Entering Gaussian System, Link 0=/share/apps/Gaussian/g09/g09 Initial command: /share/apps/Gaussian/g09/l1.exe "/state/partition1/Gau-147257.inp" -scrdir="/state/partition1/" Entering Link 1 = /share/apps/Gaussian/g09/l1.exe PID= 147258. 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 11-Oct-2017 ****************************************** %chk=as2sn_plan.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. -------------------------------- #p opt b97d/gen/auto pseudo=read -------------------------------- 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-42,82=7/1,2,3; 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 Wed Oct 11 23:14:43 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l101.exe) ---------- as2sn_plan ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.6055 -0.31711 -1.31779 C -3.90591 -1.67501 -1.62115 C -5.09754 -1.96233 -2.30167 H -5.32863 -2.99724 -2.546 C -5.99585 -0.9594 -2.65515 H -6.92205 -1.21048 -3.17002 C -5.70065 0.3668 -2.34835 H -6.39869 1.15436 -2.62655 C -4.50981 0.71223 -1.69848 C -4.24747 2.18687 -1.4192 H -3.21631 2.27635 -1.06313 C -5.17276 2.72011 -0.30897 H -5.03408 2.15836 0.62091 H -6.225 2.63741 -0.61536 H -4.95401 3.77792 -0.11014 C -4.35011 3.04799 -2.69238 H -3.68297 2.66898 -3.47716 H -4.06799 4.08468 -2.46275 H -5.37445 3.05912 -3.08769 C -3.01017 -2.85453 -1.2498 H -2.22273 -2.48499 -0.58532 C -3.76759 -3.96027 -0.48633 H -4.27295 -3.55791 0.39879 H -3.06012 -4.73511 -0.16113 H -4.52174 -4.44244 -1.12157 C -2.32408 -3.44086 -2.49945 H -1.73906 -2.67381 -3.02139 H -3.07384 -3.83889 -3.197 H -1.64849 -4.25961 -2.21354 C -2.46868 1.04995 1.37533 C -1.98313 2.34368 1.71596 C -2.5403 3.00133 2.82135 H -2.1819 3.99799 3.07055 C -3.53891 2.41773 3.5939 H -3.96678 2.95599 4.43821 C -3.9714 1.13138 3.28722 H -4.73265 0.65701 3.90313 C -3.44449 0.42044 2.20095 C -0.88632 3.08563 0.95617 H -0.51672 2.44243 0.15105 C 0.30678 3.39048 1.88667 H 0.72882 2.46567 2.29497 H -0.00104 4.0379 2.7187 H 1.09445 3.91135 1.32735 C -1.41005 4.3931 0.32631 H -2.24241 4.20805 -0.36179 H -0.60276 4.88626 -0.23109 H -1.75859 5.08577 1.10439 C -3.96479 -0.99687 1.98562 H -3.35228 -1.47028 1.21536 C -5.43292 -0.99351 1.51424 H -5.5561 -0.43658 0.58118 H -6.06999 -0.53527 2.28338 H -5.78201 -2.02201 1.35166 C -3.82555 -1.8571 3.2598 H -2.80541 -1.8224 3.65637 H -4.07567 -2.90136 3.02818 H -4.5132 -1.51476 4.04408 C 3.41623 0.44341 -1.31735 C 3.8171 1.73157 -1.77317 C 4.87578 1.83754 -2.68394 H 5.18551 2.82044 -3.03197 C 5.54648 0.70657 -3.14495 H 6.38075 0.80809 -3.83775 C 5.13125 -0.5539 -2.72625 H 5.63729 -1.44104 -3.1038 C 4.05947 -0.71194 -1.8354 C 3.64322 -2.13825 -1.49479 H 2.74049 -2.09499 -0.88644 C 4.72421 -2.85763 -0.66559 H 4.91975 -2.32169 0.26937 H 5.66134 -2.92639 -1.23555 H 4.3981 -3.87703 -0.41782 C 3.28666 -2.94266 -2.76137 H 2.50684 -2.43171 -3.3409 H 2.91664 -3.93829 -2.47941 H 4.16303 -3.07793 -3.40847 C 1.96234 3.32633 -2.34118 H 1.24949 2.49327 -2.41256 H 2.37858 3.50545 -3.34226 H 1.41311 4.2243 -2.02583 C 3.09003 3.00057 -1.3401 H 2.60904 2.78835 -0.37846 C 4.00866 4.21702 -1.13136 H 4.8435 3.97149 -0.4622 H 3.43312 5.03924 -0.68465 H 4.4249 4.58503 -2.07885 C 2.24923 -2.13044 1.80802 C 2.90767 -2.87091 2.8009 H 2.51064 -3.84371 3.08337 C 4.06034 -2.39821 3.41972 H 4.56539 -2.99864 4.17479 C 4.55424 -1.14602 3.06665 H 5.45179 -0.76384 3.5494 C 3.91466 -0.35215 2.10626 C 4.52115 1.0236 1.82822 H 3.84603 1.56889 1.16153 C 5.88197 0.9015 1.11602 H 5.78142 0.35772 0.1706 H 6.60234 0.36947 1.75333 H 6.28721 1.89972 0.90029 C 4.63779 1.86815 3.11274 H 3.66244 1.96618 3.60658 H 5.00651 2.87305 2.86493 H 5.33994 1.41832 3.82737 C 1.00038 -2.75135 1.20079 H 0.76952 -2.20469 0.27359 C 1.17023 -4.22537 0.79079 H 2.04913 -4.35401 0.14794 H 0.28054 -4.5573 0.23934 H 1.28384 -4.8794 1.6653 C -0.20635 -2.56603 2.13301 H -0.404 -1.50296 2.31404 H -0.01448 -3.05263 3.09921 H -1.10742 -3.01237 1.69552 As -1.93136 0.20009 -0.35355 As 1.97794 0.37367 0.07061 C 2.75851 -0.85616 1.44109 Sn 0.11076 -0.58125 -1.56566 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= 12 12 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 1 0 1 0 1 0 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= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 12 1 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 1 0 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 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 1 1 12 1 1 1 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 1 1 1 0 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 12 1 12 1 12 12 1 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 1 0 1 0 1 0 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= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 12 1 12 1 1 1 12 12 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 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 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 1 12 1 12 12 1 12 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 0 1 0 0 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 1 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 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 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 1 12 1 1 1 75 75 12 118 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 74.9215955 74.9215955 12.0000000 117.9018000 NucSpn= 1 0 1 1 1 3 3 0 0 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 31.4000000 31.4000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 1.4394700 1.4394700 0.0000000 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 33.0000000 33.0000000 6.0000000 50.0000000 Leave Link 101 at Wed Oct 11 23:14:44 2017, MaxMem= 2147483648 cpu: 3.4 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 estimate D2E/DX2 ! ! R2 R(1,9) 1.4221 estimate D2E/DX2 ! ! R3 R(1,116) 2.0 estimate D2E/DX2 ! ! R4 R(2,3) 1.402 estimate D2E/DX2 ! ! R5 R(2,20) 1.5269 estimate D2E/DX2 ! ! R6 R(3,4) 1.0882 estimate D2E/DX2 ! ! R7 R(3,5) 1.392 estimate D2E/DX2 ! ! R8 R(5,6) 1.089 estimate D2E/DX2 ! ! R9 R(5,7) 1.3929 estimate D2E/DX2 ! ! R10 R(7,8) 1.0885 estimate D2E/DX2 ! ! R11 R(7,9) 1.3999 estimate D2E/DX2 ! ! R12 R(9,10) 1.5236 estimate D2E/DX2 ! ! R13 R(10,11) 1.0946 estimate D2E/DX2 ! ! R14 R(10,12) 1.5405 estimate D2E/DX2 ! ! R15 R(10,16) 1.5405 estimate D2E/DX2 ! ! R16 R(12,13) 1.0952 estimate D2E/DX2 ! ! R17 R(12,14) 1.0991 estimate D2E/DX2 ! ! R18 R(12,15) 1.0983 estimate D2E/DX2 ! ! R19 R(16,17) 1.0975 estimate D2E/DX2 ! ! R20 R(16,18) 1.0987 estimate D2E/DX2 ! ! R21 R(16,19) 1.098 estimate D2E/DX2 ! ! R22 R(20,21) 1.0946 estimate D2E/DX2 ! ! R23 R(20,22) 1.5425 estimate D2E/DX2 ! ! R24 R(20,26) 1.5415 estimate D2E/DX2 ! ! R25 R(22,23) 1.0958 estimate D2E/DX2 ! ! R26 R(22,24) 1.0985 estimate D2E/DX2 ! ! R27 R(22,25) 1.0976 estimate D2E/DX2 ! ! R28 R(26,27) 1.0968 estimate D2E/DX2 ! ! R29 R(26,28) 1.0987 estimate D2E/DX2 ! ! R30 R(26,29) 1.0993 estimate D2E/DX2 ! ! R31 R(30,31) 1.4232 estimate D2E/DX2 ! ! R32 R(30,38) 1.4248 estimate D2E/DX2 ! ! R33 R(30,116) 2.0 estimate D2E/DX2 ! ! R34 R(31,32) 1.4017 estimate D2E/DX2 ! ! R35 R(31,39) 1.5267 estimate D2E/DX2 ! ! R36 R(32,33) 1.0881 estimate D2E/DX2 ! ! R37 R(32,34) 1.3909 estimate D2E/DX2 ! ! R38 R(34,35) 1.0889 estimate D2E/DX2 ! ! R39 R(34,36) 1.3913 estimate D2E/DX2 ! ! R40 R(36,37) 1.0881 estimate D2E/DX2 ! ! R41 R(36,38) 1.4011 estimate D2E/DX2 ! ! R42 R(38,49) 1.5251 estimate D2E/DX2 ! ! R43 R(39,40) 1.0948 estimate D2E/DX2 ! ! R44 R(39,41) 1.5435 estimate D2E/DX2 ! ! R45 R(39,45) 1.5429 estimate D2E/DX2 ! ! R46 R(41,42) 1.0955 estimate D2E/DX2 ! ! R47 R(41,43) 1.0983 estimate D2E/DX2 ! ! R48 R(41,44) 1.0975 estimate D2E/DX2 ! ! R49 R(45,46) 1.0957 estimate D2E/DX2 ! ! R50 R(45,47) 1.098 estimate D2E/DX2 ! ! R51 R(45,48) 1.0985 estimate D2E/DX2 ! ! R52 R(49,50) 1.0921 estimate D2E/DX2 ! ! R53 R(49,51) 1.542 estimate D2E/DX2 ! ! R54 R(49,55) 1.5437 estimate D2E/DX2 ! ! R55 R(51,52) 1.0936 estimate D2E/DX2 ! ! R56 R(51,53) 1.0988 estimate D2E/DX2 ! ! R57 R(51,54) 1.0982 estimate D2E/DX2 ! ! R58 R(55,56) 1.0951 estimate D2E/DX2 ! ! R59 R(55,57) 1.0985 estimate D2E/DX2 ! ! R60 R(55,58) 1.0978 estimate D2E/DX2 ! ! R61 R(59,60) 1.424 estimate D2E/DX2 ! ! R62 R(59,67) 1.4202 estimate D2E/DX2 ! ! R63 R(59,117) 2.0 estimate D2E/DX2 ! ! R64 R(60,61) 1.4006 estimate D2E/DX2 ! ! R65 R(60,82) 1.5253 estimate D2E/DX2 ! ! R66 R(61,62) 1.0877 estimate D2E/DX2 ! ! R67 R(61,63) 1.3934 estimate D2E/DX2 ! ! R68 R(63,64) 1.0892 estimate D2E/DX2 ! ! R69 R(63,65) 1.3916 estimate D2E/DX2 ! ! R70 R(65,66) 1.0889 estimate D2E/DX2 ! ! R71 R(65,67) 1.4026 estimate D2E/DX2 ! ! R72 R(67,68) 1.5244 estimate D2E/DX2 ! ! R73 R(68,69) 1.0894 estimate D2E/DX2 ! ! R74 R(68,70) 1.5407 estimate D2E/DX2 ! ! R75 R(68,74) 1.5422 estimate D2E/DX2 ! ! R76 R(70,71) 1.0953 estimate D2E/DX2 ! ! R77 R(70,72) 1.099 estimate D2E/DX2 ! ! R78 R(70,73) 1.0986 estimate D2E/DX2 ! ! R79 R(74,75) 1.0977 estimate D2E/DX2 ! ! R80 R(74,76) 1.099 estimate D2E/DX2 ! ! R81 R(74,77) 1.0977 estimate D2E/DX2 ! ! R82 R(78,79) 1.0987 estimate D2E/DX2 ! ! R83 R(78,80) 1.0989 estimate D2E/DX2 ! ! R84 R(78,81) 1.0988 estimate D2E/DX2 ! ! R85 R(78,82) 1.5427 estimate D2E/DX2 ! ! R86 R(82,83) 1.096 estimate D2E/DX2 ! ! R87 R(82,84) 1.5386 estimate D2E/DX2 ! ! R88 R(84,85) 1.0977 estimate D2E/DX2 ! ! R89 R(84,86) 1.0986 estimate D2E/DX2 ! ! R90 R(84,87) 1.0984 estimate D2E/DX2 ! ! R91 R(88,89) 1.4027 estimate D2E/DX2 ! ! R92 R(88,106) 1.5211 estimate D2E/DX2 ! ! R93 R(88,118) 1.4205 estimate D2E/DX2 ! ! R94 R(89,90) 1.088 estimate D2E/DX2 ! ! R95 R(89,91) 1.3911 estimate D2E/DX2 ! ! R96 R(91,92) 1.0889 estimate D2E/DX2 ! ! R97 R(91,93) 1.3916 estimate D2E/DX2 ! ! R98 R(93,94) 1.0884 estimate D2E/DX2 ! ! R99 R(93,95) 1.4006 estimate D2E/DX2 ! ! R100 R(95,96) 1.529 estimate D2E/DX2 ! ! R101 R(95,118) 1.4259 estimate D2E/DX2 ! ! R102 R(96,97) 1.0943 estimate D2E/DX2 ! ! R103 R(96,98) 1.5408 estimate D2E/DX2 ! ! R104 R(96,102) 1.5417 estimate D2E/DX2 ! ! R105 R(98,99) 1.0953 estimate D2E/DX2 ! ! R106 R(98,100) 1.0992 estimate D2E/DX2 ! ! R107 R(98,101) 1.0987 estimate D2E/DX2 ! ! R108 R(102,103) 1.0976 estimate D2E/DX2 ! ! R109 R(102,104) 1.0987 estimate D2E/DX2 ! ! R110 R(102,105) 1.0982 estimate D2E/DX2 ! ! R111 R(106,107) 1.1008 estimate D2E/DX2 ! ! R112 R(106,108) 1.5394 estimate D2E/DX2 ! ! R113 R(106,112) 1.5361 estimate D2E/DX2 ! ! R114 R(108,109) 1.0965 estimate D2E/DX2 ! ! R115 R(108,110) 1.0981 estimate D2E/DX2 ! ! R116 R(108,111) 1.0979 estimate D2E/DX2 ! ! R117 R(112,113) 1.0963 estimate D2E/DX2 ! ! R118 R(112,114) 1.0987 estimate D2E/DX2 ! ! R119 R(112,115) 1.0966 estimate D2E/DX2 ! ! R120 R(116,119) 2.5 estimate D2E/DX2 ! ! R121 R(117,118) 2.0 estimate D2E/DX2 ! ! R122 R(117,119) 2.66 estimate D2E/DX2 ! ! A1 A(2,1,9) 119.951 estimate D2E/DX2 ! ! A2 A(2,1,116) 121.7423 estimate D2E/DX2 ! ! A3 A(9,1,116) 118.3063 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5755 estimate D2E/DX2 ! ! A5 A(1,2,20) 124.1446 estimate D2E/DX2 ! ! A6 A(3,2,20) 117.2799 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9722 estimate D2E/DX2 ! ! A8 A(2,3,5) 121.6072 estimate D2E/DX2 ! ! A9 A(4,3,5) 119.4156 estimate D2E/DX2 ! ! A10 A(3,5,6) 120.1841 estimate D2E/DX2 ! ! A11 A(3,5,7) 119.5568 estimate D2E/DX2 ! ! A12 A(6,5,7) 120.2589 estimate D2E/DX2 ! ! A13 A(5,7,8) 119.7804 estimate D2E/DX2 ! ! A14 A(5,7,9) 121.1634 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.0523 estimate D2E/DX2 ! ! A16 A(1,9,7) 119.118 estimate D2E/DX2 ! ! A17 A(1,9,10) 122.8209 estimate D2E/DX2 ! ! A18 A(7,9,10) 118.0589 estimate D2E/DX2 ! ! A19 A(9,10,11) 107.5152 estimate D2E/DX2 ! ! A20 A(9,10,12) 111.3286 estimate D2E/DX2 ! ! A21 A(9,10,16) 112.2139 estimate D2E/DX2 ! ! A22 A(11,10,12) 107.6445 estimate D2E/DX2 ! ! A23 A(11,10,16) 106.6138 estimate D2E/DX2 ! ! A24 A(12,10,16) 111.2311 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9965 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.3713 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1342 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6223 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3647 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2769 estimate D2E/DX2 ! ! A31 A(10,16,17) 110.9421 estimate D2E/DX2 ! ! A32 A(10,16,18) 109.7316 estimate D2E/DX2 ! ! A33 A(10,16,19) 111.43 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.6158 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.2484 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.7723 estimate D2E/DX2 ! ! A37 A(2,20,21) 107.99 estimate D2E/DX2 ! ! A38 A(2,20,22) 112.7107 estimate D2E/DX2 ! ! A39 A(2,20,26) 110.9632 estimate D2E/DX2 ! ! A40 A(21,20,22) 107.1454 estimate D2E/DX2 ! ! A41 A(21,20,26) 107.4787 estimate D2E/DX2 ! ! A42 A(22,20,26) 110.3128 estimate D2E/DX2 ! ! A43 A(20,22,23) 111.2878 estimate D2E/DX2 ! ! A44 A(20,22,24) 109.6295 estimate D2E/DX2 ! ! A45 A(20,22,25) 111.459 estimate D2E/DX2 ! ! A46 A(23,22,24) 108.4759 estimate D2E/DX2 ! ! A47 A(23,22,25) 108.1746 estimate D2E/DX2 ! ! A48 A(24,22,25) 107.6968 estimate D2E/DX2 ! ! A49 A(20,26,27) 110.9266 estimate D2E/DX2 ! ! A50 A(20,26,28) 110.4118 estimate D2E/DX2 ! ! A51 A(20,26,29) 110.2419 estimate D2E/DX2 ! ! A52 A(27,26,28) 108.3731 estimate D2E/DX2 ! ! A53 A(27,26,29) 108.4704 estimate D2E/DX2 ! ! A54 A(28,26,29) 108.3414 estimate D2E/DX2 ! ! A55 A(31,30,38) 119.7744 estimate D2E/DX2 ! ! A56 A(31,30,116) 120.0997 estimate D2E/DX2 ! ! A57 A(38,30,116) 119.8121 estimate D2E/DX2 ! ! A58 A(30,31,32) 118.6604 estimate D2E/DX2 ! ! A59 A(30,31,39) 124.5943 estimate D2E/DX2 ! ! A60 A(32,31,39) 116.7451 estimate D2E/DX2 ! ! A61 A(31,32,33) 118.6494 estimate D2E/DX2 ! ! A62 A(31,32,34) 121.7711 estimate D2E/DX2 ! ! A63 A(33,32,34) 119.5779 estimate D2E/DX2 ! ! A64 A(32,34,35) 120.3562 estimate D2E/DX2 ! ! A65 A(32,34,36) 119.2532 estimate D2E/DX2 ! ! A66 A(35,34,36) 120.3843 estimate D2E/DX2 ! ! A67 A(34,36,37) 119.7219 estimate D2E/DX2 ! ! A68 A(34,36,38) 121.5422 estimate D2E/DX2 ! ! A69 A(37,36,38) 118.7351 estimate D2E/DX2 ! ! A70 A(30,38,36) 118.8568 estimate D2E/DX2 ! ! A71 A(30,38,49) 124.2238 estimate D2E/DX2 ! ! A72 A(36,38,49) 116.9193 estimate D2E/DX2 ! ! A73 A(31,39,40) 108.8462 estimate D2E/DX2 ! ! A74 A(31,39,41) 110.5667 estimate D2E/DX2 ! ! A75 A(31,39,45) 111.7859 estimate D2E/DX2 ! ! A76 A(40,39,41) 107.3634 estimate D2E/DX2 ! ! A77 A(40,39,45) 108.1947 estimate D2E/DX2 ! ! A78 A(41,39,45) 109.9456 estimate D2E/DX2 ! ! A79 A(39,41,42) 110.8405 estimate D2E/DX2 ! ! A80 A(39,41,43) 110.8859 estimate D2E/DX2 ! ! A81 A(39,41,44) 109.9543 estimate D2E/DX2 ! ! A82 A(42,41,43) 108.8606 estimate D2E/DX2 ! ! A83 A(42,41,44) 108.3059 estimate D2E/DX2 ! ! A84 A(43,41,44) 107.9059 estimate D2E/DX2 ! ! A85 A(39,45,46) 111.7841 estimate D2E/DX2 ! ! A86 A(39,45,47) 109.7721 estimate D2E/DX2 ! ! A87 A(39,45,48) 110.6645 estimate D2E/DX2 ! ! A88 A(46,45,47) 108.3962 estimate D2E/DX2 ! ! A89 A(46,45,48) 108.0763 estimate D2E/DX2 ! ! A90 A(47,45,48) 108.0382 estimate D2E/DX2 ! ! A91 A(38,49,50) 108.1261 estimate D2E/DX2 ! ! A92 A(38,49,51) 111.4666 estimate D2E/DX2 ! ! A93 A(38,49,55) 111.7509 estimate D2E/DX2 ! ! A94 A(50,49,51) 108.6231 estimate D2E/DX2 ! ! A95 A(50,49,55) 106.8602 estimate D2E/DX2 ! ! A96 A(51,49,55) 109.8424 estimate D2E/DX2 ! ! A97 A(49,51,52) 111.6656 estimate D2E/DX2 ! ! A98 A(49,51,53) 109.8121 estimate D2E/DX2 ! ! A99 A(49,51,54) 110.2341 estimate D2E/DX2 ! ! A100 A(52,51,53) 108.6348 estimate D2E/DX2 ! ! A101 A(52,51,54) 108.3505 estimate D2E/DX2 ! ! A102 A(53,51,54) 108.0518 estimate D2E/DX2 ! ! A103 A(49,55,56) 111.4254 estimate D2E/DX2 ! ! A104 A(49,55,57) 109.5829 estimate D2E/DX2 ! ! A105 A(49,55,58) 111.064 estimate D2E/DX2 ! ! A106 A(56,55,57) 108.5781 estimate D2E/DX2 ! ! A107 A(56,55,58) 108.3572 estimate D2E/DX2 ! ! A108 A(57,55,58) 107.7256 estimate D2E/DX2 ! ! A109 A(60,59,67) 119.4486 estimate D2E/DX2 ! ! A110 A(60,59,117) 117.1374 estimate D2E/DX2 ! ! A111 A(67,59,117) 123.4008 estimate D2E/DX2 ! ! A112 A(59,60,61) 119.3005 estimate D2E/DX2 ! ! A113 A(59,60,82) 121.8385 estimate D2E/DX2 ! ! A114 A(61,60,82) 118.8165 estimate D2E/DX2 ! ! A115 A(60,61,62) 119.4508 estimate D2E/DX2 ! ! A116 A(60,61,63) 121.1715 estimate D2E/DX2 ! ! A117 A(62,61,63) 119.376 estimate D2E/DX2 ! ! A118 A(61,63,64) 120.2321 estimate D2E/DX2 ! ! A119 A(61,63,65) 119.474 estimate D2E/DX2 ! ! A120 A(64,63,65) 120.2891 estimate D2E/DX2 ! ! A121 A(63,65,66) 119.668 estimate D2E/DX2 ! ! A122 A(63,65,67) 121.4106 estimate D2E/DX2 ! ! A123 A(66,65,67) 118.9172 estimate D2E/DX2 ! ! A124 A(59,67,65) 119.0851 estimate D2E/DX2 ! ! A125 A(59,67,68) 123.78 estimate D2E/DX2 ! ! A126 A(65,67,68) 117.1301 estimate D2E/DX2 ! ! A127 A(67,68,69) 108.2941 estimate D2E/DX2 ! ! A128 A(67,68,70) 111.4422 estimate D2E/DX2 ! ! A129 A(67,68,74) 111.5715 estimate D2E/DX2 ! ! A130 A(69,68,70) 107.4218 estimate D2E/DX2 ! ! A131 A(69,68,74) 106.7225 estimate D2E/DX2 ! ! A132 A(70,68,74) 111.1425 estimate D2E/DX2 ! ! A133 A(68,70,71) 110.8683 estimate D2E/DX2 ! ! A134 A(68,70,72) 110.3892 estimate D2E/DX2 ! ! A135 A(68,70,73) 110.2658 estimate D2E/DX2 ! ! A136 A(71,70,72) 108.7293 estimate D2E/DX2 ! ! A137 A(71,70,73) 108.3315 estimate D2E/DX2 ! ! A138 A(72,70,73) 108.1813 estimate D2E/DX2 ! ! A139 A(68,74,75) 110.7959 estimate D2E/DX2 ! ! A140 A(68,74,76) 109.8573 estimate D2E/DX2 ! ! A141 A(68,74,77) 111.335 estimate D2E/DX2 ! ! A142 A(75,74,76) 108.539 estimate D2E/DX2 ! ! A143 A(75,74,77) 108.2571 estimate D2E/DX2 ! ! A144 A(76,74,77) 107.963 estimate D2E/DX2 ! ! A145 A(79,78,80) 108.0684 estimate D2E/DX2 ! ! A146 A(79,78,81) 108.2979 estimate D2E/DX2 ! ! A147 A(79,78,82) 110.8732 estimate D2E/DX2 ! ! A148 A(80,78,81) 108.5166 estimate D2E/DX2 ! ! A149 A(80,78,82) 110.4075 estimate D2E/DX2 ! ! A150 A(81,78,82) 110.5912 estimate D2E/DX2 ! ! A151 A(60,82,78) 109.8693 estimate D2E/DX2 ! ! A152 A(60,82,83) 107.2912 estimate D2E/DX2 ! ! A153 A(60,82,84) 114.3117 estimate D2E/DX2 ! ! A154 A(78,82,83) 106.8254 estimate D2E/DX2 ! ! A155 A(78,82,84) 110.9482 estimate D2E/DX2 ! ! A156 A(83,82,84) 107.2231 estimate D2E/DX2 ! ! A157 A(82,84,85) 111.0961 estimate D2E/DX2 ! ! A158 A(82,84,86) 109.5189 estimate D2E/DX2 ! ! A159 A(82,84,87) 111.9708 estimate D2E/DX2 ! ! A160 A(85,84,86) 108.5397 estimate D2E/DX2 ! ! A161 A(85,84,87) 108.2147 estimate D2E/DX2 ! ! A162 A(86,84,87) 107.3703 estimate D2E/DX2 ! ! A163 A(89,88,106) 116.9013 estimate D2E/DX2 ! ! A164 A(89,88,118) 119.2153 estimate D2E/DX2 ! ! A165 A(106,88,118) 123.8763 estimate D2E/DX2 ! ! A166 A(88,89,90) 118.9771 estimate D2E/DX2 ! ! A167 A(88,89,91) 121.6313 estimate D2E/DX2 ! ! A168 A(90,89,91) 119.3878 estimate D2E/DX2 ! ! A169 A(89,91,92) 120.3592 estimate D2E/DX2 ! ! A170 A(89,91,93) 119.1433 estimate D2E/DX2 ! ! A171 A(92,91,93) 120.4965 estimate D2E/DX2 ! ! A172 A(91,93,94) 119.7411 estimate D2E/DX2 ! ! A173 A(91,93,95) 121.4618 estimate D2E/DX2 ! ! A174 A(94,93,95) 118.7947 estimate D2E/DX2 ! ! A175 A(93,95,96) 116.9721 estimate D2E/DX2 ! ! A176 A(93,95,118) 119.3268 estimate D2E/DX2 ! ! A177 A(96,95,118) 123.6998 estimate D2E/DX2 ! ! A178 A(95,96,97) 108.3253 estimate D2E/DX2 ! ! A179 A(95,96,98) 111.2895 estimate D2E/DX2 ! ! A180 A(95,96,102) 111.8023 estimate D2E/DX2 ! ! A181 A(97,96,98) 107.6226 estimate D2E/DX2 ! ! A182 A(97,96,102) 106.338 estimate D2E/DX2 ! ! A183 A(98,96,102) 111.2056 estimate D2E/DX2 ! ! A184 A(96,98,99) 110.9319 estimate D2E/DX2 ! ! A185 A(96,98,100) 110.4372 estimate D2E/DX2 ! ! A186 A(96,98,101) 110.1517 estimate D2E/DX2 ! ! A187 A(99,98,100) 108.6835 estimate D2E/DX2 ! ! A188 A(99,98,101) 108.3876 estimate D2E/DX2 ! ! A189 A(100,98,101) 108.1727 estimate D2E/DX2 ! ! A190 A(96,102,103) 110.8885 estimate D2E/DX2 ! ! A191 A(96,102,104) 109.7853 estimate D2E/DX2 ! ! A192 A(96,102,105) 111.4793 estimate D2E/DX2 ! ! A193 A(103,102,104) 108.5417 estimate D2E/DX2 ! ! A194 A(103,102,105) 108.1763 estimate D2E/DX2 ! ! A195 A(104,102,105) 107.8685 estimate D2E/DX2 ! ! A196 A(88,106,107) 107.8004 estimate D2E/DX2 ! ! A197 A(88,106,108) 113.9912 estimate D2E/DX2 ! ! A198 A(88,106,112) 110.6984 estimate D2E/DX2 ! ! A199 A(107,106,108) 105.921 estimate D2E/DX2 ! ! A200 A(107,106,112) 106.6485 estimate D2E/DX2 ! ! A201 A(108,106,112) 111.3359 estimate D2E/DX2 ! ! A202 A(106,108,109) 110.912 estimate D2E/DX2 ! ! A203 A(106,108,110) 109.4999 estimate D2E/DX2 ! ! A204 A(106,108,111) 111.6959 estimate D2E/DX2 ! ! A205 A(109,108,110) 108.6361 estimate D2E/DX2 ! ! A206 A(109,108,111) 108.3092 estimate D2E/DX2 ! ! A207 A(110,108,111) 107.6838 estimate D2E/DX2 ! ! A208 A(106,112,113) 111.0272 estimate D2E/DX2 ! ! A209 A(106,112,114) 110.0641 estimate D2E/DX2 ! ! A210 A(106,112,115) 110.7495 estimate D2E/DX2 ! ! A211 A(113,112,114) 108.4047 estimate D2E/DX2 ! ! A212 A(113,112,115) 108.2046 estimate D2E/DX2 ! ! A213 A(114,112,115) 108.3051 estimate D2E/DX2 ! ! A214 A(1,116,30) 107.5637 estimate D2E/DX2 ! ! A215 A(1,116,119) 111.6653 estimate D2E/DX2 ! ! A216 A(30,116,119) 140.478 estimate D2E/DX2 ! ! A217 A(59,117,118) 102.4927 estimate D2E/DX2 ! ! A218 A(59,117,119) 95.188 estimate D2E/DX2 ! ! A219 A(118,117,119) 118.3415 estimate D2E/DX2 ! ! A220 A(88,118,95) 119.1628 estimate D2E/DX2 ! ! A221 A(88,118,117) 126.065 estimate D2E/DX2 ! ! A222 A(95,118,117) 114.7561 estimate D2E/DX2 ! ! A223 A(116,119,117) 99.3775 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 0.3191 estimate D2E/DX2 ! ! D2 D(9,1,2,20) -179.5664 estimate D2E/DX2 ! ! D3 D(116,1,2,3) -179.8978 estimate D2E/DX2 ! ! D4 D(116,1,2,20) 0.2168 estimate D2E/DX2 ! ! D5 D(2,1,9,7) 1.1682 estimate D2E/DX2 ! ! D6 D(2,1,9,10) -179.3849 estimate D2E/DX2 ! ! D7 D(116,1,9,7) -178.6223 estimate D2E/DX2 ! ! D8 D(116,1,9,10) 0.8246 estimate D2E/DX2 ! ! D9 D(2,1,116,30) -117.4808 estimate D2E/DX2 ! ! D10 D(2,1,116,119) 57.6149 estimate D2E/DX2 ! ! D11 D(9,1,116,30) 62.3058 estimate D2E/DX2 ! ! D12 D(9,1,116,119) -122.5985 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 179.3705 estimate D2E/DX2 ! ! D14 D(1,2,3,5) -1.4572 estimate D2E/DX2 ! ! D15 D(20,2,3,4) -0.7361 estimate D2E/DX2 ! ! D16 D(20,2,3,5) 178.4361 estimate D2E/DX2 ! ! D17 D(1,2,20,21) 9.393 estimate D2E/DX2 ! ! D18 D(1,2,20,22) 127.5514 estimate D2E/DX2 ! ! D19 D(1,2,20,26) -108.1611 estimate D2E/DX2 ! ! D20 D(3,2,20,21) -170.4939 estimate D2E/DX2 ! ! D21 D(3,2,20,22) -52.3355 estimate D2E/DX2 ! ! D22 D(3,2,20,26) 71.9521 estimate D2E/DX2 ! ! D23 D(2,3,5,6) -179.0582 estimate D2E/DX2 ! ! D24 D(2,3,5,7) 1.0735 estimate D2E/DX2 ! ! D25 D(4,3,5,6) 0.1105 estimate D2E/DX2 ! ! D26 D(4,3,5,7) -179.7578 estimate D2E/DX2 ! ! D27 D(3,5,7,8) 179.7609 estimate D2E/DX2 ! ! D28 D(3,5,7,9) 0.4877 estimate D2E/DX2 ! ! D29 D(6,5,7,8) -0.1072 estimate D2E/DX2 ! ! D30 D(6,5,7,9) -179.3804 estimate D2E/DX2 ! ! D31 D(5,7,9,1) -1.5882 estimate D2E/DX2 ! ! D32 D(5,7,9,10) 178.9386 estimate D2E/DX2 ! ! D33 D(8,7,9,1) 179.1335 estimate D2E/DX2 ! ! D34 D(8,7,9,10) -0.3398 estimate D2E/DX2 ! ! D35 D(1,9,10,11) 9.6323 estimate D2E/DX2 ! ! D36 D(1,9,10,12) -108.0417 estimate D2E/DX2 ! ! D37 D(1,9,10,16) 126.5515 estimate D2E/DX2 ! ! D38 D(7,9,10,11) -170.9153 estimate D2E/DX2 ! ! D39 D(7,9,10,12) 71.4107 estimate D2E/DX2 ! ! D40 D(7,9,10,16) -53.996 estimate D2E/DX2 ! ! D41 D(9,10,12,13) 58.892 estimate D2E/DX2 ! ! D42 D(9,10,12,14) -61.5969 estimate D2E/DX2 ! ! D43 D(9,10,12,15) 178.9017 estimate D2E/DX2 ! ! D44 D(11,10,12,13) -58.7038 estimate D2E/DX2 ! ! D45 D(11,10,12,14) -179.1927 estimate D2E/DX2 ! ! D46 D(11,10,12,15) 61.306 estimate D2E/DX2 ! ! D47 D(16,10,12,13) -175.156 estimate D2E/DX2 ! ! D48 D(16,10,12,14) 64.3551 estimate D2E/DX2 ! ! D49 D(16,10,12,15) -55.1463 estimate D2E/DX2 ! ! D50 D(9,10,16,17) -55.0128 estimate D2E/DX2 ! ! D51 D(9,10,16,18) -175.0384 estimate D2E/DX2 ! ! D52 D(9,10,16,19) 65.6777 estimate D2E/DX2 ! ! D53 D(11,10,16,17) 62.4452 estimate D2E/DX2 ! ! D54 D(11,10,16,18) -57.5804 estimate D2E/DX2 ! ! D55 D(11,10,16,19) -176.8644 estimate D2E/DX2 ! ! D56 D(12,10,16,17) 179.5272 estimate D2E/DX2 ! ! D57 D(12,10,16,18) 59.5016 estimate D2E/DX2 ! ! D58 D(12,10,16,19) -59.7824 estimate D2E/DX2 ! ! D59 D(2,20,22,23) -54.5995 estimate D2E/DX2 ! ! D60 D(2,20,22,24) -174.6039 estimate D2E/DX2 ! ! D61 D(2,20,22,25) 66.2542 estimate D2E/DX2 ! ! D62 D(21,20,22,23) 64.0533 estimate D2E/DX2 ! ! D63 D(21,20,22,24) -55.9511 estimate D2E/DX2 ! ! D64 D(21,20,22,25) -175.0929 estimate D2E/DX2 ! ! D65 D(26,20,22,23) -179.244 estimate D2E/DX2 ! ! D66 D(26,20,22,24) 60.7516 estimate D2E/DX2 ! ! D67 D(26,20,22,25) -58.3902 estimate D2E/DX2 ! ! D68 D(2,20,26,27) 57.3281 estimate D2E/DX2 ! ! D69 D(2,20,26,28) -62.829 estimate D2E/DX2 ! ! D70 D(2,20,26,29) 177.4955 estimate D2E/DX2 ! ! D71 D(21,20,26,27) -60.5373 estimate D2E/DX2 ! ! D72 D(21,20,26,28) 179.3056 estimate D2E/DX2 ! ! D73 D(21,20,26,29) 59.6301 estimate D2E/DX2 ! ! D74 D(22,20,26,27) -177.0325 estimate D2E/DX2 ! ! D75 D(22,20,26,28) 62.8104 estimate D2E/DX2 ! ! D76 D(22,20,26,29) -56.8652 estimate D2E/DX2 ! ! D77 D(38,30,31,32) -3.6874 estimate D2E/DX2 ! ! D78 D(38,30,31,39) 176.4826 estimate D2E/DX2 ! ! D79 D(116,30,31,32) 169.8682 estimate D2E/DX2 ! ! D80 D(116,30,31,39) -9.9618 estimate D2E/DX2 ! ! D81 D(31,30,38,36) 4.1892 estimate D2E/DX2 ! ! D82 D(31,30,38,49) -175.712 estimate D2E/DX2 ! ! D83 D(116,30,38,36) -169.3851 estimate D2E/DX2 ! ! D84 D(116,30,38,49) 10.7136 estimate D2E/DX2 ! ! D85 D(31,30,116,1) -125.9905 estimate D2E/DX2 ! ! D86 D(31,30,116,119) 61.1816 estimate D2E/DX2 ! ! D87 D(38,30,116,1) 47.5627 estimate D2E/DX2 ! ! D88 D(38,30,116,119) -125.2652 estimate D2E/DX2 ! ! D89 D(30,31,32,33) -178.8814 estimate D2E/DX2 ! ! D90 D(30,31,32,34) 0.6417 estimate D2E/DX2 ! ! D91 D(39,31,32,33) 0.9619 estimate D2E/DX2 ! ! D92 D(39,31,32,34) -179.515 estimate D2E/DX2 ! ! D93 D(30,31,39,40) -2.5335 estimate D2E/DX2 ! ! D94 D(30,31,39,41) -120.2355 estimate D2E/DX2 ! ! D95 D(30,31,39,45) 116.9213 estimate D2E/DX2 ! ! D96 D(32,31,39,40) 177.6335 estimate D2E/DX2 ! ! D97 D(32,31,39,41) 59.9315 estimate D2E/DX2 ! ! D98 D(32,31,39,45) -62.9117 estimate D2E/DX2 ! ! D99 D(31,32,34,35) -179.0126 estimate D2E/DX2 ! ! D100 D(31,32,34,36) 1.8906 estimate D2E/DX2 ! ! D101 D(33,32,34,35) 0.5061 estimate D2E/DX2 ! ! D102 D(33,32,34,36) -178.5907 estimate D2E/DX2 ! ! D103 D(32,34,36,37) 178.3214 estimate D2E/DX2 ! ! D104 D(32,34,36,38) -1.3648 estimate D2E/DX2 ! ! D105 D(35,34,36,37) -0.7751 estimate D2E/DX2 ! ! D106 D(35,34,36,38) 179.5387 estimate D2E/DX2 ! ! D107 D(34,36,38,30) -1.6623 estimate D2E/DX2 ! ! D108 D(34,36,38,49) 178.2461 estimate D2E/DX2 ! ! D109 D(37,36,38,30) 178.6485 estimate D2E/DX2 ! ! D110 D(37,36,38,49) -1.4431 estimate D2E/DX2 ! ! D111 D(30,38,49,50) 8.9334 estimate D2E/DX2 ! ! D112 D(30,38,49,51) -110.3935 estimate D2E/DX2 ! ! D113 D(30,38,49,55) 126.2678 estimate D2E/DX2 ! ! D114 D(36,38,49,50) -170.9696 estimate D2E/DX2 ! ! D115 D(36,38,49,51) 69.7035 estimate D2E/DX2 ! ! D116 D(36,38,49,55) -53.6352 estimate D2E/DX2 ! ! D117 D(31,39,41,42) 59.5111 estimate D2E/DX2 ! ! D118 D(31,39,41,43) -61.5185 estimate D2E/DX2 ! ! D119 D(31,39,41,44) 179.2305 estimate D2E/DX2 ! ! D120 D(40,39,41,42) -59.0968 estimate D2E/DX2 ! ! D121 D(40,39,41,43) 179.8736 estimate D2E/DX2 ! ! D122 D(40,39,41,44) 60.6226 estimate D2E/DX2 ! ! D123 D(45,39,41,42) -176.5809 estimate D2E/DX2 ! ! D124 D(45,39,41,43) 62.3895 estimate D2E/DX2 ! ! D125 D(45,39,41,44) -56.8614 estimate D2E/DX2 ! ! D126 D(31,39,45,46) -58.3049 estimate D2E/DX2 ! ! D127 D(31,39,45,47) -178.6237 estimate D2E/DX2 ! ! D128 D(31,39,45,48) 62.216 estimate D2E/DX2 ! ! D129 D(40,39,45,46) 61.5333 estimate D2E/DX2 ! ! D130 D(40,39,45,47) -58.7855 estimate D2E/DX2 ! ! D131 D(40,39,45,48) -177.9458 estimate D2E/DX2 ! ! D132 D(41,39,45,46) 178.4992 estimate D2E/DX2 ! ! D133 D(41,39,45,47) 58.1805 estimate D2E/DX2 ! ! D134 D(41,39,45,48) -60.9798 estimate D2E/DX2 ! ! D135 D(38,49,51,52) 58.6864 estimate D2E/DX2 ! ! D136 D(38,49,51,53) -61.8823 estimate D2E/DX2 ! ! D137 D(38,49,51,54) 179.1819 estimate D2E/DX2 ! ! D138 D(50,49,51,52) -60.3449 estimate D2E/DX2 ! ! D139 D(50,49,51,53) 179.0865 estimate D2E/DX2 ! ! D140 D(50,49,51,54) 60.1507 estimate D2E/DX2 ! ! D141 D(55,49,51,52) -176.8953 estimate D2E/DX2 ! ! D142 D(55,49,51,53) 62.5361 estimate D2E/DX2 ! ! D143 D(55,49,51,54) -56.3997 estimate D2E/DX2 ! ! D144 D(38,49,55,56) -51.8777 estimate D2E/DX2 ! ! D145 D(38,49,55,57) -172.067 estimate D2E/DX2 ! ! D146 D(38,49,55,58) 69.0315 estimate D2E/DX2 ! ! D147 D(50,49,55,56) 66.2162 estimate D2E/DX2 ! ! D148 D(50,49,55,57) -53.9731 estimate D2E/DX2 ! ! D149 D(50,49,55,58) -172.8746 estimate D2E/DX2 ! ! D150 D(51,49,55,56) -176.1312 estimate D2E/DX2 ! ! D151 D(51,49,55,57) 63.6795 estimate D2E/DX2 ! ! D152 D(51,49,55,58) -55.222 estimate D2E/DX2 ! ! D153 D(67,59,60,61) -2.574 estimate D2E/DX2 ! ! D154 D(67,59,60,82) 174.9686 estimate D2E/DX2 ! ! D155 D(117,59,60,61) 176.1525 estimate D2E/DX2 ! ! D156 D(117,59,60,82) -6.305 estimate D2E/DX2 ! ! D157 D(60,59,67,65) 3.783 estimate D2E/DX2 ! ! D158 D(60,59,67,68) -175.3989 estimate D2E/DX2 ! ! D159 D(117,59,67,65) -174.8594 estimate D2E/DX2 ! ! D160 D(117,59,67,68) 5.9587 estimate D2E/DX2 ! ! D161 D(60,59,117,118) -130.7422 estimate D2E/DX2 ! ! D162 D(60,59,117,119) 108.7035 estimate D2E/DX2 ! ! D163 D(67,59,117,118) 47.9294 estimate D2E/DX2 ! ! D164 D(67,59,117,119) -72.6249 estimate D2E/DX2 ! ! D165 D(59,60,61,62) -179.8597 estimate D2E/DX2 ! ! D166 D(59,60,61,63) -0.3457 estimate D2E/DX2 ! ! D167 D(82,60,61,62) 2.523 estimate D2E/DX2 ! ! D168 D(82,60,61,63) -177.963 estimate D2E/DX2 ! ! D169 D(59,60,82,78) -90.9796 estimate D2E/DX2 ! ! D170 D(59,60,82,83) 24.7958 estimate D2E/DX2 ! ! D171 D(59,60,82,84) 143.5411 estimate D2E/DX2 ! ! D172 D(61,60,82,78) 86.5745 estimate D2E/DX2 ! ! D173 D(61,60,82,83) -157.6501 estimate D2E/DX2 ! ! D174 D(61,60,82,84) -38.9048 estimate D2E/DX2 ! ! D175 D(60,61,63,64) -178.7664 estimate D2E/DX2 ! ! D176 D(60,61,63,65) 2.0307 estimate D2E/DX2 ! ! D177 D(62,61,63,64) 0.748 estimate D2E/DX2 ! ! D178 D(62,61,63,65) -178.455 estimate D2E/DX2 ! ! D179 D(61,63,65,66) 178.4897 estimate D2E/DX2 ! ! D180 D(61,63,65,67) -0.766 estimate D2E/DX2 ! ! D181 D(64,63,65,66) -0.7127 estimate D2E/DX2 ! ! D182 D(64,63,65,67) -179.9685 estimate D2E/DX2 ! ! D183 D(63,65,67,59) -2.1408 estimate D2E/DX2 ! ! D184 D(63,65,67,68) 177.0951 estimate D2E/DX2 ! ! D185 D(66,65,67,59) 178.598 estimate D2E/DX2 ! ! D186 D(66,65,67,68) -2.1661 estimate D2E/DX2 ! ! D187 D(59,67,68,69) 5.2848 estimate D2E/DX2 ! ! D188 D(59,67,68,70) -112.6608 estimate D2E/DX2 ! ! D189 D(59,67,68,74) 122.4517 estimate D2E/DX2 ! ! D190 D(65,67,68,69) -173.9118 estimate D2E/DX2 ! ! D191 D(65,67,68,70) 68.1426 estimate D2E/DX2 ! ! D192 D(65,67,68,74) -56.745 estimate D2E/DX2 ! ! D193 D(67,68,70,71) 59.1438 estimate D2E/DX2 ! ! D194 D(67,68,70,72) -61.4072 estimate D2E/DX2 ! ! D195 D(67,68,70,73) 179.1152 estimate D2E/DX2 ! ! D196 D(69,68,70,71) -59.3259 estimate D2E/DX2 ! ! D197 D(69,68,70,72) -179.8768 estimate D2E/DX2 ! ! D198 D(69,68,70,73) 60.6455 estimate D2E/DX2 ! ! D199 D(74,68,70,71) -175.7292 estimate D2E/DX2 ! ! D200 D(74,68,70,72) 63.7198 estimate D2E/DX2 ! ! D201 D(74,68,70,73) -55.7578 estimate D2E/DX2 ! ! D202 D(67,68,74,75) -55.6911 estimate D2E/DX2 ! ! D203 D(67,68,74,76) -175.6097 estimate D2E/DX2 ! ! D204 D(67,68,74,77) 64.8467 estimate D2E/DX2 ! ! D205 D(69,68,74,75) 62.4225 estimate D2E/DX2 ! ! D206 D(69,68,74,76) -57.496 estimate D2E/DX2 ! ! D207 D(69,68,74,77) -177.0396 estimate D2E/DX2 ! ! D208 D(70,68,74,75) 179.2544 estimate D2E/DX2 ! ! D209 D(70,68,74,76) 59.3358 estimate D2E/DX2 ! ! D210 D(70,68,74,77) -60.2078 estimate D2E/DX2 ! ! D211 D(79,78,82,60) 58.3519 estimate D2E/DX2 ! ! D212 D(79,78,82,83) -57.7176 estimate D2E/DX2 ! ! D213 D(79,78,82,84) -174.2687 estimate D2E/DX2 ! ! D214 D(80,78,82,60) -61.3863 estimate D2E/DX2 ! ! D215 D(80,78,82,83) -177.4558 estimate D2E/DX2 ! ! D216 D(80,78,82,84) 65.9932 estimate D2E/DX2 ! ! D217 D(81,78,82,60) 178.4978 estimate D2E/DX2 ! ! D218 D(81,78,82,83) 62.4284 estimate D2E/DX2 ! ! D219 D(81,78,82,84) -54.1227 estimate D2E/DX2 ! ! D220 D(60,82,84,85) -51.9786 estimate D2E/DX2 ! ! D221 D(60,82,84,86) -171.869 estimate D2E/DX2 ! ! D222 D(60,82,84,87) 69.1468 estimate D2E/DX2 ! ! D223 D(78,82,84,85) -176.8887 estimate D2E/DX2 ! ! D224 D(78,82,84,86) 63.2209 estimate D2E/DX2 ! ! D225 D(78,82,84,87) -55.7634 estimate D2E/DX2 ! ! D226 D(83,82,84,85) 66.8052 estimate D2E/DX2 ! ! D227 D(83,82,84,86) -53.0852 estimate D2E/DX2 ! ! D228 D(83,82,84,87) -172.0694 estimate D2E/DX2 ! ! D229 D(106,88,89,90) 0.5476 estimate D2E/DX2 ! ! D230 D(106,88,89,91) 179.834 estimate D2E/DX2 ! ! D231 D(118,88,89,90) 179.618 estimate D2E/DX2 ! ! D232 D(118,88,89,91) -1.0956 estimate D2E/DX2 ! ! D233 D(89,88,106,107) -164.5567 estimate D2E/DX2 ! ! D234 D(89,88,106,108) -47.2832 estimate D2E/DX2 ! ! D235 D(89,88,106,112) 79.1491 estimate D2E/DX2 ! ! D236 D(118,88,106,107) 16.4205 estimate D2E/DX2 ! ! D237 D(118,88,106,108) 133.6941 estimate D2E/DX2 ! ! D238 D(118,88,106,112) -99.8736 estimate D2E/DX2 ! ! D239 D(89,88,118,95) -0.9768 estimate D2E/DX2 ! ! D240 D(89,88,118,117) -179.4335 estimate D2E/DX2 ! ! D241 D(106,88,118,95) 178.0247 estimate D2E/DX2 ! ! D242 D(106,88,118,117) -0.432 estimate D2E/DX2 ! ! D243 D(88,89,91,92) -178.8433 estimate D2E/DX2 ! ! D244 D(88,89,91,93) 1.5184 estimate D2E/DX2 ! ! D245 D(90,89,91,92) 0.4403 estimate D2E/DX2 ! ! D246 D(90,89,91,93) -179.1981 estimate D2E/DX2 ! ! D247 D(89,91,93,94) 179.6012 estimate D2E/DX2 ! ! D248 D(89,91,93,95) 0.1728 estimate D2E/DX2 ! ! D249 D(92,91,93,94) -0.0367 estimate D2E/DX2 ! ! D250 D(92,91,93,95) -179.465 estimate D2E/DX2 ! ! D251 D(91,93,95,96) 178.1739 estimate D2E/DX2 ! ! D252 D(91,93,95,118) -2.2208 estimate D2E/DX2 ! ! D253 D(94,93,95,96) -1.2598 estimate D2E/DX2 ! ! D254 D(94,93,95,118) 178.3455 estimate D2E/DX2 ! ! D255 D(93,95,96,97) -172.7577 estimate D2E/DX2 ! ! D256 D(93,95,96,98) 69.1209 estimate D2E/DX2 ! ! D257 D(93,95,96,102) -55.9081 estimate D2E/DX2 ! ! D258 D(118,95,96,97) 7.6559 estimate D2E/DX2 ! ! D259 D(118,95,96,98) -110.4654 estimate D2E/DX2 ! ! D260 D(118,95,96,102) 124.5055 estimate D2E/DX2 ! ! D261 D(93,95,118,88) 2.593 estimate D2E/DX2 ! ! D262 D(93,95,118,117) -178.7808 estimate D2E/DX2 ! ! D263 D(96,95,118,88) -177.8298 estimate D2E/DX2 ! ! D264 D(96,95,118,117) 0.7964 estimate D2E/DX2 ! ! D265 D(95,96,98,99) 58.4093 estimate D2E/DX2 ! ! D266 D(95,96,98,100) -62.1578 estimate D2E/DX2 ! ! D267 D(95,96,98,101) 178.4173 estimate D2E/DX2 ! ! D268 D(97,96,98,99) -60.1349 estimate D2E/DX2 ! ! D269 D(97,96,98,100) 179.298 estimate D2E/DX2 ! ! D270 D(97,96,98,101) 59.8732 estimate D2E/DX2 ! ! D271 D(102,96,98,99) -176.2284 estimate D2E/DX2 ! ! D272 D(102,96,98,100) 63.2045 estimate D2E/DX2 ! ! D273 D(102,96,98,101) -56.2203 estimate D2E/DX2 ! ! D274 D(95,96,102,103) -55.8983 estimate D2E/DX2 ! ! D275 D(95,96,102,104) -175.8323 estimate D2E/DX2 ! ! D276 D(95,96,102,105) 64.6974 estimate D2E/DX2 ! ! D277 D(97,96,102,103) 62.1455 estimate D2E/DX2 ! ! D278 D(97,96,102,104) -57.7886 estimate D2E/DX2 ! ! D279 D(97,96,102,105) -177.2588 estimate D2E/DX2 ! ! D280 D(98,96,102,103) 179.0262 estimate D2E/DX2 ! ! D281 D(98,96,102,104) 59.0922 estimate D2E/DX2 ! ! D282 D(98,96,102,105) -60.3781 estimate D2E/DX2 ! ! D283 D(88,106,108,109) -52.3522 estimate D2E/DX2 ! ! D284 D(88,106,108,110) -172.2341 estimate D2E/DX2 ! ! D285 D(88,106,108,111) 68.5759 estimate D2E/DX2 ! ! D286 D(107,106,108,109) 66.0011 estimate D2E/DX2 ! ! D287 D(107,106,108,110) -53.8809 estimate D2E/DX2 ! ! D288 D(107,106,108,111) -173.0708 estimate D2E/DX2 ! ! D289 D(112,106,108,109) -178.4505 estimate D2E/DX2 ! ! D290 D(112,106,108,110) 61.6675 estimate D2E/DX2 ! ! D291 D(112,106,108,111) -57.5225 estimate D2E/DX2 ! ! D292 D(88,106,112,113) 59.7001 estimate D2E/DX2 ! ! D293 D(88,106,112,114) -60.3335 estimate D2E/DX2 ! ! D294 D(88,106,112,115) 179.9352 estimate D2E/DX2 ! ! D295 D(107,106,112,113) -57.3057 estimate D2E/DX2 ! ! D296 D(107,106,112,114) -177.3392 estimate D2E/DX2 ! ! D297 D(107,106,112,115) 62.9295 estimate D2E/DX2 ! ! D298 D(108,106,112,113) -172.4049 estimate D2E/DX2 ! ! D299 D(108,106,112,114) 67.5616 estimate D2E/DX2 ! ! D300 D(108,106,112,115) -52.1697 estimate D2E/DX2 ! ! D301 D(1,116,119,117) 179.1274 estimate D2E/DX2 ! ! D302 D(30,116,119,117) -8.2311 estimate D2E/DX2 ! ! D303 D(59,117,118,88) -115.602 estimate D2E/DX2 ! ! D304 D(59,117,118,95) 65.8821 estimate D2E/DX2 ! ! D305 D(119,117,118,88) -12.6147 estimate D2E/DX2 ! ! D306 D(119,117,118,95) 168.8694 estimate D2E/DX2 ! ! D307 D(59,117,119,116) -156.091 estimate D2E/DX2 ! ! D308 D(118,117,119,116) 96.706 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 Wed Oct 11 23:14:44 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] 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 6 0 -3.628464 -0.431174 -1.164221 2 6 0 -3.919368 -1.807805 -1.379680 3 6 0 -5.114905 -2.146986 -2.028750 4 1 0 -5.338882 -3.197002 -2.206048 5 6 0 -6.025778 -1.175646 -2.434456 6 1 0 -6.954615 -1.466106 -2.923185 7 6 0 -5.739752 0.169515 -2.213542 8 1 0 -6.447658 0.932299 -2.532823 9 6 0 -4.545831 0.564785 -1.598656 10 6 0 -4.294301 2.056102 -1.414067 11 1 0 -3.260568 2.176321 -1.074893 12 6 0 -5.213543 2.649337 -0.329560 13 1 0 -5.060655 2.147625 0.631889 14 1 0 -6.267922 2.538797 -0.619361 15 1 0 -5.002563 3.719287 -0.198970 16 6 0 -4.417243 2.835603 -2.737072 17 1 0 -3.754356 2.414299 -3.503673 18 1 0 -4.142406 3.886922 -2.575080 19 1 0 -5.445453 2.813420 -3.121719 20 6 0 -3.009286 -2.954303 -0.945166 21 1 0 -2.218807 -2.537503 -0.313037 22 6 0 -3.749055 -4.016924 -0.106834 23 1 0 -4.249417 -3.564710 0.756803 24 1 0 -3.031373 -4.764014 0.258470 25 1 0 -4.504927 -4.544032 -0.703147 26 6 0 -2.330092 -3.611219 -2.163063 27 1 0 -1.757243 -2.873094 -2.737573 28 1 0 -3.082947 -4.058181 -2.826823 29 1 0 -1.644268 -4.404837 -1.833927 30 6 0 -2.477971 1.110132 1.427086 31 6 0 -2.000981 2.426616 1.681814 32 6 0 -2.553331 3.146854 2.749981 33 1 0 -2.201664 4.160090 2.933199 34 6 0 -3.538967 2.603845 3.567489 35 1 0 -3.963479 3.189828 4.381174 36 6 0 -3.962629 1.297294 3.345643 37 1 0 -4.713452 0.855609 3.997598 38 6 0 -3.439869 0.524799 2.300172 39 6 0 -0.918489 3.129281 0.866204 40 1 0 -0.550888 2.440514 0.098747 41 6 0 0.280797 3.501494 1.763661 42 1 0 0.715264 2.607465 2.224146 43 1 0 -0.024794 4.196684 2.557078 44 1 0 1.058168 3.993336 1.165026 45 6 0 -1.460289 4.390606 0.161920 46 1 0 -2.297601 4.156082 -0.504757 47 1 0 -0.663036 4.855068 -0.433276 48 1 0 -1.807551 5.127252 0.899111 49 6 0 -3.949237 -0.907542 2.178517 50 1 0 -3.339972 -1.422618 1.432812 51 6 0 -5.421875 -0.945983 1.722993 52 1 0 -5.559256 -0.449135 0.758520 53 1 0 -6.055569 -0.446325 2.468773 54 1 0 -5.763100 -1.985534 1.628114 55 6 0 -3.789693 -1.685770 3.502078 56 1 0 -2.766090 -1.617806 3.885189 57 1 0 -4.032487 -2.744495 3.338246 58 1 0 -4.472761 -1.301273 4.270666 59 6 0 3.385679 0.387809 -1.283359 60 6 0 3.770264 1.648549 -1.822280 61 6 0 4.818990 1.706789 -2.748745 62 1 0 5.116288 2.668793 -3.160222 63 6 0 5.495478 0.555147 -3.145635 64 1 0 6.321983 0.620565 -3.851957 65 6 0 5.095917 -0.680394 -2.645320 66 1 0 5.606351 -1.584914 -2.972330 67 6 0 4.034383 -0.791952 -1.735378 68 6 0 3.634555 -2.197859 -1.302703 69 1 0 2.737449 -2.124618 -0.688936 70 6 0 4.730138 -2.855107 -0.441694 71 1 0 4.929876 -2.260501 0.456173 72 1 0 5.662244 -2.951131 -1.015927 73 1 0 4.415812 -3.859906 -0.127841 74 6 0 3.273032 -3.082376 -2.513230 75 1 0 2.482941 -2.615080 -3.115253 76 1 0 2.914917 -4.061704 -2.166275 77 1 0 4.144245 -3.250081 -3.159695 78 6 0 1.895519 3.189076 -2.468926 79 1 0 1.189668 2.347135 -2.481161 80 1 0 2.300310 3.309227 -3.483424 81 1 0 1.341190 4.100172 -2.204212 82 6 0 3.035867 2.935739 -1.461252 83 1 0 2.566250 2.779546 -0.483397 84 6 0 3.945309 4.170604 -1.337831 85 1 0 4.788856 3.974233 -0.663379 86 1 0 3.366658 5.014027 -0.937053 87 1 0 4.348894 4.482606 -2.310561 88 6 0 2.272868 -1.996874 2.007465 89 6 0 2.947723 -2.668619 3.037505 90 1 0 2.562401 -3.625356 3.383826 91 6 0 4.102008 -2.148577 3.613903 92 1 0 4.619886 -2.696637 4.399501 93 6 0 4.580945 -0.916562 3.178790 94 1 0 5.479635 -0.497500 3.627633 95 6 0 3.924773 -0.189348 2.177668 96 6 0 4.515895 1.171613 1.808624 97 1 0 3.829337 1.668667 1.116404 98 6 0 5.870762 1.017141 1.091363 99 1 0 5.765971 0.414868 0.182572 100 1 0 6.602164 0.531875 1.752979 101 1 0 6.264714 2.003463 0.809986 102 6 0 4.637337 2.095257 3.037029 103 1 0 3.665996 2.215434 3.533871 104 1 0 4.994398 3.085938 2.723597 105 1 0 5.350519 1.696680 3.770901 106 6 0 1.023889 -2.664931 1.452811 107 1 0 0.778992 -2.178890 0.495935 108 6 0 1.203216 -4.160056 1.133268 109 1 0 2.076947 -4.320862 0.490606 110 1 0 0.311264 -4.533172 0.612673 111 1 0 1.331345 -4.757531 2.045433 112 6 0 -0.175331 -2.432388 2.384150 113 1 0 -0.380924 -1.361852 2.500941 114 1 0 0.030413 -2.856397 3.376626 115 1 0 -1.076504 -2.912704 1.984486 116 33 0 -1.949798 0.159174 -0.251221 117 33 0 1.961705 0.392116 0.121019 118 6 0 2.766850 -0.743539 1.556997 119 50 0 0.087468 -0.678471 -1.433548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713823 0.0376556 0.0361044 Leave Link 202 at Wed Oct 11 23:14:44 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 119 lanl2dz **** Centers: 1 2 3 5 7 9 10 12 16 20 Centers: 22 26 30 31 32 34 36 38 39 41 Centers: 45 49 51 55 59 60 61 63 65 67 Centers: 68 70 74 78 82 84 88 89 91 93 Centers: 95 96 98 102 106 108 112 118 4 6 Centers: 8 11 13 14 15 17 18 19 21 23 Centers: 24 25 27 28 29 33 35 37 40 42 Centers: 43 44 46 47 48 50 52 53 54 56 Centers: 57 58 62 64 66 69 71 72 73 75 Centers: 76 77 79 80 81 83 85 86 87 90 Centers: 92 94 97 99 100 101 103 104 105 107 Centers: 109 110 111 113 114 115 116 117 6-311g(2d,p) **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 6 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 6 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 33 No pseudopotential on this center. 117 33 No pseudopotential on this center. 118 6 No pseudopotential on this center. 119 50 4 F and up 0 0.2169021 -0.06653800 0.00000000 1 33.3097182 -29.74694160 0.00000000 2 9.8846832 -61.83072780 0.00000000 2 2.5019593 -18.94106340 0.00000000 2 0.7833323 -2.23849820 0.00000000 S - F 0 155.6062293 2.94827770 0.00000000 1 56.5145464 63.76147180 0.00000000 2 22.6583648 230.52767880 0.00000000 2 6.5837080 85.07133140 0.00000000 2 1.5947702 28.82156440 0.00000000 P - F 0 40.4666705 2.69419460 0.00000000 1 13.6218440 44.82710790 0.00000000 2 4.1092688 57.62233700 0.00000000 2 1.5046137 -44.68533120 0.00000000 2 1.3646762 57.13518150 0.00000000 D - F 0 60.1915052 3.02592970 0.00000000 1 20.4961142 39.53410710 0.00000000 2 8.4438328 68.46865040 0.00000000 2 2.6103790 29.11237640 0.00000000 2 0.6501317 5.84285770 0.00000000 ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9333.5710776199 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= -0.3193704119 Hartrees. Nuclear repulsion after empirical dispersion term = 9333.2517072080 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. 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Oct 11 23:14:44 2017, MaxMem= 2147483648 cpu: 0.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 131014 LenP2D= 272127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.02D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.73D-07 NDBF= 7214 NBFD= 7214 NRank= 7152 NBFDU= 7152 S*AI*S= 14.9680863533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1491 1492 1496 1497 1497 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Oct 11 23:20:16 2017, MaxMem= 2147483648 cpu: 2648.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 11 23:20:17 2017, MaxMem= 2147483648 cpu: 5.0 (Enter /share/apps/Gaussian/g09/l401.exe) ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.77850951896 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 11 23:20:36 2017, MaxMem= 2147483648 cpu: 152.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6344.85190153947 DIIS: error= 3.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6344.85190153947 IErMin= 1 ErrMin= 3.34D-02 ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D+00 BMatP= 3.24D+00 IDIUse=3 WtCom= 6.66D-01 WtEn= 3.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 GapD= 0.321 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.86D-03 MaxDP=8.64D-01 OVMax= 7.36D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.93D-03 CP: 9.95D-01 E= -6343.58012775819 Delta-E= 1.271773781282 Rises=F Damp=T DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6344.85190153947 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D+00 BMatP= 3.24D+00 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.255D+00 0.745D+00 Coeff-En: 0.667D+00 0.333D+00 Coeff: 0.322D+00 0.678D+00 Gap= -0.123 Goal= None Shift= 0.000 RMSDP=2.66D-03 MaxDP=9.03D-01 DE= 1.27D+00 OVMax= 9.90D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.78D-03 CP: 9.30D-01 -1.36D-02 E= -6334.82279031965 Delta-E= 8.757337438539 Rises=F Damp=F DIIS: error= 4.75D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6344.85190153947 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 4.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D+00 BMatP= 1.15D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.663D+00 0.335D+00 0.235D-02 Coeff: 0.663D+00 0.335D+00 0.235D-02 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=5.39D-01 DE= 8.76D+00 OVMax= 9.11D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.72D-04 CP: 9.68D-01 2.82D-01 2.25D-01 E= -6345.73571846796 Delta-E= -10.912928148304 Rises=F Damp=F DIIS: error= 2.04D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6345.73571846796 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-01 BMatP= 1.15D+00 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 Coeff-Com: 0.283D+00 0.832D-01 0.185D-02 0.632D+00 Coeff-En: 0.341D+00 0.000D+00 0.000D+00 0.659D+00 Coeff: 0.295D+00 0.662D-01 0.147D-02 0.638D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.74D-04 MaxDP=1.12D-01 DE=-1.09D+01 OVMax= 3.35D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 6.32D-04 CP: 9.87D-01 2.01D-01 1.57D-02 3.70D-01 E= -6346.22997644690 Delta-E= -0.494257978946 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.22997644690 IErMin= 5 ErrMin= 1.41D-02 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-01 BMatP= 8.31D-01 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: 0.103D+00-0.698D-01 0.148D-01 0.425D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D+00 0.677D+00 Coeff: 0.886D-01-0.600D-01 0.127D-01 0.411D+00 0.548D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.23D-04 MaxDP=9.20D-02 DE=-4.94D-01 OVMax= 3.02D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.24D-04 CP: 9.83D-01 2.15D-01 9.33D-02 5.72D-01 2.49D-01 E= -6346.48318666591 Delta-E= -0.253210219005 Rises=F Damp=F DIIS: error= 9.92D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.48318666591 IErMin= 6 ErrMin= 9.92D-03 ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 3.32D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 Coeff-Com: 0.626D-01-0.617D-01 0.679D-02 0.294D+00 0.414D+00 0.285D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.284D+00 0.716D+00 Coeff: 0.564D-01-0.556D-01 0.611D-02 0.265D+00 0.401D+00 0.327D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.55D-04 MaxDP=6.39D-02 DE=-2.53D-01 OVMax= 1.89D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 1.31D-04 CP: 9.83D-01 1.95D-01 8.43D-02 5.56D-01 4.75D-01 CP: 8.80D-02 E= -6346.61376645034 Delta-E= -0.130579784434 Rises=F Damp=F DIIS: error= 3.21D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.61376645034 IErMin= 7 ErrMin= 3.21D-03 ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: 0.330D-01-0.393D-01 0.431D-02 0.146D+00 0.212D+00 0.252D+00 Coeff-Com: 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.193D+00 Coeff-En: 0.807D+00 Coeff: 0.320D-01-0.380D-01 0.417D-02 0.142D+00 0.205D+00 0.250D+00 Coeff: 0.405D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=3.41D-02 DE=-1.31D-01 OVMax= 1.21D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 9.43D-05 CP: 9.81D-01 1.93D-01 8.81D-02 5.70D-01 4.44D-01 CP: 3.41D-01 2.93D-01 E= -6346.62949120163 Delta-E= -0.015724751293 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.62949120163 IErMin= 8 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-03 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.151D-01-0.253D-01 0.245D-03 0.485D-01 0.564D-01 0.136D+00 Coeff-Com: 0.380D+00 0.389D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.310D+00 0.690D+00 Coeff: 0.149D-01-0.249D-01 0.240D-03 0.477D-01 0.554D-01 0.133D+00 Coeff: 0.379D+00 0.394D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.20D-05 MaxDP=1.94D-02 DE=-1.57D-02 OVMax= 7.03D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 3.85D-05 CP: 9.82D-01 1.92D-01 8.79D-02 5.67D-01 4.14D-01 CP: 2.61D-01 5.42D-01 4.08D-01 E= -6346.63797793885 Delta-E= -0.008486737217 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.63797793885 IErMin= 9 ErrMin= 5.16D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-04 BMatP= 6.62D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: 0.650D-02-0.129D-01 0.502D-03 0.117D-01 0.321D-02 0.511D-01 Coeff-Com: 0.203D+00 0.282D+00 0.455D+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 0.730D-01 0.927D+00 Coeff: 0.647D-02-0.128D-01 0.500D-03 0.116D-01 0.319D-02 0.508D-01 Coeff: 0.202D+00 0.280D+00 0.458D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=5.05D-03 DE=-8.49D-03 OVMax= 1.75D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 1.48D-05 CP: 9.82D-01 1.92D-01 8.86D-02 5.69D-01 4.15D-01 CP: 2.82D-01 5.01D-01 5.18D-01 6.36D-01 E= -6346.63859839226 Delta-E= -0.000620453411 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.63859839226 IErMin=10 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 7.