646 0.00000 0.00001 0.00001 0.00002 2.88648 R40 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R41 2.62911 0.00000 0.00000 -0.00001 0.00000 2.62910 R42 2.05790 0.00000 0.00000 0.00000 0.00000 2.05789 R43 2.63394 0.00000 0.00000 0.00001 0.00001 2.63396 R44 2.05445 0.00001 0.00000 0.00000 0.00001 2.05446 R45 2.64840 -0.00001 0.00000 -0.00002 -0.00002 2.64837 R46 2.89139 -0.00001 -0.00002 0.00000 -0.00001 2.89138 R47 2.06194 0.00000 0.00001 0.00000 0.00001 2.06195 R48 2.91355 0.00000 0.00000 -0.00002 -0.00002 2.91353 R49 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R68 2.88405 0.00002 0.00002 -0.00001 0.00001 2.88406 R69 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R70 2.63050 0.00001 0.00000 0.00000 0.00000 2.63051 R71 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R72 2.63031 0.00001 0.00000 0.00000 0.00000 2.63031 R73 2.05725 0.00000 0.00000 0.00000 0.00000 2.05724 R74 2.65022 0.00000 0.00000 0.00001 0.00001 2.65023 R75 2.89125 0.00000 0.00000 0.00001 0.00001 2.89126 R76 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06950 R77 2.91454 0.00000 0.00002 -0.00001 0.00000 2.91454 R78 2.91022 -0.00001 0.00000 -0.00002 -0.00002 2.91020 R79 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R80 2.07374 0.00001 0.00000 -0.00001 -0.00001 2.07374 R81 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R82 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R83 2.07358 0.00000 0.00000 -0.00001 -0.00001 2.07358 R84 2.07682 0.00000 0.00000 0.00001 0.00000 2.07683 R85 2.06816 0.00001 0.00000 0.00000 0.00000 2.06816 R86 2.90943 0.00000 0.00000 -0.00001 -0.00001 2.90942 R87 2.91747 0.00000 0.00000 0.00002 0.00002 2.91749 R88 2.67547 0.00000 -0.00001 0.00001 0.00000 2.67547 R89 2.68376 -0.00001 0.00000 -0.00001 -0.00001 2.68375 R90 2.65455 0.00000 0.00001 -0.00001 0.00000 2.65455 R91 2.88300 0.00000 0.00000 0.00000 0.00001 2.88301 R92 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R93 2.62713 0.00000 -0.00001 0.00000 -0.00001 2.62712 R94 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R95 2.63508 0.00000 0.00000 -0.00001 -0.00001 2.63506 R96 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R97 2.64693 0.00000 0.00000 0.00001 0.00001 2.64693 R98 2.88686 0.00000 0.00001 0.00000 0.00000 2.88686 R99 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R100 2.90999 0.00000 -0.00001 -0.00001 -0.00002 2.90997 R101 2.91463 0.00000 0.00000 0.00001 0.00001 2.91464 R102 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R103 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R104 2.06897 -0.00001 0.00000 0.00000 0.00000 2.06897 R105 2.07609 0.00000 0.00000 0.00000 0.00000 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0.00003 1.62054 A3 1.74307 0.00001 -0.00001 0.00001 0.00001 1.74308 A4 1.98802 -0.00003 -0.00003 0.00006 0.00003 1.98805 A5 1.62796 0.00000 -0.00003 -0.00001 -0.00003 1.62793 A6 1.71860 0.00002 0.00000 -0.00005 -0.00004 1.71855 A7 1.80499 -0.00009 0.00003 -0.00009 -0.00007 1.80493 A8 2.14318 0.00002 0.00000 0.00000 0.00000 2.14318 A9 2.05110 -0.00002 0.00000 -0.00002 -0.00002 2.05108 A10 2.08873 0.00000 0.00000 0.00002 0.00002 2.08875 A11 2.07400 -0.00001 0.00000 -0.00001 0.00000 2.07399 A12 2.16593 0.00000 0.00001 -0.00002 -0.00001 2.16592 A13 2.04325 0.00000 -0.00001 0.00003 0.00002 2.04327 A14 2.07434 0.00000 0.00000 0.00001 0.00000 2.07434 A15 2.12096 0.00000 0.00000 0.00000 -0.00001 2.12095 A16 2.08783 0.00000 0.00001 0.00000 0.00000 2.08783 A17 2.10095 0.00000 0.00000 -0.00001 0.00000 2.10094 A18 2.08007 0.00000 0.00000 0.00000 0.00000 2.08007 A19 2.10172 0.00000 0.00000 0.00000 0.00000 2.10172 A20 2.09056 0.00000 -0.00001 0.00001 0.00001 2.09056 A21 2.11978 0.00000 0.00000 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-0.00010 -0.00010 3.01836 D166 -0.13567 0.00000 0.00000 -0.00009 -0.00009 -0.13576 D167 -0.12331 0.00000 -0.00002 -0.00003 -0.00004 -0.12335 D168 3.00574 -0.00001 -0.00001 -0.00002 -0.00003 3.00571 D169 -3.02894 0.00000 -0.00003 0.00013 0.00010 -3.02884 D170 0.17157 -0.00001 0.00002 0.00007 0.00009 0.17166 D171 0.11281 0.00000 -0.00002 0.00007 0.00005 0.11286 D172 -2.96986 0.00000 0.00003 0.00000 0.00004 -2.96982 D173 -3.10726 0.00000 0.00002 0.00000 0.00002 -3.10724 D174 0.04655 0.00000 0.00003 -0.00003 0.00000 0.04655 D175 0.04599 0.00000 0.00001 0.00000 0.00001 0.04600 D176 -3.08338 0.00000 0.00003 -0.00003 -0.00001 -3.08339 D177 -0.16253 0.00000 -0.00004 -0.00007 -0.00011 -0.16263 D178 -2.21326 0.00001 -0.00004 -0.00001 -0.00005 -2.21331 D179 1.90747 0.00000 -0.00006 -0.00005 -0.00010 1.90737 D180 2.96671 0.00000 -0.00003 -0.00006 -0.00010 2.96662 D181 0.91597 0.00001 -0.00003 0.00000 -0.00004 0.91594 D182 -1.24647 0.00000 -0.00005 -0.00004 -0.00009 -1.24656 D183 -3.13177 0.00000 -0.00002 0.00005 0.00003 -3.13175 D184 0.04093 0.00000 -0.00002 0.00005 0.00003 0.04096 D185 0.02213 0.00000 0.00000 0.00002 0.00001 0.02214 D186 -3.08835 0.00000 0.00000 0.00002 0.00001 -3.08834 D187 3.08281 0.00000 -0.00001 0.00000 -0.00002 3.08280 D188 -0.05205 0.00000 -0.00002 -0.00001 -0.00002 -0.05208 D189 -0.02766 0.00000 -0.00001 0.00000 -0.00002 -0.02768 D190 3.12066 0.00000 -0.00002 -0.00001 -0.00002 3.12064 D191 -0.02466 0.00000 0.00003 -0.00005 -0.00002 -0.02467 D192 3.06237 0.00000 -0.00001 0.00001 -0.00001 3.06236 D193 3.12360 0.00000 0.00003 -0.00005 -0.00002 3.12358 D194 -0.07256 0.00000 -0.00002 0.00001 -0.00001 -0.07257 D195 -0.02272 0.00000 0.00004 0.00005 0.00009 -0.02263 D196 -2.10089 0.00001 0.00006 0.00005 0.00011 -2.10079 D197 2.00901 0.00000 0.00005 0.00000 0.00005 2.00906 D198 -3.10652 0.00000 0.00009 -0.00001 0.00008 -3.10644 D199 1.09849 0.00001 0.00011 -0.00001 0.00010 1.09859 D200 -1.07479 0.00000 0.00010 -0.00006 0.00004 -1.07475 D201 -1.20485 0.00000 0.00008 -0.00038 -0.00030 -1.20515 D202 2.99244 -0.00001 0.00010 -0.00039 -0.00029 2.99215 D203 0.89610 0.00000 0.00007 -0.00039 -0.00032 0.89578 D204 3.00438 0.00000 0.00009 -0.00034 -0.00024 3.00413 D205 0.91848 0.00000 0.00011 -0.00034 -0.00024 0.91824 D206 -1.17786 0.00000 0.00008 -0.00035 -0.00026 -1.17813 D207 0.97742 0.00000 0.00010 -0.00038 -0.00028 0.97714 D208 -1.10848 0.00000 0.00012 -0.00039 -0.00027 -1.10875 D209 3.07836 0.00000 0.00009 -0.00039 -0.00030 3.07807 D210 -1.01941 0.00001 0.00010 0.00024 0.00035 -1.01906 D211 -3.10960 0.00001 0.00012 0.00026 0.00038 -3.10922 D212 1.07851 0.00000 0.00011 0.00023 0.00034 1.07885 D213 1.06418 0.00000 0.00009 0.00023 0.00031 1.06449 D214 -1.02601 0.00000 0.00011 0.00024 0.00035 -1.02566 D215 -3.12109 0.00000 0.00010 0.00021 0.00030 -3.12078 D216 3.08101 0.00000 0.00009 0.00022 0.00030 3.08132 D217 0.99082 0.00000 0.00011 0.00023 0.00034 0.99116 D218 -1.10426 -0.00001 0.00009 0.00020 0.00029 -1.10396 D219 3.13874 0.00000 -0.00001 -0.00012 -0.00013 3.13861 D220 1.04312 0.00000 0.00000 -0.00011 -0.00012 1.04301 D221 -1.06423 0.00000 -0.00001 -0.00010 -0.00011 -1.06434 D222 1.04394 0.00000 -0.00001 -0.00011 -0.00012 1.04383 D223 -1.05167 0.00000 0.00000 -0.00011 -0.00010 -1.05177 D224 3.12416 0.00000 0.00000 -0.00009 -0.00010 3.12407 D225 -0.97627 0.00000 -0.00001 -0.00011 -0.00011 -0.97639 D226 -3.07189 0.00000 0.00000 -0.00010 -0.00010 -3.07199 D227 1.10395 0.00000 0.00000 -0.00009 -0.00009 1.10385 D228 -0.97589 0.00000 -0.00004 0.00015 0.00011 -0.97578 D229 -3.07596 0.00000 -0.00005 0.00015 0.00010 -3.07585 D230 1.12146 0.00000 -0.00005 0.00014 0.00010 1.12155 D231 1.08531 0.00000 -0.00004 0.00011 0.00007 1.08538 D232 -1.01475 0.00000 -0.00004 0.00011 0.00007 -1.01469 D233 -3.10052 0.00000 -0.00004 0.00010 0.00006 -3.10046 D234 3.11731 0.00000 -0.00005 0.00011 0.00006 3.11738 D235 1.01725 0.00000 -0.00005 0.00011 0.00006 1.01731 D236 -1.06852 0.00000 -0.00005 0.00011 0.00005 -1.06847 D237 -3.09537 -0.00001 0.00003 -0.00019 -0.00016 -3.09553 D238 0.08259 0.00000 -0.00002 0.00001 -0.00001 0.08258 D239 0.04410 0.00000 0.00003 -0.00001 0.00002 0.04413 D240 -3.06112 0.00001 -0.00002 0.00019 0.00017 -3.06095 D241 3.10332 0.00001 -0.00002 0.00019 0.00017 3.10349 D242 -0.09074 0.00001 0.00004 0.00007 0.00011 -0.09063 D243 -0.03625 0.00000 -0.00002 0.00001 -0.00001 -0.03626 D244 3.05287 0.00000 0.00003 -0.00010 -0.00007 3.05280 D245 3.12829 0.00000 -0.00002 0.00005 0.00003 3.12832 D246 -0.01896 0.00000 -0.00002 0.00000 -0.00003 -0.01899 D247 -0.04678 0.00000 0.00003 -0.00013 -0.00011 -0.04689 D248 3.08916 -0.00001 0.00003 -0.00019 -0.00016 3.08899 D249 -0.03310 0.00000 0.00002 -0.00019 -0.00017 -0.03327 D250 -2.08880 -0.00001 0.00002 -0.00023 -0.00022 -2.08902 D251 2.01614 -0.00001 0.00001 -0.00016 -0.00016 2.01599 D252 -3.13894 0.00000 -0.00003 0.00001 -0.00002 -3.13896 D253 1.08855 0.00000 -0.00003 -0.00004 -0.00007 1.08848 D254 -1.08969 0.00000 -0.00004 0.00003 -0.00001 -1.08970 D255 3.13602 0.00000 -0.00001 0.00004 0.00003 3.13605 D256 -0.01414 0.00000 0.00000 0.00001 0.00002 -0.01412 D257 -0.01128 0.00000 -0.00001 -0.00002 -0.00003 -0.01131 D258 3.12174 0.00000 0.00000 -0.00004 -0.00004 3.12171 D259 -3.12496 0.00000 -0.00001 0.00005 0.00004 -3.12491 D260 0.02246 0.00000 0.00001 -0.00001 0.00000 0.02246 D261 0.00808 0.00000 0.00001 0.00003 0.00003 0.00811 D262 -3.12769 0.00000 0.00002 -0.00003 -0.00001 -3.12770 D263 0.00264 0.00000 0.00000 0.00000 0.00000 0.00264 D264 -3.08754 0.00000 -0.00005 0.00011 0.00006 -3.08748 D265 -3.13311 0.00000 0.00002 -0.00006 -0.00005 -3.13316 D266 0.05990 0.00000 -0.00004 0.00005 0.00001 0.05991 D267 0.62552 0.00000 0.00001 -0.00001 0.00000 0.62552 D268 -1.40424 0.00000 -0.00002 -0.00003 -0.00005 -1.40429 D269 2.69798 0.00000 0.00000 -0.00003 -0.00004 2.69794 D270 -2.56882 0.00000 0.00006 -0.00012 -0.00006 -2.56887 D271 1.68461 0.00000 0.00004 -0.00014 -0.00011 1.68450 D272 -0.49636 0.00000 0.00005 -0.00015 -0.00010 -0.49645 D273 -1.07444 0.00000 -0.00006 -0.00010 -0.00016 -1.07460 D274 3.12402 0.00000 -0.00006 -0.00009 -0.00015 3.12386 D275 1.03628 0.00000 -0.00006 -0.00009 -0.00016 1.03612 D276 3.12949 0.00000 -0.00007 -0.00016 -0.00022 3.12926 D277 1.04476 0.00000 -0.00006 -0.00015 -0.00021 1.04454 D278 -1.04298 0.00000 -0.00006 -0.00015 -0.00022 -1.04320 D279 1.10189 0.00000 -0.00006 -0.00018 -0.00024 1.10164 D280 -0.98284 0.00000 -0.00006 -0.00017 -0.00023 -0.98308 D281 -3.07058 0.00000 -0.00006 -0.00018 -0.00024 -3.07082 D282 -0.98094 0.00000 0.00000 -0.00016 -0.00015 -0.98109 D283 -3.07549 0.00000 0.00000 -0.00017 -0.00017 -3.07566 D284 1.11695 0.00000 0.00000 -0.00018 -0.00018 1.11677 D285 1.08767 0.00000 -0.00001 -0.00013 -0.00014 1.08753 D286 -1.00687 0.00000 -0.00001 -0.00015 -0.00016 -1.00703 D287 -3.09762 0.00000 -0.00001 -0.00015 -0.00017 -3.09779 D288 3.11018 0.00000 -0.00001 -0.00012 -0.00013 3.11005 D289 1.01563 0.00000 -0.00001 -0.00014 -0.00015 1.01548 D290 -1.07512 0.00000 -0.00001 -0.00015 -0.00016 -1.07528 D291 -1.11198 0.00000 0.00006 0.00000 0.00006 -1.11192 D292 3.07725 0.00000 0.00008 0.00001 0.00009 3.07733 D293 0.97278 0.00000 0.00008 0.00000 0.00008 0.97286 D294 3.13564 0.00000 0.00004 0.00000 0.00005 3.13568 D295 1.04168 0.00000 0.00006 0.00002 0.00008 1.04175 D296 -1.06279 0.00000 0.00006 0.00001 0.00006 -1.06273 D297 1.11156 0.00000 0.00005 -0.00001 0.00004 1.11160 D298 -0.98240 0.00000 0.00007 0.00000 0.00007 -0.98234 D299 -3.08687 0.00000 0.00007 -0.00001 0.00006 -3.08681 D300 -0.90739 0.00000 -0.00006 0.00005 -0.00001 -0.90740 D301 -3.00337 0.00000 -0.00007 0.00005 -0.00002 -3.00339 D302 1.20637 0.00000 -0.00007 0.00005 -0.00002 1.20635 D303 1.17498 0.00000 -0.00008 0.00002 -0.00006 1.17492 D304 -0.92099 0.00000 -0.00008 0.00001 -0.00007 -0.92106 D305 -2.99444 0.00000 -0.00008 0.00001 -0.00006 -2.99451 D306 -3.07880 0.00000 -0.00008 0.00005 -0.00003 -3.07883 D307 1.10841 0.00000 -0.00008 0.00005 -0.00004 1.10838 D308 -0.96504 0.00000 -0.00008 0.00005 -0.00003 -0.96507 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003236 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-8.083924D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 10:11:36 2017, MaxMem= 2147483648 cpu: 14.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.15D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963796 -0.294557 0.861772 2 33 0 -1.932511 0.062248 0.806295 3 32 0 -0.001072 -0.367289 -0.690087 4 6 0 3.414245 -1.574851 0.321548 5 6 0 3.147021 -2.816408 -0.309891 6 6 0 4.225158 -3.587556 -0.769533 7 1 0 4.019098 -4.522424 -1.287673 8 6 0 5.543614 -3.190379 -0.564848 9 1 0 6.366213 -3.800373 -0.934967 10 6 0 5.797641 -2.024779 0.151869 11 1 0 6.824781 -1.734640 0.365815 12 6 0 4.755521 -1.210197 0.617247 13 6 0 1.746513 -3.381427 -0.527545 14 1 0 1.023180 -2.758153 0.009918 15 6 0 1.597874 -4.800879 0.056104 16 1 0 2.236376 -5.522224 -0.470871 17 1 0 0.556068 -5.132983 -0.044623 18 1 0 1.868830 -4.816405 1.119502 19 6 0 1.360378 -3.360655 -2.019133 20 1 0 1.425571 -2.345361 -2.431080 21 1 0 0.330832 -3.719114 -2.154582 22 1 0 2.036030 -4.006949 -2.596587 23 6 0 5.151504 -0.010384 1.477280 24 1 0 4.246118 0.503359 1.808115 25 6 0 6.002667 1.015113 0.706009 26 1 0 6.942771 0.559690 0.365089 27 1 0 6.252665 1.862506 1.358645 28 1 0 5.462038 1.397739 -0.165557 29 6 0 5.876151 -0.476055 2.758486 30 1 0 5.259750 -1.189804 3.320282 31 1 0 6.089192 0.388312 3.402719 32 1 0 6.829767 -0.964481 2.517636 33 6 0 2.676805 1.401253 0.041177 34 6 0 3.034155 1.495732 -1.327436 35 6 0 3.445641 2.740990 -1.828619 36 1 0 3.730389 2.816607 -2.876570 37 6 0 3.497067 3.870898 -1.018516 38 1 0 3.812908 4.828120 -1.430672 39 6 0 3.149151 3.768248 0.327284 40 1 0 3.200548 4.652144 0.958181 41 6 0 2.746525 2.545197 0.880567 42 6 0 3.020969 0.328072 -2.312081 43 1 0 2.620410 -0.553547 -1.809206 44 6 0 4.448319 -0.033135 -2.769539 45 1 0 4.913328 0.813552 -3.293167 46 1 0 4.414425 -0.887061 -3.459601 47 1 0 5.075074 -0.304812 -1.914383 48 6 0 2.116152 0.606410 -3.528702 49 1 0 1.093304 0.843111 -3.212104 50 1 0 2.085623 -0.279127 -4.178462 51 1 0 2.495110 1.448746 -4.123040 52 6 0 2.368810 2.487343 2.362133 53 1 0 2.595842 1.475658 2.725464 54 6 0 0.852471 2.698690 2.545522 55 1 0 0.568793 3.705274 2.215679 56 1 0 0.573269 2.583400 3.601972 57 1 0 0.277935 1.971812 1.957955 58 6 0 3.161676 3.459571 3.253708 59 1 0 4.242636 3.355381 3.093193 60 1 0 2.941794 3.249831 4.308594 61 1 0 2.884104 4.504726 3.061546 62 6 0 -3.063179 1.632468 0.248976 63 6 0 -2.556139 2.755445 -0.452858 64 6 0 -3.458984 3.721529 -0.922038 65 1 0 -3.074769 4.567455 -1.488941 66 6 0 -4.824099 3.627744 -0.666417 67 1 0 -5.508623 4.383917 -1.047829 68 6 0 -5.299117 2.577214 0.113409 69 1 0 -6.357193 2.526140 0.364439 70 6 0 -4.440085 1.578538 0.594607 71 6 0 -1.074041 2.998276 -0.724221 72 1 0 -0.487237 2.270392 -0.153991 73 6 0 -0.621841 4.394710 -0.250719 74 1 0 -1.061820 5.186508 -0.871764 75 1 0 0.470685 4.467350 -0.323807 76 1 0 -0.919742 4.573395 0.789612 77 6 0 -0.723661 2.810783 -2.212080 78 1 0 -0.980172 1.802219 -2.557425 79 1 0 0.352490 2.960044 -2.365905 80 1 0 -1.274000 3.536457 -2.827180 81 6 0 -5.052657 0.533370 1.529082 82 1 0 -4.268798 -0.157723 1.854228 83 6 0 -3.042285 -1.408366 -0.013110 84 6 0 -3.481432 -1.364460 -1.358363 85 6 0 -4.298019 -2.404366 -1.832748 86 1 0 -4.647669 -2.367093 -2.863093 87 6 0 -4.658991 -3.473490 -1.020736 88 1 0 -5.297356 -4.266509 -1.407557 89 6 0 -4.189236 -3.529096 0.290993 90 1 0 -4.461545 -4.375037 0.916983 91 6 0 -3.380692 -2.511997 0.814171 92 6 0 -3.095417 -0.282947 -2.362776 93 1 0 -2.464088 0.452185 -1.863400 94 6 0 -4.318902 0.482325 -2.900088 95 1 0 -5.002980 -0.193210 -3.432121 96 1 0 -3.991466 1.259832 -3.603365 97 1 0 -4.865167 0.964748 -2.083046 98 6 0 -2.266153 -0.879869 -3.518144 99 1 0 -1.376521 -1.398081 -3.134768 100 1 0 -1.938483 -0.080521 -4.197217 101 1 0 -2.857690 -1.601622 -4.097377 102 6 0 -2.828078 -2.644714 2.232181 103 1 0 -2.763863 -1.634684 2.662918 104 6 0 -1.391235 -3.209728 2.174483 105 1 0 -1.404981 -4.224974 1.754504 106 1 0 -0.949490 -3.252378 3.179788 107 1 0 -0.747940 -2.587843 1.537868 108 6 0 -3.697550 -3.479142 3.187695 109 1 0 -4.737684 -3.127869 3.190184 110 1 0 -3.298692 -3.400986 4.207403 111 1 0 -3.693854 -4.542913 2.913508 112 6 0 -6.148227 -0.303206 0.843353 113 1 0 -6.555307 -1.039674 1.549416 114 1 0 -5.750422 -0.838881 -0.024286 115 1 0 -6.974133 0.340538 0.510448 116 6 0 -5.593829 1.207501 2.808224 117 1 0 -4.806975 1.784326 3.311253 118 1 0 -5.970914 0.444127 3.502971 119 1 0 -6.419555 1.891292 2.571183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760047 0.0417430 0.0355655 Leave Link 202 at Sun Oct 8 10:11:36 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.7657225863 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359781768 Hartrees. Nuclear repulsion after empirical dispersion term = 10965.4297444095 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 10:11:37 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.49D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8716878691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 10:19:38 2017, MaxMem= 2147483648 cpu: 3728.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 10:19:39 2017, MaxMem= 2147483648 cpu: 6.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000026 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 10:20:05 2017, MaxMem= 2147483648 cpu: 180.6 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22772446831 DIIS: error= 8.09D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22772446831 IErMin= 1 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=8.92D-05 OVMax= 2.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 E= -8421.22772516296 Delta-E= -0.000000694650 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22772516296 IErMin= 2 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-02 0.990D+00 Coeff: 0.976D-02 0.990D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.12D-05 DE=-6.95D-07 OVMax= 1.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 9.39D-01 E= -8421.22772513648 Delta-E= 0.000000026477 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22772516296 IErMin= 2 ErrMin= 1.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.707D+00 0.294D+00 Coeff: -0.135D-02 0.707D+00 0.294D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.09D-05 DE= 2.65D-08 OVMax= 1.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-08 CP: 1.00D+00 9.72D-01 3.54D-01 E= -8421.22772516721 Delta-E= -0.000000030726 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22772516721 IErMin= 4 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.452D+00 0.225D+00 0.325D+00 Coeff: -0.187D-02 0.452D+00 0.225D+00 0.325D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.22D-05 DE=-3.07D-08 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 9.77D-01 3.88D-01 3.25D-01 E= -8421.22772516960 Delta-E= -0.000000002387 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772516960 IErMin= 5 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.263D+00 0.138D+00 0.260D+00 0.340D+00 Coeff: -0.121D-02 0.263D+00 0.138D+00 0.260D+00 0.340D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.79D-06 DE=-2.39D-09 OVMax= 2.89D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.79D-01 3.58D-01 4.74D-01 5.09D-01 E= -8421.22772517054 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772517054 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03 0.946D-01 0.526D-01 0.125D+00 0.286D+00 0.442D+00 Coeff: -0.466D-03 0.946D-01 0.526D-01 0.125D+00 0.286D+00 0.442D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.63D-09 MaxDP=1.53D-06 DE=-9.42D-10 OVMax= 9.