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.241D-02-0.528D-02 0.333D-03-0.156D-02-0.129D-01 0.497D-02 Coeff-Com: 0.598D-01 0.106D+00 0.364D+00 0.482D+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 0.254D+00 0.746D+00 Coeff: 0.241D-02-0.526D-02 0.332D-03-0.156D-02-0.128D-01 0.496D-02 Coeff: 0.597D-01 0.106D+00 0.364D+00 0.482D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.19D-03 DE=-6.20D-04 OVMax= 4.39D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 7.66D-06 CP: 9.82D-01 1.91D-01 8.89D-02 5.68D-01 4.10D-01 CP: 2.78D-01 5.12D-01 4.88D-01 7.16D-01 6.87D-01 E= -6346.63879328805 Delta-E= -0.000194895785 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -6346.63879328805 IErMin=11 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.141D-02-0.313D-02 0.271D-03-0.196D-02-0.996D-02-0.371D-02 Coeff-Com: 0.149D-01 0.326D-01 0.207D+00 0.354D+00 0.409D+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 0.842D-01 0.916D+00 Coeff: 0.141D-02-0.312D-02 0.271D-03-0.195D-02-0.994D-02-0.371D-02 Coeff: 0.149D-01 0.325D-01 0.207D+00 0.354D+00 0.410D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=5.86D-04 DE=-1.95D-04 OVMax= 1.63D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 12 Pass 1 IDiag 1: E= -6346.64058427162 Delta-E= -0.001790983577 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64058427162 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=5.86D-04 DE=-1.79D-03 OVMax= 5.91D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.64052011303 Delta-E= 0.000064158594 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64058427162 IErMin= 1 ErrMin= 5.29D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: 0.678D+00 0.322D+00 Coeff-En: 0.768D+00 0.232D+00 Coeff: 0.723D+00 0.277D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=1.78D-03 DE= 6.42D-05 OVMax= 5.16D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 7.58D-06 CP: 1.00D+00 8.03D-01 E= -6346.64060303529 Delta-E= -0.000082922255 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64060303529 IErMin= 3 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D+00 0.146D+00 0.598D+00 Coeff: 0.257D+00 0.146D+00 0.598D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=8.34D-04 DE=-8.29D-05 OVMax= 2.34D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 7.90D-01 9.75D-01 E= -6346.64059896879 Delta-E= 0.000004066498 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64060303529 IErMin= 3 ErrMin= 3.04D-05 ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01 0.396D-01 0.573D+00 0.360D+00 Coeff: 0.271D-01 0.396D-01 0.573D+00 0.360D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.66D-04 DE= 4.07D-06 OVMax= 1.62D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 8.04D-01 1.01D+00 4.21D-01 E= -6346.64060586281 Delta-E= -0.000006894026 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64060586281 IErMin= 5 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02 0.214D-01 0.406D+00 0.281D+00 0.290D+00 Coeff: 0.108D-02 0.214D-01 0.406D+00 0.281D+00 0.290D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=1.18D-04 DE=-6.89D-06 OVMax= 3.77D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 8.04D-01 1.00D+00 4.96D-01 6.22D-01 E= -6346.64060657686 Delta-E= -0.000000714044 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64060657686 IErMin= 6 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 6.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.111D-01 0.208D+00 0.146D+00 0.215D+00 0.423D+00 Coeff: -0.345D-02 0.111D-01 0.208D+00 0.146D+00 0.215D+00 0.423D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=4.60D-05 DE=-7.14D-07 OVMax= 1.24D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 8.08D-01 9.96D-01 4.52D-01 5.72D-01 CP: 5.41D-01 E= -6346.64060662972 Delta-E= -0.000000052867 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64060662972 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.588D-02 0.107D+00 0.751D-01 0.121D+00 0.296D+00 Coeff-Com: 0.397D+00 Coeff: -0.249D-02 0.588D-02 0.107D+00 0.751D-01 0.121D+00 0.296D+00 Coeff: 0.397D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.26D-05 DE=-5.29D-08 OVMax= 4.72D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 8.08D-01 9.94D-01 4.57D-01 5.47D-01 CP: 5.78D-01 7.36D-01 E= -6346.64060663536 Delta-E= -0.000000005637 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64060663536 IErMin= 8 ErrMin= 5.35D-07 ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.248D-02 0.448D-01 0.311D-01 0.528D-01 0.139D+00 Coeff-Com: 0.271D+00 0.460D+00 Coeff: -0.121D-02 0.248D-02 0.448D-01 0.311D-01 0.528D-01 0.139D+00 Coeff: 0.271D+00 0.460D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=4.92D-06 DE=-5.64D-09 OVMax= 1.47D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 8.08D-01 9.95D-01 4.56D-01 5.50D-01 CP: 5.67D-01 7.37D-01 7.24D-01 E= -6346.64060663575 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64060663575 IErMin= 9 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 5.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03 0.666D-03 0.118D-01 0.817D-02 0.154D-01 0.440D-01 Coeff-Com: 0.121D+00 0.326D+00 0.474D+00 Coeff: -0.379D-03 0.666D-03 0.118D-01 0.817D-02 0.154D-01 0.440D-01 Coeff: 0.121D+00 0.326D+00 0.474D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=6.57D-07 DE=-3.89D-10 OVMax= 3.04D-06 SCF Done: E(RB97D) = -6346.64060664 A.U. after 20 cycles NFock= 20 Conv=0.71D-08 -V/T= 2.0027 KE= 6.329849841017D+03 PE=-3.370809442656D+04 EE= 1.169835227170D+04 Leave Link 502 at Wed Oct 11 23:29:27 2017, MaxMem= 2147483648 cpu: 4206.2 (Enter /share/apps/Gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -423.98490-423.96410 -53.27772 -53.25684 -47.70358 Alpha occ. eigenvalues -- -47.70297 -47.70233 -47.68285 -47.68234 -47.68109 Alpha occ. eigenvalues -- -9.92474 -9.92205 -9.91367 -9.91322 -9.91293 Alpha occ. eigenvalues -- -9.91203 -9.91144 -9.90955 -9.90772 -9.90740 Alpha occ. eigenvalues -- -9.90666 -9.90662 -9.90487 -9.90451 -9.90403 Alpha occ. eigenvalues -- -9.90391 -9.90364 -9.90186 -9.90101 -9.90097 Alpha occ. eigenvalues -- -9.89965 -9.89869 -9.89772 -9.89736 -9.89689 Alpha occ. eigenvalues -- -9.89672 -9.89450 -9.89427 -9.89189 -9.89107 Alpha occ. eigenvalues -- -9.89098 -9.89056 -9.89011 -9.89001 -9.88909 Alpha occ. eigenvalues -- -9.88770 -9.88757 -9.88699 -9.88697 -9.88645 Alpha occ. eigenvalues -- -9.88644 -9.88455 -9.88298 -9.88276 -9.88263 Alpha occ. eigenvalues -- -9.88243 -9.87864 -9.87733 -6.74961 -6.72853 Alpha occ. eigenvalues -- -4.86054 -4.85919 -4.85624 -4.83986 -4.83837 Alpha occ. eigenvalues -- -4.83419 -1.53106 -1.53055 -1.52763 -1.52672 Alpha occ. eigenvalues -- -1.52646 -1.51020 -1.50984 -1.50657 -1.50541 Alpha occ. eigenvalues -- -1.50458 -0.78937 -0.78581 -0.78292 -0.77871 Alpha occ. eigenvalues -- -0.74228 -0.74046 -0.73906 -0.73580 -0.71703 Alpha occ. eigenvalues -- -0.71457 -0.71281 -0.71083 -0.67732 -0.67007 Alpha occ. eigenvalues -- -0.66697 -0.65968 -0.65607 -0.65469 -0.65041 Alpha occ. eigenvalues -- -0.64935 -0.62030 -0.61998 -0.61608 -0.61571 Alpha occ. eigenvalues -- -0.61446 -0.61406 -0.61183 -0.60959 -0.57842 Alpha occ. eigenvalues -- -0.56851 -0.56776 -0.56552 -0.56249 -0.55958 Alpha occ. eigenvalues -- -0.54598 -0.53985 -0.53657 -0.53222 -0.52513 Alpha occ. eigenvalues -- -0.51949 -0.50385 -0.49018 -0.48281 -0.48153 Alpha occ. eigenvalues -- -0.47881 -0.47655 -0.45018 -0.44675 -0.44343 Alpha occ. eigenvalues -- -0.43576 -0.43411 -0.43052 -0.42927 -0.42312 Alpha occ. eigenvalues -- -0.40350 -0.40198 -0.39839 -0.39605 -0.39430 Alpha occ. eigenvalues -- -0.39163 -0.39118 -0.39047 -0.38852 -0.38692 Alpha occ. eigenvalues -- -0.38634 -0.38550 -0.38123 -0.37830 -0.37752 Alpha occ. eigenvalues -- -0.37414 -0.37226 -0.37088 -0.36678 -0.36553 Alpha occ. eigenvalues -- -0.36258 -0.36214 -0.36122 -0.35919 -0.35852 Alpha occ. eigenvalues -- -0.35524 -0.35322 -0.34649 -0.34485 -0.34422 Alpha occ. eigenvalues -- -0.34171 -0.34129 -0.34028 -0.33874 -0.33747 Alpha occ. eigenvalues -- -0.33640 -0.33423 -0.33354 -0.33218 -0.32790 Alpha occ. eigenvalues -- -0.32526 -0.31978 -0.31915 -0.31505 -0.31453 Alpha occ. eigenvalues -- -0.31420 -0.31000 -0.30893 -0.30707 -0.30236 Alpha occ. eigenvalues -- -0.30115 -0.29942 -0.29891 -0.29776 -0.29638 Alpha occ. eigenvalues -- -0.29465 -0.29365 -0.29236 -0.29156 -0.28962 Alpha occ. eigenvalues -- -0.28833 -0.28626 -0.28569 -0.28209 -0.28047 Alpha occ. eigenvalues -- -0.27761 -0.27596 -0.27247 -0.27186 -0.27062 Alpha occ. eigenvalues -- -0.26416 -0.25005 -0.23402 -0.22460 -0.21681 Alpha occ. eigenvalues -- -0.21221 -0.21058 -0.20967 -0.20606 -0.20505 Alpha occ. eigenvalues -- -0.20444 -0.16953 -0.15710 Alpha virt. eigenvalues -- -0.09441 -0.05347 -0.04705 -0.04232 -0.03868 Alpha virt. eigenvalues -- -0.03447 -0.03391 -0.03029 -0.02853 -0.02253 Alpha virt. eigenvalues -- -0.01847 0.00627 0.01293 0.01527 0.02502 Alpha virt. eigenvalues -- 0.02906 0.03402 0.03554 0.03634 0.04159 Alpha virt. eigenvalues -- 0.04429 0.04680 0.04935 0.04970 0.05342 Alpha virt. eigenvalues -- 0.05892 0.06282 0.06484 0.06605 0.06790 Alpha virt. eigenvalues -- 0.06875 0.07296 0.07488 0.07728 0.08001 Alpha virt. eigenvalues -- 0.08143 0.08206 0.08448 0.08624 0.08702 Alpha virt. eigenvalues -- 0.09020 0.09326 0.09501 0.09690 0.09914 Alpha virt. eigenvalues -- 0.10194 0.10253 0.10412 0.10448 0.10664 Alpha virt. eigenvalues -- 0.10818 0.10910 0.11270 0.11482 0.11796 Alpha virt. eigenvalues -- 0.11848 0.12036 0.12184 0.12501 0.12675 Alpha virt. eigenvalues -- 0.12950 0.13234 0.13291 0.13391 0.13652 Alpha virt. eigenvalues -- 0.13675 0.13785 0.13951 0.14043 0.14225 Alpha virt. eigenvalues -- 0.14411 0.14521 0.14639 0.14845 0.14926 Alpha virt. eigenvalues -- 0.15046 0.15273 0.15538 0.15649 0.15689 Alpha virt. eigenvalues -- 0.16219 0.16393 0.16505 0.16634 0.16865 Alpha virt. eigenvalues -- 0.16925 0.16997 0.17254 0.17450 0.17651 Alpha virt. eigenvalues -- 0.17968 0.17993 0.18465 0.19044 0.19271 Alpha virt. eigenvalues -- 0.19447 0.19524 0.20175 0.20374 0.20497 Alpha virt. eigenvalues -- 0.20871 0.20961 0.21430 0.21492 0.21778 Alpha virt. eigenvalues -- 0.21909 0.22027 0.22266 0.22372 0.22614 Alpha virt. eigenvalues -- 0.22748 0.22862 0.23150 0.23188 0.23339 Alpha virt. eigenvalues -- 0.23511 0.23716 0.23841 0.23900 0.24090 Alpha virt. eigenvalues -- 0.24406 0.24675 0.24909 0.25100 0.25263 Alpha virt. eigenvalues -- 0.25753 0.25903 0.26200 0.26365 0.26615 Alpha virt. eigenvalues -- 0.26914 0.27369 0.27457 0.27577 0.27970 Alpha virt. eigenvalues -- 0.28114 0.28291 0.28496 0.28757 0.29063 Alpha virt. eigenvalues -- 0.29214 0.29550 0.29638 0.29872 0.30179 Alpha virt. eigenvalues -- 0.30725 0.30803 0.30903 0.31237 0.31488 Alpha virt. eigenvalues -- 0.31716 0.31782 0.32078 0.32351 0.32495 Alpha virt. eigenvalues -- 0.32934 0.33081 0.33161 0.33432 0.33712 Alpha virt. eigenvalues -- 0.34040 0.34162 0.34379 0.34701 0.34823 Alpha virt. eigenvalues -- 0.34946 0.35326 0.35653 0.35810 0.35993 Alpha virt. eigenvalues -- 0.36106 0.36235 0.36753 0.37068 0.37161 Alpha virt. eigenvalues -- 0.37362 0.37857 0.37929 0.38135 0.38412 Alpha virt. eigenvalues -- 0.38668 0.38855 0.39180 0.39251 0.39430 Alpha virt. eigenvalues -- 0.39689 0.39875 0.39971 0.40016 0.40094 Alpha virt. eigenvalues -- 0.40456 0.40527 0.40742 0.41161 0.41509 Alpha virt. eigenvalues -- 0.41623 0.41733 0.41980 0.42188 0.42412 Alpha virt. eigenvalues -- 0.42816 0.43202 0.43435 0.43658 0.43876 Alpha virt. eigenvalues -- 0.44096 0.44300 0.44423 0.44527 0.44775 Alpha virt. eigenvalues -- 0.44989 0.45223 0.45382 0.45711 0.45803 Alpha virt. eigenvalues -- 0.46386 0.46547 0.46699 0.46815 0.47068 Alpha virt. eigenvalues -- 0.47307 0.47371 0.47668 0.48124 0.48169 Alpha virt. eigenvalues -- 0.48502 0.48596 0.48830 0.48939 0.49250 Alpha virt. eigenvalues -- 0.49345 0.49585 0.49690 0.49826 0.50001 Alpha virt. eigenvalues -- 0.50083 0.50390 0.50607 0.50896 0.51061 Alpha virt. eigenvalues -- 0.51124 0.51235 0.51524 0.51679 0.51739 Alpha virt. eigenvalues -- 0.51822 0.52020 0.52095 0.52425 0.52609 Alpha virt. eigenvalues -- 0.52747 0.52996 0.53083 0.53143 0.53506 Alpha virt. eigenvalues -- 0.53648 0.53879 0.54076 0.54281 0.54455 Alpha virt. eigenvalues -- 0.54517 0.54614 0.54906 0.54992 0.55084 Alpha virt. eigenvalues -- 0.55215 0.55583 0.55683 0.55923 0.55976 Alpha virt. eigenvalues -- 0.56154 0.56285 0.56524 0.56664 0.56791 Alpha virt. eigenvalues -- 0.56934 0.57147 0.57223 0.57396 0.57574 Alpha virt. eigenvalues -- 0.57621 0.57662 0.57915 0.58091 0.58226 Alpha virt. eigenvalues -- 0.58340 0.58656 0.58867 0.59137 0.59200 Alpha virt. eigenvalues -- 0.59245 0.59531 0.59834 0.59934 0.60015 Alpha virt. eigenvalues -- 0.60109 0.60286 0.60695 0.60879 0.60964 Alpha virt. eigenvalues -- 0.61099 0.61379 0.61702 0.61736 0.61943 Alpha virt. eigenvalues -- 0.62092 0.62382 0.62647 0.62803 0.63171 Alpha virt. eigenvalues -- 0.63348 0.63571 0.63962 0.64364 0.64506 Alpha virt. eigenvalues -- 0.64668 0.64793 0.64839 0.65061 0.65531 Alpha virt. eigenvalues -- 0.65657 0.66041 0.66319 0.66649 0.66810 Alpha virt. eigenvalues -- 0.67004 0.67356 0.67728 0.68198 0.68391 Alpha virt. eigenvalues -- 0.68536 0.68640 0.69022 0.69341 0.69475 Alpha virt. eigenvalues -- 0.69726 0.70084 0.70354 0.70590 0.70687 Alpha virt. eigenvalues -- 0.70906 0.71029 0.71147 0.71394 0.71621 Alpha virt. eigenvalues -- 0.71771 0.71969 0.72102 0.72285 0.72477 Alpha virt. eigenvalues -- 0.72530 0.72853 0.73061 0.73127 0.73568 Alpha virt. eigenvalues -- 0.73739 0.74090 0.74281 0.74448 0.74829 Alpha virt. eigenvalues -- 0.75007 0.75184 0.75379 0.75582 0.75963 Alpha virt. eigenvalues -- 0.76021 0.76277 0.76748 0.77058 0.77359 Alpha virt. eigenvalues -- 0.77802 0.77878 0.78178 0.78413 0.78430 Alpha virt. eigenvalues -- 0.78633 0.79388 0.79447 0.79783 0.79965 Alpha virt. eigenvalues -- 0.80285 0.80368 0.80708 0.80853 0.81121 Alpha virt. eigenvalues -- 0.81385 0.81966 0.82113 0.82283 0.82484 Alpha virt. eigenvalues -- 0.82862 0.83185 0.83803 0.83992 0.84285 Alpha virt. eigenvalues -- 0.84329 0.85069 0.85177 0.85417 0.85846 Alpha virt. eigenvalues -- 0.86173 0.86242 0.86659 0.86759 0.87027 Alpha virt. eigenvalues -- 0.87137 0.87523 0.87729 0.87967 0.88073 Alpha virt. eigenvalues -- 0.88392 0.88835 0.89045 0.89264 0.89671 Alpha virt. eigenvalues -- 0.90076 0.90147 0.90518 0.90987 0.91203 Alpha virt. eigenvalues -- 0.91734 0.92011 0.92358 0.92650 0.92920 Alpha virt. eigenvalues -- 0.92933 0.93206 0.93615 0.93995 0.94256 Alpha virt. eigenvalues -- 0.94555 0.95093 0.95588 0.95799 0.95972 Alpha virt. eigenvalues -- 0.96193 0.96547 0.96617 0.97182 0.97704 Alpha virt. eigenvalues -- 0.98080 0.98147 0.98449 0.98769 0.99209 Alpha virt. eigenvalues -- 0.99470 0.99850 1.00340 1.00500 1.00760 Alpha virt. eigenvalues -- 1.01239 1.01341 1.01430 1.01616 1.02096 Alpha virt. eigenvalues -- 1.02220 1.02449 1.02553 1.02878 1.02971 Alpha virt. eigenvalues -- 1.03571 1.03772 1.03871 1.03987 1.04151 Alpha virt. eigenvalues -- 1.04293 1.04981 1.05232 1.05356 1.05593 Alpha virt. eigenvalues -- 1.05632 1.06018 1.06314 1.06543 1.06779 Alpha virt. eigenvalues -- 1.07023 1.07651 1.08033 1.08090 1.08576 Alpha virt. eigenvalues -- 1.08845 1.09162 1.09513 1.09911 1.10118 Alpha virt. eigenvalues -- 1.10318 1.10471 1.10643 1.10726 1.11118 Alpha virt. eigenvalues -- 1.11585 1.11763 1.11926 1.12040 1.12372 Alpha virt. eigenvalues -- 1.12532 1.12947 1.13159 1.13641 1.13741 Alpha virt. eigenvalues -- 1.13995 1.14771 1.15132 1.15181 1.15276 Alpha virt. eigenvalues -- 1.15442 1.15704 1.15881 1.15948 1.16229 Alpha virt. eigenvalues -- 1.16481 1.16680 1.16903 1.17079 1.17513 Alpha virt. eigenvalues -- 1.17594 1.17885 1.18099 1.18273 1.18620 Alpha virt. eigenvalues -- 1.18711 1.19275 1.19308 1.19590 1.19716 Alpha virt. eigenvalues -- 1.19873 1.20252 1.20338 1.20436 1.20673 Alpha virt. eigenvalues -- 1.21149 1.21181 1.21497 1.21783 1.22365 Alpha virt. eigenvalues -- 1.22518 1.22803 1.23011 1.23272 1.23609 Alpha virt. eigenvalues -- 1.23627 1.24020 1.24385 1.24575 1.24742 Alpha virt. eigenvalues -- 1.24951 1.25179 1.25298 1.25410 1.26078 Alpha virt. eigenvalues -- 1.26268 1.26428 1.26949 1.27301 1.27370 Alpha virt. eigenvalues -- 1.27434 1.27981 1.28111 1.28952 1.29084 Alpha virt. eigenvalues -- 1.29421 1.29546 1.29922 1.30473 1.30793 Alpha virt. eigenvalues -- 1.31150 1.31217 1.31582 1.32010 1.32069 Alpha virt. eigenvalues -- 1.32646 1.33035 1.33313 1.33544 1.33882 Alpha virt. eigenvalues -- 1.33959 1.34503 1.35054 1.35160 1.35693 Alpha virt. eigenvalues -- 1.35913 1.36426 1.36795 1.36848 1.37313 Alpha virt. eigenvalues -- 1.37500 1.38029 1.38391 1.38912 1.39025 Alpha virt. eigenvalues -- 1.39339 1.39482 1.40047 1.40185 1.40663 Alpha virt. eigenvalues -- 1.40838 1.41220 1.41795 1.41932 1.42053 Alpha virt. eigenvalues -- 1.42573 1.42910 1.42923 1.43236 1.43424 Alpha virt. eigenvalues -- 1.43628 1.44042 1.44174 1.44347 1.44387 Alpha virt. eigenvalues -- 1.44714 1.44795 1.44876 1.45351 1.45876 Alpha virt. eigenvalues -- 1.46231 1.46699 1.46765 1.47298 1.47755 Alpha virt. eigenvalues -- 1.48489 1.48753 1.49136 1.49258 1.49681 Alpha virt. eigenvalues -- 1.49954 1.50146 1.50653 1.51077 1.51277 Alpha virt. eigenvalues -- 1.51396 1.51876 1.52380 1.52557 1.52834 Alpha virt. eigenvalues -- 1.53319 1.53993 1.54370 1.54802 1.55113 Alpha virt. eigenvalues -- 1.55862 1.55943 1.56237 1.56606 1.57147 Alpha virt. eigenvalues -- 1.57246 1.57453 1.57690 1.58421 1.58593 Alpha virt. eigenvalues -- 1.59403 1.59418 1.60711 1.61398 1.62534 Alpha virt. eigenvalues -- 1.63742 1.64254 1.64836 1.65184 1.65837 Alpha virt. eigenvalues -- 1.65960 1.66588 1.67048 1.67146 1.67365 Alpha virt. eigenvalues -- 1.67882 1.68337 1.68585 1.68666 1.69092 Alpha virt. eigenvalues -- 1.70231 1.71324 1.71714 1.72105 1.73133 Alpha virt. eigenvalues -- 1.73396 1.73948 1.74444 1.74633 1.75081 Alpha virt. eigenvalues -- 1.75392 1.75715 1.76053 1.76115 1.76592 Alpha virt. eigenvalues -- 1.76984 1.77042 1.77363 1.77524 1.78073 Alpha virt. eigenvalues -- 1.78164 1.78487 1.79105 1.79660 1.79762 Alpha virt. eigenvalues -- 1.80398 1.80933 1.81468 1.81789 1.82131 Alpha virt. eigenvalues -- 1.82455 1.82650 1.82714 1.82933 1.83386 Alpha virt. eigenvalues -- 1.83690 1.83956 1.84159 1.84506 1.84836 Alpha virt. eigenvalues -- 1.85183 1.85780 1.85911 1.86162 1.86367 Alpha virt. eigenvalues -- 1.86665 1.86830 1.86889 1.87731 1.87988 Alpha virt. eigenvalues -- 1.87996 1.88058 1.88408 1.88921 1.89162 Alpha virt. eigenvalues -- 1.89857 1.90721 1.90800 1.91478 1.92338 Alpha virt. eigenvalues -- 1.93024 1.93568 1.93984 1.94727 1.94957 Alpha virt. eigenvalues -- 1.95480 1.96183 1.96350 1.98432 2.00988 Alpha virt. eigenvalues -- 2.01955 2.02604 2.02807 2.03551 2.03721 Alpha virt. eigenvalues -- 2.03768 2.04209 2.04765 2.05000 2.05207 Alpha virt. eigenvalues -- 2.06275 2.06394 2.06624 2.06903 2.07625 Alpha virt. eigenvalues -- 2.08514 2.08899 2.09338 2.09903 2.10156 Alpha virt. eigenvalues -- 2.11288 2.11496 2.11726 2.12122 2.12683 Alpha virt. eigenvalues -- 2.13180 2.13786 2.14268 2.14854 2.15094 Alpha virt. eigenvalues -- 2.15240 2.15686 2.15939 2.16151 2.16446 Alpha virt. eigenvalues -- 2.16524 2.16768 2.16863 2.17492 2.17607 Alpha virt. eigenvalues -- 2.17932 2.18222 2.18497 2.18635 2.18789 Alpha virt. eigenvalues -- 2.19200 2.19421 2.19821 2.20382 2.20582 Alpha virt. eigenvalues -- 2.20837 2.21136 2.21241 2.21282 2.21850 Alpha virt. eigenvalues -- 2.22040 2.22182 2.22890 2.23110 2.23349 Alpha virt. eigenvalues -- 2.23529 2.23806 2.23962 2.24569 2.24987 Alpha virt. eigenvalues -- 2.25430 2.25810 2.26029 2.26661 2.26697 Alpha virt. eigenvalues -- 2.26893 2.27348 2.27454 2.27693 2.27940 Alpha virt. eigenvalues -- 2.28300 2.28419 2.28608 2.28739 2.29182 Alpha virt. eigenvalues -- 2.29351 2.29453 2.29885 2.30127 2.30250 Alpha virt. eigenvalues -- 2.31112 2.31347 2.32251 2.32964 2.33191 Alpha virt. eigenvalues -- 2.33616 2.33925 2.34159 2.34505 2.34827 Alpha virt. eigenvalues -- 2.35185 2.35545 2.36140 2.36816 2.36935 Alpha virt. eigenvalues -- 2.37130 2.37969 2.38057 2.38512 2.40728 Alpha virt. eigenvalues -- 2.41116 2.42194 2.42669 2.42848 2.44363 Alpha virt. eigenvalues -- 2.44903 2.45117 2.46128 2.46256 2.46884 Alpha virt. eigenvalues -- 2.47623 2.48162 2.49176 2.49296 2.49658 Alpha virt. eigenvalues -- 2.50223 2.50891 2.51259 2.51306 2.51675 Alpha virt. eigenvalues -- 2.52282 2.52386 2.52634 2.52869 2.53404 Alpha virt. eigenvalues -- 2.53836 2.54014 2.54395 2.54660 2.54930 Alpha virt. eigenvalues -- 2.55181 2.55632 2.55952 2.56177 2.56422 Alpha virt. eigenvalues -- 2.56576 2.57134 2.57255 2.57915 2.58100 Alpha virt. eigenvalues -- 2.58249 2.58763 2.59006 2.59300 2.59821 Alpha virt. eigenvalues -- 2.60450 2.60819 2.61626 2.61684 2.62088 Alpha virt. eigenvalues -- 2.62235 2.62870 2.63098 2.63275 2.63495 Alpha virt. eigenvalues -- 2.63947 2.64173 2.64571 2.64906 2.66013 Alpha virt. eigenvalues -- 2.66114 2.66428 2.66704 2.67419 2.67670 Alpha virt. eigenvalues -- 2.68032 2.68943 2.69549 2.69583 2.70720 Alpha virt. eigenvalues -- 2.71367 2.72158 2.72733 2.73168 2.73242 Alpha virt. eigenvalues -- 2.73806 2.74093 2.74902 2.75215 2.75268 Alpha virt. eigenvalues -- 2.75854 2.76378 2.77099 2.77692 2.77955 Alpha virt. eigenvalues -- 2.78029 2.78303 2.79041 2.79151 2.79577 Alpha virt. eigenvalues -- 2.79917 2.80540 2.80924 2.81759 2.82520 Alpha virt. eigenvalues -- 2.82662 2.83091 2.83576 2.84234 2.84457 Alpha virt. eigenvalues -- 2.86370 2.87720 2.88257 2.88657 2.89290 Alpha virt. eigenvalues -- 2.90458 2.90734 2.91691 2.92006 2.92464 Alpha virt. eigenvalues -- 2.92877 2.93285 2.93945 2.94348 2.94865 Alpha virt. eigenvalues -- 2.95484 2.95616 2.95805 2.96150 2.97166 Alpha virt. eigenvalues -- 2.97568 2.98002 2.98775 2.99042 2.99647 Alpha virt. eigenvalues -- 2.99792 3.00892 3.01135 3.01758 3.02192 Alpha virt. eigenvalues -- 3.03223 3.05354 3.05455 3.06036 3.06453 Alpha virt. eigenvalues -- 3.06603 3.07104 3.07202 3.07670 3.07954 Alpha virt. eigenvalues -- 3.08635 3.08782 3.09178 3.09338 3.09643 Alpha virt. eigenvalues -- 3.10023 3.10196 3.11047 3.11555 3.12538 Alpha virt. eigenvalues -- 3.12755 3.13085 3.13441 3.13551 3.13880 Alpha virt. eigenvalues -- 3.13972 3.14394 3.15386 3.15769 3.15827 Alpha virt. eigenvalues -- 3.16151 3.16536 3.16618 3.16913 3.17164 Alpha virt. eigenvalues -- 3.17553 3.17715 3.17927 3.18509 3.18692 Alpha virt. eigenvalues -- 3.19055 3.20253 3.20607 3.20650 3.20953 Alpha virt. eigenvalues -- 3.21135 3.21637 3.21862 3.21983 3.22617 Alpha virt. eigenvalues -- 3.22744 3.22841 3.23020 3.23233 3.23588 Alpha virt. eigenvalues -- 3.23719 3.24215 3.24324 3.24562 3.24716 Alpha virt. eigenvalues -- 3.24917 3.25081 3.25407 3.25857 3.26623 Alpha virt. eigenvalues -- 3.26952 3.27125 3.27526 3.27988 3.28069 Alpha virt. eigenvalues -- 3.28544 3.28800 3.29655 3.29785 3.30013 Alpha virt. eigenvalues -- 3.30615 3.31611 3.31979 3.32906 3.33770 Alpha virt. eigenvalues -- 3.33950 3.34540 3.35477 3.35722 3.35799 Alpha virt. eigenvalues -- 3.35933 3.36474 3.36655 3.37553 3.37707 Alpha virt. eigenvalues -- 3.37857 3.38384 3.38486 3.39008 3.39068 Alpha virt. eigenvalues -- 3.39506 3.39697 3.40368 3.40700 3.40939 Alpha virt. eigenvalues -- 3.41289 3.41564 3.41598 3.42099 3.42235 Alpha virt. eigenvalues -- 3.42554 3.42759 3.42800 3.42896 3.43114 Alpha virt. eigenvalues -- 3.43361 3.43499 3.43707 3.43816 3.44110 Alpha virt. eigenvalues -- 3.44648 3.44940 3.45023 3.45159 3.45519 Alpha virt. eigenvalues -- 3.45661 3.45950 3.46194 3.46794 3.46984 Alpha virt. eigenvalues -- 3.47110 3.47398 3.47698 3.47901 3.48109 Alpha virt. eigenvalues -- 3.48699 3.48818 3.48945 3.49246 3.49294 Alpha virt. eigenvalues -- 3.49814 3.50021 3.50339 3.50562 3.50744 Alpha virt. eigenvalues -- 3.50872 3.50928 3.51426 3.51483 3.51748 Alpha virt. eigenvalues -- 3.51996 3.52272 3.52440 3.52567 3.52678 Alpha virt. eigenvalues -- 3.52788 3.53294 3.53579 3.53643 3.54275 Alpha virt. eigenvalues -- 3.54548 3.54914 3.55282 3.55740 3.56168 Alpha virt. eigenvalues -- 3.56171 3.56644 3.56840 3.56910 3.57404 Alpha virt. eigenvalues -- 3.57759 3.58083 3.58248 3.58551 3.58870 Alpha virt. eigenvalues -- 3.59233 3.59506 3.59833 3.60228 3.60750 Alpha virt. eigenvalues -- 3.60916 3.61278 3.61467 3.61997 3.62054 Alpha virt. eigenvalues -- 3.62270 3.62621 3.62868 3.62963 3.63273 Alpha virt. eigenvalues -- 3.63553 3.63675 3.63990 3.64177 3.64414 Alpha virt. eigenvalues -- 3.64887 3.65101 3.65167 3.65585 3.65777 Alpha virt. eigenvalues -- 3.66039 3.66443 3.67003 3.67220 3.67253 Alpha virt. eigenvalues -- 3.67753 3.67949 3.68362 3.69068 3.69133 Alpha virt. eigenvalues -- 3.69282 3.69430 3.69765 3.70048 3.70411 Alpha virt. eigenvalues -- 3.70733 3.71021 3.71933 3.72685 3.72925 Alpha virt. eigenvalues -- 3.73786 3.73939 3.75603 3.76105 3.76628 Alpha virt. eigenvalues -- 3.76924 3.77317 3.77393 3.77649 3.77860 Alpha virt. eigenvalues -- 3.78375 3.78922 3.79313 3.79823 3.80639 Alpha virt. eigenvalues -- 3.80703 3.80912 3.81507 3.81768 3.82431 Alpha virt. eigenvalues -- 3.82605 3.83194 3.83578 3.83817 3.83933 Alpha virt. eigenvalues -- 3.85247 3.85493 3.86006 3.86657 3.87027 Alpha virt. eigenvalues -- 3.87654 3.87917 3.88616 3.88820 3.89514 Alpha virt. eigenvalues -- 3.90119 3.90735 3.91901 3.92866 3.94283 Alpha virt. eigenvalues -- 3.95120 3.96247 3.96629 3.97203 3.98665 Alpha virt. eigenvalues -- 3.98785 3.99874 4.00511 4.01475 4.01695 Alpha virt. eigenvalues -- 4.02249 4.02429 4.02757 4.03153 4.03412 Alpha virt. eigenvalues -- 4.03934 4.04265 4.04867 4.05641 4.06847 Alpha virt. eigenvalues -- 4.07124 4.08661 4.11674 4.11921 4.12129 Alpha virt. eigenvalues -- 4.12150 4.12300 4.12467 4.12732 4.12843 Alpha virt. eigenvalues -- 4.13120 4.13240 4.13533 4.13735 4.14217 Alpha virt. eigenvalues -- 4.14704 4.14775 4.15093 4.15588 4.15955 Alpha virt. eigenvalues -- 4.16139 4.16781 4.17197 4.17380 4.17775 Alpha virt. eigenvalues -- 4.17881 4.18118 4.18274 4.19530 4.19805 Alpha virt. eigenvalues -- 4.19935 4.20392 4.21126 4.21262 4.21664 Alpha virt. eigenvalues -- 4.22341 4.22465 4.23964 4.24340 4.24845 Alpha virt. eigenvalues -- 4.25592 4.26633 4.27068 4.27155 4.27607 Alpha virt. eigenvalues -- 4.27976 4.31436 4.31856 4.33663 4.34627 Alpha virt. eigenvalues -- 4.36177 4.36380 4.37105 4.37608 4.38273 Alpha virt. eigenvalues -- 4.38651 4.39048 4.39376 4.40257 4.40644 Alpha virt. eigenvalues -- 4.40955 4.41000 4.41840 4.42827 4.46744 Alpha virt. eigenvalues -- 4.47260 4.48492 4.49208 4.52209 4.52732 Alpha virt. eigenvalues -- 4.52914 4.53149 4.57589 4.58416 4.59431 Alpha virt. eigenvalues -- 4.60109 4.71978 4.72567 4.72842 4.73611 Alpha virt. eigenvalues -- 4.79897 4.80114 4.80814 4.81506 5.15724 Alpha virt. eigenvalues -- 5.16455 5.16832 5.17023 6.19068 6.25068 Alpha virt. eigenvalues -- 6.32756 6.34247 6.40598 6.42973 6.74344 Alpha virt. eigenvalues -- 6.82171 14.52196 23.47916 23.48453 23.49654 Alpha virt. eigenvalues -- 23.50742 23.69421 23.69900 23.70236 23.70372 Alpha virt. eigenvalues -- 23.71007 23.71151 23.71457 23.71742 23.84436 Alpha virt. eigenvalues -- 23.84492 23.85007 23.85096 23.85420 23.85520 Alpha virt. eigenvalues -- 23.85647 23.85786 23.86692 23.86743 23.87574 Alpha virt. eigenvalues -- 23.87929 23.88143 23.88323 23.89077 23.89488 Alpha virt. eigenvalues -- 23.90910 23.91111 23.91416 23.91605 23.92168 Alpha virt. eigenvalues -- 23.92339 23.92683 23.93500 23.94842 23.95727 Alpha virt. eigenvalues -- 23.96003 23.97363 23.97691 23.99410 23.99646 Alpha virt. eigenvalues -- 24.00998 24.03916 24.04166 24.04488 24.05027 Alpha virt. eigenvalues -- 47.80430 47.87604 242.32512 242.39383 242.46698 Alpha virt. eigenvalues -- 242.47711 242.52334 242.56297 900.60319 900.68691 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.536054 2 C 0.188762 3 C -0.041548 4 H 0.041855 5 C -0.076764 6 H 0.043647 7 C -0.048106 8 H 0.042092 9 C 0.181224 10 C -0.165877 11 H 0.093784 12 C -0.223892 13 H 0.125466 14 H 0.070268 15 H 0.075562 16 C -0.222877 17 H 0.087939 18 H 0.082702 19 H 0.075439 20 C -0.179485 21 H 0.078481 22 C -0.220262 23 H 0.092811 24 H 0.081256 25 H 0.074776 26 C -0.207320 27 H 0.094417 28 H 0.077278 29 H 0.078982 30 C -0.618003 31 C 0.178463 32 C -0.030045 33 H 0.046183 34 C -0.084384 35 H 0.043256 36 C -0.044844 37 H 0.041695 38 C 0.172730 39 C -0.151209 40 H 0.097748 41 C -0.206893 42 H 0.104483 43 H 0.068119 44 H 0.078184 45 C -0.226931 46 H 0.091904 47 H 0.082456 48 H 0.071637 49 C -0.164524 50 H 0.079169 51 C -0.222695 52 H 0.128507 53 H 0.070860 54 H 0.073559 55 C -0.213248 56 H 0.094822 57 H 0.079302 58 H 0.075258 59 C -0.457612 60 C 0.181239 61 C -0.065500 62 H 0.034858 63 C -0.081231 64 H 0.040133 65 C -0.045252 66 H 0.039693 67 C 0.191723 68 C -0.141704 69 H 0.063826 70 C -0.222400 71 H 0.126032 72 H 0.070311 73 H 0.070794 74 C -0.213791 75 H 0.091079 76 H 0.078372 77 H 0.074902 78 C -0.190866 79 H 0.075754 80 H 0.079248 81 H 0.078914 82 C -0.176000 83 H 0.100857 84 C -0.233777 85 H 0.090007 86 H 0.081856 87 H 0.077603 88 C 0.112863 89 C -0.043861 90 H 0.035011 91 C -0.091026 92 H 0.039911 93 C -0.039682 94 H 0.041178 95 C 0.188516 96 C -0.145509 97 H 0.083850 98 C -0.223539 99 H 0.126249 100 H 0.068540 101 H 0.073042 102 C -0.218758 103 H 0.088797 104 H 0.077755 105 H 0.073861 106 C -0.068682 107 H -0.029929 108 C -0.230106 109 H 0.096415 110 H 0.088082 111 H 0.078579 112 C -0.208591 113 H 0.107969 114 H 0.076429 115 H 0.090365 116 As 0.372777 117 As 0.160925 118 C -0.514385 119 Sn 0.433768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.536054 2 C 0.188762 3 C 0.000307 5 C -0.033117 7 C -0.006013 9 C 0.181224 10 C -0.072093 12 C 0.047404 16 C 0.023203 20 C -0.101004 22 C 0.028580 26 C 0.043357 30 C -0.618003 31 C 0.178463 32 C 0.016138 34 C -0.041127 36 C -0.003150 38 C 0.172730 39 C -0.053461 41 C 0.043893 45 C 0.019066 49 C -0.085354 51 C 0.050231 55 C 0.036134 59 C -0.457612 60 C 0.181239 61 C -0.030642 63 C -0.041097 65 C -0.005559 67 C 0.191723 68 C -0.077878 70 C 0.044737 74 C 0.030562 78 C 0.043050 82 C -0.075143 84 C 0.015690 88 C 0.112863 89 C -0.008850 91 C -0.051114 93 C 0.001496 95 C 0.188516 96 C -0.061659 98 C 0.044292 102 C 0.021655 106 C -0.098611 108 C 0.032971 112 C 0.066172 116 As 0.372777 117 As 0.160925 118 C -0.514385 119 Sn 0.433768 Electronic spatial extent (au): = 34727.8089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3363 Y= -0.3842 Z= 0.4567 Tot= 1.4635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -342.1612 YY= -337.9198 ZZ= -350.6722 XY= 1.7859 XZ= -1.6194 YZ= -0.8506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4232 YY= 5.6646 ZZ= -7.0878 XY= 1.7859 XZ= -1.6194 YZ= -0.8506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.2845 YYY= -33.9265 ZZZ= -90.8830 XYY= -7.2085 XXY= -18.4253 XXZ= -64.7926 XZZ= 3.5306 YZZ= -9.4810 YYZ= -28.2583 XYZ= -24.7887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27786.1132 YYYY= -11425.1241 ZZZZ= -9208.4099 XXXY= 89.7522 XXXZ= 138.2239 YYYX= 44.1215 YYYZ= 100.7055 ZZZX= -93.8546 ZZZY= 50.8766 XXYY= -6528.7371 XXZZ= -5818.4664 YYZZ= -3345.0168 XXYZ= 55.9858 YYXZ= -4.7147 ZZXY= -73.9285 N-N= 9.333251707208D+03 E-N=-3.370809414797D+04 KE= 6.329849841017D+03 Leave Link 601 at Wed Oct 11 23:29:28 2017, MaxMem= 2147483648 cpu: 6.7 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 131014 LenP2D= 272127. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Oct 11 23:29:32 2017, MaxMem= 2147483648 cpu: 31.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 11 23:29:33 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Wed Oct 11 23:30:40 2017, MaxMem= 2147483648 cpu: 532.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.25728704D-01-1.51156676D-01 1.79696049D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219401 0.000360749 0.002469807 2 6 0.002849033 0.002070209 0.003117884 3 6 -0.000967446 0.000544106 -0.000338252 4 1 0.000158674 -0.000086409 0.000020351 5 6 0.000021442 0.000193806 0.000104079 6 1 0.000000109 -0.000008706 0.000016097 7 6 -0.000439338 -0.000894811 -0.000449832 8 1 0.000041183 0.000134112 0.000075785 9 6 0.003941569 -0.000462240 0.001898861 10 6 -0.000819645 0.000296228 -0.000005599 11 1 0.001388227 0.000793784 0.000578014 12 6 0.000063859 0.000060846 -0.000183091 13 1 0.000114739 -0.000371227 0.000372622 14 1 -0.000053145 -0.000013317 0.000078645 15 1 0.000009599 0.000080408 0.000129728 16 6 0.000179413 0.000175812 0.000259272 17 1 -0.000044253 -0.000017659 -0.000023393 18 1 -0.000026334 0.000042809 -0.000081591 19 1 -0.000109099 -0.000080049 -0.000041522 20 6 -0.000346845 0.000026549 0.000022940 21 1 0.000417292 0.000338737 0.000726301 22 6 0.000492697 0.000207039 0.000004139 23 1 -0.000263800 0.000553383 0.000544544 24 1 0.000036896 -0.000122556 0.000046147 25 1 -0.000240283 -0.000053188 -0.000052525 26 6 -0.000358275 0.000053288 0.000575123 27 1 0.000140168 0.000247925 -0.000384510 28 1 0.000113874 0.000083191 -0.000099648 29 1 0.000116899 -0.000090661 -0.000115857 30 6 -0.005319532 0.001222935 0.002007557 31 6 -0.000522886 -0.002781015 -0.003552324 32 6 -0.000629683 0.000022502 0.000752028 33 1 0.000186585 0.000046926 0.000014098 34 6 0.000077883 -0.000068555 0.000032275 35 1 -0.000028057 0.000027416 -0.000026339 36 6 0.000063309 0.000690509 0.000568044 37 1 -0.000016353 -0.000046385 0.000056297 38 6 0.001902349 -0.000058796 -0.003051257 39 6 0.000243837 -0.000032673 0.000961927 40 1 0.000415155 -0.000272934 -0.000804806 41 6 0.000635726 -0.000329449 -0.000804850 42 1 0.000354603 -0.000344660 0.000319520 43 1 0.000027528 -0.000163685 0.000056406 44 1 0.000520171 -0.000376283 -0.000624539 45 6 0.000251543 -0.000524508 -0.000490901 46 1 -0.000758248 -0.000979332 -0.000449642 47 1 0.000163283 0.000255078 -0.000254081 48 1 0.000096460 -0.000228203 0.000020490 49 6 -0.000718005 0.000380756 0.000228502 50 1 0.000738747 -0.000976786 -0.002652995 51 6 0.000307882 -0.000195457 -0.000137503 52 1 0.000370437 0.000334629 -0.000681874 53 1 -0.000091978 0.000097675 -0.000083245 54 1 -0.000019880 -0.000180253 -0.000102916 55 6 0.000000080 -0.000686848 -0.000922974 56 1 0.001200738 -0.000010308 0.000053976 57 1 -0.000082026 -0.000073019 0.000128391 58 1 0.000185373 0.000000717 0.000153686 59 6 0.002609370 -0.002348260 -0.002941117 60 6 -0.000992341 -0.001024965 0.002181405 61 6 0.000388389 -0.000283486 -0.000090180 62 1 -0.000066991 0.000066550 0.000050728 63 6 0.000042108 -0.000167928 -0.000062805 64 1 -0.000031174 -0.000008604 -0.000006602 65 6 0.000481562 0.000344964 -0.000379068 66 1 0.000029756 -0.000084841 0.000091993 67 6 -0.001829630 0.000908890 0.001445074 68 6 0.000759695 0.000260294 0.000180974 69 1 -0.001954600 0.000399620 0.002254973 70 6 -0.000183726 -0.000184580 -0.000036110 71 1 -0.000114961 0.000150227 0.000297189 72 1 0.000023857 0.000055400 0.000046293 73 1 -0.000013561 -0.000087226 0.000050289 74 6 -0.000014172 -0.000338653 0.000499310 75 1 0.000008776 0.000044974 -0.000284391 76 1 -0.000000868 -0.000020960 -0.000062376 77 1 -0.000059661 0.000061652 -0.000164881 78 6 0.000202619 -0.000014765 0.000268760 79 1 -0.000069621 -0.000122510 0.000036997 80 1 -0.000064945 -0.000048375 -0.000001196 81 1 -0.000318946 0.000223514 0.000041154 82 6 0.000260857 0.000448017 -0.000560757 83 1 0.000025173 0.000835812 0.001153233 84 6 -0.000154686 0.000291308 0.000097379 85 1 -0.000043789 -0.000023460 -0.000072172 86 1 0.000092275 -0.000020783 0.000003268 87 1 0.000056566 -0.000067412 -0.000108252 88 6 0.000308261 0.001699579 -0.002793064 89 6 0.000150196 -0.000286732 0.000519858 90 1 0.000015500 -0.000078135 0.000157866 91 6 0.000044918 0.000275444 -0.000152530 92 1 0.000023867 -0.000010323 -0.000021126 93 6 -0.000096894 -0.000394563 0.000558752 94 1 0.000088961 -0.000029614 0.000147379 95 6 -0.002270379 0.000412269 -0.002191498 96 6 0.001049667 -0.000453783 0.000231191 97 1 -0.000133683 0.000253700 -0.001044646 98 6 -0.000041859 0.000110337 0.000025989 99 1 -0.000119059 -0.000034359 -0.000248816 100 1 0.000035645 -0.000054961 -0.000063674 101 1 0.000089605 0.000034954 0.000003586 102 6 -0.000022400 0.000131965 -0.000207350 103 1 -0.000054700 -0.000062866 0.000050414 104 1 0.000046565 0.000066566 0.000037995 105 1 -0.000035485 -0.000039839 -0.000040196 106 6 -0.000648278 0.001267355 -0.002429027 107 1 0.001259608 -0.000010492 0.000890393 108 6 -0.000010784 0.000056851 0.000342511 109 1 0.000366632 0.000002169 -0.000117474 110 1 -0.000229541 -0.000166080 -0.000074281 111 1 0.000016775 -0.000057499 -0.000192937 112 6 -0.000991507 0.000179859 0.000986518 113 1 -0.000024531 0.000408461 0.000140703 114 1 -0.000040374 0.000113207 0.000161065 115 1 -0.001092108 -0.000219221 -0.000771992 116 33 -0.005323794 0.002196882 0.004605744 117 33 -0.006922308 0.007832324 0.007631642 118 6 0.005284468 -0.003878977 0.000368811 119 50 0.005456842 -0.007321042 -0.010418389 ------------------------------------------------------------------- Cartesian Forces: Max 0.010418389 RMS 0.001392664 Leave Link 716 at Wed Oct 11 23:30:40 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 0.033935673 RMS 0.002205758 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 = .22058D-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 0.00230 0.00245 Eigenvalues --- 0.00256 0.00258 0.00288 0.00382 0.00410 Eigenvalues --- 0.00413 0.00431 0.00434 0.00444 0.00454 Eigenvalues --- 0.00486 0.01261 0.01268 0.01269 0.01282 Eigenvalues --- 0.01339 0.01341 0.01341 0.01354 0.01361 Eigenvalues --- 0.01362 0.01363 0.01365 0.01823 0.01828 Eigenvalues --- 0.01833 0.01842 0.02019 0.02019 0.02020 Eigenvalues --- 0.02023 0.02119 0.02122 0.02123 0.02129 Eigenvalues --- 0.02131 0.02137 0.02140 0.02141 0.02158 Eigenvalues --- 0.02160 0.02169 0.02172 0.02189 0.02189 Eigenvalues --- 0.02203 0.02207 0.03488 0.03555 0.03597 Eigenvalues --- 0.03635 0.03663 0.03681 0.03793 0.03870 Eigenvalues --- 0.04814 0.04818 0.04824 0.04835 0.04841 Eigenvalues --- 0.04842 0.04863 0.04930 0.05348 0.05366 Eigenvalues --- 0.05377 0.05381 0.05386 0.05401 0.05402 Eigenvalues --- 0.05404 0.05423 0.05441 0.05473 0.05473 Eigenvalues --- 0.05481 0.05482 0.05483 0.05496 0.05502 Eigenvalues --- 0.05519 0.05521 0.05544 0.05556 0.05564 Eigenvalues --- 0.05564 0.05565 0.05571 0.05572 0.05573 Eigenvalues --- 0.05575 0.05580 0.05583 0.05584 0.05588 Eigenvalues --- 0.05594 0.05596 0.05604 0.05606 0.05615 Eigenvalues --- 0.05654 0.05664 0.05695 0.06224 0.07790 Eigenvalues --- 0.10957 0.14123 0.14123 0.14123 0.14123 Eigenvalues --- 0.14799 0.15998 0.15998 0.15998 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 0.16000 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 0.16525 0.16606 0.16771 0.16925 Eigenvalues --- 0.16931 0.16950 0.17014 0.17151 0.18095 Eigenvalues --- 0.18238 0.18305 0.18316 0.18370 0.18412 Eigenvalues --- 0.18585 0.18701 0.20563 0.22082 0.22082 Eigenvalues --- 0.22082 0.22083 0.23425 0.23432 0.23440 Eigenvalues --- 0.23442 0.24817 0.24825 0.24836 0.24882 Eigenvalues --- 0.24900 0.24907 0.24966 0.24976 0.24991 Eigenvalues --- 0.24994 0.24997 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28197 0.28215 0.28265 0.28280 0.28301 Eigenvalues --- 0.28323 0.28346 0.28369 0.28389 0.28450 Eigenvalues --- 0.28461 0.28476 0.28476 0.28575 0.28646 Eigenvalues --- 0.28867 0.29516 0.29709 0.29732 0.29862 Eigenvalues --- 0.29883 0.29951 0.30022 0.30256 0.33591 Eigenvalues --- 0.33757 0.33774 0.33787 0.33794 0.33798 Eigenvalues --- 0.33808 0.33811 0.33812 0.33821 0.33823 Eigenvalues --- 0.33824 0.33826 0.33827 0.33831 0.33837 Eigenvalues --- 0.33842 0.33849 0.33849 0.33851 0.33862 Eigenvalues --- 0.33866 0.33875 0.33879 0.33881 0.33894 Eigenvalues --- 0.33901 0.33905 0.33913 0.33927 0.33932 Eigenvalues --- 0.33933 0.33934 0.33945 0.33946 0.33956 Eigenvalues --- 0.33956 0.34035 0.34060 0.34074 0.34090 Eigenvalues --- 0.34132 0.34153 0.34163 0.34186 0.34211 Eigenvalues --- 0.34211 0.34218 0.34234 0.34267 0.34285 Eigenvalues --- 0.34289 0.34315 0.34401 0.34576 0.34878 Eigenvalues --- 0.34909 0.34926 0.34939 0.34942 0.34944 Eigenvalues --- 0.34982 0.34993 0.35024 0.35037 0.35038 Eigenvalues --- 0.35044 0.35077 0.39618 0.39655 0.39762 Eigenvalues --- 0.39801 0.40456 0.40582 0.40593 0.40637 Eigenvalues --- 0.43259 0.43289 0.43339 0.43357 0.45351 Eigenvalues --- 0.45360 0.45385 0.45446 0.45510 0.45521 Eigenvalues --- 0.45669 0.45676 0.46681 0.46686 0.46840 Eigenvalues --- 0.46874 RFO step: Lambda=-1.70854564D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.30255660 RMS(Int)= 0.00733916 Iteration 2 RMS(Cart)= 0.10153378 RMS(Int)= 0.00065449 Iteration 3 RMS(Cart)= 0.00268083 RMS(Int)= 0.00025520 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00025520 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025520 ITry= 1 IFail=0 DXMaxC= 1.43D+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 2.68990 -0.00549 0.00000 -0.01303 -0.01299 2.67691 R2 2.68729 -0.00402 0.00000 -0.00957 -0.00953 2.67776 R3 3.77945 -0.00986 0.00000 -0.06230 -0.06230 3.71715 R4 2.64942 0.00069 0.00000 0.00146 0.00146 2.65088 R5 2.88547 -0.00058 0.00000 -0.00184 -0.00184 2.88363 R6 2.05636 0.00004 0.00000 0.00012 0.00012 2.05648 R7 2.63059 0.00051 0.00000 0.00142 0.00138 2.63197 R8 2.05795 -0.00001 0.00000 -0.00002 -0.00002 2.05793 R9 2.63213 0.00038 0.00000 0.00118 0.00114 2.63327 R10 2.05704 0.00005 0.00000 0.00014 0.00014 2.05717 R11 2.64546 0.00066 0.00000 0.00143 0.00143 2.64689 R12 2.87919 0.00124 0.00000 0.00392 0.00392 2.88312 R13 2.06845 0.00156 0.00000 0.00433 0.00433 2.07278 R14 2.91109 0.00012 0.00000 0.00041 0.00041 2.91150 R15 2.91109 -0.00003 0.00000 -0.00010 -0.00010 2.91099 R16 2.06964 0.00052 0.00000 0.00145 0.00145 2.07109 R17 2.07691 0.00003 0.00000 0.00009 0.00009 2.07700 R18 2.07557 0.00010 0.00000 0.00029 0.00029 2.07585 R19 2.07405 0.00000 0.00000 -0.00001 -0.00001 2.07404 R20 2.07616 0.00002 0.00000 0.00004 0.00004 2.07620 R21 2.07497 0.00012 0.00000 0.00033 0.00033 2.07530 R22 2.06851 0.00086 0.00000 0.00238 0.00238 2.07089 R23 2.91485 -0.00016 0.00000 -0.00054 -0.00054 2.91431 R24 2.91295 -0.00008 0.00000 -0.00028 -0.00028 2.91267 R25 2.07072 0.00076 0.00000 0.00213 0.00213 2.07285 R26 2.07583 0.00013 0.00000 0.00035 0.00035 2.07618 R27 2.07421 0.00022 0.00000 0.00061 0.00061 2.07482 R28 2.07272 0.00043 0.00000 0.00121 0.00121 2.07392 R29 2.07624 -0.00004 0.00000 -0.00013 -0.00013 2.07612 R30 2.07742 0.00011 0.00000 0.00031 0.00031 2.07773 R31 2.68948 -0.00854 0.00000 -0.02062 -0.02057 2.66892 R32 2.69254 -0.00846 0.00000 -0.02053 -0.02047 2.67206 R33 3.77945 -0.01014 0.00000 -0.06407 -0.06407 3.71538 R34 2.64886 0.00075 0.00000 0.00161 0.00161 2.65048 R35 2.88500 0.00097 0.00000 0.00307 0.00307 2.88808 R36 2.05615 0.00011 0.00000 0.00029 0.00029 2.05644 R37 2.62846 0.00239 0.00000 0.00582 0.00577 2.63422 R38 2.05769 0.00000 0.00000 0.00001 0.00001 2.05771 R39 2.62922 0.00250 0.00000 0.00609 0.00603 2.63525 R40 2.05613 0.00006 0.00000 0.00018 0.00018 2.05630 R41 2.64767 0.00095 0.00000 0.00205 0.00205 2.64971 R42 2.88198 0.00115 0.00000 0.00364 0.00364 2.88561 R43 2.06882 0.00089 0.00000 0.00248 0.00248 2.07130 R44 2.91671 0.00031 0.00000 0.00104 0.00104 2.91775 R45 2.91563 -0.00069 0.00000 -0.00230 -0.00230 2.91334 R46 2.07017 0.00055 0.00000 0.00152 0.00152 2.07170 R47 2.07542 -0.00006 0.00000 -0.00017 -0.00017 2.07525 R48 2.07404 0.00051 0.00000 0.00144 0.00144 2.07547 R49 2.07057 0.00102 0.00000 0.00286 0.00286 2.07342 R50 2.07491 0.00036 0.00000 0.00102 0.00102 2.07593 R51 2.07585 -0.00016 0.00000 -0.00045 -0.00045 2.07540 R52 2.06368 0.00271 0.00000 0.00747 0.00747 2.07115 R53 2.91388 -0.00023 0.00000 -0.00078 -0.00078 2.91311 R54 2.91711 0.00006 0.00000 0.00022 0.00022 2.91732 R55 2.06659 0.00071 0.00000 0.00196 0.00196 2.06855 R56 2.07648 0.00004 0.00000 0.00010 0.00010 2.07658 R57 2.07535 0.00019 0.00000 0.00054 0.00054 2.07589 R58 2.06936 0.00114 0.00000 0.00317 0.00317 2.07253 R59 2.07585 0.00006 0.00000 0.00017 0.00017 2.07603 R60 2.07453 -0.00001 0.00000 -0.00002 -0.00002 2.07451 R61 2.69099 -0.00153 0.00000 -0.00377 -0.00378 2.68721 R62 2.68379 -0.00501 0.00000 -0.01171 -0.01171 2.67209 R63 3.77945 -0.00342 0.00000 -0.02163 -0.02163 3.75782 R64 2.64667 0.00085 0.00000 0.00191 0.00190 2.64857 R65 2.88240 0.00151 0.00000 0.00479 0.00479 2.88719 R66 2.05551 0.00003 0.00000 0.00007 0.00007 2.05558 R67 2.63306 0.00121 0.00000 0.00282 0.00282 2.63588 R68 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0.00323 0.00323 1.10635 D273 -0.98123 0.00002 0.00000 0.00256 0.00256 -0.97867 D274 -0.97561 0.00000 0.00000 0.00042 0.00042 -0.97519 D275 -3.06885 -0.00007 0.00000 -0.00042 -0.00042 -3.06927 D276 1.12918 -0.00007 0.00000 -0.00056 -0.00056 1.12863 D277 1.08464 0.00018 0.00000 0.00259 0.00259 1.08724 D278 -1.00860 0.00012 0.00000 0.00176 0.00176 -1.00684 D279 -3.09375 0.00011 0.00000 0.00162 0.00162 -3.09213 D280 3.12460 -0.00004 0.00000 -0.00084 -0.00084 3.12376 D281 1.03135 -0.00010 0.00000 -0.00167 -0.00167 1.02968 D282 -1.05380 -0.00011 0.00000 -0.00181 -0.00181 -1.05561 D283 -0.91372 0.00075 0.00000 0.01031 0.01031 -0.90341 D284 -3.00605 0.00071 0.00000 0.00982 0.00982 -2.99623 D285 1.19687 0.00068 0.00000 0.00944 0.00944 1.20631 D286 1.15194 -0.00027 0.00000 -0.00417 -0.00418 1.14776 D287 -0.94040 -0.00031 0.00000 -0.00467 -0.00467 -0.94507 D288 -3.02066 -0.00033 0.00000 -0.00505 -0.00505 -3.02571 D289 -3.11455 -0.00037 0.00000 -0.00432 -0.00431 -3.11886 D290 1.07630 -0.00041 0.00000 -0.00481 -0.00481 1.07149 D291 -1.00396 -0.00043 0.00000 -0.00519 -0.00519 -1.00914 D292 1.04196 -0.00030 0.00000 -0.00990 -0.00991 1.03205 D293 -1.05302 -0.00025 0.00000 -0.00929 -0.00930 -1.06232 D294 3.14046 -0.00048 0.00000 -0.01241 -0.01242 3.12804 D295 -1.00017 0.00025 0.00000 0.00114 0.00114 -0.99903 D296 -3.09515 0.00029 0.00000 0.00176 0.00176 -3.09340 D297 1.09833 0.00007 0.00000 -0.00136 -0.00137 1.09696 D298 -3.00903 -0.00003 0.00000 -0.00028 -0.00027 -3.00930 D299 1.17917 0.00001 0.00000 0.00033 0.00035 1.17952 D300 -0.91053 -0.00022 0.00000 -0.00279 -0.00278 -0.91331 D301 3.12636 0.00152 0.00000 0.06477 0.06533 -3.09149 D302 -0.14366 -0.00043 0.00000 -0.00886 -0.00942 -0.15308 D303 -2.01764 0.00156 0.00000 -0.01675 -0.01800 -2.03563 D304 1.14986 0.00161 0.00000 -0.01323 -0.01454 1.13532 D305 -0.22017 -0.00397 0.00000 -0.10870 -0.10738 -0.32755 D306 2.94733 -0.00392 0.00000 -0.10518 -0.10393 2.84340 D307 -2.72430 -0.00858 0.00000 -0.23501 -0.23420 -2.95850 D308 1.68784 0.00148 0.00000 -0.13119 -0.13200 1.55584 Item Value Threshold Converged? Maximum Force 0.033936 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 1.429718 0.001800 NO RMS Displacement 0.395557 0.001200 NO Predicted change in Energy=-1.041657D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 11 23:30:45 2017, MaxMem= 2147483648 cpu: 35.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.53D-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 6 0 -3.579134 -0.139237 -1.150050 2 6 0 -3.945334 -1.486131 -1.391748 3 6 0 -5.221277 -1.743514 -1.914747 4 1 0 -5.510533 -2.773107 -2.116098 5 6 0 -6.128759 -0.715469 -2.158531 6 1 0 -7.120087 -0.942093 -2.548214 7 6 0 -5.764465 0.602795 -1.891664 8 1 0 -6.473989 1.408374 -2.072466 9 6 0 -4.491444 0.916144 -1.398593 10 6 0 -4.158570 2.379823 -1.125585 11 1 0 -3.084765 2.444635 -0.911425 12 6 0 -4.909163 2.897601 0.116295 13 1 0 -4.653320 2.305912 1.002641 14 1 0 -5.995481 2.841429 -0.041114 15 1 0 -4.642720 3.945354 0.311004 16 6 0 -4.417468 3.276364 -2.351192 17 1 0 -3.873237 2.906603 -3.229637 18 1 0 -4.085442 4.301923 -2.138858 19 1 0 -5.486293 3.314836 -2.600538 20 6 0 -3.041292 -2.679280 -1.095712 21 1 0 -2.168461 -2.311939 -0.544215 22 6 0 -3.726004 -3.733166 -0.201939 23 1 0 -4.103381 -3.281170 0.723526 24 1 0 -3.005290 -4.519138 0.062421 25 1 0 -4.568750 -4.212079 -0.717603 26 6 0 -2.530796 -3.322256 -2.400182 27 1 0 -1.997202 -2.587961 -3.017057 28 1 0 -3.370883 -3.719103 -2.986495 29 1 0 -1.844755 -4.151250 -2.174365 30 6 0 -2.221406 1.010843 1.417436 31 6 0 -1.644682 2.232252 1.830022 32 6 0 -2.073289 2.787994 3.044375 33 1 0 -1.648041 3.736622 3.366077 34 6 0 -3.027969 2.152312 3.836618 35 1 0 -3.356857 2.608238 4.769167 36 6 0 -3.547014 0.921554 3.435994 37 1 0 -4.274935 0.410186 4.062653 38 6 0 -3.148017 0.321420 2.233199 39 6 0 -0.577996 2.968308 1.020011 40 1 0 -0.340470 2.367090 0.134847 41 6 0 0.733470 3.120522 1.820541 42 1 0 1.128469 2.140716 2.113488 43 1 0 0.574624 3.723032 2.724828 44 1 0 1.489922 3.623993 1.203658 45 6 0 -1.082511 4.340454 0.530694 46 1 0 -1.994204 4.239174 -0.071324 47 1 0 -0.311809 4.826526 -0.082928 48 1 0 -1.305338 4.997094 1.382362 49 6 0 -3.731250 -1.039628 1.860210 50 1 0 -3.208070 -1.397810 0.966220 51 6 0 -5.232366 -0.936385 1.524998 52 1 0 -5.410423 -0.239013 0.700266 53 1 0 -5.790160 -0.589537 2.405959 54 1 0 -5.626305 -1.920548 1.236967 55 6 0 -3.493588 -2.094059 2.962459 56 1 0 -2.435748 -2.138203 3.248567 57 1 0 -3.798681 -3.084575 2.598197 58 1 0 -4.085780 -1.870723 3.859428 59 6 0 3.441308 0.284173 -1.143098 60 6 0 4.096138 1.453835 -1.617655 61 6 0 5.241662 1.308407 -2.412011 62 1 0 5.749338 2.195874 -2.783360 63 6 0 5.753008 0.048192 -2.721826 64 1 0 6.657934 -0.043151 -3.320978 65 6 0 5.096657 -1.091656 -2.265433 66 1 0 5.485268 -2.077590 -2.515851 67 6 0 3.929767 -0.995811 -1.493049 68 6 0 3.239306 -2.287947 -1.067698 69 1 0 2.304241 -2.024564 -0.565409 70 6 0 4.091865 -3.076121 -0.054956 71 1 0 4.286803 -2.475277 0.840362 72 1 0 5.052995 -3.363131 -0.503974 73 1 0 3.568907 -3.992538 0.251525 74 6 0 2.865446 -3.162283 -2.282216 75 1 0 2.245988 -2.599500 -2.992938 76 1 0 2.300936 -4.044195 -1.948637 77 1 0 3.760304 -3.513762 -2.812202 78 6 0 2.590104 3.285633 -2.452976 79 1 0 1.751113 2.579903 -2.528634 80 1 0 3.103947 3.309001 -3.423962 81 1 0 2.181582 4.285845 -2.249758 82 6 0 3.566135 2.859059 -1.337085 83 1 0 2.984735 2.814457 -0.407656 84 6 0 4.663097 3.918272 -1.130931 85 1 0 5.389543 3.592156 -0.375481 86 1 0 4.207441 4.859305 -0.794099 87 1 0 5.207503 4.131389 -2.060950 88 6 0 1.631287 -1.992097 1.757709 89 6 0 2.065109 -2.834474 2.792515 90 1 0 1.485151 -3.723778 3.030993 91 6 0 3.229122 -2.563280 3.506332 92 1 0 3.561383 -3.239982 4.292089 93 6 0 3.963364 -1.418741 3.204732 94 1 0 4.875888 -1.201993 3.757402 95 6 0 3.551047 -0.527458 2.204560 96 6 0 4.419003 0.709511 1.965648 97 1 0 3.906370 1.356576 1.245350 98 6 0 5.780226 0.327044 1.353038 99 1 0 5.645926 -0.203972 0.404154 100 1 0 6.343974 -0.318521 2.041253 101 1 0 6.377483 1.229644 1.163267 102 6 0 4.597694 1.542449 3.250435 103 1 0 3.624327 1.826440 3.671052 104 1 0 5.162167 2.458010 3.025654 105 1 0 5.152019 0.984384 4.016750 106 6 0 0.351566 -2.364861 1.021582 107 1 0 0.334365 -1.783721 0.088608 108 6 0 0.279563 -3.844073 0.600388 109 1 0 1.182143 -4.137999 0.050465 110 1 0 -0.593406 -3.999367 -0.048081 111 1 0 0.172852 -4.509300 1.467072 112 6 0 -0.894142 -1.944666 1.822951 113 1 0 -0.898641 -0.862549 2.002760 114 1 0 -0.910001 -2.456910 2.794935 115 1 0 -1.812138 -2.204820 1.278568 116 33 0 -1.828324 0.323811 -0.382290 117 33 0 1.875981 0.502365 0.063753 118 6 0 2.377602 -0.827360 1.459975 119 50 0 0.143273 -0.391675 -1.765631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760063 0.0397241 0.0383567 Leave Link 202 at Wed Oct 11 23:30:46 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9608.6968644095 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= -0.3603531912 Hartrees. Nuclear repulsion after empirical dispersion term = 9608.3365112183 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Oct 11 23:30:46 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 134468 LenP2D= 281262. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.66D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.86D-07 NDBF= 7214 NBFD= 7214 NRank= 7141 NBFDU= 7141 S*AI*S= 14.7704580804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1423 1427 1437 1460 1474 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Oct 11 23:36:07 2017, MaxMem= 2147483648 cpu: 2560.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 11 23:36:07 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998536 -0.037191 0.008810 0.038283 Ang= -6.20 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.73830071795 Leave Link 401 at Wed Oct 11 23:36:34 2017, MaxMem= 2147483648 cpu: 213.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.28500460509 DIIS: error= 7.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.28500460509 IErMin= 1 ErrMin= 7.68D-03 ErrMax= 7.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 2.18D-01 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.472 Goal= None Shift= 0.000 GapD= 0.472 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.23D-04 MaxDP=5.73D-02 OVMax= 7.51D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.23D-04 CP: 9.97D-01 E= -6346.59943839598 Delta-E= -0.314433790893 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.59943839598 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-03 BMatP= 2.18D-01 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.417D-01 0.958D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.412D-01 0.959D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=3.86D-02 DE=-3.14D-01 OVMax= 1.41D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 3.19D-04 CP: 1.00D+00 9.53D-01 E= -6346.55204277622 Delta-E= 0.047395619760 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.59943839598 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-02 BMatP= 7.70D-03 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: 0.186D-02 0.713D+00 0.285D+00 Coeff-En: 0.000D+00 0.798D+00 0.202D+00 Coeff: 0.285D-03 0.785D+00 0.215D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.60D-02 DE= 4.74D-02 OVMax= 7.67D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.06D-05 CP: 9.98D-01 9.77D-01 4.90D-01 E= -6346.60530416975 Delta-E= -0.053261393527 Rises=F Damp=F DIIS: error= 7.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.60530416975 IErMin= 4 ErrMin= 7.36D-04 ErrMax= 7.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 7.70D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03 Coeff-Com: -0.122D-02 0.486D+00 0.114D+00 0.402D+00 Coeff-En: 0.000D+00 0.309D+00 0.000D+00 0.691D+00 Coeff: -0.121D-02 0.484D+00 0.113D+00 0.404D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=1.02D-02 DE=-5.33D-02 OVMax= 1.66D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 2.20D-05 CP: 9.98D-01 9.83D-01 3.09D-01 3.75D-01 E= -6346.60841152424 Delta-E= -0.003107354496 Rises=F Damp=F DIIS: error= 4.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.60841152424 IErMin= 5 ErrMin= 4.70D-04 ErrMax= 4.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 2.94D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03 Coeff-Com: -0.101D-02 0.286D+00 0.511D-01 0.312D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.142D-01 0.986D+00 Coeff: -0.101D-02 0.285D+00 0.509D-01 0.311D+00 0.354D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=3.19D-03 DE=-3.11D-03 OVMax= 9.31D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 8.10D-06 CP: 9.98D-01 9.85D-01 3.09D-01 5.39D-01 4.66D-01 E= -6346.60869899652 Delta-E= -0.000287472276 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.60869899652 IErMin= 6 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 2.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.484D-03 0.124D+00 0.166D-01 0.161D+00 0.285D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: -0.484D-03 0.124D+00 0.166D-01 0.161D+00 0.285D+00 0.414D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.68D-03 DE=-2.87D-04 OVMax= 3.80D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 3.43D-06 CP: 9.98D-01 9.85D-01 3.14D-01 4.81D-01 5.28D-01 CP: 4.93D-01 E= -6346.60874853003 Delta-E= -0.000049533506 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.60874853003 IErMin= 7 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.391D-01 0.256D-02 0.608D-01 0.132D+00 0.280D+00 Coeff-Com: 0.486D+00 Coeff: -0.169D-03 0.391D-01 0.256D-02 0.608D-01 0.132D+00 0.280D+00 Coeff: 0.486D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=6.81D-04 DE=-4.95D-05 OVMax= 1.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -6346.61015746848 Delta-E= -0.001408938457 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.61015746848 IErMin= 1 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=6.81D-04 DE=-1.41D-03 OVMax= 2.63D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 1.00D+00 E= -6346.61016134641 Delta-E= -0.000003877925 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.61016134641 IErMin= 1 ErrMin= 3.51D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D+00 0.565D+00 Coeff: 0.435D+00 0.565D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=1.29D-03 DE=-3.88D-06 OVMax= 3.49D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 9.89D-01 E= -6346.61015244994 Delta-E= 0.000008896468 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.61016134641 IErMin= 1 ErrMin= 3.51D-05 ErrMax= 6.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-01 0.562D+00 0.407D+00 Coeff: 0.309D-01 0.562D+00 0.407D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=1.03D-03 DE= 8.90D-06 OVMax= 2.85D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.01D+00 4.24D-01 E= -6346.61016948689 Delta-E= -0.000017036949 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.61016948689 IErMin= 4 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.416D+00 0.327D+00 0.263D+00 Coeff: -0.577D-02 0.416D+00 0.327D+00 0.263D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.96D-04 DE=-1.70D-05 OVMax= 7.31D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 7.64D-07 CP: 1.00D+00 1.01D+00 5.03D-01 5.75D-01 E= -6346.61017195891 Delta-E= -0.000002472021 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.61017195891 IErMin= 5 ErrMin= 9.47D-06 ErrMax= 9.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-02 0.243D+00 0.194D+00 0.203D+00 0.368D+00 Coeff: -0.771D-02 0.243D+00 0.194D+00 0.203D+00 0.368D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=8.94D-05 DE=-2.47D-06 OVMax= 2.12D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 1.02D+00 4.65D-01 5.31D-01 6.22D-01 E= -6346.61017211613 Delta-E= -0.000000157221 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.61017211613 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.111D+00 0.894D-01 0.105D+00 0.271D+00 0.427D+00 Coeff: -0.414D-02 0.111D+00 0.894D-01 0.105D+00 0.271D+00 0.427D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=3.39D-05 DE=-1.57D-07 OVMax= 9.36D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.02D+00 4.70D-01 4.96D-01 6.13D-01 CP: 7.61D-01 E= -6346.61017213389 Delta-E= -0.000000017755 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.61017213389 IErMin= 7 ErrMin= 7.06D-07 ErrMax= 7.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.453D-01 0.365D-01 0.465D-01 0.141D+00 0.317D+00 Coeff-Com: 0.415D+00 Coeff: -0.193D-02 0.453D-01 0.365D-01 0.465D-01 0.141D+00 0.317D+00 Coeff: 0.415D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=1.04D-05 DE=-1.78D-08 OVMax= 3.54D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 1.00D+00 1.02D+00 4.69D-01 5.00D-01 6.02D-01 CP: 7.69D-01 5.57D-01 E= -6346.61017213639 Delta-E= -0.000000002499 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.61017213639 IErMin= 8 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-03 0.148D-01 0.120D-01 0.163D-01 0.551D-01 0.150D+00 Coeff-Com: 0.274D+00 0.479D+00 Coeff: -0.715D-03 0.148D-01 0.120D-01 0.163D-01 0.551D-01 0.150D+00 Coeff: 0.274D+00 0.479D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=3.55D-06 DE=-2.50D-09 OVMax= 6.81D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.02D+00 4.70D-01 5.03D-01 6.04D-01 CP: 7.51D-01 6.14D-01 7.48D-01 E= -6346.61017213605 Delta-E= 0.000000000335 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.61017213639 IErMin= 9 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.407D-02 0.330D-02 0.520D-02 0.206D-01 0.679D-01 Coeff-Com: 0.146D+00 0.381D+00 0.372D+00 Coeff: -0.236D-03 0.407D-02 0.330D-02 0.520D-02 0.206D-01 0.679D-01 Coeff: 0.146D+00 0.381D+00 0.372D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=6.64D-07 DE= 3.35D-10 OVMax= 3.30D-06 SCF Done: E(RB97D) = -6346.61017214 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0026 KE= 6.330340316375D+03 PE=-3.425879970423D+04 EE= 1.197351270450D+04 Leave Link 502 at Wed Oct 11 23:44:32 2017, MaxMem= 2147483648 cpu: 3795.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 134468 LenP2D= 281262. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Oct 11 23:44:36 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 Wed Oct 11 23:44:36 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Wed Oct 11 23:46:27 2017, MaxMem= 2147483648 cpu: 772.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.89649510D-01-1.69622317D-01 2.25120565D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417594 0.002300115 0.000107535 2 6 -0.001357710 0.000413989 -0.002763175 3 6 0.000609745 -0.000290207 -0.000019557 4 1 -0.000040659 -0.000260057 0.000043262 5 6 0.000302512 0.000254337 0.000173411 6 1 0.000056306 -0.000001359 -0.000023016 7 6 -0.000596964 0.000126959 -0.000846948 8 1 -0.000089982 -0.000210598 -0.000046116 9 6 0.001305746 0.000321318 -0.001375796 10 6 -0.000863386 0.000386168 -0.000291889 11 1 0.000258785 0.000090305 0.000300920 12 6 -0.000114639 -0.000413142 0.000220162 13 1 -0.000252151 0.000101326 -0.000270818 14 1 -0.000097644 0.000082760 0.000055187 15 1 -0.000035293 0.000034026 -0.000075215 16 6 -0.000213522 0.000004251 0.000234903 17 1 0.000007161 -0.000013040 -0.000027458 18 1 -0.000052974 -0.000055015 0.000018342 19 1 -0.000075474 0.000054777 -0.000021387 20 6 -0.000575531 -0.001437203 -0.002429772 21 1 -0.000367850 -0.000895047 -0.004884547 22 6 -0.000737214 -0.000425009 -0.000053716 23 1 0.000977875 -0.004073546 -0.006302972 24 1 -0.000029273 0.000211787 -0.000035780 25 1 0.000025032 0.000088609 -0.000299656 26 6 0.000381043 0.000294234 0.000856130 27 1 0.000117996 0.000411227 0.000087240 28 1 0.000206935 0.000098062 -0.000108234 29 1 -0.000124648 -0.000041959 0.000021774 30 6 -0.002046258 0.002465155 -0.002891129 31 6 0.001740663 0.000859532 -0.000508187 32 6 0.000576246 0.000371914 0.000111657 33 1 0.000271418 0.000242802 0.000001274 34 6 0.000483023 -0.000120103 -0.000738927 35 1 0.000115181 -0.000103720 0.000020914 36 6 -0.000116541 -0.000872834 -0.000934380 37 1 -0.000009500 -0.000448665 0.000105821 38 6 -0.003359725 -0.000494641 0.000116721 39 6 0.000327101 0.001105321 0.002508391 40 1 -0.000915123 0.001171091 0.000412718 41 6 -0.003080729 0.002524442 0.003175544 42 1 -0.001093372 0.002772832 0.001482000 43 1 -0.000921446 0.000809030 0.000554532 44 1 0.000105647 -0.000881684 0.000085384 45 6 -0.000017275 -0.000369544 0.000207347 46 1 -0.000033938 -0.000432104 0.000127103 47 1 0.000023974 0.000078644 -0.000047557 48 1 -0.000217510 0.000190986 0.000036067 49 6 -0.006063156 0.002056648 0.003355335 50 1 -0.008670336 0.006358866 0.007657355 51 6 -0.000637459 0.000567276 0.002163053 52 1 -0.000208726 -0.001133454 0.001847816 53 1 -0.000032456 -0.000001978 0.000032832 54 1 -0.000293740 0.001190495 0.000396426 55 6 -0.007132122 0.002699247 0.009932836 56 1 -0.016170927 0.000073717 0.004748596 57 1 0.000819130 0.000743248 0.002832638 58 1 -0.001825781 0.000536650 -0.000456653 59 6 0.001782494 0.001832940 -0.002611837 60 6 0.000568182 -0.001671296 -0.000098315 61 6 0.000569669 -0.000137684 0.000321090 62 1 0.000198070 -0.000132226 -0.000043867 63 6 -0.000213851 -0.000034696 0.000152002 64 1 -0.000104831 0.000055747 -0.000112763 65 6 -0.000208237 -0.000400971 -0.000208575 66 1 0.000006838 -0.000082063 0.000041622 67 6 -0.000930255 -0.001270112 0.000065054 68 6 0.001216514 -0.002134154 -0.002216265 69 1 0.005183053 -0.002828968 -0.005262085 70 6 0.000810264 -0.000820132 -0.000866254 71 1 0.001165901 -0.003027376 -0.003104245 72 1 0.000051288 -0.000086854 -0.000484670 73 1 0.000054604 0.000557243 -0.000148441 74 6 0.000799503 0.000202093 0.000605922 75 1 -0.000234281 -0.000086485 -0.000411186 76 1 0.000043884 0.000142322 -0.000118602 77 1 0.000132417 -0.000016583 -0.000371526 78 6 -0.000468027 -0.000201206 0.000252938 79 1 0.000109392 -0.000302903 0.000019135 80 1 0.000012708 -0.000005159 -0.000007509 81 1 -0.000031234 0.000091143 0.000032300 82 6 -0.000217007 -0.000970183 0.000353941 83 1 0.000276519 -0.000299544 0.000994841 84 6 0.000186850 0.000326528 -0.000250555 85 1 0.000021398 -0.000034988 -0.000008938 86 1 -0.000030943 -0.000096103 -0.000049546 87 1 -0.000149520 -0.000139272 0.000023104 88 6 -0.002969488 0.000457431 0.002997592 89 6 -0.000093473 0.000008402 -0.000942910 90 1 -0.000165491 -0.000307445 -0.000196349 91 6 -0.000006773 0.000828291 -0.000098527 92 1 -0.000033513 0.000122200 0.000086926 93 6 -0.000308284 0.000174889 0.001368250 94 1 0.000081387 -0.000136567 0.000024925 95 6 -0.002582435 0.000819023 0.000274211 96 6 -0.000427768 -0.000011301 -0.000037116 97 1 0.000298775 0.000131612 0.000084168 98 6 0.000130668 -0.000294212 -0.000272327 99 1 0.000292024 0.000386077 0.000690122 100 1 -0.000111473 0.000001267 0.000039250 101 1 -0.000134522 0.000008306 0.000170509 102 6 -0.000183496 -0.000066567 -0.000049697 103 1 0.000036407 -0.000043607 0.000043167 104 1 0.000073302 -0.000036567 -0.000028952 105 1 -0.000013270 -0.000190263 0.000002850 106 6 0.000893057 -0.003944460 0.006339411 107 1 0.000334081 -0.002515613 0.002781115 108 6 -0.000083024 0.000198138 0.000629499 109 1 -0.000399285 -0.000053904 0.000134553 110 1 0.000389280 0.000202151 0.000186139 111 1 0.000029964 0.000065156 0.000363528 112 6 0.021460483 -0.005273085 -0.007134786 113 1 0.002449679 -0.006630711 0.002678576 114 1 0.008722483 -0.000612717 -0.005076850 115 1 0.015526535 -0.001727906 0.003726618 116 33 -0.003366161 0.004151222 -0.009673389 117 33 -0.000648608 0.006183325 -0.001056667 118 6 0.000146866 0.001951342 0.004451398 119 50 0.000237820 -0.001390202 -0.007570343 ------------------------------------------------------------------- Cartesian Forces: Max 0.021460483 RMS 0.002548683 Leave Link 716 at Wed Oct 11 23:46:27 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 0.228103110 RMS 0.019962556 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 = .19963D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 3.04D-02 DEPred=-1.04D-02 R=-2.92D+00 Trust test=-2.92D+00 RLast= 4.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59759. Iteration 1 RMS(Cart)= 0.21951206 RMS(Int)= 0.00314034 Iteration 2 RMS(Cart)= 0.02605525 RMS(Int)= 0.00007483 Iteration 3 RMS(Cart)= 0.00022573 RMS(Int)= 0.00006168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006168 ITry= 1 IFail=0 DXMaxC= 8.61D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67691 0.01050 0.00776 0.00000 0.00775 2.68466 R2 2.67776 0.00290 0.00570 0.00000 0.00569 2.68344 R3 3.71715 0.00924 0.03723 0.00000 0.03723 3.75438 R4 2.65088 -0.00004 -0.00087 0.00000 -0.00087 2.65001 R5 2.88363 0.00157 0.00110 0.00000 0.00110 2.88473 R6 2.05648 0.00025 -0.00007 0.00000 -0.00007 2.05641 R7 2.63197 -0.00169 -0.00083 0.00000 -0.00082 2.63115 R8 2.05793 -0.00004 0.00001 0.00000 0.00001 2.05794 R9 2.63327 -0.00240 -0.00068 0.00000 -0.00067 2.63260 R10 2.05717 -0.00007 -0.00008 0.00000 -0.00008 2.05709 R11 2.64689 0.00012 -0.00086 0.00000 -0.00085 2.64604 R12 2.88312 0.00009 -0.00234 0.00000 -0.00234 2.88077 R13 2.07278 0.00032 -0.00259 0.00000 -0.00259 2.07019 R14 2.91150 0.00014 -0.00024 0.00000 -0.00024 2.91126 R15 2.91099 -0.00010 0.00006 0.00000 0.00006 2.91105 R16 2.07109 -0.00034 -0.00087 0.00000 -0.00087 2.07022 R17 2.07700 0.00008 -0.00005 0.00000 -0.00005 2.07694 R18 2.07585 0.00001 -0.00017 0.00000 -0.00017 2.07568 R19 2.07404 0.00003 0.00001 0.00000 0.00001 2.07404 R20 2.07620 -0.00006 -0.00003 0.00000 -0.00003 2.07618 R21 2.07530 0.00008 -0.00020 0.00000 -0.00020 2.07510 R22 2.07089 -0.00307 -0.00142 0.00000 -0.00142 2.06947 R23 2.91431 -0.00104 0.00032 0.00000 0.00032 2.91463 R24 2.91267 -0.00082 0.00017 0.00000 0.00017 2.91284 R25 2.07285 -0.00727 -0.00127 0.00000 -0.00127 2.07158 R26 2.07618 -0.00017 -0.00021 0.00000 -0.00021 2.07597 R27 2.07482 0.00008 -0.00037 0.00000 -0.00037 2.07445 R28 2.07392 0.00029 -0.00072 0.00000 -0.00072 2.07320 R29 2.07612 -0.00014 0.00008 0.00000 0.00008 2.07619 R30 2.07773 -0.00005 -0.00019 0.00000 -0.00019 2.07755 R31 2.66892 0.02179 0.01229 0.00000 0.01228 2.68120 R32 2.67206 0.05700 0.01224 0.00000 0.01222 2.68429 R33 3.71538 0.05139 0.03829 0.00000 0.03829 3.75367 R34 2.65048 -0.00576 -0.00096 0.00000 -0.00096 2.64951 R35 2.88808 -0.00475 -0.00184 0.00000 -0.00184 2.88624 R36 2.05644 0.00031 -0.00017 0.00000 -0.00017 2.05626 R37 2.63422 -0.01826 -0.00345 0.00000 -0.00343 2.63079 R38 2.05771 -0.00006 -0.00001 0.00000 -0.00001 2.05770 R39 2.63525 -0.01293 -0.00360 0.00000 -0.00359 2.63166 R40 2.05630 0.00030 -0.00010 0.00000 -0.00010 2.05620 R41 2.64971 0.00303 -0.00122 0.00000 -0.00122 2.64849 R42 2.88561 -0.00696 -0.00217 0.00000 -0.00217 2.88344 R43 2.07130 -0.00119 -0.00148 0.00000 -0.00148 2.06981 R44 2.91775 -0.00062 -0.00062 0.00000 -0.00062 2.91713 R45 2.91334 -0.00047 0.00137 0.00000 0.00137 2.91471 R46 2.07170 -0.00246 -0.00091 0.00000 -0.00091 2.07079 R47 2.07525 0.00106 0.00010 0.00000 0.00010 2.07535 R48 2.07547 -0.00042 -0.00086 0.00000 -0.00086 2.07461 R49 2.07342 0.00003 -0.00171 0.00000 -0.00171 2.07172 R50 2.07593 0.00008 -0.00061 0.00000 -0.00061 2.07532 R51 2.07540 0.00019 0.00027 0.00000 0.00027 2.07567 R52 2.07115 -0.01244 -0.00446 0.00000 -0.00446 2.06669 R53 2.91311 0.00020 0.00046 0.00000 0.00046 2.91357 R54 2.91732 0.00452 -0.00013 0.00000 -0.00013 2.91719 R55 2.06855 -0.00206 -0.00117 0.00000 -0.00117 2.06738 R56 2.07658 0.00004 -0.00006 0.00000 -0.00006 2.07652 R57 2.07589 -0.00111 -0.00032 0.00000 -0.00032 2.07556 R58 2.07253 -0.01440 -0.00189 0.00000 -0.00189 2.07064 R59 2.07603 -0.00178 -0.00010 0.00000 -0.00010 2.07592 R60 2.07451 0.00072 0.00001 0.00000 0.00001 2.07452 R61 2.68721 -0.00024 0.00226 0.00000 0.00226 2.68947 R62 2.67209 0.01999 0.00700 0.00000 0.00700 2.67908 R63 3.75782 0.01727 0.01293 0.00000 0.01293 3.77075 R64 2.64857 -0.00184 -0.00114 0.00000 -0.00114 2.64743 R65 2.88719 -0.00108 -0.00286 0.00000 -0.00286 2.88433 R66 2.05558 -0.00002 -0.00004 0.00000 -0.00004 2.05554 R67 2.63588 -0.00512 -0.00169 0.00000 -0.00169 2.63419 R68 2.05817 -0.00003 0.00003 0.00000 0.00003 2.05820 R69 2.63096 -0.00301 -0.00074 0.00000 -0.00074 2.63022 R70 2.05780 0.00006 -0.00008 0.00000 -0.00008 2.05772 R71 2.65060 0.00179 -0.00004 0.00000 -0.00004 2.65056 R72 2.88285 -0.00004 -0.00134 0.00000 -0.00134 2.88151 R73 2.06665 -0.00744 -0.00473 0.00000 -0.00473 2.06192 R74 2.91148 -0.00023 -0.00004 0.00000 -0.00004 2.91144 R75 2.91489 -0.00006 -0.00031 0.00000 -0.00031 2.91458 R76 2.07062 -0.00407 -0.00051 0.00000 -0.00051 2.07010 R77 2.07678 0.00026 0.00001 0.00000 0.00001 2.07679 R78 2.07632 -0.00055 -0.00016 0.00000 -0.00016 2.07616 R79 2.07490 0.00037 -0.00028 0.00000 -0.00028 2.07462 R80 2.07673 -0.00018 0.00000 0.00000 0.00000 2.07673 R81 2.07457 0.00030 -0.00007 0.00000 -0.00007 2.07449 R82 2.07671 0.00013 -0.00023 0.00000 -0.00023 2.07648 R83 2.07646 0.00001 0.00005 0.00000 0.00005 2.07651 R84 2.07751 0.00010 -0.00060 0.00000 -0.00060 2.07691 R85 2.91521 -0.00006 0.00006 0.00000 0.00006 2.91527 R86 2.07341 0.00072 -0.00140 0.00000 -0.00140 2.07201 R87 2.90782 0.00003 -0.00020 0.00000 -0.00020 2.90762 R88 2.07421 0.00002 0.00012 0.00000 0.00012 2.07433 R89 2.07580 -0.00008 0.00010 0.00000 0.00010 2.07590 R90 2.07589 -0.00012 -0.00015 0.00000 -0.00015 2.07573 R91 2.65143 0.00272 -0.00039 0.00000 -0.00039 2.65104 R92 2.87743 -0.03650 -0.00172 0.00000 -0.00172 2.87571 R93 2.67397 0.00967 0.00619 0.00000 0.00619 2.68017 R94 2.05632 0.00030 -0.00017 0.00000 -0.00017 2.05615 R95 2.63073 -0.00863 -0.00120 0.00000 -0.00120 2.62953 R96 2.05775 -0.00002 0.00000 0.00000 0.00000 2.05775 R97 2.63211 -0.01318 -0.00141 0.00000 -0.00141 2.63070 R98 2.05722 0.00004 -0.00021 0.00000 -0.00021 2.05701 R99 2.64881 -0.00367 -0.00124 0.00000 -0.00124 2.64756 R100 2.89105 -0.00023 -0.00099 0.00000 -0.00099 2.89005 R101 2.68668 0.00801 0.00469 0.00000 0.00469 2.69137 R102 2.07036 -0.00014 -0.00140 0.00000 -0.00140 2.06896 R103 2.91196 -0.00011 -0.00019 0.00000 -0.00019 2.91177 R104 2.91312 -0.00022 0.00017 0.00000 0.00017 2.91328 R105 2.07043 -0.00081 -0.00040 0.00000 -0.00040 2.07003 R106 2.07716 -0.00004 -0.00002 0.00000 -0.00002 2.07714 R107 2.07648 -0.00009 -0.00011 0.00000 -0.00011 2.07637 R108 2.07441 -0.00003 -0.00011 0.00000 -0.00011 2.07430 R109 2.07647 0.00001 -0.00012 0.00000 -0.00012 2.07635 R110 2.07522 0.00008 0.00006 0.00000 0.00006 2.07527 R111 2.07738 -0.00370 0.00173 0.00000 0.00173 2.07910 R112 2.90960 -0.00075 -0.00036 0.00000 -0.00036 2.90924 R113 2.90953 -0.04583 -0.00402 0.00000 -0.00402 2.90551 R114 2.07307 -0.00039 -0.00061 0.00000 -0.00061 2.07247 R115 2.07586 -0.00045 -0.00046 0.00000 -0.00046 2.07541 R116 2.07445 0.00025 0.00020 0.00000 0.00020 2.07464 R117 2.07296 -0.00629 -0.00071 0.00000 -0.00071 2.07225 R118 2.07646 -0.00402 -0.00014 0.00000 -0.00014 2.07632 R119 2.07591 -0.01401 -0.00216 0.00000 -0.00216 2.07374 R120 4.74797 0.05320 -0.01414 0.00000 -0.01414 4.73383 R121 3.76489 0.03305 0.00870 0.00000 0.00870 3.77359 R122 5.05241 0.02393 -0.01538 0.00000 -0.01538 5.03703 A1 2.10808 -0.00555 -0.00869 0.00000 -0.00864 2.09944 A2 2.11826 0.01806 0.00391 0.00000 0.00400 2.12226 A3 2.05578 -0.01214 0.00541 0.00000 0.00550 2.06128 A4 2.06372 -0.00051 0.00347 0.00000 0.00346 2.06719 A5 2.16180 0.01221 0.00295 0.00000 0.00296 2.16476 A6 2.05753 -0.01160 -0.00634 0.00000 -0.00632 2.05121 A7 2.07641 -0.00135 0.00003 0.00000 0.00003 2.07643 A8 2.12055 0.00253 0.00114 0.00000 0.00114 2.12169 A9 2.08607 -0.00116 -0.00112 0.00000 -0.00112 2.08495 A10 2.09688 0.00002 0.00044 0.00000 0.00043 2.09731 A11 2.08798 -0.00007 -0.00079 0.00000 -0.00077 2.08721 A12 2.09830 0.00006 0.00037 0.00000 0.00036 2.09866 A13 2.09194 -0.00050 -0.00082 0.00000 -0.00082 2.09112 A14 2.11374 0.00053 0.00057 0.00000 0.00058 2.11432 A15 2.07749 -0.00003 0.00022 0.00000 0.00022 2.07771 A16 2.07177 0.00311 0.00432 0.00000 0.00431 2.07608 A17 2.14441 0.00074 -0.00047 0.00000 -0.00045 2.14396 A18 2.06679 -0.00388 -0.00375 0.00000 -0.00374 2.06306 A19 1.88096 0.00008 -0.00267 0.00000 -0.00267 1.87829 A20 1.93944 -0.00038 0.00216 0.00000 0.00216 1.94160 A21 1.95985 0.00034 -0.00081 0.00000 -0.00081 1.95905 A22 1.87517 0.00016 0.00214 0.00000 0.00214 1.87731 A23 1.86031 0.00008 0.00027 0.00000 0.00027 1.86058 A24 1.94319 -0.00024 -0.00110 0.00000 -0.00110 1.94209 A25 1.93555 0.00010 0.00102 0.00000 0.00102 1.93657 A26 1.92719 0.00011 -0.00051 0.00000 -0.00051 1.92668 A27 1.92330 -0.00009 -0.00065 0.00000 -0.00065 1.92265 A28 1.89542 -0.00012 0.00023 0.00000 0.00023 1.89566 A29 1.89122 0.00005 0.00006 0.00000 0.00006 1.89128 A30 1.89006 -0.00007 -0.00016 0.00000 -0.00016 1.88990 A31 1.93626 0.00001 0.00003 0.00000 0.00003 1.93629 A32 1.91635 -0.00004 -0.00070 0.00000 -0.00070 1.91565 A33 1.94401 0.00005 0.00048 0.00000 0.00048 1.94449 A34 1.89580 0.00002 -0.00006 0.00000 -0.00006 1.89574 A35 1.88881 -0.00001 0.00029 0.00000 0.00029 1.88910 A36 1.88105 -0.00004 -0.00004 0.00000 -0.00004 1.88101 A37 1.88326 -0.00087 0.00091 0.00000 0.00091 1.88417 A38 1.96462 0.00477 0.00152 0.00000 0.00153 1.96615 A39 1.93715 -0.00115 -0.00028 0.00000 -0.00028 1.93686 A40 1.86611 0.00349 0.00235 0.00000 0.00235 1.86846 A41 1.87754 -0.00089 -0.00101 0.00000 -0.00101 1.87653 A42 1.93100 -0.00529 -0.00340 0.00000 -0.00340 1.92761 A43 1.93920 0.00242 0.00188 0.00000 0.00188 1.94107 A44 1.91460 -0.00029 -0.00072 0.00000 -0.00072 1.91388 A45 1.94623 -0.00104 -0.00054 0.00000 -0.00054 1.94569 A46 1.89385 -0.00038 -0.00035 0.00000 -0.00035 1.89350 A47 1.88801 -0.00104 -0.00001 0.00000 -0.00001 1.88801 A48 1.88019 0.00027 -0.00031 0.00000 -0.00031 1.87988 A49 1.93653 -0.00053 -0.00030 0.00000 -0.00030 1.93623 A50 1.92740 0.00037 -0.00021 0.00000 -0.00021 1.92719 A51 1.92556 0.00000 -0.00088 0.00000 -0.00088 1.92468 A52 1.88967 0.00006 0.00108 0.00000 0.00108 1.89074 A53 1.89288 0.00021 0.00017 0.00000 0.00017 1.89305 A54 1.89060 -0.00010 0.00019 0.00000 0.00019 1.89079 A55 2.11849 -0.03788 -0.01675 0.00000 -0.01675 2.10174 A56 2.08056 -0.06347 0.00931 0.00000 0.00937 2.08993 A57 2.08144 0.09947 0.00578 0.00000 0.00584 2.08728 A58 2.06101 0.02314 0.00598 0.00000 0.00596 2.06697 A59 2.14920 0.00963 0.01517 0.00000 0.01518 2.16438 A60 2.07297 -0.03276 -0.02115 0.00000 -0.02114 2.05184 A61 2.07366 -0.00208 -0.00170 0.00000 -0.00170 2.07196 A62 2.11842 0.00384 0.00411 0.00000 0.00412 2.12254 A63 2.09110 -0.00176 -0.00243 0.00000 -0.00243 2.08866 A64 2.09746 0.00183 0.00189 0.00000 0.00187 2.09933 A65 2.08760 -0.00352 -0.00373 0.00000 -0.00371 2.08390 A66 2.09804 0.00174 0.00183 0.00000 0.00182 2.09986 A67 2.09243 -0.00920 -0.00173 0.00000 -0.00173 2.09070 A68 2.11562 0.01896 0.00340 0.00000 0.00341 2.11903 A69 2.07513 -0.00976 -0.00168 0.00000 -0.00169 2.07345 A70 2.06313 -0.00403 0.00676 0.00000 0.00675 2.06987 A71 2.14594 0.08603 0.01325 0.00000 0.01326 2.15920 A72 2.07411 -0.08203 -0.02001 0.00000 -0.02000 2.05411 A73 1.89135 0.00061 0.00500 0.00000 0.00500 1.89635 A74 1.94499 -0.00308 -0.00910 0.00000 -0.00909 1.93590 A75 1.94816 0.00188 0.00172 0.00000 0.00179 1.94995 A76 1.86368 0.00456 0.00608 0.00000 0.00605 1.86973 A77 1.87842 -0.00141 0.00593 0.00000 0.00593 1.88436 A78 1.93348 -0.00231 -0.00870 0.00000 -0.00868 1.92479 A79 1.93529 0.00200 -0.00045 0.00000 -0.00045 1.93484 A80 1.93710 -0.00174 -0.00106 0.00000 -0.00106 1.93604 A81 1.91665 0.00033 0.00144 0.00000 0.00144 1.91809 A82 1.89909 -0.00068 0.00053 0.00000 0.00053 1.89962 A83 1.88771 -0.00046 0.00155 0.00000 0.00155 1.88925 A84 1.88665 0.00052 -0.00199 0.00000 -0.00199 1.88466 A85 1.94326 -0.00074 0.00463 0.00000 0.00463 1.94789 A86 1.91933 0.00018 -0.00206 0.00000 -0.00206 1.91727 A87 1.93095 0.00036 0.00031 0.00000 0.00031 1.93125 A88 1.89369 0.00024 -0.00109 0.00000 -0.00109 1.89260 A89 1.88819 0.00008 -0.00114 0.00000 -0.00113 1.88706 A90 1.88700 -0.00010 -0.00082 0.00000 -0.00082 1.88618 A91 1.88410 -0.00120 0.00182 0.00000 0.00183 1.88593 A92 1.94480 0.00249 0.00039 0.00000 0.00042 1.94522 A93 1.95583 0.00275 -0.00323 0.00000 -0.00322 1.95261 A94 1.88530 0.00023 0.00629 0.00000 0.00629 1.89159 A95 1.86052 0.01451 0.00271 0.00000 0.00270 1.86322 A96 1.92934 -0.01785 -0.00731 0.00000 -0.00730 1.92204 A97 1.94432 0.00079 0.00275 0.00000 0.00275 1.94708 A98 1.91888 -0.00038 -0.00138 0.00000 -0.00138 1.91751 A99 1.92434 0.00083 -0.00023 0.00000 -0.00023 1.92411 A100 1.89691 -0.00041 -0.00052 0.00000 -0.00052 1.89639 A101 1.89113 -0.00050 -0.00003 0.00000 -0.00003 1.89110 A102 1.88699 -0.00037 -0.00068 0.00000 -0.00068 1.88632 A103 1.94147 0.00844 0.00196 0.00000 0.00196 1.94342 A104 1.91382 0.00341 -0.00074 0.00000 -0.00074 1.91308 A105 1.94055 -0.00531 -0.00126 0.00000 -0.00126 1.93928 A106 1.89449 -0.00240 0.00033 0.00000 0.00033 1.89482 A107 1.89162 -0.00366 -0.00026 0.00000 -0.00026 1.89136 A108 1.88025 -0.00079 -0.00005 0.00000 -0.00005 1.88020 A109 2.09776 -0.01010 -0.00776 0.00000 -0.00775 2.09001 A110 2.06550 -0.03380 -0.01259 0.00000 -0.01259 2.05292 A111 2.11934 0.04403 0.02056 0.00000 0.02056 2.13991 A112 2.07164 0.00904 0.00630 0.00000 0.00631 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0.00000 -0.00203 -0.01107 D182 -3.14117 0.00015 0.00007 0.00000 0.00006 -3.14111 D183 -0.03332 -0.00012 -0.00242 0.00000 -0.00239 -0.03570 D184 3.10660 -0.00368 -0.00938 0.00000 -0.00938 3.09722 D185 3.11766 0.00060 -0.00032 0.00000 -0.00031 3.11736 D186 -0.02561 -0.00296 -0.00729 0.00000 -0.00730 -0.03291 D187 0.09558 -0.00241 -0.00199 0.00000 -0.00199 0.09358 D188 -1.95512 -0.00736 -0.00668 0.00000 -0.00668 -1.96180 D189 2.14434 -0.00321 -0.00428 0.00000 -0.00427 2.14007 D190 -3.04427 0.00132 0.00534 0.00000 0.00534 -3.03894 D191 1.18822 -0.00363 0.00065 0.00000 0.00065 1.18887 D192 -0.99551 0.00052 0.00306 0.00000 0.00306 -0.99245 D193 1.03097 0.00146 0.00077 0.00000 0.00077 1.03174 D194 -1.07311 0.00158 0.00081 0.00000 0.00081 -1.07230 D195 3.12372 0.00217 0.00145 0.00000 0.00145 3.12517 D196 -1.03023 -0.00206 -0.00311 0.00000 -0.00311 -1.03334 D197 -3.13431 -0.00195 -0.00307 0.00000 -0.00307 -3.13738 D198 1.06252 -0.00136 -0.00242 0.00000 -0.00242 1.06009 D199 -3.06337 -0.00109 -0.00220 0.00000 -0.00220 -3.06557 D200 1.11574 -0.00097 -0.00216 0.00000 -0.00216 1.11358 D201 -0.97062 -0.00038 -0.00151 0.00000 -0.00151 -0.97214 D202 -0.96959 0.00003 -0.00144 0.00000 -0.00144 -0.97103 D203 -3.06368 0.00006 -0.00077 0.00000 -0.00077 -3.06445 D204 1.13255 0.00001 -0.00046 0.00000 -0.00046 1.13210 D205 1.09185 -0.00044 -0.00142 0.00000 -0.00142 1.09043 D206 -1.00224 -0.00042 -0.00075 0.00000 -0.00075 -1.00299 D207 -3.08920 -0.00046 -0.00043 0.00000 -0.00043 -3.08963 D208 3.12724 0.00029 0.00080 0.00000 0.00080 3.12804 D209 1.03315 0.00031 0.00147 0.00000 0.00147 1.03462 D210 -1.05381 0.00027 0.00178 0.00000 0.00178 -1.05202 D211 1.02043 -0.00031 -0.00120 0.00000 -0.00120 1.01924 D212 -1.01144 0.00008 0.00244 0.00000 0.00243 -1.00900 D213 -3.04045 -0.00007 -0.00067 0.00000 -0.00067 -3.04111 D214 -1.06861 -0.00019 -0.00166 0.00000 -0.00166 -1.07027 D215 -3.10048 0.00019 0.00197 0.00000 0.00197 -3.09851 D216 1.15370 0.00005 -0.00113 0.00000 -0.00113 1.15256 D217 3.11666 -0.00025 -0.00077 0.00000 -0.00077 3.11589 D218 1.08479 0.00013 0.00286 0.00000 0.00286 1.08765 D219 -0.94422 -0.00001 -0.00024 0.00000 -0.00024 -0.94446 D220 -0.90738 0.00007 0.00011 0.00000 0.00011 -0.90727 D221 -3.00030 0.00001 0.00037 0.00000 0.00037 -2.99993 D222 1.20547 0.00005 0.00082 0.00000 0.00082 1.20629 D223 -3.08802 0.00010 0.00043 0.00000 0.00043 -3.08758 D224 1.10225 0.00004 0.00070 0.00000 0.00070 1.10294 D225 -0.97516 0.00008 0.00114 0.00000 0.00114 -0.97402 D226 1.16843 -0.00008 -0.00147 0.00000 -0.00147 1.16696 D227 -0.92449 -0.00014 -0.00121 0.00000 -0.00121 -0.92570 D228 -3.00190 -0.00010 -0.00076 0.00000 -0.00076 -3.00266 D229 0.00820 -0.00809 0.00081 0.00000 0.00080 0.00899 D230 3.13564 -0.00939 0.00182 0.00000 0.00180 3.13744 D231 3.12806 0.00137 0.00411 0.00000 0.00410 3.13215 D232 -0.02768 0.00006 0.00512 0.00000 0.00510 -0.02258 D233 -2.85761 -0.00217 -0.00863 0.00000 -0.00863 -2.86624 D234 -0.81792 -0.00019 -0.00438 0.00000 -0.00438 -0.82230 D235 1.40042 -0.00803 -0.01136 0.00000 -0.01136 1.38906 D236 0.30660 -0.01148 -0.01196 0.00000 -0.01195 0.29465 D237 2.34628 -0.00949 -0.00770 0.00000 -0.00770 2.33859 D238 -1.71856 -0.01734 -0.01468 0.00000 -0.01468 -1.73324 D239 0.00250 0.00601 -0.01168 0.00000 -0.01169 -0.00920 D240 -3.10858 -0.00897 -0.01382 0.00000 -0.01381 -3.12239 D241 3.12124 0.01481 -0.00844 0.00000 -0.00847 3.11277 D242 0.01016 -0.00017 -0.01058 0.00000 -0.01059 -0.00043 D243 -3.11886 -0.00046 -0.00152 0.00000 -0.00152 -3.12037 D244 0.02242 -0.00388 0.00244 0.00000 0.00243 0.02485 D245 0.00855 -0.00178 -0.00052 0.00000 -0.00052 0.00803 D246 -3.13336 -0.00520 0.00344 0.00000 0.00342 -3.12993 D247 -3.13895 0.00339 -0.00574 0.00000 -0.00572 3.13851 D248 0.00855 0.00146 -0.00331 0.00000 -0.00330 0.00526 D249 0.00233 -0.00003 -0.00177 0.00000 -0.00177 0.00056 D250 -3.13335 -0.00197 0.00066 0.00000 0.00065 -3.13270 D251 3.12708 0.00287 -0.01037 0.00000 -0.01036 3.11672 D252 -0.03295 0.00418 -0.00347 0.00000 -0.00346 -0.03641 D253 -0.00865 0.00095 -0.00797 0.00000 -0.00796 -0.01661 D254 3.11450 0.00226 -0.00107 0.00000 -0.00106 3.11345 D255 -3.02733 0.00073 0.00725 0.00000 0.00726 -3.02007 D256 1.19972 0.00018 0.00398 0.00000 0.00399 1.20371 D257 -0.98479 0.00073 0.00539 0.00000 0.00539 -0.97940 D258 0.13372 -0.00097 -0.00006 0.00000 -0.00006 0.13365 D259 -1.92242 -0.00152 -0.00333 0.00000 -0.00334 -1.92575 D260 2.17625 -0.00097 -0.00192 0.00000 -0.00193 2.17432 D261 0.02707 -0.00818 0.01087 0.00000 0.01087 0.03794 D262 3.14069 0.00871 0.01326 0.00000 0.01326 -3.12923 D263 -3.13426 -0.00679 0.01825 0.00000 0.01825 -3.11601 D264 -0.02063 0.01009 0.02064 0.00000 0.02064 0.00001 D265 1.02051 0.00043 -0.00064 0.00000 -0.00064 1.01987 D266 -1.08382 0.00038 -0.00062 0.00000 -0.00062 -1.08444 D267 3.11433 0.00052 -0.00022 0.00000 -0.00022 3.11412 D268 -1.04589 -0.00020 -0.00219 0.00000 -0.00219 -1.04808 D269 3.13296 -0.00025 -0.00216 0.00000 -0.00216 3.13080 D270 1.04794 -0.00011 -0.00176 0.00000 -0.00176 1.04617 D271 -3.07250 -0.00021 -0.00195 0.00000 -0.00195 -3.07445 D272 1.10635 -0.00025 -0.00193 0.00000 -0.00193 1.10443 D273 -0.97867 -0.00012 -0.00153 0.00000 -0.00153 -0.98020 D274 -0.97519 0.00001 -0.00025 0.00000 -0.00025 -0.97544 D275 -3.06927 -0.00009 0.00025 0.00000 0.00025 -3.06902 D276 1.12863 -0.00006 0.00033 0.00000 0.00033 1.12896 D277 1.08724 0.00007 -0.00155 0.00000 -0.00155 1.08569 D278 -1.00684 -0.00003 -0.00105 0.00000 -0.00105 -1.00789 D279 -3.09213 -0.00001 -0.00097 0.00000 -0.00097 -3.09310 D280 3.12376 0.00003 0.00050 0.00000 0.00050 3.12426 D281 1.02968 -0.00007 0.00100 0.00000 0.00100 1.03068 D282 -1.05561 -0.00005 0.00108 0.00000 0.00108 -1.05452 D283 -0.90341 -0.00847 -0.00616 0.00000 -0.00616 -0.90957 D284 -2.99623 -0.00849 -0.00587 0.00000 -0.00587 -3.00210 D285 1.20631 -0.00846 -0.00564 0.00000 -0.00564 1.20067 D286 1.14776 -0.00092 0.00250 0.00000 0.00250 1.15026 D287 -0.94507 -0.00093 0.00279 0.00000 0.00279 -0.94228 D288 -3.02571 -0.00090 0.00302 0.00000 0.00302 -3.02269 D289 -3.11886 0.00939 0.00258 0.00000 0.00258 -3.11629 D290 1.07149 0.00938 0.00287 0.00000 0.00287 1.07437 D291 -1.00914 0.00941 0.00310 0.00000 0.00310 -1.00604 D292 1.03205 -0.00034 0.00592 0.00000 0.00593 1.03798 D293 -1.06232 0.00146 0.00556 0.00000 0.00556 -1.05676 D294 3.12804 0.00500 0.00742 0.00000 0.00743 3.13547 D295 -0.99903 -0.00265 -0.00068 0.00000 -0.00068 -0.99971 D296 -3.09340 -0.00085 -0.00105 0.00000 -0.00105 -3.09445 D297 1.09696 0.00270 0.00082 0.00000 0.00082 1.09778 D298 -3.00930 -0.00323 0.00016 0.00000 0.00016 -3.00914 D299 1.17952 -0.00143 -0.00021 0.00000 -0.00021 1.17931 D300 -0.91331 0.00212 0.00166 0.00000 0.00166 -0.91166 D301 -3.09149 -0.06161 -0.03904 0.00000 -0.03918 -3.13067 D302 -0.15308 -0.00729 0.00563 0.00000 0.00577 -0.14731 D303 -2.03563 0.04649 0.01076 0.00000 0.01104 -2.02459 D304 1.13532 0.03138 0.00869 0.00000 0.00899 1.14431 D305 -0.32755 0.04365 0.06417 0.00000 0.06387 -0.26368 D306 2.84340 0.02854 0.06211 0.00000 0.06182 2.90522 D307 -2.95850 0.13246 0.13995 0.00000 0.13977 -2.81872 D308 1.55584 0.19231 0.07888 0.00000 0.07906 1.63490 Item Value Threshold Converged? Maximum Force 0.228103 0.000450 NO RMS Force 0.019963 0.000300 NO Maximum Displacement 0.861498 0.001800 NO RMS Displacement 0.239178 0.001200 NO Predicted change in Energy=-3.072016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 11 23:46:46 2017, MaxMem= 2147483648 cpu: 131.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.09D-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 6 0 -3.616355 -0.306543 -1.165438 2 6 0 -3.942394 -1.670064 -1.395203 3 6 0 -5.173223 -1.970301 -1.996393 4 1 0 -5.427013 -3.011299 -2.186403 5 6 0 -6.081448 -0.971090 -2.335998 6 1 0 -7.037878 -1.231195 -2.787154 7 6 0 -5.759815 0.362398 -2.092851 8 1 0 -6.467695 1.146462 -2.355768 9 6 0 -4.530972 0.718799 -1.524040 10 6 0 -4.243084 2.198919 -1.299808 11 1 0 -3.190906 2.291757 -1.009258 12 6 0 -5.095109 2.765095 -0.147916 13 1 0 -4.901345 2.224638 0.785097 14 1 0 -6.164835 2.681649 -0.385996 15 1 0 -4.859277 3.825995 0.011351 16 6 0 -4.419526 3.028668 -2.585654 17 1 0 -3.803938 2.625738 -3.400077 18 1 0 -4.118938 4.069067 -2.400494 19 1 0 -5.466273 3.036158 -2.917437 20 6 0 -3.037538 -2.840157 -1.017805 21 1 0 -2.211442 -2.447512 -0.415583 22 6 0 -3.760861 -3.897437 -0.158835 23 1 0 -4.211389 -3.444266 0.731885 24 1 0 -3.043709 -4.663966 0.165124 25 1 0 -4.554729 -4.401116 -0.725530 26 6 0 -2.426885 -3.492794 -2.273633 27 1 0 -1.865887 -2.757744 -2.864050 28 1 0 -3.217404 -3.915450 -2.908870 29 1 0 -1.742804 -4.304263 -1.986908 30 6 0 -2.377125 1.069646 1.426627 31 6 0 -1.858199 2.349953 1.750046 32 6 0 -2.360510 3.007284 2.882025 33 1 0 -1.978253 3.996760 3.124593 34 6 0 -3.334574 2.427586 3.690258 35 1 0 -3.720367 2.963943 4.555799 36 6 0 -3.797894 1.148614 3.392033 37 1 0 -4.540229 0.679176 4.034306 38 6 0 -3.325278 0.441852 2.277860 39 6 0 -0.779516 3.064475 0.938474 40 1 0 -0.464296 2.408085 0.120266 41 6 0 0.467835 3.342902 1.804233 42 1 0 0.886069 2.409514 2.197517 43 1 0 0.221433 4.003609 2.646169 44 1 0 1.239385 3.837490 1.199797 45 6 0 -1.305089 4.376287 0.320481 46 1 0 -2.173750 4.199080 -0.324430 47 1 0 -0.516255 4.847441 -0.281041 48 1 0 -1.602023 5.083303 1.106889 49 6 0 -3.864865 -0.967238 2.050849 50 1 0 -3.290209 -1.423722 1.240016 51 6 0 -5.350639 -0.942674 1.639748 52 1 0 -5.505530 -0.360347 0.726644 53 1 0 -5.953624 -0.500668 2.445042 54 1 0 -5.713254 -1.964421 1.463973 55 6 0 -3.672091 -1.863953 3.292538 56 1 0 -2.633071 -1.846142 3.640038 57 1 0 -3.940183 -2.899960 3.044376 58 1 0 -4.318672 -1.540032 4.118459 59 6 0 3.416010 0.347981 -1.228728 60 6 0 3.909634 1.578498 -1.746107 61 6 0 5.005265 1.558968 -2.618978 62 1 0 5.387360 2.496078 -3.017741 63 6 0 5.623130 0.361571 -2.976180 64 1 0 6.487278 0.367309 -3.639105 65 6 0 5.120388 -0.841613 -2.489502 66 1 0 5.588146 -1.780329 -2.782273 67 6 0 4.008488 -0.874192 -1.635131 68 6 0 3.492878 -2.241773 -1.200422 69 1 0 2.572920 -2.094864 -0.632407 70 6 0 4.495830 -2.953224 -0.272207 71 1 0 4.689100 -2.354595 0.624624 72 1 0 5.447449 -3.123392 -0.794932 73 1 0 4.098171 -3.927924 0.042239 74 6 0 3.132288 -3.125087 -2.412245 75 1 0 2.407113 -2.618389 -3.062350 76 1 0 2.691285 -4.070709 -2.067244 77 1 0 4.020957 -3.364438 -3.010651 78 6 0 2.171246 3.237927 -2.478582 79 1 0 1.410656 2.445708 -2.514799 80 1 0 2.624248 3.321136 -3.476241 81 1 0 1.669614 4.186942 -2.242674 82 6 0 3.249320 2.916137 -1.423062 83 1 0 2.730126 2.802497 -0.464024 84 6 0 4.235098 4.087400 -1.268750 85 1 0 5.034595 3.839720 -0.558551 86 1 0 3.699676 4.971827 -0.897464 87 1 0 4.699058 4.362432 -2.225646 88 6 0 2.014173 -2.008637 1.915192 89 6 0 2.595717 -2.751813 2.953238 90 1 0 2.130415 -3.686710 3.258770 91 6 0 3.759412 -2.327858 3.587523 92 1 0 4.205326 -2.929785 4.377826 93 6 0 4.343198 -1.124099 3.202659 94 1 0 5.252011 -0.783128 3.695282 95 6 0 3.781599 -0.327968 2.195847 96 6 0 4.486774 0.990793 1.875673 97 1 0 3.866704 1.549757 1.167322 98 6 0 5.852052 0.746230 1.204555 99 1 0 5.735715 0.169723 0.280415 100 1 0 6.519746 0.195084 1.881758 101 1 0 6.329612 1.704421 0.957380 102 6 0 4.630422 1.882149 3.125279 103 1 0 3.652619 2.067047 3.588524 104 1 0 5.072550 2.848103 2.844694 105 1 0 5.283202 1.418357 3.876806 106 6 0 0.745060 -2.563128 1.284601 107 1 0 0.590160 -2.034433 0.332259 108 6 0 0.824331 -4.059042 0.929606 109 1 0 1.715304 -4.271123 0.326330 110 1 0 -0.065865 -4.347355 0.354631 111 1 0 0.858871 -4.688654 1.828316 112 6 0 -0.481070 -2.258472 2.160838 113 1 0 -0.607142 -1.177874 2.298393 114 1 0 -0.363154 -2.722246 3.149899 115 1 0 -1.395377 -2.654019 1.700594 116 33 0 -1.904744 0.224170 -0.307628 117 33 0 1.925875 0.432535 0.095638 118 6 0 2.612180 -0.783907 1.522823 119 50 0 0.105658 -0.569752 -1.573797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0731099 0.0384013 0.0369355 Leave Link 202 at Wed Oct 11 23:46:46 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9432.5994012735 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= -0.3344282153 Hartrees. Nuclear repulsion after empirical dispersion term = 9432.2649730583 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Oct 11 23:46:47 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132327 LenP2D= 275512. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.85D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8923718709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1467 1468 1468 1468 1468 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Oct 11 23:52:21 2017, MaxMem= 2147483648 cpu: 2646.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 11 23:52:22 2017, MaxMem= 2147483648 cpu: 3.3 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.015156 0.003758 0.015453 Ang= -2.52 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.022062 -0.005091 -0.022813 Ang= 3.68 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.02D-01 Max alpha theta= 5.370 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 11 23:52:36 2017, MaxMem= 2147483648 cpu: 102.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64101469123 DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64101469123 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.646 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=8.10D-03 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.40D-05 CP: 1.00D+00 E= -6346.64196223935 Delta-E= -0.000947548126 Rises=F Damp=F DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64196223935 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.162D+00 0.838D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.162D+00 0.838D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=8.82D-03 DE=-9.48D-04 OVMax= 2.58D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.44D-05 CP: 1.00D+00 8.81D-01 E= -6346.64089378663 Delta-E= 0.001068452717 Rises=F Damp=F DIIS: error= 5.