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 9.79D-01 3.65D-01 4.29D-01 6.48D-01 CP: 6.97D-01 E= -8421.22772517020 Delta-E= 0.000000000338 Rises=F Damp=F DIIS: error= 4.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -8421.22772517054 IErMin= 7 ErrMin= 4.66D-08 ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-04 0.151D-01 0.106D-01 0.359D-01 0.136D+00 0.306D+00 Coeff-Com: 0.497D+00 Coeff: -0.949D-04 0.151D-01 0.106D-01 0.359D-01 0.136D+00 0.306D+00 Coeff: 0.497D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=5.78D-07 DE= 3.38D-10 OVMax= 2.83D-06 SCF Done: E(UB97D) = -8421.22772517 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403770538820D+03 PE=-4.193802400304D+04 EE= 1.414759599464D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 10:28:55 2017, MaxMem= 2147483648 cpu: 4142.8 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 10:28:58 2017, MaxMem= 2147483648 cpu: 19.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 10:28:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 10:31:03 2017, MaxMem= 2147483648 cpu: 963.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.22028560D-01 2.96590021D-02-8.36425381D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000003548 0.000005338 -0.000009132 2 33 -0.000003693 -0.000002875 0.000012731 3 32 -0.000006568 0.000009166 -0.000009692 4 6 -0.000000507 0.000002763 0.000007193 5 6 0.000001228 0.000001219 -0.000002261 6 6 0.000001775 0.000005124 -0.000002819 7 1 0.000002503 0.000003644 0.000000458 8 6 0.000001086 0.000004211 -0.000001656 9 1 0.000001993 0.000005744 -0.000001781 10 6 0.000001144 0.000004797 -0.000004272 11 1 -0.000000454 0.000005680 -0.000003041 12 6 0.000001719 0.000004112 -0.000003945 13 6 0.000001633 0.000002957 0.000002056 14 1 0.000001048 0.000000115 -0.000001672 15 6 0.000005826 0.000002521 0.000001807 16 1 0.000005947 0.000003187 0.000001225 17 1 0.000003382 0.000001503 -0.000000329 18 1 0.000002997 0.000003051 0.000000823 19 6 0.000004427 0.000003072 -0.000002225 20 1 0.000003283 0.000005283 -0.000002350 21 1 0.000004361 0.000000372 0.000000694 22 1 0.000003238 0.000004207 0.000002167 23 6 -0.000005998 0.000007383 0.000002448 24 1 -0.000003093 0.000001309 -0.000003351 25 6 -0.000001042 0.000004443 -0.000003395 26 1 -0.000001609 0.000006779 -0.000003423 27 1 -0.000003142 0.000002778 -0.000002323 28 1 -0.000001895 0.000003763 -0.000003287 29 6 -0.000000101 0.000003744 -0.000003607 30 1 -0.000001018 0.000003065 -0.000001684 31 1 -0.000002780 0.000003203 -0.000002714 32 1 -0.000000375 0.000003698 -0.000002505 33 6 -0.000001308 -0.000003671 0.000002564 34 6 0.000000018 0.000014377 0.000000364 35 6 -0.000001703 0.000000835 -0.000004213 36 1 -0.000002265 0.000003141 -0.000002247 37 6 0.000001429 0.000002133 -0.000002738 38 1 -0.000004619 0.000002607 -0.000003528 39 6 -0.000001168 0.000001094 -0.000007472 40 1 -0.000003044 0.000002448 0.000001397 41 6 -0.000009784 0.000009286 -0.000005736 42 6 0.000002585 -0.000000037 0.000001692 43 1 0.000000528 -0.000003463 -0.000000391 44 6 -0.000002592 0.000004541 -0.000002544 45 1 0.000000169 0.000005065 -0.000001385 46 1 0.000000764 0.000005116 -0.000002006 47 1 0.000000131 0.000004444 -0.000001675 48 6 0.000001531 0.000001516 0.000000644 49 1 0.000000452 0.000001453 -0.000000337 50 1 0.000001353 0.000003068 -0.000000758 51 1 -0.000000985 0.000002433 -0.000001477 52 6 -0.000003747 -0.000004035 -0.000006455 53 1 0.000000861 0.000001549 -0.000002301 54 6 0.000003946 -0.000003138 0.000000228 55 1 -0.000011183 -0.000001404 -0.000002516 56 1 -0.000004348 0.000001799 -0.000000034 57 1 0.000000837 0.000001071 0.000002543 58 6 -0.000003871 -0.000000202 0.000003077 59 1 -0.000005189 0.000001540 -0.000002404 60 1 -0.000005837 -0.000001156 -0.000003796 61 1 -0.000003371 -0.000001214 -0.000006957 62 6 0.000000010 -0.000008840 -0.000000137 63 6 0.000003391 -0.000002116 0.000003899 64 6 -0.000005634 -0.000002636 -0.000001984 65 1 -0.000003261 -0.000004069 0.000000561 66 6 -0.000000535 -0.000004660 0.000002419 67 1 -0.000002054 -0.000004744 0.000000880 68 6 -0.000000228 -0.000003370 0.000001586 69 1 -0.000000672 -0.000005048 0.000002441 70 6 -0.000000727 -0.000009583 0.000003927 71 6 -0.000007773 0.000001362 -0.000008370 72 1 -0.000000931 -0.000000836 -0.000002179 73 6 -0.000005510 -0.000002022 0.000000305 74 1 -0.000002050 -0.000002143 -0.000001886 75 1 -0.000007509 -0.000000547 0.000000451 76 1 -0.000003132 -0.000000438 0.000000558 77 6 -0.000002950 -0.000001216 0.000007169 78 1 -0.000000658 -0.000000614 -0.000000263 79 1 -0.000003470 0.000000742 -0.000001304 80 1 -0.000000913 -0.000001198 0.000000545 81 6 -0.000002019 0.000001140 -0.000000783 82 1 -0.000005282 -0.000000102 0.000002286 83 6 0.000012452 -0.000000338 -0.000002195 84 6 -0.000001539 0.000001529 0.000006789 85 6 0.000003929 -0.000003498 0.000002449 86 1 0.000004025 -0.000002313 0.000003380 87 6 0.000005474 -0.000002081 0.000004462 88 1 0.000004296 -0.000002579 0.000003413 89 6 0.000001419 0.000001648 0.000002464 90 1 0.000004469 -0.000003197 0.000003291 91 6 0.000001978 -0.000013971 -0.000001312 92 6 0.000001887 0.000000406 0.000001922 93 1 -0.000000809 -0.000002016 0.000002951 94 6 0.000001612 -0.000003899 0.000002601 95 1 0.000002047 -0.000002162 0.000001872 96 1 0.000001011 -0.000002082 0.000001244 97 1 0.000000709 -0.000002256 -0.000000045 98 6 0.000001861 -0.000003090 0.000000087 99 1 0.000002796 0.000001577 -0.000000193 100 1 0.000002691 0.000000602 0.000001140 101 1 0.000002924 -0.000000820 0.000001575 102 6 -0.000003450 -0.000004626 0.000003064 103 1 0.000003265 -0.000003739 -0.000000677 104 6 0.000006833 -0.000002463 0.000001253 105 1 0.000004613 -0.000000205 0.000001853 106 1 0.000000931 -0.000001269 0.000001986 107 1 0.000004212 -0.000002763 0.000000504 108 6 0.000004593 -0.000000475 0.000006761 109 1 0.000002502 -0.000005165 0.000000978 110 1 0.000001781 -0.000002739 0.000002466 111 1 0.000004890 -0.000003345 0.000004190 112 6 0.000001906 -0.000007264 0.000005120 113 1 0.000001260 -0.000005270 0.000002675 114 1 0.000001032 -0.000004493 0.000001108 115 1 0.000000397 -0.000006127 0.000002970 116 6 -0.000000720 -0.000007786 0.000001481 117 1 -0.000002762 -0.000006085 0.000001397 118 1 -0.000000490 -0.000006247 0.000002571 119 1 -0.000000573 -0.000007014 0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014377 RMS 0.000003714 Leave Link 716 at Sun Oct 8 10:31:03 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046164 RMS 0.000005284 Search for a local minimum. Step number 92 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52837D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 6.89D-08 DEPred=-8.08D-08 R=-8.52D-01 Trust test=-8.52D-01 RLast= 3.94D-03 DXMaxT set to 8.40D-02 ITU= -1 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 0 ITU= 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00192 0.00215 0.00221 0.00227 0.00230 Eigenvalues --- 0.00231 0.00237 0.00239 0.00241 0.00245 Eigenvalues --- 0.00252 0.00262 0.00271 0.00284 0.00299 Eigenvalues --- 0.00325 0.00405 0.00513 0.00722 0.00807 Eigenvalues --- 0.00900 0.00958 0.01133 0.01155 0.01255 Eigenvalues --- 0.01299 0.01328 0.01378 0.01410 0.01437 Eigenvalues --- 0.01481 0.01586 0.01875 0.01954 0.02067 Eigenvalues --- 0.02086 0.02100 0.02109 0.02122 0.02124 Eigenvalues --- 0.02130 0.02139 0.02157 0.02164 0.02167 Eigenvalues --- 0.02177 0.02181 0.02187 0.02193 0.02200 Eigenvalues --- 0.02223 0.02277 0.02477 0.02607 0.02667 Eigenvalues --- 0.02705 0.02775 0.03432 0.03604 0.03688 Eigenvalues --- 0.03775 0.03804 0.03859 0.03953 0.04034 Eigenvalues --- 0.04132 0.04176 0.04255 0.04732 0.04839 Eigenvalues --- 0.04884 0.04949 0.04975 0.05008 0.05025 Eigenvalues --- 0.05116 0.05229 0.05252 0.05324 0.05355 Eigenvalues --- 0.05369 0.05380 0.05405 0.05417 0.05421 Eigenvalues --- 0.05434 0.05446 0.05448 0.05454 0.05460 Eigenvalues --- 0.05460 0.05474 0.05483 0.05503 0.05515 Eigenvalues --- 0.05528 0.05537 0.05544 0.05547 0.05555 Eigenvalues --- 0.05559 0.05568 0.05579 0.05579 0.05595 Eigenvalues --- 0.05598 0.05611 0.05618 0.05629 0.05665 Eigenvalues --- 0.05698 0.05765 0.05783 0.05804 0.05918 Eigenvalues --- 0.06046 0.06173 0.06383 0.06941 0.07735 Eigenvalues --- 0.08362 0.09044 0.09720 0.10073 0.12119 Eigenvalues --- 0.13206 0.13415 0.14211 0.14602 0.14916 Eigenvalues --- 0.15143 0.15253 0.15501 0.15549 0.15599 Eigenvalues --- 0.15760 0.15848 0.15883 0.15911 0.15950 Eigenvalues --- 0.15958 0.15974 0.15984 0.15985 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16002 0.16003 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16009 0.16012 0.16013 0.16016 Eigenvalues --- 0.16019 0.16022 0.16026 0.16030 0.16038 Eigenvalues --- 0.16048 0.16053 0.16055 0.16060 0.16078 Eigenvalues --- 0.16093 0.16114 0.16118 0.16123 0.16143 Eigenvalues --- 0.16166 0.16206 0.16227 0.16248 0.16296 Eigenvalues --- 0.16366 0.16400 0.16454 0.16568 0.16752 Eigenvalues --- 0.16956 0.17091 0.17238 0.17405 0.17908 Eigenvalues --- 0.18056 0.18297 0.18588 0.18814 0.18879 Eigenvalues --- 0.18926 0.19383 0.19710 0.19962 0.20296 Eigenvalues --- 0.21242 0.21930 0.22151 0.22180 0.22231 Eigenvalues --- 0.22486 0.23073 0.23556 0.23631 0.23752 Eigenvalues --- 0.24162 0.24715 0.24847 0.24958 0.25143 Eigenvalues --- 0.25370 0.25844 0.26537 0.27584 0.27846 Eigenvalues --- 0.27868 0.28104 0.28197 0.28277 0.28327 Eigenvalues --- 0.28359 0.28403 0.28419 0.28444 0.28502 Eigenvalues --- 0.28592 0.28636 0.28734 0.28896 0.28929 Eigenvalues --- 0.29030 0.29641 0.29790 0.30184 0.30308 Eigenvalues --- 0.30847 0.31231 0.31366 0.32007 0.32636 Eigenvalues --- 0.33631 0.33686 0.33720 0.33771 0.33776 Eigenvalues --- 0.33789 0.33793 0.33799 0.33804 0.33811 Eigenvalues --- 0.33811 0.33815 0.33828 0.33831 0.33841 Eigenvalues --- 0.33846 0.33851 0.33874 0.33877 0.33886 Eigenvalues --- 0.33890 0.33899 0.33901 0.33910 0.33917 Eigenvalues --- 0.33920 0.33926 0.33933 0.33938 0.33940 Eigenvalues --- 0.33957 0.33976 0.33991 0.34027 0.34037 Eigenvalues --- 0.34042 0.34053 0.34092 0.34125 0.34137 Eigenvalues --- 0.34153 0.34222 0.34271 0.34281 0.34336 Eigenvalues --- 0.34411 0.34470 0.34475 0.34527 0.34582 Eigenvalues --- 0.34721 0.34771 0.34872 0.34911 0.34916 Eigenvalues --- 0.34919 0.34921 0.34969 0.34996 0.35009 Eigenvalues --- 0.35026 0.35073 0.35100 0.35148 0.35226 Eigenvalues --- 0.35428 0.35503 0.35854 0.36665 0.37434 Eigenvalues --- 0.38139 0.38228 0.39541 0.39990 0.40658 Eigenvalues --- 0.42524 0.43070 0.43288 0.43730 0.44914 Eigenvalues --- 0.45182 0.45257 0.45361 0.45504 0.45525 Eigenvalues --- 0.45607 0.45734 0.46417 0.46629 0.46719 Eigenvalues --- 0.46943 0.47198 0.49390 0.55812 0.62436 Eigenvalues --- 0.72639 0.75426 0.91303 0.97078 1.09343 Eigenvalues --- 1.76127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.84657491D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.22D-06 SmlDif= 1.00D-05 RMS Error= 0.1076419963D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.29668 -0.18232 -0.17897 0.04365 0.02096 Iteration 1 RMS(Cart)= 0.00054075 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.06D-03 DCOld= 1.00D+10 DXMaxT= 8.40D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73348 -0.00001 -0.00004 0.00001 -0.00003 4.73345 R2 3.79586 0.00000 -0.00001 -0.00004 -0.00004 3.79581 R3 3.80653 0.00000 -0.00001 0.00001 0.00000 3.80653 R4 4.68794 0.00000 -0.00002 0.00006 0.00004 4.68798 R5 3.80516 -0.00001 0.00001 -0.00001 0.00000 3.80516 R6 3.81038 0.00000 0.00002 -0.00001 0.00001 3.81039 R7 2.68021 0.00000 0.00000 0.00001 0.00001 2.68021 R8 2.68543 0.00000 0.00000 0.00000 0.00000 2.68542 R9 2.65123 0.00000 0.00000 0.00000 0.00000 2.65122 R10 2.88333 0.00000 0.00000 0.00001 0.00001 2.88334 R11 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R12 2.63071 0.00000 0.00000 0.00000 0.00001 2.63071 R13 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R14 2.62994 0.00000 0.00000 0.00000 -0.00001 2.62993 R15 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R16 2.64975 0.00000 0.00000 0.00000 0.00000 2.64976 R17 2.88826 0.00000 0.00000 0.00001 0.00002 2.88828 R18 2.07056 0.00000 0.00001 0.00000 0.00000 2.07057 R19 2.91385 0.00000 -0.00001 0.00000 -0.00001 2.91384 R20 2.91187 0.00000 0.00001 0.00001 0.00002 2.91189 R21 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 R22 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 R23 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R24 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 R25 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 R26 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R27 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06413 R28 2.90980 0.00000 -0.00001 0.00000 0.00000 2.90980 R29 2.91744 0.00000 0.00000 0.00000 0.00000 2.91744 R30 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R31 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R32 2.06863 0.00000 0.00000 0.00000 0.00001 2.06864 R33 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R34 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R35 2.07522 0.00000 0.00000 0.00000 0.00000 2.07521 R36 2.67897 0.00000 0.00001 -0.00001 0.00000 2.67897 R37 2.68451 0.00000 -0.00001 -0.00001 -0.00002 2.68449 R38 2.65314 0.00000 0.00000 0.00000 0.00000 2.65314 R39 2.88648 -0.00001 0.00001 -0.00003 -0.00003 2.88645 R40 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R41 2.62910 0.00000 0.00000 0.00000 0.00000 2.62910 R42 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R43 2.63396 0.00000 0.00000 0.00000 0.00000 2.63395 R44 2.05446 0.00000 0.00001 0.00000 0.00001 2.05447 R45 2.64837 0.00000 0.00000 0.00000 0.00000 2.64837 R46 2.89138 0.00000 -0.00001 0.00000 -0.00002 2.89136 R47 2.06195 -0.00001 0.00000 -0.00001 -0.00001 2.06194 R48 2.91353 0.00000 -0.00001 0.00000 0.00000 2.91353 R49 2.91308 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1.62055 A3 1.74308 0.00002 0.00000 0.00003 0.00002 1.74310 A4 1.98805 -0.00003 0.00001 -0.00001 0.00000 1.98805 A5 1.62793 0.00001 -0.00003 -0.00003 -0.00005 1.62788 A6 1.71855 0.00002 -0.00003 -0.00002 -0.00005 1.71850 A7 1.80493 -0.00004 0.00002 -0.00011 -0.00010 1.80483 A8 2.14318 0.00000 -0.00001 -0.00001 -0.00002 2.14316 A9 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 A10 2.08875 0.00000 0.00000 0.00001 0.00001 2.08876 A11 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 A12 2.16592 0.00000 -0.00001 -0.00001 -0.00002 2.16590 A13 2.04327 0.00000 0.00001 0.00001 0.00002 2.04329 A14 2.07434 0.00000 0.00000 0.00001 0.00001 2.07436 A15 2.12095 0.00000 0.00000 -0.00001 -0.00001 2.12094 A16 2.08783 0.00000 0.00000 0.00000 0.00000 2.08782 A17 2.10094 0.00000 0.00000 0.00000 0.00000 2.10094 A18 2.08007 0.00000 0.00000 0.00001 0.00001 2.08008 A19 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10171 A20 2.09056 0.00000 0.00000 -0.00001 -0.00001 2.09055 A21 2.11978 0.00000 0.00000 0.00000 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D167 -0.12335 0.00000 -0.00001 0.00000 -0.00001 -0.12336 D168 3.00571 0.00000 -0.00002 -0.00005 -0.00007 3.00564 D169 -3.02884 0.00000 0.00005 0.00000 0.00006 -3.02878 D170 0.17166 -0.00001 0.00000 0.00007 0.00008 0.17174 D171 0.11286 0.00000 0.00001 -0.00001 0.00000 0.11286 D172 -2.96982 0.00000 -0.00004 0.00006 0.00002 -2.96980 D173 -3.10724 0.00000 0.00000 -0.00004 -0.00004 -3.10728 D174 0.04655 0.00000 -0.00001 0.00002 0.00001 0.04656 D175 0.04600 0.00000 0.00002 0.00001 0.00002 0.04602 D176 -3.08339 0.00000 0.00001 0.00006 0.00007 -3.08332 D177 -0.16263 0.00000 0.00003 0.00006 0.00009 -0.16255 D178 -2.21331 0.00001 0.00005 0.00006 0.00011 -2.21321 D179 1.90737 0.00000 0.00003 0.00007 0.00010 1.90747 D180 2.96662 0.00000 0.00001 0.00001 0.00003 2.96664 D181 0.91594 0.00000 0.00004 0.00001 0.00004 0.91598 D182 -1.24656 0.00000 0.00002 0.00002 0.00004 -1.24652 D183 -3.13175 0.00000 0.00002 -0.00001 0.00001 -3.13174 D184 0.04096 0.00000 0.00001 -0.00001 0.00000 0.04096 D185 0.02214 0.00000 0.00001 0.00005 0.00005 0.02220 D186 -3.08834 0.00000 0.00000 0.00004 0.00004 -3.08829 D187 3.08280 0.00000 0.00001 -0.00001 -0.00001 3.08279 D188 -0.05208 0.00000 0.00000 -0.00001 -0.00001 -0.05208 D189 -0.02768 0.00000 0.00000 -0.00001 -0.00002 -0.02769 D190 3.12064 0.00000 -0.00001 -0.00001 -0.00002 3.12062 D191 -0.02467 0.00000 -0.00001 0.00002 0.00001 -0.02467 D192 3.06236 0.00000 0.00003 -0.00005 -0.00001 3.06235 D193 3.12358 0.00000 -0.00002 0.00002 0.00001 3.12359 D194 -0.07257 0.00000 0.00003 -0.00004 -0.00001 -0.07258 D195 -0.02263 0.00000 0.00000 -0.00011 -0.00012 -0.02274 D196 -2.10079 0.00000 0.00000 -0.00014 -0.00014 -2.10093 D197 2.00906 0.00000 -0.00002 -0.00012 -0.00014 2.00892 D198 -3.10644 0.00000 -0.00005 -0.00005 -0.00010 -3.10654 D199 1.09859 0.00000 -0.00005 -0.00007 -0.00012 1.09847 D200 -1.07475 0.00000 -0.00006 -0.00006 -0.00012 -1.07487 D201 -1.20515 0.00000 0.00001 0.00007 0.00007 -1.20507 D202 2.99215 0.00000 0.00001 0.00005 0.00006 2.99221 D203 0.89578 0.00000 0.00000 0.00005 0.00005 0.89582 D204 3.00413 0.00000 0.00004 0.00006 0.00010 3.00423 D205 0.91824 0.00000 0.00004 0.00005 0.00008 0.91833 D206 -1.17813 0.00000 0.00003 0.00004 0.00007 -1.17806 D207 0.97714 0.00000 0.00001 0.00006 0.00007 0.97721 D208 -1.10875 0.00000 0.00001 0.00004 0.00005 -1.10869 D209 3.07807 0.00000 0.00000 0.00004 0.00004 3.07811 D210 -1.01906 0.00000 0.00017 -0.00006 0.00011 -1.01895 D211 -3.10922 0.00000 0.00019 -0.00007 0.00012 -3.10910 D212 1.07885 0.00000 0.00017 -0.00007 0.00010 1.07894 D213 1.06449 0.00000 0.00016 -0.00005 0.00012 1.06461 D214 -1.02566 0.00000 0.00018 -0.00005 0.00013 -1.02553 D215 -3.12078 0.00000 0.00016 -0.00005 0.00011 -3.12067 D216 3.08132 0.00000 0.00018 -0.00003 0.00015 3.08147 D217 0.99116 0.00000 0.00020 -0.00003 0.00016 0.99132 D218 -1.10396 0.00000 0.00018 -0.00003 0.00014 -1.10382 D219 3.13861 0.00000 -0.00002 -0.00011 -0.00013 3.13848 D220 1.04301 0.00000 -0.00002 -0.00012 -0.00014 1.04287 D221 -1.06434 0.00000 -0.00001 -0.00010 -0.00012 -1.06445 D222 1.04383 0.00000 -0.00002 -0.00013 -0.00015 1.04368 D223 -1.05177 0.00000 -0.00002 -0.00014 -0.00015 -1.05193 D224 3.12407 0.00000 -0.00001 -0.00012 -0.00013 3.12393 D225 -0.97639 0.00000 -0.00002 -0.00015 -0.00017 -0.97656 D226 -3.07199 0.00000 -0.00002 -0.00016 -0.00017 -3.07216 D227 1.10385 0.00000 -0.00001 -0.00014 -0.00015 1.10370 D228 -0.97578 0.00000 0.00002 0.00001 0.00003 -0.97575 D229 -3.07585 0.00000 0.00002 0.00001 0.00004 -3.07582 D230 1.12155 0.00000 0.00002 0.00000 0.00002 1.12158 D231 1.08538 0.00000 0.00001 0.00000 0.00002 1.08540 D232 -1.01469 0.00000 0.00001 0.00001 0.00002 -1.01467 D233 -3.10046 0.00000 0.00001 0.00000 0.00001 -3.10046 D234 3.11738 0.00000 0.00001 0.00003 0.00004 3.11742 D235 1.01731 0.00000 0.00001 0.00003 0.00005 1.01735 D236 -1.06847 0.00000 0.00001 0.00002 0.00003 -1.06844 D237 -3.09553 0.00000 -0.00007 -0.00002 -0.00009 -3.09562 D238 0.08258 0.00000 -0.00006 -0.00019 -0.00025 0.08233 D239 0.04413 0.00000 -0.00003 0.00001 -0.00001 0.04411 D240 -3.06095 0.00000 -0.00001 -0.00015 -0.00017 -3.06112 D241 3.10349 0.00000 0.00009 0.00009 0.00018 3.10367 D242 -0.09063 0.00001 0.00008 0.00014 0.00022 -0.09041 D243 -0.03626 0.00000 0.00005 0.00006 0.00011 -0.03615 D244 3.05280 0.00001 0.00004 0.00011 0.00015 3.05296 D245 3.12832 0.00000 0.00000 -0.00006 -0.00006 3.12825 D246 -0.01899 0.00000 -0.00001 -0.00007 -0.00009 -0.01908 D247 -0.04689 0.00000 -0.00001 0.00009 0.00008 -0.04681 D248 3.08899 0.00000 -0.00002 0.00008 0.00005 3.08905 D249 -0.03327 0.00000 -0.00003 0.00014 0.00011 -0.03316 D250 -2.08902 0.00000 -0.00004 0.00015 0.00010 -2.08892 D251 2.01599 0.00000 -0.00001 0.00017 0.00016 2.01615 D252 -3.13896 0.00000 -0.00002 -0.00002 -0.00004 -3.13900 D253 1.08848 0.00000 -0.00003 -0.00002 -0.00005 1.08843 D254 -1.08970 0.00000 0.00000 0.00001 0.00001 -1.08970 D255 3.13605 0.00000 0.00002 0.00005 0.00006 3.13611 D256 -0.01412 0.00000 0.00003 0.00006 0.00009 -0.01403 D257 -0.01131 0.00000 0.00000 0.00003 0.00004 -0.01127 D258 3.12171 0.00000 0.00002 0.00005 0.00007 3.12177 D259 -3.12491 0.00000 0.00000 -0.00005 -0.00005 -3.12496 D260 0.02246 0.00000 -0.00001 0.00001 0.00001 0.02246 D261 0.00811 0.00000 0.00001 -0.00003 -0.00002 0.00809 D262 -3.12770 0.00000 0.00001 0.00003 0.00004 -3.12767 D263 0.00264 0.00000 -0.00003 -0.00007 -0.00011 0.00253 D264 -3.08748 0.00000 -0.00003 -0.00012 -0.00015 -3.08763 D265 -3.13316 0.00000 -0.00004 -0.00001 -0.00005 -3.13320 D266 0.05991 0.00000 -0.00003 -0.00006 -0.00009 0.05982 D267 0.62552 0.00000 -0.00008 -0.00016 -0.00024 0.62528 D268 -1.40429 0.00000 -0.00009 -0.00014 -0.00023 -1.40452 D269 2.69794 0.00000 -0.00010 -0.00018 -0.00028 2.69765 D270 -2.56887 0.00000 -0.00009 -0.00011 -0.00020 -2.56907 D271 1.68450 0.00000 -0.00009 -0.00009 -0.00019 1.68431 D272 -0.49645 0.00000 -0.00011 -0.00013 -0.00024 -0.49670 D273 -1.07460 0.00000 0.00000 -0.00015 -0.00015 -1.07475 D274 3.12386 0.00000 0.00000 -0.00014 -0.00014 3.12373 D275 1.03612 0.00000 -0.00001 -0.00015 -0.00016 1.03596 D276 3.12926 0.00000 -0.00002 -0.00015 -0.00017 3.12909 D277 1.04454 0.00000 -0.00002 -0.00014 -0.00016 1.04439 D278 -1.04320 0.00000 -0.00003 -0.00015 -0.00018 -1.04338 D279 1.10164 0.00000 -0.00003 -0.00015 -0.00018 1.10146 D280 -0.98308 0.00000 -0.00003 -0.00014 -0.00017 -0.98324 D281 -3.07082 0.00000 -0.00004 -0.00015 -0.00019 -3.07101 D282 -0.98109 0.00000 -0.00002 0.00007 0.00005 -0.98104 D283 -3.07566 0.00000 -0.00002 0.00005 0.00002 -3.07564 D284 1.11677 0.00000 -0.00002 0.00006 0.00004 1.11681 D285 1.08753 0.00000 0.00000 0.00009 0.00010 1.08763 D286 -1.00703 0.00000 -0.00001 0.00007 0.00007 -1.00696 D287 -3.09779 0.00000 -0.00001 0.00009 0.00008 -3.09771 D288 3.11005 0.00000 0.00001 0.00009 0.00009 3.11014 D289 1.01548 0.00000 0.00000 0.00007 0.00007 1.01555 D290 -1.07528 0.00000 0.00000 0.00009 0.00008 -1.07520 D291 -1.11192 0.00000 0.00005 -0.00004 0.00001 -1.11191 D292 3.07733 0.00000 0.00005 -0.00004 0.00001 3.07735 D293 0.97286 0.00000 0.00005 -0.00004 0.00001 0.97287 D294 3.13568 0.00000 0.00006 -0.00002 0.00004 3.13572 D295 1.04175 0.00000 0.00006 -0.00002 0.00004 1.04179 D296 -1.06273 0.00000 0.00006 -0.00002 0.00004 -1.06269 D297 1.11160 0.00000 0.00005 -0.00002 0.00003 1.11163 D298 -0.98234 0.00000 0.00006 -0.00002 0.00003 -0.98230 D299 -3.08681 0.00000 0.00005 -0.00002 0.00003 -3.08678 D300 -0.90740 0.00000 0.00008 -0.00006 0.00001 -0.90739 D301 -3.00339 0.00000 0.00007 -0.00006 0.00001 -3.00338 D302 1.20635 0.00000 0.00007 -0.00007 0.00000 1.20635 D303 1.17492 0.00000 0.00005 -0.00009 -0.00004 1.17488 D304 -0.92106 0.00000 0.00005 -0.00009 -0.00004 -0.92110 D305 -2.99451 0.00000 0.00005 -0.00010 -0.00005 -2.99456 D306 -3.07883 0.00000 0.00006 -0.00008 -0.00001 -3.07884 D307 1.10838 0.00000 0.00006 -0.00008 -0.00002 1.10836 D308 -0.96507 0.00000 0.00006 -0.00009 -0.00003 -0.96510 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003056 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-3.767344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 8 10:31:05 2017, MaxMem= 2147483648 cpu: 12.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.31D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963732 -0.294808 0.861791 2 33 0 -1.932410 0.062207 0.806254 3 32 0 -0.001061 -0.367883 -0.690121 4 6 0 3.414407 -1.574859 0.321683 5 6 0 3.147402 -2.816472 -0.309745 6 6 0 4.225677 -3.587464 -0.769322 7 1 0 4.019797 -4.522401 -1.287402 8 6 0 5.544061 -3.190018 -0.564671 9 1 0 6.366774 -3.799877 -0.934757 10 6 0 5.797875 -2.024330 0.151972 11 1 0 6.824967 -1.733981 0.365865 12 6 0 4.755612 -1.209936 0.617365 13 6 0 1.746966 -3.381635 -0.527533 14 1 0 1.023518 -2.758405 0.009830 15 6 0 1.598318 -4.801090 0.056100 16 1 0 2.236878 -5.522423 -0.470823 17 1 0 0.556531 -5.133215 -0.044746 18 1 0 1.869170 -4.816629 1.119525 19 6 0 1.360997 -3.360923 -2.019175 20 1 0 1.426203 -2.345653 -2.431173 21 1 0 0.331474 -3.719410 -2.154737 22 1 0 2.036740 -4.007237 -2.596499 23 6 0 5.151400 -0.010013 1.477349 24 1 0 4.245936 0.503613 1.808133 25 6 0 6.002380 1.015581 0.706008 26 1 0 6.942573 0.560312 0.365127 27 1 0 6.252215 1.863079 1.358573 28 1 0 5.461683 1.398038 -0.165594 29 6 0 5.876084 -0.475464 2.758614 30 1 0 5.259811 -1.189321 3.320414 31 1 0 6.088891 0.388984 3.402816 32 1 0 6.829823 -0.963682 2.517841 33 6 0 2.676483 1.401130 0.041243 34 6 0 3.033832 1.495658 -1.327370 35 6 0 3.444984 2.741006 -1.828600 36 1 0 3.729696 2.816662 -2.876559 37 6 0 3.496093 3.870966 -1.018550 38 1 0 3.811649 4.828263 -1.430749 39 6 0 3.148248 3.768252 0.327261 40 1 0 3.199404 4.652169 0.958155 41 6 0 2.745973 2.545108 0.880590 42 6 0 3.020930 0.327991 -2.311989 43 1 0 2.620498 -0.553690 -1.809134 44 6 0 4.448380 -0.032945 -2.769345 45 1 0 4.913300 0.813861 -3.292858 46 1 0 4.414692 -0.886820 -3.459483 47 1 0 5.075110 -0.304591 -1.914156 48 6 0 2.116132 0.606149 -3.528659 49 1 0 1.093204 0.842565 -3.212106 50 1 0 2.085874 -0.279375 -4.178449 51 1 0 2.494900 1.448608 -4.122951 52 6 0 2.368456 2.487241 2.362198 53 1 0 2.595435 1.475518 2.725457 54 6 0 0.852180 2.698763 2.545921 55 1 0 0.568628 3.705521 2.216506 56 1 0 0.573164 2.583127 3.602382 57 1 0 0.277397 1.972202 1.958206 58 6 0 3.161628 3.459344 3.253645 59 1 0 4.242549 3.354827 3.093080 60 1 0 2.941740 3.249773 4.308563 61 1 0 2.884347 4.504556 3.061373 62 6 0 -3.062856 1.632508 0.248710 63 6 0 -2.555669 2.755350 -0.453213 64 6 0 -3.458389 3.721444 -0.922608 65 1 0 -3.074046 4.567287 -1.489554 66 6 0 -4.823539 3.627800 -0.667099 67 1 0 -5.507970 4.383972 -1.048681 68 6 0 -5.298708 2.577408 0.112825 69 1 0 -6.356808 2.526445 0.363775 70 6 0 -4.439791 1.578730 0.594222 71 6 0 -1.073519 2.998064 -0.724387 72 1 0 -0.486842 2.270184 -0.154031 73 6 0 -0.621380 4.394508 -0.250860 74 1 0 -1.061325 5.186275 -0.871972 75 1 0 0.471148 4.467172 -0.323823 76 1 0 -0.919415 4.573193 0.789435 77 6 0 -0.722932 2.810473 -2.212164 78 1 0 -0.979567 1.801934 -2.557496 79 1 0 0.353266 2.959534 -2.365839 80 1 0 -1.273059 3.536217 -2.827371 81 6 0 -5.052490 0.533725 1.528795 82 1 0 -4.268720 -0.157441 1.854007 83 6 0 -3.042417 -1.408291 -0.013055 84 6 0 -3.481350 -1.364589 -1.358380 85 6 0 -4.298023 -2.404469 -1.832669 86 1 0 -4.647559 -2.367321 -2.863056 87 6 0 -4.659200 -3.473430 -1.020526 88 1 0 -5.297580 -4.266458 -1.407302 89 6 0 -4.189655 -3.528833 0.291281 90 1 0 -4.462152 -4.374617 0.917402 91 6 0 -3.381128 -2.511682 0.814397 92 6 0 -3.095184 -0.283238 -2.362922 93 1 0 -2.463826 0.451933 -1.863620 94 6 0 -4.318587 0.482027 -2.900421 95 1 0 -5.002590 -0.193523 -3.432536 96 1 0 -3.991052 1.259511 -3.603678 97 1 0 -4.864973 0.964465 -2.083472 98 6 0 -2.265937 -0.880385 -3.518200 99 1 0 -1.376391 -1.398694 -3.134761 100 1 0 -1.938143 -0.081152 -4.197344 101 1 0 -2.857564 -1.602111 -4.097376 102 6 0 -2.828906 -2.644100 2.232590 103 1 0 -2.764506 -1.633939 2.662987 104 6 0 -1.392221 -3.209551 2.175433 105 1 0 -1.406176 -4.224926 1.755766 106 1 0 -0.950742 -3.252020 3.180864 107 1 0 -0.748591 -2.588045 1.538779 108 6 0 -3.698916 -3.477908 3.188172 109 1 0 -4.738927 -3.126266 3.190251 110 1 0 -3.300305 -3.399543 4.207961 111 1 0 -3.695533 -4.541775 2.914362 112 6 0 -6.148187 -0.302756 0.843166 113 1 0 -6.555263 -1.039201 1.549254 114 1 0 -5.750496 -0.838451 -0.024517 115 1 0 -6.974070 0.341047 0.510325 116 6 0 -5.593525 1.208103 2.807871 117 1 0 -4.806559 1.784886 3.310776 118 1 0 -5.970681 0.444879 3.502744 119 1 0 -6.419163 1.891978 2.570768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760053 0.0417434 0.0355668 Leave Link 202 at Sun Oct 8 10:31:06 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 228 alpha electrons 226 beta electrons nuclear repulsion energy 10965.8277758081 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3359842200 Hartrees. Nuclear repulsion after empirical dispersion term = 10965.4917915882 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Sun Oct 8 10:31:06 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1659 RedAO= T EigKep= 3.72D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.49D-07 NDBF= 7492 NBFD= 7492 NRank= 7421 NBFDU= 7421 S*AI*S= 14.8716177836 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1551 1551 1551 1551 1551 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sun Oct 8 10:39:00 2017, MaxMem= 2147483648 cpu: 3584.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 8 10:39:01 2017, MaxMem= 2147483648 cpu: 6.6 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2ge_3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000020 0.000004 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 Leave Link 401 at Sun Oct 8 10:39:24 2017, MaxMem= 2147483648 cpu: 160.8 (Enter /share/apps/Gaussian/g09/l502.exe) UHF open shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -8421.22772450349 DIIS: error= 8.95D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.22772450349 IErMin= 1 ErrMin= 8.95D-06 ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=8.17D-05 OVMax= 1.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.23D-07 CP: 1.00D+00 E= -8421.22772522832 Delta-E= -0.000000724835 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.22772522832 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.988D+00 Coeff: 0.119D-01 0.988D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.04D-05 DE=-7.25D-07 OVMax= 7.80D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 9.39D-01 E= -8421.22772520367 Delta-E= 0.000000024651 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -8421.22772522832 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.690D+00 0.311D+00 Coeff: -0.116D-02 0.690D+00 0.311D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.60D-05 DE= 2.47D-08 OVMax= 4.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.71D-01 4.43D-01 E= -8421.22772523485 Delta-E= -0.000000031174 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.22772523485 IErMin= 4 ErrMin= 6.54D-07 ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.408D+00 0.218D+00 0.376D+00 Coeff: -0.158D-02 0.408D+00 0.218D+00 0.376D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.46D-06 DE=-3.12D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.78D-01 4.06D-01 5.59D-01 E= -8421.22772523591 Delta-E= -0.000000001066 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.22772523591 IErMin= 5 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-03 0.198D+00 0.110D+00 0.249D+00 0.444D+00 Coeff: -0.821D-03 0.198D+00 0.110D+00 0.249D+00 0.444D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=3.56D-06 DE=-1.07D-09 OVMax= 2.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 9.78D-01 4.02D-01 5.75D-01 5.43D-01 E= -8421.22772523644 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.22772523644 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.825D-01 0.484D-01 0.135D+00 0.370D+00 0.365D+00 Coeff: -0.356D-03 0.825D-01 0.484D-01 0.135D+00 0.370D+00 0.365D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.46D-06 DE=-5.24D-10 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.09D-09 CP: 1.00D+00 9.79D-01 4.03D-01 5.75D-01 7.99D-01 CP: 3.72D-01 E= -8421.22772523554 Delta-E= 0.000000000895 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -8421.22772523644 IErMin= 7 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.204D-01 0.134D-01 0.520D-01 0.205D+00 0.334D+00 Coeff-Com: 0.375D+00 Coeff: -0.103D-03 0.204D-01 0.134D-01 0.520D-01 0.205D+00 0.334D+00 Coeff: 0.375D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=8.03D-07 DE= 8.95D-10 OVMax= 4.90D-06 SCF Done: E(UB97D) = -8421.22772524 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 1.0000 = 2.0067 S= 1.0022 = 0.000000000000E+00 KE= 8.403770682555D+03 PE=-4.193814834506D+04 EE= 1.414765814568D+04 Annihilation of the first spin contaminant: S**2 before annihilation 2.0067, after 2.0000 Leave Link 502 at Sun Oct 8 10:48:38 2017, MaxMem= 2147483648 cpu: 4199.4 (Enter /share/apps/Gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Sun Oct 8 10:48:45 2017, MaxMem= 2147483648 cpu: 44.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 8 10:48:45 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Oct 8 10:51:40 2017, MaxMem= 2147483648 cpu: 1222.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.22247351D-01 2.96422283D-02-8.36624507D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 33 0.000004234 -0.000002909 0.000000645 2 33 -0.000002048 -0.000007038 0.000004311 3 32 -0.000000160 0.000001859 -0.000006324 4 6 -0.000000020 -0.000000169 0.000003260 5 6 0.000005320 0.000002824 -0.000002733 6 6 0.000001931 0.000004395 -0.000001375 7 1 0.000003812 0.000005213 -0.000000791 8 6 0.000001973 0.000007130 -0.000001375 9 1 0.000002117 0.000005744 -0.000002251 10 6 0.000000002 0.000004145 0.000000889 11 1 -0.000000347 0.000005711 -0.000001984 12 6 -0.000004099 0.000004501 -0.000003063 13 6 0.000002517 0.000002244 -0.000000030 14 1 0.000001414 0.000002363 -0.000000330 15 6 0.000002500 0.000002387 0.000001999 16 1 0.000003727 0.000002043 0.000000552 17 1 0.000003422 0.000002264 0.000000342 18 1 0.000003230 0.000002368 0.000000830 19 6 0.000004030 0.000003937 0.000000520 20 1 0.000001910 0.000003868 -0.000001487 21 1 0.000003152 0.000001340 0.000002816 22 1 0.000004380 0.000003260 -0.000000121 23 6 -0.000001224 0.000008303 -0.000000025 24 1 0.000000038 0.000002562 -0.000002312 25 6 -0.000002654 0.000002272 -0.000002820 26 1 -0.000001565 0.000006336 -0.000003703 27 1 -0.000003338 0.000004430 -0.000002720 28 1 -0.000003792 0.000004277 -0.000001087 29 6 -0.000000546 0.000003703 -0.000006438 30 1 -0.000000920 0.000003211 -0.000001869 31 1 -0.000003051 0.000003202 -0.000003438 32 1 -0.000002126 0.000005209 -0.000003453 33 6 -0.000003924 -0.000001533 -0.000004150 34 6 0.000004999 0.000008568 0.000000354 35 6 -0.000002564 -0.000000215 -0.000003603 36 1 -0.000002679 0.000002728 -0.000000991 37 6 -0.000000656 0.000002157 -0.000000066 38 1 -0.000004309 0.000002376 -0.000003546 39 6 -0.000001757 -0.000001021 -0.000008222 40 1 -0.000004604 0.000003012 -0.000004509 41 6 -0.000007551 0.000005271 -0.000002643 42 6 0.000000569 -0.000000926 -0.000002187 43 1 0.000000155 0.000000017 0.000001384 44 6 -0.000004941 0.000005188 -0.000002480 45 1 0.000000436 0.000004726 -0.000002354 46 1 0.000000867 0.000005067 -0.000001600 47 1 0.000002084 0.000004005 -0.000003894 48 6 0.000002257 0.000003720 -0.000002209 49 1 -0.000001402 0.000001080 -0.000002537 50 1 0.000001752 0.000003266 -0.000001655 51 1 -0.000000972 0.000005266 -0.000000443 52 6 -0.000005012 0.000002166 -0.000001375 53 1 0.000001911 0.000001373 -0.000002640 54 6 0.000000206 -0.000002281 -0.000001505 55 1 -0.000006788 -0.000002480 -0.000003515 56 1 -0.000003509 -0.000000761 0.000000104 57 1 -0.000003653 0.000003417 0.000000826 58 6 -0.000005395 0.000001010 0.000002303 59 1 -0.000003851 0.000000720 -0.000002213 60 1 -0.000005876 -0.000001265 -0.000002745 61 1 -0.000003316 0.000001039 -0.000001872 62 6 0.000000637 -0.000004619 -0.000001609 63 6 -0.000000329 -0.000005157 0.000003074 64 6 -0.000001198 -0.000002887 -0.000000287 65 1 -0.000002147 -0.000002023 -0.000000146 66 6 -0.000002852 -0.000003861 0.000001156 67 1 -0.000002121 -0.000005074 0.000001425 68 6 -0.000000933 -0.000003294 0.000001416 69 1 -0.000000451 -0.000005330 0.000002369 70 6 0.000000824 -0.000006420 0.000003944 71 6 -0.000004628 0.000000503 -0.000001518 72 1 -0.000003218 0.000003375 -0.000001794 73 6 -0.000005081 -0.000003835 -0.000000476 74 1 -0.000004333 -0.000002102 -0.000000332 75 1 -0.000007622 -0.000000295 -0.000000223 76 1 -0.000004297 -0.000001171 -0.000000671 77 6 -0.000002032 -0.000000119 0.000001770 78 1 0.000000763 -0.000000966 -0.000001153 79 1 -0.000002479 0.000000228 0.000000726 80 1 -0.000000817 -0.000000573 -0.000000872 81 6 0.000000733 -0.000005668 0.000001947 82 1 0.000001111 -0.000003905 0.000001063 83 6 0.000004755 -0.000000724 -0.000001852 84 6 0.000007916 -0.000004194 0.000006292 85 6 0.000000742 -0.000001033 0.000000816 86 1 0.000003772 -0.000001835 0.000002634 87 6 0.000005390 -0.000004008 0.000002528 88 1 0.000004482 -0.000002647 0.000003156 89 6 0.000002834 -0.000002556 0.000006112 90 1 0.000004651 -0.000002654 0.000004103 91 6 0.000002393 -0.000003899 0.000001531 92 6 -0.000004870 0.000001445 0.000001063 93 1 -0.000000773 0.000000871 0.000001522 94 6 0.000004392 -0.000003364 0.000001900 95 1 0.000001638 -0.000002319 0.000002816 96 1 0.000000890 -0.000002158 0.000001938 97 1 0.000000877 -0.000004138 0.000001259 98 6 0.000004548 -0.000002415 0.000002832 99 1 0.000002000 0.000000658 0.000000802 100 1 0.000002442 -0.000000184 0.000000926 101 1 0.000002708 -0.000000749 0.000001301 102 6 0.000000546 -0.000001287 0.000001521 103 1 0.000002053 -0.000003470 0.000002219 104 6 0.000005641 -0.000001294 0.000002102 105 1 0.000002823 -0.000000709 0.000001687 106 1 0.000000711 -0.000001288 0.000001118 107 1 0.000001749 -0.000001101 -0.000000162 108 6 0.000003110 -0.000002328 0.000003424 109 1 0.000002125 -0.000005067 0.000002497 110 1 0.000001980 -0.000003687 0.000001964 111 1 0.000003534 -0.000002832 0.000002625 112 6 0.000000912 -0.000004848 0.000002649 113 1 0.000001495 -0.000005807 0.000002457 114 1 0.000000186 -0.000003340 0.000003286 115 1 0.000000928 -0.000007024 0.000003886 116 6 -0.000001565 -0.000004724 0.000001293 117 1 -0.000001740 -0.000005644 0.000002200 118 1 -0.000000023 -0.000006218 0.000002888 119 1 -0.000001075 -0.000006908 0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008568 RMS 0.000003148 Leave Link 716 at Sun Oct 8 10:51:40 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035323 RMS 0.000004115 Search for a local minimum. Step number 93 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41145D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -6.53D-08 DEPred=-3.77D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.29D-03 DXMaxT set to 8.40D-02 ITU= 0 -1 1 1 -1 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 1 -1 -1 1 -1 1 1 1 1 0 1 1 -1 1 1 ITU= -1 0 0 -1 0 0 -1 1 0 0 0 1 0 -1 1 0 -1 -1 0 -1 ITU= 0 0 -1 1 0 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00191 0.00213 0.00220 0.00228 0.00230 Eigenvalues --- 0.00231 0.00235 0.00239 0.00241 0.00245 Eigenvalues --- 0.00258 0.00264 0.00272 0.00285 0.00303 Eigenvalues --- 0.00324 0.00432 0.00520 0.00739 0.00800 Eigenvalues --- 0.00900 0.00976 0.01134 0.01155 0.01258 Eigenvalues --- 0.01305 0.01346 0.01376 0.01411 0.01444 Eigenvalues --- 0.01495 0.01605 0.01903 0.01972 0.02066 Eigenvalues --- 0.02082 0.02098 0.02109 0.02122 0.02125 Eigenvalues --- 0.02134 0.02142 0.02160 0.02163 0.02166 Eigenvalues --- 0.02176 0.02182 0.02187 0.02199 0.02201 Eigenvalues --- 0.02223 0.02284 0.02493 0.02593 0.02655 Eigenvalues --- 0.02718 0.02811 0.03452 0.03613 0.03702 Eigenvalues --- 0.03776 0.03805 0.03893 0.03960 0.04039 Eigenvalues --- 0.04127 0.04161 0.04249 0.04725 0.04738 Eigenvalues --- 0.04883 0.04947 0.04963 0.04988 0.05012 Eigenvalues --- 0.05121 0.05216 0.05253 0.05261 0.05353 Eigenvalues --- 0.05363 0.05374 0.05386 0.05415 0.05422 Eigenvalues --- 0.05440 0.05447 0.05448 0.05454 0.05458 Eigenvalues --- 0.05460 0.05475 0.05480 0.05504 0.05515 Eigenvalues --- 0.05525 0.05536 0.05545 0.05547 0.05557 Eigenvalues --- 0.05560 0.05569 0.05579 0.05584 0.05594 Eigenvalues --- 0.05599 0.05610 0.05621 0.05630 0.05656 Eigenvalues --- 0.05690 0.05741 0.05767 0.05820 0.05915 Eigenvalues --- 0.05960 0.06111 0.06307 0.06962 0.07720 Eigenvalues --- 0.08387 0.08926 0.09644 0.09967 0.11758 Eigenvalues --- 0.13035 0.13362 0.14361 0.14670 0.14944 Eigenvalues --- 0.15047 0.15243 0.15503 0.15550 0.15640 Eigenvalues --- 0.15754 0.15832 0.15895 0.15920 0.15951 Eigenvalues --- 0.15958 0.15974 0.15984 0.15986 0.15993 Eigenvalues --- 0.15994 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16003 0.16003 0.16004 0.16004 0.16006 Eigenvalues --- 0.16008 0.16011 0.16013 0.16016 0.16016 Eigenvalues --- 0.16019 0.16023 0.16028 0.16032 0.16038 Eigenvalues --- 0.16049 0.16054 0.16058 0.16070 0.16079 Eigenvalues --- 0.16095 0.16114 0.16120 0.16130 0.16140 Eigenvalues --- 0.16163 0.16211 0.16221 0.16260 0.16313 Eigenvalues --- 0.16372 0.16396 0.16456 0.16561 0.16637 Eigenvalues --- 0.16948 0.17142 0.17285 0.17410 0.17925 Eigenvalues --- 0.18135 0.18268 0.18516 0.18603 0.18816 Eigenvalues --- 0.18974 0.19406 0.19579 0.20013 0.20495 Eigenvalues --- 0.21167 0.21914 0.22157 0.22173 0.22237 Eigenvalues --- 0.22441 0.23069 0.23557 0.23624 0.23739 Eigenvalues --- 0.24138 0.24731 0.24914 0.24968 0.25157 Eigenvalues --- 0.25457 0.25931 0.26472 0.27592 0.27864 Eigenvalues --- 0.27895 0.28096 0.28194 0.28288 0.28329 Eigenvalues --- 0.28363 0.28392 0.28433 0.28443 0.28514 Eigenvalues --- 0.28555 0.28634 0.28724 0.28911 0.28958 Eigenvalues --- 0.29035 0.29633 0.29795 0.30183 0.30304 Eigenvalues --- 0.30757 0.31238 0.31320 0.32011 0.32759 Eigenvalues --- 0.33633 0.33662 0.33733 0.33772 0.33775 Eigenvalues --- 0.33789 0.33793 0.33803 0.33804 0.33811 Eigenvalues --- 0.33811 0.33816 0.33827 0.33830 0.33842 Eigenvalues --- 0.33845 0.33851 0.33870 0.33877 0.33884 Eigenvalues --- 0.33890 0.33891 0.33906 0.33908 0.33917 Eigenvalues --- 0.33920 0.33927 0.33931 0.33940 0.33954 Eigenvalues --- 0.33960 0.33975 0.33995 0.34027 0.34037 Eigenvalues --- 0.34041 0.34052 0.34092 0.34126 0.34135 Eigenvalues --- 0.34154 0.34214 0.34270 0.34283 0.34337 Eigenvalues --- 0.34426 0.34463 0.34471 0.34515 0.34583 Eigenvalues --- 0.34746 0.34769 0.34863 0.34913 0.34916 Eigenvalues --- 0.34919 0.34921 0.34968 0.34992 0.35013 Eigenvalues --- 0.35027 0.35062 0.35101 0.35164 0.35366 Eigenvalues --- 0.35425 0.35517 0.35834 0.36838 0.37407 Eigenvalues --- 0.38161 0.38249 0.39599 0.40007 0.40625 Eigenvalues --- 0.42543 0.42944 0.43288 0.43725 0.44957 Eigenvalues --- 0.45106 0.45228 0.45355 0.45471 0.45538 Eigenvalues --- 0.45608 0.45722 0.46346 0.46625 0.46725 Eigenvalues --- 0.47024 0.47261 0.49292 0.56114 0.61556 Eigenvalues --- 0.68699 0.74329 0.91040 0.95932 1.10058 Eigenvalues --- 1.75609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.44791376D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.63D-06 SmlDif= 1.00D-05 RMS Error= 0.7107874102D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92549 0.30847 -0.22104 -0.06176 0.04884 Iteration 1 RMS(Cart)= 0.00029855 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.37D-03 DCOld= 1.00D+10 DXMaxT= 8.40D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73345 0.00000 -0.00001 0.00000 -0.00001 4.73343 R2 3.79581 0.00000 -0.00001 -0.00002 -0.00004 3.79578 R3 3.80653 0.00000 0.00000 -0.00002 -0.00002 3.80651 R4 4.68798 0.00000 -0.00001 0.00006 0.00005 4.68803 R5 3.80516 -0.00001 0.00000 0.00001 0.00001 3.80517 R6 3.81039 0.00000 0.00000 0.00002 0.00003 3.81041 R7 2.68021 0.00001 0.00000 0.00000 0.00000 2.68021 R8 2.68542 0.00000 0.00000 0.00000 0.00000 2.68542 R9 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R10 2.88334 0.00000 0.00000 0.00000 0.00000 2.88335 R11 2.05703 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0.00000 -0.00001 0.00004 0.00003 0.17178 D171 0.11286 0.00000 0.00002 0.00002 0.00004 0.11290 D172 -2.96980 0.00000 -0.00001 0.00004 0.00002 -2.96977 D173 -3.10728 0.00000 0.00000 0.00000 0.00000 -3.10728 D174 0.04656 0.00000 -0.00001 0.00002 0.00001 0.04657 D175 0.04602 0.00000 0.00000 -0.00001 -0.00001 0.04601 D176 -3.08332 0.00000 -0.00001 0.00001 0.00000 -3.08333 D177 -0.16255 0.00000 0.00001 0.00010 0.00010 -0.16245 D178 -2.21321 0.00000 0.00002 0.00008 0.00010 -2.21311 D179 1.90747 0.00000 0.00001 0.00009 0.00010 1.90757 D180 2.96664 0.00000 0.00001 0.00010 0.00011 2.96675 D181 0.91598 0.00000 0.00002 0.00009 0.00011 0.91609 D182 -1.24652 0.00000 0.00002 0.00009 0.00011 -1.24641 D183 -3.13174 0.00000 0.00001 -0.00001 0.00001 -3.13173 D184 0.04096 0.00000 0.00001 0.00000 0.00001 0.04096 D185 0.02220 0.00000 0.00000 0.00001 0.00001 0.02221 D186 -3.08829 0.00000 0.00000 0.00001 0.00001 -3.08828 D187 3.08279 0.00000 0.00000 -0.00001 0.00000 3.08279 D188 -0.05208 0.00000 0.00000 0.00000 0.00000 -0.05208 D189 -0.02769 0.00000 0.00000 -0.00001 0.00000 -0.02770 D190 3.12062 0.00000 0.00000 0.00000 0.00000 3.12062 D191 -0.02467 0.00000 -0.00002 -0.00001 -0.00002 -0.02469 D192 3.06235 0.00000 0.00001 -0.00002 -0.00001 3.06234 D193 3.12359 0.00000 -0.00002 0.00000 -0.00002 3.12357 D194 -0.07258 0.00000 0.00001 -0.00002 -0.00001 -0.07259 D195 -0.02274 0.00000 0.00002 0.00002 0.00004 -0.02270 D196 -2.10093 0.00000 0.00003 0.00001 0.00004 -2.10089 D197 2.00892 0.00000 0.00001 0.00002 0.00003 2.00896 D198 -3.10654 0.00000 -0.00001 0.00004 0.00003 -3.10650 D199 1.09847 0.00000 0.00000 0.00003 0.00003 1.09849 D200 -1.07487 0.00000 -0.00002 0.00004 0.00002 -1.07485 D201 -1.20507 0.00000 -0.00006 0.00001 -0.00004 -1.20512 D202 2.99221 0.00000 -0.00006 0.00001 -0.00005 2.99216 D203 0.89582 0.00000 -0.00006 0.00001 -0.00005 0.89577 D204 3.00423 0.00000 -0.00005 0.00002 -0.00003 3.00420 D205 0.91833 0.00000 -0.00005 0.00001 -0.00004 0.91829 D206 -1.17806 0.00000 -0.00005 0.00001 -0.00004 -1.17809 D207 0.97721 0.00000 -0.00006 0.00002 -0.00004 0.97717 D208 -1.10869 0.00000 -0.00006 0.00001 -0.00005 -1.10874 D209 3.07811 0.00000 -0.00006 0.00001 -0.00005 3.07806 D210 -1.01895 0.00000 0.00007 0.00011 0.00018 -1.01877 D211 -3.10910 0.00000 0.00008 0.00011 0.00018 -3.10891 D212 1.07894 0.00000 0.00007 0.00011 0.00018 1.07912 D213 1.06461 0.00000 0.00007 0.00010 0.00017 1.06478 D214 -1.02553 0.00000 0.00007 0.00010 0.00017 -1.02536 D215 -3.12067 0.00000 0.00006 0.00010 0.00016 -3.12051 D216 3.08147 0.00000 0.00007 0.00012 0.00018 3.08165 D217 0.99132 0.00000 0.00007 0.00012 0.00019 0.99151 D218 -1.10382 0.00000 0.00006 0.00012 0.00018 -1.10364 D219 3.13848 0.00000 -0.00001 0.00005 0.00004 3.13852 D220 1.04287 0.00000 -0.00001 0.00006 0.00005 1.04293 D221 -1.06445 0.00000 -0.00001 0.00006 0.00005 -1.06440 D222 1.04368 0.00000 0.00000 0.00004 0.00003 1.04371 D223 -1.05193 0.00000 0.00000 0.00005 0.00004 -1.05189 D224 3.12393 0.00000 0.00000 0.00004 0.00004 3.12397 D225 -0.97656 0.00000 0.00000 0.00003 0.00003 -0.97653 D226 -3.07216 0.00000 0.00000 0.00004 0.00004 -3.07212 D227 1.10370 0.00000 0.00000 0.00004 0.00004 1.10374 D228 -0.97575 0.00000 0.00003 -0.00005 -0.00001 -0.97577 D229 -3.07582 0.00000 0.00003 -0.00005 -0.00001 -3.07583 D230 1.12158 0.00000 0.00003 -0.00005 -0.00002 1.12156 D231 1.08540 0.00000 0.00003 -0.00004 -0.00001 1.08538 D232 -1.01467 0.00000 0.00003 -0.00004 -0.00002 -1.01468 D233 -3.10046 0.00000 0.00003 -0.00005 -0.00002 -3.10048 D234 3.11742 0.00000 0.00003 -0.00004 -0.00002 3.11740 D235 1.01735 0.00000 0.00003 -0.00004 -0.00002 1.01734 D236 -1.06844 0.00000 0.00003 -0.00005 -0.00002 -1.06846 D237 -3.09562 0.00000 -0.00006 -0.00002 -0.00007 -3.09569 D238 0.08233 0.00000 0.00000 -0.00004 -0.00004 0.08229 D239 0.04411 0.00000 -0.00002 0.00003 0.00001 0.04412 D240 -3.06112 0.00000 0.00004 0.00000 0.00005 -3.06107 D241 3.10367 0.00000 0.00005 0.00001 0.00006 3.10373 D242 -0.09041 0.00000 0.00002 0.00004 0.00006 -0.09035 D243 -0.03615 0.00000 0.00001 -0.00003 -0.00002 -0.03618 D244 3.05296 0.00000 -0.00002 0.00000 -0.00002 3.05293 D245 3.12825 0.00000 0.00002 -0.00001 0.00001 3.12826 D246 -0.01908 0.00000 0.00001 0.00000 0.00001 -0.01907 D247 -0.04681 0.00000 -0.00003 0.00001 -0.00002 -0.04683 D248 3.08905 0.00000 -0.00004 0.00002 -0.00003 3.08902 D249 -0.03316 0.00000 -0.00004 0.00005 0.00001 -0.03315 D250 -2.08892 0.00000 -0.00005 0.00006 0.00000 -2.08891 D251 2.01615 0.00000 -0.00004 0.00006 0.00002 2.01617 D252 -3.13900 0.00000 0.00001 0.00003 0.00005 -3.13895 D253 1.08843 0.00000 0.00000 0.00004 0.00004 1.08847 D254 -1.08970 0.00000 0.00002 0.00004 0.00006 -1.08964 D255 3.13611 0.00000 0.00000 0.00000 0.00001 3.13612 D256 -0.01403 0.00000 0.00000 -0.00002 -0.00002 -0.01404 D257 -0.01127 0.00000 0.00000 0.00001 0.00001 -0.01126 D258 3.12177 0.00000 -0.00001 -0.00001 -0.00002 3.12176 D259 -3.12496 0.00000 0.00001 -0.00001 0.00000 -3.12496 D260 0.02246 0.00000 -0.00001 0.00001 0.00000 0.02247 D261 0.00809 0.00000 0.00001 -0.00003 -0.00002 0.00807 D262 -3.12767 0.00000 -0.00001 -0.00001 -0.00002 -3.12768 D263 0.00253 0.00000 0.00000 0.00001 0.00001 0.00254 D264 -3.08763 0.00000 0.00003 -0.00002 0.00001 -3.08762 D265 -3.13320 0.00000 -0.00002 0.00004 0.00002 -3.13319 D266 0.05982 0.00000 0.00001 0.00001 0.00002 0.05984 D267 0.62528 0.00000 -0.00002 0.00005 0.00003 0.62531 D268 -1.40452 0.00000 -0.00002 0.00004 0.00002 -1.40450 D269 2.69765 0.00000 -0.00002 0.00005 0.00003 2.69768 D270 -2.56907 0.00000 -0.00005 0.00008 0.00003 -2.56904 D271 1.68431 0.00000 -0.00005 0.00007 0.00002 1.68433 D272 -0.49670 0.00000 -0.00005 0.00008 0.00003 -0.49667 D273 -1.07475 0.00000 -0.00001 0.00002 0.00001 -1.07474 D274 3.12373 0.00000 -0.00001 0.00003 0.00002 3.12374 D275 1.03596 0.00000 -0.00001 0.00003 0.00001 1.03597 D276 3.12909 0.00000 -0.00003 0.00004 0.00001 3.12910 D277 1.04439 0.00000 -0.00003 0.00004 0.00002 1.04440 D278 -1.04338 0.00000 -0.00003 0.00004 0.00001 -1.04337 D279 1.10146 0.00000 -0.00003 0.00004 0.00001 1.10147 D280 -0.98324 0.00000 -0.00003 0.00005 0.00002 -0.98323 D281 -3.07101 0.00000 -0.00003 0.00004 0.00001 -3.07100 D282 -0.98104 0.00000 -0.00004 0.00005 0.00001 -0.98104 D283 -3.07564 0.00000 -0.00004 0.00004 0.00000 -3.07564 D284 1.11681 0.00000 -0.00004 0.00005 0.00001 1.11681 D285 1.08763 0.00000 -0.00003 0.00004 0.00001 1.08764 D286 -1.00696 0.00000 -0.00003 0.00004 0.00000 -1.00696 D287 -3.09771 0.00000 -0.00004 0.00005 0.00001 -3.09769 D288 3.11014 0.00000 -0.00003 0.00004 0.00001 3.11015 D289 1.01555 0.00000 -0.00003 0.00003 0.00000 1.01555 D290 -1.07520 0.00000 -0.00003 0.00005 0.00001 -1.07518 D291 -1.11191 0.00000 0.00000 -0.00006 -0.00006 -1.11196 D292 3.07735 0.00000 0.00001 -0.00006 -0.00005 3.07729 D293 0.97287 0.00000 0.00000 -0.00007 -0.00006 0.97280 D294 3.13572 0.00000 0.00001 -0.00006 -0.00006 3.13567 D295 1.04179 0.00000 0.00001 -0.00007 -0.00006 1.04174 D296 -1.06269 0.00000 0.00001 -0.00007 -0.00007 -1.06275 D297 1.11163 0.00000 0.00000 -0.00007 -0.00006 1.11157 D298 -0.98230 0.00000 0.00001 -0.00007 -0.00006 -0.98236 D299 -3.08678 0.00000 0.00000 -0.00008 -0.00007 -3.08685 D300 -0.90739 0.00000 0.00004 -0.00012 -0.00007 -0.90746 D301 -3.00338 0.00000 0.00004 -0.00012 -0.00008 -3.00345 D302 1.20635 0.00000 0.00004 -0.00012 -0.00008 1.20627 D303 1.17488 0.00000 0.00004 -0.00011 -0.00007 1.17481 D304 -0.92110 0.00000 0.00004 -0.00011 -0.00008 -0.92118 D305 -2.99456 0.00000 0.00004 -0.00012 -0.00008 -2.99464 D306 -3.07884 0.00000 0.00004 -0.00010 -0.00006 -3.07890 D307 1.10836 0.00000 0.00004 -0.00011 -0.00006 1.10830 D308 -0.96510 0.00000 0.00004 -0.00011 -0.00007 -0.96517 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.582394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5048 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0087 -DE/DX = 0.0 ! ! R3 R(1,33) 2.0143 -DE/DX = 0.0 ! ! R4 R(2,3) 2.4808 -DE/DX = 0.0 ! ! R5 R(2,62) 2.0136 -DE/DX = 0.0 ! ! R6 R(2,83) 2.0164 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4183 -DE/DX = 0.0 ! ! R8 R(4,12) 1.4211 -DE/DX = 0.0 ! ! R9 R(5,6) 1.403 -DE/DX = 0.0 ! ! R10 R(5,13) 1.5258 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3921 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0889 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3917 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R16 R(10,12) 1.4022 -DE/DX = 0.0 ! ! R17 R(12,23) 1.5284 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0957 -DE/DX = 0.0 ! ! R19 R(13,15) 1.5419 -DE/DX = 0.0 ! ! R20 R(13,19) 1.5409 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0981 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0981 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0975 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0976 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0985 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0923 -DE/DX = 0.0 ! ! R28 R(23,25) 1.5398 -DE/DX = 0.0 ! ! R29 R(23,29) 1.5438 -DE/DX = 0.0 ! ! R30 R(25,26) 1.0988 -DE/DX = 0.0 ! ! R31 R(25,27) 1.0984 -DE/DX = 0.0 ! ! R32 R(25,28) 1.0947 -DE/DX = 0.0 ! ! R33 R(29,30) 1.0977 -DE/DX = 0.0 ! ! R34 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R35 R(29,32) 1.0982 -DE/DX = 0.0 ! ! R36 R(33,34) 1.4177 -DE/DX = 0.0 ! ! R37 R(33,41) 1.4206 -DE/DX = 0.0 ! ! R38 R(34,35) 1.404 -DE/DX = 0.0 ! ! R39 R(34,42) 1.5274 -DE/DX = 0.0 ! ! R40 R(35,36) 1.0886 -DE/DX = 0.0 ! ! R41 R(35,37) 1.3913 -DE/DX = 0.0 ! ! R42 R(37,38) 1.089 -DE/DX = 0.0 ! ! R43 R(37,39) 1.3938 -DE/DX = 0.0 ! ! R44 R(39,40) 1.0872 -DE/DX = 0.0 ! ! R45 R(39,41) 1.4015 -DE/DX = 0.0 ! ! R46 R(41,52) 1.53 -DE/DX = 0.0 ! ! R47 R(42,43) 1.0911 -DE/DX = 0.0 ! ! R48 R(42,44) 1.5418 -DE/DX = 0.0 ! ! R49 R(42,48) 1.5415 -DE/DX = 0.0 ! ! R50 R(44,45) 1.0988 -DE/DX = 0.0 ! ! R51 R(44,46) 1.0984 -DE/DX = 0.0 ! ! R52 R(44,47) 1.0945 -DE/DX = 0.0 ! ! R53 R(48,49) 1.0966 -DE/DX = 0.0 ! ! R54 R(48,50) 1.0988 -DE/DX = 0.0 ! ! R55 R(48,51) 1.0984 -DE/DX = 0.0 ! ! R56 R(52,53) 1.0987 -DE/DX = 0.0 ! ! R57 R(52,54) 1.5419 -DE/DX = 0.0 ! ! R58 R(52,58) 1.5391 -DE/DX = 0.0 ! ! R59 R(54,55) 1.0966 -DE/DX = 0.0 ! ! R60 R(54,56) 1.0988 -DE/DX = 0.0 ! ! R61 R(54,57) 1.0971 -DE/DX = 0.0 ! ! R62 R(58,59) 1.0978 -DE/DX = 0.0 ! ! R63 R(58,60) 1.0978 -DE/DX = 0.0 ! ! R64 R(58,61) 1.0983 -DE/DX = 0.0 ! ! R65 R(62,63) 1.418 -DE/DX = 0.0 ! ! R66 R(62,70) 1.4206 -DE/DX = 0.0 ! ! R67 R(63,64) 1.4031 -DE/DX = 0.0 ! ! R68 R(63,71) 1.5262 -DE/DX = 0.0 ! ! R69 R(64,65) 1.0884 -DE/DX = 0.0 ! ! R70 R(64,66) 1.392 -DE/DX = 0.0 ! ! R71 R(66,67) 1.089 -DE/DX = 0.0 ! ! R72 R(66,68) 1.3919 -DE/DX = 0.0 ! ! R73 R(68,69) 1.0886 -DE/DX = 0.0 ! ! R74 R(68,70) 1.4024 -DE/DX = 0.0 ! ! R75 R(70,81) 1.53 -DE/DX = 0.0 ! ! R76 R(71,72) 1.0951 -DE/DX = 0.0 ! ! R77 R(71,73) 1.5423 -DE/DX = 0.0 ! ! R78 R(71,77) 1.54 -DE/DX = 0.0 ! ! R79 R(73,74) 1.0983 -DE/DX = 0.0 ! ! R80 R(73,75) 1.0974 -DE/DX = 0.0 ! ! R81 R(73,76) 1.0968 -DE/DX = 0.0 ! ! R82 R(77,78) 1.0965 -DE/DX = 0.0 ! ! R83 R(77,79) 1.0973 -DE/DX = 0.0 ! ! R84 R(77,80) 1.099 -DE/DX = 0.0 ! ! R85 R(81,82) 1.0944 -DE/DX = 0.0 ! ! R86 R(81,112) 1.5396 -DE/DX = 0.0 ! ! R87 R(81,116) 1.5439 -DE/DX = 0.0 ! ! R88 R(83,84) 1.4158 -DE/DX = 0.0 ! ! R89 R(83,91) 1.4202 -DE/DX = 0.0 ! ! R90 R(84,85) 1.4047 -DE/DX = 0.0 ! ! R91 R(84,92) 1.5256 -DE/DX = 0.0 ! ! R92 R(85,86) 1.0887 -DE/DX = 0.0 ! ! R93 R(85,87) 1.3902 -DE/DX = 0.0 ! ! R94 R(87,88) 1.089 -DE/DX = 0.0 ! ! R95 R(87,89) 1.3944 -DE/DX = 0.0 ! ! R96 R(89,90) 1.087 -DE/DX = 0.0 ! ! R97 R(89,91) 1.4007 -DE/DX = 0.0 ! ! R98 R(91,102) 1.5277 -DE/DX = 0.0 ! ! R99 R(92,93) 1.0901 -DE/DX = 0.0 ! ! R100 R(92,94) 1.5399 -DE/DX = 0.0 ! ! R101 R(92,98) 1.5424 -DE/DX = 0.0 ! ! R102 R(94,95) 1.0988 -DE/DX = 0.0 ! ! R103 R(94,96) 1.0983 -DE/DX = 0.0 ! ! R104 R(94,97) 1.0948 -DE/DX = 0.0 ! ! R105 R(98,99) 1.0986 -DE/DX = 0.0 ! ! R106 R(98,100) 1.0988 -DE/DX = 0.0 ! ! R107 R(98,101) 1.0983 -DE/DX = 0.0 ! ! R108 R(102,103) 1.0999 -DE/DX = 0.0 ! ! R109 R(102,104) 1.545 -DE/DX = 0.0 ! ! R110 R(102,108) 1.5379 -DE/DX = 0.0 ! ! R111 R(104,105) 1.0988 -DE/DX = 0.0 ! ! R112 R(104,106) 1.0989 -DE/DX = 0.0 ! ! R113 R(104,107) 1.0981 -DE/DX = 0.0 ! ! R114 R(108,109) 1.0979 -DE/DX = 0.0 ! ! R115 R(108,110) 1.0977 -DE/DX = 0.0 ! ! R116 R(108,111) 1.0985 -DE/DX = 0.0 ! ! R117 R(112,113) 1.0985 -DE/DX = 0.0 ! ! R118 R(112,114) 1.0945 -DE/DX = 0.0 ! ! R119 R(112,115) 1.0988 -DE/DX = 0.0 ! ! R120 R(116,117) 1.0977 -DE/DX = 0.0 ! ! R121 R(116,118) 1.0989 -DE/DX = 0.0 ! ! R122 R(116,119) 1.098 -DE/DX = 0.0 ! ! A1 A(3,1,4) 112.4152 -DE/DX = 0.0 ! ! A2 A(3,1,33) 92.8505 -DE/DX = 0.0 ! ! A3 A(4,1,33) 99.8725 -DE/DX = 0.0 ! ! A4 A(3,2,62) 113.907 -DE/DX = 0.0 ! ! A5 A(3,2,83) 93.2705 -DE/DX = 0.0 ! ! A6 A(62,2,83) 98.4627 -DE/DX = 0.0 ! ! A7 A(1,3,2) 103.4092 -DE/DX = 0.0 ! ! A8 A(1,4,5) 122.7943 -DE/DX = 0.0 ! ! A9 A(1,4,12) 117.5181 -DE/DX = 0.0 ! ! A10 A(5,4,12) 119.6771 -DE/DX = 0.0 ! ! A11 A(4,5,6) 118.8311 -DE/DX = 0.0 ! ! A12 A(4,5,13) 124.0969 -DE/DX = 0.0 ! ! A13 A(6,5,13) 117.072 -DE/DX = 0.0 ! ! A14 A(5,6,7) 118.8518 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.5211 -DE/DX = 0.0 ! ! A16 A(7,6,8) 119.6235 -DE/DX = 0.0 ! ! A17 A(6,8,9) 120.3751 -DE/DX = 0.0 ! ! A18 A(6,8,10) 119.1798 -DE/DX = 0.0 ! ! A19 A(9,8,10) 120.4192 -DE/DX = 0.0 ! ! A20 A(8,10,11) 119.7799 -DE/DX = 0.0 ! ! A21 A(8,10,12) 121.4549 -DE/DX = 0.0 ! ! A22 A(11,10,12) 118.7641 -DE/DX = 0.0 ! ! A23 A(4,12,10) 118.9032 -DE/DX = 0.0 ! ! A24 A(4,12,23) 124.2691 -DE/DX = 0.0 ! ! A25 A(10,12,23) 116.7592 -DE/DX = 0.0 ! ! A26 A(5,13,14) 108.9853 -DE/DX = 0.0 ! ! A27 A(5,13,15) 112.0513 -DE/DX = 0.0 ! ! A28 A(5,13,19) 111.2904 -DE/DX = 0.0 ! ! A29 A(14,13,15) 105.9223 -DE/DX = 0.0 ! ! A30 A(14,13,19) 107.561 -DE/DX = 0.0 ! ! A31 A(15,13,19) 110.7708 -DE/DX = 0.0 ! ! A32 A(13,15,16) 111.5333 -DE/DX = 0.0 ! ! A33 A(13,15,17) 109.5805 -DE/DX = 0.0 ! ! A34 A(13,15,18) 110.8548 -DE/DX = 0.0 ! ! A35 A(16,15,17) 107.9965 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.1892 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.593 -DE/DX = 0.0 ! ! A38 A(13,19,20) 111.156 -DE/DX = 0.0 ! ! A39 A(13,19,21) 110.4758 -DE/DX = 0.0 ! ! A40 A(13,19,22) 110.281 -DE/DX = 0.0 ! ! A41 A(20,19,21) 108.1315 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.0762 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.6339 -DE/DX = 0.0 ! ! A44 A(12,23,24) 108.9595 -DE/DX = 0.0 ! ! A45 A(12,23,25) 112.5916 -DE/DX = 0.0 ! ! A46 A(12,23,29) 110.5992 -DE/DX = 0.0 ! ! A47 A(24,23,25) 107.2555 -DE/DX = 0.0 ! ! A48 A(24,23,29) 106.2337 -DE/DX = 0.0 ! ! A49 A(25,23,29) 110.9239 -DE/DX = 0.0 ! ! A50 A(23,25,26) 110.6286 -DE/DX = 0.0 ! ! A51 A(23,25,27) 109.999 -DE/DX = 0.0 ! ! A52 A(23,25,28) 111.0134 -DE/DX = 0.0 ! ! A53 A(26,25,27) 108.0209 -DE/DX = 0.0 ! ! A54 A(26,25,28) 108.6857 -DE/DX = 0.0 ! ! A55 A(27,25,28) 108.4096 -DE/DX = 0.0 ! ! A56 A(23,29,30) 110.9328 -DE/DX = 0.0 ! ! A57 A(23,29,31) 109.8927 -DE/DX = 0.0 ! ! A58 A(23,29,32) 111.0846 -DE/DX = 0.0 ! ! A59 A(30,29,31) 108.6789 -DE/DX = 0.0 ! ! A60 A(30,29,32) 108.1 -DE/DX = 0.0 ! ! A61 A(31,29,32) 108.0638 -DE/DX = 0.0 ! ! A62 A(1,33,34) 122.5882 -DE/DX = 0.0 ! ! A63 A(1,33,41) 117.0411 -DE/DX = 0.0 ! ! A64 A(34,33,41) 120.2907 -DE/DX = 0.0 ! ! A65 A(33,34,35) 118.5301 -DE/DX = 0.0 ! ! A66 A(33,34,42) 124.6957 -DE/DX = 0.0 ! ! A67 A(35,34,42) 116.7709 -DE/DX = 0.0 ! ! A68 A(34,35,36) 118.8111 -DE/DX = 0.0 ! ! A69 A(34,35,37) 121.5546 -DE/DX = 0.0 ! ! A70 A(36,35,37) 119.6343 -DE/DX = 0.0 ! ! A71 A(35,37,38) 120.2798 -DE/DX = 0.0 ! ! A72 A(35,37,39) 119.5488 -DE/DX = 0.0 ! ! A73 A(38,37,39) 120.1702 -DE/DX = 0.0 ! ! A74 A(37,39,40) 119.2523 -DE/DX = 0.0 ! ! A75 A(37,39,41) 121.1429 -DE/DX = 0.0 ! ! A76 A(40,39,41) 119.6026 -DE/DX = 0.0 ! ! A77 A(33,41,39) 118.9203 -DE/DX = 0.0 ! ! A78 A(33,41,52) 121.98 -DE/DX = 0.0 ! ! A79 A(39,41,52) 119.0883 -DE/DX = 0.0 ! ! A80 A(34,42,43) 108.8891 -DE/DX = 0.0 ! ! A81 A(34,42,44) 111.2455 -DE/DX = 0.0 ! ! A82 A(34,42,48) 112.0731 -DE/DX = 0.0 ! ! A83 A(43,42,44) 106.6975 -DE/DX = 0.0 ! ! A84 A(43,42,48) 107.1059 -DE/DX = 0.0 ! ! A85 A(44,42,48) 110.5815 -DE/DX = 0.0 ! ! A86 A(42,44,45) 110.6506 -DE/DX = 0.0 ! ! A87 A(42,44,46) 109.8751 -DE/DX = 0.0 ! ! A88 A(42,44,47) 110.884 -DE/DX = 0.0 ! ! A89 A(45,44,46) 108.2236 -DE/DX = 0.0 ! ! A90 A(45,44,47) 108.7395 -DE/DX = 0.0 ! ! A91 A(46,44,47) 108.394 -DE/DX = 0.0 ! ! A92 A(42,48,49) 111.0136 -DE/DX = 0.0 ! ! A93 A(42,48,50) 109.7242 -DE/DX = 0.0 ! ! A94 A(42,48,51) 111.2871 -DE/DX = 0.0 ! ! A95 A(49,48,50) 108.5892 -DE/DX = 0.0 ! ! A96 A(49,48,51) 108.2111 -DE/DX = 0.0 ! ! A97 A(50,48,51) 107.9191 -DE/DX = 0.0 ! ! A98 A(41,52,53) 107.6995 -DE/DX = 0.0 ! ! A99 A(41,52,54) 110.6599 -DE/DX = 0.0 ! ! A100 A(41,52,58) 114.194 -DE/DX = 0.0 ! ! A101 A(53,52,54) 106.863 -DE/DX = 0.0 ! ! A102 A(53,52,58) 106.4783 -DE/DX = 0.0 ! ! A103 A(54,52,58) 110.5557 -DE/DX = 0.0 ! ! A104 A(52,54,55) 110.1467 -DE/DX = 0.0 ! ! A105 A(52,54,56) 110.4768 -DE/DX = 0.0 ! ! A106 A(52,54,57) 111.1313 -DE/DX = 0.0 ! ! A107 A(55,54,56) 108.6502 -DE/DX = 0.0 ! ! A108 A(55,54,57) 108.1562 -DE/DX = 0.0 ! ! A109 A(56,54,57) 108.1994 -DE/DX = 0.0 ! ! A110 A(52,58,59) 111.2594 -DE/DX = 0.0 ! ! A111 A(52,58,60) 109.4381 -DE/DX = 0.0 ! ! A112 A(52,58,61) 111.6889 -DE/DX = 0.0 ! ! A113 A(59,58,60) 108.6391 -DE/DX = 0.0 ! ! A114 A(59,58,61) 108.2752 -DE/DX = 0.0 ! ! A115 A(60,58,61) 107.4173 -DE/DX = 0.0 ! ! A116 A(2,62,63) 123.6269 -DE/DX = 0.0 ! ! A117 A(2,62,70) 116.5686 -DE/DX = 0.0 ! ! A118 A(63,62,70) 119.8044 -DE/DX = 0.0 ! ! A119 A(62,63,64) 118.7323 -DE/DX = 0.0 ! ! A120 A(62,63,71) 124.1421 -DE/DX = 0.0 ! ! A121 A(64,63,71) 117.1219 -DE/DX = 0.0 ! ! A122 A(63,64,65) 118.8282 -DE/DX = 0.0 ! ! A123 A(63,64,66) 121.5505 -DE/DX = 0.0 ! ! A124 A(65,64,66) 119.6176 -DE/DX = 0.0 ! ! A125 A(64,66,67) 120.355 -DE/DX = 0.0 ! ! A126 A(64,66,68) 119.2363 -DE/DX = 0.0 ! ! A127 A(67,66,68) 120.3846 -DE/DX = 0.0 ! ! A128 A(66,68,69) 119.7552 -DE/DX = 0.0 ! ! A129 A(66,68,70) 121.3753 -DE/DX = 0.0 ! ! A130 A(69,68,70) 118.8684 -DE/DX = 0.0 ! ! A131 A(62,70,68) 118.8922 -DE/DX = 0.0 ! ! A132 A(62,70,81) 124.2327 -DE/DX = 0.0 ! ! A133 A(68,70,81) 116.7944 -DE/DX = 0.0 ! ! A134 A(63,71,72) 108.7851 -DE/DX = 0.0 ! ! A135 A(63,71,73) 111.9712 -DE/DX = 0.0 ! ! A136 A(63,71,77) 111.9237 -DE/DX = 0.0 ! ! A137 A(72,71,73) 106.5494 -DE/DX = 0.0 ! ! A138 A(72,71,77) 107.4715 -DE/DX = 0.0 ! ! A139 A(73,71,77) 109.8871 -DE/DX = 0.0 ! ! A140 A(71,73,74) 111.2028 -DE/DX = 0.0 ! ! A141 A(71,73,75) 109.354 -DE/DX = 0.0 ! ! A142 A(71,73,76) 111.0422 -DE/DX = 0.0 ! ! A143 A(74,73,75) 108.2684 -DE/DX = 0.0 ! ! A144 A(74,73,76) 108.0652 -DE/DX = 0.0 ! ! A145 A(75,73,76) 108.8328 -DE/DX = 0.0 ! ! A146 A(71,77,78) 111.2862 -DE/DX = 0.0 ! ! A147 A(71,77,79) 110.0008 -DE/DX = 0.0 ! ! A148 A(71,77,80) 110.2676 -DE/DX = 0.0 ! ! A149 A(78,77,79) 108.0831 -DE/DX = 0.0 ! ! A150 A(78,77,80) 108.2967 -DE/DX = 0.0 ! ! A151 A(79,77,80) 108.8348 -DE/DX = 0.0 ! ! A152 A(70,81,82) 109.0304 -DE/DX = 0.0 ! ! A153 A(70,81,112) 112.5858 -DE/DX = 0.0 ! ! A154 A(70,81,116) 110.3687 -DE/DX = 0.0 ! ! A155 A(82,81,112) 107.3903 -DE/DX = 0.0 ! ! A156 A(82,81,116) 106.2984 -DE/DX = 0.0 ! ! A157 A(112,81,116) 110.9084 -DE/DX = 0.0 ! ! A158 A(2,83,84) 122.2939 -DE/DX = 0.0 ! ! A159 A(2,83,91) 117.4619 -DE/DX = 0.0 ! ! A160 A(84,83,91) 120.2441 -DE/DX = 0.0 ! ! A161 A(83,84,85) 118.5695 -DE/DX = 0.0 ! ! A162 A(83,84,92) 124.6858 -DE/DX = 0.0 ! ! A163 A(85,84,92) 116.7141 -DE/DX = 0.0 ! ! A164 A(84,85,86) 118.7476 -DE/DX = 0.0 ! ! A165 A(84,85,87) 121.5341 -DE/DX = 0.0 ! ! A166 A(86,85,87) 119.7175 -DE/DX = 0.0 ! ! A167 A(85,87,88) 120.3135 -DE/DX = 0.0 ! ! A168 A(85,87,89) 119.5147 -DE/DX = 0.0 ! ! A169 A(88,87,89) 120.17 -DE/DX = 0.0 ! ! A170 A(87,89,90) 119.2338 -DE/DX = 0.0 ! ! A171 A(87,89,91) 121.1221 -DE/DX = 0.0 ! ! A172 A(90,89,91) 119.6433 -DE/DX = 0.0 ! ! A173 A(83,91,89) 118.9645 -DE/DX = 0.0 ! ! A174 A(83,91,102) 121.4682 -DE/DX = 0.0 ! ! A175 A(89,91,102) 119.4997 -DE/DX = 0.0 ! ! A176 A(84,92,93) 108.8452 -DE/DX = 0.0 ! ! A177 A(84,92,94) 112.394 -DE/DX = 0.0 ! ! A178 A(84,92,98) 110.7852 -DE/DX = 0.0 ! ! A179 A(93,92,94) 106.5501 -DE/DX = 0.0 ! ! A180 A(93,92,98) 107.0248 -DE/DX = 0.0 ! ! A181 A(94,92,98) 110.9837 -DE/DX = 0.0 ! ! A182 A(92,94,95) 110.981 -DE/DX = 0.0 ! ! A183 A(92,94,96) 109.7771 -DE/DX = 0.0 ! ! A184 A(92,94,97) 110.7944 -DE/DX = 0.0 ! ! A185 A(95,94,96) 108.1054 -DE/DX = 0.0 ! ! A186 A(95,94,97) 108.7597 -DE/DX = 0.0 ! ! A187 A(96,94,97) 108.3412 -DE/DX = 0.0 ! ! A188 A(92,98,99) 110.889 -DE/DX = 0.0 ! ! A189 A(92,98,100) 109.982 -DE/DX = 0.0 ! ! A190 A(92,98,101) 111.0865 -DE/DX = 0.0 ! ! A191 A(99,98,100) 108.5009 -DE/DX = 0.0 ! ! A192 A(99,98,101) 108.07 -DE/DX = 0.0 ! ! A193 A(100,98,101) 108.2228 -DE/DX = 0.0 ! ! A194 A(91,102,103) 107.7472 -DE/DX = 0.0 ! ! A195 A(91,102,104) 109.4823 -DE/DX = 0.0 ! ! A196 A(91,102,108) 114.7915 -DE/DX = 0.0 ! ! A197 A(103,102,104) 107.2266 -DE/DX = 0.0 ! ! A198 A(103,102,108) 106.7328 -DE/DX = 0.0 ! ! A199 A(104,102,108) 110.5238 -DE/DX = 0.0 ! ! A200 A(102,104,105) 109.909 -DE/DX = 0.0 ! ! A201 A(102,104,106) 110.7243 -DE/DX = 0.0 ! ! A202 A(102,104,107) 111.0594 -DE/DX = 0.0 ! ! A203 A(105,104,106) 108.5929 -DE/DX = 0.0 ! ! A204 A(105,104,107) 108.0004 -DE/DX = 0.0 ! ! A205 A(106,104,107) 108.4728 -DE/DX = 0.0 ! ! A206 A(102,108,109) 111.31 -DE/DX = 0.0 ! ! A207 A(102,108,110) 109.457 -DE/DX = 0.0 ! ! A208 A(102,108,111) 111.619 -DE/DX = 0.0 ! ! A209 A(109,108,110) 108.6247 -DE/DX = 0.0 ! ! A210 A(109,108,111) 108.2751 -DE/DX = 0.0 ! ! A211 A(110,108,111) 107.4317 -DE/DX = 0.0 ! ! A212 A(81,112,113) 109.9827 -DE/DX = 0.0 ! ! A213 A(81,112,114) 111.1225 -DE/DX = 0.0 ! ! A214 A(81,112,115) 110.5778 -DE/DX = 0.0 ! ! A215 A(113,112,114) 108.4269 -DE/DX = 0.0 ! ! A216 A(113,112,115) 107.9982 -DE/DX = 0.0 ! ! A217 A(114,112,115) 108.6465 -DE/DX = 0.0 ! ! A218 A(81,116,117) 110.9684 -DE/DX = 0.0 ! ! A219 A(81,116,118) 109.924 -DE/DX = 0.0 ! ! A220 A(81,116,119) 110.896 -DE/DX = 0.0 ! ! A221 A(117,116,118) 108.7415 -DE/DX = 0.0 ! ! A222 A(117,116,119) 108.105 -DE/DX = 0.0 ! ! A223 A(118,116,119) 108.1226 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 146.1142 -DE/DX = 0.0 ! ! D2 D(33,1,3,2) -111.9838 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -32.4778 -DE/DX = 0.0 ! ! D4 D(3,1,4,12) 148.7015 -DE/DX = 0.0 ! ! D5 D(33,1,4,5) -129.7388 -DE/DX = 0.0 ! ! D6 D(33,1,4,12) 51.4405 -DE/DX = 0.0 ! ! D7 D(3,1,33,34) -59.6464 -DE/DX = 0.0 ! ! D8 D(3,1,33,41) 117.1062 -DE/DX = 0.0 ! ! D9 D(4,1,33,34) 53.694 -DE/DX = 0.0 ! ! D10 D(4,1,33,41) -129.5534 -DE/DX = 0.0 ! ! D11 D(62,2,3,1) 123.8374 -DE/DX = 0.0 ! ! D12 D(83,2,3,1) -135.4099 -DE/DX = 0.0 ! ! D13 D(3,2,62,63) -29.2462 -DE/DX = 0.0 ! ! D14 D(3,2,62,70) 150.757 -DE/DX = 0.0 ! ! D15 D(83,2,62,63) -126.6607 -DE/DX = 0.0 ! ! D16 D(83,2,62,70) 53.3425 -DE/DX = 0.0 ! ! D17 D(3,2,83,84) -64.9801 -DE/DX = 0.0 ! ! D18 D(3,2,83,91) 115.1236 -DE/DX = 0.0 ! ! D19 D(62,2,83,84) 49.7841 -DE/DX = 0.0 ! ! D20 D(62,2,83,91) -130.1122 -DE/DX = 0.0 ! ! D21 D(1,4,5,6) 173.8395 -DE/DX = 0.0 ! ! D22 D(1,4,5,13) -6.1707 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) -7.3643 -DE/DX = 0.0 ! ! D24 D(12,4,5,13) 172.6255 -DE/DX = 0.0 ! ! D25 D(1,4,12,10) -174.5498 -DE/DX = 0.0 ! ! D26 D(1,4,12,23) 8.561 -DE/DX = 0.0 ! ! D27 D(5,4,12,10) 6.5912 -DE/DX = 0.0 ! ! D28 D(5,4,12,23) -170.298 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -177.7162 -DE/DX = 0.0 ! ! D30 D(4,5,6,8) 2.9708 -DE/DX = 0.0 ! ! D31 D(13,5,6,7) 2.2933 -DE/DX = 0.0 ! ! D32 D(13,5,6,8) -177.0197 -DE/DX = 0.0 ! ! D33 D(4,5,13,14) -8.5446 -DE/DX = 0.0 ! ! D34 D(4,5,13,15) -125.4406 -DE/DX = 0.0 ! ! D35 D(4,5,13,19) 109.9138 -DE/DX = 0.0 ! ! D36 D(6,5,13,14) 171.4453 -DE/DX = 0.0 ! ! D37 D(6,5,13,15) 54.5493 -DE/DX = 0.0 ! ! D38 D(6,5,13,19) -70.0963 -DE/DX = 0.0 ! ! D39 D(5,6,8,9) -179.6253 -DE/DX = 0.0 ! ! D40 D(5,6,8,10) 2.2197 -DE/DX = 0.0 ! ! D41 D(7,6,8,9) 1.0669 -DE/DX = 0.0 ! ! D42 D(7,6,8,10) -177.0881 -DE/DX = 0.0 ! ! D43 D(6,8,10,11) 176.5772 -DE/DX = 0.0 ! ! D44 D(6,8,10,12) -3.0339 -DE/DX = 0.0 ! ! D45 D(9,8,10,11) -1.5769 -DE/DX = 0.0 ! ! D46 D(9,8,10,12) 178.8119 -DE/DX = 0.0 ! ! D47 D(8,10,12,4) -1.3702 -DE/DX = 0.0 ! ! D48 D(8,10,12,23) 175.7508 -DE/DX = 0.0 ! ! D49 D(11,10,12,4) 179.0148 -DE/DX = 0.0 ! ! D50 D(11,10,12,23) -3.8642 -DE/DX = 0.0 ! ! D51 D(4,12,23,24) -0.3292 -DE/DX = 0.0 ! ! D52 D(4,12,23,25) -119.1883 -DE/DX = 0.0 ! ! D53 D(4,12,23,29) 116.088 -DE/DX = 0.0 ! ! D54 D(10,12,23,24) -177.2792 -DE/DX = 0.0 ! ! D55 D(10,12,23,25) 63.8616 -DE/DX = 0.0 ! ! D56 D(10,12,23,29) -60.8621 -DE/DX = 0.0 ! ! D57 D(5,13,15,16) -65.3388 -DE/DX = 0.0 ! ! D58 D(5,13,15,17) 175.1311 -DE/DX = 0.0 ! ! D59 D(5,13,15,18) 55.2866 -DE/DX = 0.0 ! ! D60 D(14,13,15,16) 175.9389 -DE/DX = 0.0 ! ! D61 D(14,13,15,17) 56.4088 -DE/DX = 0.0 ! ! D62 D(14,13,15,18) -63.4356 -DE/DX = 0.0 ! ! D63 D(19,13,15,16) 59.5943 -DE/DX = 0.0 ! ! D64 D(19,13,15,17) -59.9358 -DE/DX = 0.0 ! ! D65 D(19,13,15,18) -179.7803 -DE/DX = 0.0 ! ! D66 D(5,13,19,20) -56.8945 -DE/DX = 0.0 ! ! D67 D(5,13,19,21) -176.9406 -DE/DX = 0.0 ! ! D68 D(5,13,19,22) 62.9536 -DE/DX = 0.0 ! ! D69 D(14,13,19,20) 62.4164 -DE/DX = 0.0 ! ! D70 D(14,13,19,21) -57.6297 -DE/DX = 0.0 ! ! D71 D(14,13,19,22) -177.7355 -DE/DX = 0.0 ! ! D72 D(15,13,19,20) 177.743 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) 57.6968 -DE/DX = 0.0 ! ! D74 D(15,13,19,22) -62.4089 -DE/DX = 0.0 ! ! D75 D(12,23,25,26) -61.4018 -DE/DX = 0.0 ! ! D76 D(12,23,25,27) 179.3379 -DE/DX = 0.0 ! ! D77 D(12,23,25,28) 59.3498 -DE/DX = 0.0 ! ! D78 D(24,23,25,26) 178.7483 -DE/DX = 0.0 ! ! D79 D(24,23,25,27) 59.488 -DE/DX = 0.0 ! ! D80 D(24,23,25,28) -60.5001 -DE/DX = 0.0 ! ! D81 D(29,23,25,26) 63.1437 -DE/DX = 0.0 ! ! D82 D(29,23,25,27) -56.1165 -DE/DX = 0.0 ! ! D83 D(29,23,25,28) -176.1047 -DE/DX = 0.0 ! ! D84 D(12,23,29,30) -55.6227 -DE/DX = 0.0 ! ! D85 D(12,23,29,31) -175.8259 -DE/DX = 0.0 ! ! D86 D(12,23,29,32) 64.641 -DE/DX = 0.0 ! ! D87 D(24,23,29,30) 62.4727 -DE/DX = 0.0 ! ! D88 D(24,23,29,31) -57.7305 -DE/DX = 0.0 ! ! D89 D(24,23,29,32) -177.2636 -DE/DX = 0.0 ! ! D90 D(25,23,29,30) 178.7098 -DE/DX = 0.0 ! ! D91 D(25,23,29,31) 58.5066 -DE/DX = 0.0 ! ! D92 D(25,23,29,32) -61.0265 -DE/DX = 0.0 ! ! D93 D(1,33,34,35) 176.1898 -DE/DX = 0.0 ! ! D94 D(1,33,34,42) -4.5047 -DE/DX = 0.0 ! ! D95 D(41,33,34,35) -0.4603 -DE/DX = 0.0 ! ! D96 D(41,33,34,42) 178.8452 -DE/DX = 0.0 ! ! D97 D(1,33,41,39) -175.6488 -DE/DX = 0.0 ! ! D98 D(1,33,41,52) 3.1127 -DE/DX = 0.0 ! ! D99 D(34,33,41,39) 1.1825 -DE/DX = 0.0 ! ! D100 D(34,33,41,52) 179.9439 -DE/DX = 0.0 ! ! D101 D(33,34,35,36) 179.4121 -DE/DX = 0.0 ! ! D102 D(33,34,35,37) -0.5458 -DE/DX = 0.0 ! ! D103 D(42,34,35,36) 0.0516 -DE/DX = 0.0 ! ! D104 D(42,34,35,37) -179.9062 -DE/DX = 0.0 ! ! D105 D(33,34,42,43) 4.437 -DE/DX = 0.0 ! ! D106 D(33,34,42,44) -112.8756 -DE/DX = 0.0 ! ! D107 D(33,34,42,48) 122.7456 -DE/DX = 0.0 ! ! D108 D(35,34,42,43) -176.2464 -DE/DX = 0.0 ! ! D109 D(35,34,42,44) 66.441 -DE/DX = 0.0 ! ! D110 D(35,34,42,48) -57.9378 -DE/DX = 0.0 ! ! D111 D(34,35,37,38) -179.5766 -DE/DX = 0.0 ! ! D112 D(34,35,37,39) 0.8094 -DE/DX = 0.0 ! ! D113 D(36,35,37,38) 0.4659 -DE/DX = 0.0 ! ! D114 D(36,35,37,39) -179.1481 -DE/DX = 0.0 ! ! D115 D(35,37,39,40) 179.3966 -DE/DX = 0.0 ! ! D116 D(35,37,39,41) -0.0525 -DE/DX = 0.0 ! ! D117 D(38,37,39,40) -0.2178 -DE/DX = 0.0 ! ! D118 D(38,37,39,41) -179.6669 -DE/DX = 0.0 ! ! D119 D(37,39,41,33) -0.9295 -DE/DX = 0.0 ! ! D120 D(37,39,41,52) -179.7273 -DE/DX = 0.0 ! ! D121 D(40,39,41,33) 179.6233 -DE/DX = 0.0 ! ! D122 D(40,39,41,52) 0.8255 -DE/DX = 0.0 ! ! D123 D(33,41,52,53) 30.3801 -DE/DX = 0.0 ! ! D124 D(33,41,52,54) -86.0919 -DE/DX = 0.0 ! ! D125 D(33,41,52,58) 148.4014 -DE/DX = 0.0 ! ! D126 D(39,41,52,53) -150.8605 -DE/DX = 0.0 ! ! D127 D(39,41,52,54) 92.6675 -DE/DX = 0.0 ! ! D128 D(39,41,52,58) -32.8391 -DE/DX = 0.0 ! ! D129 D(34,42,44,45) -61.7062 -DE/DX = 0.0 ! ! D130 D(34,42,44,46) 178.8474 -DE/DX = 0.0 ! ! D131 D(34,42,44,47) 59.0418 -DE/DX = 0.0 ! ! D132 D(43,42,44,45) 179.6568 -DE/DX = 0.0 ! ! D133 D(43,42,44,46) 60.2104 -DE/DX = 0.0 ! ! D134 D(43,42,44,47) -59.5952 -DE/DX = 0.0 ! ! D135 D(48,42,44,45) 63.5107 -DE/DX = 0.0 ! ! D136 D(48,42,44,46) -55.9358 -DE/DX = 0.0 ! ! D137 D(48,42,44,47) -175.7414 -DE/DX = 0.0 ! ! D138 D(34,42,48,49) -56.4757 -DE/DX = 0.0 ! ! D139 D(34,42,48,50) -176.5088 -DE/DX = 0.0 ! ! D140 D(34,42,48,51) 64.1193 -DE/DX = 0.0 ! ! D141 D(43,42,48,49) 62.8852 -DE/DX = 0.0 ! ! D142 D(43,42,48,50) -57.1479 -DE/DX = 0.0 ! ! D143 D(43,42,48,51) -176.5198 -DE/DX = 0.0 ! ! D144 D(44,42,48,49) 178.7771 -DE/DX = 0.0 ! ! D145 D(44,42,48,50) 58.744 -DE/DX = 0.0 ! ! D146 D(44,42,48,51) -60.6278 -DE/DX = 0.0 ! ! D147 D(41,52,54,55) -64.1267 -DE/DX = 0.0 ! ! D148 D(41,52,54,56) 175.8332 -DE/DX = 0.0 ! ! D149 D(41,52,54,57) 55.7173 -DE/DX = 0.0 ! ! D150 D(53,52,54,55) 178.8846 -DE/DX = 0.0 ! ! D151 D(53,52,54,56) 58.8445 -DE/DX = 0.0 ! ! D152 D(53,52,54,57) -61.2714 -DE/DX = 0.0 ! ! D153 D(58,52,54,55) 63.4031 -DE/DX = 0.0 ! ! D154 D(58,52,54,56) -56.637 -DE/DX = 0.0 ! ! D155 D(58,52,54,57) -176.7529 -DE/DX = 0.0 ! ! D156 D(41,52,58,59) -51.4663 -DE/DX = 0.0 ! ! D157 D(41,52,58,60) -171.5309 -DE/DX = 0.0 ! ! D158 D(41,52,58,61) 69.6554 -DE/DX = 0.0 ! ! D159 D(53,52,58,59) 67.2503 -DE/DX = 0.0 ! ! D160 D(53,52,58,60) -52.8143 -DE/DX = 0.0 ! ! D161 D(53,52,58,61) -171.6281 -DE/DX = 0.0 ! ! D162 D(54,52,58,59) -177.0279 -DE/DX = 0.0 ! ! D163 D(54,52,58,60) 62.9075 -DE/DX = 0.0 ! ! D164 D(54,52,58,61) -55.9062 -DE/DX = 0.0 ! ! D165 D(2,62,63,64) 172.9353 -DE/DX = 0.0 ! ! D166 D(2,62,63,71) -7.7861 -DE/DX = 0.0 ! ! D167 D(70,62,63,64) -7.068 -DE/DX = 0.0 ! ! D168 D(70,62,63,71) 172.2106 -DE/DX = 0.0 ! ! D169 D(2,62,70,68) -173.5364 -DE/DX = 0.0 ! ! D170 D(2,62,70,81) 9.84 -DE/DX = 0.0 ! ! D171 D(63,62,70,68) 6.4666 -DE/DX = 0.0 ! ! D172 D(63,62,70,81) -170.1569 -DE/DX = 0.0 ! ! D173 D(62,63,64,65) -178.0339 -DE/DX = 0.0 ! ! D174 D(62,63,64,66) 2.6678 -DE/DX = 0.0 ! ! D175 D(71,63,64,65) 2.6369 -DE/DX = 0.0 ! ! D176 D(71,63,64,66) -176.6614 -DE/DX = 0.0 ! ! D177 D(62,63,71,72) -9.3133 -DE/DX = 0.0 ! ! D178 D(62,63,71,73) -126.8074 -DE/DX = 0.0 ! ! D179 D(62,63,71,77) 109.2902 -DE/DX = 0.0 ! ! D180 D(64,63,71,72) 169.976 -DE/DX = 0.0 ! ! D181 D(64,63,71,73) 52.4819 -DE/DX = 0.0 ! ! D182 D(64,63,71,77) -71.4205 -DE/DX = 0.0 ! ! D183 D(63,64,66,67) -179.4354 -DE/DX = 0.0 ! ! D184 D(63,64,66,68) 2.3466 -DE/DX = 0.0 ! ! D185 D(65,64,66,67) 1.2718 -DE/DX = 0.0 ! ! D186 D(65,64,66,68) -176.9461 -DE/DX = 0.0 ! ! D187 D(64,66,68,69) 176.6308 -DE/DX = 0.0 ! ! D188 D(64,66,68,70) -2.9841 -DE/DX = 0.0 ! ! D189 D(67,66,68,69) -1.5866 -DE/DX = 0.0 ! ! D190 D(67,66,68,70) 178.7985 -DE/DX = 0.0 ! ! D191 D(66,68,70,62) -1.4132 -DE/DX = 0.0 ! ! D192 D(66,68,70,81) 175.4597 -DE/DX = 0.0 ! ! D193 D(69,68,70,62) 178.9685 -DE/DX = 0.0 ! ! D194 D(69,68,70,81) -4.1585 -DE/DX = 0.0 ! ! D195 D(62,70,81,82) -1.3031 -DE/DX = 0.0 ! ! D196 D(62,70,81,112) -120.3743 -DE/DX = 0.0 ! ! D197 D(62,70,81,116) 115.1028 -DE/DX = 0.0 ! ! D198 D(68,70,81,82) -177.9913 -DE/DX = 0.0 ! ! D199 D(68,70,81,112) 62.9375 -DE/DX = 0.0 ! ! D200 D(68,70,81,116) -61.5855 -DE/DX = 0.0 ! ! D201 D(63,71,73,74) -69.0456 -DE/DX = 0.0 ! ! D202 D(63,71,73,75) 171.4408 -DE/DX = 0.0 ! ! D203 D(63,71,73,76) 51.327 -DE/DX = 0.0 ! ! D204 D(72,71,73,74) 172.1298 -DE/DX = 0.0 ! ! D205 D(72,71,73,75) 52.6162 -DE/DX = 0.0 ! ! D206 D(72,71,73,76) -67.4976 -DE/DX = 0.0 ! ! D207 D(77,71,73,74) 55.9901 -DE/DX = 0.0 ! ! D208 D(77,71,73,75) -63.5235 -DE/DX = 0.0 ! ! D209 D(77,71,73,76) 176.3627 -DE/DX = 0.0 ! ! D210 D(63,71,77,78) -58.3818 -DE/DX = 0.0 ! ! D211 D(63,71,77,79) -178.1383 -DE/DX = 0.0 ! ! D212 D(63,71,77,80) 61.819 -DE/DX = 0.0 ! ! D213 D(72,71,77,78) 60.9978 -DE/DX = 0.0 ! ! D214 D(72,71,77,79) -58.7587 -DE/DX = 0.0 ! ! D215 D(72,71,77,80) -178.8015 -DE/DX = 0.0 ! ! D216 D(73,71,77,78) 176.5552 -DE/DX = 0.0 ! ! D217 D(73,71,77,79) 56.7987 -DE/DX = 0.0 ! ! D218 D(73,71,77,80) -63.2441 -DE/DX = 0.0 ! ! D219 D(70,81,112,113) 179.8214 -DE/DX = 0.0 ! ! D220 D(70,81,112,114) 59.7521 -DE/DX = 0.0 ! ! D221 D(70,81,112,115) -60.9886 -DE/DX = 0.0 ! ! D222 D(82,81,112,113) 59.7983 -DE/DX = 0.0 ! ! D223 D(82,81,112,114) -60.271 -DE/DX = 0.0 ! ! D224 D(82,81,112,115) 178.9882 -DE/DX = 0.0 ! ! D225 D(116,81,112,113) -55.9527 -DE/DX = 0.0 ! ! D226 D(116,81,112,114) -176.022 -DE/DX = 0.0 ! ! D227 D(116,81,112,115) 63.2372 -DE/DX = 0.0 ! ! D228 D(70,81,116,117) -55.9065 -DE/DX = 0.0 ! ! D229 D(70,81,116,118) -176.2313 -DE/DX = 0.0 ! ! D230 D(70,81,116,119) 64.2616 -DE/DX = 0.0 ! ! D231 D(82,81,116,117) 62.1887 -DE/DX = 0.0 ! ! D232 D(82,81,116,118) -58.1361 -DE/DX = 0.0 ! ! D233 D(82,81,116,119) -177.6432 -DE/DX = 0.0 ! ! D234 D(112,81,116,117) 178.6149 -DE/DX = 0.0 ! ! D235 D(112,81,116,118) 58.2901 -DE/DX = 0.0 ! ! D236 D(112,81,116,119) -61.217 -DE/DX = 0.0 ! ! D237 D(2,83,84,85) -177.366 -DE/DX = 0.0 ! ! D238 D(2,83,84,92) 4.7173 -DE/DX = 0.0 ! ! D239 D(91,83,84,85) 2.5275 -DE/DX = 0.0 ! ! D240 D(91,83,84,92) -175.3892 -DE/DX = 0.0 ! ! D241 D(2,83,91,89) 177.827 -DE/DX = 0.0 ! ! D242 D(2,83,91,102) -5.18 -DE/DX = 0.0 ! ! D243 D(84,83,91,89) -2.0715 -DE/DX = 0.0 ! ! D244 D(84,83,91,102) 174.9214 -DE/DX = 0.0 ! ! D245 D(83,84,85,86) 179.2358 -DE/DX = 0.0 ! ! D246 D(83,84,85,87) -1.0929 -DE/DX = 0.0 ! ! D247 D(92,84,85,86) -2.6819 -DE/DX = 0.0 ! ! D248 D(92,84,85,87) 176.9894 -DE/DX = 0.0 ! ! D249 D(83,84,92,93) -1.8997 -DE/DX = 0.0 ! ! D250 D(83,84,92,94) -119.686 -DE/DX = 0.0 ! ! D251 D(83,84,92,98) 115.5168 -DE/DX = 0.0 ! ! D252 D(85,84,92,93) -179.8515 -DE/DX = 0.0 ! ! D253 D(85,84,92,94) 62.3622 -DE/DX = 0.0 ! ! D254 D(85,84,92,98) -62.435 -DE/DX = 0.0 ! ! D255 D(84,85,87,88) 179.686 -DE/DX = 0.0 ! ! D256 D(84,85,87,89) -0.8038 -DE/DX = 0.0 ! ! D257 D(86,85,87,88) -0.6458 -DE/DX = 0.0 ! ! D258 D(86,85,87,89) 178.8644 -DE/DX = 0.0 ! ! D259 D(85,87,89,90) -179.0472 -DE/DX = 0.0 ! ! D260 D(85,87,89,91) 1.2871 -DE/DX = 0.0 ! ! D261 D(88,87,89,90) 0.4637 -DE/DX = 0.0 ! ! D262 D(88,87,89,91) -179.202 -DE/DX = 0.0 ! ! D263 D(87,89,91,83) 0.1449 -DE/DX = 0.0 ! ! D264 D(87,89,91,102) -176.9083 -DE/DX = 0.0 ! ! D265 D(90,89,91,83) -179.5194 -DE/DX = 0.0 ! ! D266 D(90,89,91,102) 3.4274 -DE/DX = 0.0 ! ! D267 D(83,91,102,103) 35.826 -DE/DX = 0.0 ! ! D268 D(83,91,102,104) -80.4731 -DE/DX = 0.0 ! ! D269 D(83,91,102,108) 154.5642 -DE/DX = 0.0 ! ! D270 D(89,91,102,103) -147.1968 -DE/DX = 0.0 ! ! D271 D(89,91,102,104) 96.5041 -DE/DX = 0.0 ! ! D272 D(89,91,102,108) -28.4586 -DE/DX = 0.0 ! ! D273 D(84,92,94,95) -61.5788 -DE/DX = 0.0 ! ! D274 D(84,92,94,96) 178.9763 -DE/DX = 0.0 ! ! D275 D(84,92,94,97) 59.3562 -DE/DX = 0.0 ! ! D276 D(93,92,94,95) 179.2838 -DE/DX = 0.0 ! ! D277 D(93,92,94,96) 59.8389 -DE/DX = 0.0 ! ! D278 D(93,92,94,97) -59.7812 -DE/DX = 0.0 ! ! D279 D(98,92,94,95) 63.1092 -DE/DX = 0.0 ! ! D280 D(98,92,94,96) -56.3357 -DE/DX = 0.0 ! ! D281 D(98,92,94,97) -175.9558 -DE/DX = 0.0 ! ! D282 D(84,92,98,99) -56.2096 -DE/DX = 0.0 ! ! D283 D(84,92,98,100) -176.2209 -DE/DX = 0.0 ! ! D284 D(84,92,98,101) 63.9884 -DE/DX = 0.0 ! ! D285 D(93,92,98,99) 62.3165 -DE/DX = 0.0 ! ! D286 D(93,92,98,100) -57.6948 -DE/DX = 0.0 ! ! D287 D(93,92,98,101) -177.4855 -DE/DX = 0.0 ! ! D288 D(94,92,98,99) 178.1979 -DE/DX = 0.0 ! ! D289 D(94,92,98,100) 58.1866 -DE/DX = 0.0 ! ! D290 D(94,92,98,101) -61.6041 -DE/DX = 0.0 ! ! D291 D(91,102,104,105) -63.7076 -DE/DX = 0.0 ! ! D292 D(91,102,104,106) 176.319 -DE/DX = 0.0 ! ! D293 D(91,102,104,107) 55.7411 -DE/DX = 0.0 ! ! D294 D(103,102,104,105) 179.6638 -DE/DX = 0.0 ! ! D295 D(103,102,104,106) 59.6904 -DE/DX = 0.0 ! ! D296 D(103,102,104,107) -60.8875 -DE/DX = 0.0 ! ! D297 D(108,102,104,105) 63.6917 -DE/DX = 0.0 ! ! D298 D(108,102,104,106) -56.2817 -DE/DX = 0.0 ! ! D299 D(108,102,104,107) -176.8596 -DE/DX = 0.0 ! ! D300 D(91,102,108,109) -51.9896 -DE/DX = 0.0 ! ! D301 D(91,102,108,110) -172.0808 -DE/DX = 0.0 ! ! D302 D(91,102,108,111) 69.1188 -DE/DX = 0.0 ! ! D303 D(103,102,108,109) 67.3159 -DE/DX = 0.0 ! ! D304 D(103,102,108,110) -52.7752 -DE/DX = 0.0 ! ! D305 D(103,102,108,111) -171.5757 -DE/DX = 0.0 ! ! D306 D(104,102,108,109) -176.4046 -DE/DX = 0.0 ! ! D307 D(104,102,108,110) 63.5043 -DE/DX = 0.0 ! ! D308 D(104,102,108,111) -55.2962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 90 1.896 Angstoms. Leave Link 103 at Sun Oct 8 10:52:09 2017, MaxMem= 2147483648 cpu: 202.