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64196223935 IErMin= 2 ErrMin= 1.89D-04 ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.97D-04 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: 0.320D-01 0.685D+00 0.283D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: 0.938D-02 0.750D+00 0.241D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=6.33D-03 DE= 1.07D-03 OVMax= 2.01D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.79D-06 CP: 1.00D+00 9.38D-01 3.49D-01 E= -6346.64212210669 Delta-E= -0.001228320058 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64212210669 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.253D-02 0.471D+00 0.159D+00 0.368D+00 Coeff-En: 0.000D+00 0.246D+00 0.000D+00 0.754D+00 Coeff: 0.253D-02 0.471D+00 0.159D+00 0.368D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=1.29D-03 DE=-1.23D-03 OVMax= 3.01D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 9.56D-01 3.12D-01 3.00D-01 E= -6346.64219573452 Delta-E= -0.000073627831 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64219573452 IErMin= 5 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 7.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03 0.302D+00 0.959D-01 0.267D+00 0.335D+00 Coeff: 0.278D-03 0.302D+00 0.959D-01 0.267D+00 0.335D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.27D-04 DE=-7.36D-05 OVMax= 9.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64459034124 Delta-E= -0.002394606714 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64459034124 IErMin= 1 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.27D-04 DE=-2.39D-03 OVMax= 1.47D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -6346.64459675981 Delta-E= -0.000006418577 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64459675981 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D+00 0.742D+00 Coeff: 0.258D+00 0.742D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=8.21D-04 DE=-6.42D-06 OVMax= 2.48D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 1.01D+00 E= -6346.64458369130 Delta-E= 0.000013068518 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64459675981 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 7.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01 0.683D+00 0.305D+00 Coeff: 0.126D-01 0.683D+00 0.305D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=7.12D-04 DE= 1.31D-05 OVMax= 2.29D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.01D+00 3.03D-01 E= -6346.64459908002 Delta-E= -0.000015388721 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64459908002 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.491D+00 0.238D+00 0.278D+00 Coeff: -0.680D-02 0.491D+00 0.238D+00 0.278D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=1.75D-04 DE=-1.54D-05 OVMax= 5.75D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 1.00D+00 1.01D+00 4.01D-01 5.60D-01 E= -6346.64460008683 Delta-E= -0.000001006814 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64460008683 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 8.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-02 0.258D+00 0.128D+00 0.208D+00 0.411D+00 Coeff: -0.532D-02 0.258D+00 0.128D+00 0.208D+00 0.411D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=5.80D-05 DE=-1.01D-06 OVMax= 1.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.02D+00 3.65D-01 4.86D-01 6.22D-01 E= -6346.64460014887 Delta-E= -0.000000062042 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64460014887 IErMin= 6 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 5.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02 0.130D+00 0.649D-01 0.114D+00 0.293D+00 0.401D+00 Coeff: -0.343D-02 0.130D+00 0.649D-01 0.114D+00 0.293D+00 0.401D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.54D-05 DE=-6.20D-08 OVMax= 5.92D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.61D-08 CP: 1.00D+00 1.02D+00 3.68D-01 4.98D-01 6.54D-01 CP: 6.03D-01 E= -6346.64460015701 Delta-E= -0.000000008135 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64460015701 IErMin= 7 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 7.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.433D-01 0.221D-01 0.448D-01 0.144D+00 0.306D+00 Coeff-Com: 0.441D+00 Coeff: -0.135D-02 0.433D-01 0.221D-01 0.448D-01 0.144D+00 0.306D+00 Coeff: 0.441D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=4.73D-06 DE=-8.13D-09 OVMax= 1.68D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.02D+00 3.67D-01 4.92D-01 6.40D-01 CP: 6.88D-01 7.13D-01 E= -6346.64460015863 Delta-E= -0.000000001623 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64460015863 IErMin= 8 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03 0.171D-01 0.898D-02 0.199D-01 0.737D-01 0.174D+00 Coeff-Com: 0.319D+00 0.387D+00 Coeff: -0.594D-03 0.171D-01 0.898D-02 0.199D-01 0.737D-01 0.174D+00 Coeff: 0.319D+00 0.387D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.88D-06 DE=-1.62D-09 OVMax= 4.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 1.00D+00 1.02D+00 3.67D-01 4.93D-01 6.44D-01 CP: 6.86D-01 7.45D-01 6.43D-01 E= -6346.64460015899 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 8.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64460015899 IErMin= 9 ErrMin= 8.95D-08 ErrMax= 8.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.294D-02 0.162D-02 0.449D-02 0.214D-01 0.565D-01 Coeff-Com: 0.122D+00 0.243D+00 0.548D+00 Coeff: -0.142D-03 0.294D-02 0.162D-02 0.449D-02 0.214D-01 0.565D-01 Coeff: 0.122D+00 0.243D+00 0.548D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=1.00D-06 DE=-3.60D-10 OVMax= 1.55D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.09D-09 CP: 1.00D+00 1.02D+00 3.68D-01 4.94D-01 6.47D-01 CP: 6.79D-01 7.36D-01 6.50D-01 8.17D-01 E= -6346.64460015820 Delta-E= 0.000000000793 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.64460015899 IErMin=10 ErrMin= 3.09D-08 ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.446D-03 0.277D-03 0.138D-02 0.840D-02 0.235D-01 Coeff-Com: 0.523D-01 0.125D+00 0.368D+00 0.421D+00 Coeff: -0.393D-04 0.446D-03 0.277D-03 0.138D-02 0.840D-02 0.235D-01 Coeff: 0.523D-01 0.125D+00 0.368D+00 0.421D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=3.83D-07 DE= 7.93D-10 OVMax= 1.35D-06 SCF Done: E(RB97D) = -6346.64460016 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0026 KE= 6.329962800577D+03 PE=-3.390628807074D+04 EE= 1.179741569695D+04 Leave Link 502 at Thu Oct 12 00:00:29 2017, MaxMem= 2147483648 cpu: 3650.4 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132327 LenP2D= 275512. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 00:00:37 2017, MaxMem= 2147483648 cpu: 57.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 00:00:37 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 00:02:02 2017, MaxMem= 2147483648 cpu: 591.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.14241476D-01-1.63115555D-01 2.02749157D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793059 0.000851242 0.002120768 2 6 0.001459207 0.001436253 0.001448954 3 6 -0.000414492 0.000171419 -0.000060605 4 1 0.000049246 -0.000148199 0.000003169 5 6 0.000147188 0.000119299 0.000147216 6 1 0.000022588 -0.000004181 -0.000008322 7 6 -0.000384617 -0.000474167 -0.000483942 8 1 -0.000033397 0.000016225 -0.000002736 9 6 0.002886433 -0.000173086 0.000527071 10 6 -0.000819464 0.000310982 -0.000074074 11 1 0.000876190 0.000569393 0.000437736 12 6 -0.000021400 -0.000132119 -0.000019418 13 1 0.000179627 -0.000267486 0.000129779 14 1 -0.000055748 -0.000013396 0.000103991 15 1 -0.000002911 0.000064185 0.000036955 16 6 0.000019106 0.000148419 0.000248354 17 1 0.000032046 -0.000029820 -0.000039532 18 1 -0.000033671 -0.000002210 -0.000034096 19 1 -0.000066031 -0.000033216 -0.000033791 20 6 -0.000331952 -0.000186386 -0.000387688 21 1 0.000020477 0.000280267 0.000134816 22 6 0.000245834 0.000158904 0.000157771 23 1 0.000214829 -0.000158943 -0.000270595 24 1 0.000026299 -0.000032430 0.000011900 25 1 -0.000176464 -0.000022125 -0.000067665 26 6 -0.000024749 0.000064320 0.000730953 27 1 0.000067706 0.000332763 -0.000245867 28 1 0.000173274 0.000117255 -0.000109226 29 1 -0.000012897 -0.000081165 -0.000083840 30 6 -0.002736607 0.000022233 0.000656130 31 6 0.000381673 -0.001224792 -0.002251473 32 6 -0.000100848 0.000197793 0.000275413 33 1 0.000305075 0.000128758 -0.000072568 34 6 0.000159187 -0.000218160 -0.000326640 35 1 0.000031541 -0.000022778 0.000005318 36 6 0.000002447 0.000257671 0.000205283 37 1 -0.000032217 -0.000291699 0.000131576 38 6 0.000636266 -0.000672064 -0.001918383 39 6 0.000317853 0.000323276 0.001499776 40 1 0.000084161 0.000219125 -0.000473953 41 6 -0.000664467 0.000166579 -0.000054609 42 1 -0.000107923 0.000394452 0.000146231 43 1 -0.000298755 0.000190160 0.000330375 44 1 0.000347808 -0.000570927 -0.000402413 45 6 0.000196301 -0.000588762 -0.000227166 46 1 -0.000497742 -0.000716781 -0.000192804 47 1 0.000135290 0.000172882 -0.000167248 48 1 -0.000123064 0.000060970 0.000078920 49 6 -0.000413592 -0.000001208 0.000757130 50 1 -0.000196868 0.000227158 -0.000049151 51 6 0.000042185 -0.000056821 0.000291594 52 1 0.000127530 -0.000017689 0.000189830 53 1 -0.000034326 -0.000006891 0.000065757 54 1 -0.000092091 0.000221814 0.000032520 55 6 0.000100727 0.000500351 0.000174821 56 1 -0.000680812 0.000045798 -0.000043582 57 1 -0.000042117 -0.000028679 0.000021812 58 1 -0.000156057 0.000319379 0.000046983 59 6 0.001959456 -0.000840340 -0.002597026 60 6 -0.000481374 -0.001225345 0.001313667 61 6 0.000441880 -0.000285039 0.000012475 62 1 0.000083488 -0.000028473 -0.000014764 63 6 -0.000084512 -0.000104383 0.000015775 64 1 -0.000069144 0.000026000 -0.000042320 65 6 0.000239211 -0.000015030 -0.000300036 66 1 0.000017472 0.000013954 0.000030010 67 6 -0.001425716 0.000139620 0.000851451 68 6 0.000723675 -0.000361895 -0.000499682 69 1 0.000416532 -0.000376153 -0.000143730 70 6 0.000073442 -0.000248873 -0.000144540 71 1 0.000103915 -0.000424890 -0.000596222 72 1 -0.000072765 0.000023966 -0.000060454 73 1 0.000021083 0.000109305 0.000008854 74 6 0.000248276 -0.000096256 0.000620371 75 1 -0.000147559 -0.000039882 -0.000323112 76 1 -0.000023406 -0.000006914 -0.000055712 77 1 0.000053633 0.000040217 -0.000284092 78 6 -0.000092914 -0.000085177 0.000233438 79 1 -0.000047289 -0.000011661 0.000014390 80 1 -0.000028295 -0.000001642 0.000007302 81 1 -0.000178300 0.000193824 0.000041836 82 6 0.000218232 -0.000310038 -0.000181855 83 1 -0.000031230 0.000257254 0.001168556 84 6 -0.000082190 0.000338039 -0.000020693 85 1 -0.000017993 -0.000068894 -0.000027940 86 1 0.000040824 -0.000038853 -0.000027811 87 1 -0.000008021 -0.000081948 -0.000059865 88 6 -0.000628066 0.001143373 -0.000874041 89 6 0.000097411 -0.000403983 0.000015296 90 1 -0.000176189 -0.000136790 -0.000054081 91 6 -0.000002922 0.000413761 -0.000415488 92 1 -0.000009322 0.000035385 0.000034735 93 6 0.000001766 -0.000445495 0.000880278 94 1 0.000047920 0.000018648 0.000015018 95 6 -0.001840781 0.000322193 -0.001519147 96 6 0.000427096 -0.000347702 0.000128490 97 1 0.000106192 0.000327137 -0.000463396 98 6 0.000014108 -0.000043511 -0.000083151 99 1 -0.000091375 -0.000024600 0.000129679 100 1 -0.000001024 -0.000027805 -0.000040762 101 1 0.000023783 0.000050523 0.000045243 102 6 -0.000148045 0.000020815 -0.000162706 103 1 -0.000017599 -0.000042722 0.000032344 104 1 0.000057192 0.000037662 0.000011385 105 1 0.000027057 -0.000051672 -0.000027407 106 6 -0.000144792 -0.000584866 0.000655473 107 1 0.001061571 -0.000740389 0.001119341 108 6 -0.000023233 0.000201163 0.000405257 109 1 0.000097241 -0.000063823 -0.000068682 110 1 -0.000135688 -0.000010579 -0.000031719 111 1 0.000082167 -0.000011909 0.000021404 112 6 0.000848823 -0.000251228 -0.000900765 113 1 -0.000166601 -0.000276126 0.000063970 114 1 0.000167054 -0.000109172 -0.000170296 115 1 0.000460840 0.000459677 -0.000106900 116 33 -0.003237840 0.001214102 0.000876346 117 33 -0.005604049 0.008210107 0.005530571 118 6 0.003531425 -0.001962424 0.001509591 119 50 0.003385717 -0.005323389 -0.008541665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008541665 RMS 0.001011780 Leave Link 716 at Thu Oct 12 00:02:02 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 0.010658743 RMS 0.001088956 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 = .10890D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 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 0.00245 0.00256 Eigenvalues --- 0.00266 0.00288 0.00359 0.00383 0.00411 Eigenvalues --- 0.00412 0.00432 0.00443 0.00451 0.00469 Eigenvalues --- 0.00498 0.01260 0.01268 0.01268 0.01281 Eigenvalues --- 0.01337 0.01342 0.01347 0.01354 0.01359 Eigenvalues --- 0.01360 0.01363 0.01466 0.01820 0.01829 Eigenvalues --- 0.01836 0.01893 0.02017 0.02020 0.02022 Eigenvalues --- 0.02025 0.02119 0.02122 0.02123 0.02128 Eigenvalues --- 0.02131 0.02137 0.02140 0.02142 0.02158 Eigenvalues --- 0.02160 0.02169 0.02172 0.02189 0.02189 Eigenvalues --- 0.02203 0.02207 0.03465 0.03556 0.03598 Eigenvalues --- 0.03630 0.03653 0.03670 0.03758 0.03872 Eigenvalues --- 0.04823 0.04826 0.04829 0.04838 0.04844 Eigenvalues --- 0.04845 0.04858 0.04929 0.05351 0.05371 Eigenvalues --- 0.05384 0.05386 0.05397 0.05403 0.05405 Eigenvalues --- 0.05416 0.05422 0.05437 0.05474 0.05477 Eigenvalues --- 0.05480 0.05483 0.05483 0.05501 0.05514 Eigenvalues --- 0.05518 0.05538 0.05552 0.05556 0.05560 Eigenvalues --- 0.05562 0.05564 0.05569 0.05570 0.05571 Eigenvalues --- 0.05571 0.05574 0.05583 0.05584 0.05587 Eigenvalues --- 0.05591 0.05594 0.05602 0.05609 0.05614 Eigenvalues --- 0.05649 0.05678 0.05685 0.07011 0.07758 Eigenvalues --- 0.10727 0.13529 0.14123 0.14123 0.14245 Eigenvalues --- 0.15193 0.15972 0.15998 0.15998 0.15999 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 0.16000 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 --- 0.16024 0.16663 0.16698 0.16804 0.16931 Eigenvalues --- 0.16941 0.16960 0.17012 0.17208 0.18143 Eigenvalues --- 0.18294 0.18315 0.18322 0.18373 0.18399 Eigenvalues --- 0.18584 0.18730 0.20179 0.21520 0.22082 Eigenvalues --- 0.22082 0.22092 0.22119 0.23435 0.23441 Eigenvalues --- 0.23445 0.23464 0.24738 0.24847 0.24888 Eigenvalues --- 0.24896 0.24905 0.24910 0.24962 0.24977 Eigenvalues --- 0.24990 0.24993 0.24994 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.28195 Eigenvalues --- 0.28212 0.28263 0.28279 0.28301 0.28323 Eigenvalues --- 0.28346 0.28369 0.28389 0.28450 0.28461 Eigenvalues --- 0.28476 0.28476 0.28574 0.28646 0.28823 Eigenvalues --- 0.29516 0.29708 0.29717 0.29857 0.29867 Eigenvalues --- 0.29950 0.30018 0.30220 0.33567 0.33757 Eigenvalues --- 0.33774 0.33787 0.33794 0.33798 0.33808 Eigenvalues --- 0.33810 0.33812 0.33821 0.33823 0.33824 Eigenvalues --- 0.33826 0.33827 0.33831 0.33836 0.33842 Eigenvalues --- 0.33847 0.33849 0.33851 0.33862 0.33866 Eigenvalues --- 0.33867 0.33878 0.33881 0.33893 0.33901 Eigenvalues --- 0.33904 0.33912 0.33926 0.33931 0.33933 Eigenvalues --- 0.33934 0.33945 0.33946 0.33955 0.33956 Eigenvalues --- 0.34008 0.34034 0.34073 0.34087 0.34121 Eigenvalues --- 0.34139 0.34159 0.34176 0.34198 0.34211 Eigenvalues --- 0.34217 0.34222 0.34264 0.34280 0.34285 Eigenvalues --- 0.34314 0.34394 0.34519 0.34810 0.34909 Eigenvalues --- 0.34926 0.34939 0.34942 0.34944 0.34982 Eigenvalues --- 0.34993 0.35024 0.35037 0.35038 0.35044 Eigenvalues --- 0.35077 0.37609 0.39609 0.39660 0.39778 Eigenvalues --- 0.40347 0.40484 0.40599 0.40604 0.43213 Eigenvalues --- 0.43253 0.43306 0.43352 0.45348 0.45358 Eigenvalues --- 0.45371 0.45446 0.45500 0.45513 0.45642 Eigenvalues --- 0.45672 0.46681 0.46686 0.46839 0.46875 Eigenvalues --- 0.56460 RFO step: Lambda=-1.29875194D-02 EMin= 2.22244332D-03 Quartic linear search produced a step of -0.03238. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.27276203 RMS(Int)= 0.00547899 Iteration 2 RMS(Cart)= 0.05808975 RMS(Int)= 0.00023521 Iteration 3 RMS(Cart)= 0.00102800 RMS(Int)= 0.00008796 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008796 ITry= 1 IFail=0 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68466 -0.00274 0.00017 -0.01001 -0.00984 2.67483 R2 2.68344 -0.00209 0.00012 -0.00743 -0.00730 2.67615 R3 3.75438 -0.00548 0.00081 -0.04842 -0.04760 3.70678 R4 2.65001 0.00013 -0.00002 0.00087 0.00085 2.65086 R5 2.88473 -0.00028 0.00002 -0.00140 -0.00137 2.88336 R6 2.05641 0.00013 0.00000 0.00024 0.00024 2.05665 R7 2.63115 0.00014 -0.00002 0.00095 0.00092 2.63207 R8 2.05794 -0.00002 0.00000 -0.00003 -0.00003 2.05791 R9 2.63260 0.00018 -0.00002 0.00089 0.00087 2.63347 R10 2.05709 0.00004 0.00000 0.00012 0.00012 2.05721 R11 2.64604 0.00068 -0.00002 0.00149 0.00147 2.64751 R12 2.88077 0.00077 -0.00005 0.00324 0.00319 2.88396 R13 2.07019 0.00101 -0.00006 0.00365 0.00360 2.07379 R14 2.91126 0.00002 -0.00001 0.00025 0.00024 2.91150 R15 2.91105 -0.00006 0.00000 -0.00015 -0.00015 2.91090 R16 2.07022 0.00028 -0.00002 0.00114 0.00112 2.07135 R17 2.07694 0.00003 0.00000 0.00009 0.00009 2.07703 R18 2.07568 0.00007 0.00000 0.00025 0.00024 2.07592 R19 2.07404 0.00006 0.00000 0.00007 0.00007 2.07412 R20 2.07618 -0.00001 0.00000 0.00000 0.00000 2.07618 R21 2.07510 0.00007 0.00000 0.00027 0.00027 2.07537 R22 2.06947 0.00019 -0.00003 0.00149 0.00146 2.07093 R23 2.91463 -0.00020 0.00001 -0.00061 -0.00060 2.91403 R24 2.91284 -0.00032 0.00000 -0.00069 -0.00068 2.91215 R25 2.07158 -0.00037 -0.00003 0.00057 0.00054 2.07212 R26 2.07597 0.00004 0.00000 0.00024 0.00024 2.07620 R27 2.07445 0.00017 -0.00001 0.00056 0.00055 2.07500 R28 2.07320 0.00039 -0.00002 0.00118 0.00116 2.07436 R29 2.07619 -0.00010 0.00000 -0.00021 -0.00021 2.07598 R30 2.07755 0.00003 0.00000 0.00020 0.00020 2.07774 R31 2.68120 -0.00152 0.00027 -0.01232 -0.01204 2.66915 R32 2.68429 0.00060 0.00027 -0.00979 -0.00951 2.67478 R33 3.75367 -0.00066 0.00083 -0.03372 -0.03289 3.72079 R34 2.64951 -0.00040 -0.00002 0.00037 0.00035 2.64986 R35 2.88624 -0.00088 -0.00004 0.00017 0.00013 2.88637 R36 2.05626 0.00020 0.00000 0.00042 0.00042 2.05668 R37 2.63079 -0.00063 -0.00008 0.00224 0.00216 2.63295 R38 2.05770 -0.00002 0.00000 -0.00002 -0.00002 2.05768 R39 2.63166 -0.00022 -0.00008 0.00282 0.00273 2.63439 R40 2.05620 0.00023 0.00000 0.00041 0.00041 2.05661 R41 2.64849 0.00045 -0.00003 0.00157 0.00155 2.65004 R42 2.88344 -0.00094 -0.00005 0.00036 0.00032 2.88376 R43 2.06981 0.00026 -0.00003 0.00165 0.00161 2.07143 R44 2.91713 -0.00053 -0.00001 -0.00036 -0.00038 2.91675 R45 2.91471 -0.00063 0.00003 -0.00223 -0.00220 2.91251 R46 2.07079 -0.00033 -0.00002 0.00032 0.00030 2.07109 R47 2.07535 0.00044 0.00000 0.00053 0.00054 2.07589 R48 2.07461 0.00018 -0.00002 0.00099 0.00097 2.07559 R49 2.07172 0.00062 -0.00004 0.00234 0.00230 2.07402 R50 2.07532 0.00026 -0.00001 0.00090 0.00089 2.07621 R51 2.07567 0.00013 0.00001 -0.00004 -0.00004 2.07563 R52 2.06669 -0.00015 -0.00010 0.00363 0.00354 2.07022 R53 2.91357 -0.00020 0.00001 -0.00073 -0.00072 2.91285 R54 2.91719 -0.00046 0.00000 -0.00066 -0.00066 2.91653 R55 2.06738 -0.00018 -0.00003 0.00076 0.00073 2.06811 R56 2.07652 0.00007 0.00000 0.00014 0.00014 2.07666 R57 2.07556 -0.00019 -0.00001 0.00002 0.00001 2.07557 R58 2.07064 -0.00066 -0.00004 0.00071 0.00067 2.07131 R59 2.07592 0.00003 0.00000 0.00013 0.00013 2.07605 R60 2.07452 0.00021 0.00000 0.00029 0.00029 2.07481 R61 2.68947 -0.00177 0.00005 -0.00400 -0.00396 2.68551 R62 2.67908 0.00201 0.00015 -0.00372 -0.00357 2.67551 R63 3.77075 0.00209 0.00028 -0.00390 -0.00362 3.76713 R64 2.64743 0.00013 -0.00002 0.00107 0.00105 2.64848 R65 2.88433 0.00054 -0.00006 0.00332 0.00326 2.88758 R66 2.05554 0.00001 0.00000 0.00005 0.00005 2.05558 R67 2.63419 -0.00057 -0.00004 0.00083 0.00079 2.63499 R68 2.05820 -0.00003 0.00000 -0.00007 -0.00007 2.05813 R69 2.63022 -0.00042 -0.00002 0.00021 0.00020 2.63042 R70 2.05772 -0.00001 0.00000 0.00005 0.00005 2.05777 R71 2.65056 0.00051 0.00000 0.00064 0.00063 2.65120 R72 2.88151 0.00045 -0.00003 0.00187 0.00184 2.88335 R73 2.06192 -0.00046 -0.00010 0.00344 0.00334 2.06526 R74 2.91144 -0.00013 0.00000 -0.00019 -0.00019 2.91125 R75 2.91458 0.00007 -0.00001 0.00038 0.00037 2.91495 R76 2.07010 -0.00071 -0.00001 -0.00055 -0.00056 2.06954 R77 2.07679 -0.00004 0.00000 -0.00006 -0.00006 2.07673 R78 2.07616 -0.00010 0.00000 -0.00001 -0.00001 2.07615 R79 2.07462 0.00027 -0.00001 0.00062 0.00061 2.07523 R80 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R81 2.07449 0.00019 0.00000 0.00033 0.00033 2.07483 R82 2.07648 0.00004 0.00000 0.00025 0.00025 2.07673 R83 2.07651 -0.00002 0.00000 -0.00007 -0.00007 2.07644 R84 2.07691 0.00026 -0.00001 0.00088 0.00087 2.07778 R85 2.91527 0.00006 0.00000 0.00004 0.00005 2.91532 R86 2.07201 0.00099 -0.00003 0.00260 0.00257 2.07459 R87 2.90762 0.00006 0.00000 0.00027 0.00026 2.90788 R88 2.07433 -0.00001 0.00000 -0.00012 -0.00012 2.07421 R89 2.07590 -0.00006 0.00000 -0.00018 -0.00017 2.07572 R90 2.07573 0.00002 0.00000 0.00017 0.00016 2.07590 R91 2.65104 0.00004 -0.00001 0.00039 0.00038 2.65142 R92 2.87571 -0.00175 -0.00004 -0.00128 -0.00132 2.87439 R93 2.68017 0.00028 0.00013 -0.00505 -0.00492 2.67525 R94 2.05615 0.00018 0.00000 0.00039 0.00039 2.05654 R95 2.62953 -0.00036 -0.00003 0.00067 0.00065 2.63018 R96 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R97 2.63070 -0.00066 -0.00003 0.00055 0.00052 2.63122 R98 2.05701 0.00005 0.00000 0.00025 0.00025 2.05726 R99 2.64756 0.00054 -0.00003 0.00165 0.00163 2.64919 R100 2.89005 0.00014 -0.00002 0.00108 0.00106 2.89112 R101 2.69137 -0.00141 0.00010 -0.00569 -0.00560 2.68577 R102 2.06896 0.00040 -0.00003 0.00177 0.00174 2.07070 R103 2.91177 -0.00006 0.00000 0.00005 0.00005 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3.13744 -0.00064 0.00004 -0.01183 -0.01179 3.12565 D231 3.13215 0.00000 0.00009 -0.00172 -0.00161 3.13055 D232 -0.02258 -0.00012 0.00011 -0.00423 -0.00409 -0.02667 D233 -2.86624 0.00059 -0.00019 0.01427 0.01408 -2.85216 D234 -0.82230 0.00049 -0.00010 0.00983 0.00974 -0.81256 D235 1.38906 0.00033 -0.00025 0.01507 0.01483 1.40388 D236 0.29465 0.00007 -0.00026 0.00626 0.00598 0.30063 D237 2.33859 -0.00002 -0.00017 0.00181 0.00165 2.34023 D238 -1.73324 -0.00019 -0.00032 0.00705 0.00673 -1.72651 D239 -0.00920 0.00056 -0.00025 0.01481 0.01458 0.00538 D240 -3.12239 0.00058 -0.00030 0.01558 0.01529 -3.10711 D241 3.11277 0.00106 -0.00018 0.02304 0.02285 3.13562 D242 -0.00043 0.00108 -0.00023 0.02380 0.02356 0.02313 D243 -3.12037 0.00000 -0.00003 0.00077 0.00073 -3.11964 D244 0.02485 -0.00024 0.00005 -0.00528 -0.00522 0.01963 D245 0.00803 -0.00013 -0.00001 -0.00175 -0.00176 0.00627 D246 -3.12993 -0.00037 0.00008 -0.00780 -0.00771 -3.13764 D247 3.13851 0.00028 -0.00013 0.00770 0.00756 -3.13712 D248 0.00526 0.00014 -0.00007 0.00399 0.00390 0.00916 D249 0.00056 0.00004 -0.00004 0.00165 0.00160 0.00216 D250 -3.13270 -0.00010 0.00001 -0.00207 -0.00206 -3.13476 D251 3.11672 0.00031 -0.00023 0.01075 0.01050 3.12723 D252 -0.03641 0.00028 -0.00008 0.00675 0.00666 -0.02975 D253 -0.01661 0.00017 -0.00017 0.00707 0.00688 -0.00973 D254 3.11345 0.00014 -0.00002 0.00307 0.00303 3.11648 D255 -3.02007 -0.00018 0.00016 -0.00688 -0.00673 -3.02679 D256 1.20371 -0.00003 0.00009 -0.00382 -0.00374 1.19998 D257 -0.97940 -0.00008 0.00012 -0.00440 -0.00429 -0.98368 D258 0.13365 -0.00014 0.00000 -0.00264 -0.00264 0.13102 D259 -1.92575 0.00000 -0.00007 0.00042 0.00035 -1.92540 D260 2.17432 -0.00005 -0.00004 -0.00016 -0.00020 2.17412 D261 0.03794 -0.00064 0.00024 -0.01604 -0.01582 0.02212 D262 -3.12923 -0.00055 0.00029 -0.01691 -0.01663 3.13733 D263 -3.11601 -0.00068 0.00040 -0.02033 -0.01994 -3.13595 D264 0.00001 -0.00059 0.00045 -0.02119 -0.02075 -0.02074 D265 1.01987 0.00002 -0.00001 0.00009 0.00007 1.01994 D266 -1.08444 0.00008 -0.00001 0.00049 0.00048 -1.08397 D267 3.11412 0.00005 0.00000 -0.00002 -0.00003 3.11409 D268 -1.04808 -0.00005 -0.00005 0.00057 0.00052 -1.04756 D269 3.13080 0.00001 -0.00005 0.00097 0.00092 3.13172 D270 1.04617 -0.00002 -0.00004 0.00046 0.00042 1.04659 D271 -3.07445 -0.00004 -0.00004 0.00044 0.00039 -3.07406 D272 1.10443 0.00001 -0.00004 0.00084 0.00080 1.10522 D273 -0.98020 -0.00002 -0.00003 0.00032 0.00029 -0.97991 D274 -0.97544 -0.00009 -0.00001 -0.00040 -0.00041 -0.97585 D275 -3.06902 -0.00015 0.00001 -0.00122 -0.00122 -3.07024 D276 1.12896 -0.00013 0.00001 -0.00111 -0.00110 1.12786 D277 1.08569 0.00014 -0.00003 0.00227 0.00224 1.08793 D278 -1.00789 0.00008 -0.00002 0.00145 0.00143 -1.00646 D279 -3.09310 0.00010 -0.00002 0.00157 0.00155 -3.09155 D280 3.12426 0.00006 0.00001 0.00003 0.00004 3.12430 D281 1.03068 0.00000 0.00002 -0.00079 -0.00077 1.02991 D282 -1.05452 0.00002 0.00002 -0.00067 -0.00065 -1.05517 D283 -0.90957 0.00026 -0.00013 0.00532 0.00519 -0.90438 D284 -3.00210 0.00024 -0.00013 0.00496 0.00484 -2.99727 D285 1.20067 0.00024 -0.00012 0.00481 0.00468 1.20536 D286 1.15026 -0.00023 0.00005 -0.00431 -0.00426 1.14599 D287 -0.94228 -0.00025 0.00006 -0.00467 -0.00461 -0.94689 D288 -3.02269 -0.00025 0.00007 -0.00483 -0.00477 -3.02745 D289 -3.11629 -0.00006 0.00006 -0.00247 -0.00241 -3.11870 D290 1.07437 -0.00008 0.00006 -0.00282 -0.00276 1.07161 D291 -1.00604 -0.00008 0.00007 -0.00298 -0.00291 -1.00896 D292 1.03798 -0.00010 0.00013 -0.00631 -0.00619 1.03179 D293 -1.05676 -0.00021 0.00012 -0.00681 -0.00669 -1.06345 D294 3.13547 -0.00021 0.00016 -0.00817 -0.00801 3.12745 D295 -0.99971 0.00009 -0.00001 0.00006 0.00005 -0.99967 D296 -3.09445 -0.00002 -0.00002 -0.00043 -0.00046 -3.09490 D297 1.09778 -0.00002 0.00002 -0.00180 -0.00178 1.09600 D298 -3.00914 -0.00006 0.00000 -0.00188 -0.00187 -3.01102 D299 1.17931 -0.00016 0.00000 -0.00237 -0.00237 1.17693 D300 -0.91166 -0.00016 0.00004 -0.00374 -0.00370 -0.91535 D301 -3.13067 0.00002 -0.00085 0.00416 0.00287 -3.12781 D302 -0.14731 0.00196 0.00012 0.06764 0.06821 -0.07911 D303 -2.02459 0.00270 0.00023 0.06000 0.05992 -1.96467 D304 1.14431 0.00268 0.00018 0.06067 0.06054 1.20485 D305 -0.26368 -0.00025 0.00141 0.00227 0.00399 -0.25969 D306 2.90522 -0.00027 0.00136 0.00294 0.00460 2.90983 D307 -2.81872 0.00406 0.00306 0.14088 0.14413 -2.67459 D308 1.63490 0.00811 0.00171 0.20704 0.20856 1.84346 Item Value Threshold Converged? Maximum Force 0.010659 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 1.305200 0.001800 NO RMS Displacement 0.324194 0.001200 NO Predicted change in Energy=-5.860840D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 00:02:26 2017, MaxMem= 2147483648 cpu: 169.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.95D-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 6 0 -3.634548 -0.407747 -1.019821 2 6 0 -4.011510 -1.768510 -1.118526 3 6 0 -5.279828 -2.069410 -1.636793 4 1 0 -5.577194 -3.112078 -1.731024 5 6 0 -6.168848 -1.064919 -2.011790 6 1 0 -7.155019 -1.322808 -2.395041 7 6 0 -5.792137 0.270987 -1.887347 8 1 0 -6.487278 1.058825 -2.172305 9 6 0 -4.524396 0.623806 -1.406557 10 6 0 -4.177771 2.105464 -1.289946 11 1 0 -3.107517 2.183264 -1.060181 12 6 0 -4.946760 2.763224 -0.128156 13 1 0 -4.714719 2.269169 0.822382 14 1 0 -6.030449 2.700391 -0.300579 15 1 0 -4.671985 3.823451 -0.043352 16 6 0 -4.400359 2.864528 -2.611707 17 1 0 -3.842755 2.395046 -3.432278 18 1 0 -4.060159 3.903828 -2.505932 19 1 0 -5.463314 2.886072 -2.886998 20 6 0 -3.120733 -2.929714 -0.687007 21 1 0 -2.259373 -2.512146 -0.153467 22 6 0 -3.829417 -3.893096 0.286415 23 1 0 -4.226566 -3.355355 1.155588 24 1 0 -3.117522 -4.651141 0.640913 25 1 0 -4.661547 -4.417983 -0.201187 26 6 0 -2.581044 -3.694209 -1.911386 27 1 0 -2.029929 -3.021903 -2.581636 28 1 0 -3.407680 -4.143470 -2.478555 29 1 0 -1.903807 -4.499150 -1.591526 30 6 0 -2.309334 1.174639 1.315330 31 6 0 -1.737731 2.459846 1.443943 32 6 0 -2.195102 3.289436 2.477813 33 1 0 -1.771547 4.287221 2.575438 34 6 0 -3.175122 2.861370 3.370893 35 1 0 -3.526040 3.525880 4.158888 36 6 0 -3.693935 1.572490 3.256743 37 1 0 -4.444984 1.226247 3.964173 38 6 0 -3.268775 0.702277 2.242580 39 6 0 -0.650687 2.989538 0.510821 40 1 0 -0.374366 2.191934 -0.188483 41 6 0 0.625629 3.367148 1.292330 42 1 0 1.020160 2.502526 1.838160 43 1 0 0.423047 4.175201 2.008388 44 1 0 1.400353 3.713547 0.595058 45 6 0 -1.155220 4.183702 -0.322738 46 1 0 -2.042714 3.912249 -0.908594 47 1 0 -0.369489 4.518448 -1.013877 48 1 0 -1.419382 5.027428 0.329012 49 6 0 -3.872215 -0.698489 2.193092 50 1 0 -3.326204 -1.278344 1.440899 51 6 0 -5.357049 -0.653625 1.781730 52 1 0 -5.486221 -0.180488 0.803385 53 1 0 -5.934603 -0.087227 2.525539 54 1 0 -5.769587 -1.670320 1.731684 55 6 0 -3.710922 -1.441728 3.536054 56 1 0 -2.668872 -1.428521 3.875712 57 1 0 -4.028324 -2.487135 3.420722 58 1 0 -4.334869 -0.986742 4.316534 59 6 0 3.262824 0.447271 -1.199803 60 6 0 3.680018 1.732178 -1.640853 61 6 0 4.738484 1.822004 -2.555088 62 1 0 5.064830 2.800811 -2.899574 63 6 0 5.392067 0.681112 -3.019281 64 1 0 6.226779 0.772349 -3.712901 65 6 0 4.965814 -0.574730 -2.596527 66 1 0 5.463249 -1.468683 -2.969574 67 6 0 3.892741 -0.716187 -1.703902 68 6 0 3.453672 -2.131987 -1.342237 69 1 0 2.557524 -2.064573 -0.720324 70 6 0 4.529370 -2.863421 -0.516874 71 1 0 4.745949 -2.320876 0.409465 72 1 0 5.458389 -2.957136 -1.096395 73 1 0 4.186005 -3.873217 -0.253343 74 6 0 3.069135 -2.945793 -2.594929 75 1 0 2.292166 -2.429184 -3.174069 76 1 0 2.685172 -3.931550 -2.297326 77 1 0 3.935392 -3.103824 -3.250765 78 6 0 1.831544 3.359263 -2.153888 79 1 0 1.102899 2.537980 -2.201610 80 1 0 2.219203 3.529876 -3.167783 81 1 0 1.306243 4.266892 -1.823437 82 6 0 2.983590 3.014507 -1.187492 83 1 0 2.527474 2.815348 -0.208967 84 6 0 3.928164 4.215708 -1.006513 85 1 0 4.777743 3.955742 -0.361987 86 1 0 3.380697 5.048267 -0.544274 87 1 0 4.323031 4.574919 -1.966611 88 6 0 2.289966 -2.160425 1.784079 89 6 0 2.983107 -2.885885 2.764830 90 1 0 2.658897 -3.896814 3.004094 91 6 0 4.084768 -2.345552 3.421777 92 1 0 4.622443 -2.931530 4.165601 93 6 0 4.492804 -1.049991 3.115579 94 1 0 5.356152 -0.622155 3.622285 95 6 0 3.811822 -0.273400 2.167703 96 6 0 4.332029 1.144011 1.920790 97 1 0 3.633230 1.657471 1.250908 98 6 0 5.705304 1.120283 1.222344 99 1 0 5.647506 0.588143 0.266489 100 1 0 6.451481 0.622690 1.857803 101 1 0 6.049609 2.145574 1.028181 102 6 0 4.379287 1.972218 3.219969 103 1 0 3.393793 1.999305 3.702772 104 1 0 4.686867 3.002718 2.994283 105 1 0 5.099822 1.554639 3.935829 106 6 0 1.110927 -2.839591 1.104207 107 1 0 0.892772 -2.268847 0.191531 108 6 0 1.398870 -4.280425 0.644723 109 1 0 2.313605 -4.322664 0.040545 110 1 0 0.559583 -4.647022 0.038064 111 1 0 1.517288 -4.963031 1.496287 112 6 0 -0.151458 -2.770370 1.979669 113 1 0 -0.425872 -1.730301 2.193594 114 1 0 0.021862 -3.286271 2.934154 115 1 0 -0.999885 -3.250326 1.474353 116 33 0 -1.890341 0.115914 -0.291010 117 33 0 1.809594 0.364382 0.162260 118 6 0 2.703316 -0.840464 1.482424 119 50 0 0.098022 -0.828489 -1.523722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735478 0.0398360 0.0369309 Leave Link 202 at Thu Oct 12 00:02:27 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9502.6413577466 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= -0.3468918631 Hartrees. Nuclear repulsion after empirical dispersion term = 9502.2944658835 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 00:02:27 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132942 LenP2D= 277437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.81D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.97D-07 NDBF= 7214 NBFD= 7214 NRank= 7145 NBFDU= 7145 S*AI*S= 14.8259593438 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1492 1492 1492 1493 1493 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 00:08:42 2017, MaxMem= 2147483648 cpu: 2619.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 00:08:43 2017, MaxMem= 2147483648 cpu: 4.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.013559 -0.011100 -0.007130 Ang= 2.17 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.76145331200 Leave Link 401 at Thu Oct 12 00:09:19 2017, MaxMem= 2147483648 cpu: 253.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.42606253895 DIIS: error= 5.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.42606253895 IErMin= 1 ErrMin= 5.82D-03 ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-01 BMatP= 1.35D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.97D-04 MaxDP=3.67D-02 OVMax= 9.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.97D-04 CP: 9.98D-01 E= -6346.62792679433 Delta-E= -0.201864255383 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.62792679433 IErMin= 2 ErrMin= 8.49D-04 ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-03 BMatP= 1.35D-01 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: 0.318D-01 0.968D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.316D-01 0.968D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=3.38D-02 DE=-2.02D-01 OVMax= 1.12D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 9.97D-01 8.14D-01 E= -6346.60259965351 Delta-E= 0.025327140816 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.62792679433 IErMin= 2 ErrMin= 8.49D-04 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 3.66D-03 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: 0.827D-03 0.720D+00 0.280D+00 Coeff-En: 0.000D+00 0.801D+00 0.199D+00 Coeff: 0.144D-03 0.787D+00 0.213D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.00D-02 DE= 2.53D-02 OVMax= 7.10D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.85D-05 CP: 9.98D-01 8.99D-01 5.24D-01 E= -6346.63106248057 Delta-E= -0.028462827051 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.63106248057 IErMin= 4 ErrMin= 4.96D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.66D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.130D-02 0.478D+00 0.102D+00 0.421D+00 Coeff-En: 0.000D+00 0.303D+00 0.000D+00 0.697D+00 Coeff: -0.130D-02 0.477D+00 0.102D+00 0.422D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=6.44D-03 DE=-2.85D-02 OVMax= 1.14D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.90D-05 CP: 9.98D-01 9.35D-01 3.45D-01 5.29D-01 E= -6346.63260781495 Delta-E= -0.001545334388 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.63260781495 IErMin= 5 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.957D-03 0.272D+00 0.398D-01 0.330D+00 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.426D-02 0.996D+00 Coeff: -0.954D-03 0.272D+00 0.397D-01 0.329D+00 0.361D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.78D-03 DE=-1.55D-03 OVMax= 6.71D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 7.63D-06 CP: 9.98D-01 9.39D-01 3.25D-01 5.94D-01 5.49D-01 E= -6346.63275371352 Delta-E= -0.000145898566 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.63275371352 IErMin= 6 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.511D-03 0.129D+00 0.131D-01 0.183D+00 0.299D+00 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.223D+00 0.777D+00 Coeff: -0.511D-03 0.128D+00 0.131D-01 0.183D+00 0.299D+00 0.377D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=9.90D-04 DE=-1.46D-04 OVMax= 3.24D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -6346.63439307337 Delta-E= -0.001639359851 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63439307337 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=9.90D-04 DE=-1.64D-03 OVMax= 4.64D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.63437331082 Delta-E= 0.000019762547 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.63439307337 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 1.18D-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= 0.066 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=1.69D-03 DE= 1.98D-05 OVMax= 5.65D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.45D-06 CP: 1.00D+00 9.29D-01 E= -6346.63438903844 Delta-E= -0.000015727615 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.63439307337 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 6.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D+00 0.375D+00 0.486D+00 Coeff: 0.139D+00 0.375D+00 0.486D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=1.04D-03 DE=-1.57D-05 OVMax= 3.02D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 9.67D-01 5.43D-01 E= -6346.63440034689 Delta-E= -0.000011308448 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.63440034689 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-02 0.262D+00 0.425D+00 0.307D+00 Coeff: 0.642D-02 0.262D+00 0.425D+00 0.307D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.46D-04 DE=-1.13D-05 OVMax= 9.74D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 9.71D-01 6.36D-01 5.24D-01 E= -6346.63440592755 Delta-E= -0.000005580663 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.63440592755 IErMin= 5 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.161D+00 0.274D+00 0.226D+00 0.344D+00 Coeff: -0.650D-02 0.161D+00 0.274D+00 0.226D+00 0.344D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=7.76D-05 DE=-5.58D-06 OVMax= 3.09D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 9.72D-01 6.21D-01 5.27D-01 5.87D-01 E= -6346.63440621599 Delta-E= -0.000000288437 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.63440621599 IErMin= 6 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.850D-01 0.147D+00 0.125D+00 0.246D+00 0.401D+00 Coeff: -0.473D-02 0.850D-01 0.147D+00 0.125D+00 0.246D+00 0.401D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=4.12D-05 DE=-2.88D-07 OVMax= 1.05D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 9.72D-01 6.27D-01 4.78D-01 5.83D-01 CP: 5.50D-01 E= -6346.63440624119 Delta-E= -0.000000025208 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.63440624119 IErMin= 7 ErrMin= 8.25D-07 ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.363D-01 0.629D-01 0.551D-01 0.119D+00 0.277D+00 Coeff-Com: 0.452D+00 Coeff: -0.230D-02 0.363D-01 0.629D-01 0.551D-01 0.119D+00 0.277D+00 Coeff: 0.452D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=8.63D-06 DE=-2.52D-08 OVMax= 3.01D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 9.72D-01 6.26D-01 4.78D-01 5.56D-01 CP: 6.12D-01 7.56D-01 E= -6346.63440624365 Delta-E= -0.000000002456 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.63440624365 IErMin= 8 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-03 0.110D-01 0.189D-01 0.174D-01 0.405D-01 0.127D+00 Coeff-Com: 0.332D+00 0.454D+00 Coeff: -0.761D-03 0.110D-01 0.189D-01 0.174D-01 0.405D-01 0.127D+00 Coeff: 0.332D+00 0.454D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.74D-06 DE=-2.46D-09 OVMax= 8.11D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 9.73D-01 6.25D-01 4.80D-01 5.58D-01 CP: 6.02D-01 7.16D-01 5.71D-01 E= -6346.63440624485 Delta-E= -0.000000001202 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.63440624485 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 4.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.348D-02 0.617D-02 0.597D-02 0.155D-01 0.578D-01 Coeff-Com: 0.180D+00 0.327D+00 0.405D+00 Coeff: -0.291D-03 0.348D-02 0.617D-02 0.597D-02 0.155D-01 0.578D-01 Coeff: 0.180D+00 0.327D+00 0.405D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=1.33D-06 DE=-1.20D-09 OVMax= 3.75D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.85D-09 CP: 1.00D+00 9.73D-01 6.25D-01 4.80D-01 5.60D-01 CP: 5.97D-01 7.33D-01 6.38D-01 7.43D-01 E= -6346.63440624429 Delta-E= 0.000000000558 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.63440624485 IErMin=10 ErrMin= 6.01D-08 ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 8.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.713D-03 0.139D-02 0.146D-02 0.460D-02 0.208D-01 Coeff-Com: 0.754D-01 0.161D+00 0.289D+00 0.446D+00 Coeff: -0.882D-04 0.713D-03 0.139D-02 0.146D-02 0.460D-02 0.208D-01 Coeff: 0.754D-01 0.161D+00 0.289D+00 0.446D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=6.11D-07 DE= 5.58D-10 OVMax= 1.24D-06 SCF Done: E(RB97D) = -6346.63440624 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0026 KE= 6.330158265169D+03 PE=-3.404660098602D+04 EE= 1.186751384872D+04 Leave Link 502 at Thu Oct 12 00:20:33 2017, MaxMem= 2147483648 cpu: 4702.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132942 LenP2D= 277437. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 00:20:40 2017, MaxMem= 2147483648 cpu: 45.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 00:20:40 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 00:21:49 2017, MaxMem= 2147483648 cpu: 545.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.09557632D-01-1.75186317D-01 1.70441013D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083981 0.001551312 0.001034108 2 6 -0.000819140 -0.000556412 -0.001047380 3 6 -0.000067039 -0.000301819 0.000234035 4 1 -0.000162850 -0.000176931 0.000097315 5 6 0.000258068 0.000010837 0.000162110 6 1 0.000035398 0.000015233 -0.000063862 7 6 0.000000043 0.000364209 -0.000683321 8 1 -0.000075333 -0.000079346 0.000002672 9 6 -0.000073242 0.000802937 -0.001305880 10 6 -0.000621317 -0.000021313 -0.000659619 11 1 -0.001802829 -0.001089912 -0.000850213 12 6 -0.000091494 -0.000105000 0.000431404 13 1 -0.001003109 0.001581446 -0.001565563 14 1 -0.000034652 0.000045633 -0.000249413 15 1 0.000038557 -0.000163403 -0.000106798 16 6 -0.000203293 -0.000290326 0.000228903 17 1 0.000102750 -0.000035002 -0.000051102 18 1 -0.000011255 -0.000033992 0.000020989 19 1 -0.000036622 -0.000037934 0.000002140 20 6 -0.000559156 -0.000591787 -0.000274314 21 1 -0.000520962 0.000020664 -0.000553784 22 6 -0.000187973 0.000286080 -0.000191585 23 1 0.000226649 0.000080271 -0.000143896 24 1 -0.000075238 0.000009487 0.000048017 25 1 -0.000129159 -0.000073402 -0.000097056 26 6 0.000108971 0.000316147 0.000542813 27 1 0.000092507 0.000075965 -0.000025716 28 1 0.000062503 0.000041484 -0.000155213 29 1 0.000033599 -0.000043799 -0.000086243 30 6 0.000166133 -0.000608497 -0.000299613 31 6 0.002125361 0.000707175 -0.000002925 32 6 0.000702671 0.000277597 -0.000314052 33 1 0.000026659 0.000127438 0.000101618 34 6 0.000081282 -0.000665389 -0.000630258 35 1 0.000034347 -0.000082445 0.000050539 36 6 0.000284481 -0.000096909 0.000142396 37 1 -0.000034850 0.000047010 0.000216159 38 6 0.000179930 -0.001431039 0.000535461 39 6 0.001030096 0.002220962 0.002135777 40 1 -0.000669026 0.001841110 0.001231130 41 6 -0.004131957 0.004771993 0.003548054 42 1 -0.001059561 0.002231422 0.000210944 43 1 -0.000785999 0.000720277 0.000061252 44 1 -0.006071676 0.001627441 0.005100797 45 6 -0.000611616 0.000860295 0.000242491 46 1 0.001160686 0.001237405 0.000361332 47 1 -0.004024938 -0.000196699 0.002053271 48 1 -0.000341361 0.000026675 0.000260681 49 6 -0.000170043 -0.000037743 0.000846112 50 1 -0.000650432 0.000330551 0.001367301 51 6 -0.000272888 -0.000026725 0.000215692 52 1 -0.000632056 -0.000974597 0.001897553 53 1 0.000008785 0.000068085 0.000105311 54 1 0.000219846 0.000038173 0.000024207 55 6 -0.000057893 0.000079726 -0.000808564 56 1 0.000733063 -0.000107569 0.000041901 57 1 -0.000087093 0.000065466 0.000041830 58 1 0.000274540 0.000251019 0.000206045 59 6 0.001068762 0.001392317 -0.001278795 60 6 0.001012779 -0.000679239 -0.000512050 61 6 0.000344506 0.000124477 0.000102549 62 1 0.000227153 -0.000108190 -0.000214168 63 6 -0.000066915 0.000065979 0.000124268 64 1 -0.000062717 0.000028946 -0.000080389 65 6 0.000073735 -0.000255243 -0.000029889 66 1 0.000114107 -0.000132903 -0.000056454 67 6 -0.000420121 -0.000252869 -0.000234444 68 6 0.000950070 -0.000551827 -0.000445522 69 1 0.006597580 -0.000168847 -0.003467027 70 6 0.001329869 0.000570198 -0.000767001 71 1 -0.000013924 -0.000200731 -0.000276824 72 1 -0.000024077 0.000017877 -0.000184492 73 1 0.002720998 0.001113631 -0.000349931 74 6 0.000627990 -0.000227092 0.000177451 75 1 0.000080080 -0.000206705 -0.000226499 76 1 -0.000163922 0.000164818 -0.000135727 77 1 0.000104214 0.000260894 0.000123622 78 6 0.000783828 -0.000505060 -0.000195482 79 1 0.000117931 0.000561981 0.000215967 80 1 0.000240915 0.000097106 0.000232655 81 1 0.003388495 -0.001245137 -0.001498739 82 6 0.002499482 -0.002534208 -0.001752101 83 1 0.005618800 -0.002104075 -0.004879247 84 6 -0.000250681 -0.000253661 -0.000182937 85 1 -0.000070860 -0.000079529 -0.000050946 86 1 -0.000275865 0.000042739 0.000088108 87 1 -0.000207317 0.000098292 0.000186988 88 6 -0.000985155 0.000429537 0.001610709 89 6 -0.000392185 -0.000565646 -0.000335614 90 1 0.000084699 -0.000166702 -0.000032010 91 6 -0.000176581 0.000283204 -0.000285906 92 1 -0.000085944 0.000047323 0.000107779 93 6 0.000275556 -0.000214525 0.000113882 94 1 0.000032664 -0.000113379 0.000072709 95 6 -0.000614683 -0.000424719 -0.000746996 96 6 -0.000295537 -0.000184484 -0.000100975 97 1 0.000369900 -0.000360344 -0.000094768 98 6 -0.000016355 -0.000342300 0.000051446 99 1 -0.000124042 -0.000087916 -0.000212066 100 1 -0.000035629 0.000031919 -0.000028321 101 1 -0.000025092 -0.000016879 -0.000028198 102 6 0.000010974 0.000213729 -0.000221702 103 1 0.000027915 -0.000015299 -0.000009075 104 1 0.000012214 -0.000061551 -0.000021385 105 1 -0.000030294 -0.000076051 -0.000033173 106 6 -0.000959809 -0.003574723 0.004715826 107 1 -0.001862937 -0.000690991 0.000621393 108 6 -0.000223903 -0.000091851 -0.000404884 109 1 -0.003611593 -0.000738864 0.001033504 110 1 -0.000040959 0.000020919 0.000109587 111 1 -0.000065071 0.000294837 0.000386332 112 6 -0.000614345 -0.000127746 0.000729610 113 1 0.000642474 0.000301183 -0.000268060 114 1 0.000059998 0.000063614 -0.000092818 115 1 0.000047831 -0.000139026 0.000068444 116 33 0.002190312 -0.003535728 -0.001166314 117 33 -0.001852244 0.002686241 0.002052422 118 6 0.001125450 -0.001197980 0.000207467 119 50 -0.001207384 -0.001583275 -0.005867781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597580 RMS 0.001202053 Leave Link 716 at Thu Oct 12 00:21:49 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 0.129047709 RMS 0.009677813 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 = .96778D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 1.02D-02 DEPred=-5.86D-03 R=-1.74D+00 Trust test=-1.74D+00 RLast= 3.86D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67922. Iteration 1 RMS(Cart)= 0.19852324 RMS(Int)= 0.00272994 Iteration 2 RMS(Cart)= 0.02414432 RMS(Int)= 0.00003563 Iteration 3 RMS(Cart)= 0.00012629 RMS(Int)= 0.00001941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001941 ITry= 1 IFail=0 DXMaxC= 8.79D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67483 0.00257 0.00668 0.00000 0.00668 2.68151 R2 2.67615 0.00565 0.00496 0.00000 0.00495 2.68110 R3 3.70678 0.00651 0.03233 0.00000 0.03233 3.73911 R4 2.65086 -0.00040 -0.00058 0.00000 -0.00057 2.65028 R5 2.88336 -0.00093 0.00093 0.00000 0.00093 2.88429 R6 2.05665 0.00019 -0.00016 0.00000 -0.00016 2.05649 R7 2.63207 -0.00152 -0.00062 0.00000 -0.00062 2.63145 R8 2.05791 -0.00001 0.00002 0.00000 0.00002 2.05793 R9 2.63347 -0.00111 -0.00059 0.00000 -0.00059 2.63288 R10 2.05721 -0.00001 -0.00008 0.00000 -0.00008 2.05713 R11 2.64751 0.00046 -0.00100 0.00000 -0.00100 2.64651 R12 2.88396 -0.00127 -0.00216 0.00000 -0.00216 2.88179 R13 2.07379 -0.00202 -0.00244 0.00000 -0.00244 2.07135 R14 2.91150 -0.00004 -0.00016 0.00000 -0.00016 2.91133 R15 2.91090 -0.00036 0.00010 0.00000 0.00010 2.91100 R16 2.07135 -0.00230 -0.00076 0.00000 -0.00076 2.07058 R17 2.07703 0.00008 -0.00006 0.00000 -0.00006 2.07697 R18 2.07592 -0.00016 -0.00016 0.00000 -0.00016 2.07576 R19 2.07412 0.00010 -0.00005 0.00000 -0.00005 2.07407 R20 2.07618 -0.00003 0.00000 0.00000 0.00000 2.07618 R21 2.07537 0.00003 -0.00018 0.00000 -0.00018 2.07519 R22 2.07093 -0.00069 -0.00099 0.00000 -0.00099 2.06994 R23 2.91403 -0.00036 0.00041 0.00000 0.00041 2.91444 R24 2.91215 -0.00028 0.00046 0.00000 0.00046 2.91262 R25 2.07212 -0.00017 -0.00037 0.00000 -0.00037 2.07175 R26 2.07620 -0.00004 -0.00016 0.00000 -0.00016 2.07604 R27 2.07500 0.00018 -0.00037 0.00000 -0.00037 2.07463 R28 2.07436 0.00012 -0.00079 0.00000 -0.00079 2.07358 R29 2.07598 0.00003 0.00014 0.00000 0.00014 2.07613 R30 2.07774 0.00002 -0.00013 0.00000 -0.00013 2.07761 R31 2.66915 0.02363 0.00818 0.00000 0.00818 2.67733 R32 2.67478 0.01160 0.00646 0.00000 0.00646 2.68123 R33 3.72079 0.02543 0.02234 0.00000 0.02234 3.74312 R34 2.64986 0.00318 -0.00024 0.00000 -0.00024 2.64962 R35 2.88637 -0.01402 -0.00009 0.00000 -0.00009 2.88628 R36 2.05668 0.00014 -0.00028 0.00000 -0.00028 2.05640 R37 2.63295 -0.00778 -0.00147 0.00000 -0.00146 2.63148 R38 2.05768 -0.00002 0.00001 0.00000 0.00001 2.05769 R39 2.63439 -0.01215 -0.00186 0.00000 -0.00186 2.63254 R40 2.05661 0.00014 -0.00028 0.00000 -0.00028 2.05633 R41 2.65004 -0.00456 -0.00105 0.00000 -0.00105 2.64899 R42 2.88376 0.00017 -0.00022 0.00000 -0.00022 2.88354 R43 2.07143 -0.00228 -0.00110 0.00000 -0.00110 2.07033 R44 2.91675 -0.00286 0.00026 0.00000 0.00026 2.91701 R45 2.91251 0.00128 0.00149 0.00000 0.00149 2.91400 R46 2.07109 -0.00209 -0.00020 0.00000 -0.00020 2.07088 R47 2.07589 0.00071 -0.00036 0.00000 -0.00036 2.07552 R48 2.07559 -0.00683 -0.00066 0.00000 -0.00066 2.07493 R49 2.07402 -0.00141 -0.00157 0.00000 -0.00157 2.07246 R50 2.07621 -0.00422 -0.00060 0.00000 -0.00060 2.07561 R51 2.07563 0.00028 0.00003 0.00000 0.00003 2.07566 R52 2.07022 -0.00146 -0.00240 0.00000 -0.00240 2.06782 R53 2.91285 -0.00003 0.00049 0.00000 0.00049 2.91334 R54 2.91653 -0.00052 0.00045 0.00000 0.00045 2.91698 R55 2.06811 -0.00206 -0.00050 0.00000 -0.00050 2.06761 R56 2.07666 0.00010 -0.00010 0.00000 -0.00010 2.07656 R57 2.07557 -0.00012 -0.00001 0.00000 -0.00001 2.07557 R58 2.07131 0.00070 -0.00045 0.00000 -0.00045 2.07085 R59 2.07605 -0.00004 -0.00009 0.00000 -0.00009 2.07596 R60 2.07481 0.00008 -0.00020 0.00000 -0.00020 2.07461 R61 2.68551 0.00714 0.00269 0.00000 0.00269 2.68820 R62 2.67551 0.01550 0.00243 0.00000 0.00243 2.67794 R63 3.76713 0.02951 0.00246 0.00000 0.00246 3.76959 R64 2.64848 -0.00050 -0.00071 0.00000 -0.00071 2.64777 R65 2.88758 -0.01300 -0.00221 0.00000 -0.00221 2.88537 R66 2.05558 0.00002 -0.00003 0.00000 -0.00003 2.05555 R67 2.63499 -0.00799 -0.00054 0.00000 -0.00054 2.63445 R68 2.05813 0.00000 0.00005 0.00000 0.00005 2.05818 R69 2.63042 -0.00705 -0.00014 0.00000 -0.00014 2.63029 R70 2.05777 0.00018 -0.00003 0.00000 -0.00003 2.05774 R71 2.65120 0.00076 -0.00043 0.00000 -0.00043 2.65077 R72 2.88335 -0.00521 -0.00125 0.00000 -0.00125 2.88210 R73 2.06526 -0.00742 -0.00227 0.00000 -0.00227 2.06299 R74 2.91125 0.00117 0.00013 0.00000 0.00013 2.91138 R75 2.91495 -0.00008 -0.00025 0.00000 -0.00025 2.91470 R76 2.06954 -0.00034 0.00038 0.00000 0.00038 2.06993 R77 2.07673 0.00007 0.00004 0.00000 0.00004 2.07677 R78 2.07615 -0.00195 0.00001 0.00000 0.00001 2.07616 R79 2.07523 -0.00004 -0.00042 0.00000 -0.00042 2.07482 R80 2.07673 -0.00012 0.00000 0.00000 0.00000 2.07673 R81 2.07483 -0.00001 -0.00023 0.00000 -0.00023 2.07460 R82 2.07673 -0.00052 -0.00017 0.00000 -0.00017 2.07656 R83 2.07644 -0.00010 0.00005 0.00000 0.00005 2.07649 R84 2.07778 -0.00317 -0.00059 0.00000 -0.00059 2.07719 R85 2.91532 -0.00282 -0.00003 0.00000 -0.00003 2.91529 R86 2.07459 -0.00620 -0.00175 0.00000 -0.00175 2.07284 R87 2.90788 -0.00062 -0.00018 0.00000 -0.00018 2.90770 R88 2.07421 -0.00006 0.00008 0.00000 0.00008 2.07429 R89 2.07572 0.00021 0.00012 0.00000 0.00012 2.07584 R90 2.07590 -0.00020 -0.00011 0.00000 -0.00011 2.07579 R91 2.65142 0.00017 -0.00026 0.00000 -0.00026 2.65116 R92 2.87439 0.00368 0.00090 0.00000 0.00090 2.87529 R93 2.67525 0.00916 0.00334 0.00000 0.00334 2.67859 R94 2.05654 0.00013 -0.00026 0.00000 -0.00026 2.05627 R95 2.63018 -0.00076 -0.00044 0.00000 -0.00044 2.62974 R96 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R97 2.63122 -0.00116 -0.00035 0.00000 -0.00035 2.63087 R98 2.05726 0.00002 -0.00017 0.00000 -0.00017 2.05709 R99 2.64919 -0.00012 -0.00110 0.00000 -0.00110 2.64809 R100 2.89112 -0.00085 -0.00072 0.00000 -0.00072 2.89040 R101 2.68577 -0.00107 0.00380 0.00000 0.00380 2.68958 R102 2.07070 -0.00036 -0.00118 0.00000 -0.00118 2.06952 R103 2.91182 -0.00010 -0.00003 0.00000 -0.00003 2.91179 R104 2.91289 -0.00022 0.00026 0.00000 0.00026 2.91316 R105 2.07024 0.00023 -0.00014 0.00000 -0.00014 2.07010 R106 2.07714 -0.00005 0.00000 0.00000 0.00000 2.07714 R107 2.07652 -0.00002 -0.00011 0.00000 -0.00011 2.07642 R108 2.07443 -0.00003 -0.00009 0.00000 -0.00009 2.07434 R109 2.07652 -0.00006 -0.00012 0.00000 -0.00012 2.07641 R110 2.07526 -0.00001 0.00001 0.00000 0.00001 2.07527 R111 2.07553 -0.00055 0.00242 0.00000 0.00242 2.07796 R112 2.90922 -0.00071 0.00001 0.00000 0.00001 2.90923 R113 2.90603 0.00012 -0.00035 0.00000 -0.00035 2.90568 R114 2.07316 -0.00361 -0.00047 0.00000 -0.00047 2.07269 R115 2.07598 -0.00004 -0.00039 0.00000 -0.00039 2.07559 R116 2.07452 0.00008 0.00009 0.00000 0.00009 2.07460 R117 2.07251 0.00004 -0.00018 0.00000 -0.00018 2.07234 R118 2.07632 -0.00011 0.00000 0.00000 0.00000 2.07632 R119 2.07486 -0.00001 -0.00076 0.00000 -0.00076 2.07410 R120 4.76760 0.02271 -0.02294 0.00000 -0.02294 4.74467 R121 3.77625 0.00595 -0.00181 0.00000 -0.00181 3.77444 R122 5.06889 0.00198 -0.02164 0.00000 -0.02164 5.04725 A1 2.11050 -0.00440 -0.00752 0.00000 -0.00752 2.10299 A2 2.11691 -0.00441 0.00363 0.00000 0.00364 2.12055 A3 2.05527 0.00889 0.00408 0.00000 0.00409 2.05935 A4 2.06323 0.00259 0.00269 0.00000 0.00269 2.06592 A5 2.16089 0.00008 0.00263 0.00000 0.00263 2.16352 A6 2.05906 -0.00268 -0.00533 0.00000 -0.00533 2.05372 A7 2.07663 -0.00007 -0.00013 0.00000 -0.00013 2.07650 A8 2.11985 0.00026 0.00125 0.00000 0.00125 2.12110 A9 2.08658 -0.00018 -0.00111 0.00000 -0.00111 2.08547 A10 2.09668 0.00010 0.00043 0.00000 0.00043 2.09711 A11 2.08836 -0.00017 -0.00078 0.00000 -0.00078 2.08758 A12 2.09814 0.00007 0.00036 0.00000 0.00036 2.09849 A13 2.09181 -0.00079 -0.00048 0.00000 -0.00047 2.09134 A14 2.11375 0.00137 0.00039 0.00000 0.00039 2.11414 A15 2.07760 -0.00058 0.00007 0.00000 0.00007 2.07767 A16 2.07016 0.00038 0.00402 0.00000 0.00402 2.07418 A17 2.14553 0.00592 -0.00107 0.00000 -0.00106 2.14447 A18 2.06717 -0.00626 -0.00279 0.00000 -0.00279 2.06438 A19 1.88214 -0.00088 -0.00261 0.00000 -0.00261 1.87953 A20 1.93771 0.00235 0.00264 0.00000 0.00264 1.94035 A21 1.96063 -0.00070 -0.00108 0.00000 -0.00108 1.95955 A22 1.87405 0.00089 0.00222 0.00000 0.00222 1.87626 A23 1.86048 0.00057 0.00007 0.00000 0.00007 1.86055 A24 1.94394 -0.00220 -0.00126 0.00000 -0.00126 1.94268 A25 1.93460 0.00132 0.00134 0.00000 0.00134 1.93594 A26 1.92774 -0.00048 -0.00072 0.00000 -0.00072 1.92702 A27 1.92347 -0.00034 -0.00056 0.00000 -0.00056 1.92291 A28 1.89547 -0.00031 0.00013 0.00000 0.00013 1.89560 A29 1.89138 -0.00036 -0.00007 0.00000 -0.00007 1.89131 A30 1.89010 0.00014 -0.00014 0.00000 -0.00014 1.88996 A31 1.93619 -0.00003 0.00006 0.00000 0.00006 1.93626 A32 1.91643 -0.00003 -0.00053 0.00000 -0.00053 1.91590 A33 1.94402 -0.00003 0.00032 0.00000 0.00032 1.94434 A34 1.89578 0.00002 -0.00003 0.00000 -0.00003 1.89576 A35 1.88883 0.00004 0.00018 0.00000 0.00018 1.88901 A36 1.88102 0.00003 -0.00001 0.00000 -0.00001 1.88101 A37 1.88239 0.00003 0.00121 0.00000 0.00121 1.88360 A38 1.96674 -0.00053 -0.00040 0.00000 -0.00040 1.96634 A39 1.93617 0.00013 0.00047 0.00000 0.00047 1.93664 A40 1.86705 0.00024 0.00096 0.00000 0.00096 1.86801 A41 1.87609 -0.00035 0.00030 0.00000 0.00030 1.87639 A42 1.93110 0.00047 -0.00237 0.00000 -0.00237 1.92873 A43 1.93955 -0.00032 0.00104 0.00000 0.00104 1.94058 A44 1.91447 0.00015 -0.00040 0.00000 -0.00040 1.91407 A45 1.94615 0.00003 -0.00031 0.00000 -0.00031 1.94584 A46 1.89366 0.00003 -0.00011 0.00000 -0.00011 1.89355 A47 1.88803 0.00015 -0.00002 0.00000 -0.00002 1.88801 A48 1.88022 -0.00003 -0.00023 0.00000 -0.00023 1.87999 A49 1.93597 -0.00011 0.00018 0.00000 0.00018 1.93615 A50 1.92788 0.00018 -0.00047 0.00000 -0.00047 1.92741 A51 1.92598 0.00014 -0.00088 0.00000 -0.00088 1.92510 A52 1.88916 -0.00008 0.00107 0.00000 0.00107 1.89024 A53 1.89312 -0.00005 -0.00005 0.00000 -0.00005 1.89307 A54 1.89050 -0.00009 0.00019 0.00000 0.00019 1.89070 A55 2.11568 -0.02185 -0.00947 0.00000 -0.00947 2.10621 A56 2.06853 0.07718 0.01453 0.00000 0.01454 2.08307 A57 2.09353 -0.05593 -0.00424 0.00000 -0.00424 2.08930 A58 2.06400 -0.00273 0.00201 0.00000 0.00201 2.06602 A59 2.15069 0.05502 0.00930 0.00000 0.00930 2.15999 A60 2.06849 -0.05230 -0.01131 0.00000 -0.01131 2.05718 A61 2.07326 -0.00591 -0.00088 0.00000 -0.00088 2.07238 A62 2.11794 0.01200 0.00312 0.00000 0.00313 2.12107 A63 2.09198 -0.00609 -0.00225 0.00000 -0.00226 2.08973 A64 2.09792 0.00163 0.00096 0.00000 0.00095 2.09888 A65 2.08672 -0.00316 -0.00192 0.00000 -0.00191 2.08481 A66 2.09849 0.00153 0.00093 0.00000 0.00093 2.09942 A67 2.09180 -0.00017 -0.00074 0.00000 -0.00074 2.09105 A68 2.11778 0.00004 0.00085 0.00000 0.00086 2.11863 A69 2.07361 0.00013 -0.00011 0.00000 -0.00011 2.07350 A70 2.06256 0.01575 0.00497 0.00000 0.00497 2.06753 A71 2.15691 -0.00146 0.00155 0.00000 0.00156 2.15847 A72 2.06369 -0.01428 -0.00651 0.00000 -0.00650 2.05719 A73 1.89316 0.00506 0.00217 0.00000 0.00218 1.89534 A74 1.94338 -0.00830 -0.00508 0.00000 -0.00508 1.93830 A75 1.94564 -0.00150 0.00292 0.00000 0.00294 1.94858 A76 1.86773 0.00667 0.00136 0.00000 0.00135 1.86908 A77 1.87682 -0.00103 0.00512 0.00000 0.00512 1.88194 A78 1.93369 -0.00013 -0.00604 0.00000 -0.00604 1.92765 A79 1.93568 0.00151 -0.00057 0.00000 -0.00057 1.93511 A80 1.93640 -0.00219 -0.00025 0.00000 -0.00025 1.93615 A81 1.91663 0.00102 0.00099 0.00000 0.00099 1.91762 A82 1.89870 -0.00012 0.00062 0.00000 0.00062 1.89932 A83 1.88710 0.00093 0.00146 0.00000 0.00146 1.88856 A84 1.88799 -0.00115 -0.00226 0.00000 -0.00226 1.88572 A85 1.94097 0.00111 0.00470 0.00000 0.00470 1.94567 A86 1.92003 0.00226 -0.00188 0.00000 -0.00188 1.91816 A87 1.93156 -0.00085 -0.00020 0.00000 -0.00020 1.93135 A88 1.89427 -0.00143 -0.00114 0.00000 -0.00114 1.89314 A89 1.88836 -0.00048 -0.00089 0.00000 -0.00089 1.88748 A90 1.88728 -0.00072 -0.00075 0.00000 -0.00075 1.88653 A91 1.88708 0.00003 -0.00078 0.00000 -0.00078 1.88630 A92 1.94213 0.00204 0.00210 0.00000 0.00210 1.94423 A93 1.95250 -0.00135 0.00008 0.00000 0.00007 1.95257 A94 1.88839 0.00064 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0.00000 -0.00007 -0.01104 D182 -3.14131 -0.00051 0.00014 0.00000 0.00014 -3.14117 D183 -0.03171 0.00105 -0.00272 0.00000 -0.00271 -0.03442 D184 3.09551 0.00365 0.00116 0.00000 0.00116 3.09667 D185 3.12105 -0.00018 -0.00251 0.00000 -0.00250 3.11854 D186 -0.03492 0.00242 0.00137 0.00000 0.00137 -0.03355 D187 0.07693 -0.00017 0.01131 0.00000 0.01131 0.08824 D188 -1.97896 -0.00025 0.01165 0.00000 0.01165 -1.96730 D189 2.12561 0.00097 0.00982 0.00000 0.00982 2.13543 D190 -3.04960 -0.00273 0.00724 0.00000 0.00724 -3.04236 D191 1.17770 -0.00282 0.00759 0.00000 0.00759 1.18529 D192 -1.00092 -0.00159 0.00575 0.00000 0.00575 -0.99517 D193 1.03128 -0.00007 0.00031 0.00000 0.00031 1.03159 D194 -1.07252 0.00050 0.00015 0.00000 0.00015 -1.07237 D195 3.12491 0.00077 0.00018 0.00000 0.00018 3.12509 D196 -1.03511 0.00001 0.00120 0.00000 0.00120 -1.03391 D197 -3.13891 0.00057 0.00104 0.00000 0.00104 -3.13787 D198 1.05852 0.00084 0.00107 0.00000 0.00107 1.05959 D199 -3.06723 -0.00066 0.00113 0.00000 0.00113 -3.06610 D200 1.11216 -0.00009 0.00096 0.00000 0.00096 1.11312 D201 -0.97360 0.00018 0.00099 0.00000 0.00099 -0.97261 D202 -0.97217 -0.00241 0.00078 0.00000 0.00078 -0.97139 D203 -3.06614 -0.00249 0.00115 0.00000 0.00115 -3.06499 D204 1.12986 -0.00254 0.00152 0.00000 0.00152 1.13138 D205 1.09122 0.00015 -0.00054 0.00000 -0.00054 1.09068 D206 -1.00275 0.00007 -0.00016 0.00000 -0.00016 -1.00292 D207 -3.08993 0.00003 0.00020 0.00000 0.00020 -3.08973 D208 3.12765 0.00254 0.00027 0.00000 0.00027 3.12791 D209 1.03368 0.00246 0.00064 0.00000 0.00064 1.03432 D210 -1.05350 0.00242 0.00100 0.00000 0.00100 -1.05250 D211 1.02043 -0.00011 -0.00081 0.00000 -0.00081 1.01962 D212 -1.01145 0.00088 0.00166 0.00000 0.00166 -1.00979 D213 -3.03987 0.00035 -0.00084 0.00000 -0.00084 -3.04071 D214 -1.06876 -0.00053 -0.00103 0.00000 -0.00103 -1.06979 D215 -3.10064 0.00046 0.00144 0.00000 0.00144 -3.09920 D216 1.15412 -0.00007 -0.00106 0.00000 -0.00106 1.15306 D217 3.11657 0.00067 -0.00046 0.00000 -0.00046 3.11611 D218 1.08470 0.00166 0.00201 0.00000 0.00201 1.08671 D219 -0.94373 0.00113 -0.00050 0.00000 -0.00050 -0.94422 D220 -0.90650 -0.00014 -0.00052 0.00000 -0.00052 -0.90702 D221 -2.99961 -0.00008 -0.00022 0.00000 -0.00022 -2.99983 D222 1.20611 0.00000 0.00012 0.00000 0.00012 1.20623 D223 -3.08849 0.00138 0.00062 0.00000 0.00062 -3.08787 D224 1.10158 0.00144 0.00093 0.00000 0.00093 1.10251 D225 -0.97589 0.00152 0.00127 0.00000 0.00127 -0.97462 D226 1.16833 -0.00129 -0.00093 0.00000 -0.00093 1.16740 D227 -0.92479 -0.00123 -0.00062 0.00000 -0.00062 -0.92541 D228 -3.00226 -0.00115 -0.00028 0.00000 -0.00028 -3.00253 D229 -0.00031 0.00440 0.00632 0.00000 0.00632 0.00601 D230 3.12565 0.00601 0.00801 0.00000 0.00801 3.13366 D231 3.13055 -0.00046 0.00109 0.00000 0.00109 3.13163 D232 -0.02667 0.00115 0.00278 0.00000 0.00277 -0.02390 D233 -2.85216 -0.00303 -0.00956 0.00000 -0.00956 -2.86172 D234 -0.81256 0.00018 -0.00662 0.00000 -0.00662 -0.81918 D235 1.40388 -0.00184 -0.01007 0.00000 -0.01007 1.39381 D236 0.30063 0.00213 -0.00406 0.00000 -0.00406 0.29657 D237 2.34023 0.00534 -0.00112 0.00000 -0.00112 2.33911 D238 -1.72651 0.00331 -0.00457 0.00000 -0.00457 -1.73108 D239 0.00538 -0.00306 -0.00990 0.00000 -0.00991 -0.00452 D240 -3.10711 0.00017 -0.01038 0.00000 -0.01039 -3.11749 D241 3.13562 -0.00832 -0.01552 0.00000 -0.01552 3.12010 D242 0.02313 -0.00510 -0.01600 0.00000 -0.01600 0.00713 D243 -3.11964 -0.00051 -0.00050 0.00000 -0.00050 -3.12014 D244 0.01963 0.00097 0.00354 0.00000 0.00354 0.02318 D245 0.00627 0.00111 0.00119 0.00000 0.00119 0.00746 D246 -3.13764 0.00259 0.00524 0.00000 0.00523 -3.13241 D247 -3.13712 -0.00097 -0.00513 0.00000 -0.00513 3.14094 D248 0.00916 -0.00114 -0.00265 0.00000 -0.00265 0.00651 D249 0.00216 0.00051 -0.00109 0.00000 -0.00109 0.00107 D250 -3.13476 0.00034 0.00140 0.00000 0.00140 -3.13336 D251 3.12723 0.00067 -0.00714 0.00000 -0.00713 3.12009 D252 -0.02975 -0.00080 -0.00452 0.00000 -0.00452 -0.03427 D253 -0.00973 0.00050 -0.00467 0.00000 -0.00467 -0.01440 D254 3.11648 -0.00097 -0.00206 0.00000 -0.00206 3.11442 D255 -3.02679 -0.00097 0.00457 0.00000 0.00457 -3.02222 D256 1.19998 -0.00050 0.00254 0.00000 0.00254 1.20252 D257 -0.98368 -0.00072 0.00291 0.00000 0.00291 -0.98077 D258 0.13102 0.00054 0.00179 0.00000 0.00179 0.13280 D259 -1.92540 0.00101 -0.00024 0.00000 -0.00024 -1.92564 D260 2.17412 0.00079 0.00013 0.00000 0.00013 2.17425 D261 0.02212 0.00286 0.01074 0.00000 0.01075 0.03287 D262 3.13733 0.00016 0.01129 0.00000 0.01129 -3.13456 D263 -3.13595 0.00131 0.01354 0.00000 0.01355 -3.12240 D264 -0.02074 -0.00139 0.01409 0.00000 0.01409 -0.00665 D265 1.01994 -0.00022 -0.00005 0.00000 -0.00005 1.01989 D266 -1.08397 -0.00022 -0.00032 0.00000 -0.00032 -1.08429 D267 3.11409 -0.00027 0.00002 0.00000 0.00002 3.11411 D268 -1.04756 0.00018 -0.00035 0.00000 -0.00035 -1.04791 D269 3.13172 0.00018 -0.00062 0.00000 -0.00062 3.13109 D270 1.04659 0.00013 -0.00028 0.00000 -0.00028 1.04631 D271 -3.07406 0.00009 -0.00027 0.00000 -0.00027 -3.07433 D272 1.10522 0.00009 -0.00054 0.00000 -0.00054 1.10468 D273 -0.97991 0.00004 -0.00020 0.00000 -0.00020 -0.98011 D274 -0.97585 -0.00022 0.00028 0.00000 0.00028 -0.97557 D275 -3.07024 -0.00025 0.00083 0.00000 0.00083 -3.06941 D276 1.12786 -0.00026 0.00075 0.00000 0.00075 1.12861 D277 1.08793 0.00008 -0.00152 0.00000 -0.00152 1.08641 D278 -1.00646 0.00004 -0.00097 0.00000 -0.00097 -1.00743 D279 -3.09155 0.00004 -0.00105 0.00000 -0.00105 -3.09260 D280 3.12430 0.00017 -0.00003 0.00000 -0.00003 3.12427 D281 1.02991 0.00013 0.00052 0.00000 0.00052 1.03043 D282 -1.05517 0.00013 0.00044 0.00000 0.00044 -1.05473 D283 -0.90438 -0.00241 -0.00352 0.00000 -0.00352 -0.90790 D284 -2.99727 -0.00234 -0.00328 0.00000 -0.00328 -3.00055 D285 1.20536 -0.00194 -0.00318 0.00000 -0.00318 1.20218 D286 1.14599 0.00103 0.00290 0.00000 0.00290 1.14889 D287 -0.94689 0.00110 0.00313 0.00000 0.00313 -0.94376 D288 -3.02745 0.00150 0.00324 0.00000 0.00324 -3.02422 D289 -3.11870 0.00021 0.00164 0.00000 0.00164 -3.11706 D290 1.07161 0.00028 0.00187 0.00000 0.00187 1.07348 D291 -1.00896 0.00067 0.00198 0.00000 0.00198 -1.00698 D292 1.03179 -0.00127 0.00420 0.00000 0.00420 1.03599 D293 -1.06345 -0.00109 0.00454 0.00000 0.00454 -1.05890 D294 3.12745 -0.00125 0.00544 0.00000 0.00544 3.13290 D295 -0.99967 -0.00006 -0.00003 0.00000 -0.00003 -0.99970 D296 -3.09490 0.00012 0.00031 0.00000 0.00031 -3.09459 D297 1.09600 -0.00003 0.00121 0.00000 0.00121 1.09721 D298 -3.01102 0.00118 0.00127 0.00000 0.00127 -3.00975 D299 1.17693 0.00135 0.00161 0.00000 0.00161 1.17855 D300 -0.91535 0.00120 0.00251 0.00000 0.00251 -0.91284 D301 -3.12781 0.01333 -0.00195 0.00000 -0.00185 -3.12965 D302 -0.07911 -0.00496 -0.04633 0.00000 -0.04643 -0.12553 D303 -1.96467 -0.01390 -0.04070 0.00000 -0.04064 -2.00531 D304 1.20485 -0.01084 -0.04112 0.00000 -0.04105 1.16379 D305 -0.25969 -0.02099 -0.00271 0.00000 -0.00278 -0.26247 D306 2.90983 -0.01794 -0.00313 0.00000 -0.00319 2.90663 D307 -2.67459 -0.04540 -0.09790 0.00000 -0.09794 -2.77253 D308 1.84346 -0.04663 -0.14166 0.00000 -0.14162 1.70184 Item Value Threshold Converged? Maximum Force 0.129048 0.000450 NO RMS Force 0.009678 0.000300 NO Maximum Displacement 0.878735 0.001800 NO RMS Displacement 0.219172 0.001200 NO Predicted change in Energy=-6.768397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 00:21:54 2017, MaxMem= 2147483648 cpu: 32.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.45D-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 6 0 -3.624198 -0.337698 -1.118612 2 6 0 -3.967640 -1.701713 -1.305824 3 6 0 -5.211413 -2.003027 -1.879545 4 1 0 -5.479939 -3.045568 -2.038538 5 6 0 -6.113471 -1.001737 -2.229936 6 1 0 -7.080186 -1.261848 -2.658595 7 6 0 -5.773249 0.333749 -2.025242 8 1 0 -6.477095 1.119208 -2.294820 9 6 0 -4.530978 0.689923 -1.485589 10 6 0 -4.223489 2.171534 -1.296268 11 1 0 -3.164898 2.260117 -1.026096 12 6 0 -5.048305 2.767679 -0.139647 13 1 0 -4.841707 2.242479 0.799530 14 1 0 -6.123162 2.690250 -0.355699 15 1 0 -4.799468 3.829014 -0.004623 16 6 0 -4.415390 2.978223 -2.594484 17 1 0 -3.818810 2.553518 -3.412000 18 1 0 -4.101517 4.018981 -2.435190 19 1 0 -5.467977 2.989661 -2.907283 20 6 0 -3.067515 -2.869495 -0.911288 21 1 0 -2.229378 -2.468111 -0.331428 22 6 0 -3.786523 -3.897188 -0.013833 23 1 0 -4.219366 -3.416156 0.871142 24 1 0 -3.071133 -4.661296 0.319733 25 1 0 -4.593464 -4.408538 -0.554791 26 6 0 -2.480462 -3.559022 -2.158485 27 1 0 -1.922390 -2.843754 -2.775729 28 1 0 -3.283314 -3.990955 -2.771567 29 1 0 -1.798681 -4.368706 -1.861299 30 6 0 -2.354744 1.108405 1.392502 31 6 0 -1.817509 2.393215 1.653098 32 6 0 -2.304767 3.107901 2.756613 33 1 0 -1.908229 4.102149 2.952585 34 6 0 -3.281350 2.576275 3.594930 35 1 0 -3.655417 3.155363 4.437782 36 6 0 -3.763801 1.291454 3.355875 37 1 0 -4.509444 0.861110 4.021397 38 6 0 -3.307121 0.530195 2.271014 39 6 0 -0.735101 3.049831 0.798662 40 1 0 -0.432897 2.345531 0.015775 41 6 0 0.521924 3.360974 1.638797 42 1 0 0.931488 2.446310 2.082154 43 1 0 0.290118 4.071754 2.443386 44 1 0 1.295350 3.809314 1.001291 45 6 0 -1.252349 4.328530 0.109297 46 1 0 -2.127189 4.120456 -0.518478 47 1 0 -0.463759 4.757088 -0.523842 48 1 0 -1.538154 5.082390 0.855270 49 6 0 -3.868651 -0.878466 2.101474 50 1 0 -3.303660 -1.375904 1.307300 51 6 0 -5.354549 -0.846078 1.691818 52 1 0 -5.500918 -0.297605 0.756468 53 1 0 -5.948921 -0.362694 2.479584 54 1 0 -5.734251 -1.867810 1.556742 55 6 0 -3.686480 -1.727634 3.377573 56 1 0 -2.646169 -1.712043 3.721658 57 1 0 -3.971460 -2.768491 3.172094 58 1 0 -4.325470 -1.360397 4.191252 59 6 0 3.371189 0.379162 -1.219881 60 6 0 3.842531 1.628218 -1.711106 61 6 0 4.928686 1.643509 -2.596105 62 1 0 5.294641 2.594744 -2.976147 63 6 0 5.558214 0.463037 -2.988107 64 1 0 6.414812 0.495989 -3.659957 65 6 0 5.077777 -0.757928 -2.523592 66 1 0 5.555218 -1.683164 -2.842508 67 6 0 3.975883 -0.825173 -1.658176 68 6 0 3.482589 -2.209066 -1.248837 69 1 0 2.568602 -2.087022 -0.664444 70 6 0 4.506745 -2.930364 -0.351959 71 1 0 4.705966 -2.350996 0.556034 72 1 0 5.452659 -3.076752 -0.891931 73 1 0 4.124893 -3.916886 -0.055293 74 6 0 3.116258 -3.068316 -2.476220 75 1 0 2.375957 -2.556026 -3.104710 76 1 0 2.691869 -4.027366 -2.147846 77 1 0 3.999384 -3.282160 -3.092331 78 6 0 2.070660 3.282558 -2.374986 79 1 0 1.319321 2.481786 -2.416985 80 1 0 2.505316 3.394753 -3.377940 81 1 0 1.561298 4.219418 -2.108367 82 6 0 3.170498 2.949647 -1.345683 83 1 0 2.668950 2.807810 -0.380530 84 6 0 4.144188 4.129476 -1.179864 85 1 0 4.958440 3.875203 -0.489055 86 1 0 3.604393 4.998161 -0.779009 87 1 0 4.588649 4.432500 -2.137593 88 6 0 2.097379 -2.066964 1.871767 89 6 0 2.712720 -2.807521 2.892138 90 1 0 2.290295 -3.769286 3.176035 91 6 0 3.857615 -2.346327 3.534837 92 1 0 4.331475 -2.945634 4.310738 93 6 0 4.387939 -1.110194 3.175757 94 1 0 5.282922 -0.741595 3.673868 95 6 0 3.789985 -0.317157 2.187221 96 6 0 4.438800 1.035972 1.891335 97 1 0 3.794351 1.582599 1.194759 98 6 0 5.810769 0.861101 1.212113 99 1 0 5.714876 0.298363 0.277160 100 1 0 6.502944 0.324784 1.876524 101 1 0 6.247687 1.842797 0.982500 102 6 0 4.549314 1.908040 3.157725 103 1 0 3.566123 2.043176 3.626771 104 1 0 4.950406 2.896764 2.895266 105 1 0 5.222971 1.456909 3.898452 106 6 0 0.855914 -2.662211 1.224068 107 1 0 0.683382 -2.118576 0.283946 108 6 0 1.002530 -4.144494 0.834971 109 1 0 1.904633 -4.302992 0.231564 110 1 0 0.128230 -4.458278 0.248863 111 1 0 1.061173 -4.792914 1.718910 112 6 0 -0.386747 -2.431807 2.099841 113 1 0 -0.560499 -1.361268 2.262200 114 1 0 -0.253912 -2.913574 3.078354 115 1 0 -1.280674 -2.855174 1.624123 116 33 0 -1.900659 0.191966 -0.303793 117 33 0 1.889379 0.410042 0.115198 118 6 0 2.639142 -0.808366 1.509021 119 50 0 0.101925 -0.651623 -1.561561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0732379 0.0388490 0.0369062 Leave Link 202 at Thu Oct 12 00:21:54 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9451.8725393157 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= -0.3372072769 Hartrees. Nuclear repulsion after empirical dispersion term = 9451.5353320388 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 00:21:54 2017, MaxMem= 2147483648 cpu: 0.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132523 LenP2D= 276047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.88D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.54D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8716140048 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1468 1469 1469 1469 1469 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 00:29:05 2017, MaxMem= 2147483648 cpu: 3027.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 00:29:06 2017, MaxMem= 2147483648 cpu: 5.0 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004160 -0.003516 -0.001859 Ang= 0.66 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.009407 0.007571 0.005292 Ang= -1.51 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.21D-01 Max alpha theta= 6.201 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 12 00:29:28 2017, MaxMem= 2147483648 cpu: 157.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64294799080 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64294799080 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 2.56D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.547 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=6.47D-03 OVMax= 3.13D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 E= -6346.64317572477 Delta-E= -0.000227733979 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64317572477 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D+00 0.885D+00 Coeff: 0.115D+00 0.885D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.69D-03 DE=-2.28D-04 OVMax= 5.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 9.70D-01 E= -6346.64310699437 Delta-E= 0.000068730402 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64317572477 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.126D-01 0.650D+00 0.337D+00 Coeff-En: 0.000D+00 0.727D+00 0.273D+00 Coeff: 0.605D-02 0.690D+00 0.304D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.63D-03 DE= 6.87D-05 OVMax= 5.41D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 9.86D-01 3.90D-01 E= -6346.64319349442 Delta-E= -0.000086500047 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64319349442 IErMin= 4 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02 0.464D+00 0.233D+00 0.302D+00 Coeff: 0.149D-02 0.464D+00 0.233D+00 0.302D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.82D-04 DE=-8.65D-05 OVMax= 2.02D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.64550618332 Delta-E= -0.002312688897 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64550618332 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-06 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.82D-04 DE=-2.31D-03 OVMax= 2.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -6346.64550415313 Delta-E= 0.000002030183 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64550618332 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 9.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D+00 0.502D+00 Coeff: 0.498D+00 0.502D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=1.44D-03 DE= 2.03D-06 OVMax= 4.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 9.65D-01 E= -6346.64548723295 Delta-E= 0.000016920187 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64550618332 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 9.49D-06 IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01 Coeff-Com: 0.215D-01 0.593D+00 0.385D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: 0.105D-01 0.615D+00 0.375D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=1.02D-03 DE= 1.69D-05 OVMax= 3.10D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 9.99D-01 4.87D-01 E= -6346.64551510997 Delta-E= -0.000027877024 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64551510997 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 9.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.427D+00 0.263D+00 0.317D+00 Coeff: -0.730D-02 0.427D+00 0.263D+00 0.317D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.23D-04 DE=-2.79D-05 OVMax= 4.03D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 1.00D+00 1.00D+00 4.44D-01 5.22D-01 E= -6346.64551625182 Delta-E= -0.000001141851 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64551625182 IErMin= 5 ErrMin= 3.39D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.231D+00 0.141D+00 0.197D+00 0.437D+00 Coeff: -0.613D-02 0.231D+00 0.141D+00 0.197D+00 0.437D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.99D-05 DE=-1.14D-06 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.00D+00 4.33D-01 4.93D-01 6.93D-01 E= -6346.64551628220 Delta-E= -0.000000030383 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64551628220 IErMin= 6 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.102D+00 0.623D-01 0.949D-01 0.339D+00 0.405D+00 Coeff: -0.320D-02 0.102D+00 0.623D-01 0.949D-01 0.339D+00 0.405D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.31D-05 DE=-3.04D-08 OVMax= 3.68D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 1.00D+00 4.33D-01 4.68D-01 7.09D-01 CP: 7.22D-01 E= -6346.64551629173 Delta-E= -0.000000009524 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64551629173 IErMin= 7 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 9.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.366D-01 0.221D-01 0.369D-01 0.159D+00 0.265D+00 Coeff-Com: 0.482D+00 Coeff: -0.132D-02 0.366D-01 0.221D-01 0.369D-01 0.159D+00 0.265D+00 Coeff: 0.482D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=5.23D-06 DE=-9.52D-09 OVMax= 1.00D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.00D+00 4.35D-01 4.77D-01 7.02D-01 CP: 7.09D-01 7.91D-01 E= -6346.64551629239 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64551629239 IErMin= 8 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-03 0.126D-01 0.752D-02 0.145D-01 0.732D-01 0.148D+00 Coeff-Com: 0.377D+00 0.368D+00 Coeff: -0.522D-03 0.126D-01 0.752D-02 0.145D-01 0.732D-01 0.148D+00 Coeff: 0.377D+00 0.368D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.09D-06 DE=-6.60D-10 OVMax= 5.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 1.00D+00 1.01D+00 4.34D-01 4.76D-01 7.07D-01 CP: 7.16D-01 7.94D-01 6.02D-01 E= -6346.64551629303 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64551629303 IErMin= 9 ErrMin= 7.82D-08 ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.255D-02 0.152D-02 0.354D-02 0.230D-01 0.558D-01 Coeff-Com: 0.167D+00 0.237D+00 0.510D+00 Coeff: -0.142D-03 0.255D-02 0.152D-02 0.354D-02 0.230D-01 0.558D-01 Coeff: 0.167D+00 0.237D+00 0.510D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=6.94D-07 DE=-6.37D-10 OVMax= 1.34D-06 SCF Done: E(RB97D) = -6346.64551629 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0026 KE= 6.329998777239D+03 PE=-3.394489023287D+04 EE= 1.181671060730D+04 Leave Link 502 at Thu Oct 12 00:36:07 2017, MaxMem= 2147483648 cpu: 3160.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132523 LenP2D= 276047. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 00:36:12 2017, MaxMem= 2147483648 cpu: 32.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 00:36:12 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 00:37:20 2017, MaxMem= 2147483648 cpu: 543.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.91927366D-01-1.68945639D-01 1.97793095D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441446 0.001194884 0.001840851 2 6 0.000762743 0.000836905 0.000621890 3 6 -0.000291447 0.000028810 0.000067382 4 1 -0.000010802 -0.000155741 0.000024251 5 6 0.000193326 0.000071732 0.000155159 6 1 0.000027022 0.000000723 -0.000026990 7 6 -0.000282068 -0.000220934 -0.000469979 8 1 -0.000044947 -0.000013504 -0.000011790 9 6 0.001925675 0.000093706 -0.000025927 10 6 -0.000723934 0.000233317 -0.000213046 11 1 0.000235055 0.000211563 0.000015196 12 6 -0.000026196 -0.000156339 0.000134210 13 1 -0.000061249 0.000229832 -0.000153897 14 1 -0.000046383 -0.000002701 0.000005685 15 1 0.000016575 -0.000001267 0.000012624 16 6 -0.000028506 0.000007498 0.000256881 17 1 0.000067089 -0.000027842 -0.000041506 18 1 -0.000031164 0.000002951 -0.000026967 19 1 -0.000059288 -0.000034000 -0.000015852 20 6 -0.000404245 -0.000307286 -0.000462477 21 1 -0.000047665 0.000166969 -0.000194420 22 6 0.000177615 0.000266799 0.000064538 23 1 0.000141824 -0.000058255 -0.000180597 24 1 -0.000018440 -0.000019076 0.000023627 25 1 -0.000190832 -0.000077567 -0.000064297 26 6 -0.000019830 0.000135345 0.000688223 27 1 0.000067210 0.000252422 -0.000165918 28 1 0.000155646 0.000100905 -0.000127165 29 1 0.000050600 -0.000039887 -0.000067899 30 6 -0.001810649 -0.000138506 0.000199734 31 6 0.000717426 -0.000609923 -0.001369322 32 6 0.000208379 0.000238532 0.000037149 33 1 0.000256113 0.000177223 -0.000037308 34 6 0.000157314 -0.000378970 -0.000407155 35 1 0.000025847 -0.000046520 0.000023084 36 6 0.000021661 0.000229260 0.000122132 37 1 -0.000019032 -0.000209480 0.000199155 38 6 0.000354292 -0.000959639 -0.001231312 39 6 0.000566770 0.000758161 0.001575366 40 1 -0.000000986 0.000628290 0.000098096 41 6 -0.001138445 0.000769767 0.000579830 42 1 -0.000330216 0.000742586 0.000004577 43 1 -0.000347816 0.000372876 0.000219740 44 1 -0.000104042 -0.000402053 0.000065522 45 6 0.000076320 -0.000319759 -0.000130529 46 1 -0.000048044 -0.000266314 -0.000008075 47 1 0.000005334 0.000043908 -0.000104365 48 1 -0.000179176 -0.000061760 0.000152730 49 6 -0.000242870 0.000088316 0.000698788 50 1 -0.000202087 0.000070062 0.000317060 51 6 -0.000078154 -0.000025000 0.000257883 52 1 -0.000017532 -0.000392947 0.000537231 53 1 -0.000028661 0.000000437 0.000111603 54 1 0.000031046 0.000112742 0.000028525 55 6 0.000155656 0.000226780 -0.000447201 56 1 0.000334918 -0.000046569 -0.000168166 57 1 -0.000060510 0.000019126 0.000053075 58 1 0.000020905 0.000291447 0.000162269 59 6 0.001636160 -0.000230786 -0.001916745 60 6 -0.000029554 -0.001077712 0.000810983 61 6 0.000400356 -0.000127921 0.000056024 62 1 0.000128778 -0.000060313 -0.000066331 63 6 -0.000096948 -0.000045677 0.000025130 64 1 -0.000070722 0.000031609 -0.000052961 65 6 0.000224754 -0.000123829 -0.000208943 66 1 0.000044825 -0.000064870 0.000054708 67 6 -0.001154982 0.000092435 0.000518720 68 6 0.000674384 -0.000431873 -0.000464252 69 1 0.001964200 -0.000498941 -0.000992341 70 6 0.000267174 -0.000101441 -0.000270913 71 1 0.000134456 -0.000328048 -0.000504723 72 1 -0.000060972 0.000055483 -0.000098508 73 1 0.000220924 0.000180909 -0.000014017 74 6 0.000331319 -0.000129273 0.000497810 75 1 -0.000114965 -0.000076482 -0.000298256 76 1 -0.000054797 0.000031456 -0.000076076 77 1 0.000069021 0.000116110 -0.000162090 78 6 -0.000270278 -0.000207339 0.000288778 79 1 0.000036540 0.000024482 0.000055035 80 1 -0.000002942 0.000053530 0.000060463 81 1 -0.000098990 0.000059379 0.000028978 82 6 0.000215785 -0.000555758 0.000004493 83 1 0.000313711 0.000045342 0.000472591 84 6 -0.000098507 0.000217266 -0.000043526 85 1 -0.000034453 -0.000040929 -0.000037989 86 1 -0.000022155 -0.000019032 -0.000025535 87 1 -0.000033452 -0.000031686 -0.000011460 88 6 -0.000710441 0.000929076 -0.000130222 89 6 -0.000042825 -0.000421795 -0.000102797 90 1 -0.000098328 -0.000148184 -0.000049259 91 6 -0.000032636 0.000346741 -0.000381470 92 1 -0.000034153 0.000039470 0.000048188 93 6 0.000107443 -0.000373337 0.000637627 94 1 0.000034061 0.000011823 0.000014878 95 6 -0.001460539 -0.000000575 -0.001250973 96 6 0.000191053 -0.000231937 -0.000017171 97 1 0.000159009 0.000096239 -0.000418227 98 6 -0.000028621 -0.000167805 -0.000034748 99 1 -0.000132244 -0.000067706 -0.000069118 100 1 0.000031072 -0.000018779 -0.000023813 101 1 0.000013001 0.000002640 0.000031218 102 6 -0.000078875 0.000078464 -0.000192173 103 1 0.000003626 -0.000017294 0.000017783 104 1 0.000007314 -0.000009527 0.000034960 105 1 0.000014562 -0.000072420 -0.000018807 106 6 -0.000420258 -0.001523442 0.001858647 107 1 0.000251598 -0.000557408 0.000669111 108 6 -0.000016872 0.000163051 0.000166435 109 1 -0.000349332 0.000034443 0.000173469 110 1 -0.000070264 -0.000059913 0.000013415 111 1 0.000093157 0.000062811 0.000111809 112 6 -0.000161511 0.000068304 0.000066294 113 1 -0.000237141 0.000236998 -0.000051200 114 1 0.000106652 -0.000018141 -0.000062696 115 1 -0.000039181 0.000205197 0.000020030 116 33 -0.001286015 -0.000229136 0.000176118 117 33 -0.004592572 0.007374194 0.004283662 118 6 0.002596151 -0.001797932 0.001080695 119 50 0.002248742 -0.004322244 -0.007432615 ------------------------------------------------------------------- Cartesian Forces: Max 0.007432615 RMS 0.000836073 Leave Link 716 at Thu Oct 12 00:37:20 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 0.011740349 RMS 0.001265365 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 = .12654D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00223 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 0.00245 0.00247 0.00256 Eigenvalues --- 0.00259 0.00289 0.00382 0.00395 0.00410 Eigenvalues --- 0.00429 0.00433 0.00442 0.00455 0.00487 Eigenvalues --- 0.01189 0.01256 0.01268 0.01269 0.01280 Eigenvalues --- 0.01327 0.01342 0.01345 0.01350 0.01359 Eigenvalues --- 0.01361 0.01387 0.01809 0.01818 0.01831 Eigenvalues --- 0.01902 0.02009 0.02012 0.02021 0.02022 Eigenvalues --- 0.02119 0.02122 0.02123 0.02128 0.02131 Eigenvalues --- 0.02136 0.02140 0.02141 0.02158 0.02160 Eigenvalues --- 0.02169 0.02172 0.02189 0.02189 0.02203 Eigenvalues --- 0.02206 0.03457 0.03550 0.03597 0.03606 Eigenvalues --- 0.03631 0.03663 0.03674 0.03806 0.04806 Eigenvalues --- 0.04828 0.04830 0.04835 0.04842 0.04844 Eigenvalues --- 0.04855 0.04919 0.05339 0.05356 0.05373 Eigenvalues --- 0.05385 0.05400 0.05405 0.05406 0.05414 Eigenvalues --- 0.05419 0.05425 0.05438 0.05476 0.05480 Eigenvalues --- 0.05481 0.05483 0.05483 0.05501 0.05509 Eigenvalues --- 0.05517 0.05548 0.05558 0.05559 0.05561 Eigenvalues --- 0.05563 0.05567 0.05568 0.05569 0.05569 Eigenvalues --- 0.05570 0.05580 0.05581 0.05584 0.05589 Eigenvalues --- 0.05593 0.05600 0.05601 0.05607 0.05645 Eigenvalues --- 0.05677 0.05681 0.06449 0.07795 0.08431 Eigenvalues --- 0.10419 0.12838 0.14122 0.14128 0.14637 Eigenvalues --- 0.15783 0.15931 0.15997 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16231 0.16686 0.16746 0.16831 0.16932 Eigenvalues --- 0.16954 0.16972 0.17037 0.17234 0.17917 Eigenvalues --- 0.18245 0.18310 0.18331 0.18364 0.18411 Eigenvalues --- 0.18582 0.18642 0.18821 0.20729 0.22082 Eigenvalues --- 0.22084 0.22086 0.22104 0.23440 0.23443 Eigenvalues --- 0.23464 0.23470 0.24674 0.24837 0.24883 Eigenvalues --- 0.24902 0.24906 0.24925 0.24965 0.24978 Eigenvalues --- 0.24986 0.24990 0.24993 0.24996 0.24996 Eigenvalues --- 0.24998 0.24999 0.24999 0.28195 0.28213 Eigenvalues --- 0.28262 0.28279 0.28301 0.28323 0.28346 Eigenvalues --- 0.28369 0.28389 0.28450 0.28461 0.28476 Eigenvalues --- 0.28476 0.28574 0.28646 0.28760 0.29515 Eigenvalues --- 0.29705 0.29719 0.29847 0.29868 0.29941 Eigenvalues --- 0.30016 0.30177 0.33564 0.33757 0.33774 Eigenvalues --- 0.33787 0.33794 0.33798 0.33808 0.33808 Eigenvalues --- 0.33812 0.33821 0.33823 0.33824 0.33826 Eigenvalues --- 0.33826 0.33831 0.33836 0.33842 0.33849 Eigenvalues --- 0.33849 0.33851 0.33862 0.33866 0.33871 Eigenvalues --- 0.33878 0.33881 0.33893 0.33901 0.33901 Eigenvalues --- 0.33912 0.33927 0.33931 0.33932 0.33934 Eigenvalues --- 0.33943 0.33945 0.33947 0.33956 0.34002 Eigenvalues --- 0.34032 0.34061 0.34084 0.34112 0.34140 Eigenvalues --- 0.34153 0.34174 0.34193 0.34207 0.34212 Eigenvalues --- 0.34216 0.34248 0.34275 0.34285 0.34313 Eigenvalues --- 0.34391 0.34525 0.34767 0.34909 0.34926 Eigenvalues --- 0.34939 0.34942 0.34944 0.34982 0.34993 Eigenvalues --- 0.35024 0.35036 0.35038 0.35044 0.35077 Eigenvalues --- 0.37613 0.39429 0.39582 0.39716 0.39994 Eigenvalues --- 0.40376 0.40601 0.40606 0.43200 0.43253 Eigenvalues --- 0.43298 0.43345 0.45338 0.45358 0.45376 Eigenvalues --- 0.45446 0.45480 0.45508 0.45613 0.45666 Eigenvalues --- 0.46681 0.46685 0.46837 0.46868 0.49645 Eigenvalues --- 0.71005 RFO step: Lambda=-1.08290585D-02 EMin= 1.68855391D-03 Quartic linear search produced a step of -0.13772. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.11080658 RMS(Int)= 0.00113712 Iteration 2 RMS(Cart)= 0.00427480 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 ITry= 1 IFail=0 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68151 -0.00126 0.00043 -0.00534 -0.00491 2.67660 R2 2.68110 -0.00010 0.00032 -0.00367 -0.00335 2.67775 R3 3.73911 -0.00240 0.00210 -0.02549 -0.02339 3.71572 R4 2.65028 -0.00005 -0.00004 0.00033 0.00029 2.65057 R5 2.88429 -0.00051 0.00006 -0.00093 -0.00087 2.88342 R6 2.05649 0.00014 -0.00001 0.00022 0.00021 2.05669 R7 2.63145 -0.00026 -0.00004 0.00035 0.00031 2.63175 R8 2.05793 -0.00001 0.00000 -0.00002 -0.00002 2.05791 R9 2.63288 -0.00011 -0.00004 0.00042 0.00038 2.63326 R10 2.05713 0.00002 -0.00001 0.00007 0.00007 2.05720 R11 2.64651 0.00058 -0.00006 0.00103 0.00097 2.64748 R12 2.88179 0.00035 -0.00014 0.00179 0.00165 2.88345 R13 2.07135 0.00025 -0.00016 0.00196 0.00180 2.07315 R14 2.91133 0.00010 -0.00001 0.00015 0.00014 2.91147 R15 2.91100 -0.00017 0.00001 -0.00018 -0.00018 2.91082 R16 2.07058 -0.00026 -0.00005 0.00044 0.00039 2.07098 R17 2.07697 0.00004 0.00000 0.00007 0.00006 2.07704 R18 2.07576 0.00001 -0.00001 0.00013 0.00012 2.07588 R19 2.07407 0.00008 0.00000 0.00009 0.00009 2.07416 R20 2.07618 -0.00001 0.00000 -0.00001 -0.00001 2.07617 R21 2.07519 0.00006 -0.00001 0.00016 0.00015 2.07534 R22 2.06994 -0.00008 -0.00006 0.00059 0.00053 2.07046 R23 2.91444 -0.00022 0.00003 -0.00046 -0.00043 2.91401 R24 2.91262 -0.00035 0.00003 -0.00065 -0.00062 2.91200 R25 2.07175 -0.00023 -0.00002 -0.00012 -0.00014 2.07161 R26 2.07604 0.00001 -0.00001 0.00011 0.00010 2.07614 R27 2.07463 0.00021 -0.00002 0.00039 0.00036 2.07499 R28 2.07358 0.00030 -0.00005 0.00077 0.00072 2.07429 R29 2.07613 -0.00008 0.00001 -0.00017 -0.00016 2.07597 R30 2.07761 0.00004 -0.00001 0.00010 0.00010 2.07771 R31 2.67733 0.00304 0.00053 -0.00383 -0.00329 2.67404 R32 2.68123 0.00140 0.00042 -0.00255 -0.00212 2.67911 R33 3.74312 0.00216 0.00145 -0.00955 -0.00809 3.73503 R34 2.64962 -0.00007 -0.00002 -0.00008 -0.00009 2.64953 R35 2.88628 -0.00132 -0.00001 -0.00125 -0.00126 2.88502 R36 2.05640 0.00024 -0.00002 0.00036 0.00035 2.05674 R37 2.63148 -0.00109 -0.00010 0.00009 -0.00001 2.63147 R38 2.05769 -0.00001 0.00000 -0.00002 -0.00002 2.05767 R39 2.63254 -0.00143 -0.00012 0.00035 0.00023 2.63276 R40 2.05633 0.00022 -0.00002 0.00037 0.00035 2.05668 R41 2.64899 -0.00027 -0.00007 0.00066 0.00059 2.64958 R42 2.88354 -0.00052 -0.00001 -0.00077 -0.00078 2.88276 R43 2.07033 -0.00046 -0.00007 0.00052 0.00045 2.07078 R44 2.91701 -0.00076 0.00002 -0.00092 -0.00090 2.91611 R45 2.91400 -0.00042 0.00010 -0.00142 -0.00133 2.91268 R46 2.07088 -0.00075 -0.00001 -0.00042 -0.00043 2.07045 R47 2.07552 0.00048 -0.00002 0.00066 0.00064 2.07616 R48 2.07493 -0.00029 -0.00004 0.00030 0.00025 2.07518 R49 2.07246 0.00009 -0.00010 0.00121 0.00111 2.07356 R50 2.07561 0.00008 -0.00004 0.00049 0.00045 2.07606 R51 2.07566 0.00012 0.00000 0.00012 0.00012 2.07578 R52 2.06782 -0.00037 -0.00016 0.00101 0.00085 2.06868 R53 2.91334 -0.00017 0.00003 -0.00048 -0.00045 2.91289 R54 2.91698 -0.00055 0.00003 -0.00086 -0.00083 2.91615 R55 2.06761 -0.00066 -0.00003 -0.00014 -0.00017 2.06744 R56 2.07656 0.00010 -0.00001 0.00013 0.00013 2.07669 R57 2.07557 -0.00012 0.00000 -0.00016 -0.00016 2.07541 R58 2.07085 0.00026 -0.00003 -0.00002 -0.00005 2.07081 R59 2.07596 -0.00001 -0.00001 0.00006 0.00006 2.07602 R60 2.07461 0.00019 -0.00001 0.00031 0.00030 2.07491 R61 2.68820 -0.00109 0.00017 -0.00260 -0.00243 2.68578 R62 2.67794 0.00419 0.00016 0.00126 0.00142 2.67935 R63 3.76959 0.00487 0.00016 0.00671 0.00687 3.77646 R64 2.64777 -0.00020 -0.00005 0.00032 0.00028 2.64805 R65 2.88537 -0.00017 -0.00014 0.00137 0.00122 2.88659 R66 2.05555 0.00001 0.00000 0.00002 0.00002 2.05557 R67 2.63445 -0.00137 -0.00004 -0.00048 -0.00052 2.63393 R68 2.05818 -0.00002 0.00000 -0.00005 -0.00005 2.05813 R69 2.63029 -0.00083 -0.00001 -0.00042 -0.00042 2.62986 R70 2.05774 0.00006 0.00000 0.00003 0.00003 2.05777 R71 2.65077 0.00074 -0.00003 0.00074 0.00071 2.65148 R72 2.88210 -0.00051 -0.00008 0.00067 0.00059 2.88269 R73 2.06299 -0.00222 -0.00015 -0.00005 -0.00020 2.06279 R74 2.91138 -0.00005 0.00001 -0.00018 -0.00017 2.91121 R75 2.91470 0.00002 -0.00002 0.00018 0.00017 2.91487 R76 2.06993 -0.00057 0.00002 -0.00086 -0.00083 2.06909 R77 2.07677 -0.00001 0.00000 -0.00005 -0.00005 2.07672 R78 2.07616 -0.00024 0.00000 -0.00018 -0.00018 2.07598 R79 2.07482 0.00021 -0.00003 0.00047 0.00044 2.07526 R80 2.07673 -0.00003 0.00000 -0.00001 -0.00001 2.07672 R81 2.07460 0.00013 -0.00001 0.00029 0.00027 2.07487 R82 2.07656 -0.00005 -0.00001 0.00009 0.00008 2.07664 R83 2.07649 -0.00005 0.00000 -0.00006 -0.00006 2.07643 R84 2.07719 0.00011 -0.00004 0.00049 0.00046 2.07764 R85 2.91529 -0.00007 0.00000 0.00001 0.00001 2.91529 R86 2.07284 0.00026 -0.00011 0.00158 0.00147 2.07431 R87 2.90770 -0.00003 -0.00001 0.00011 0.00010 2.90780 R88 2.07429 -0.00004 0.00001 -0.00007 -0.00006 2.07423 R89 2.07584 -0.00001 0.00001 -0.00010 -0.00009 2.07575 R90 2.07579 -0.00002 -0.00001 0.00006 0.00006 2.07584 R91 2.65116 0.00010 -0.00002 0.00020 0.00019 2.65135 R92 2.87529 -0.00010 0.00006 -0.00158 -0.00153 2.87376 R93 2.67859 0.00250 0.00022 -0.00069 -0.00047 2.67812 R94 2.05627 0.00016 -0.00002 0.00031 0.00029 2.05656 R95 2.62974 -0.00041 -0.00003 -0.00005 -0.00008 2.62966 R96 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R97 2.63087 -0.00076 -0.00002 -0.00035 -0.00038 2.63049 R98 2.05709 0.00004 -0.00001 0.00013 0.00012 2.05721 R99 2.64809 0.00027 -0.00007 0.00090 0.00082 2.64891 R100 2.89040 -0.00021 -0.00005 0.00036 0.00032 2.89071 R101 2.68958 -0.00152 0.00025 -0.00322 -0.00297 2.68661 R102 2.06952 0.00021 -0.00008 0.00094 0.00086 2.07038 R103 2.91179 -0.00004 0.00000 -0.00005 -0.00005 2.91173 R104 2.91316 -0.00015 0.00002 -0.00032 -0.00030 2.91285 R105 2.07010 0.00010 -0.00001 0.00007 0.00006 2.07015 R106 2.07714 0.00002 0.00000 0.00000 0.00000 2.07714 R107 2.07642 0.00000 -0.00001 0.00008 0.00007 2.07649 R108 2.07434 0.00000 -0.00001 0.00006 0.00005 2.07439 R109 2.07641 -0.00002 -0.00001 0.00008 0.00008 2.07648 R110 2.07527 0.00003 0.00000 0.00002 0.00002 2.07529 R111 2.07796 -0.00089 0.00016 -0.00253 -0.00238 2.07558 R112 2.90923 -0.00036 0.00000 -0.00033 -0.00033 2.90890 R113 2.90568 0.00031 -0.00002 -0.00077 -0.00079 2.90489 R114 2.07269 -0.00039 -0.00003 0.00014 0.00011 2.07280 R115 2.07559 0.00007 -0.00003 0.00031 0.00028 2.07587 R116 2.07460 0.00005 0.00001 -0.00001 0.00000 2.07460 R117 2.07234 0.00026 -0.00001 0.00007 0.00006 2.07240 R118 2.07632 -0.00003 0.00000 -0.00006 -0.00006 2.07626 R119 2.07410 -0.00006 -0.00005 0.00009 0.00004 2.07415 R120 4.74467 0.00427 -0.00149 0.02564 0.02414 4.76881 R121 3.77444 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0.00265 0.00232 -3.13993 D248 0.00651 -0.00021 -0.00017 0.00071 0.00054 0.00705 D249 0.00107 0.00018 -0.00007 0.00151 0.00144 0.00251 D250 -3.13336 0.00002 0.00009 -0.00042 -0.00033 -3.13369 D251 3.12009 0.00049 -0.00046 0.00612 0.00566 3.12576 D252 -0.03427 -0.00005 -0.00029 0.00191 0.00161 -0.03266 D253 -0.01440 0.00033 -0.00030 0.00420 0.00390 -0.01050 D254 3.11442 -0.00021 -0.00013 -0.00001 -0.00015 3.11427 D255 -3.02222 -0.00046 0.00030 -0.00446 -0.00417 -3.02639 D256 1.20252 -0.00013 0.00016 -0.00276 -0.00260 1.19992 D257 -0.98077 -0.00030 0.00019 -0.00280 -0.00261 -0.98338 D258 0.13280 0.00009 0.00012 -0.00002 0.00009 0.13290 D259 -1.92564 0.00042 -0.00002 0.00168 0.00166 -1.92398 D260 2.17425 0.00025 0.00001 0.00164 0.00165 2.17591 D261 0.03287 0.00037 0.00070 -0.00393 -0.00323 0.02964 D262 -3.13456 -0.00043 0.00073 -0.00990 -0.00916 3.13946 D263 -3.12240 -0.00020 0.00088 -0.00844 -0.00757 -3.12997 D264 -0.00665 -0.00100 0.00092 -0.01442 -0.01349 -0.02014 D265 1.01989 -0.00006 0.00000 0.00008 0.00008 1.01997 D266 -1.08429 -0.00003 -0.00002 0.00043 0.00041 -1.08388 D267 3.11411 -0.00007 0.00000 0.00011 0.00011 3.11422 D268 -1.04791 0.00007 -0.00002 0.00015 0.00013 -1.04778 D269 3.13109 0.00010 -0.00004 0.00050 0.00046 3.13155 D270 1.04631 0.00006 -0.00002 0.00018 0.00016 1.04647 D271 -3.07433 0.00000 -0.00002 -0.00007 -0.00009 -3.07441 D272 1.10468 0.00003 -0.00004 0.00028 0.00024 1.10492 D273 -0.98011 -0.00001 -0.00001 -0.00004 -0.00006 -0.98016 D274 -0.97557 -0.00016 0.00002 -0.00064 -0.00063 -0.97620 D275 -3.06941 -0.00021 0.00005 -0.00116 -0.00111 -3.07052 D276 1.12861 -0.00020 0.00005 -0.00104 -0.00099 1.12761 D277 1.08641 0.00012 -0.00010 0.00134 0.00124 1.08764 D278 -1.00743 0.00008 -0.00006 0.00082 0.00075 -1.00668 D279 -3.09260 0.00008 -0.00007 0.00094 0.00087 -3.09173 D280 3.12427 0.00012 0.00000 0.00026 0.00026 3.12453 D281 1.03043 0.00007 0.00003 -0.00026 -0.00022 1.03021 D282 -1.05473 0.00008 0.00003 -0.00014 -0.00011 -1.05484 D283 -0.90790 -0.00014 -0.00023 0.00141 0.00118 -0.90672 D284 -3.00055 -0.00018 -0.00021 0.00116 0.00095 -2.99960 D285 1.20218 -0.00018 -0.00021 0.00113 0.00092 1.20310 D286 1.14889 0.00008 0.00019 -0.00212 -0.00193 1.14696 D287 -0.94376 0.00003 0.00020 -0.00237 -0.00217 -0.94592 D288 -3.02422 0.00003 0.00021 -0.00240 -0.00219 -3.02641 D289 -3.11706 0.00001 0.00011 -0.00116 -0.00105 -3.11811 D290 1.07348 -0.00003 0.00012 -0.00141 -0.00129 1.07219 D291 -1.00698 -0.00003 0.00013 -0.00145 -0.00132 -1.00830 D292 1.03599 -0.00003 0.00027 -0.00183 -0.00156 1.03444 D293 -1.05890 -0.00008 0.00030 -0.00243 -0.00213 -1.06104 D294 3.13290 -0.00012 0.00035 -0.00292 -0.00257 3.13033 D295 -0.99970 0.00011 0.00000 0.00076 0.00076 -0.99894 D296 -3.09459 0.00006 0.00002 0.00016 0.00018 -3.09441 D297 1.09721 0.00002 0.00008 -0.00033 -0.00025 1.09695 D298 -3.00975 0.00007 0.00008 -0.00044 -0.00036 -3.01010 D299 1.17855 0.00001 0.00010 -0.00104 -0.00093 1.17761 D300 -0.91284 -0.00003 0.00016 -0.00153 -0.00137 -0.91421 D301 -3.12965 0.00232 -0.00014 0.02799 0.02779 -3.10186 D302 -0.12553 0.00175 -0.00300 0.04542 0.04248 -0.08306 D303 -2.00531 -0.00449 -0.00266 -0.03231 -0.03497 -2.04028 D304 1.16379 -0.00353 -0.00268 -0.02591 -0.02860 1.13519 D305 -0.26247 -0.00484 -0.00017 -0.05238 -0.05254 -0.31501 D306 2.90663 -0.00388 -0.00019 -0.04598 -0.04618 2.86046 D307 -2.77253 -0.00008 -0.00636 0.01583 0.00947 -2.76306 D308 1.70184 -0.00410 -0.00922 0.03690 0.02768 1.72952 Item Value Threshold Converged? Maximum Force 0.011740 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.560847 0.001800 NO RMS Displacement 0.113388 0.001200 NO Predicted change in Energy=-2.563106D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 00:37:33 2017, MaxMem= 2147483648 cpu: 90.