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge(3) Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=1 Diff= 5.46D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 33 0 1.963732 -0.294808 0.861791 2 33 0 -1.932410 0.062207 0.806254 3 32 0 -0.001061 -0.367883 -0.690121 4 6 0 3.414407 -1.574859 0.321683 5 6 0 3.147402 -2.816472 -0.309745 6 6 0 4.225677 -3.587464 -0.769322 7 1 0 4.019797 -4.522401 -1.287402 8 6 0 5.544061 -3.190018 -0.564671 9 1 0 6.366774 -3.799877 -0.934757 10 6 0 5.797875 -2.024330 0.151972 11 1 0 6.824967 -1.733981 0.365865 12 6 0 4.755612 -1.209936 0.617365 13 6 0 1.746966 -3.381635 -0.527533 14 1 0 1.023518 -2.758405 0.009830 15 6 0 1.598318 -4.801090 0.056100 16 1 0 2.236878 -5.522423 -0.470823 17 1 0 0.556531 -5.133215 -0.044746 18 1 0 1.869170 -4.816629 1.119525 19 6 0 1.360997 -3.360923 -2.019175 20 1 0 1.426203 -2.345653 -2.431173 21 1 0 0.331474 -3.719410 -2.154737 22 1 0 2.036740 -4.007237 -2.596499 23 6 0 5.151400 -0.010013 1.477349 24 1 0 4.245936 0.503613 1.808133 25 6 0 6.002380 1.015581 0.706008 26 1 0 6.942573 0.560312 0.365127 27 1 0 6.252215 1.863079 1.358573 28 1 0 5.461683 1.398038 -0.165594 29 6 0 5.876084 -0.475464 2.758614 30 1 0 5.259811 -1.189321 3.320414 31 1 0 6.088891 0.388984 3.402816 32 1 0 6.829823 -0.963682 2.517841 33 6 0 2.676483 1.401130 0.041243 34 6 0 3.033832 1.495658 -1.327370 35 6 0 3.444984 2.741006 -1.828600 36 1 0 3.729696 2.816662 -2.876559 37 6 0 3.496093 3.870966 -1.018550 38 1 0 3.811649 4.828263 -1.430749 39 6 0 3.148248 3.768252 0.327261 40 1 0 3.199404 4.652169 0.958155 41 6 0 2.745973 2.545108 0.880590 42 6 0 3.020930 0.327991 -2.311989 43 1 0 2.620498 -0.553690 -1.809134 44 6 0 4.448380 -0.032945 -2.769345 45 1 0 4.913300 0.813861 -3.292858 46 1 0 4.414692 -0.886820 -3.459483 47 1 0 5.075110 -0.304591 -1.914156 48 6 0 2.116132 0.606149 -3.528659 49 1 0 1.093204 0.842565 -3.212106 50 1 0 2.085874 -0.279375 -4.178449 51 1 0 2.494900 1.448608 -4.122951 52 6 0 2.368456 2.487241 2.362198 53 1 0 2.595435 1.475518 2.725457 54 6 0 0.852180 2.698763 2.545921 55 1 0 0.568628 3.705521 2.216506 56 1 0 0.573164 2.583127 3.602382 57 1 0 0.277397 1.972202 1.958206 58 6 0 3.161628 3.459344 3.253645 59 1 0 4.242549 3.354827 3.093080 60 1 0 2.941740 3.249773 4.308563 61 1 0 2.884347 4.504556 3.061373 62 6 0 -3.062856 1.632508 0.248710 63 6 0 -2.555669 2.755350 -0.453213 64 6 0 -3.458389 3.721444 -0.922608 65 1 0 -3.074046 4.567287 -1.489554 66 6 0 -4.823539 3.627800 -0.667099 67 1 0 -5.507970 4.383972 -1.048681 68 6 0 -5.298708 2.577408 0.112825 69 1 0 -6.356808 2.526445 0.363775 70 6 0 -4.439791 1.578730 0.594222 71 6 0 -1.073519 2.998064 -0.724387 72 1 0 -0.486842 2.270184 -0.154031 73 6 0 -0.621380 4.394508 -0.250860 74 1 0 -1.061325 5.186275 -0.871972 75 1 0 0.471148 4.467172 -0.323823 76 1 0 -0.919415 4.573193 0.789435 77 6 0 -0.722932 2.810473 -2.212164 78 1 0 -0.979567 1.801934 -2.557496 79 1 0 0.353266 2.959534 -2.365839 80 1 0 -1.273059 3.536217 -2.827371 81 6 0 -5.052490 0.533725 1.528795 82 1 0 -4.268720 -0.157441 1.854007 83 6 0 -3.042417 -1.408291 -0.013055 84 6 0 -3.481350 -1.364589 -1.358380 85 6 0 -4.298023 -2.404469 -1.832669 86 1 0 -4.647559 -2.367321 -2.863056 87 6 0 -4.659200 -3.473430 -1.020526 88 1 0 -5.297580 -4.266458 -1.407302 89 6 0 -4.189655 -3.528833 0.291281 90 1 0 -4.462152 -4.374617 0.917402 91 6 0 -3.381128 -2.511682 0.814397 92 6 0 -3.095184 -0.283238 -2.362922 93 1 0 -2.463826 0.451933 -1.863620 94 6 0 -4.318587 0.482027 -2.900421 95 1 0 -5.002590 -0.193523 -3.432536 96 1 0 -3.991052 1.259511 -3.603678 97 1 0 -4.864973 0.964465 -2.083472 98 6 0 -2.265937 -0.880385 -3.518200 99 1 0 -1.376391 -1.398694 -3.134761 100 1 0 -1.938143 -0.081152 -4.197344 101 1 0 -2.857564 -1.602111 -4.097376 102 6 0 -2.828906 -2.644100 2.232590 103 1 0 -2.764506 -1.633939 2.662987 104 6 0 -1.392221 -3.209551 2.175433 105 1 0 -1.406176 -4.224926 1.755766 106 1 0 -0.950742 -3.252020 3.180864 107 1 0 -0.748591 -2.588045 1.538779 108 6 0 -3.698916 -3.477908 3.188172 109 1 0 -4.738927 -3.126266 3.190251 110 1 0 -3.300305 -3.399543 4.207961 111 1 0 -3.695533 -4.541775 2.914362 112 6 0 -6.148187 -0.302756 0.843166 113 1 0 -6.555263 -1.039201 1.549254 114 1 0 -5.750496 -0.838451 -0.024517 115 1 0 -6.974070 0.341047 0.510325 116 6 0 -5.593525 1.208103 2.807871 117 1 0 -4.806559 1.784886 3.310776 118 1 0 -5.970681 0.444879 3.502744 119 1 0 -6.419163 1.891978 2.570768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760053 0.0417434 0.0355668 Leave Link 202 at Sun Oct 8 10:52:10 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -423.98628-423.98601-396.91830 -53.27796 -53.27765 Alpha occ. eigenvalues -- -49.22891 -47.70387 -47.70374 -47.70352 -47.70344 Alpha occ. eigenvalues -- -47.70273 -47.70246 -43.88496 -43.88434 -43.88403 Alpha occ. eigenvalues -- -9.91543 -9.91267 -9.91206 -9.91073 -9.90937 Alpha occ. eigenvalues -- -9.90913 -9.90865 -9.90862 -9.90797 -9.90744 Alpha occ. eigenvalues -- -9.90727 -9.90705 -9.90648 -9.90606 -9.90513 Alpha occ. eigenvalues -- -9.90476 -9.90350 -9.90188 -9.90118 -9.89933 Alpha occ. eigenvalues -- -9.89834 -9.89817 -9.89656 -9.89570 -9.89469 Alpha occ. eigenvalues -- -9.89461 -9.89420 -9.89414 -9.89244 -9.89241 Alpha occ. eigenvalues -- -9.89218 -9.89183 -9.88967 -9.88866 -9.88707 Alpha occ. eigenvalues -- -9.88669 -9.88653 -9.88573 -9.88522 -9.88510 Alpha occ. eigenvalues -- -9.88391 -9.88320 -9.88187 -9.88140 -9.88100 Alpha occ. eigenvalues -- -9.87917 -9.87831 -9.87758 -6.74920 -6.74889 Alpha occ. eigenvalues -- -5.96912 -4.85960 -4.85916 -4.85916 -4.85888 Alpha occ. eigenvalues -- -4.85583 -4.85563 -4.19265 -4.19014 -4.18968 Alpha occ. eigenvalues -- -1.53003 -1.52978 -1.52964 -1.52938 -1.52752 Alpha occ. eigenvalues -- -1.52720 -1.52689 -1.52669 -1.52609 -1.52586 Alpha occ. eigenvalues -- -1.09364 -1.09344 -1.09276 -1.09107 -1.09082 Alpha occ. eigenvalues -- -0.78737 -0.78555 -0.78274 -0.78062 -0.73999 Alpha occ. eigenvalues -- -0.73871 -0.73806 -0.73670 -0.71514 -0.71344 Alpha occ. eigenvalues -- -0.71309 -0.71156 -0.67557 -0.67368 -0.66396 Alpha occ. eigenvalues -- -0.66173 -0.65347 -0.65287 -0.65131 -0.65084 Alpha occ. eigenvalues -- -0.61869 -0.61769 -0.61646 -0.61477 -0.61292 Alpha occ. eigenvalues -- -0.61216 -0.61064 -0.61027 -0.58077 -0.57340 Alpha occ. eigenvalues -- -0.56538 -0.56337 -0.56301 -0.56098 -0.54306 Alpha occ. eigenvalues -- -0.54087 -0.53430 -0.53187 -0.52221 -0.52060 Alpha occ. eigenvalues -- -0.50622 -0.49564 -0.48179 -0.48050 -0.47993 Alpha occ. eigenvalues -- -0.47789 -0.45096 -0.44772 -0.44605 -0.43637 Alpha occ. eigenvalues -- -0.43403 -0.43130 -0.42698 -0.42522 -0.40713 Alpha occ. eigenvalues -- -0.40027 -0.39945 -0.39732 -0.39638 -0.39228 Alpha occ. eigenvalues -- -0.39077 -0.39046 -0.39003 -0.38776 -0.38694 Alpha occ. eigenvalues -- -0.38600 -0.38499 -0.37923 -0.37784 -0.37470 Alpha occ. eigenvalues -- -0.37336 -0.36953 -0.36759 -0.36308 -0.36082 Alpha occ. eigenvalues -- -0.35961 -0.35840 -0.35647 -0.35562 -0.35428 Alpha occ. eigenvalues -- -0.35206 -0.34678 -0.34542 -0.34371 -0.34184 Alpha occ. eigenvalues -- -0.34089 -0.33910 -0.33854 -0.33695 -0.33549 Alpha occ. eigenvalues -- -0.33382 -0.33117 -0.32923 -0.32681 -0.32504 Alpha occ. eigenvalues -- -0.31769 -0.31653 -0.31465 -0.31415 -0.31218 Alpha occ. eigenvalues -- -0.30994 -0.30911 -0.30640 -0.30352 -0.30255 Alpha occ. eigenvalues -- -0.30019 -0.29945 -0.29733 -0.29564 -0.29505 Alpha occ. eigenvalues -- -0.29449 -0.29145 -0.29109 -0.28973 -0.28675 Alpha occ. eigenvalues -- -0.28511 -0.28205 -0.28132 -0.27945 -0.27556 Alpha occ. eigenvalues -- -0.27440 -0.27390 -0.27153 -0.26822 -0.26185 Alpha occ. eigenvalues -- -0.24970 -0.24651 -0.22752 -0.21774 -0.21627 Alpha occ. eigenvalues -- -0.21065 -0.20898 -0.20801 -0.20775 -0.20503 Alpha occ. eigenvalues -- -0.18863 -0.16374 -0.13239 Alpha virt. eigenvalues -- -0.04692 -0.04314 -0.04135 -0.03777 -0.03501 Alpha virt. eigenvalues -- -0.03361 -0.03057 -0.02819 -0.02327 -0.01191 Alpha virt. eigenvalues -- 0.00572 0.01203 0.02074 0.02212 0.02423 Alpha virt. eigenvalues -- 0.03245 0.03555 0.03829 0.04229 0.04329 Alpha virt. eigenvalues -- 0.04599 0.04870 0.05172 0.05311 0.05987 Alpha virt. eigenvalues -- 0.06170 0.06595 0.06724 0.06762 0.07133 Alpha virt. eigenvalues -- 0.07320 0.07522 0.07636 0.07843 0.08137 Alpha virt. eigenvalues -- 0.08180 0.08377 0.08496 0.08611 0.08794 Alpha virt. eigenvalues -- 0.09324 0.09448 0.09786 0.09845 0.10108 Alpha virt. eigenvalues -- 0.10175 0.10346 0.10711 0.10918 0.11008 Alpha virt. eigenvalues -- 0.11043 0.11232 0.11402 0.11468 0.11720 Alpha virt. eigenvalues -- 0.11864 0.12355 0.12405 0.12618 0.12764 Alpha virt. eigenvalues -- 0.12995 0.13202 0.13311 0.13394 0.13567 Alpha virt. eigenvalues -- 0.13688 0.13923 0.13999 0.14231 0.14403 Alpha virt. eigenvalues -- 0.14543 0.14716 0.14798 0.14912 0.15100 Alpha virt. eigenvalues -- 0.15267 0.15384 0.15655 0.15784 0.16167 Alpha virt. eigenvalues -- 0.16183 0.16321 0.16546 0.16640 0.16925 Alpha virt. eigenvalues -- 0.16976 0.17000 0.17511 0.17756 0.17935 Alpha virt. eigenvalues -- 0.18161 0.18258 0.18584 0.19003 0.19254 Alpha virt. eigenvalues -- 0.19422 0.19490 0.19899 0.20341 0.20709 Alpha virt. eigenvalues -- 0.21100 0.21235 0.21325 0.21484 0.21576 Alpha virt. eigenvalues -- 0.21924 0.22083 0.22271 0.22406 0.22590 Alpha virt. eigenvalues -- 0.22988 0.23127 0.23267 0.23417 0.23501 Alpha virt. eigenvalues -- 0.23751 0.24016 0.24089 0.24204 0.24443 Alpha virt. eigenvalues -- 0.24838 0.25020 0.25164 0.25497 0.25657 Alpha virt. eigenvalues -- 0.25707 0.25798 0.26175 0.26463 0.26711 Alpha virt. eigenvalues -- 0.26911 0.27283 0.27303 0.27689 0.27989 Alpha virt. eigenvalues -- 0.28025 0.28180 0.28546 0.28861 0.29225 Alpha virt. eigenvalues -- 0.29324 0.29566 0.29757 0.30134 0.30335 Alpha virt. eigenvalues -- 0.30528 0.30988 0.31202 0.31214 0.31389 Alpha virt. eigenvalues -- 0.31678 0.32137 0.32186 0.32694 0.32788 Alpha virt. eigenvalues -- 0.33107 0.33129 0.33397 0.33507 0.33888 Alpha virt. eigenvalues -- 0.34166 0.34331 0.34499 0.34631 0.34858 Alpha virt. eigenvalues -- 0.35126 0.35551 0.35585 0.35896 0.36084 Alpha virt. eigenvalues -- 0.36570 0.36682 0.36895 0.37013 0.37370 Alpha virt. eigenvalues -- 0.37780 0.38061 0.38277 0.38369 0.38681 Alpha virt. eigenvalues -- 0.39048 0.39326 0.39480 0.39599 0.39746 Alpha virt. eigenvalues -- 0.40024 0.40120 0.40306 0.40399 0.40732 Alpha virt. eigenvalues -- 0.40907 0.41424 0.41536 0.41743 0.41964 Alpha virt. eigenvalues -- 0.42150 0.42417 0.42547 0.42822 0.43076 Alpha virt. eigenvalues -- 0.43276 0.43587 0.43877 0.43978 0.44121 Alpha virt. eigenvalues -- 0.44185 0.44681 0.44737 0.44949 0.45218 Alpha virt. eigenvalues -- 0.45319 0.45640 0.46013 0.46163 0.46297 Alpha virt. eigenvalues -- 0.46506 0.46748 0.47072 0.47161 0.47518 Alpha virt. eigenvalues -- 0.47536 0.47673 0.47877 0.48119 0.48255 Alpha virt. eigenvalues -- 0.48278 0.48355 0.48762 0.49088 0.49138 Alpha virt. eigenvalues -- 0.49531 0.49685 0.49836 0.50077 0.50241 Alpha virt. eigenvalues -- 0.50327 0.50499 0.50615 0.50792 0.50956 Alpha virt. eigenvalues -- 0.51069 0.51192 0.51351 0.51503 0.51659 Alpha virt. eigenvalues -- 0.52001 0.52101 0.52204 0.52535 0.52655 Alpha virt. eigenvalues -- 0.52756 0.52804 0.53040 0.53101 0.53269 Alpha virt. eigenvalues -- 0.53435 0.53600 0.53684 0.53852 0.54083 Alpha virt. eigenvalues -- 0.54157 0.54332 0.54551 0.54634 0.54780 Alpha virt. eigenvalues -- 0.54915 0.55185 0.55491 0.55626 0.55733 Alpha virt. eigenvalues -- 0.55875 0.56055 0.56252 0.56544 0.56726 Alpha virt. eigenvalues -- 0.56774 0.56830 0.56996 0.57381 0.57588 Alpha virt. eigenvalues -- 0.57672 0.57825 0.57897 0.57953 0.58122 Alpha virt. eigenvalues -- 0.58244 0.58399 0.58543 0.58580 0.58773 Alpha virt. eigenvalues -- 0.58933 0.59178 0.59367 0.59714 0.59830 Alpha virt. eigenvalues -- 0.59954 0.60204 0.60316 0.60522 0.60565 Alpha virt. eigenvalues -- 0.60941 0.61173 0.61362 0.61439 0.61965 Alpha virt. eigenvalues -- 0.62169 0.62270 0.62455 0.62763 0.62905 Alpha virt. eigenvalues -- 0.63137 0.63490 0.63553 0.63686 0.64151 Alpha virt. eigenvalues -- 0.64358 0.64611 0.64838 0.65184 0.65243 Alpha virt. eigenvalues -- 0.65386 0.65640 0.65798 0.66340 0.66591 Alpha virt. eigenvalues -- 0.66953 0.67112 0.67459 0.67735 0.67897 Alpha virt. eigenvalues -- 0.68580 0.68829 0.69101 0.69240 0.69529 Alpha virt. eigenvalues -- 0.69742 0.69989 0.70209 0.70351 0.70506 Alpha virt. eigenvalues -- 0.70756 0.71019 0.71256 0.71328 0.71635 Alpha virt. eigenvalues -- 0.71816 0.71900 0.71963 0.72171 0.72642 Alpha virt. eigenvalues -- 0.72942 0.73209 0.73489 0.73787 0.74191 Alpha virt. eigenvalues -- 0.74325 0.74482 0.74777 0.75032 0.75191 Alpha virt. eigenvalues -- 0.75261 0.75563 0.75602 0.76066 0.76280 Alpha virt. eigenvalues -- 0.76299 0.76634 0.76929 0.77150 0.77345 Alpha virt. eigenvalues -- 0.77856 0.77892 0.78019 0.78229 0.78615 Alpha virt. eigenvalues -- 0.78993 0.79163 0.79225 0.79299 0.79951 Alpha virt. eigenvalues -- 0.80019 0.80521 0.80918 0.81126 0.81190 Alpha virt. eigenvalues -- 0.81458 0.81730 0.81959 0.82504 0.82620 Alpha virt. eigenvalues -- 0.82943 0.83221 0.83481 0.83526 0.84063 Alpha virt. eigenvalues -- 0.84270 0.84614 0.84802 0.84943 0.85547 Alpha virt. eigenvalues -- 0.85780 0.85857 0.86403 0.86768 0.86810 Alpha virt. eigenvalues -- 0.86937 0.87787 0.87962 0.88247 0.88582 Alpha virt. eigenvalues -- 0.88791 0.88872 0.89246 0.89504 0.89737 Alpha virt. eigenvalues -- 0.90370 0.90541 0.91051 0.91206 0.91537 Alpha virt. eigenvalues -- 0.91692 0.91801 0.92107 0.92365 0.92615 Alpha virt. eigenvalues -- 0.92666 0.93136 0.93328 0.93608 0.93835 Alpha virt. eigenvalues -- 0.94138 0.94441 0.94877 0.95026 0.95532 Alpha virt. eigenvalues -- 0.95740 0.95952 0.96275 0.96579 0.96958 Alpha virt. eigenvalues -- 0.97007 0.97541 0.98174 0.98474 0.98720 Alpha virt. eigenvalues -- 0.99067 0.99692 0.99734 0.99790 0.99953 Alpha virt. eigenvalues -- 1.00219 1.00651 1.00766 1.00928 1.01200 Alpha virt. eigenvalues -- 1.01477 1.01510 1.01915 1.02174 1.02664 Alpha virt. eigenvalues -- 1.02854 1.03056 1.03267 1.03774 1.03950 Alpha virt. eigenvalues -- 1.04069 1.04586 1.04925 1.05337 1.05506 Alpha virt. eigenvalues -- 1.05829 1.06057 1.06197 1.06422 1.06759 Alpha virt. eigenvalues -- 1.07158 1.07346 1.07679 1.07995 1.08236 Alpha virt. eigenvalues -- 1.08357 1.08633 1.08750 1.09153 1.09401 Alpha virt. eigenvalues -- 1.09438 1.09821 1.10117 1.10412 1.10769 Alpha virt. eigenvalues -- 1.11118 1.11441 1.11654 1.11789 1.12119 Alpha virt. eigenvalues -- 1.12290 1.12399 1.12980 1.13156 1.13372 Alpha virt. eigenvalues -- 1.13520 1.13658 1.13728 1.13941 1.14408 Alpha virt. eigenvalues -- 1.14770 1.15048 1.15271 1.15484 1.15662 Alpha virt. eigenvalues -- 1.15799 1.16238 1.16389 1.16442 1.16742 Alpha virt. eigenvalues -- 1.17124 1.17145 1.17268 1.17323 1.17657 Alpha virt. eigenvalues -- 1.17808 1.18228 1.18285 1.18404 1.18821 Alpha virt. eigenvalues -- 1.19071 1.19269 1.19624 1.20174 1.20383 Alpha virt. eigenvalues -- 1.20796 1.20885 1.21066 1.21156 1.21377 Alpha virt. eigenvalues -- 1.22012 1.22072 1.22300 1.22423 1.22690 Alpha virt. eigenvalues -- 1.22941 1.23345 1.23855 1.23902 1.24183 Alpha virt. eigenvalues -- 1.24462 1.24578 1.24680 1.25154 1.25286 Alpha virt. eigenvalues -- 1.25372 1.25656 1.26227 1.26373 1.26540 Alpha virt. eigenvalues -- 1.26842 1.27032 1.27224 1.27443 1.27850 Alpha virt. eigenvalues -- 1.28369 1.28593 1.28615 1.29057 1.29152 Alpha virt. eigenvalues -- 1.29325 1.29424 1.30099 1.30564 1.30931 Alpha virt. eigenvalues -- 1.31307 1.31334 1.31762 1.31896 1.32553 Alpha virt. eigenvalues -- 1.32604 1.32677 1.33075 1.33449 1.33719 Alpha virt. eigenvalues -- 1.33978 1.34063 1.34264 1.34526 1.35150 Alpha virt. eigenvalues -- 1.35362 1.35558 1.35946 1.36339 1.36691 Alpha virt. eigenvalues -- 1.36959 1.37314 1.37722 1.38183 1.38418 Alpha virt. eigenvalues -- 1.38836 1.38957 1.39329 1.39690 1.39883 Alpha virt. eigenvalues -- 1.40623 1.40655 1.41094 1.41427 1.41673 Alpha virt. eigenvalues -- 1.42002 1.42286 1.42500 1.42813 1.42934 Alpha virt. eigenvalues -- 1.43368 1.43726 1.43798 1.43926 1.44398 Alpha virt. eigenvalues -- 1.44459 1.44642 1.45138 1.45563 1.45770 Alpha virt. eigenvalues -- 1.45935 1.46271 1.46715 1.46770 1.47067 Alpha virt. eigenvalues -- 1.47507 1.47832 1.48097 1.48605 1.48734 Alpha virt. eigenvalues -- 1.48928 1.49481 1.49729 1.49980 1.50358 Alpha virt. eigenvalues -- 1.50648 1.50880 1.51211 1.51488 1.51927 Alpha virt. eigenvalues -- 1.52014 1.52313 1.52860 1.53421 1.53514 Alpha virt. eigenvalues -- 1.54087 1.54409 1.54699 1.55028 1.55644 Alpha virt. eigenvalues -- 1.55831 1.56263 1.56545 1.57086 1.57333 Alpha virt. eigenvalues -- 1.57755 1.58485 1.58973 1.59230 1.59267 Alpha virt. eigenvalues -- 1.60142 1.60251 1.60883 1.61561 1.62434 Alpha virt. eigenvalues -- 1.62844 1.63136 1.63792 1.64256 1.65365 Alpha virt. eigenvalues -- 1.65940 1.66752 1.67131 1.67542 1.67720 Alpha virt. eigenvalues -- 