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.19D-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 6 0 -3.613191 -0.343041 -1.101375 2 6 0 -3.949577 -1.704744 -1.298321 3 6 0 -5.202715 -2.006483 -1.851444 4 1 0 -5.467850 -3.048544 -2.019761 5 6 0 -6.116757 -1.005265 -2.170197 6 1 0 -7.090377 -1.265047 -2.583106 7 6 0 -5.780066 0.329538 -1.954166 8 1 0 -6.494030 1.114386 -2.197818 9 6 0 -4.528832 0.685860 -1.434352 10 6 0 -4.226876 2.166667 -1.223961 11 1 0 -3.162976 2.259759 -0.972961 12 6 0 -5.031743 2.732843 -0.038491 13 1 0 -4.800284 2.190317 0.885154 14 1 0 -6.110451 2.650565 -0.232621 15 1 0 -4.788615 3.793363 0.112850 16 6 0 -4.451689 2.996712 -2.501903 17 1 0 -3.868803 2.592657 -3.339580 18 1 0 -4.142877 4.036822 -2.329103 19 1 0 -5.510645 3.005333 -2.792807 20 6 0 -3.028973 -2.867735 -0.940362 21 1 0 -2.184923 -2.464673 -0.369788 22 6 0 -3.717249 -3.919071 -0.046600 23 1 0 -4.138363 -3.457790 0.854313 24 1 0 -2.986062 -4.679392 0.260491 25 1 0 -4.528554 -4.431749 -0.580111 26 6 0 -2.455843 -3.526759 -2.209921 27 1 0 -1.918939 -2.792387 -2.824177 28 1 0 -3.263500 -3.958175 -2.816876 29 1 0 -1.757839 -4.332413 -1.940556 30 6 0 -2.336842 1.092296 1.370358 31 6 0 -1.856669 2.405503 1.587742 32 6 0 -2.353612 3.123367 2.684794 33 1 0 -2.001346 4.140205 2.847655 34 6 0 -3.281784 2.563851 3.559169 35 1 0 -3.663511 3.143369 4.398268 36 6 0 -3.706813 1.252046 3.360363 37 1 0 -4.414861 0.801642 4.053406 38 6 0 -3.241722 0.489064 2.279891 39 6 0 -0.831164 3.092800 0.689554 40 1 0 -0.498376 2.378897 -0.072284 41 6 0 0.415288 3.518107 1.493759 42 1 0 0.888884 2.651647 1.968496 43 1 0 0.149822 4.246897 2.271858 44 1 0 1.149581 3.985107 0.823957 45 6 0 -1.443586 4.303650 -0.041514 46 1 0 -2.312748 4.007819 -0.642407 47 1 0 -0.696897 4.757138 -0.707643 48 1 0 -1.768379 5.067424 0.678043 49 6 0 -3.744185 -0.945879 2.155027 50 1 0 -3.181473 -1.436313 1.354284 51 6 0 -5.241447 -0.985748 1.790818 52 1 0 -5.438370 -0.464419 0.849345 53 1 0 -5.832415 -0.510684 2.586262 54 1 0 -5.581136 -2.025122 1.688433 55 6 0 -3.488625 -1.755569 3.443606 56 1 0 -2.440323 -1.687519 3.755476 57 1 0 -3.734785 -2.812261 3.271289 58 1 0 -4.118692 -1.395014 4.267382 59 6 0 3.357694 0.436134 -1.168138 60 6 0 3.828360 1.714160 -1.574438 61 6 0 4.918956 1.789808 -2.451067 62 1 0 5.284402 2.764520 -2.766680 63 6 0 5.554247 0.638985 -2.914457 64 1 0 6.413859 0.717395 -3.578608 65 6 0 5.076801 -0.610238 -2.529474 66 1 0 5.559982 -1.511617 -2.903381 67 6 0 3.970972 -0.737333 -1.675260 68 6 0 3.488267 -2.150595 -1.364293 69 1 0 2.574443 -2.079213 -0.771515 70 6 0 4.521141 -2.927285 -0.525722 71 1 0 4.720294 -2.414577 0.421014 72 1 0 5.465678 -3.026280 -1.078668 73 1 0 4.148277 -3.935796 -0.300512 74 6 0 3.128212 -2.923239 -2.649842 75 1 0 2.382328 -2.374760 -3.240456 76 1 0 2.713185 -3.907324 -2.390950 77 1 0 4.012349 -3.083981 -3.280726 78 6 0 2.045956 3.402134 -2.121741 79 1 0 1.297098 2.602893 -2.211324 80 1 0 2.474476 3.580634 -3.117669 81 1 0 1.534555 4.317960 -1.792341 82 6 0 3.152589 3.007221 -1.122064 83 1 0 2.656298 2.802298 -0.164675 84 6 0 4.122852 4.177627 -0.884429 85 1 0 4.941183 3.881934 -0.215321 86 1 0 3.582133 5.016585 -0.425802 87 1 0 4.561691 4.543305 -1.822713 88 6 0 2.076701 -2.135302 1.830660 89 6 0 2.699385 -2.901277 2.827679 90 1 0 2.277298 -3.868844 3.092301 91 6 0 3.850530 -2.456958 3.471006 92 1 0 4.330117 -3.075112 4.228381 93 6 0 4.380475 -1.214121 3.136096 94 1 0 5.281640 -0.859719 3.633501 95 6 0 3.775227 -0.397101 2.171193 96 6 0 4.428828 0.958158 1.895405 97 1 0 3.782029 1.522408 1.214520 98 6 0 5.792865 0.787498 1.199406 99 1 0 5.683324 0.243387 0.254939 100 1 0 6.488030 0.233778 1.846187 101 1 0 6.234216 1.770530 0.984258 102 6 0 4.556749 1.804735 3.177164 103 1 0 3.578899 1.936680 3.658196 104 1 0 4.961917 2.795888 2.930430 105 1 0 5.234398 1.334675 3.902333 106 6 0 0.828490 -2.714031 1.182850 107 1 0 0.653842 -2.152440 0.255226 108 6 0 0.966386 -4.189455 0.766156 109 1 0 1.863679 -4.340672 0.153673 110 1 0 0.086584 -4.489349 0.180729 111 1 0 1.028768 -4.853881 1.637867 112 6 0 -0.407761 -2.494882 2.069777 113 1 0 -0.576751 -1.427007 2.253521 114 1 0 -0.271219 -2.995927 3.038012 115 1 0 -1.305954 -2.904953 1.590406 116 33 0 -1.884656 0.180109 -0.323738 117 33 0 1.852885 0.397422 0.146291 118 6 0 2.617478 -0.869208 1.494477 119 50 0 0.120103 -0.640169 -1.618486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0731874 0.0392992 0.0370050 Leave Link 202 at Thu Oct 12 00:37:34 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9473.3979756410 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= -0.3409811638 Hartrees. Nuclear repulsion after empirical dispersion term = 9473.0569944772 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 00:37:34 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132742 LenP2D= 276639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.88D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8462665951 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1477 1477 1477 1477 1479 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 00:43:16 2017, MaxMem= 2147483648 cpu: 2658.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 00:43:16 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010308 -0.000909 -0.003361 Ang= -1.25 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.77784705346 Leave Link 401 at Thu Oct 12 00:43:43 2017, MaxMem= 2147483648 cpu: 210.3 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.61856561543 DIIS: error= 2.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.61856561543 IErMin= 1 ErrMin= 2.34D-03 ErrMax= 2.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 GapD= 0.437 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=7.57D-03 OVMax= 2.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.39D-04 CP: 9.99D-01 E= -6346.64418477856 Delta-E= -0.025619163129 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64418477856 IErMin= 2 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.223D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.222D-01 0.978D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=1.98D-02 DE=-2.56D-02 OVMax= 6.09D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.90D-05 CP: 1.00D+00 8.94D-01 E= -6346.63985228910 Delta-E= 0.004332489456 Rises=F Damp=F DIIS: error= 8.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64418477856 IErMin= 2 ErrMin= 2.35D-04 ErrMax= 8.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-03 BMatP= 3.29D-04 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 Coeff-Com: 0.441D-03 0.772D+00 0.228D+00 Coeff-En: 0.000D+00 0.849D+00 0.151D+00 Coeff: 0.113D-03 0.829D+00 0.171D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=1.13D-02 DE= 4.33D-03 OVMax= 3.56D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 9.40D-01 4.96D-01 E= -6346.64437130213 Delta-E= -0.004519013033 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64437130213 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.160D-02 0.501D+00 0.525D-01 0.448D+00 Coeff-En: 0.000D+00 0.407D+00 0.000D+00 0.593D+00 Coeff: -0.159D-02 0.501D+00 0.524D-01 0.448D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.60D-03 DE=-4.52D-03 OVMax= 9.18D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.16D-06 CP: 1.00D+00 9.65D-01 3.06D-01 6.95D-01 E= -6346.64462537793 Delta-E= -0.000254075798 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64462537793 IErMin= 5 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 2.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.258D+00 0.710D-02 0.321D+00 0.415D+00 Coeff: -0.103D-02 0.258D+00 0.710D-02 0.321D+00 0.415D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=3.87D-04 DE=-2.54D-04 OVMax= 1.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64651215923 Delta-E= -0.001886781298 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64651215923 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=3.87D-04 DE=-1.89D-03 OVMax= 1.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -6346.64650805141 Delta-E= 0.000004107818 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64651215923 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D+00 0.454D+00 Coeff: 0.546D+00 0.454D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=6.12D-04 DE= 4.11D-06 OVMax= 2.47D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 9.82D-01 E= -6346.64650939282 Delta-E= -0.000001341410 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64651215923 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-01 0.471D+00 0.487D+00 Coeff: 0.417D-01 0.471D+00 0.487D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=6.04D-04 DE=-1.34D-06 OVMax= 1.81D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.01D+00 4.57D-01 E= -6346.64652132252 Delta-E= -0.000011929702 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64652132252 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.342D+00 0.390D+00 0.271D+00 Coeff: -0.366D-02 0.342D+00 0.390D+00 0.271D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.60D-04 DE=-1.19D-05 OVMax= 1.18D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 1.00D+00 1.01D+00 5.34D-01 4.76D-01 E= -6346.64652381791 Delta-E= -0.000002495382 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64652381791 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.211D+00 0.248D+00 0.219D+00 0.330D+00 Coeff: -0.706D-02 0.211D+00 0.248D+00 0.219D+00 0.330D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.14D-04 DE=-2.50D-06 OVMax= 2.93D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.01D+00 5.34D-01 4.70D-01 5.09D-01 E= -6346.64652404517 Delta-E= -0.000000227259 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64652404517 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.110D+00 0.131D+00 0.125D+00 0.235D+00 0.403D+00 Coeff: -0.467D-02 0.110D+00 0.131D+00 0.125D+00 0.235D+00 0.403D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.70D-05 DE=-2.27D-07 OVMax= 4.14D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.83D-08 CP: 1.00D+00 1.01D+00 5.34D-01 4.60D-01 5.08D-01 CP: 7.39D-01 E= -6346.64652405745 Delta-E= -0.000000012285 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64652405745 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.420D-01 0.510D-01 0.516D-01 0.116D+00 0.305D+00 Coeff-Com: 0.437D+00 Coeff: -0.203D-02 0.420D-01 0.510D-01 0.516D-01 0.116D+00 0.305D+00 Coeff: 0.437D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=4.34D-06 DE=-1.23D-08 OVMax= 1.67D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.01D+00 5.34D-01 4.55D-01 4.94D-01 CP: 7.29D-01 7.49D-01 E= -6346.64652406046 Delta-E= -0.000000003007 Rises=F Damp=F DIIS: error= 4.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64652406046 IErMin= 8 ErrMin= 4.70D-07 ErrMax= 4.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-03 0.124D-01 0.153D-01 0.166D-01 0.456D-01 0.148D+00 Coeff-Com: 0.314D+00 0.449D+00 Coeff: -0.703D-03 0.124D-01 0.153D-01 0.166D-01 0.456D-01 0.148D+00 Coeff: 0.314D+00 0.449D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.76D-06 DE=-3.01D-09 OVMax= 5.22D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.01D+00 5.33D-01 4.55D-01 4.97D-01 CP: 7.24D-01 7.96D-01 7.59D-01 E= -6346.64652406071 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64652406071 IErMin= 9 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.311D-02 0.385D-02 0.461D-02 0.154D-01 0.576D-01 Coeff-Com: 0.144D+00 0.268D+00 0.504D+00 Coeff: -0.220D-03 0.311D-02 0.385D-02 0.461D-02 0.154D-01 0.576D-01 Coeff: 0.144D+00 0.268D+00 0.504D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=9.15D-07 DE=-2.53D-10 OVMax= 2.35D-06 SCF Done: E(RB97D) = -6346.64652406 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0026 KE= 6.330032968103D+03 PE=-3.398799746464D+04 EE= 1.183826097800D+04 Leave Link 502 at Thu Oct 12 00:52:26 2017, MaxMem= 2147483648 cpu: 3757.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132742 LenP2D= 276639. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 00:52:34 2017, MaxMem= 2147483648 cpu: 50.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 00:52:34 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 00:54:22 2017, MaxMem= 2147483648 cpu: 753.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.08177439D-01-1.66577159D-01 1.53213178D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225104 0.001517946 0.002006019 2 6 -0.000242171 -0.000424162 -0.000232888 3 6 -0.000158519 -0.000324122 0.000221733 4 1 -0.000085988 -0.000127864 0.000090206 5 6 0.000197030 -0.000071726 0.000111593 6 1 0.000017359 0.000008037 -0.000053401 7 6 -0.000146221 0.000276252 -0.000139669 8 1 -0.000046065 -0.000102904 -0.000075091 9 6 -0.000323902 0.000232511 -0.000254549 10 6 -0.000835671 -0.000501700 -0.000318131 11 1 -0.001670120 -0.001741379 -0.000689168 12 6 -0.000052877 -0.000153485 0.000231298 13 1 -0.000367690 0.000506003 -0.000644887 14 1 0.000012604 0.000018423 -0.000153271 15 1 0.000084115 -0.000129658 -0.000044043 16 6 -0.000132432 -0.000179456 0.000231758 17 1 0.000076323 0.000015884 -0.000031331 18 1 0.000008513 0.000000785 0.000039037 19 1 0.000021004 0.000016494 0.000046520 20 6 -0.000430908 -0.000462038 -0.000249781 21 1 -0.000348595 -0.000104028 -0.000277349 22 6 0.000225219 0.000112424 -0.000090523 23 1 0.000263781 -0.000294684 -0.000221112 24 1 -0.000027183 0.000006805 -0.000089543 25 1 -0.000160663 -0.000035003 0.000018988 26 6 0.000067063 0.000137488 0.000525660 27 1 0.000029237 0.000100589 -0.000029803 28 1 0.000076929 0.000044974 -0.000170647 29 1 -0.000012050 -0.000041871 -0.000008258 30 6 -0.000918342 -0.000241447 0.000030457 31 6 0.000957267 0.000079856 -0.000205894 32 6 0.000441022 0.000229545 0.000026412 33 1 -0.000008224 0.000065583 0.000017710 34 6 0.000089712 -0.000411103 -0.000398044 35 1 -0.000002673 -0.000048612 0.000019477 36 6 -0.000041168 0.000282538 0.000141568 37 1 0.000027742 -0.000050607 0.000125559 38 6 0.000588190 -0.000715602 -0.000306595 39 6 0.000938755 0.001061784 0.001386416 40 1 0.000021695 0.000441620 0.000703379 41 6 -0.000711987 0.001027055 0.000116583 42 1 -0.000033829 -0.000008959 0.000026548 43 1 0.000022744 0.000287913 -0.000157861 44 1 -0.000533297 -0.000065602 0.000331598 45 6 -0.000398673 0.000300590 -0.000441724 46 1 0.001685694 0.002061059 0.000832675 47 1 -0.000191168 -0.000052355 -0.000010463 48 1 -0.000062640 -0.000126557 0.000194421 49 6 -0.000183550 0.000036187 0.000101199 50 1 -0.000297163 0.000401540 -0.000212583 51 6 -0.000062529 0.000352987 0.000193142 52 1 -0.000011019 0.000030971 0.000044093 53 1 0.000002815 0.000038311 -0.000026536 54 1 -0.000143603 0.000253787 0.000050636 55 6 0.000097509 -0.000019358 -0.000185286 56 1 -0.000161697 -0.000103800 -0.000151733 57 1 -0.000000841 0.000056007 0.000074209 58 1 -0.000003523 0.000215062 0.000046077 59 6 0.000583515 -0.000352131 -0.001893486 60 6 0.000410956 -0.000494245 0.000039753 61 6 0.000276367 0.000160868 0.000200453 62 1 0.000142558 -0.000076148 -0.000141827 63 6 -0.000045079 -0.000021427 0.000074809 64 1 -0.000058738 0.000011907 -0.000062251 65 6 0.000212086 0.000030087 -0.000191992 66 1 0.000132052 -0.000040781 0.000009453 67 6 -0.001200059 0.000707939 -0.000145327 68 6 0.000431547 -0.000278811 0.000072715 69 1 0.000952359 -0.000325551 0.000539603 70 6 -0.000024679 -0.000088444 -0.000028910 71 1 -0.000152739 0.000311196 0.000267227 72 1 -0.000024328 0.000024694 0.000018377 73 1 -0.000009372 -0.000008316 -0.000020709 74 6 0.000080687 -0.000092757 0.000175591 75 1 -0.000005607 -0.000084698 -0.000235657 76 1 -0.000104440 -0.000009933 -0.000021724 77 1 -0.000080905 0.000208584 0.000162459 78 6 -0.000354320 -0.000287378 0.000281786 79 1 0.000182718 0.000097683 -0.000063689 80 1 -0.000001719 0.000089908 0.000067211 81 1 0.000080277 -0.000186170 0.000049590 82 6 0.000605103 -0.000331268 0.000228508 83 1 0.000776101 0.000259671 -0.000293349 84 6 -0.000102176 0.000097759 -0.000296882 85 1 -0.000077656 -0.000049334 -0.000046585 86 1 -0.000083692 -0.000067093 -0.000014827 87 1 -0.000078920 0.000056618 0.000051223 88 6 -0.000341606 0.000379270 0.000155538 89 6 0.000245513 -0.000304132 -0.000126392 90 1 0.000014999 -0.000023430 0.000014362 91 6 0.000012068 0.000116507 -0.000158084 92 1 -0.000019963 0.000033383 0.000093794 93 6 0.000130584 -0.000136163 0.000348925 94 1 0.000004409 0.000041470 -0.000002945 95 6 -0.000282759 -0.000159586 -0.000931241 96 6 0.000027157 -0.000052528 0.000036069 97 1 0.000719791 -0.000131042 0.000721443 98 6 0.000102941 -0.000144847 0.000047958 99 1 0.000138836 0.000204952 0.000274284 100 1 -0.000002688 0.000002006 0.000062967 101 1 -0.000068935 -0.000053978 -0.000032065 102 6 -0.000008671 0.000088749 -0.000201071 103 1 -0.000052522 -0.000012099 0.000023732 104 1 -0.000004175 -0.000033401 0.000022254 105 1 -0.000009682 -0.000027568 0.000025354 106 6 -0.000117290 -0.000573323 0.000562050 107 1 0.000135838 -0.000166346 -0.000205915 108 6 -0.000173349 0.000127135 0.000122607 109 1 -0.000046186 0.000007583 0.000033351 110 1 -0.000018238 -0.000008584 0.000049312 111 1 0.000055021 -0.000013508 0.000022372 112 6 0.000189905 0.000037266 -0.000280732 113 1 -0.000011614 0.000065045 -0.000216917 114 1 -0.000023110 0.000013455 -0.000062568 115 1 0.000118862 0.000212703 0.000329301 116 33 0.001775373 -0.001759367 -0.000567583 117 33 -0.004721511 0.004654091 0.003785400 118 6 0.001901663 -0.002021333 -0.000558137 119 50 0.000947207 -0.003303739 -0.004283778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721511 RMS 0.000656790 Leave Link 716 at Thu Oct 12 00:54:22 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 0.011928421 RMS 0.001197469 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 = .11975D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 6 DE= -1.01D-03 DEPred=-2.56D-03 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.84D-01 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 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 --- 0.00230 0.00238 0.00245 0.00247 0.00256 Eigenvalues --- 0.00289 0.00336 0.00382 0.00409 0.00427 Eigenvalues --- 0.00430 0.00441 0.00455 0.00483 0.00768 Eigenvalues --- 0.01242 0.01257 0.01268 0.01270 0.01280 Eigenvalues --- 0.01293 0.01340 0.01347 0.01352 0.01360 Eigenvalues --- 0.01389 0.01503 0.01753 0.01824 0.01846 Eigenvalues --- 0.01966 0.02000 0.02011 0.02022 0.02105 Eigenvalues --- 0.02119 0.02122 0.02123 0.02130 0.02136 Eigenvalues --- 0.02139 0.02141 0.02151 0.02160 0.02163 Eigenvalues --- 0.02169 0.02172 0.02189 0.02189 0.02204 Eigenvalues --- 0.02207 0.03148 0.03468 0.03549 0.03601 Eigenvalues --- 0.03630 0.03659 0.03695 0.03775 0.03877 Eigenvalues --- 0.04824 0.04827 0.04835 0.04840 0.04845 Eigenvalues --- 0.04850 0.04859 0.04942 0.05358 0.05375 Eigenvalues --- 0.05386 0.05393 0.05406 0.05409 0.05416 Eigenvalues --- 0.05423 0.05434 0.05436 0.05477 0.05480 Eigenvalues --- 0.05481 0.05482 0.05484 0.05492 0.05502 Eigenvalues --- 0.05516 0.05540 0.05552 0.05557 0.05560 Eigenvalues --- 0.05563 0.05564 0.05565 0.05566 0.05568 Eigenvalues --- 0.05568 0.05577 0.05585 0.05586 0.05589 Eigenvalues --- 0.05592 0.05595 0.05600 0.05605 0.05624 Eigenvalues --- 0.05666 0.05678 0.05692 0.07799 0.09171 Eigenvalues --- 0.10461 0.13238 0.14096 0.14130 0.14310 Eigenvalues --- 0.15335 0.15927 0.15994 0.15997 0.15998 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16024 Eigenvalues --- 0.16159 0.16700 0.16786 0.16869 0.16916 Eigenvalues --- 0.16957 0.16960 0.17028 0.17255 0.17389 Eigenvalues --- 0.18269 0.18307 0.18312 0.18350 0.18404 Eigenvalues --- 0.18594 0.18619 0.18857 0.20811 0.22082 Eigenvalues --- 0.22083 0.22089 0.22121 0.23430 0.23441 Eigenvalues --- 0.23446 0.23467 0.24377 0.24787 0.24866 Eigenvalues --- 0.24901 0.24907 0.24909 0.24932 0.24964 Eigenvalues --- 0.24983 0.24990 0.24992 0.24995 0.24996 Eigenvalues --- 0.24997 0.24999 0.27654 0.28194 0.28213 Eigenvalues --- 0.28270 0.28278 0.28303 0.28323 0.28346 Eigenvalues --- 0.28369 0.28392 0.28450 0.28462 0.28476 Eigenvalues --- 0.28478 0.28575 0.28646 0.29080 0.29515 Eigenvalues --- 0.29700 0.29727 0.29841 0.29893 0.29945 Eigenvalues --- 0.30018 0.30467 0.33550 0.33757 0.33774 Eigenvalues --- 0.33787 0.33794 0.33797 0.33805 0.33808 Eigenvalues --- 0.33812 0.33821 0.33823 0.33824 0.33826 Eigenvalues --- 0.33828 0.33831 0.33833 0.33842 0.33849 Eigenvalues --- 0.33850 0.33851 0.33862 0.33864 0.33868 Eigenvalues --- 0.33879 0.33881 0.33893 0.33896 0.33901 Eigenvalues --- 0.33913 0.33925 0.33929 0.33932 0.33934 Eigenvalues --- 0.33943 0.33945 0.33945 0.33956 0.34003 Eigenvalues --- 0.34037 0.34061 0.34076 0.34089 0.34129 Eigenvalues --- 0.34156 0.34187 0.34203 0.34209 0.34217 Eigenvalues --- 0.34232 0.34256 0.34271 0.34286 0.34311 Eigenvalues --- 0.34399 0.34562 0.34834 0.34909 0.34926 Eigenvalues --- 0.34939 0.34942 0.34944 0.34982 0.34993 Eigenvalues --- 0.35024 0.35036 0.35038 0.35044 0.35077 Eigenvalues --- 0.38446 0.39571 0.39602 0.39794 0.40036 Eigenvalues --- 0.40484 0.40607 0.40621 0.43094 0.43260 Eigenvalues --- 0.43320 0.43344 0.45333 0.45358 0.45382 Eigenvalues --- 0.45442 0.45446 0.45510 0.45640 0.45677 Eigenvalues --- 0.46680 0.46685 0.46841 0.46874 0.57231 Eigenvalues --- 0.68858 RFO step: Lambda=-6.49432739D-03 EMin= 1.91785097D-03 Quartic linear search produced a step of -0.21307. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.09364797 RMS(Int)= 0.00075231 Iteration 2 RMS(Cart)= 0.00295215 RMS(Int)= 0.00004578 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00004578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004578 ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67660 0.00219 0.00105 -0.00391 -0.00287 2.67373 R2 2.67775 0.00208 0.00071 -0.00235 -0.00163 2.67612 R3 3.71572 0.00420 0.00498 -0.01790 -0.01292 3.70281 R4 2.65057 -0.00018 -0.00006 0.00021 0.00015 2.65072 R5 2.88342 0.00007 0.00018 -0.00086 -0.00067 2.88275 R6 2.05669 0.00013 -0.00004 0.00027 0.00023 2.05692 R7 2.63175 -0.00092 -0.00007 -0.00011 -0.00018 2.63158 R8 2.05791 0.00000 0.00000 -0.00002 -0.00002 2.05789 R9 2.63326 -0.00057 -0.00008 0.00011 0.00003 2.63329 R10 2.05720 -0.00003 -0.00001 0.00005 0.00004 2.05724 R11 2.64748 0.00035 -0.00021 0.00111 0.00090 2.64838 R12 2.88345 -0.00282 -0.00035 -0.00012 -0.00047 2.88298 R13 2.07315 -0.00194 -0.00038 0.00071 0.00033 2.07348 R14 2.91147 -0.00020 -0.00003 0.00002 -0.00001 2.91146 R15 2.91082 -0.00032 0.00004 -0.00040 -0.00036 2.91047 R16 2.07098 -0.00087 -0.00008 -0.00009 -0.00017 2.07081 R17 2.07704 0.00002 -0.00001 0.00007 0.00006 2.07710 R18 2.07588 -0.00012 -0.00003 0.00005 0.00003 2.07590 R19 2.07416 0.00006 -0.00002 0.00012 0.00010 2.07426 R20 2.07617 0.00001 0.00000 0.00000 0.00000 2.07617 R21 2.07534 -0.00003 -0.00003 0.00013 0.00010 2.07544 R22 2.07046 -0.00045 -0.00011 0.00030 0.00018 2.07065 R23 2.91401 -0.00020 0.00009 -0.00056 -0.00047 2.91354 R24 2.91200 -0.00029 0.00013 -0.00081 -0.00067 2.91133 R25 2.07161 -0.00041 0.00003 -0.00028 -0.00025 2.07136 R26 2.07614 -0.00005 -0.00002 0.00007 0.00005 2.07620 R27 2.07499 0.00012 -0.00008 0.00044 0.00036 2.07535 R28 2.07429 0.00010 -0.00015 0.00077 0.00061 2.07491 R29 2.07597 0.00002 0.00003 -0.00014 -0.00011 2.07586 R30 2.07771 0.00002 -0.00002 0.00011 0.00009 2.07780 R31 2.67404 0.00760 0.00070 -0.00008 0.00063 2.67466 R32 2.67911 0.00081 0.00045 -0.00237 -0.00192 2.67720 R33 3.73503 0.00416 0.00172 -0.00469 -0.00296 3.73207 R34 2.64953 0.00028 0.00002 0.00007 0.00009 2.64962 R35 2.88502 0.00109 0.00027 -0.00011 0.00016 2.88518 R36 2.05674 0.00006 -0.00007 0.00038 0.00031 2.05705 R37 2.63147 -0.00118 0.00000 -0.00026 -0.00026 2.63121 R38 2.05767 -0.00001 0.00000 -0.00002 -0.00002 2.05765 R39 2.63276 -0.00194 -0.00005 -0.00038 -0.00043 2.63234 R40 2.05668 0.00008 -0.00008 0.00039 0.00032 2.05700 R41 2.64958 -0.00056 -0.00013 0.00034 0.00021 2.64979 R42 2.88276 -0.00092 0.00017 -0.00122 -0.00105 2.88171 R43 2.07078 -0.00077 -0.00010 0.00001 -0.00009 2.07070 R44 2.91611 -0.00049 0.00019 -0.00115 -0.00096 2.91515 R45 2.91268 0.00104 0.00028 -0.00066 -0.00038 2.91230 R46 2.07045 0.00001 0.00009 -0.00040 -0.00031 2.07014 R47 2.07616 0.00007 -0.00014 0.00065 0.00052 2.07667 R48 2.07518 -0.00059 -0.00005 0.00007 0.00002 2.07520 R49 2.07356 -0.00234 -0.00024 -0.00020 -0.00044 2.07312 R50 2.07606 -0.00015 -0.00010 0.00047 0.00038 2.07643 R51 2.07578 0.00007 -0.00003 0.00014 0.00012 2.07590 R52 2.06868 -0.00017 -0.00018 0.00091 0.00073 2.06940 R53 2.91289 0.00012 0.00010 -0.00037 -0.00028 2.91262 R54 2.91615 -0.00026 0.00018 -0.00103 -0.00085 2.91530 R55 2.06744 -0.00002 0.00004 -0.00016 -0.00013 2.06732 R56 2.07669 -0.00001 -0.00003 0.00013 0.00010 2.07679 R57 2.07541 -0.00020 0.00003 -0.00025 -0.00021 2.07519 R58 2.07081 -0.00021 0.00001 0.00007 0.00008 2.07089 R59 2.07602 -0.00006 -0.00001 0.00003 0.00001 2.07603 R60 2.07491 0.00010 -0.00006 0.00034 0.00028 2.07519 R61 2.68578 0.00020 0.00052 -0.00246 -0.00194 2.68383 R62 2.67935 -0.00010 -0.00030 0.00108 0.00077 2.68013 R63 3.77646 0.00264 -0.00146 0.00879 0.00733 3.78379 R64 2.64805 0.00020 -0.00006 0.00036 0.00030 2.64835 R65 2.88659 -0.00068 -0.00026 0.00115 0.00089 2.88749 R66 2.05557 0.00002 0.00000 0.00003 0.00003 2.05560 R67 2.63393 -0.00038 0.00011 -0.00055 -0.00043 2.63349 R68 2.05813 -0.00001 0.00001 -0.00005 -0.00004 2.05809 R69 2.62986 -0.00032 0.00009 -0.00043 -0.00034 2.62952 R70 2.05777 0.00009 -0.00001 0.00009 0.00008 2.05785 R71 2.65148 0.00038 -0.00015 0.00087 0.00072 2.65220 R72 2.88269 0.00014 -0.00013 0.00070 0.00058 2.88327 R73 2.06279 -0.00053 0.00004 -0.00043 -0.00038 2.06241 R74 2.91121 -0.00014 0.00004 -0.00029 -0.00025 2.91096 R75 2.91487 -0.00005 -0.00004 0.00013 0.00010 2.91497 R76 2.06909 0.00035 0.00018 -0.00058 -0.00040 2.06869 R77 2.07672 -0.00003 0.00001 -0.00006 -0.00005 2.07667 R78 2.07598 0.00000 0.00004 -0.00013 -0.00010 2.07589 R79 2.07526 0.00009 -0.00009 0.00049 0.00039 2.07565 R80 2.07672 0.00004 0.00000 0.00001 0.00001 2.07673 R81 2.07487 -0.00018 -0.00006 0.00016 0.00010 2.07498 R82 2.07664 -0.00019 -0.00002 -0.00002 -0.00004 2.07659 R83 2.07643 -0.00005 0.00001 -0.00008 -0.00007 2.07636 R84 2.07764 -0.00017 -0.00010 0.00044 0.00034 2.07799 R85 2.91529 -0.00023 0.00000 -0.00007 -0.00007 2.91522 R86 2.07431 -0.00066 -0.00031 0.00119 0.00087 2.07518 R87 2.90780 -0.00023 -0.00002 -0.00005 -0.00007 2.90773 R88 2.07423 -0.00007 0.00001 -0.00011 -0.00009 2.07414 R89 2.07575 -0.00001 0.00002 -0.00010 -0.00008 2.07567 R90 2.07584 -0.00006 -0.00001 0.00003 0.00002 2.07586 R91 2.65135 0.00008 -0.00004 0.00022 0.00018 2.65153 R92 2.87376 -0.00013 0.00033 -0.00119 -0.00087 2.87289 R93 2.67812 0.00064 0.00010 -0.00024 -0.00014 2.67798 R94 2.05656 0.00002 -0.00006 0.00030 0.00023 2.05680 R95 2.62966 -0.00047 0.00002 -0.00024 -0.00022 2.62944 R96 2.05775 0.00004 0.00000 0.00002 0.00002 2.05777 R97 2.63049 -0.00049 0.00008 -0.00051 -0.00044 2.63005 R98 2.05721 0.00002 -0.00003 0.00013 0.00010 2.05731 R99 2.64891 0.00033 -0.00018 0.00097 0.00079 2.64971 R100 2.89071 0.00006 -0.00007 0.00034 0.00027 2.89098 R101 2.68661 0.00110 0.00063 -0.00255 -0.00191 2.68470 R102 2.07038 -0.00094 -0.00018 0.00035 0.00017 2.07054 R103 2.91173 0.00000 0.00001 -0.00004 -0.00003 2.91170 R104 2.91285 -0.00011 0.00006 -0.00037 -0.00031 2.91255 R105 2.07015 -0.00035 -0.00001 -0.00010 -0.00011 2.07004 R106 2.07714 0.00003 0.00000 0.00003 0.00003 2.07717 R107 2.07649 -0.00007 -0.00002 0.00003 0.00002 2.07651 R108 2.07439 0.00006 -0.00001 0.00008 0.00007 2.07447 R109 2.07648 -0.00004 -0.00002 0.00005 0.00003 2.07652 R110 2.07529 0.00002 0.00000 0.00003 0.00003 2.07532 R111 2.07558 0.00007 0.00051 -0.00224 -0.00173 2.07385 R112 2.90890 -0.00019 0.00007 -0.00045 -0.00038 2.90853 R113 2.90489 -0.00032 0.00017 -0.00028 -0.00011 2.90477 R114 2.07280 -0.00005 -0.00002 0.00012 0.00009 2.07289 R115 2.07587 -0.00001 -0.00006 0.00028 0.00022 2.07609 R116 2.07460 0.00003 0.00000 0.00001 0.00001 2.07461 R117 2.07240 0.00002 -0.00001 0.00020 0.00018 2.07258 R118 2.07626 -0.00006 0.00001 -0.00006 -0.00005 2.07622 R119 2.07415 -0.00033 -0.00001 0.00004 0.00003 2.07418 R120 4.76881 0.00245 -0.00514 0.02487 0.01973 4.78854 R121 3.78255 0.00272 -0.00173 0.01077 0.00904 3.79159 R122 5.06840 0.00257 -0.00451 0.02569 0.02119 5.08959 A1 2.10823 -0.00295 -0.00112 0.00322 0.00210 2.11033 A2 2.11713 -0.00509 0.00073 -0.00738 -0.00666 2.11047 A3 2.05759 0.00805 0.00038 0.00430 0.00467 2.06226 A4 2.06444 0.00165 0.00032 -0.00015 0.00016 2.06460 A5 2.16139 0.00006 0.00045 -0.00221 -0.00176 2.15963 A6 2.05736 -0.00171 -0.00077 0.00237 0.00159 2.05895 A7 2.07671 -0.00002 -0.00005 0.00026 0.00022 2.07693 A8 2.11997 0.00005 0.00024 -0.00120 -0.00095 2.11901 A9 2.08640 -0.00003 -0.00020 0.00096 0.00076 2.08715 A10 2.09679 0.00010 0.00007 -0.00014 -0.00007 2.09672 A11 2.08816 -0.00018 -0.00012 0.00024 0.00012 2.08828 A12 2.09823 0.00008 0.00006 -0.00010 -0.00005 2.09818 A13 2.09145 -0.00045 -0.00002 -0.00026 -0.00029 2.09116 A14 2.11408 0.00063 0.00001 0.00039 0.00040 2.11448 A15 2.07764 -0.00019 0.00001 -0.00012 -0.00011 2.07753 A16 2.07102 0.00080 0.00067 -0.00247 -0.00180 2.06923 A17 2.14647 0.00182 -0.00043 0.00333 0.00290 2.14937 A18 2.06545 -0.00261 -0.00023 -0.00092 -0.00115 2.06430 A19 1.88158 -0.00104 -0.00044 -0.00051 -0.00095 1.88063 A20 1.93837 0.00069 0.00042 -0.00114 -0.00071 1.93765 A21 1.96025 0.00035 -0.00015 0.00084 0.00069 1.96094 A22 1.87485 0.00063 0.00030 0.00017 0.00047 1.87532 A23 1.86046 0.00039 0.00002 0.00045 0.00047 1.86093 A24 1.94346 -0.00102 -0.00017 0.00021 0.00004 1.94350 A25 1.93504 0.00036 0.00019 -0.00034 -0.00015 1.93488 A26 1.92762 -0.00023 -0.00013 0.00027 0.00014 1.92776 A27 1.92321 -0.00015 -0.00006 0.00008 0.00002 1.92322 A28 1.89556 -0.00004 0.00001 -0.00003 -0.00003 1.89553 A29 1.89132 -0.00006 0.00000 -0.00003 -0.00003 1.89130 A30 1.89001 0.00012 -0.00001 0.00006 0.00005 1.89006 A31 1.93617 0.00003 0.00002 -0.00003 -0.00001 1.93616 A32 1.91627 -0.00007 -0.00008 0.00026 0.00018 1.91645 A33 1.94413 -0.00002 0.00004 -0.00022 -0.00018 1.94395 A34 1.89576 0.00001 0.00000 -0.00002 -0.00002 1.89574 A35 1.88894 0.00004 0.00002 0.00004 0.00005 1.88899 A36 1.88101 0.00002 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-1.05216 D211 1.01960 -0.00024 0.00000 -0.00258 -0.00258 1.01702 D212 -1.01076 -0.00003 0.00021 -0.00288 -0.00268 -1.01343 D213 -3.03994 0.00011 -0.00017 -0.00057 -0.00073 -3.04067 D214 -1.06981 -0.00027 0.00000 -0.00261 -0.00260 -1.07241 D215 -3.10017 -0.00006 0.00021 -0.00291 -0.00270 -3.10287 D216 1.15384 0.00008 -0.00016 -0.00059 -0.00075 1.15308 D217 3.11582 -0.00024 0.00006 -0.00299 -0.00293 3.11289 D218 1.08547 -0.00003 0.00026 -0.00329 -0.00303 1.08244 D219 -0.94372 0.00011 -0.00011 -0.00097 -0.00108 -0.94480 D220 -0.90601 0.00003 -0.00021 0.00169 0.00147 -0.90454 D221 -2.99908 0.00007 -0.00016 0.00153 0.00138 -2.99770 D222 1.20680 0.00010 -0.00012 0.00147 0.00135 1.20815 D223 -3.08859 -0.00005 0.00015 -0.00101 -0.00086 -3.08945 D224 1.10153 -0.00001 0.00021 -0.00116 -0.00095 1.10058 D225 -0.97577 0.00002 0.00025 -0.00123 -0.00098 -0.97675 D226 1.16783 -0.00002 -0.00009 0.00087 0.00078 1.16861 D227 -0.92523 0.00001 -0.00004 0.00072 0.00069 -0.92455 D228 -3.00254 0.00004 0.00000 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0.00116 0.00129 -3.13176 D247 -3.13993 -0.00010 -0.00049 0.00106 0.00056 -3.13937 D248 0.00705 -0.00008 -0.00011 -0.00037 -0.00048 0.00657 D249 0.00251 0.00002 -0.00031 0.00158 0.00127 0.00379 D250 -3.13369 0.00004 0.00007 0.00016 0.00023 -3.13346 D251 3.12576 -0.00016 -0.00121 0.00421 0.00300 3.12875 D252 -0.03266 0.00004 -0.00034 0.00137 0.00102 -0.03164 D253 -0.01050 -0.00013 -0.00083 0.00280 0.00196 -0.00854 D254 3.11427 0.00006 0.00003 -0.00005 -0.00001 3.11426 D255 -3.02639 0.00002 0.00089 -0.00689 -0.00600 -3.03239 D256 1.19992 -0.00030 0.00055 -0.00622 -0.00567 1.19425 D257 -0.98338 -0.00009 0.00056 -0.00557 -0.00501 -0.98839 D258 0.13290 -0.00016 -0.00002 -0.00387 -0.00389 0.12901 D259 -1.92398 -0.00047 -0.00035 -0.00321 -0.00356 -1.92754 D260 2.17591 -0.00027 -0.00035 -0.00255 -0.00291 2.17300 D261 0.02964 0.00005 0.00069 -0.00163 -0.00095 0.02869 D262 3.13946 -0.00037 0.00195 -0.01278 -0.01083 3.12863 D263 -3.12997 0.00020 0.00161 -0.00472 -0.00311 -3.13308 D264 -0.02014 -0.00022 0.00288 -0.01587 -0.01299 -0.03314 D265 1.01997 0.00018 -0.00002 0.00048 0.00046 1.02043 D266 -1.08388 0.00014 -0.00009 0.00064 0.00055 -1.08333 D267 3.11422 0.00017 -0.00002 0.00043 0.00041 3.11463 D268 -1.04778 -0.00017 -0.00003 -0.00057 -0.00060 -1.04838 D269 3.13155 -0.00022 -0.00010 -0.00041 -0.00051 3.13105 D270 1.04647 -0.00018 -0.00003 -0.00061 -0.00065 1.04582 D271 -3.07441 0.00001 0.00002 -0.00030 -0.00028 -3.07470 D272 1.10492 -0.00003 -0.00005 -0.00014 -0.00019 1.10473 D273 -0.98016 0.00000 0.00001 -0.00035 -0.00034 -0.98050 D274 -0.97620 -0.00005 0.00013 -0.00100 -0.00087 -0.97707 D275 -3.07052 -0.00006 0.00024 -0.00151 -0.00127 -3.07179 D276 1.12761 -0.00007 0.00021 -0.00146 -0.00125 1.12637 D277 1.08764 0.00005 -0.00026 0.00130 0.00103 1.08867 D278 -1.00668 0.00003 -0.00016 0.00079 0.00063 -1.00605 D279 -3.09173 0.00002 -0.00019 0.00084 0.00066 -3.09107 D280 3.12453 0.00002 -0.00005 0.00033 0.00028 3.12481 D281 1.03021 0.00001 0.00005 -0.00017 -0.00013 1.03008 D282 -1.05484 0.00000 0.00002 -0.00012 -0.00010 -1.05494 D283 -0.90672 -0.00016 -0.00025 0.00110 0.00085 -0.90587 D284 -2.99960 -0.00018 -0.00020 0.00077 0.00057 -2.99903 D285 1.20310 -0.00019 -0.00020 0.00066 0.00047 1.20356 D286 1.14696 0.00003 0.00041 -0.00189 -0.00148 1.14548 D287 -0.94592 0.00002 0.00046 -0.00222 -0.00176 -0.94769 D288 -3.02641 0.00001 0.00047 -0.00234 -0.00187 -3.02828 D289 -3.11811 0.00010 0.00022 -0.00142 -0.00120 -3.11931 D290 1.07219 0.00008 0.00028 -0.00175 -0.00148 1.07071 D291 -1.00830 0.00008 0.00028 -0.00186 -0.00158 -1.00988 D292 1.03444 -0.00003 0.00033 -0.00080 -0.00047 1.03396 D293 -1.06104 -0.00003 0.00045 -0.00140 -0.00095 -1.06198 D294 3.13033 -0.00010 0.00055 -0.00222 -0.00167 3.12866 D295 -0.99894 0.00009 -0.00016 0.00187 0.00171 -0.99723 D296 -3.09441 0.00009 -0.00004 0.00128 0.00124 -3.09317 D297 1.09695 0.00002 0.00005 0.00046 0.00052 1.09747 D298 -3.01010 0.00010 0.00008 0.00082 0.00089 -3.00921 D299 1.17761 0.00010 0.00020 0.00022 0.00042 1.17803 D300 -0.91421 0.00002 0.00029 -0.00059 -0.00030 -0.91451 D301 -3.10186 0.00228 -0.00592 0.07829 0.07255 -3.02931 D302 -0.08306 -0.00196 -0.00905 0.00117 -0.00806 -0.09112 D303 -2.04028 0.00071 0.00745 -0.04430 -0.03686 -2.07714 D304 1.13519 0.00114 0.00609 -0.03239 -0.02632 1.10887 D305 -0.31501 -0.00208 0.01120 -0.06727 -0.05605 -0.37106 D306 2.86046 -0.00164 0.00984 -0.05536 -0.04551 2.81495 D307 -2.76306 -0.00198 -0.00202 0.00341 0.00142 -2.76164 D308 1.72952 0.00148 -0.00590 0.02584 0.01992 1.74944 Item Value Threshold Converged? Maximum Force 0.011928 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.447419 0.001800 NO RMS Displacement 0.094188 0.001200 NO Predicted change in Energy=-1.896592D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 00:54:45 2017, MaxMem= 2147483648 cpu: 160.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.69D-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 6 0 -3.602060 -0.362351 -1.072184 2 6 0 -3.899139 -1.738152 -1.216401 3 6 0 -5.160453 -2.097368 -1.714018 4 1 0 -5.396299 -3.152224 -1.842228 5 6 0 -6.117072 -1.135722 -2.029254 6 1 0 -7.095509 -1.438632 -2.399126 7 6 0 -5.816385 0.215114 -1.866152 8 1 0 -6.563861 0.968962 -2.107261 9 6 0 -4.559863 0.627232 -1.402025 10 6 0 -4.302212 2.122725 -1.245217 11 1 0 -3.234741 2.257552 -1.030141 12 6 0 -5.089961 2.697096 -0.052219 13 1 0 -4.813162 2.189702 0.878782 14 1 0 -6.170671 2.574217 -0.210656 15 1 0 -4.877831 3.768924 0.061509 16 6 0 -4.593389 2.906088 -2.538905 17 1 0 -4.022542 2.496554 -3.382263 18 1 0 -4.315163 3.960610 -2.406138 19 1 0 -5.660375 2.870797 -2.796785 20 6 0 -2.923731 -2.856981 -0.864396 21 1 0 -2.077186 -2.408281 -0.332724 22 6 0 -3.539040 -3.912807 0.075659 23 1 0 -3.945258 -3.447212 0.981018 24 1 0 -2.768753 -4.637832 0.372450 25 1 0 -4.348621 -4.467829 -0.416923 26 6 0 -2.367001 -3.521023 -2.138199 27 1 0 -1.879952 -2.779474 -2.785101 28 1 0 -3.175924 -3.996232 -2.709616 29 1 0 -1.629194 -4.293060 -1.876377 30 6 0 -2.297293 1.146265 1.310149 31 6 0 -1.774601 2.441551 1.538850 32 6 0 -2.252796 3.166179 2.639842 33 1 0 -1.866646 4.169068 2.813139 34 6 0 -3.199717 2.628810 3.507765 35 1 0 -3.564284 3.212830 4.351347 36 6 0 -3.664744 1.332596 3.298117 37 1 0 -4.387966 0.898780 3.986321 38 6 0 -3.222701 0.564553 2.211425 39 6 0 -0.714913 3.104264 0.661975 40 1 0 -0.392674 2.388679 -0.102749 41 6 0 0.529690 3.485419 1.489859 42 1 0 0.968665 2.602205 1.966613 43 1 0 0.273071 4.217233 2.268473 44 1 0 1.289215 3.933076 0.835142 45 6 0 -1.277674 4.341210 -0.064886 46 1 0 -2.145863 4.079238 -0.682250 47 1 0 -0.507039 4.778987 -0.714372 48 1 0 -1.590220 5.106331 0.658746 49 6 0 -3.776542 -0.849433 2.072373 50 1 0 -3.240468 -1.349509 1.258892 51 6 0 -5.277910 -0.828100 1.724500 52 1 0 -5.464300 -0.286986 0.792170 53 1 0 -5.841938 -0.341462 2.532479 54 1 0 -5.658490 -1.852068 1.612379 55 6 0 -3.537591 -1.683213 3.348174 56 1 0 -2.483723 -1.658809 3.647659 57 1 0 -3.826226 -2.727707 3.167562 58 1 0 -4.143541 -1.307418 4.183351 59 6 0 3.351932 0.423352 -1.142291 60 6 0 3.830967 1.699688 -1.540443 61 6 0 4.930961 1.774451 -2.405588 62 1 0 5.302000 2.748596 -2.716441 63 6 0 5.569723 0.622965 -2.861812 64 1 0 6.436706 0.700200 -3.516416 65 6 0 5.088585 -0.625272 -2.478883 66 1 0 5.577524 -1.527191 -2.844026 67 6 0 3.972840 -0.751914 -1.636955 68 6 0 3.497740 -2.168470 -1.327771 69 1 0 2.580855 -2.104785 -0.739231 70 6 0 4.532182 -2.937602 -0.484425 71 1 0 4.723151 -2.423618 0.463060 72 1 0 5.479892 -3.029190 -1.033147 73 1 0 4.165936 -3.948900 -0.261105 74 6 0 3.152127 -2.944925 -2.615049 75 1 0 2.405453 -2.403730 -3.211738 76 1 0 2.743853 -3.932439 -2.358456 77 1 0 4.041605 -3.098119 -3.240372 78 6 0 2.042166 3.384574 -2.083177 79 1 0 1.295477 2.582952 -2.169253 80 1 0 2.465515 3.564407 -3.081033 81 1 0 1.529045 4.298807 -1.751431 82 6 0 3.154382 2.993015 -1.088447 83 1 0 2.662251 2.789422 -0.128101 84 6 0 4.122915 4.165789 -0.855720 85 1 0 4.944358 3.872300 -0.189542 86 1 0 3.582119 5.003981 -0.395888 87 1 0 4.557242 4.531310 -1.796173 88 6 0 1.982315 -2.124164 1.852378 89 6 0 2.584140 -2.893073 2.860025 90 1 0 2.134860 -3.844287 3.139266 91 6 0 3.747362 -2.471247 3.496484 92 1 0 4.210017 -3.091023 4.263025 93 6 0 4.310925 -1.248562 3.143715 94 1 0 5.222134 -0.912224 3.635453 95 6 0 3.727949 -0.429078 2.166653 96 6 0 4.422542 0.901385 1.870301 97 1 0 3.796596 1.473832 1.176745 98 6 0 5.783304 0.677120 1.183193 99 1 0 5.660364 0.120349 0.247868 100 1 0 6.458860 0.113634 1.842226 101 1 0 6.255355 1.642329 0.952995 102 6 0 4.571459 1.765303 3.137950 103 1 0 3.596273 1.935092 3.612567 104 1 0 5.007925 2.739289 2.876587 105 1 0 5.231554 1.286745 3.873698 106 6 0 0.715075 -2.676150 1.219426 107 1 0 0.561421 -2.132045 0.278842 108 6 0 0.802416 -4.165212 0.839981 109 1 0 1.694087 -4.362241 0.232242 110 1 0 -0.087289 -4.449681 0.261651 111 1 0 0.842410 -4.809285 1.728136 112 6 0 -0.513731 -2.391916 2.098089 113 1 0 -0.646362 -1.314423 2.253998 114 1 0 -0.395592 -2.872503 3.079003 115 1 0 -1.425199 -2.782177 1.627272 116 33 0 -1.864752 0.225700 -0.382717 117 33 0 1.816341 0.401467 0.142490 118 6 0 2.557703 -0.878490 1.498156 119 50 0 0.130786 -0.647281 -1.677637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0739828 0.0396788 0.0372333 Leave Link 202 at Thu Oct 12 00:54:46 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9514.5609083035 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= -0.3474974225 Hartrees. Nuclear repulsion after empirical dispersion term = 9514.2134108810 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 00:54:46 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133276 LenP2D= 278064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.79D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.60D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.8103087860 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1485 1486 1486 1486 1486 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 01:01:42 2017, MaxMem= 2147483648 cpu: 3074.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 01:01:42 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005361 0.001117 0.002181 Ang= 0.68 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.77890338940 Leave Link 401 at Thu Oct 12 01:02:09 2017, MaxMem= 2147483648 cpu: 212.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.62395239707 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62395239707 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.50D-04 MaxDP=1.74D-02 OVMax= 2.70D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.50D-04 CP: 9.99D-01 E= -6346.64344304046 Delta-E= -0.019490643381 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64344304046 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-04 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.355D-01 0.965D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.354D-01 0.965D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.79D-05 MaxDP=1.15D-02 DE=-1.95D-02 OVMax= 3.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.59D-05 CP: 1.00D+00 8.89D-01 E= -6346.64059415513 Delta-E= 0.002848885324 Rises=F Damp=F DIIS: error= 8.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64344304046 IErMin= 2 ErrMin= 3.07D-04 ErrMax= 8.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 4.05D-04 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: 0.169D-02 0.725D+00 0.273D+00 Coeff-En: 0.000D+00 0.806D+00 0.194D+00 Coeff: 0.427D-03 0.786D+00 0.214D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.13D-05 MaxDP=8.00D-03 DE= 2.85D-03 OVMax= 2.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 9.34D-01 5.01D-01 E= -6346.64378712787 Delta-E= -0.003192972734 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64378712787 IErMin= 4 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 4.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.111D-02 0.488D+00 0.118D+00 0.395D+00 Coeff-En: 0.000D+00 0.285D+00 0.000D+00 0.715D+00 Coeff: -0.111D-02 0.488D+00 0.117D+00 0.396D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.09D-03 DE=-3.19D-03 OVMax= 4.92D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.21D-06 CP: 1.00D+00 9.55D-01 3.40D-01 4.15D-01 E= -6346.64392949348 Delta-E= -0.000142365612 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64392949348 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.101D-02 0.290D+00 0.526D-01 0.330D+00 0.328D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.101D-02 0.289D+00 0.526D-01 0.330D+00 0.329D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.25D-03 DE=-1.42D-04 OVMax= 3.24D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.41D-06 CP: 1.00D+00 9.57D-01 3.28D-01 5.62D-01 4.96D-01 E= -6346.64396137508 Delta-E= -0.000031881606 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64396137508 IErMin= 6 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03 0.143D+00 0.214D-01 0.187D+00 0.252D+00 0.397D+00 Coeff: -0.545D-03 0.143D+00 0.214D-01 0.187D+00 0.252D+00 0.397D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.78D-04 DE=-3.19D-05 OVMax= 7.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -6346.64597732368 Delta-E= -0.002015948592 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64597732368 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-06 BMatP= 9.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.78D-04 DE=-2.02D-03 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -6346.64598477266 Delta-E= -0.000007448980 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64598477266 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D+00 0.742D+00 Coeff: 0.258D+00 0.742D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=6.59D-04 DE=-7.45D-06 OVMax= 1.60D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 9.95D-01 E= -6346.64597188628 Delta-E= 0.000012886379 Rises=F Damp=F DIIS: error= 9.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64598477266 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 9.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-02 0.682D+00 0.310D+00 Coeff: 0.727D-02 0.682D+00 0.310D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=3.73D-04 DE= 1.29D-05 OVMax= 1.09D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.01D+00 4.88D-01 E= -6346.64598825045 Delta-E= -0.000016364173 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64598825045 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-02 0.404D+00 0.194D+00 0.410D+00 Coeff: -0.794D-02 0.404D+00 0.194D+00 0.410D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=1.25D-04 DE=-1.64D-05 OVMax= 3.22D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.00D+00 1.02D+00 4.44D-01 6.98D-01 E= -6346.64598842343 Delta-E= -0.000000172982 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64598842343 IErMin= 5 ErrMin= 3.91D-06 ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.247D+00 0.119D+00 0.317D+00 0.323D+00 Coeff: -0.584D-02 0.247D+00 0.119D+00 0.317D+00 0.323D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=8.77D-05 DE=-1.73D-07 OVMax= 2.04D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.02D+00 4.30D-01 6.75D-01 4.80D-01 E= -6346.64598847556 Delta-E= -0.000000052134 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64598847556 IErMin= 6 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.119D+00 0.574D-01 0.173D+00 0.295D+00 0.360D+00 Coeff: -0.345D-02 0.119D+00 0.574D-01 0.173D+00 0.295D+00 0.360D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.58D-05 DE=-5.21D-08 OVMax= 8.51D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.02D+00 4.26D-01 6.39D-01 5.72D-01 CP: 6.14D-01 E= -6346.64598849382 Delta-E= -0.000000018255 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64598849382 IErMin= 7 ErrMin= 5.63D-07 ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.380D-01 0.187D-01 0.620D-01 0.151D+00 0.259D+00 Coeff-Com: 0.473D+00 Coeff: -0.131D-02 0.380D-01 0.187D-01 0.620D-01 0.151D+00 0.259D+00 Coeff: 0.473D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=3.45D-06 DE=-1.83D-08 OVMax= 1.26D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.02D+00 4.28D-01 6.43D-01 5.63D-01 CP: 6.43D-01 7.43D-01 E= -6346.64598849455 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64598849455 IErMin= 8 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-03 0.133D-01 0.675D-02 0.250D-01 0.732D-01 0.139D+00 Coeff-Com: 0.327D+00 0.416D+00 Coeff: -0.528D-03 0.133D-01 0.675D-02 0.250D-01 0.732D-01 0.139D+00 Coeff: 0.327D+00 0.416D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=9.63D-07 DE=-7.33D-10 OVMax= 5.30D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.40D-09 CP: 1.00D+00 1.02D+00 4.27D-01 6.44D-01 5.72D-01 CP: 6.41D-01 7.36D-01 6.81D-01 E= -6346.64598849475 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64598849475 IErMin= 9 ErrMin= 7.12D-08 ErrMax= 7.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.218D-02 0.123D-02 0.631D-02 0.229D-01 0.483D-01 Coeff-Com: 0.137D+00 0.290D+00 0.492D+00 Coeff: -0.127D-03 0.218D-02 0.123D-02 0.631D-02 0.229D-01 0.483D-01 Coeff: 0.137D+00 0.290D+00 0.492D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=7.07D-07 DE=-1.96D-10 OVMax= 1.64D-06 SCF Done: E(RB97D) = -6346.64598849 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0026 KE= 6.330080428988D+03 PE=-3.407038209985D+04 EE= 1.187944227149D+04 Leave Link 502 at Thu Oct 12 01:11:28 2017, MaxMem= 2147483648 cpu: 4030.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133276 LenP2D= 278064. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 01:11:32 2017, MaxMem= 2147483648 cpu: 31.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 01:11:32 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 01:12:40 2017, MaxMem= 2147483648 cpu: 538.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.95338720D-01-1.84087879D-01 1.16139727D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287779 0.002747595 -0.000829142 2 6 -0.001119851 -0.001215712 -0.002122627 3 6 0.000011672 -0.000495233 0.000410384 4 1 -0.000142296 -0.000117991 0.000203128 5 6 0.000168112 0.000225312 -0.000061533 6 1 0.000016368 0.000030176 -0.000043211 7 6 -0.000111119 0.000293571 -0.000539404 8 1 -0.000035944 -0.000144337 0.000046879 9 6 -0.000790597 0.000293730 -0.001494249 10 6 0.000055694 -0.000045407 0.000012308 11 1 -0.000728940 -0.000113835 -0.000181373 12 6 0.000024562 -0.000065777 0.000393308 13 1 -0.000561901 0.000810492 -0.000753338 14 1 0.000005112 0.000022002 -0.000126960 15 1 0.000026903 -0.000039995 -0.000093565 16 6 -0.000190059 -0.000192597 0.000015966 17 1 0.000014957 0.000028436 -0.000040630 18 1 -0.000019067 -0.000025459 0.000033865 19 1 -0.000084476 -0.000075765 -0.000053255 20 6 -0.000552963 -0.001346780 -0.000267196 21 1 -0.001384388 -0.000469900 -0.000950129 22 6 -0.000253904 -0.000042705 -0.000579978 23 1 -0.000022637 -0.000036850 -0.000069873 24 1 -0.000088644 0.000146764 -0.000025974 25 1 0.000008926 0.000073431 -0.000018160 26 6 -0.000012037 -0.000016245 0.000313472 27 1 -0.000023456 -0.000156833 0.000074282 28 1 0.000026576 0.000081102 -0.000151906 29 1 -0.000025320 0.000045352 0.000023831 30 6 0.001084592 -0.000407037 -0.000410870 31 6 0.000748021 0.000237366 0.000788433 32 6 0.000285275 0.000134798 -0.000010795 33 1 -0.000234938 -0.000034380 0.000055925 34 6 -0.000113115 -0.000364931 -0.000050279 35 1 0.000004490 -0.000043219 0.000058375 36 6 -0.000070514 0.000368049 0.000139977 37 1 0.000105416 0.000055060 0.000060645 38 6 0.000026815 -0.000694832 0.000400053 39 6 0.000355372 0.000644665 0.000810408 40 1 -0.000029034 0.000421595 0.000767639 41 6 -0.000712424 0.001543231 0.000541434 42 1 -0.000347933 0.000428740 0.000092935 43 1 0.000151830 0.000205676 -0.000408590 44 1 -0.001558764 0.000555222 0.001171602 45 6 -0.000334646 0.000200466 -0.000266742 46 1 0.000234344 0.000216596 -0.000059973 47 1 -0.000376385 -0.000171649 0.000115593 48 1 -0.000130451 -0.000150662 0.000089438 49 6 0.000377109 -0.000442542 0.000623350 50 1 -0.000857569 0.000929047 0.002720131 51 6 -0.000150597 -0.000309246 0.000179050 52 1 -0.000522731 -0.000871106 0.001459363 53 1 0.000092593 -0.000045272 -0.000000837 54 1 0.000260535 -0.000071071 -0.000078698 55 6 0.000139532 0.000471905 0.000600922 56 1 -0.001097981 -0.000035604 0.000159435 57 1 0.000019009 0.000078637 0.000147380 58 1 -0.000044662 0.000058004 -0.000041304 59 6 -0.000108569 -0.000555100 -0.001868450 60 6 0.000760094 0.000072293 -0.000689473 61 6 0.000211308 0.000372388 0.000428292 62 1 0.000135763 -0.000083861 -0.000139883 63 6 0.000076967 -0.000097371 0.000055220 64 1 -0.000068205 0.000001434 -0.000096974 65 6 0.000107040 0.000178730 -0.000297751 66 1 0.000127911 0.000022717 0.000041004 67 6 -0.001032497 0.000924047 -0.000762975 68 6 -0.000191218 0.000041282 0.000115630 69 1 0.000097509 -0.000059965 0.000966144 70 6 -0.000140445 -0.000178056 0.000111196 71 1 -0.000200721 0.000383911 0.000401397 72 1 -0.000002932 0.000002748 0.000103855 73 1 -0.000125730 -0.000082394 -0.000053971 74 6 -0.000079826 -0.000045852 0.000041883 75 1 -0.000011820 0.000001341 -0.000171508 76 1 -0.000078530 -0.000028321 -0.000023558 77 1 -0.000154980 0.000183665 0.000185182 78 6 -0.000237174 -0.000158349 0.000289409 79 1 0.000061437 0.000114677 0.000019865 80 1 0.000054558 0.000078591 0.000087575 81 1 0.000209627 -0.000432801 -0.000023726 82 6 0.000841010 -0.000432019 0.000086276 83 1 0.001838655 -0.000257361 -0.001385943 84 6 -0.000184778 -0.000018158 -0.000440807 85 1 -0.000055371 -0.000000459 -0.000022020 86 1 -0.000115596 -0.000044752 0.000014419 87 1 -0.000088364 0.000092922 0.000076373 88 6 -0.000262322 0.000043270 0.000837515 89 6 0.000411386 -0.000237022 -0.000214934 90 1 0.000160071 0.000126290 0.000049969 91 6 0.000141932 0.000071287 0.000061538 92 1 -0.000010561 0.000041705 0.000118979 93 6 0.000110198 -0.000096939 0.000243465 94 1 -0.000031843 0.000030408 -0.000029771 95 6 0.000372804 -0.000175410 -0.000595325 96 6 -0.000210757 0.000178962 0.000115960 97 1 0.001018978 -0.000388856 0.001539474 98 6 0.000224020 -0.000003852 0.000058433 99 1 0.000330709 0.000373115 0.000657341 100 1 -0.000045386 0.000029773 0.000084680 101 1 -0.000085619 -0.000094519 -0.000007508 102 6 -0.000057528 0.000016500 -0.000066877 103 1 -0.000006956 -0.000001032 0.000040341 104 1 -0.000006623 -0.000010534 0.000000108 105 1 -0.000019851 0.000015777 0.000036924 106 6 0.000022115 0.000019323 -0.000183486 107 1 0.000151317 0.000123820 -0.000713290 108 6 -0.000429498 0.000082332 0.000161859 109 1 0.000153873 -0.000066757 -0.000094331 110 1 0.000131178 -0.000001263 0.000123821 111 1 -0.000026967 -0.000111530 -0.000107804 112 6 0.000735927 -0.000142835 -0.001067513 113 1 0.000163366 -0.000119932 -0.000207391 114 1 -0.000024602 -0.000006053 -0.000118201 115 1 0.001066018 0.000212068 0.001262040 116 33 0.002904320 0.000047086 -0.001235032 117 33 -0.002010780 0.000249601 0.001864539 118 6 0.000747098 -0.001294648 -0.000915977 119 50 0.000936606 -0.002010117 -0.001525150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904320 RMS 0.000562594 Leave Link 716 at Thu Oct 12 01:12:40 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 0.029220146 RMS 0.002202905 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 = .22029D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 DE= 5.36D-04 DEPred=-1.90D-03 R=-2.82D-01 Trust test=-2.82D-01 RLast= 2.03D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58703. Iteration 1 RMS(Cart)= 0.05505082 RMS(Int)= 0.00025923 Iteration 2 RMS(Cart)= 0.00102789 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001118 ITry= 1 IFail=0 DXMaxC= 2.63D-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 2.67373 0.00573 0.00168 0.00000 0.00168 2.67542 R2 2.67612 0.00399 0.00096 0.00000 0.00096 2.67708 R3 3.70281 0.00732 0.00758 0.00000 0.00758 3.71039 R4 2.65072 0.00005 -0.00009 0.00000 -0.00009 2.65063 R5 2.88275 -0.00062 0.00040 0.00000 0.00040 2.88315 R6 2.05692 0.00011 -0.00013 0.00000 -0.00013 2.05679 R7 2.63158 -0.00114 0.00010 0.00000 0.00010 2.63168 R8 2.05789 -0.00001 0.00001 0.00000 0.00001 2.05790 R9 2.63329 -0.00144 -0.00002 0.00000 -0.00002 2.63327 R10 2.05724 -0.00008 -0.00002 0.00000 -0.00002 2.05721 R11 2.64838 0.00000 -0.00053 0.00000 -0.00053 2.64785 R12 2.88298 -0.00003 0.00028 0.00000 0.00028 2.88325 R13 2.07348 -0.00076 -0.00019 0.00000 -0.00019 2.07329 R14 2.91146 0.00007 0.00000 0.00000 0.00000 2.91147 R15 2.91047 -0.00006 0.00021 0.00000 0.00021 2.91068 R16 2.07081 -0.00116 0.00010 0.00000 0.00010 2.07091 R17 2.07710 0.00001 -0.00004 0.00000 -0.00004 2.07706 R18 2.07590 -0.00005 -0.00002 0.00000 -0.00002 2.07589 R19 2.07426 0.00003 -0.00006 0.00000 -0.00006 2.07420 R20 2.07617 -0.00002 0.00000 0.00000 0.00000 2.07617 R21 2.07544 0.00010 -0.00006 0.00000 -0.00006 2.07538 R22 2.07065 -0.00173 -0.00011 0.00000 -0.00011 2.07054 R23 2.91354 -0.00037 0.00028 0.00000 0.00028 2.91381 R24 2.91133 -0.00021 0.00040 0.00000 0.00040 2.91172 R25 2.07136 -0.00007 0.00015 0.00000 0.00015 2.07151 R26 2.07620 -0.00017 -0.00003 0.00000 -0.00003 2.07616 R27 2.07535 -0.00003 -0.00021 0.00000 -0.00021 2.07514 R28 2.07491 -0.00016 -0.00036 0.00000 -0.00036 2.07455 R29 2.07586 0.00003 0.00006 0.00000 0.00006 2.07592 R30 2.07780 -0.00004 -0.00005 0.00000 -0.00005 2.07775 R31 2.67466 0.00707 -0.00037 0.00000 -0.00037 2.67429 R32 2.67720 0.00846 0.00113 0.00000 0.00113 2.67832 R33 3.73207 0.01030 0.00174 0.00000 0.00174 3.73380 R34 2.64962 0.00027 -0.00005 0.00000 -0.00006 2.64957 R35 2.88518 -0.00169 -0.00009 0.00000 -0.00009 2.88509 R36 2.05705 -0.00010 -0.00018 0.00000 -0.00018 2.05687 R37 2.63121 -0.00288 0.00015 0.00000 0.00015 2.63136 R38 2.05765 0.00002 0.00001 0.00000 0.00001 2.05766 R39 2.63234 -0.00359 0.00025 0.00000 0.00025 2.63259 R40 2.05700 -0.00006 -0.00019 0.00000 -0.00019 2.05681 R41 2.64979 -0.00015 -0.00013 0.00000 -0.00013 2.64967 R42 2.88171 0.00013 0.00062 0.00000 0.00062 2.88233 R43 2.07070 -0.00082 0.00005 0.00000 0.00005 2.07075 R44 2.91515 -0.00052 0.00056 0.00000 0.00056 2.91571 R45 2.91230 0.00035 0.00022 0.00000 0.00022 2.91252 R46 2.07014 -0.00045 0.00018 0.00000 0.00018 2.07033 R47 2.07667 -0.00020 -0.00030 0.00000 -0.00030 2.07637 R48 2.07520 -0.00151 -0.00001 0.00000 -0.00001 2.07519 R49 2.07312 -0.00020 0.00026 0.00000 0.00026 2.07338 R50 2.07643 -0.00040 -0.00022 0.00000 -0.00022 2.07621 R51 2.07590 0.00000 -0.00007 0.00000 -0.00007 2.07583 R52 2.06940 -0.00287 -0.00043 0.00000 -0.00043 2.06898 R53 2.91262 -0.00007 0.00016 0.00000 0.00016 2.91278 R54 2.91530 0.00023 0.00050 0.00000 0.00050 2.91580 R55 2.06732 -0.00159 0.00007 0.00000 0.00007 2.06739 R56 2.07679 -0.00007 -0.00006 0.00000 -0.00006 2.07673 R57 2.07519 -0.00001 0.00013 0.00000 0.00013 2.07532 R58 2.07089 -0.00101 -0.00005 0.00000 -0.00005 2.07084 R59 2.07603 -0.00011 -0.00001 0.00000 -0.00001 2.07603 R60 2.07519 0.00001 -0.00016 0.00000 -0.00016 2.07502 R61 2.68383 0.00115 0.00114 0.00000 0.00114 2.68497 R62 2.68013 -0.00202 -0.00045 0.00000 -0.00045 2.67967 R63 3.78379 0.00314 -0.00430 0.00000 -0.00430 3.77949 R64 2.64835 0.00037 -0.00018 0.00000 -0.00018 2.64817 R65 2.88749 -0.00235 -0.00052 0.00000 -0.00052 2.88696 R66 2.05560 0.00001 -0.00002 0.00000 -0.00002 2.05558 R67 2.63349 0.00001 0.00025 0.00000 0.00025 2.63375 R68 2.05809 0.00000 0.00002 0.00000 0.00002 2.05812 R69 2.62952 -0.00032 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0.00000 0.00352 -3.02887 D256 1.19425 -0.00044 0.00333 0.00000 0.00333 1.19758 D257 -0.98839 0.00014 0.00294 0.00000 0.00294 -0.98545 D258 0.12901 -0.00039 0.00228 0.00000 0.00228 0.13129 D259 -1.92754 -0.00127 0.00209 0.00000 0.00209 -1.92545 D260 2.17300 -0.00070 0.00171 0.00000 0.00171 2.17471 D261 0.02869 0.00003 0.00055 0.00000 0.00056 0.02925 D262 3.12863 -0.00005 0.00636 0.00000 0.00636 3.13499 D263 -3.13308 0.00084 0.00182 0.00000 0.00182 -3.13125 D264 -0.03314 0.00076 0.00763 0.00000 0.00763 -0.02551 D265 1.02043 0.00036 -0.00027 0.00000 -0.00027 1.02016 D266 -1.08333 0.00031 -0.00032 0.00000 -0.00032 -1.08365 D267 3.11463 0.00041 -0.00024 0.00000 -0.00024 3.11439 D268 -1.04838 -0.00038 0.00035 0.00000 0.00035 -1.04803 D269 3.13105 -0.00042 0.00030 0.00000 0.00030 3.13135 D270 1.04582 -0.00032 0.00038 0.00000 0.00038 1.04620 D271 -3.07470 -0.00006 0.00017 0.00000 0.00017 -3.07453 D272 1.10473 -0.00011 0.00011 0.00000 0.00011 1.10484 D273 -0.98050 -0.00001 0.00020 0.00000 0.00020 -0.98030 D274 -0.97707 0.00010 0.00051 0.00000 0.00051 -0.97656 D275 -3.07179 0.00010 0.00075 0.00000 0.00075 -3.07105 D276 1.12637 0.00010 0.00073 0.00000 0.00073 1.12710 D277 1.08867 -0.00004 -0.00061 0.00000 -0.00061 1.08807 D278 -1.00605 -0.00004 -0.00037 0.00000 -0.00037 -1.00642 D279 -3.09107 -0.00005 -0.00039 0.00000 -0.00039 -3.09146 D280 3.12481 -0.00005 -0.00016 0.00000 -0.00016 3.12465 D281 1.03008 -0.00005 0.00007 0.00000 0.00007 1.03016 D282 -1.05494 -0.00006 0.00006 0.00000 0.00006 -1.05488 D283 -0.90587 -0.00062 -0.00050 0.00000 -0.00050 -0.90637 D284 -2.99903 -0.00061 -0.00034 0.00000 -0.00034 -2.99937 D285 1.20356 -0.00059 -0.00027 0.00000 -0.00027 1.20329 D286 1.14548 -0.00003 0.00087 0.00000 0.00087 1.14635 D287 -0.94769 -0.00002 0.00104 0.00000 0.00104 -0.94665 D288 -3.02828 0.00000 0.00110 0.00000 0.00110 -3.02718 D289 -3.11931 0.00061 0.00070 0.00000 0.00070 -3.11861 D290 1.07071 0.00063 0.00087 0.00000 0.00087 1.07158 D291 -1.00988 0.00064 0.00093 0.00000 0.00093 -1.00895 D292 1.03396 -0.00010 0.00028 0.00000 0.00028 1.03424 D293 -1.06198 0.00001 0.00056 0.00000 0.00056 -1.06143 D294 3.12866 0.00013 0.00098 0.00000 0.00098 3.12964 D295 -0.99723 0.00005 -0.00100 0.00000 -0.00100 -0.99823 D296 -3.09317 0.00017 -0.00073 0.00000 -0.00073 -3.09390 D297 1.09747 0.00029 -0.00030 0.00000 -0.00030 1.09717 D298 -3.00921 0.00004 -0.00052 0.00000 -0.00052 -3.00973 D299 1.17803 0.00016 -0.00025 0.00000 -0.00025 1.17778 D300 -0.91451 0.00028 0.00018 0.00000 0.00018 -0.91434 D301 -3.02931 -0.00291 -0.04259 0.00000 -0.04263 -3.07194 D302 -0.09112 0.00210 0.00473 0.00000 0.00477 -0.08634 D303 -2.07714 0.00676 0.02164 0.00000 0.02164 -2.05549 D304 1.10887 0.00687 0.01545 0.00000 0.01546 1.12433 D305 -0.37106 -0.00137 0.03290 0.00000 0.03290 -0.33816 D306 2.81495 -0.00126 0.02671 0.00000 0.02671 2.84166 D307 -2.76164 -0.00331 -0.00083 0.00000 -0.00084 -2.76248 D308 1.74944 0.00525 -0.01169 0.00000 -0.01169 1.73776 Item Value Threshold Converged? Maximum Force 0.029220 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.263196 0.001800 NO RMS Displacement 0.055279 0.001200 NO Predicted change in Energy=-5.204467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 01:12:41 2017, MaxMem= 2147483648 cpu: 9.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.70D-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 6 0 -3.609175 -0.351396 -1.089267 2 6 0 -3.929470 -1.719344 -1.264004 3 6 0 -5.186387 -2.045234 -1.794471 4 1 0 -5.439543 -3.092901 -1.945909 5 6 0 -6.118245 -1.060365 -2.112405 6 1 0 -7.094153 -1.338278 -2.507725 7 6 0 -5.796262 0.281471 -1.918626 8 1 0 -6.524248 1.053516 -2.161727 9 6 0 -4.542458 0.661248 -1.421576 10 6 0 -4.258664 2.148567 -1.233797 11 1 0 -3.193017 2.259150 -0.997415 12 6 0 -5.056596 2.718287 -0.045343 13 1 0 -4.806336 2.190328 0.881789 14 1 0 -6.136402 2.618996 -0.224945 15 1 0 -4.826179 3.783785 0.090128 16 6 0 -4.510970 2.959299 -2.518891 17 1 0 -3.932958 2.552871 -3.358823 18 1 0 -4.214673 4.005693 -2.362940 19 1 0 -5.573521 2.949547 -2.796430 20 6 0 -2.985914 -2.864121 -0.907724 21 1 0 -2.140577 -2.441860 -0.353088 22 6 0 -3.644260 -3.917610 0.005658 23 1 0 -4.059396 -3.454439 0.908307 24 1 0 -2.896663 -4.663331 0.309055 25 1 0 -4.455094 -4.448133 -0.511020 26 6 0 -2.419313 -3.525421 -2.178851 27 1 0 -1.902836 -2.787880 -2.806910 28 1 0 -3.227703 -3.975277 -2.771226 29 1 0 -1.704619 -4.317198 -1.912031 30 6 0 -2.320594 1.115219 1.345598 31 6 0 -1.822868 2.421285 1.567366 32 6 0 -2.312084 3.142204 2.665912 33 1 0 -1.945824 4.153491 2.832862 34 6 0 -3.248000 2.591873 3.537769 35 1 0 -3.622650 3.173470 4.378612 36 6 0 -3.689530 1.286274 3.334773 37 1 0 -4.403841 0.842752 4.025935 38 6 0 -3.233946 0.520909 2.251877 39 6 0 -0.783222 3.098533 0.677783 40 1 0 -0.454790 2.383806 -0.085145 41 6 0 0.462691 3.505833 1.491685 42 1 0 0.922153 2.632432 1.967434 43 1 0 0.200848 4.235989 2.269890 44 1 0 1.207434 3.964922 0.827974 45 6 0 -1.375366 4.320205 -0.051810 46 1 0 -2.244306 4.038188 -0.659453 47 1 0 -0.618778 4.767279 -0.711207 48 1 0 -1.695103 5.084666 0.669319 49 6 0 -3.757634 -0.905684 2.121465 50 1 0 -3.205890 -1.400420 1.315535 51 6 0 -5.256915 -0.920441 1.764001 52 1 0 -5.449681 -0.391131 0.826161 53 1 0 -5.836801 -0.440276 2.564551 54 1 0 -5.613504 -1.953706 1.657808 55 6 0 -3.508689 -1.725067 3.404980 56 1 0 -2.457853 -1.674900 3.711730 57 1 0 -3.772394 -2.776990 3.229452 58 1 0 -4.128859 -1.357901 4.233414 59 6 0 3.355677 0.430656 -1.157682 60 6 0 3.829865 1.707928 -1.560761 61 6 0 4.924277 1.783082 -2.432770 62 1 0 5.292076 2.757516 -2.746524 63 6 0 5.560891 0.631913 -2.893192 64 1 0 6.423502 0.709739 -3.553498 65 6 0 5.081875 -0.616847 -2.508929 66 1 0 5.567356 -1.518506 -2.879216 67 6 0 3.972007 -0.743628 -1.659661 68 6 0 3.492379 -2.158212 -1.349324 69 1 0 2.577337 -2.089921 -0.758217 70 6 0 4.525936 -2.931806 -0.508835 71 1 0 4.721825 -2.418530 0.438173 72 1 0 5.471738 -3.027830 -1.060117 73 1 0 4.155758 -3.941440 -0.284328 74 6 0 3.138121 -2.932485 -2.635529 75 1 0 2.391879 -2.386996 -3.228613 76 1 0 2.725839 -3.917955 -2.377507 77 1 0 4.024411 -3.090201 -3.264191 78 6 0 2.044885 3.394720 -2.106121 79 1 0 1.296854 2.594543 -2.194129 80 1 0 2.471188 3.573674 -3.102902 81 1 0 1.532870 4.309949 -1.775767 82 6 0 3.153896 3.001179 -1.108566 83 1 0 2.659400 2.796905 -0.149891 84 6 0 4.123555 4.172510 -0.873131 85 1 0 4.943217 3.877712 -0.205291 86 1 0 3.582909 5.011222 -0.414011 87 1 0 4.560468 4.538029 -1.812381 88 6 0 2.037993 -2.130749 1.839931 89 6 0 2.652053 -2.897974 2.841383 90 1 0 2.218602 -3.858838 3.112198 91 6 0 3.808336 -2.462933 3.481727 92 1 0 4.280916 -3.081793 4.242926 93 6 0 4.352333 -1.228364 3.139245 94 1 0 5.257767 -0.881410 3.634193 95 6 0 3.756302 -0.410278 2.169270 96 6 0 4.427035 0.934837 1.884762 97 1 0 3.788834 1.502581 1.198632 98 6 0 5.789869 0.741804 1.192275 99 1 0 5.674743 0.192319 0.251620 100 1 0 6.476952 0.183942 1.844123 101 1 0 6.244047 1.717554 0.970747 102 6 0 4.563709 1.788786 3.160634 103 1 0 3.586855 1.936527 3.639129 104 1 0 4.981947 2.772929 2.907696 105 1 0 5.234134 1.315127 3.890172 106 6 0 0.781737 -2.698496 1.198431 107 1 0 0.615862 -2.144073 0.265349 108 6 0 0.898646 -4.179928 0.797229 109 1 0 1.793773 -4.350258 0.186560 110 1 0 0.014645 -4.473482 0.214834 111 1 0 0.951654 -4.836006 1.675860 112 6 0 -0.451663 -2.452191 2.082153 113 1 0 -0.605563 -1.380074 2.254325 114 1 0 -0.322832 -2.944823 3.055736 115 1 0 -1.355479 -2.854112 1.606444 116 33 0 -1.876480 0.199206 -0.347813 117 33 0 1.838196 0.399067 0.144747 118 6 0 2.593234 -0.873032 1.496100 119 50 0 0.124424 -0.643108 -1.642787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735110 0.0394515 0.0370934 Leave Link 202 at Thu Oct 12 01:12:42 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9489.7523364405 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= -0.3434718819 Hartrees. Nuclear repulsion after empirical dispersion term = 9489.4088645586 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 01:12:42 2017, MaxMem= 2147483648 cpu: 1.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132934 LenP2D= 277180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.85D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.62D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8317923185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1478 1478 1478 1478 1480 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 01:18:00 2017, MaxMem= 2147483648 cpu: 2538.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 01:18:01 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002300 0.000441 0.000905 Ang= 0.29 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003062 -0.000675 -0.001275 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.13D-01 Max alpha theta= 1.788 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 12 01:18:12 2017, MaxMem= 2147483648 cpu: 87.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64498467484 DIIS: error= 3.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64498467484 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.695 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=6.55D-03 OVMax= 1.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -6346.64499802098 Delta-E= -0.000013346145 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64499802098 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-01 0.956D+00 Coeff: 0.440D-01 0.956D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=7.06D-04 DE=-1.33D-05 OVMax= 1.65D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64697302724 Delta-E= -0.001975006251 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64697302724 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=7.06D-04 DE=-1.98D-03 OVMax= 6.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -6346.64690730986 Delta-E= 0.000065717377 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64697302724 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-05 BMatP= 1.33D-05 IDIUse=3 WtCom= 4.53D-01 WtEn= 5.47D-01 Coeff-Com: 0.722D+00 0.278D+00 Coeff-En: 0.824D+00 0.176D+00 Coeff: 0.778D+00 0.222D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=2.17D-03 DE= 6.57D-05 OVMax= 6.23D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.37D-06 CP: 1.00D+00 9.15D-01 E= -6346.64698541070 Delta-E= -0.000078100844 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64698541070 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00 0.140D+00 0.722D+00 Coeff: 0.138D+00 0.140D+00 0.722D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=4.61D-04 DE=-7.81D-05 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.38D-01 8.72D-01 E= -6346.64698306225 Delta-E= 0.000002348448 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64698541070 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.734D-01 0.605D+00 0.322D+00 Coeff: -0.141D-02 0.734D-01 0.605D+00 0.322D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=3.08D-04 DE= 2.35D-06 OVMax= 8.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 9.43D-01 9.04D-01 3.36D-01 E= -6346.64698820176 Delta-E= -0.000005139502 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64698820176 IErMin= 5 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-02 0.466D-01 0.408D+00 0.235D+00 0.318D+00 Coeff: -0.781D-02 0.466D-01 0.408D+00 0.235D+00 0.318D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=3.58D-05 DE=-5.14D-06 OVMax= 1.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 9.43D-01 9.06D-01 3.65D-01 7.26D-01 E= -6346.64698842677 Delta-E= -0.000000225013 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64698842677 IErMin= 6 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-09 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.212D-01 0.189D+00 0.111D+00 0.201D+00 0.482D+00 Coeff: -0.445D-02 0.212D-01 0.189D+00 0.111D+00 0.201D+00 0.482D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.13D-05 DE=-2.25D-07 OVMax= 3.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.18D-08 CP: 1.00D+00 9.43D-01 9.08D-01 3.56D-01 6.96D-01 CP: 7.54D-01 E= -6346.64698843387 Delta-E= -0.000000007101 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64698843387 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 9.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.744D-02 0.668D-01 0.405D-01 0.920D-01 0.364D+00 Coeff-Com: 0.431D+00 Coeff: -0.180D-02 0.744D-02 0.668D-01 0.405D-01 0.920D-01 0.364D+00 Coeff: 0.431D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=9.66D-06 DE=-7.10D-09 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 9.44D-01 9.07D-01 3.62D-01 6.70D-01 CP: 7.32D-01 7.56D-01 E= -6346.64698843658 Delta-E= -0.000000002707 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64698843658 IErMin= 8 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-03 0.227D-02 0.212D-01 0.133D-01 0.373D-01 0.186D+00 Coeff-Com: 0.306D+00 0.434D+00 Coeff: -0.670D-03 0.227D-02 0.212D-01 0.133D-01 0.373D-01 0.186D+00 Coeff: 0.306D+00 0.434D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.46D-06 DE=-2.71D-09 OVMax= 5.50D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 9.44D-01 9.07D-01 3.61D-01 6.76D-01 CP: 7.37D-01 7.68D-01 7.68D-01 E= -6346.64698843681 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64698843681 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.474D-03 0.484D-02 0.319D-02 0.118D-01 0.684D-01 Coeff-Com: 0.138D+00 0.287D+00 0.486D+00 Coeff: -0.194D-03 0.474D-03 0.484D-02 0.319D-02 0.118D-01 0.684D-01 Coeff: 0.138D+00 0.287D+00 0.486D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=7.98D-07 DE=-2.31D-10 OVMax= 2.28D-06 SCF Done: E(RB97D) = -6346.64698844 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0026 KE= 6.330048111970D+03 PE=-3.402072776635D+04 EE= 1.185462380138D+04 Leave Link 502 at Thu Oct 12 01:24:47 2017, MaxMem= 2147483648 cpu: 2971.6 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132934 LenP2D= 277180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 01:24:53 2017, MaxMem= 2147483648 cpu: 43.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 01:24:53 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 01:26:00 2017, MaxMem= 2147483648 cpu: 537.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.02977742D-01-1.73796821D-01 1.38459618D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028383 0.001999819 0.000968189 2 6 -0.000599563 -0.000692815 -0.000944676 3 6 -0.000102551 -0.000400779 0.000301145 4 1 -0.000113617 -0.000127419 0.000147035 5 6 0.000184870 0.000021330 0.000059383 6 1 0.000015327 0.000016226 -0.000048684 7 6 -0.000104728 0.000289200 -0.000203630 8 1 -0.000037739 -0.000121929 -0.000025262 9 6 -0.000594431 0.000248801 -0.000661846 10 6 -0.000406551 -0.000247930 -0.000140570 11 1 -0.001260541 -0.000970526 -0.000452337 12 6 -0.000009194 -0.000130187 0.000297375 13 1 -0.000415319 0.000574640 -0.000662436 14 1 0.000007569 0.000010311 -0.000139774 15 1 0.000055457 -0.000080786 -0.000065880 16 6 -0.000136378 -0.000165710 0.000146040 17 1 0.000052752 0.000019116 -0.000039719 18 1 -0.000001993 -0.000012763 0.000034557 19 1 -0.000041557 -0.000031862 -0.000002944 20 6 -0.000509766 -0.000816242 -0.000292027 21 1 -0.000794542 -0.000202680 -0.000488175 22 6 0.000081970 0.000107450 -0.000263495 23 1 0.000056096 -0.000020832 -0.000077175 24 1 -0.000056895 0.000074480 -0.000081830 25 1 -0.000106333 -0.000025606 0.000012822 26 6 0.000044801 0.000088220 0.000444491 27 1 0.000007924 0.000006731 0.000015338 28 1 0.000055929 0.000054919 -0.000162385 29 1 -0.000038539 -0.000030675 0.000011765 30 6 -0.000102450 -0.000298620 -0.000155733 31 6 0.000862508 0.000158662 0.000206373 32 6 0.000370689 0.000189341 0.000010920 33 1 -0.000093983 0.000024520 0.000033762 34 6 0.000006262 -0.000393011 -0.000253233 35 1 -0.000000476 -0.000046520 0.000035046 36 6 -0.000058723 0.000313051 0.000130008 37 1 0.000057591 -0.000009817 0.000096778 38 6 0.000362963 -0.000690157 -0.000017140 39 6 0.000708258 0.000839483 0.001140616 40 1 0.000066371 0.000406567 0.000721743 41 6 -0.000684416 0.001217337 0.000262391 42 1 -0.000141303 0.000138683 0.000038806 43 1 0.000075621 0.000251780 -0.000258422 44 1 -0.000900266 0.000148752 0.000624897 45 6 -0.000358989 0.000218895 -0.000368297 46 1 0.000960744 0.001151929 0.000382919 47 1 -0.000257938 -0.000103033 0.000026481 48 1 -0.000090961 -0.000146987 0.000158877 49 6 0.000009469 -0.000116761 0.000223134 50 1 -0.000461053 0.000506030 0.000846254 51 6 -0.000082394 0.000071631 0.000134081 52 1 -0.000199535 -0.000226199 0.000462425 53 1 0.000036179 0.000006489 -0.000018797 54 1 0.000096159 0.000016556 -0.000025326 55 6 0.000132756 0.000146197 0.000074911 56 1 -0.000450096 -0.000100079 -0.000073631 57 1 0.000013292 0.000051947 0.000100792 58 1 -0.000014076 0.000154018 0.000006801 59 6 0.000312486 -0.000433068 -0.001854399 60 6 0.000555101 -0.000269466 -0.000250663 61 6 0.000250406 0.000248703 0.000294623 62 1 0.000139942 -0.000080208 -0.000140728 63 6 0.000005062 -0.000047165 0.000067950 64 1 -0.000062886 0.000007574 -0.000076318 65 6 0.000171098 0.000089132 -0.000225232 66 1 0.000131059 -0.000015987 0.000022209 67 6 -0.001125976 0.000793638 -0.000390985 68 6 0.000169375 -0.000143363 0.000094419 69 1 0.000580236 -0.000217962 0.000719622 70 6 -0.000087662 -0.000120433 0.000029242 71 1 -0.000178146 0.000355656 0.000340154 72 1 -0.000015723 0.000015547 0.000054945 73 1 -0.000083141 -0.000049693 -0.000029280 74 6 0.000014694 -0.000071482 0.000118578 75 1 -0.000007836 -0.000048111 -0.000206627 76 1 -0.000101091 -0.000013765 -0.000030326 77 1 -0.000112857 0.000198452 0.000174266 78 6 -0.000319539 -0.000241128 0.000298182 79 1 0.000125978 0.000094520 -0.000022875 80 1 0.000018116 0.000085529 0.000075113 81 1 0.000118870 -0.000276220 0.000026774 82 6 0.000688541 -0.000356991 0.000184412 83 1 0.001148533 0.000086077 -0.000674144 84 6 -0.000134172 0.000053471 -0.000356718 85 1 -0.000073200 -0.000022419 -0.000039058 86 1 -0.000096005 -0.000059345 -0.000003756 87 1 -0.000081506 0.000071934 0.000061112 88 6 -0.000307648 0.000241141 0.000439881 89 6 0.000323287 -0.000276922 -0.000168100 90 1 0.000071210 0.000040131 0.000028884 91 6 0.000068066 0.000098991 -0.000069063 92 1 -0.000015930 0.000036937 0.000103871 93 6 0.000119976 -0.000117375 0.000308272 94 1 -0.000010974 0.000039867 -0.000015963 95 6 -0.000015855 -0.000166093 -0.000793281 96 6 -0.000070856 0.000036469 0.000048169 97 1 0.000828332 -0.000226813 0.001041692 98 6 0.000146354 -0.000088453 0.000041534 99 1 0.000200045 0.000268863 0.000414600 100 1 -0.000016159 0.000008768 0.000070656 101 1 -0.000065876 -0.000075072 -0.000018632 102 6 -0.000030289 0.000060669 -0.000147942 103 1 -0.000036773 -0.000005537 0.000029517 104 1 -0.000008233 -0.000024077 0.000015519 105 1 -0.000013058 -0.000011318 0.000029454 106 6 -0.000063954 -0.000339075 0.000255074 107 1 0.000212915 -0.000136270 -0.000427100 108 6 -0.000275692 0.000114909 0.000145075 109 1 0.000065828 -0.000020975 -0.000022678 110 1 0.000040249 0.000026265 0.000052491 111 1 0.000031078 -0.000060474 -0.000035222 112 6 0.000359048 -0.000011827 -0.000565059 113 1 0.000005210 0.000011716 -0.000212180 114 1 -0.000026179 0.000005468 -0.000081997 115 1 0.000442910 0.000216659 0.000677475 116 33 0.002330514 -0.001009005 -0.000841623 117 33 -0.003674282 0.002953587 0.003013043 118 6 0.001411035 -0.001730403 -0.000703209 119 50 0.000902900 -0.002807361 -0.003106382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674282 RMS 0.000546224 Leave Link 716 at Thu Oct 12 01:26:00 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 0.009553529 RMS 0.001176938 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 = .11769D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 ITU= 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00225 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 --- 0.00234 0.00245 0.00246 0.00256 0.00289 Eigenvalues --- 0.00343 0.00380 0.00402 0.00419 0.00427 Eigenvalues --- 0.00435 0.00453 0.00479 0.00629 0.01034 Eigenvalues --- 0.01234 0.01262 0.01263 0.01274 0.01281 Eigenvalues --- 0.01307 0.01320 0.01348 0.01360 0.01374 Eigenvalues --- 0.01488 0.01580 0.01782 0.01824 0.01852 Eigenvalues --- 0.01987 0.02011 0.02022 0.02034 0.02119 Eigenvalues --- 0.02122 0.02123 0.02128 0.02131 0.02137 Eigenvalues --- 0.02140 0.02141 0.02157 0.02160 0.02169 Eigenvalues --- 0.02172 0.02188 0.02189 0.02203 0.02206 Eigenvalues --- 0.03119 0.03450 0.03545 0.03594 0.03630 Eigenvalues --- 0.03654 0.03692 0.03769 0.04208 0.04654 Eigenvalues --- 0.04828 0.04831 0.04843 0.04846 0.04849 Eigenvalues --- 0.04857 0.04930 0.05182 0.05359 0.05376 Eigenvalues --- 0.05386 0.05396 0.05407 0.05410 0.05415 Eigenvalues --- 0.05426 0.05435 0.05436 0.05479 0.05480 Eigenvalues --- 0.05482 0.05483 0.05484 0.05501 0.05514 Eigenvalues --- 0.05523 0.05538 0.05550 0.05552 0.05559 Eigenvalues --- 0.05561 0.05565 0.05565 0.05565 0.05568 Eigenvalues --- 0.05568 0.05583 0.05585 0.05588 0.05593 Eigenvalues --- 0.05599 0.05601 0.05603 0.05613 0.05651 Eigenvalues --- 0.05672 0.05679 0.06571 0.07683 0.09225 Eigenvalues --- 0.10481 0.13649 0.13886 0.14141 0.14229 Eigenvalues --- 0.15795 0.15963 0.15977 0.15994 0.15998 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16014 0.16051 Eigenvalues --- 0.16390 0.16635 0.16832 0.16900 0.16963 Eigenvalues --- 0.16967 0.17009 0.17101 0.17282 0.18246 Eigenvalues --- 0.18292 0.18317 0.18361 0.18399 0.18566 Eigenvalues --- 0.18602 0.18775 0.19590 0.20616 0.22082 Eigenvalues --- 0.22084 0.22091 0.22165 0.23428 0.23449 Eigenvalues --- 0.23452 0.23470 0.24173 0.24753 0.24846 Eigenvalues --- 0.24870 0.24903 0.24904 0.24930 0.24964 Eigenvalues --- 0.24982 0.24989 0.24993 0.24995 0.24997 Eigenvalues --- 0.24999 0.28188 0.28209 0.28211 0.28278 Eigenvalues --- 0.28298 0.28323 0.28344 0.28368 0.28386 Eigenvalues --- 0.28449 0.28450 0.28468 0.28476 0.28531 Eigenvalues --- 0.28575 0.28646 0.29383 0.29514 0.29697 Eigenvalues --- 0.29810 0.29840 0.29912 0.29934 0.30118 Eigenvalues --- 0.32636 0.33567 0.33757 0.33775 0.33787 Eigenvalues --- 0.33793 0.33798 0.33805 0.33808 0.33812 Eigenvalues --- 0.33821 0.33823 0.33824 0.33826 0.33827 Eigenvalues --- 0.33830 0.33832 0.33842 0.33848 0.33849 Eigenvalues --- 0.33850 0.33862 0.33865 0.33868 0.33874 Eigenvalues --- 0.33881 0.33890 0.33894 0.33899 0.33912 Eigenvalues --- 0.33914 0.33927 0.33932 0.33934 0.33934 Eigenvalues --- 0.33945 0.33946 0.33955 0.33957 0.34032 Eigenvalues --- 0.34066 0.34087 0.34093 0.34140 0.34151 Eigenvalues --- 0.34177 0.34202 0.34211 0.34214 0.34244 Eigenvalues --- 0.34257 0.34267 0.34302 0.34380 0.34482 Eigenvalues --- 0.34766 0.34909 0.34926 0.34938 0.34942 Eigenvalues --- 0.34943 0.34982 0.34993 0.35023 0.35036 Eigenvalues --- 0.35038 0.35043 0.35077 0.35215 0.38808 Eigenvalues --- 0.39410 0.39612 0.39689 0.40110 0.40600 Eigenvalues --- 0.40609 0.42104 0.43125 0.43275 0.43327 Eigenvalues --- 0.43570 0.45332 0.45358 0.45385 0.45446 Eigenvalues --- 0.45473 0.45509 0.45622 0.45729 0.46681 Eigenvalues --- 0.46685 0.46838 0.46873 0.53961 0.62339 Eigenvalues --- 1.04226 RFO step: Lambda=-5.64530628D-03 EMin= 2.03229047D-03 Quartic linear search produced a step of -0.00833. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.198 Iteration 1 RMS(Cart)= 0.06458778 RMS(Int)= 0.00028863 Iteration 2 RMS(Cart)= 0.00108911 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000947 ITry= 1 IFail=0 DXMaxC= 2.48D-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 2.67542 0.00336 0.00001 -0.00054 -0.00053 2.67489 R2 2.67708 0.00283 0.00001 0.00003 0.00004 2.67712 R3 3.71039 0.00522 0.00004 -0.00278 -0.00273 3.70765 R4 2.65063 -0.00011 0.00000 0.00004 0.00004 2.65067 R5 2.88315 -0.00041 0.00000 -0.00067 -0.00067 2.88248 R6 2.05679 0.00012 0.00000 0.00023 0.00023 2.05702 R7 2.63168 -0.00102 0.00000 -0.00054 -0.00054 2.63114 R8 2.05790 0.00000 0.00000 -0.00001 -0.00001 2.05789 R9 2.63327 -0.00087 0.00000 -0.00034 -0.00034 2.63293 R10 2.05721 -0.00006 0.00000 0.00000 0.00000 2.05721 R11 2.64785 0.00018 0.00000 0.00072 0.00072 2.64857 R12 2.88325 -0.00153 0.00000 -0.00116 -0.00116 2.88209 R13 2.07329 -0.00143 0.00000 -0.00044 -0.00044 2.07285 R14 2.91147 -0.00011 0.00000 -0.00007 -0.00007 2.91139 R15 2.91068 -0.00020 0.00000 -0.00037 -0.00037 2.91031 R16 2.07091 -0.00093 0.00000 -0.00056 -0.00056 2.07035 R17 2.07706 0.00002 0.00000 0.00005 0.00005 2.07711 R18 2.07589 -0.00008 0.00000 -0.00002 -0.00002 2.07587 R19 2.07420 0.00005 0.00000 0.00010 0.00010 2.07430 R20 2.07617 -0.00001 0.00000 -0.00001 -0.00001 2.07616 R21 2.07538 0.00004 0.00000 0.00009 0.00009 2.07547 R22 2.07054 -0.00094 0.00000 -0.00037 -0.00037 2.07017 R23 2.91381 -0.00032 0.00000 -0.00051 -0.00051 2.91330 R24 2.91172 -0.00027 0.00000 -0.00066 -0.00066 2.91106 R25 2.07151 -0.00010 0.00000 -0.00030 -0.00030 2.07121 R26 2.07616 -0.00011 0.00000 -0.00002 -0.00002 2.07614 R27 2.07514 0.00008 0.00000 0.00029 0.00029 2.07543 R28 2.07455 0.00000 0.00000 0.00044 0.00044 2.07499 R29 2.07592 0.00003 0.00000 -0.00007 -0.00007 2.07585 R30 2.07775 0.00000 0.00000 0.00006 0.00006 2.07780 R31 2.67429 0.00674 0.00000 0.00332 0.00332 2.67761 R32 2.67832 0.00314 0.00001 0.00029 0.00030 2.67862 R33 3.73380 0.00568 0.00001 0.00466 0.00467 3.73848 R34 2.64957 0.00032 0.00000 0.00008 0.00008 2.64965 R35 2.88509 -0.00005 0.00000 0.00022 0.00022 2.88531 R36 2.05687 0.00000 0.00000 0.00023 0.00023 2.05710 R37 2.63136 -0.00154 0.00000 -0.00087 -0.00087 2.63050 R38 2.05766 0.00000 0.00000 -0.00001 -0.00001 2.05765 R39 2.63259 -0.00232 0.00000 -0.00121 -0.00121 2.63138 R40 2.05681 0.00003 0.00000 0.00026 0.00026 2.05707 R41 2.64967 -0.00043 0.00000 0.00001 0.00001 2.64968 R42 2.88233 -0.00035 0.00000 -0.00114 -0.00114 2.88119 R43 2.07075 -0.00075 0.00000 -0.00044 -0.00044 2.07031 R44 2.91571 -0.00049 0.00000 -0.00101 -0.00101 2.91470 R45 2.91252 0.00070 0.00000 0.00010 0.00010 2.91262 R46 2.07033 -0.00015 0.00000 -0.00034 -0.00034 2.06998 R47 2.07637 -0.00004 0.00000 0.00038 0.00038 2.07675 R48 2.07519 -0.00091 0.00000 -0.00032 -0.00033 2.07486 R49 2.07338 -0.00126 0.00000 -0.00093 -0.00093 2.07246 R50 2.07621 -0.00024 0.00000 0.00024 0.00024 2.07645 R51 2.07583 0.00004 0.00000 0.00012 0.00012 2.07595 R52 2.06898 -0.00108 0.00000 -0.00020 -0.00021 2.06877 R53 2.91278 0.00001 0.00000 -0.00019 -0.00019 2.91259 R54 2.91580 -0.00010 0.00000 -0.00076 -0.00076 2.91504 R55 2.06739 -0.00047 0.00000 -0.00040 -0.00040 2.06699 R56 2.07673 -0.00003 0.00000 0.00006 0.00006 2.07679 R57 2.07532 -0.00004 0.00000 -0.00021 -0.00021 2.07511 R58 2.07084 -0.00046 0.00000 -0.00025 -0.00025 2.07059 R59 2.07603 -0.00007 0.00000 -0.00001 -0.00001 2.07601 R60 2.07502 0.00006 0.00000 0.00025 0.00025 2.07527 R61 2.68497 0.00052 0.00001 -0.00136 -0.00136 2.68362 R62 2.67967 -0.00102 0.00000 0.00036 0.00035 2.68003 R63 3.77949 0.00259 -0.00003 0.00774 0.00772 3.78720 R64 2.64817 0.00027 0.00000 0.00029 0.00029 2.64846 R65 2.88696 -0.00123 0.00000 0.00017 0.00017 2.88713 R66 2.05558 0.00001 0.00000 0.00002 0.00002 2.05561 R67 2.63375 -0.00016 0.00000 -0.00035 -0.00035 2.63340 R68 2.05812 0.00000 0.00000 -0.00003 -0.00003 2.05809 R69 2.62972 -0.00026 0.00000 -0.00028 -0.00028 2.62944 R70 2.05780 0.00006 0.00000 0.00008 0.00008 2.05788 R71 2.65178 0.00027 0.00000 0.00064 0.00064 2.65241 R72 2.88293 0.00024 0.00000 0.00065 0.00065 2.88358 R73 2.06264 -0.00012 0.00000 -0.00046 -0.00046 2.06218 R74 2.91110 -0.00014 0.00000 -0.00031 -0.00031 2.91080 R75 2.91491 -0.00003 0.00000 0.00005 0.00005 2.91496 R76 2.06893 0.00043 0.00000 -0.00016 -0.00015 2.06877 R77 2.07670 -0.00004 0.00000 -0.00007 -0.00006 2.07664 R78 2.07594 0.00007 0.00000 -0.00001 -0.00001 2.07593 R79 2.07542 0.00009 0.00000 0.00034 0.00034 2.07576 R80 2.07672 0.00004 0.00000 0.00003 0.00003 2.07676 R81 2.07492 -0.00021 0.00000 -0.00001 -0.00001 2.07490 R82 2.07662 -0.00015 0.00000 -0.00010 -0.00010 2.07652 R83 2.07640 -0.00005 0.00000 -0.00007 -0.00007 2.07633 R84 2.07779 -0.00027 0.00000 0.00018 0.00017 2.07796 R85 2.91526 -0.00029 0.00000 -0.00014 -0.00014 2.91513 R86 2.07467 -0.00113 0.00000 0.00022 0.00022 2.07489 R87 2.90777 -0.00026 0.00000 -0.00019 -0.00019 2.90758 R88 2.07419 -0.00007 0.00000 -0.00010 -0.00010 2.07410 R89 2.07571 0.00001 0.00000 -0.00006 -0.00006 2.07565 R90 2.07585 -0.00006 0.00000 -0.00002 -0.00002 2.07583 R91 2.65142 0.00013 0.00000 0.00013 0.00013 2.65155 R92 2.87340 -0.00048 0.00000 -0.00098 -0.00098 2.87242 R93 2.67806 0.00037 0.00000 0.00024 0.00025 2.67831 R94 2.05666 -0.00006 0.00000 0.00015 0.00014 2.05681 R95 2.62957 -0.00058 0.00000 -0.00043 -0.00043 2.62913 R96 2.05776 0.00004 0.00000 0.00003 0.00003 2.05779 R97 2.63031 -0.00065 0.00000 -0.00061 -0.00062 2.62969 R98 2.05725 0.00000 0.00000 0.00007 0.00007 2.05732 R99 2.64924 0.00031 0.00000 0.00069 0.00069 2.64993 R100 2.89082 0.00011 0.00000 0.00024 0.00024 2.89106 R101 2.68582 0.00192 0.00001 -0.00046 -0.00045 2.68537 R102 2.07045 -0.00125 0.00000 -0.00053 -0.00053 2.06992 R103 2.91172 0.00000 0.00000 -0.00004 -0.00004 2.91168 R104 2.91273 -0.00006 0.00000 -0.00026 -0.00025 2.91247 R105 2.07011 -0.00051 0.00000 -0.00037 -0.00037 2.06974 R106 2.07715 0.00003 0.00000 0.00003 0.00003 2.07718 R107 2.07650 -0.00009 0.00000 -0.00003 -0.00003 2.07647 R108 2.07442 0.00005 0.00000 0.00007 0.00007 2.07449 R109 2.07650 -0.00003 0.00000 0.00001 0.00001 2.07651 R110 2.07530 0.00002 0.00000 0.00003 0.00003 2.07534 R111 2.07486 0.00026 0.00001 -0.00114 -0.00113 2.07373 R112 2.90875 -0.00011 0.00000 -0.00035 -0.00035 2.90840 R113 2.90484 -0.00071 0.00000 -0.00053 -0.00053 2.90431 R114 2.07283 0.00007 0.00000 0.00016 0.00016 2.07299 R115 2.07596 -0.00007 0.00000 0.00011 0.00011 2.07608 R116 2.07461 0.00001 0.00000 0.00002 0.00002 2.07463 R117 2.07247 -0.00003 0.00000 0.00010 0.00010 2.07258 R118 2.07625 -0.00008 0.00000 -0.00005 -0.00005 2.07619 R119 2.07416 -0.00075 0.00000 -0.00043 -0.00043 2.07373 R120 4.77696 0.00348 -0.00007 0.01741 0.01734 4.79430 R121 3.78628 0.00290 -0.00003 0.01017 0.01014 3.79642 R122 5.07715 0.00238 -0.00007 0.01920 0.01913 5.09628 A1 2.10910 -0.00354 -0.00001 -0.00068 -0.00069 2.10840 A2 2.11438 -0.00028 0.00002 -0.00485 -0.00485 2.10953 A3 2.05952 0.00383 -0.00002 0.00572 0.00568 2.06520 A4 2.06451 0.00147 0.00000 0.00122 0.00122 2.06573 A5 2.16066 0.00167 0.00001 -0.00018 -0.00018 2.16049 A6 2.05802 -0.00314 -0.00001 -0.00104 -0.00105 2.05697 A7 2.07680 -0.00019 0.00000 0.00009 0.00009 2.07689 A8 2.11957 0.00041 0.00000 -0.00049 -0.00049 2.11908 A9 2.08671 -0.00022 0.00000 0.00042 0.00042 2.08713 A10 2.09676 0.00010 0.00000 0.00013 0.00013 2.09689 A11 2.08821 -0.00016 0.00000 -0.00025 -0.00026 2.08796 A12 2.09821 0.00007 0.00000 0.00012 0.00012 2.09833 A13 2.09133 -0.00048 0.00000 -0.00055 -0.00055 2.09078 A14 2.11424 0.00072 0.00000 0.00068 0.00068 2.11492 A15 2.07759 -0.00024 0.00000 -0.00013 -0.00013 2.07746 A16 2.07028 0.00112 0.00001 -0.00041 -0.00040 2.06988 A17 2.14767 0.00202 -0.00001 0.00330 0.00329 2.15096 A18 2.06498 -0.00313 0.00000 -0.00287 -0.00287 2.06211 A19 1.88119 -0.00057 0.00000 -0.00151 -0.00150 1.87969 A20 1.93807 0.00081 0.00000 0.00010 0.00010 1.93818 A21 1.96054 -0.00008 0.00000 0.00017 0.00017 1.96070 A22 1.87504 0.00041 0.00000 0.00130 0.00130 1.87635 A23 1.86065 0.00034 0.00000 0.00063 0.00063 1.86128 A24 1.94348 -0.00089 0.00000 -0.00065 -0.00065 1.94283 A25 1.93497 0.00045 0.00000 0.00036 0.00036 1.93533 A26 1.92767 -0.00023 0.00000 -0.00014 -0.00014 1.92754 A27 1.92321 -0.00017 0.00000 -0.00019 -0.00019 1.92302 A28 1.89555 -0.00007 0.00000 -0.00002 -0.00002 1.89553 A29 1.89131 -0.00009 0.00000 -0.00002 -0.00002 1.89129 A30 1.89003 0.00010 0.00000 0.00001 0.00001 1.89003 A31 1.93617 0.00004 0.00000 0.00004 0.00004 1.93620 A32 1.91634 -0.00006 0.00000 0.00004 0.00004 1.91638 A33 1.94406 -0.00003 0.00000 -0.00014 -0.00013 1.94392 A34 1.89575 0.00000 0.00000 -0.00002 -0.00002 1.89573 A35 1.88896 0.00001 0.00000 0.00008 0.00008 1.88903 A36 1.88100 0.00004 0.00000 0.00001 0.00001 1.88101 A37 1.88197 -0.00006 0.00000 -0.00083 -0.00082 1.88115 A38 1.96809 -0.00015 -0.00001 0.00115 0.00114 1.96923 A39 1.93564 0.00021 0.00000 -0.00043 -0.00043 1.93521 A40 1.86801 0.00017 0.00000 0.00037 0.00037 1.86839 A41 1.87475 -0.00012 0.00000 -0.00118 -0.00117 1.87358 A42 1.93099 -0.00006 0.00000 0.00078 0.00077 1.93176 A43 1.93991 -0.00003 0.00000 -0.00014 -0.00013 1.93977 A44 1.91431 -0.00006 0.00000 -0.00008 -0.00008 1.91423 A45 1.94618 0.00008 0.00000 0.00029 0.00029 1.94647 A46 1.89346 0.00004 0.00000 -0.00012 -0.00012 1.89334 A47 1.88803 -0.00002 0.00000 -0.00001 -0.00001 1.88802 A48 1.88016 0.00000 0.00000 0.00006 0.00006 1.88022 A49 1.93545 -0.00006 0.00000 -0.00051 -0.00051 1.93494 A50 1.92838 0.00020 0.00000 0.00081 0.00080 1.92918 A51 1.92613 -0.00003 0.00000 0.00042 0.00041 1.92654 A52 1.88896 -0.00009 0.00000 -0.00072 -0.00072 1.88824 A53 1.89318 0.00003 0.00000 0.00005 0.00005 1.89323 A54 1.89052 -0.00005 0.00000 -0.00006 -0.00006 1.89046 A55 2.10998 -0.00428 -0.00001 -0.00162 -0.00162 2.10836 A56 2.07501 0.00942 -0.00001 0.00542 0.00541 2.08042 A57 2.09264 -0.00518 0.00001 -0.00343 -0.00343 2.08922 A58 2.06530 -0.00033 0.00000 -0.00064 -0.00064 2.06466 A59 2.16227 0.00955 -0.00002 0.01015 0.01012 2.17239 A60 2.05561 -0.00923 0.00002 -0.00949 -0.00948 2.04613 A61 2.07201 -0.00088 0.00000 -0.00092 -0.00092 2.07109 A62 2.11985 0.00195 0.00000 0.00116 0.00116 2.12101 A63 2.09132 -0.00106 0.00000 -0.00025 -0.00025 2.09107 A64 2.09864 0.00015 0.00000 0.00028 0.00028 2.09891 A65 2.08540 -0.00020 0.00000 -0.00037 -0.00037 2.08502 A66 2.09908 0.00005 0.00000 0.00007 0.00007 2.09915 A67 2.09136 -0.00041 0.00000 -0.00006 -0.00006 2.09130 A68 2.11896 0.00073 0.00000 0.00043 0.00043 2.11939 A69 2.07287 -0.00032 0.00000 -0.00037 -0.00037 2.07249 A70 2.06502 0.00211 0.00000 0.00087 0.00087 2.06588 A71 2.16372 0.00233 -0.00001 0.00417 0.00416 2.16788 A72 2.05445 -0.00444 0.00001 -0.00503 -0.00503 2.04943 A73 1.89699 0.00007 -0.00001 0.00264 0.00263 1.89962 A74 1.93865 -0.00058 0.00000 -0.00219 -0.00219 1.93646 A75 1.94531 0.00116 0.00000 0.00050 0.00048 1.94579 A76 1.87279 0.00108 -0.00001 0.00308 0.00307 1.87586 A77 1.87819 0.00029 0.00000 0.00079 0.00079 1.87898 A78 1.92912 -0.00196 0.00001 -0.00446 -0.00446 1.92466 A79 1.93614 0.00015 0.00000 0.00076 0.00076 1.93690 A80 1.93542 -0.00010 0.00000 -0.00048 -0.00048 1.93494 A81 1.91683 -0.00008 0.00000 -0.00065 -0.00064 1.91619 A82 1.89879 0.00006 0.00000 0.00019 0.00019 1.89899 A83 1.88738 0.00022 0.00000 0.00001 0.00001 1.88739 A84 1.88796 -0.00026 0.00000 0.00017 0.00016 1.88812 A85 1.94196 0.00134 0.00000 0.00144 0.00144 1.94340 A86 1.91993 -0.00004 0.00000 0.00025 0.00024 1.92017 A87 1.93125 -0.00051 0.00000 -0.00104 -0.00103 1.93021 A88 1.89398 -0.00059 0.00000 -0.00051 -0.00051 1.89347 A89 1.88802 -0.00038 0.00000 -0.00038 -0.00038 1.88764 A90 1.88731 0.00014 0.00000 0.00021 0.00020 1.88751 A91 1.88868 -0.00007 -0.00001 0.00143 0.00142 1.89010 A92 1.94201 0.00049 0.00001 -0.00126 -0.00125 1.94076 A93 1.94999 -0.00021 0.00000 -0.00173 -0.00173 1.94826 A94 1.89140 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1.05797 0.00011 0.00000 0.00003 0.00003 1.05799 D199 -3.06864 0.00005 0.00000 0.00008 0.00008 -3.06856 D200 1.11113 0.00004 0.00000 0.00024 0.00024 1.11137 D201 -0.97428 -0.00005 0.00000 -0.00002 -0.00001 -0.97429 D202 -0.97392 -0.00001 0.00000 -0.00054 -0.00053 -0.97446 D203 -3.06793 -0.00008 0.00001 -0.00099 -0.00098 -3.06891 D204 1.12798 -0.00010 0.00001 -0.00124 -0.00123 1.12674 D205 1.09181 0.00026 -0.00001 0.00183 0.00182 1.09363 D206 -1.00220 0.00019 0.00000 0.00138 0.00137 -1.00083 D207 -3.08948 0.00017 0.00000 0.00112 0.00112 -3.08835 D208 3.12918 -0.00006 0.00000 -0.00004 -0.00004 3.12914 D209 1.03518 -0.00013 0.00000 -0.00049 -0.00049 1.03468 D210 -1.05210 -0.00015 0.00000 -0.00074 -0.00074 -1.05284 D211 1.01853 -0.00030 0.00001 -0.00308 -0.00307 1.01547 D212 -1.01186 0.00007 0.00001 -0.00211 -0.00210 -1.01397 D213 -3.04024 0.00015 0.00000 -0.00062 -0.00062 -3.04086 D214 -1.07089 -0.00035 0.00001 -0.00321 -0.00320 -1.07408 D215 -3.10128 0.00002 0.00001 -0.00224 -0.00223 -3.10352 D216 1.15352 0.00010 0.00000 -0.00075 -0.00075 1.15278 D217 3.11461 -0.00033 0.00001 -0.00349 -0.00348 3.11113 D218 1.08421 0.00004 0.00001 -0.00252 -0.00251 1.08170 D219 -0.94416 0.00013 0.00000 -0.00103 -0.00103 -0.94519 D220 -0.90541 0.00008 -0.00001 0.00170 0.00170 -0.90371 D221 -2.99851 0.00012 0.00000 0.00174 0.00174 -2.99677 D222 1.20736 0.00016 0.00000 0.00184 0.00184 1.20920 D223 -3.08894 -0.00004 0.00000 -0.00089 -0.00089 -3.08984 D224 1.10114 0.00000 0.00000 -0.00086 -0.00085 1.10028 D225 -0.97618 0.00004 0.00000 -0.00076 -0.00075 -0.97693 D226 1.16815 -0.00010 0.00000 0.00047 0.00047 1.16862 D227 -0.92495 -0.00006 0.00000 0.00050 0.00050 -0.92445 D228 -3.00227 -0.00002 0.00000 0.00061 0.00060 -3.00166 D229 0.00839 -0.00002 -0.00001 0.00072 0.00071 0.00910 D230 3.13708 0.00003 -0.00002 0.00182 0.00180 3.13888 D231 3.13011 0.00003 0.00000 -0.00008 -0.00007 3.13004 D232 -0.02438 0.00008 0.00000 0.00102 0.00102 -0.02337 D233 -2.85119 0.00031 -0.00004 0.01074 0.01071 -2.84048 D234 -0.80982 0.00029 -0.00003 0.01018 0.01015 -0.79968 D235 1.40490 0.00042 -0.00004 0.01129 0.01125 1.41615 D236 0.31123 0.00024 -0.00005 0.01159 0.01154 0.32277 D237 2.35260 0.00022 -0.00005 0.01103 0.01098 2.36358 D238 -1.71586 0.00035 -0.00006 0.01214 0.01208 -1.70378 D239 -0.00166 -0.00009 0.00000 -0.00038 -0.00037 -0.00203 D240 -3.10335 0.00016 -0.00004 0.00918 0.00914 -3.09421 D241 3.11874 -0.00004 0.00002 -0.00127 -0.00126 3.11749 D242 0.01705 0.00020 -0.00002 0.00828 0.00826 0.02531 D243 -3.12071 -0.00011 0.00000 -0.00144 -0.00143 -3.12214 D244 0.02203 0.00000 0.00000 -0.00038 -0.00038 0.02164 D245 0.00793 -0.00006 0.00000 -0.00034 -0.00034 0.00759 D246 -3.13252 0.00005 0.00000 0.00071 0.00071 -3.13181 D247 -3.13970 -0.00016 0.00000 -0.00080 -0.00080 -3.14050 D248 0.00685 -0.00007 0.00000 -0.00094 -0.00094 0.00591 D249 0.00304 -0.00004 0.00000 0.00026 0.00025 0.00329 D250 -3.13360 0.00004 0.00000 0.00012 0.00012 -3.13348 D251 3.12699 -0.00040 -0.00001 -0.00179 -0.00180 3.12520 D252 -0.03224 0.00005 0.00000 0.00155 0.00154 -0.03069 D253 -0.00969 -0.00032 -0.00001 -0.00193 -0.00193 -0.01162 D254 3.11427 0.00014 0.00000 0.00141 0.00141 3.11568 D255 -3.02887 0.00020 0.00002 -0.00419 -0.00417 -3.03304 D256 1.19758 -0.00033 0.00002 -0.00556 -0.00554 1.19204 D257 -0.98545 0.00000 0.00002 -0.00414 -0.00412 -0.98958 D258 0.13129 -0.00024 0.00001 -0.00767 -0.00765 0.12364 D259 -1.92545 -0.00077 0.00001 -0.00903 -0.00902 -1.93447 D260 2.17471 -0.00044 0.00001 -0.00761 -0.00761 2.16710 D261 0.02925 0.00001 0.00000 -0.00089 -0.00088 0.02836 D262 3.13499 -0.00029 0.00004 -0.00950 -0.00946 3.12553 D263 -3.13125 0.00043 0.00001 0.00262 0.00263 -3.12862 D264 -0.02551 0.00013 0.00004 -0.00599 -0.00594 -0.03145 D265 1.02016 0.00025 0.00000 0.00092 0.00092 1.02108 D266 -1.08365 0.00021 0.00000 0.00091 0.00091 -1.08275 D267 3.11439 0.00026 0.00000 0.00097 0.00097 3.11536 D268 -1.04803 -0.00025 0.00000 -0.00141 -0.00141 -1.04944 D269 3.13135 -0.00029 0.00000 -0.00143 -0.00143 3.12992 D270 1.04620 -0.00023 0.00000 -0.00137 -0.00137 1.04484 D271 -3.07453 -0.00002 0.00000 -0.00053 -0.00052 -3.07505 D272 1.10484 -0.00006 0.00000 -0.00054 -0.00054 1.10430 D273 -0.98030 0.00000 0.00000 -0.00048 -0.00048 -0.98078 D274 -0.97656 0.00001 0.00000 -0.00082 -0.00082 -0.97738 D275 -3.07105 0.00000 0.00000 -0.00111 -0.00111 -3.07215 D276 1.12710 -0.00001 0.00000 -0.00111 -0.00111 1.12599 D277 1.08807 0.00001 0.00000 0.00077 0.00076 1.08883 D278 -1.00642 0.00000 0.00000 0.00048 0.00048 -1.00594 D279 -3.09146 -0.00001 0.00000 0.00048 0.00048 -3.09098 D280 3.12465 0.00000 0.00000 0.00046 0.00046 3.12511 D281 1.03016 -0.00001 0.00000 0.00017 0.00017 1.03033 D282 -1.05488 -0.00002 0.00000 0.00017 0.00017 -1.05471 D283 -0.90637 -0.00028 0.00000 0.00076 0.00076 -0.90561 D284 -2.99937 -0.00027 0.00000 0.00058 0.00058 -2.99879 D285 1.20329 -0.00028 0.00000 0.00045 0.00045 1.20374 D286 1.14635 -0.00001 0.00001 -0.00076 -0.00075 1.14560 D287 -0.94665 0.00000 0.00001 -0.00094 -0.00093 -0.94758 D288 -3.02718 -0.00002 0.00001 -0.00107 -0.00106 -3.02824 D289 -3.11861 0.00027 0.00000 -0.00019 -0.00019 -3.11880 D290 1.07158 0.00028 0.00001 -0.00037 -0.00037 1.07121 D291 -1.00895 0.00027 0.00001 -0.00050 -0.00050 -1.00945 D292 1.03424 -0.00003 0.00000 0.00068 0.00069 1.03493 D293 -1.06143 0.00000 0.00000 0.00028 0.00028 -1.06115 D294 3.12964 0.00000 0.00001 -0.00022 -0.00021 3.12942 D295 -0.99823 0.00007 -0.00001 0.00215 0.00215 -0.99608 D296 -3.09390 0.00010 0.00000 0.00174 0.00174 -3.09216 D297 1.09717 0.00011 0.00000 0.00125 0.00125 1.09841 D298 -3.00973 0.00009 0.00000 0.00147 0.00147 -3.00826 D299 1.17778 0.00012 0.00000 0.00107 0.00106 1.17885 D300 -0.91434 0.00013 0.00000 0.00057 0.00057 -0.91377 D301 -3.07194 0.00050 -0.00025 0.03280 0.03259 -3.03936 D302 -0.08634 -0.00036 0.00003 0.00797 0.00797 -0.07838 D303 -2.05549 0.00304 0.00013 0.02079 0.02089 -2.03460 D304 1.12433 0.00336 0.00009 0.02997 0.03005 1.15438 D305 -0.33816 -0.00159 0.00019 -0.00025 -0.00004 -0.33820 D306 2.84166 -0.00127 0.00016 0.00894 0.00912 2.85078 D307 -2.76248 -0.00241 0.00000 0.00662 0.00664 -2.75584 D308 1.73776 0.00288 -0.00007 0.02601 0.02592 1.76367 Item Value Threshold Converged? Maximum Force 0.009554 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.248262 0.001800 NO RMS Displacement 0.064769 0.001200 NO Predicted change in Energy=-1.047124D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 01:26:07 2017, MaxMem= 2147483648 cpu: 44.