1.67890 1.68053 1.68374 1.68548 1.69039 Alpha virt. eigenvalues -- 1.69844 1.70519 1.70662 1.71456 1.71685 Alpha virt. eigenvalues -- 1.72896 1.73344 1.73825 1.74051 1.74664 Alpha virt. eigenvalues -- 1.75410 1.75577 1.76147 1.76544 1.76642 Alpha virt. eigenvalues -- 1.76807 1.77136 1.77530 1.77763 1.77942 Alpha virt. eigenvalues -- 1.78588 1.78719 1.78941 1.79171 1.79683 Alpha virt. eigenvalues -- 1.80213 1.80978 1.81609 1.82009 1.82398 Alpha virt. eigenvalues -- 1.82594 1.83050 1.83329 1.83511 1.83716 Alpha virt. eigenvalues -- 1.84304 1.84423 1.84639 1.84931 1.85516 Alpha virt. eigenvalues -- 1.85849 1.86084 1.86206 1.86578 1.86815 Alpha virt. eigenvalues -- 1.87443 1.87540 1.87954 1.88126 1.88528 Alpha virt. eigenvalues -- 1.88751 1.88993 1.89419 1.89846 1.90191 Alpha virt. eigenvalues -- 1.90468 1.90987 1.91157 1.91618 1.91748 Alpha virt. eigenvalues -- 1.92727 1.93035 1.93758 1.94049 1.94612 Alpha virt. eigenvalues -- 1.94918 1.95049 1.95397 1.95862 1.98217 Alpha virt. eigenvalues -- 1.99453 2.00805 2.02137 2.03671 2.04193 Alpha virt. eigenvalues -- 2.04405 2.04788 2.05316 2.05463 2.05768 Alpha virt. eigenvalues -- 2.05987 2.06334 2.06518 2.07151 2.07350 Alpha virt. eigenvalues -- 2.07578 2.07759 2.08244 2.08625 2.09906 Alpha virt. eigenvalues -- 2.10146 2.10558 2.10965 2.11379 2.11968 Alpha virt. eigenvalues -- 2.12496 2.12534 2.13198 2.14087 2.14281 Alpha virt. eigenvalues -- 2.14551 2.14788 2.15113 2.15313 2.15404 Alpha virt. eigenvalues -- 2.15608 2.15927 2.16375 2.16758 2.17054 Alpha virt. eigenvalues -- 2.17206 2.17593 2.17912 2.18179 2.18436 Alpha virt. eigenvalues -- 2.18686 2.19022 2.19446 2.19906 2.20211 Alpha virt. eigenvalues -- 2.20470 2.20597 2.20680 2.20959 2.21477 Alpha virt. eigenvalues -- 2.21575 2.22155 2.22756 2.23207 2.23461 Alpha virt. eigenvalues -- 2.23924 2.24432 2.24737 2.25153 2.25324 Alpha virt. eigenvalues -- 2.25687 2.25909 2.26331 2.26614 2.26999 Alpha virt. eigenvalues -- 2.27198 2.27528 2.27862 2.28029 2.28130 Alpha virt. eigenvalues -- 2.28189 2.28369 2.28634 2.28780 2.29196 Alpha virt. eigenvalues -- 2.29470 2.29869 2.30389 2.30502 2.30718 Alpha virt. eigenvalues -- 2.31002 2.31276 2.31999 2.32490 2.33102 Alpha virt. eigenvalues -- 2.33362 2.33669 2.34103 2.34435 2.35042 Alpha virt. eigenvalues -- 2.35411 2.36028 2.36370 2.36541 2.37171 Alpha virt. eigenvalues -- 2.37241 2.37559 2.38179 2.38810 2.39173 Alpha virt. eigenvalues -- 2.40099 2.40689 2.41245 2.42036 2.42757 Alpha virt. eigenvalues -- 2.43618 2.43900 2.44339 2.45360 2.46027 Alpha virt. eigenvalues -- 2.46212 2.46642 2.47426 2.48127 2.49419 Alpha virt. eigenvalues -- 2.50196 2.50491 2.51281 2.52002 2.52118 Alpha virt. eigenvalues -- 2.52537 2.52846 2.53156 2.53373 2.53929 Alpha virt. eigenvalues -- 2.54157 2.54650 2.55250 2.55338 2.55693 Alpha virt. eigenvalues -- 2.55846 2.56142 2.56312 2.56956 2.57265 Alpha virt. eigenvalues -- 2.57427 2.57691 2.57749 2.59080 2.59188 Alpha virt. eigenvalues -- 2.59665 2.60140 2.60780 2.60978 2.61217 Alpha virt. eigenvalues -- 2.61540 2.61873 2.62078 2.62720 2.62769 Alpha virt. eigenvalues -- 2.63021 2.63509 2.63829 2.64176 2.64285 Alpha virt. eigenvalues -- 2.64561 2.64916 2.65565 2.65960 2.66920 Alpha virt. eigenvalues -- 2.66985 2.67093 2.67349 2.68087 2.68325 Alpha virt. eigenvalues -- 2.68675 2.69144 2.69223 2.70044 2.70611 Alpha virt. eigenvalues -- 2.71818 2.72398 2.72654 2.73009 2.73443 Alpha virt. eigenvalues -- 2.73645 2.74517 2.75651 2.76360 2.76545 Alpha virt. eigenvalues -- 2.77305 2.77415 2.77840 2.78167 2.78558 Alpha virt. eigenvalues -- 2.78830 2.78948 2.79101 2.79368 2.79917 Alpha virt. eigenvalues -- 2.80194 2.80457 2.81146 2.81616 2.81846 Alpha virt. eigenvalues -- 2.82780 2.82880 2.83178 2.83879 2.85079 Alpha virt. eigenvalues -- 2.85702 2.86669 2.87574 2.88358 2.89202 Alpha virt. eigenvalues -- 2.90208 2.90607 2.91960 2.92596 2.92704 Alpha virt. eigenvalues -- 2.93061 2.93702 2.94198 2.94699 2.95035 Alpha virt. eigenvalues -- 2.95976 2.96268 2.96712 2.97264 2.97442 Alpha virt. eigenvalues -- 2.98465 2.99114 2.99384 2.99774 3.00586 Alpha virt. eigenvalues -- 3.00924 3.01237 3.01386 3.01866 3.01990 Alpha virt. eigenvalues -- 3.03296 3.03858 3.04108 3.06027 3.06756 Alpha virt. eigenvalues -- 3.06900 3.07828 3.07945 3.08262 3.08473 Alpha virt. eigenvalues -- 3.08647 3.09023 3.09370 3.10038 3.10325 Alpha virt. eigenvalues -- 3.10579 3.10732 3.10903 3.11586 3.12293 Alpha virt. eigenvalues -- 3.12683 3.13092 3.13479 3.13749 3.13879 Alpha virt. eigenvalues -- 3.14084 3.14626 3.14979 3.15319 3.15475 Alpha virt. eigenvalues -- 3.16132 3.16550 3.16726 3.17058 3.17284 Alpha virt. eigenvalues -- 3.17632 3.17847 3.18017 3.18346 3.18561 Alpha virt. eigenvalues -- 3.19686 3.20029 3.20363 3.20549 3.20738 Alpha virt. eigenvalues -- 3.20870 3.21662 3.21751 3.22175 3.22314 Alpha virt. eigenvalues -- 3.22402 3.22905 3.23071 3.23327 3.23392 Alpha virt. eigenvalues -- 3.23550 3.23731 3.24223 3.24281 3.24685 Alpha virt. eigenvalues -- 3.25139 3.25408 3.25909 3.26028 3.26590 Alpha virt. eigenvalues -- 3.26741 3.27226 3.27543 3.27852 3.28292 Alpha virt. eigenvalues -- 3.28524 3.28582 3.29432 3.29911 3.30365 Alpha virt. eigenvalues -- 3.30771 3.30876 3.31279 3.31965 3.32262 Alpha virt. eigenvalues -- 3.32516 3.33269 3.34553 3.35321 3.35691 Alpha virt. eigenvalues -- 3.36049 3.36305 3.36534 3.36933 3.37309 Alpha virt. eigenvalues -- 3.37567 3.37797 3.38260 3.38775 3.38918 Alpha virt. eigenvalues -- 3.39062 3.39539 3.39661 3.40024 3.40822 Alpha virt. eigenvalues -- 3.40831 3.41051 3.41495 3.41533 3.42053 Alpha virt. eigenvalues -- 3.42297 3.42443 3.42864 3.42998 3.43245 Alpha virt. eigenvalues -- 3.43353 3.43556 3.43677 3.44093 3.44329 Alpha virt. eigenvalues -- 3.44511 3.44702 3.45082 3.45178 3.45453 Alpha virt. eigenvalues -- 3.45595 3.45894 3.46273 3.46471 3.46822 Alpha virt. eigenvalues -- 3.46969 3.47172 3.47665 3.47893 3.48037 Alpha virt. eigenvalues -- 3.48231 3.48399 3.48733 3.49031 3.49137 Alpha virt. eigenvalues -- 3.49360 3.49626 3.49995 3.50089 3.50503 Alpha virt. eigenvalues -- 3.51047 3.51163 3.51504 3.51569 3.52027 Alpha virt. eigenvalues -- 3.52116 3.52444 3.52586 3.52701 3.53045 Alpha virt. eigenvalues -- 3.53134 3.53384 3.53808 3.54173 3.54472 Alpha virt. eigenvalues -- 3.54662 3.54888 3.55373 3.55791 3.55957 Alpha virt. eigenvalues -- 3.56164 3.56332 3.56745 3.56896 3.57272 Alpha virt. eigenvalues -- 3.57350 3.57632 3.57974 3.58380 3.58536 Alpha virt. eigenvalues -- 3.58861 3.59090 3.59169 3.59644 3.59854 Alpha virt. eigenvalues -- 3.59958 3.60228 3.60502 3.60733 3.61332 Alpha virt. eigenvalues -- 3.61511 3.61717 3.62035 3.62214 3.62779 Alpha virt. eigenvalues -- 3.62983 3.63113 3.63384 3.63512 3.63651 Alpha virt. eigenvalues -- 3.63936 3.64660 3.64882 3.65133 3.65379 Alpha virt. eigenvalues -- 3.65636 3.65846 3.66542 3.66953 3.67085 Alpha virt. eigenvalues -- 3.67202 3.67503 3.67962 3.68266 3.68300 Alpha virt. eigenvalues -- 3.68646 3.68927 3.69023 3.69243 3.69579 Alpha virt. eigenvalues -- 3.69973 3.70280 3.70545 3.70658 3.71081 Alpha virt. eigenvalues -- 3.71816 3.71916 3.72249 3.72417 3.72836 Alpha virt. eigenvalues -- 3.73516 3.74063 3.74374 3.74996 3.75652 Alpha virt. eigenvalues -- 3.77168 3.77896 3.78189 3.78393 3.78523 Alpha virt. eigenvalues -- 3.78846 3.79278 3.79711 3.80822 3.81070 Alpha virt. eigenvalues -- 3.81244 3.81640 3.82250 3.83027 3.83423 Alpha virt. eigenvalues -- 3.83906 3.84254 3.84467 3.85008 3.85358 Alpha virt. eigenvalues -- 3.86084 3.86386 3.86515 3.87178 3.87344 Alpha virt. eigenvalues -- 3.88262 3.88716 3.89209 3.89701 3.89942 Alpha virt. eigenvalues -- 3.90703 3.90954 3.91508 3.92111 3.92894 Alpha virt. eigenvalues -- 3.93086 3.95632 3.96276 3.97286 3.97698 Alpha virt. eigenvalues -- 3.99049 4.00062 4.00331 4.00636 4.01637 Alpha virt. eigenvalues -- 4.02013 4.02161 4.02712 4.03325 4.03497 Alpha virt. eigenvalues -- 4.03723 4.04505 4.05488 4.05597 4.06282 Alpha virt. eigenvalues -- 4.07426 4.07931 4.08041 4.09513 4.11950 Alpha virt. eigenvalues -- 4.12049 4.12345 4.12387 4.12531 4.12637 Alpha virt. eigenvalues -- 4.12806 4.12967 4.13142 4.13585 4.13953 Alpha virt. eigenvalues -- 4.14197 4.14362 4.14879 4.15023 4.15472 Alpha virt. eigenvalues -- 4.15774 4.15985 4.16253 4.16619 4.17184 Alpha virt. eigenvalues -- 4.17274 4.17795 4.18219 4.18552 4.18678 Alpha virt. eigenvalues -- 4.19416 4.19883 4.19923 4.20420 4.21053 Alpha virt. eigenvalues -- 4.21472 4.22628 4.23102 4.23797 4.24323 Alpha virt. eigenvalues -- 4.24916 4.25786 4.26019 4.26239 4.28049 Alpha virt. eigenvalues -- 4.28546 4.28732 4.29069 4.30862 4.31148 Alpha virt. eigenvalues -- 4.32471 4.35292 4.35992 4.36778 4.37310 Alpha virt. eigenvalues -- 4.38683 4.38924 4.39307 4.39898 4.40235 Alpha virt. eigenvalues -- 4.40503 4.40856 4.41014 4.41179 4.41563 Alpha virt. eigenvalues -- 4.42949 4.43697 4.46832 4.47198 4.47947 Alpha virt. eigenvalues -- 4.48391 4.52492 4.52756 4.53180 4.53502 Alpha virt. eigenvalues -- 4.57642 4.57946 4.59975 4.60262 4.67574 Alpha virt. eigenvalues -- 4.72331 4.72442 4.73195 4.73757 4.74801 Alpha virt. eigenvalues -- 4.80018 4.80881 4.81742 4.82510 5.01634 Alpha virt. eigenvalues -- 5.16342 5.16550 5.17094 5.17513 5.85771 Alpha virt. eigenvalues -- 6.21718 6.24894 6.34594 6.39116 6.43921 Alpha virt. eigenvalues -- 6.48011 6.78974 6.79934 23.47657 23.49277 Alpha virt. eigenvalues -- 23.51379 23.53415 23.70216 23.70333 23.70766 Alpha virt. eigenvalues -- 23.71057 23.71288 23.72077 23.72736 23.73248 Alpha virt. eigenvalues -- 23.84324 23.84523 23.85410 23.85721 23.85788 Alpha virt. eigenvalues -- 23.86044 23.86598 23.86745 23.87059 23.87611 Alpha virt. eigenvalues -- 23.87845 23.88473 23.88975 23.89091 23.89396 Alpha virt. eigenvalues -- 23.89871 23.91640 23.91868 23.92249 23.92381 Alpha virt. eigenvalues -- 23.92903 23.93059 23.93458 23.93606 23.95672 Alpha virt. eigenvalues -- 23.95847 23.97142 23.97327 23.99679 24.00078 Alpha virt. eigenvalues -- 24.01631 24.02303 24.03727 24.04080 24.05811 Alpha virt. eigenvalues -- 24.06512 43.90645 47.84431 47.85174 223.65248 Alpha virt. eigenvalues -- 223.70584 223.95860 242.35300 242.39028 242.47768 Alpha virt. eigenvalues -- 242.51592 242.54467 242.59762 842.97081 900.65202 Alpha virt. eigenvalues -- 900.66135 Beta occ. eigenvalues -- -423.98583-423.98557-396.91656 -53.27774 -53.27742 Beta occ. eigenvalues -- -49.22839 -47.70356 -47.70322 -47.70321 -47.70289 Beta occ. eigenvalues -- -47.70228 -47.70200 -43.88364 -43.88317 -43.88237 Beta occ. eigenvalues -- -9.91545 -9.91259 -9.91195 -9.91065 -9.90930 Beta occ. eigenvalues -- -9.90909 -9.90857 -9.90854 -9.90791 -9.90740 Beta occ. eigenvalues -- -9.90721 -9.90701 -9.90643 -9.90599 -9.90494 Beta occ. eigenvalues -- -9.90473 -9.90346 -9.90170 -9.90119 -9.89934 Beta occ. eigenvalues -- -9.89828 -9.89811 -9.89650 -9.89565 -9.89471 Beta occ. eigenvalues -- -9.89461 -9.89421 -9.89416 -9.89245 -9.89242 Beta occ. eigenvalues -- -9.89220 -9.89185 -9.88966 -9.88865 -9.88700 Beta occ. eigenvalues -- -9.88668 -9.88653 -9.88567 -9.88520 -9.88509 Beta occ. eigenvalues -- -9.88382 -9.88311 -9.88180 -9.88140 -9.88100 Beta occ. eigenvalues -- -9.87917 -9.87831 -9.87757 -6.74895 -6.74862 Beta occ. eigenvalues -- -5.96870 -4.85941 -4.85898 -4.85869 -4.85838 Beta occ. eigenvalues -- -4.85546 -4.85524 -4.19201 -4.19009 -4.18829 Beta occ. eigenvalues -- -1.52935 -1.52909 -1.52896 -1.52869 -1.52685 Beta occ. eigenvalues -- -1.52650 -1.52590 -1.52569 -1.52523 -1.52499 Beta occ. eigenvalues -- -1.09188 -1.09120 -1.08860 -1.08782 -1.08732 Beta occ. eigenvalues -- -0.78683 -0.78500 -0.78230 -0.78020 -0.73954 Beta occ. eigenvalues -- -0.73835 -0.73770 -0.73627 -0.71475 -0.71313 Beta occ. eigenvalues -- -0.71276 -0.71118 -0.67433 -0.67241 -0.66346 Beta occ. eigenvalues -- -0.66121 -0.65321 -0.65264 -0.65108 -0.65058 Beta occ. eigenvalues -- -0.61857 -0.61744 -0.61618 -0.61462 -0.61270 Beta occ. eigenvalues -- -0.61205 -0.61044 -0.61005 -0.57485 -0.56987 Beta occ. eigenvalues -- -0.56494 -0.56299 -0.56257 -0.56043 -0.54267 Beta occ. eigenvalues -- -0.54045 -0.53336 -0.53107 -0.52173 -0.52011 Beta occ. eigenvalues -- -0.50088 -0.49261 -0.48138 -0.48000 -0.47957 Beta occ. eigenvalues -- -0.47737 -0.44785 -0.44582 -0.44244 -0.43508 Beta occ. eigenvalues -- -0.43302 -0.43044 -0.42657 -0.42484 -0.40014 Beta occ. eigenvalues -- -0.39911 -0.39813 -0.39629 -0.39570 -0.39161 Beta occ. eigenvalues -- -0.39043 -0.38971 -0.38873 -0.38749 -0.38659 Beta occ. eigenvalues -- -0.38521 -0.38180 -0.37778 -0.37734 -0.37350 Beta occ. eigenvalues -- -0.37237 -0.36905 -0.36673 -0.36240 -0.36011 Beta occ. eigenvalues -- -0.35904 -0.35774 -0.35571 -0.35537 -0.35393 Beta occ. eigenvalues -- -0.35166 -0.34635 -0.34479 -0.34340 -0.34140 Beta occ. eigenvalues -- -0.33960 -0.33899 -0.33765 -0.33641 -0.33539 Beta occ. eigenvalues -- -0.33340 -0.33082 -0.32900 -0.32651 -0.32482 Beta occ. eigenvalues -- -0.31700 -0.31602 -0.31431 -0.31360 -0.31168 Beta occ. eigenvalues -- -0.30903 -0.30876 -0.30443 -0.30304 -0.30192 Beta occ. eigenvalues -- -0.29990 -0.29827 -0.29665 -0.29536 -0.29427 Beta occ. eigenvalues -- -0.29403 -0.29099 -0.28958 -0.28924 -0.28627 Beta occ. eigenvalues -- -0.28463 -0.28130 -0.28049 -0.27874 -0.27514 Beta occ. eigenvalues -- -0.27413 -0.27363 -0.27119 -0.26505 -0.25989 Beta occ. eigenvalues -- -0.24323 -0.24089 -0.22220 -0.21511 -0.21159 Beta occ. eigenvalues -- -0.20975 -0.20754 -0.20731 -0.20615 -0.20456 Beta occ. eigenvalues -- -0.17708 Beta virt. eigenvalues -- -0.13650 -0.08363 -0.04184 -0.04012 -0.03752 Beta virt. eigenvalues -- -0.03514 -0.03371 -0.03129 -0.02899 -0.02336 Beta virt. eigenvalues -- -0.01526 0.00208 0.00978 0.01788 0.02147 Beta virt. eigenvalues -- 0.02419 0.02588 0.03330 0.03795 0.03901 Beta virt. eigenvalues -- 0.04243 0.04514 0.04875 0.04983 0.05235 Beta virt. eigenvalues -- 0.05314 0.06014 0.06275 0.06614 0.06738 Beta virt. eigenvalues -- 0.06848 0.07254 0.07352 0.07545 0.07695 Beta virt. eigenvalues -- 0.07907 0.08149 0.08205 0.08380 0.08531 Beta virt. eigenvalues -- 0.08623 0.08863 0.09429 0.09515 0.09876 Beta virt. eigenvalues -- 0.09932 0.10170 0.10245 0.10497 0.10837 Beta virt. eigenvalues -- 0.11005 0.11054 0.11115 0.11302 0.11492 Beta virt. eigenvalues -- 0.11618 0.11733 0.12019 0.12395 0.12466 Beta virt. eigenvalues -- 0.12706 0.12857 0.13060 0.13252 0.13355 Beta virt. eigenvalues -- 0.13482 0.13690 0.13742 0.14042 0.14088 Beta virt. eigenvalues -- 0.14337 0.14476 0.14558 0.14838 0.14905 Beta virt. eigenvalues -- 0.14984 0.15183 0.15336 0.15577 0.15714 Beta virt. eigenvalues -- 0.15911 0.16207 0.16260 0.16435 0.16635 Beta virt. eigenvalues -- 0.16680 0.16996 0.17090 0.17127 0.17617 Beta virt. eigenvalues -- 0.17966 0.18045 0.18321 0.18436 0.18729 Beta virt. eigenvalues -- 0.19117 0.19368 0.19556 0.19773 0.20024 Beta virt. eigenvalues -- 0.20413 0.20870 0.21173 0.21292 0.21423 Beta virt. eigenvalues -- 0.21627 0.21652 0.22040 0.22189 0.22347 Beta virt. eigenvalues -- 0.22505 0.22857 0.23160 0.23180 0.23449 Beta virt. eigenvalues -- 0.23536 0.23564 0.23898 0.24079 0.24257 Beta virt. eigenvalues -- 0.24471 0.24593 0.24884 0.25185 0.25426 Beta virt. eigenvalues -- 0.25635 0.25744 0.25850 0.25947 0.26262 Beta virt. eigenvalues -- 0.26579 0.26843 0.27034 0.27338 0.27506 Beta virt. eigenvalues -- 0.27774 0.28055 0.28242 0.28361 0.28671 Beta virt. eigenvalues -- 0.28934 0.29352 0.29533 0.29697 0.30051 Beta virt. eigenvalues -- 0.30234 0.30403 0.30675 0.31156 0.31277 Beta virt. eigenvalues -- 0.31423 0.31600 0.31883 0.32262 0.32383 Beta virt. eigenvalues -- 0.32951 0.33014 0.33182 0.33267 0.33483 Beta virt. eigenvalues -- 0.33689 0.33913 0.34273 0.34589 0.34633 Beta virt. eigenvalues -- 0.34689 0.35088 0.35417 0.35660 0.35731 Beta virt. eigenvalues -- 0.36043 0.36193 0.36678 0.36807 0.37047 Beta virt. eigenvalues -- 0.37087 0.37564 0.38017 0.38148 0.38450 Beta virt. eigenvalues -- 0.38532 0.38781 0.39207 0.39414 0.39575 Beta virt. eigenvalues -- 0.39764 0.39855 0.40123 0.40228 0.40464 Beta virt. eigenvalues -- 0.40536 0.40853 0.40969 0.41586 0.41695 Beta virt. eigenvalues -- 0.41917 0.42048 0.42308 0.42559 0.42634 Beta virt. eigenvalues -- 0.43018 0.43200 0.43424 0.43745 0.43959 Beta virt. eigenvalues -- 0.44238 0.44289 0.44338 0.44897 0.44925 Beta virt. eigenvalues -- 0.45085 0.45404 0.45454 0.45839 0.46153 Beta virt. eigenvalues -- 0.46239 0.46544 0.46657 0.46923 0.47217 Beta virt. eigenvalues -- 0.47322 0.47607 0.47743 0.47885 0.48069 Beta virt. eigenvalues -- 0.48204 0.48378 0.48453 0.48503 0.48953 Beta virt. eigenvalues -- 0.49209 0.49271 0.49632 0.49771 0.49881 Beta virt. eigenvalues -- 0.50182 0.50288 0.50395 0.50559 0.50755 Beta virt. eigenvalues -- 0.50889 0.51021 0.51203 0.51251 0.51406 Beta virt. eigenvalues -- 0.51604 0.51831 0.52070 0.52230 0.52287 Beta virt. eigenvalues -- 0.52605 0.52744 0.52877 0.52999 0.53093 Beta virt. eigenvalues -- 0.53184 0.53336 0.53564 0.53660 0.53754 Beta virt. eigenvalues -- 0.53952 0.54184 0.54219 0.54435 0.54616 Beta virt. eigenvalues -- 0.54725 0.54900 0.54998 0.55249 0.55540 Beta virt. eigenvalues -- 0.55703 0.55817 0.55955 0.56214 0.56369 Beta virt. eigenvalues -- 0.56615 0.56796 0.56819 0.56976 0.57098 Beta virt. eigenvalues -- 0.57453 0.57640 0.57737 0.57895 0.57947 Beta virt. eigenvalues -- 0.58046 0.58190 0.58371 0.58427 0.58655 Beta virt. eigenvalues -- 0.58734 0.58834 0.59013 0.59269 0.59464 Beta virt. eigenvalues -- 0.59809 0.59885 0.60057 0.60302 0.60464 Beta virt. eigenvalues -- 0.60566 0.60682 0.61011 0.61213 0.61484 Beta virt. eigenvalues -- 0.61490 0.62042 0.62297 0.62389 0.62545 Beta virt. eigenvalues -- 0.62869 0.62985 0.63250 0.63579 0.63649 Beta virt. eigenvalues -- 0.63803 0.64287 0.64438 0.64704 0.65037 Beta virt. eigenvalues -- 0.65306 0.65339 0.65519 0.65720 0.65985 Beta virt. eigenvalues -- 0.66447 0.66797 0.67094 0.67234 0.67628 Beta virt. eigenvalues -- 0.67876 0.68084 0.68758 0.69034 0.69235 Beta virt. eigenvalues -- 0.69348 0.69650 0.69865 0.70092 0.70350 Beta virt. eigenvalues -- 0.70490 0.70572 0.70859 0.71214 0.71414 Beta virt. eigenvalues -- 0.71531 0.71708 0.71869 0.72018 0.72122 Beta virt. eigenvalues -- 0.72284 0.72732 0.73113 0.73319 0.73570 Beta virt. eigenvalues -- 0.73947 0.74300 0.74456 0.74577 0.74916 Beta virt. eigenvalues -- 0.75238 0.75371 0.75377 0.75685 0.75775 Beta virt. eigenvalues -- 0.76223 0.76360 0.76414 0.76737 0.77090 Beta virt. eigenvalues -- 0.77308 0.77476 0.77941 0.78042 0.78089 Beta virt. eigenvalues -- 0.78481 0.78680 0.79117 0.79306 0.79309 Beta virt. eigenvalues -- 0.79383 0.80088 0.80145 0.80666 0.81009 Beta virt. eigenvalues -- 0.81336 0.81396 0.81579 0.81786 0.82007 Beta virt. eigenvalues -- 0.82606 0.82700 0.83078 0.83546 0.83649 Beta virt. eigenvalues -- 0.83661 0.84194 0.84512 0.84772 0.84914 Beta virt. eigenvalues -- 0.85154 0.85645 0.85847 0.86006 0.86582 Beta virt. eigenvalues -- 0.86937 0.87039 0.87176 0.87919 0.88110 Beta virt. eigenvalues -- 0.88360 0.88682 0.88914 0.89004 0.89413 Beta virt. eigenvalues -- 0.89584 0.89915 0.90582 0.90705 0.91175 Beta virt. eigenvalues -- 0.91318 0.91653 0.91783 0.91876 0.92155 Beta virt. eigenvalues -- 0.92515 0.92715 0.92759 0.93260 0.93495 Beta virt. eigenvalues -- 0.93688 0.93953 0.94306 0.94522 0.95060 Beta virt. eigenvalues -- 0.95200 0.95638 0.95897 0.96093 0.96530 Beta virt. eigenvalues -- 0.96812 0.97094 0.97160 0.97690 0.98268 Beta virt. eigenvalues -- 0.98651 0.98884 0.99279 0.99811 0.99902 Beta virt. eigenvalues -- 0.99996 1.00068 1.00379 1.00779 1.00892 Beta virt. eigenvalues -- 1.01025 1.01302 1.01547 1.01644 1.02051 Beta virt. eigenvalues -- 1.02326 1.02854 1.03005 1.03153 1.03373 Beta virt. eigenvalues -- 1.03932 1.04085 1.04280 1.04717 1.05060 Beta virt. eigenvalues -- 1.05492 1.05671 1.05992 1.06220 1.06304 Beta virt. eigenvalues -- 1.06590 1.06950 1.07313 1.07444 1.07851 Beta virt. eigenvalues -- 1.08099 1.08410 1.08453 1.08755 1.08903 Beta virt. eigenvalues -- 1.09231 1.09530 1.09541 1.09977 1.10243 Beta virt. eigenvalues -- 1.10552 1.10933 1.11268 1.11591 1.11804 Beta virt. eigenvalues -- 1.11914 1.12276 1.12420 1.12517 1.13129 Beta virt. eigenvalues -- 1.13258 1.13497 1.13628 1.13834 1.13993 Beta virt. eigenvalues -- 1.14065 1.14662 1.14997 1.15205 1.15483 Beta virt. eigenvalues -- 1.15626 1.15787 1.16080 1.16433 1.16541 Beta virt. eigenvalues -- 1.16626 1.16856 1.17249 1.17329 1.17409 Beta virt. eigenvalues -- 1.17579 1.17796 1.17942 1.18388 1.18409 Beta virt. eigenvalues -- 1.18478 1.19008 1.19213 1.19433 1.19729 Beta virt. eigenvalues -- 1.20271 1.20568 1.20964 1.21048 1.21165 Beta virt. eigenvalues -- 1.21272 1.21855 1.22152 1.22273 1.22349 Beta virt. eigenvalues -- 1.22691 1.22826 1.23104 1.23502 1.23961 Beta virt. eigenvalues -- 1.24053 1.24345 1.24567 1.24721 1.24889 Beta virt. eigenvalues -- 1.25306 1.25420 1.25659 1.25823 1.26381 Beta virt. eigenvalues -- 1.26495 1.26720 1.26959 1.27168 1.27523 Beta virt. eigenvalues -- 1.27745 1.28142 1.28670 1.28777 1.28889 Beta virt. eigenvalues -- 1.29250 1.29332 1.29578 1.29650 1.30322 Beta virt. eigenvalues -- 1.30647 1.31077 1.31473 1.31630 1.31865 Beta virt. eigenvalues -- 1.32178 1.32704 1.32781 1.32831 1.33284 Beta virt. eigenvalues -- 1.33769 1.33952 1.34177 1.34258 1.34573 Beta virt. eigenvalues -- 1.34699 1.35314 1.35513 1.35811 1.36035 Beta virt. eigenvalues -- 1.36509 1.36942 1.37151 1.37532 1.37914 Beta virt. eigenvalues -- 1.38383 1.38707 1.39046 1.39146 1.39525 Beta virt. eigenvalues -- 1.40102 1.40119 1.40848 1.40892 1.41336 Beta virt. eigenvalues -- 1.41628 1.41844 1.42325 1.42550 1.42622 Beta virt. eigenvalues -- 1.42984 1.43106 1.43577 1.43876 1.44018 Beta virt. eigenvalues -- 1.44109 1.44539 1.44655 1.44766 1.45239 Beta virt. eigenvalues -- 1.45710 1.45943 1.46097 1.46410 1.46858 Beta virt. eigenvalues -- 1.46895 1.47170 1.47651 1.47978 1.48200 Beta virt. eigenvalues -- 1.48822 1.48893 1.49144 1.49613 1.49936 Beta virt. eigenvalues -- 1.50215 1.50573 1.50844 1.51004 1.51340 Beta virt. eigenvalues -- 1.51629 1.52111 1.52212 1.52524 1.53005 Beta virt. eigenvalues -- 1.53595 1.53749 1.54350 1.54524 1.54896 Beta virt. eigenvalues -- 1.55200 1.55794 1.55990 1.56433 1.56758 Beta virt. eigenvalues -- 1.57253 1.57418 1.58022 1.58595 1.59060 Beta virt. eigenvalues -- 1.59398 1.59638 1.60297 1.60439 1.61116 Beta virt. eigenvalues -- 1.61806 1.62582 1.62947 1.63298 1.63936 Beta virt. eigenvalues -- 1.64483 1.65530 1.66070 1.66818 1.67201 Beta virt. eigenvalues -- 1.67663 1.67864 1.67953 1.68145 1.68439 Beta virt. eigenvalues -- 1.68613 1.69147 1.69971 1.70618 1.70804 Beta virt. eigenvalues -- 1.71711 1.71765 1.72974 1.73434 1.73907 Beta virt. eigenvalues -- 1.74145 1.74834 1.75487 1.75622 1.76215 Beta virt. eigenvalues -- 1.76572 1.76682 1.76849 1.77212 1.77587 Beta virt. eigenvalues -- 1.77852 1.78020 1.78679 1.78786 1.78980 Beta virt. eigenvalues -- 1.79249 1.79767 1.80319 1.81118 1.81704 Beta virt. eigenvalues -- 1.82114 1.82466 1.82655 1.83162 1.83374 Beta virt. eigenvalues -- 1.83626 1.83803 1.84372 1.84515 1.84717 Beta virt. eigenvalues -- 1.84989 1.85582 1.85913 1.86130 1.86274 Beta virt. eigenvalues -- 1.86685 1.86902 1.87533 1.87649 1.88012 Beta virt. eigenvalues -- 1.88170 1.88617 1.88821 1.89140 1.89525 Beta virt. eigenvalues -- 1.89934 1.90282 1.90651 1.91143 1.91295 Beta virt. eigenvalues -- 1.91726 1.91860 1.92824 1.93287 1.93861 Beta virt. eigenvalues -- 1.94139 1.94779 1.94953 1.95181 1.95475 Beta virt. eigenvalues -- 1.95882 1.98465 1.99691 2.00880 2.02278 Beta virt. eigenvalues -- 2.03759 2.04233 2.04466 2.04823 2.05392 Beta virt. eigenvalues -- 2.05500 2.05796 2.06038 2.06354 2.06586 Beta virt. eigenvalues -- 2.07186 2.07438 2.07700 2.07846 2.08327 Beta virt. eigenvalues -- 2.08722 2.09968 2.10161 2.10593 2.11009 Beta virt. eigenvalues -- 2.11425 2.11998 2.12541 2.12592 2.13292 Beta virt. eigenvalues -- 2.14152 2.14290 2.14579 2.14845 2.15170 Beta virt. eigenvalues -- 2.15333 2.15423 2.15638 2.15945 2.16411 Beta virt. eigenvalues -- 2.16783 2.17084 2.17239 2.17627 2.17952 Beta virt. eigenvalues -- 2.18216 2.18458 2.18712 2.19052 2.19478 Beta virt. eigenvalues -- 2.19930 2.20234 2.20505 2.20638 2.20745 Beta virt. eigenvalues -- 2.20999 2.21519 2.21610 2.22187 2.22804 Beta virt. eigenvalues -- 2.23250 2.23474 2.23958 2.24453 2.24768 Beta virt. eigenvalues -- 2.25172 2.25339 2.25689 2.25927 2.26324 Beta virt. eigenvalues -- 2.26632 2.27011 2.27215 2.27538 2.27900 Beta virt. eigenvalues -- 2.28047 2.28148 2.28214 2.28391 2.28646 Beta virt. eigenvalues -- 2.28783 2.29208 2.29482 2.29908 2.30420 Beta virt. eigenvalues -- 2.30525 2.30733 2.31047 2.31297 2.32038 Beta virt. eigenvalues -- 2.32525 2.33138 2.33364 2.33670 2.34125 Beta virt. eigenvalues -- 2.34465 2.35054 2.35418 2.36045 2.36373 Beta virt. eigenvalues -- 2.36547 2.37183 2.37268 2.37567 2.38211 Beta virt. eigenvalues -- 2.38829 2.39197 2.40128 2.40732 2.41251 Beta virt. eigenvalues -- 2.42062 2.42795 2.43644 2.43937 2.44375 Beta virt. eigenvalues -- 2.45383 2.46056 2.46231 2.46671 2.47439 Beta virt. eigenvalues -- 2.48147 2.49440 2.50219 2.50524 2.51305 Beta virt. eigenvalues -- 2.52014 2.52135 2.52552 2.52863 2.53176 Beta virt. eigenvalues -- 2.53398 2.53951 2.54175 2.54683 2.55277 Beta virt. eigenvalues -- 2.55355 2.55712 2.55863 2.56168 2.56329 Beta virt. eigenvalues -- 2.56974 2.57285 2.57444 2.57689 2.57768 Beta virt. eigenvalues -- 2.59101 2.59214 2.59672 2.60170 2.60796 Beta virt. eigenvalues -- 2.60997 2.61238 2.61551 2.61894 2.62097 Beta virt. eigenvalues -- 2.62737 2.62800 2.63041 2.63523 2.63859 Beta virt. eigenvalues -- 2.64181 2.64306 2.64577 2.64959 2.65590 Beta virt. eigenvalues -- 2.65987 2.66941 2.67012 2.67111 2.67380 Beta virt. eigenvalues -- 2.68106 2.68344 2.68695 2.69172 2.69249 Beta virt. eigenvalues -- 2.70068 2.70636 2.71851 2.72425 2.72670 Beta virt. eigenvalues -- 2.73050 2.73473 2.73675 2.74568 2.75682 Beta virt. eigenvalues -- 2.76380 2.76574 2.77323 2.77445 2.77851 Beta virt. eigenvalues -- 2.78177 2.78564 2.78859 2.78973 2.79118 Beta virt. eigenvalues -- 2.79412 2.79950 2.80237 2.80493 2.81162 Beta virt. eigenvalues -- 2.81664 2.81892 2.82834 2.82922 2.83225 Beta virt. eigenvalues -- 2.83940 2.85124 2.85742 2.86716 2.87642 Beta virt. eigenvalues -- 2.88437 2.89249 2.90251 2.90633 2.92000 Beta virt. eigenvalues -- 2.92646 2.92752 2.93100 2.93748 2.94258 Beta virt. eigenvalues -- 2.94746 2.95079 2.96047 2.96319 2.96753 Beta virt. eigenvalues -- 2.97318 2.97493 2.98540 2.99167 2.99428 Beta virt. eigenvalues -- 2.99833 3.00633 3.00992 3.01292 3.01433 Beta virt. eigenvalues -- 3.01928 3.02083 3.03351 3.03930 3.04174 Beta virt. eigenvalues -- 3.06067 3.06823 3.06960 3.07878 3.08000 Beta virt. eigenvalues -- 3.08317 3.08528 3.08707 3.09081 3.09437 Beta virt. eigenvalues -- 3.10092 3.10380 3.10630 3.10788 3.10954 Beta virt. eigenvalues -- 3.11638 3.12333 3.12727 3.13137 3.13527 Beta virt. eigenvalues -- 3.13806 3.13925 3.14161 3.14679 3.15041 Beta virt. eigenvalues -- 3.15370 3.15523 3.16179 3.16602 3.16778 Beta virt. eigenvalues -- 3.17102 3.17329 3.17670 3.17904 3.18074 Beta virt. eigenvalues -- 3.18395 3.18612 3.19734 3.20071 3.20426 Beta virt. eigenvalues -- 3.20597 3.20793 3.20920 3.21719 3.21838 Beta virt. eigenvalues -- 3.22246 3.22418 3.22455 3.22967 3.23129 Beta virt. eigenvalues -- 3.23382 3.23468 3.23605 3.23793 3.24295 Beta virt. eigenvalues -- 3.24333 3.24729 3.25205 3.25491 3.25963 Beta virt. eigenvalues -- 3.26078 3.26648 3.26833 3.27279 3.27598 Beta virt. eigenvalues -- 3.27906 3.28354 3.28588 3.28632 3.29495 Beta virt. eigenvalues -- 3.29991 3.30422 3.30832 3.30944 3.31352 Beta virt. eigenvalues -- 3.32028 3.32368 3.32569 3.33337 3.34669 Beta virt. eigenvalues -- 3.35400 3.35763 3.36113 3.36364 3.36606 Beta virt. eigenvalues -- 3.37033 3.37421 3.37699 3.37860 3.38333 Beta virt. eigenvalues -- 3.38832 3.38986 3.39110 3.39655 3.39777 Beta virt. eigenvalues -- 3.40116 3.40876 3.40966 3.41106 3.41561 Beta virt. eigenvalues -- 3.41639 3.42140 3.42374 3.42512 3.42932 Beta virt. eigenvalues -- 3.43133 3.43328 3.43583 3.43621 3.43834 Beta virt. eigenvalues -- 3.44180 3.44484 3.44588 3.44809 3.45184 Beta virt. eigenvalues -- 3.45270 3.45523 3.45708 3.45990 3.46369 Beta virt. eigenvalues -- 3.46571 3.46899 3.47137 3.47323 3.47744 Beta virt. eigenvalues -- 3.47977 3.48162 3.48323 3.48478 3.48900 Beta virt. eigenvalues -- 3.49110 3.49278 3.49491 3.49718 3.50140 Beta virt. eigenvalues -- 3.50426 3.50569 3.51152 3.51360 3.51582 Beta virt. eigenvalues -- 3.51728 3.52114 3.52240 3.52502 3.52691 Beta virt. eigenvalues -- 3.52865 3.53136 3.53243 3.53451 3.53911 Beta virt. eigenvalues -- 3.54246 3.54574 3.54741 3.55035 3.55592 Beta virt. eigenvalues -- 3.55871 3.56056 3.56360 3.56572 3.56907 Beta virt. eigenvalues -- 3.56982 3.57351 3.57423 3.57688 3.58071 Beta virt. eigenvalues -- 3.58475 3.58643 3.58957 3.59262 3.59328 Beta virt. eigenvalues -- 3.59802 3.60008 3.60097 3.60354 3.60632 Beta virt. eigenvalues -- 3.60821 3.61444 3.61589 3.61979 3.62108 Beta virt. eigenvalues -- 3.62374 3.62868 3.63080 3.63271 3.63438 Beta virt. eigenvalues -- 3.63619 3.63715 3.64044 3.64738 3.64985 Beta virt. eigenvalues -- 3.65275 3.65458 3.65719 3.65963 3.66637 Beta virt. eigenvalues -- 3.67073 3.67178 3.67274 3.67614 3.68054 Beta virt. eigenvalues -- 3.68360 3.68385 3.68741 3.68999 3.69095 Beta virt. eigenvalues -- 3.69295 3.69660 3.70033 3.70369 3.70618 Beta virt. eigenvalues -- 3.70736 3.71179 3.71909 3.72008 3.72318 Beta virt. eigenvalues -- 3.72482 3.72915 3.73621 3.74175 3.74479 Beta virt. eigenvalues -- 3.75069 3.75727 3.77278 3.77969 3.78299 Beta virt. eigenvalues -- 3.78477 3.78599 3.78933 3.79386 3.79788 Beta virt. eigenvalues -- 3.80912 3.81150 3.81348 3.81748 3.82344 Beta virt. eigenvalues -- 3.83098 3.83508 3.83999 3.84302 3.84544 Beta virt. eigenvalues -- 3.85094 3.85426 3.86147 3.86446 3.86597 Beta virt. eigenvalues -- 3.87275 3.87405 3.88375 3.88810 3.89312 Beta virt. eigenvalues -- 3.89842 3.90013 3.90974 3.91019 3.91596 Beta virt. eigenvalues -- 3.92277 3.92980 3.93232 3.95740 3.96516 Beta virt. eigenvalues -- 3.97421 3.97795 3.99161 4.00279 4.00479 Beta virt. eigenvalues -- 4.00704 4.01775 4.02150 4.02292 4.02935 Beta virt. eigenvalues -- 4.03451 4.03639 4.03890 4.04609 4.05638 Beta virt. eigenvalues -- 4.05868 4.06529 4.07568 4.08120 4.08135 Beta virt. eigenvalues -- 4.10103 4.12040 4.12105 4.12383 4.12418 Beta virt. eigenvalues -- 4.12574 4.12687 4.12826 4.13020 4.13219 Beta virt. eigenvalues -- 4.13637 4.13981 4.14390 4.14496 4.14914 Beta virt. eigenvalues -- 4.15120 4.15537 4.15839 4.16058 4.16326 Beta virt. eigenvalues -- 4.16708 4.17228 4.17380 4.17852 4.18280 Beta virt. eigenvalues -- 4.18572 4.18721 4.19501 4.19939 4.20016 Beta virt. eigenvalues -- 4.20458 4.21115 4.21527 4.22694 4.23178 Beta virt. eigenvalues -- 4.23972 4.24419 4.25028 4.25882 4.26102 Beta virt. eigenvalues -- 4.26298 4.28151 4.28747 4.28896 4.29160 Beta virt. eigenvalues -- 4.31146 4.31220 4.32553 4.35404 4.36088 Beta virt. eigenvalues -- 4.36876 4.37481 4.38808 4.38993 4.39392 Beta virt. eigenvalues -- 4.39947 4.40274 4.40554 4.40914 4.41103 Beta virt. eigenvalues -- 4.41207 4.41723 4.43029 4.43760 4.46889 Beta virt. eigenvalues -- 4.47258 4.48020 4.48473 4.52523 4.52791 Beta virt. eigenvalues -- 4.53212 4.53528 4.57719 4.58008 4.60059 Beta virt. eigenvalues -- 4.60366 4.68995 4.72468 4.72623 4.73537 Beta virt. eigenvalues -- 4.74148 4.75629 4.80065 4.80949 4.81795 Beta virt. eigenvalues -- 4.82554 5.02359 5.16383 5.16602 5.17152 Beta virt. eigenvalues -- 5.17560 5.86554 6.22369 6.25493 6.34869 Beta virt. eigenvalues -- 6.39353 6.44175 6.48265 6.79176 6.80137 Beta virt. eigenvalues -- 23.47667 23.49288 23.51391 23.53426 23.70229 Beta virt. eigenvalues -- 23.70344 23.70779 23.71072 23.71303 23.72091 Beta virt. eigenvalues -- 23.72749 23.73260 23.84328 23.84528 23.85413 Beta virt. eigenvalues -- 23.85726 23.85790 23.86052 23.86607 23.86754 Beta virt. eigenvalues -- 23.87071 23.87618 23.87849 23.88481 23.88983 Beta virt. eigenvalues -- 23.89100 23.89408 23.89883 23.91641 23.91871 Beta virt. eigenvalues -- 23.92260 23.92393 23.92909 23.93064 23.93471 Beta virt. eigenvalues -- 23.93617 23.95690 23.95863 23.97158 23.97343 Beta virt. eigenvalues -- 23.99686 24.00097 24.01644 24.02313 24.03737 Beta virt. eigenvalues -- 24.04091 24.05825 24.06525 43.90808 47.84486 Beta virt. eigenvalues -- 47.85230 223.65570 223.70867 223.96021 242.35431 Beta virt. eigenvalues -- 242.39150 242.47817 242.51635 242.54512 242.59809 Beta virt. eigenvalues -- 842.97294 900.65257 900.66189 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 As 0.292008 0.211817 2 As 0.286676 0.231565 3 Ge 0.089721 1.458907 4 C -0.531395 -0.018161 5 C 0.179005 0.014580 6 C -0.042369 -0.003545 7 H 0.042305 0.000397 8 C -0.078223 0.015277 9 H 0.041629 -0.000882 10 C -0.049024 -0.006334 11 H 0.043294 0.000250 12 C 0.174658 0.014380 13 C -0.141364 0.011752 14 H 0.098024 -0.004619 15 C -0.206153 0.000251 16 H 0.074751 0.001170 17 H 0.086308 0.000326 18 H 0.083326 0.000123 19 C -0.222980 0.006065 20 H 0.100399 -0.001279 21 H 0.090262 -0.000515 22 H 0.072054 0.000743 23 C -0.124494 0.000859 24 H 0.076432 -0.000406 25 C -0.230979 0.000066 26 H 0.070589 0.000551 27 H 0.074636 0.000198 28 H 0.127197 -0.000006 29 C -0.216279 0.001390 30 H 0.086894 -0.000102 31 H 0.079373 -0.000018 32 H 0.075980 0.000165 33 C -0.497338 -0.013757 34 C 0.210330 0.011677 35 C -0.066098 -0.004339 36 H 0.041955 0.000552 37 C -0.065895 0.016204 38 H 0.042229 -0.001050 39 C -0.110736 -0.005665 40 H 0.035414 0.000550 41 C 0.233432 0.017984 42 C -0.156074 0.000036 43 H 0.084141 -0.005120 44 C -0.216011 -0.000062 45 H 0.068753 -0.000041 46 H 0.073319 0.000121 47 H 0.116991 -0.000023 48 C -0.224239 0.008615 49 H 0.116137 -0.005987 50 H 0.079878 0.000188 51 H 0.070066 0.001011 52 C -0.166283 0.007470 53 H 0.069101 -0.002862 54 C -0.208797 0.002255 55 H 0.079938 0.000034 56 H 0.071584 0.000303 57 H 0.133474 -0.004413 58 C -0.229687 0.000711 59 H 0.088835 0.000025 60 H 0.084950 0.000059 61 H 0.081730 0.000656 62 C -0.529705 -0.012228 63 C 0.170583 0.013541 64 C -0.045013 -0.002659 65 H 0.039921 0.000431 66 C -0.080038 0.014165 67 H 0.040790 -0.000823 68 C -0.058174 -0.004971 69 H 0.042440 0.000476 70 C 0.185870 0.015781 71 C -0.112080 0.015376 72 H 0.076262 -0.015953 73 C -0.226265 -0.000649 74 H 0.071971 0.001287 75 H 0.107406 0.000501 76 H 0.083099 0.000128 77 C -0.239463 0.004851 78 H 0.097588 -0.005012 79 H 0.106080 -0.000502 80 H 0.069498 -0.000049 81 C -0.130742 0.002376 82 H 0.075338 -0.002106 83 C -0.472707 -0.021163 84 C 0.217464 0.017012 85 C -0.060870 -0.004193 86 H 0.041517 0.000599 87 C -0.080465 0.012775 88 H 0.040580 -0.000838 89 C -0.089550 -0.005342 90 H 0.037450 0.000303 91 C 0.193630 0.012908 92 C -0.174413 -0.003397 93 H 0.086987 -0.007672 94 C -0.215247 0.000703 95 H 0.068988 -0.000026 96 H 0.073079 0.000025 97 H 0.119730 -0.000075 98 C -0.219314 0.009137 99 H 0.111387 -0.000498 100 H 0.081141 0.000287 101 H 0.071537 0.001052 102 C -0.153008 0.004098 103 H 0.068350 -0.002399 104 C -0.217761 0.009574 105 H 0.078422 -0.000018 106 H 0.073427 0.000316 107 H 0.138254 -0.011129 108 C -0.234225 0.000835 109 H 0.088545 0.000168 110 H 0.084863 0.000079 111 H 0.081133 0.000622 112 C -0.226322 -0.000135 113 H 0.072054 0.000195 114 H 0.131925 -0.000044 115 H 0.069583 0.000625 116 C -0.215244 0.001421 117 H 0.086542 -0.000073 118 H 0.078318 -0.000019 119 H 0.075494 0.000224 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 As 0.292008 0.211817 2 As 0.286676 0.231565 3 Ge 0.089721 1.458907 4 C -0.531395 -0.018161 5 C 0.179005 0.014580 6 C -0.000064 -0.003148 8 C -0.036594 0.014395 10 C -0.005730 -0.006084 12 C 0.174658 0.014380 13 C -0.043340 0.007133 15 C 0.038231 0.001870 19 C 0.039736 0.005014 23 C -0.048062 0.000452 25 C 0.041442 0.000809 29 C 0.025967 0.001436 33 C -0.497338 -0.013757 34 C 0.210330 0.011677 35 C -0.024142 -0.003787 37 C -0.023666 0.015154 39 C -0.075322 -0.005115 41 C 0.233432 0.017984 42 C -0.071932 -0.005084 44 C 0.043052 -0.000005 48 C 0.041843 0.003827 52 C -0.097182 0.004608 54 C 0.076198 -0.001821 58 C 0.025829 0.001451 62 C -0.529705 -0.012228 63 C 0.170583 0.013541 64 C -0.005092 -0.002228 66 C -0.039248 0.013343 68 C -0.015734 -0.004495 70 C 0.185870 0.015781 71 C -0.035818 -0.000577 73 C 0.036211 0.001267 77 C 0.033703 -0.000712 81 C -0.055404 0.000270 83 C -0.472707 -0.021163 84 C 0.217464 0.017012 85 C -0.019353 -0.003594 87 C -0.039886 0.011937 89 C -0.052100 -0.005040 91 C 0.193630 0.012908 92 C -0.087426 -0.011069 94 C 0.046550 0.000627 98 C 0.044752 0.009978 102 C -0.084658 0.001698 104 C 0.072341 -0.001258 108 C 0.020315 0.001704 112 C 0.047239 0.000641 116 C 0.025110 0.001553 Electronic spatial extent (au): = 33712.4805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3107 Y= 0.0753 Z= -0.2126 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -345.2047 YY= -341.4989 ZZ= -349.2725 XY= 2.5163 XZ= -0.5928 YZ= -0.1494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1206 YY= 3.8265 ZZ= -3.9471 XY= 2.5163 XZ= -0.5928 YZ= -0.1494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7591 YYY= -12.4904 ZZZ= 37.8425 XYY= -1.4367 XXY= -18.7183 XXZ= 3.9847 XZZ= -1.4138 YZZ= -3.7690 YYZ= -13.6551 XYZ= 20.1192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26851.5655 YYYY= -12535.7259 ZZZZ= -6990.0572 XXXY= -237.3381 XXXZ= 6.7290 YYYX= 62.1669 YYYZ= -25.7578 ZZZX= 9.1079 ZZZY= -6.8326 XXYY= -6402.4464 XXZZ= -5712.1600 YYZZ= -3259.5207 XXYZ= 41.3364 YYXZ= -18.6700 ZZXY= 86.5988 N-N= 1.096549179159D+04 E-N=-4.193814831284D+04 KE= 8.403770682556D+03 Leave Link 601 at Sun Oct 8 10:52:13 2017, MaxMem= 2147483648 cpu: 14.4 (Enter /share/apps/Gaussian/g09/l9999.exe) 1\1\GINC-COMPUTE-1-15\FOpt\UB97D\6-311G(2d,p)/Auto\C48H68As2Ge1(3)\NKJ I\08-Oct-2017\0\\#p opt b97d/6-311g(2d,p)/auto\\dipp2as2ge_3t\\0,3\As, -1.9983179831,-0.1117501129,0.8169160762\As,1.8669569845,0.4957319436, 0.849778855\Ge,-0.0676287178,0.3860265746,-0.6992761174\C,-3.701786806 ,0.7536304443,0.197226903\C,-3.7283447558,1.9997216363,-0.4796400377\C ,-4.948785621,2.4660658325,-0.9908762027\H,-4.9628963293,3.4040530833, -1.5430373456\C,-6.135405761,1.7649672513,-0.7949859299\H,-7.071314872 ,2.1410234959,-1.2053578464\C,-6.1170304377,0.5986770225,-0.0358695315 \H,-7.0477294243,0.0730874414,0.1703480086\C,-4.9210583443,0.081658546 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 13 days 20 hours 11 minutes 25.0 seconds. File lengths (MBytes): RWF= 3406 Int= 0 D2E= 0 Chk= 672 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 8 10:52:19 2017.