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.38D-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 6 0 -3.607427 -0.371002 -1.061212 2 6 0 -3.910786 -1.746214 -1.203960 3 6 0 -5.169448 -2.101699 -1.710813 4 1 0 -5.409228 -3.156057 -1.836210 5 6 0 -6.118229 -1.137161 -2.039590 6 1 0 -7.094584 -1.436957 -2.417413 7 6 0 -5.811852 0.212718 -1.880834 8 1 0 -6.552986 0.968964 -2.133679 9 6 0 -4.557962 0.621184 -1.406185 10 6 0 -4.296659 2.116507 -1.258633 11 1 0 -3.231734 2.248063 -1.030989 12 6 0 -5.098267 2.704850 -0.081832 13 1 0 -4.836978 2.204992 0.857407 14 1 0 -6.177180 2.585218 -0.254422 15 1 0 -4.882991 3.776736 0.025056 16 6 0 -4.567742 2.889612 -2.562716 17 1 0 -3.987461 2.470616 -3.394942 18 1 0 -4.287143 3.944173 -2.435381 19 1 0 -5.631407 2.856139 -2.834262 20 6 0 -2.945387 -2.869959 -0.840815 21 1 0 -2.101722 -2.425134 -0.301878 22 6 0 -3.575625 -3.921036 0.094457 23 1 0 -3.988034 -3.452075 0.995172 24 1 0 -2.812224 -4.649799 0.399662 25 1 0 -4.383436 -4.472341 -0.405248 26 6 0 -2.379715 -3.538731 -2.108016 27 1 0 -1.881846 -2.800647 -2.750697 28 1 0 -3.185338 -4.009892 -2.687386 29 1 0 -1.649054 -4.314690 -1.837870 30 6 0 -2.300419 1.129640 1.332578 31 6 0 -1.829654 2.449500 1.542445 32 6 0 -2.318783 3.161932 2.646607 33 1 0 -1.973692 4.182251 2.804225 34 6 0 -3.223564 2.591997 3.537788 35 1 0 -3.596461 3.166968 4.383941 36 6 0 -3.634034 1.274932 3.348549 37 1 0 -4.322428 0.815525 4.055663 38 6 0 -3.180972 0.517181 2.259251 39 6 0 -0.816583 3.158286 0.646588 40 1 0 -0.466281 2.454869 -0.116793 41 6 0 0.414179 3.612440 1.457730 42 1 0 0.905543 2.758255 1.936065 43 1 0 0.126488 4.335665 2.233563 44 1 0 1.140850 4.095689 0.791428 45 6 0 -1.450087 4.360407 -0.080845 46 1 0 -2.310553 4.052110 -0.686894 47 1 0 -0.710014 4.832925 -0.741452 48 1 0 -1.792868 5.112847 0.642438 49 6 0 -3.674692 -0.921230 2.150632 50 1 0 -3.135485 -1.408749 1.332066 51 6 0 -5.183314 -0.970584 1.838939 52 1 0 -5.415918 -0.451002 0.904949 53 1 0 -5.748888 -0.498298 2.654320 54 1 0 -5.520765 -2.011676 1.749061 55 6 0 -3.370978 -1.724844 3.431839 56 1 0 -2.313016 -1.649951 3.706946 57 1 0 -3.617244 -2.783523 3.272387 58 1 0 -3.974368 -1.363317 4.275186 59 6 0 3.337359 0.454209 -1.154033 60 6 0 3.800931 1.738078 -1.545811 61 6 0 4.887511 1.830653 -2.426145 62 1 0 5.246268 2.810734 -2.732740 63 6 0 5.529136 0.689053 -2.902595 64 1 0 6.385921 0.779861 -3.568775 65 6 0 5.064485 -0.566726 -2.524145 66 1 0 5.556496 -1.460915 -2.903926 67 6 0 3.961677 -0.710892 -1.667924 68 6 0 3.505641 -2.134849 -1.363258 69 1 0 2.596273 -2.085494 -0.762046 70 6 0 4.558159 -2.898815 -0.537928 71 1 0 4.754698 -2.389257 0.410858 72 1 0 5.500198 -2.976441 -1.098405 73 1 0 4.205083 -3.915438 -0.317484 74 6 0 3.151915 -2.905925 -2.651557 75 1 0 2.392100 -2.368794 -3.235297 76 1 0 2.757435 -3.899574 -2.397020 77 1 0 4.035079 -3.044950 -3.288955 78 6 0 1.984268 3.408982 -2.037600 79 1 0 1.244771 2.599989 -2.115930 80 1 0 2.384965 3.602811 -3.042149 81 1 0 1.468098 4.314252 -1.686607 82 6 0 3.120875 3.020633 -1.069621 83 1 0 2.650701 2.803385 -0.101476 84 6 0 4.081346 4.201644 -0.845836 85 1 0 4.919177 3.911102 -0.199093 86 1 0 3.540916 5.029630 -0.367473 87 1 0 4.492471 4.580401 -1.791448 88 6 0 2.056751 -2.163874 1.786026 89 6 0 2.672181 -2.939517 2.780225 90 1 0 2.255484 -3.915069 3.023759 91 6 0 3.808215 -2.493324 3.448051 92 1 0 4.282161 -3.117533 4.204042 93 6 0 4.329494 -1.240218 3.140688 94 1 0 5.218770 -0.883967 3.657902 95 6 0 3.731262 -0.414502 2.178032 96 6 0 4.378697 0.950839 1.938829 97 1 0 3.745422 1.521585 1.251069 98 6 0 5.761546 0.802122 1.275759 99 1 0 5.680916 0.271896 0.320795 100 1 0 6.444619 0.244147 1.931739 101 1 0 6.199800 1.791946 1.087124 102 6 0 4.467334 1.777729 3.236419 103 1 0 3.476624 1.894041 3.694758 104 1 0 4.870517 2.775897 3.016069 105 1 0 5.130365 1.301042 3.970754 106 6 0 0.822828 -2.746154 1.116067 107 1 0 0.664998 -2.183612 0.187164 108 6 0 0.973422 -4.220229 0.699985 109 1 0 1.882535 -4.367358 0.103971 110 1 0 0.105471 -4.522497 0.098120 111 1 0 1.022404 -4.885760 1.571729 112 6 0 -0.430410 -2.531278 1.979356 113 1 0 -0.606766 -1.463882 2.159484 114 1 0 -0.310560 -3.031965 2.949939 115 1 0 -1.318382 -2.943258 1.483369 116 33 0 -1.867553 0.208924 -0.364081 117 33 0 1.814974 0.405642 0.148429 118 6 0 2.589115 -0.887217 1.477043 119 50 0 0.129282 -0.643009 -1.676864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0730032 0.0397534 0.0371996 Leave Link 202 at Thu Oct 12 01:26:08 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9494.0713379732 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= -0.3445657694 Hartrees. Nuclear repulsion after empirical dispersion term = 9493.7267722038 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 01:26:08 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133093 LenP2D= 277386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.70D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.8254733347 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1484 1484 1485 1485 1485 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 01:31:30 2017, MaxMem= 2147483648 cpu: 2566.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 01:31:30 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000694 -0.001326 -0.004023 Ang= -0.49 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.77878463653 Leave Link 401 at Thu Oct 12 01:31:57 2017, MaxMem= 2147483648 cpu: 209.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63672376440 DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63672376440 IErMin= 1 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-03 BMatP= 5.39D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.00D-05 MaxDP=6.52D-03 OVMax= 1.47D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.00D-05 CP: 1.00D+00 E= -6346.64532600421 Delta-E= -0.008602239810 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64532600421 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 5.39D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.281D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.280D-01 0.972D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.63D-05 MaxDP=8.63D-03 DE=-8.60D-03 OVMax= 2.28D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.55D-05 CP: 1.00D+00 9.12D-01 E= -6346.64399370940 Delta-E= 0.001332294820 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64532600421 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 1.32D-04 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: 0.127D-02 0.754D+00 0.245D+00 Coeff-En: 0.000D+00 0.834D+00 0.166D+00 Coeff: 0.363D-03 0.811D+00 0.189D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=6.03D-03 DE= 1.33D-03 OVMax= 1.66D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 9.45D-01 5.03D-01 E= -6346.64542822214 Delta-E= -0.001434512742 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64542822214 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.132D-02 0.493D+00 0.879D-01 0.420D+00 Coeff-En: 0.000D+00 0.333D+00 0.000D+00 0.667D+00 Coeff: -0.131D-02 0.493D+00 0.878D-01 0.420D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.38D-03 DE=-1.43D-03 OVMax= 2.19D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 9.68D-01 3.34D-01 4.94D-01 E= -6346.64548973268 Delta-E= -0.000061510538 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64548973268 IErMin= 5 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 5.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.295D+00 0.368D-01 0.338D+00 0.331D+00 Coeff: -0.113D-02 0.295D+00 0.368D-01 0.338D+00 0.331D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=5.52D-04 DE=-6.15D-05 OVMax= 1.59D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64730471538 Delta-E= -0.001814982708 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64730471538 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-06 BMatP= 9.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=5.52D-04 DE=-1.81D-03 OVMax= 1.78D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -6346.64730597429 Delta-E= -0.000001258906 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64730597429 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 5.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 9.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D+00 0.547D+00 Coeff: 0.453D+00 0.547D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.29D-03 DE=-1.26D-06 OVMax= 3.29D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.39D-06 CP: 1.00D+00 9.83D-01 E= -6346.64729181016 Delta-E= 0.000014164134 Rises=F Damp=F DIIS: error= 8.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64730597429 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-01 0.593D+00 0.370D+00 Coeff: 0.369D-01 0.593D+00 0.370D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=1.03D-03 DE= 1.42D-05 OVMax= 2.86D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.01D+00 3.03D-01 E= -6346.64731299466 Delta-E= -0.000021184509 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64731299466 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.429D+00 0.295D+00 0.280D+00 Coeff: -0.407D-02 0.429D+00 0.295D+00 0.280D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.76D-04 DE=-2.12D-05 OVMax= 8.30D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.01D+00 4.13D-01 6.18D-01 E= -6346.64731500660 Delta-E= -0.000002011937 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64731500660 IErMin= 5 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-02 0.259D+00 0.184D+00 0.216D+00 0.348D+00 Coeff: -0.612D-02 0.259D+00 0.184D+00 0.216D+00 0.348D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=6.51D-05 DE=-2.01D-06 OVMax= 1.60D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.01D+00 4.01D-01 5.43D-01 5.22D-01 E= -6346.64731515138 Delta-E= -0.000000144773 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64731515138 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.115D+00 0.831D-01 0.105D+00 0.231D+00 0.470D+00 Coeff: -0.366D-02 0.115D+00 0.831D-01 0.105D+00 0.231D+00 0.470D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.35D-05 DE=-1.45D-07 OVMax= 4.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.75D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.29D-01 5.52D-01 CP: 7.32D-01 E= -6346.64731515949 Delta-E= -0.000000008116 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64731515949 IErMin= 7 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 8.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.408D-01 0.301D-01 0.410D-01 0.110D+00 0.310D+00 Coeff-Com: 0.469D+00 Coeff: -0.152D-02 0.408D-01 0.301D-01 0.410D-01 0.110D+00 0.310D+00 Coeff: 0.469D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=4.90D-06 DE=-8.12D-09 OVMax= 1.39D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.24D-01 5.32D-01 CP: 7.64D-01 8.04D-01 E= -6346.64731515989 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64731515989 IErMin= 8 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-03 0.136D-01 0.102D-01 0.151D-01 0.476D-01 0.156D+00 Coeff-Com: 0.354D+00 0.404D+00 Coeff: -0.592D-03 0.136D-01 0.102D-01 0.151D-01 0.476D-01 0.156D+00 Coeff: 0.354D+00 0.404D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.83D-06 DE=-3.95D-10 OVMax= 6.08D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.01D+00 4.00D-01 5.26D-01 5.36D-01 CP: 7.47D-01 8.17D-01 6.73D-01 E= -6346.64731516100 Delta-E= -0.000000001111 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64731516100 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.322D-02 0.249D-02 0.413D-02 0.160D-01 0.593D-01 Coeff-Com: 0.169D+00 0.278D+00 0.468D+00 Coeff: -0.189D-03 0.322D-02 0.249D-02 0.413D-02 0.160D-01 0.593D-01 Coeff: 0.169D+00 0.278D+00 0.468D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.83D-09 MaxDP=8.10D-07 DE=-1.11D-09 OVMax= 1.54D-06 SCF Done: E(RB97D) = -6346.64731516 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0026 KE= 6.330043322224D+03 PE=-3.402937844101D+04 EE= 1.185896103142D+04 Leave Link 502 at Thu Oct 12 01:38:50 2017, MaxMem= 2147483648 cpu: 3285.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133093 LenP2D= 277386. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 01:38:54 2017, MaxMem= 2147483648 cpu: 31.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 01:38:54 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 01:40:01 2017, MaxMem= 2147483648 cpu: 535.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.03431571D-01-1.91434573D-01 1.37416135D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003193 0.002125770 0.000261706 2 6 -0.001024218 -0.001130794 -0.001318592 3 6 -0.000024007 -0.000507733 0.000277033 4 1 -0.000130832 -0.000041737 0.000176808 5 6 0.000090783 0.000028330 -0.000032684 6 1 -0.000008948 0.000025149 -0.000045356 7 6 -0.000135366 0.000266771 0.000014931 8 1 -0.000024565 -0.000094180 0.000016370 9 6 -0.001345223 -0.000169619 -0.000467976 10 6 0.000137722 -0.000372962 0.000115962 11 1 -0.000952206 -0.000725180 -0.000265783 12 6 0.000034136 -0.000046726 0.000180212 13 1 -0.000021359 0.000150093 -0.000061450 14 1 0.000054936 0.000020432 -0.000105501 15 1 0.000041736 -0.000030568 -0.000043180 16 6 -0.000125024 -0.000151865 0.000005374 17 1 0.000023231 0.000031779 -0.000013493 18 1 0.000000720 -0.000006342 0.000009368 19 1 -0.000041560 -0.000068883 -0.000034997 20 6 -0.000601045 -0.001028744 -0.000463835 21 1 -0.001232912 -0.000073850 -0.001938908 22 6 -0.000123429 -0.000104958 -0.000459354 23 1 0.000173437 -0.000191666 -0.000246944 24 1 -0.000042362 0.000084953 -0.000076510 25 1 0.000057667 0.000035174 0.000023068 26 6 0.000023834 0.000019445 0.000275636 27 1 -0.000011933 -0.000157136 0.000072591 28 1 0.000025234 0.000071260 -0.000140967 29 1 -0.000042059 -0.000001895 0.000024433 30 6 0.000713978 0.000254075 -0.000273914 31 6 0.000469037 -0.000091273 0.000798274 32 6 0.000156373 0.000056582 0.000152131 33 1 -0.000417358 -0.000160625 0.000093420 34 6 -0.000125091 -0.000198352 0.000064458 35 1 -0.000022051 -0.000007587 0.000041078 36 6 -0.000337269 0.000468265 0.000069000 37 1 0.000097156 0.000089069 0.000029639 38 6 0.000031962 0.000005434 0.000005623 39 6 0.000306599 0.000266912 0.000302916 40 1 0.000082068 0.000160367 0.000393645 41 6 0.000113450 0.000821311 -0.000212610 42 1 0.000041859 -0.000461255 0.000138809 43 1 0.000472393 0.000071975 -0.000499042 44 1 -0.000473395 0.000036241 0.000335699 45 6 -0.000459386 0.000288078 -0.000442731 46 1 0.000671911 0.000862402 0.000266328 47 1 -0.000260413 -0.000157972 0.000083871 48 1 -0.000026655 -0.000126082 0.000046516 49 6 0.000099765 -0.000204645 -0.000089404 50 1 -0.000605283 0.000637897 0.001563151 51 6 -0.000073448 0.000051732 0.000206425 52 1 -0.000197607 -0.000064671 -0.000020063 53 1 0.000079643 -0.000013913 -0.000098307 54 1 0.000045092 0.000095608 -0.000051586 55 6 0.000052243 -0.000032659 0.000293759 56 1 -0.000487885 -0.000124970 0.000033529 57 1 0.000002680 0.000068562 0.000083110 58 1 0.000098897 0.000036814 -0.000051485 59 6 0.000195448 -0.000131253 -0.000624681 60 6 0.000804507 0.000250822 -0.000415451 61 6 0.000268049 0.000440521 0.000392695 62 1 0.000116486 -0.000079455 -0.000120957 63 6 0.000111448 -0.000047303 0.000038264 64 1 -0.000066186 -0.000001195 -0.000122516 65 6 0.000104773 0.000213629 -0.000058055 66 1 0.000111531 0.000021487 -0.000012200 67 6 -0.000400228 0.000696660 -0.000324431 68 6 -0.000485530 0.000167453 0.000116131 69 1 0.000911775 -0.000027846 -0.000022117 70 6 0.000000956 -0.000057315 -0.000054878 71 1 -0.000208613 0.000357668 0.000446940 72 1 0.000002330 -0.000050089 0.000097238 73 1 -0.000071700 -0.000038614 -0.000022263 74 6 -0.000054471 -0.000088487 0.000076462 75 1 0.000055323 -0.000032877 -0.000158773 76 1 -0.000095595 0.000009150 -0.000011931 77 1 -0.000147293 0.000148813 0.000180802 78 6 -0.000240921 -0.000088521 0.000205169 79 1 0.000070292 0.000098539 0.000052778 80 1 0.000101896 0.000096264 0.000048842 81 1 0.000163734 -0.000407108 -0.000022445 82 6 0.000519586 -0.000305162 0.000229553 83 1 0.000687644 0.000507105 -0.000513679 84 6 -0.000198560 0.000041844 -0.000469343 85 1 -0.000004122 -0.000002666 -0.000018654 86 1 -0.000097851 -0.000051239 -0.000004287 87 1 -0.000043812 0.000093389 0.000063697 88 6 -0.000110059 0.000099967 0.001177324 89 6 0.000304018 -0.000223573 -0.000299366 90 1 0.000214178 0.000149368 0.000117290 91 6 0.000094844 0.000020870 0.000151346 92 1 -0.000019124 0.000026904 0.000094995 93 6 0.000253952 -0.000128648 0.000114812 94 1 -0.000006264 0.000002274 -0.000070434 95 6 0.000051639 -0.000303184 -0.000490806 96 6 -0.000303821 -0.000064758 -0.000268728 97 1 0.000719589 -0.000340984 0.000531863 98 6 0.000056044 -0.000004626 0.000095809 99 1 -0.000032920 0.000029428 -0.000117121 100 1 -0.000034674 0.000024237 0.000007936 101 1 -0.000045992 -0.000058026 -0.000054892 102 6 0.000008626 0.000181328 -0.000014661 103 1 -0.000017255 -0.000012140 0.000017925 104 1 -0.000007614 -0.000044980 -0.000018664 105 1 -0.000063285 0.000009841 0.000011690 106 6 -0.000387856 -0.000432079 0.000458028 107 1 -0.000017157 0.000308158 -0.001032786 108 6 -0.000338052 0.000021418 -0.000068324 109 1 -0.000067064 0.000027951 0.000068040 110 1 0.000086293 0.000054542 0.000082395 111 1 -0.000083154 -0.000045375 -0.000114125 112 6 0.000512290 -0.000027851 -0.000162949 113 1 0.000197037 -0.000076058 -0.000214411 114 1 -0.000004885 0.000112333 -0.000078635 115 1 0.001049017 -0.000169368 0.001866152 116 33 0.003018990 0.000162739 -0.001111970 117 33 -0.002543892 0.001094706 0.002459992 118 6 0.000200276 -0.000972607 -0.000389527 119 50 0.000382920 -0.001737660 -0.000720312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018990 RMS 0.000461429 Leave Link 716 at Thu Oct 12 01:40:01 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 0.007396649 RMS 0.001113324 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 = .11133D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 DE= -3.27D-04 DEPred=-1.05D-03 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.20D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00225 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 0.00231 Eigenvalues --- 0.00234 0.00245 0.00256 0.00285 0.00291 Eigenvalues --- 0.00364 0.00389 0.00408 0.00423 0.00434 Eigenvalues --- 0.00452 0.00472 0.00532 0.00648 0.01143 Eigenvalues --- 0.01257 0.01262 0.01270 0.01275 0.01289 Eigenvalues --- 0.01300 0.01327 0.01359 0.01363 0.01399 Eigenvalues --- 0.01448 0.01763 0.01774 0.01822 0.01973 Eigenvalues --- 0.01992 0.02012 0.02023 0.02118 0.02122 Eigenvalues --- 0.02123 0.02126 0.02131 0.02136 0.02140 Eigenvalues --- 0.02141 0.02155 0.02160 0.02168 0.02172 Eigenvalues --- 0.02188 0.02189 0.02203 0.02206 0.02340 Eigenvalues --- 0.03367 0.03527 0.03596 0.03636 0.03645 Eigenvalues --- 0.03684 0.03733 0.03930 0.04511 0.04810 Eigenvalues --- 0.04824 0.04829 0.04845 0.04849 0.04855 Eigenvalues --- 0.04894 0.04986 0.05265 0.05360 0.05375 Eigenvalues --- 0.05386 0.05403 0.05407 0.05412 0.05414 Eigenvalues --- 0.05424 0.05428 0.05437 0.05474 0.05480 Eigenvalues --- 0.05482 0.05484 0.05484 0.05501 0.05512 Eigenvalues --- 0.05519 0.05532 0.05535 0.05545 0.05557 Eigenvalues --- 0.05560 0.05565 0.05565 0.05566 0.05568 Eigenvalues --- 0.05568 0.05579 0.05580 0.05584 0.05595 Eigenvalues --- 0.05599 0.05601 0.05602 0.05642 0.05657 Eigenvalues --- 0.05679 0.05772 0.06610 0.07453 0.09607 Eigenvalues --- 0.10569 0.13206 0.13828 0.14211 0.14403 Eigenvalues --- 0.15445 0.15953 0.15967 0.15993 0.15998 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 0.16000 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 0.16007 0.16012 0.16029 0.16035 Eigenvalues --- 0.16097 0.16666 0.16714 0.16875 0.16902 Eigenvalues --- 0.16960 0.16988 0.17010 0.17749 0.18010 Eigenvalues --- 0.18271 0.18299 0.18366 0.18378 0.18478 Eigenvalues --- 0.18622 0.18807 0.19682 0.21002 0.22083 Eigenvalues --- 0.22091 0.22097 0.22124 0.22923 0.23447 Eigenvalues --- 0.23462 0.23480 0.23507 0.24820 0.24852 Eigenvalues --- 0.24885 0.24900 0.24918 0.24958 0.24968 Eigenvalues --- 0.24987 0.24990 0.24995 0.24997 0.24999 Eigenvalues --- 0.25672 0.28190 0.28207 0.28239 0.28276 Eigenvalues --- 0.28299 0.28323 0.28345 0.28368 0.28388 Eigenvalues --- 0.28450 0.28460 0.28475 0.28476 0.28574 Eigenvalues --- 0.28645 0.28889 0.29510 0.29617 0.29701 Eigenvalues --- 0.29797 0.29875 0.29891 0.29963 0.30283 Eigenvalues --- 0.32394 0.33609 0.33757 0.33775 0.33787 Eigenvalues --- 0.33793 0.33797 0.33808 0.33812 0.33820 Eigenvalues --- 0.33822 0.33824 0.33824 0.33826 0.33827 Eigenvalues --- 0.33831 0.33832 0.33842 0.33849 0.33849 Eigenvalues --- 0.33850 0.33862 0.33866 0.33876 0.33880 Eigenvalues --- 0.33881 0.33892 0.33899 0.33909 0.33913 Eigenvalues --- 0.33923 0.33930 0.33934 0.33934 0.33942 Eigenvalues --- 0.33945 0.33947 0.33956 0.33981 0.34032 Eigenvalues --- 0.34065 0.34088 0.34097 0.34148 0.34169 Eigenvalues --- 0.34177 0.34201 0.34212 0.34213 0.34234 Eigenvalues --- 0.34261 0.34269 0.34292 0.34355 0.34505 Eigenvalues --- 0.34747 0.34909 0.34926 0.34938 0.34942 Eigenvalues --- 0.34943 0.34982 0.34993 0.35016 0.35024 Eigenvalues --- 0.35038 0.35043 0.35077 0.35417 0.37986 Eigenvalues --- 0.39112 0.39602 0.39871 0.40111 0.40247 Eigenvalues --- 0.40613 0.41471 0.43147 0.43230 0.43330 Eigenvalues --- 0.43440 0.45339 0.45356 0.45396 0.45446 Eigenvalues --- 0.45480 0.45519 0.45623 0.45664 0.46680 Eigenvalues --- 0.46685 0.46838 0.46874 0.63890 0.81456 Eigenvalues --- 1.31444 RFO step: Lambda=-4.86344755D-03 EMin= 1.48722077D-03 Quartic linear search produced a step of -0.29355. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.177 Iteration 1 RMS(Cart)= 0.06203593 RMS(Int)= 0.00026409 Iteration 2 RMS(Cart)= 0.00097519 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000383 ITry= 1 IFail=0 DXMaxC= 2.64D-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 2.67489 0.00502 0.00016 -0.00005 0.00011 2.67500 R2 2.67712 0.00174 -0.00001 0.00008 0.00007 2.67719 R3 3.70765 0.00680 0.00080 -0.00123 -0.00043 3.70723 R4 2.65067 0.00020 -0.00001 0.00012 0.00011 2.65078 R5 2.88248 -0.00079 0.00020 -0.00093 -0.00073 2.88175 R6 2.05702 0.00004 -0.00007 0.00022 0.00015 2.05717 R7 2.63114 -0.00085 0.00016 -0.00060 -0.00045 2.63070 R8 2.05789 0.00002 0.00000 -0.00001 0.00000 2.05789 R9 2.63293 -0.00103 0.00010 -0.00046 -0.00036 2.63257 R10 2.05721 -0.00005 0.00000 -0.00001 -0.00001 2.05721 R11 2.64857 -0.00011 -0.00021 0.00067 0.00046 2.64903 R12 2.88209 -0.00136 0.00034 -0.00117 -0.00083 2.88126 R13 2.07285 -0.00107 0.00013 -0.00047 -0.00034 2.07251 R14 2.91139 -0.00004 0.00002 -0.00006 -0.00004 2.91135 R15 2.91031 -0.00006 0.00011 -0.00035 -0.00024 2.91007 R16 2.07035 -0.00013 0.00016 -0.00049 -0.00033 2.07002 R17 2.07711 -0.00004 -0.00001 0.00004 0.00003 2.07714 R18 2.07587 -0.00003 0.00001 -0.00001 -0.00001 2.07586 R19 2.07430 0.00001 -0.00003 0.00009 0.00007 2.07437 R20 2.07616 -0.00001 0.00000 -0.00001 0.00000 2.07616 R21 2.07547 0.00005 -0.00003 0.00011 0.00008 2.07555 R22 2.07017 -0.00196 0.00011 -0.00066 -0.00055 2.06962 R23 2.91330 -0.00035 0.00015 -0.00058 -0.00043 2.91287 R24 2.91106 -0.00016 0.00019 -0.00065 -0.00046 2.91061 R25 2.07121 -0.00035 0.00009 -0.00018 -0.00010 2.07111 R26 2.07614 -0.00010 0.00001 -0.00004 -0.00003 2.07611 R27 2.07543 -0.00007 -0.00009 0.00027 0.00019 2.07562 R28 2.07499 -0.00015 -0.00013 0.00040 0.00027 2.07526 R29 2.07585 0.00003 0.00002 -0.00006 -0.00004 2.07581 R30 2.07780 -0.00002 -0.00002 0.00006 0.00004 2.07784 R31 2.67761 0.00298 -0.00097 0.00264 0.00167 2.67928 R32 2.67862 0.00277 -0.00009 -0.00023 -0.00032 2.67830 R33 3.73848 0.00398 -0.00137 0.00302 0.00164 3.74012 R34 2.64965 0.00034 -0.00002 0.00021 0.00018 2.64983 R35 2.88531 0.00090 -0.00007 0.00060 0.00053 2.88585 R36 2.05710 -0.00027 -0.00007 0.00016 0.00009 2.05719 R37 2.63050 -0.00094 0.00025 -0.00063 -0.00037 2.63012 R38 2.05765 0.00004 0.00000 0.00000 0.00000 2.05765 R39 2.63138 -0.00130 0.00036 -0.00101 -0.00065 2.63072 R40 2.05707 -0.00008 -0.00008 0.00022 0.00014 2.05721 R41 2.64968 0.00032 0.00000 0.00013 0.00012 2.64980 R42 2.88119 -0.00026 0.00033 -0.00087 -0.00054 2.88065 R43 2.07031 -0.00035 0.00013 -0.00038 -0.00025 2.07006 R44 2.91470 0.00012 0.00030 -0.00084 -0.00054 2.91416 R45 2.91262 0.00073 -0.00003 0.00017 0.00014 2.91276 R46 2.06998 0.00044 0.00010 -0.00015 -0.00005 2.06993 R47 2.07675 -0.00044 -0.00011 0.00024 0.00012 2.07688 R48 2.07486 -0.00050 0.00010 -0.00033 -0.00023 2.07463 R49 2.07246 -0.00091 0.00027 -0.00087 -0.00060 2.07186 R50 2.07645 -0.00030 -0.00007 0.00021 0.00014 2.07659 R51 2.07595 -0.00004 -0.00004 0.00008 0.00005 2.07600 R52 2.06877 -0.00175 0.00006 -0.00024 -0.00018 2.06859 R53 2.91259 0.00013 0.00006 -0.00018 -0.00013 2.91246 R54 2.91504 0.00027 0.00022 -0.00064 -0.00042 2.91462 R55 2.06699 0.00002 0.00012 -0.00027 -0.00016 2.06683 R56 2.07679 -0.00012 -0.00002 0.00003 0.00001 2.07680 R57 2.07511 -0.00010 0.00006 -0.00016 -0.00010 2.07501 R58 2.07059 -0.00047 0.00007 -0.00015 -0.00007 2.07051 R59 2.07601 -0.00008 0.00000 -0.00001 -0.00001 2.07600 R60 2.07527 -0.00009 -0.00007 0.00020 0.00013 2.07540 R61 2.68362 0.00162 0.00040 -0.00113 -0.00073 2.68289 R62 2.68003 -0.00108 -0.00010 -0.00052 -0.00062 2.67940 R63 3.78720 0.00235 -0.00227 0.00669 0.00442 3.79162 R64 2.64846 0.00023 -0.00008 0.00039 0.00030 2.64876 R65 2.88713 -0.00055 -0.00005 0.00026 0.00021 2.88734 R66 2.05561 0.00000 -0.00001 0.00002 0.00002 2.05562 R67 2.63340 -0.00015 0.00010 -0.00016 -0.00006 2.63334 R68 2.05809 0.00002 0.00001 -0.00003 -0.00002 2.05807 R69 2.62944 -0.00021 0.00008 -0.00019 -0.00010 2.62934 R70 2.05788 0.00004 -0.00002 0.00008 0.00006 2.05794 R71 2.65241 0.00026 -0.00019 0.00060 0.00042 2.65283 R72 2.88358 -0.00026 -0.00019 0.00066 0.00047 2.88405 R73 2.06218 -0.00078 0.00013 -0.00019 -0.00006 2.06212 R74 2.91080 -0.00005 0.00009 -0.00031 -0.00022 2.91058 R75 2.91496 -0.00004 -0.00001 0.00005 0.00004 2.91499 R76 2.06877 0.00052 0.00005 0.00004 0.00008 2.06886 R77 2.07664 -0.00004 0.00002 -0.00007 -0.00005 2.07658 R78 2.07593 0.00005 0.00000 0.00003 0.00004 2.07597 R79 2.07576 0.00003 -0.00010 0.00033 0.00023 2.07599 R80 2.07676 0.00002 -0.00001 0.00004 0.00003 2.07678 R81 2.07490 -0.00024 0.00000 -0.00007 -0.00006 2.07484 R82 2.07652 -0.00013 0.00003 -0.00010 -0.00007 2.07644 R83 2.07633 0.00001 0.00002 -0.00007 -0.00005 2.07629 R84 2.07796 -0.00041 -0.00005 0.00012 0.00007 2.07803 R85 2.91513 -0.00032 0.00004 -0.00019 -0.00015 2.91498 R86 2.07489 -0.00086 -0.00006 0.00010 0.00004 2.07492 R87 2.90758 -0.00022 0.00006 -0.00022 -0.00016 2.90742 R88 2.07410 -0.00002 0.00003 -0.00010 -0.00007 2.07403 R89 2.07565 0.00001 0.00002 -0.00006 -0.00004 2.07561 R90 2.07583 -0.00004 0.00001 -0.00002 -0.00001 2.07582 R91 2.65155 0.00064 -0.00004 0.00023 0.00020 2.65175 R92 2.87242 -0.00105 0.00029 -0.00084 -0.00055 2.87187 R93 2.67831 0.00106 -0.00007 -0.00005 -0.00012 2.67819 R94 2.05681 -0.00020 -0.00004 0.00010 0.00005 2.05686 R95 2.62913 -0.00055 0.00013 -0.00038 -0.00026 2.62888 R96 2.05779 0.00004 -0.00001 0.00004 0.00003 2.05782 R97 2.62969 -0.00108 0.00018 -0.00060 -0.00042 2.62928 R98 2.05732 -0.00004 -0.00002 0.00006 0.00004 2.05736 R99 2.64993 -0.00014 -0.00020 0.00069 0.00049 2.65042 R100 2.89106 -0.00015 -0.00007 0.00025 0.00018 2.89124 R101 2.68537 0.00084 0.00013 -0.00050 -0.00036 2.68501 R102 2.06992 -0.00092 0.00015 -0.00063 -0.00047 2.06945 R103 2.91168 -0.00002 0.00001 -0.00003 -0.00001 2.91167 R104 2.91247 0.00006 0.00007 -0.00022 -0.00015 2.91233 R105 2.06974 0.00009 0.00011 -0.00031 -0.00020 2.06954 R106 2.07718 -0.00003 -0.00001 0.00003 0.00002 2.07720 R107 2.07647 -0.00006 0.00001 -0.00004 -0.00003 2.07644 R108 2.07449 0.00002 -0.00002 0.00008 0.00006 2.07455 R109 2.07651 -0.00004 0.00000 0.00001 0.00000 2.07651 R110 2.07534 -0.00003 -0.00001 0.00002 0.00001 2.07535 R111 2.07373 0.00103 0.00033 -0.00088 -0.00055 2.07318 R112 2.90840 -0.00009 0.00010 -0.00031 -0.00021 2.90819 R113 2.90431 -0.00070 0.00016 -0.00013 0.00003 2.90434 R114 2.07299 -0.00009 -0.00005 0.00020 0.00015 2.07315 R115 2.07608 -0.00013 -0.00003 0.00010 0.00007 2.07614 R116 2.07463 -0.00007 -0.00001 -0.00001 -0.00001 2.07462 R117 2.07258 -0.00015 -0.00003 0.00014 0.00011 2.07269 R118 2.07619 -0.00012 0.00002 -0.00005 -0.00003 2.07616 R119 2.07373 -0.00166 0.00013 -0.00054 -0.00042 2.07332 R120 4.79430 0.00088 -0.00509 0.01580 0.01071 4.80501 R121 3.79642 0.00293 -0.00298 0.00968 0.00671 3.80312 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-0.00053 -0.00029 -3.14079 D248 0.00591 -0.00020 0.00028 -0.00095 -0.00067 0.00524 D249 0.00329 0.00018 -0.00007 0.00073 0.00065 0.00395 D250 -3.13348 -0.00002 -0.00003 0.00031 0.00027 -3.13321 D251 3.12520 0.00041 0.00053 -0.00031 0.00022 3.12541 D252 -0.03069 0.00008 -0.00045 0.00127 0.00082 -0.02988 D253 -0.01162 0.00021 0.00057 -0.00073 -0.00016 -0.01178 D254 3.11568 -0.00012 -0.00041 0.00085 0.00044 3.11611 D255 -3.03304 -0.00024 0.00123 -0.00408 -0.00286 -3.03590 D256 1.19204 -0.00014 0.00163 -0.00513 -0.00350 1.18853 D257 -0.98958 -0.00026 0.00121 -0.00401 -0.00280 -0.99237 D258 0.12364 0.00009 0.00225 -0.00571 -0.00347 0.12017 D259 -1.93447 0.00019 0.00265 -0.00676 -0.00411 -1.93859 D260 2.16710 0.00008 0.00223 -0.00564 -0.00341 2.16369 D261 0.02836 0.00022 0.00026 -0.00047 -0.00021 0.02816 D262 3.12553 0.00099 0.00278 -0.00672 -0.00394 3.12158 D263 -3.12862 -0.00014 -0.00077 0.00117 0.00040 -3.12822 D264 -0.03145 0.00062 0.00174 -0.00508 -0.00334 -0.03479 D265 1.02108 0.00002 -0.00027 0.00098 0.00071 1.02179 D266 -1.08275 -0.00002 -0.00027 0.00092 0.00065 -1.08209 D267 3.11536 -0.00004 -0.00028 0.00093 0.00065 3.11600 D268 -1.04944 -0.00001 0.00041 -0.00113 -0.00072 -1.05016 D269 3.12992 -0.00004 0.00042 -0.00119 -0.00077 3.12915 D270 1.04484 -0.00007 0.00040 -0.00118 -0.00078 1.04406 D271 -3.07505 0.00009 0.00015 -0.00017 -0.00002 -3.07508 D272 1.10430 0.00005 0.00016 -0.00023 -0.00007 1.10423 D273 -0.98078 0.00003 0.00014 -0.00022 -0.00008 -0.98086 D274 -0.97738 -0.00005 0.00024 -0.00076 -0.00052 -0.97790 D275 -3.07215 -0.00005 0.00032 -0.00104 -0.00071 -3.07287 D276 1.12599 -0.00007 0.00032 -0.00107 -0.00074 1.12525 D277 1.08883 0.00006 -0.00022 0.00079 0.00057 1.08940 D278 -1.00594 0.00007 -0.00014 0.00052 0.00038 -1.00556 D279 -3.09098 0.00005 -0.00014 0.00049 0.00035 -3.09063 D280 3.12511 -0.00002 -0.00014 0.00027 0.00014 3.12525 D281 1.03033 -0.00002 -0.00005 0.00000 -0.00005 1.03028 D282 -1.05471 -0.00004 -0.00005 -0.00003 -0.00008 -1.05479 D283 -0.90561 -0.00123 -0.00022 0.00055 0.00033 -0.90528 D284 -2.99879 -0.00120 -0.00017 0.00043 0.00026 -2.99853 D285 1.20374 -0.00118 -0.00013 0.00029 0.00015 1.20389 D286 1.14560 0.00001 0.00022 -0.00049 -0.00027 1.14533 D287 -0.94758 0.00004 0.00027 -0.00061 -0.00034 -0.94792 D288 -3.02824 0.00006 0.00031 -0.00076 -0.00044 -3.02869 D289 -3.11880 0.00120 0.00006 0.00086 0.00091 -3.11788 D290 1.07121 0.00123 0.00011 0.00073 0.00084 1.07205 D291 -1.00945 0.00125 0.00015 0.00059 0.00074 -1.00871 D292 1.03493 -0.00009 -0.00020 0.00268 0.00248 1.03741 D293 -1.06115 0.00018 -0.00008 0.00259 0.00251 -1.05864 D294 3.12942 0.00044 0.00006 0.00226 0.00232 3.13175 D295 -0.99608 0.00001 -0.00063 0.00392 0.00329 -0.99279 D296 -3.09216 0.00028 -0.00051 0.00383 0.00332 -3.08884 D297 1.09841 0.00054 -0.00037 0.00350 0.00313 1.10155 D298 -3.00826 0.00008 -0.00043 0.00288 0.00245 -3.00582 D299 1.17885 0.00035 -0.00031 0.00278 0.00247 1.18132 D300 -0.91377 0.00061 -0.00017 0.00245 0.00229 -0.91148 D301 -3.03936 -0.00714 -0.00957 -0.03149 -0.04108 -3.08043 D302 -0.07838 -0.00437 -0.00234 -0.02881 -0.03113 -0.10950 D303 -2.03460 -0.00080 -0.00613 -0.00747 -0.01362 -2.04822 D304 1.15438 -0.00134 -0.00882 -0.00081 -0.00964 1.14474 D305 -0.33820 -0.00351 0.00001 -0.03132 -0.03130 -0.36950 D306 2.85078 -0.00405 -0.00268 -0.02465 -0.02732 2.82345 D307 -2.75584 0.00121 -0.00195 0.00450 0.00255 -2.75328 D308 1.76367 0.00528 -0.00761 0.02725 0.01963 1.78331 Item Value Threshold Converged? Maximum Force 0.007397 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.264375 0.001800 NO RMS Displacement 0.062280 0.001200 NO Predicted change in Energy=-8.879680D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 01:40:02 2017, MaxMem= 2147483648 cpu: 6.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.02D-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 6 0 -3.615017 -0.340807 -1.065498 2 6 0 -3.944761 -1.705771 -1.244149 3 6 0 -5.211238 -2.024981 -1.755816 4 1 0 -5.470769 -3.071286 -1.907334 5 6 0 -6.142166 -1.035011 -2.057957 6 1 0 -7.124693 -1.306642 -2.441034 7 6 0 -5.809474 0.304197 -1.866775 8 1 0 -6.536578 1.080330 -2.099251 9 6 0 -4.547299 0.677189 -1.384233 10 6 0 -4.260834 2.163467 -1.200896 11 1 0 -3.194044 2.270418 -0.969980 12 6 0 -5.053488 2.737252 -0.010946 13 1 0 -4.802204 2.210812 0.916220 14 1 0 -6.134100 2.640569 -0.187337 15 1 0 -4.819732 3.802373 0.121637 16 6 0 -4.517907 2.971981 -2.486057 17 1 0 -3.944122 2.563366 -3.327939 18 1 0 -4.219792 4.018346 -2.333437 19 1 0 -5.581845 2.962781 -2.758613 20 6 0 -2.999653 -2.857137 -0.917629 21 1 0 -2.146426 -2.443226 -0.369786 22 6 0 -3.645628 -3.923419 -0.011126 23 1 0 -4.045871 -3.473489 0.904598 24 1 0 -2.894609 -4.674584 0.269431 25 1 0 -4.465424 -4.445060 -0.523224 26 6 0 -2.449741 -3.497858 -2.205795 27 1 0 -1.940058 -2.749816 -2.827610 28 1 0 -3.265015 -3.936433 -2.797086 29 1 0 -1.732707 -4.294842 -1.961495 30 6 0 -2.280197 1.097720 1.344792 31 6 0 -1.799258 2.413072 1.565564 32 6 0 -2.280545 3.117780 2.678217 33 1 0 -1.928609 4.134488 2.844157 34 6 0 -3.183819 2.544592 3.568532 35 1 0 -3.549076 3.113474 4.422101 36 6 0 -3.601320 1.231498 3.369864 37 1 0 -4.287354 0.768643 4.077141 38 6 0 -3.158547 0.481594 2.270865 39 6 0 -0.782833 3.129268 0.678967 40 1 0 -0.431746 2.434087 -0.091376 41 6 0 0.445630 3.574531 1.497939 42 1 0 0.935145 2.715688 1.969720 43 1 0 0.156284 4.291034 2.279465 44 1 0 1.174269 4.063239 0.838002 45 6 0 -1.411621 4.341345 -0.036092 46 1 0 -2.270948 4.043248 -0.648257 47 1 0 -0.668649 4.820256 -0.688923 48 1 0 -1.754644 5.085453 0.695685 49 6 0 -3.660303 -0.953229 2.155796 50 1 0 -3.132022 -1.437414 1.328301 51 6 0 -5.172363 -0.992098 1.860020 52 1 0 -5.412206 -0.463952 0.932786 53 1 0 -5.726544 -0.523202 2.685131 54 1 0 -5.516504 -2.030542 1.765633 55 6 0 -3.347385 -1.767307 3.427884 56 1 0 -2.286002 -1.700515 3.691506 57 1 0 -3.601714 -2.823449 3.264350 58 1 0 -3.939186 -1.407432 4.280190 59 6 0 3.313613 0.449227 -1.165942 60 6 0 3.764583 1.729817 -1.581062 61 6 0 4.842425 1.816541 -2.472913 62 1 0 5.191021 2.794049 -2.798862 63 6 0 5.489353 0.672298 -2.935572 64 1 0 6.339561 0.758803 -3.610674 65 6 0 5.039837 -0.580490 -2.530096 66 1 0 5.537874 -1.476862 -2.896738 67 6 0 3.945036 -0.719193 -1.662413 68 6 0 3.508876 -2.142133 -1.324466 69 1 0 2.604270 -2.091569 -0.716264 70 6 0 4.576212 -2.875355 -0.490538 71 1 0 4.772288 -2.342974 0.445782 72 1 0 5.515454 -2.953323 -1.055591 73 1 0 4.237023 -3.891222 -0.246012 74 6 0 3.155427 -2.945125 -2.593218 75 1 0 2.384901 -2.430508 -3.183398 76 1 0 2.775265 -3.937949 -2.314743 77 1 0 4.035760 -3.086508 -3.233947 78 6 0 1.919741 3.371848 -2.068403 79 1 0 1.188705 2.552974 -2.117441 80 1 0 2.298044 3.552341 -3.084032 81 1 0 1.399529 4.277040 -1.723104 82 6 0 3.079770 3.014277 -1.116613 83 1 0 2.630981 2.810719 -0.135411 84 6 0 4.030446 4.209994 -0.933359 85 1 0 4.883883 3.940927 -0.297896 86 1 0 3.489533 5.040371 -0.459757 87 1 0 4.418656 4.575882 -1.893604 88 6 0 2.071082 -2.140458 1.811695 89 6 0 2.703301 -2.901993 2.806413 90 1 0 2.291011 -3.873997 3.070863 91 6 0 3.849224 -2.445554 3.449684 92 1 0 4.335611 -3.058344 4.207137 93 6 0 4.363698 -1.196430 3.116715 94 1 0 5.260564 -0.832005 3.614824 95 6 0 3.749550 -0.384710 2.151801 96 6 0 4.394206 0.977118 1.885940 97 1 0 3.753807 1.539372 1.198180 98 6 0 5.769361 0.818595 1.209296 99 1 0 5.677673 0.275561 0.262686 100 1 0 6.459618 0.269211 1.865021 101 1 0 6.205828 1.805504 1.002236 102 6 0 4.498332 1.821462 3.170987 103 1 0 3.513045 1.944598 3.639198 104 1 0 4.899558 2.816273 2.932614 105 1 0 5.169509 1.354131 3.903944 106 6 0 0.824586 -2.731801 1.174411 107 1 0 0.652683 -2.186259 0.238237 108 6 0 0.964205 -4.213731 0.783575 109 1 0 1.862715 -4.374485 0.174985 110 1 0 0.085257 -4.524728 0.202404 111 1 0 1.026544 -4.863144 1.666541 112 6 0 -0.412259 -2.496548 2.055867 113 1 0 -0.583589 -1.425165 2.216492 114 1 0 -0.275271 -2.976835 3.034440 115 1 0 -1.310261 -2.916737 1.586002 116 33 0 -1.861312 0.184571 -0.360458 117 33 0 1.794254 0.409439 0.143933 118 6 0 2.596951 -0.867947 1.475935 119 50 0 0.127932 -0.689394 -1.681227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0730386 0.0397815 0.0373394 Leave Link 202 at Thu Oct 12 01:40:03 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9501.5957818261 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= -0.3448931675 Hartrees. Nuclear repulsion after empirical dispersion term = 9501.2508886586 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 01:40:03 2017, MaxMem= 2147483648 cpu: 1.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133164 LenP2D= 277571. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.96D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.8204031268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1490 1490 1491 1491 1491 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 01:45:23 2017, MaxMem= 2147483648 cpu: 2546.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 01:45:24 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000417 -0.002201 0.000986 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78111886425 Leave Link 401 at Thu Oct 12 01:45:50 2017, MaxMem= 2147483648 cpu: 210.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63855591653 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63855591653 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 4.95D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 GapD= 0.436 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.69D-05 MaxDP=5.10D-03 OVMax= 1.63D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.69D-05 CP: 1.00D+00 E= -6346.64560358297 Delta-E= -0.007047666437 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64560358297 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 4.95D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.341D-01 0.966D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.341D-01 0.966D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=9.58D-03 DE=-7.05D-03 OVMax= 2.90D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.09D-05 CP: 1.00D+00 8.39D-01 E= -6346.64378075118 Delta-E= 0.001822831784 Rises=F Damp=F DIIS: error= 6.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64560358297 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-04 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: 0.189D-02 0.766D+00 0.232D+00 Coeff-En: 0.000D+00 0.844D+00 0.156D+00 Coeff: 0.522D-03 0.822D+00 0.177D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=6.87D-03 DE= 1.82D-03 OVMax= 1.95D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 9.10D-01 5.00D-01 E= -6346.64569837975 Delta-E= -0.001917628568 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64569837975 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.126D-02 0.515D+00 0.743D-01 0.412D+00 Coeff-En: 0.000D+00 0.387D+00 0.000D+00 0.613D+00 Coeff: -0.126D-02 0.515D+00 0.742D-01 0.412D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.53D-03 DE=-1.92D-03 OVMax= 3.13D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 9.45D-01 3.17D-01 5.21D-01 E= -6346.64579875265 Delta-E= -0.000100372903 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64579875265 IErMin= 5 ErrMin= 4.51D-05 ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-06 BMatP= 8.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.298D+00 0.261D-01 0.316D+00 0.361D+00 Coeff: -0.106D-02 0.298D+00 0.261D-01 0.316D+00 0.361D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.89D-04 DE=-1.00D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64763174119 Delta-E= -0.001832988542 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64763174119 IErMin= 1 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-06 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.89D-04 DE=-1.83D-03 OVMax= 1.50D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -6346.64763296483 Delta-E= -0.000001223636 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64763296483 IErMin= 1 ErrMin= 3.77D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-06 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D+00 0.540D+00 Coeff: 0.460D+00 0.540D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=8.94D-04 DE=-1.22D-06 OVMax= 2.74D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 9.90D-01 E= -6346.64762290425 Delta-E= 0.000010060578 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64763296483 IErMin= 1 ErrMin= 3.77D-05 ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-01 0.571D+00 0.392D+00 Coeff: 0.367D-01 0.571D+00 0.392D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=8.58D-04 DE= 1.01D-05 OVMax= 2.32D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.01D+00 3.72D-01 E= -6346.64763992402 Delta-E= -0.000017019764 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64763992402 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.417D+00 0.316D+00 0.273D+00 Coeff: -0.492D-02 0.417D+00 0.316D+00 0.273D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.42D-04 DE=-1.70D-05 OVMax= 1.01D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 1.01D+00 4.68D-01 5.32D-01 E= -6346.64764217096 Delta-E= -0.000002246947 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64764217096 IErMin= 5 ErrMin= 6.06D-06 ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.265D+00 0.205D+00 0.215D+00 0.321D+00 Coeff: -0.676D-02 0.265D+00 0.205D+00 0.215D+00 0.321D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=7.94D-05 DE=-2.25D-06 OVMax= 2.02D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.01D+00 4.44D-01 4.79D-01 5.54D-01 E= -6346.64764235109 Delta-E= -0.000000180124 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64764235109 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.111D+00 0.871D-01 0.993D-01 0.215D+00 0.492D+00 Coeff: -0.367D-02 0.111D+00 0.871D-01 0.993D-01 0.215D+00 0.492D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.87D-05 DE=-1.80D-07 OVMax= 4.21D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 1.01D+00 4.40D-01 4.59D-01 5.48D-01 CP: 8.07D-01 E= -6346.64764235858 Delta-E= -0.000000007494 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64764235858 IErMin= 7 ErrMin= 7.35D-07 ErrMax= 7.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.424D-01 0.337D-01 0.407D-01 0.111D+00 0.334D+00 Coeff-Com: 0.440D+00 Coeff: -0.156D-02 0.424D-01 0.337D-01 0.407D-01 0.111D+00 0.334D+00 Coeff: 0.440D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=7.42D-06 DE=-7.49D-09 OVMax= 1.40D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.01D+00 4.43D-01 4.62D-01 5.31D-01 CP: 7.43D-01 7.89D-01 E= -6346.64764235912 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64764235912 IErMin= 8 ErrMin= 4.44D-07 ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-03 0.147D-01 0.118D-01 0.152D-01 0.508D-01 0.172D+00 Coeff-Com: 0.344D+00 0.392D+00 Coeff: -0.636D-03 0.147D-01 0.118D-01 0.152D-01 0.508D-01 0.172D+00 Coeff: 0.344D+00 0.392D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.57D-06 DE=-5.42D-10 OVMax= 5.85D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.01D+00 4.43D-01 4.62D-01 5.38D-01 CP: 7.51D-01 8.13D-01 7.01D-01 E= -6346.64764236038 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64764236038 IErMin= 9 ErrMin= 8.90D-08 ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.294D-02 0.238D-02 0.357D-02 0.156D-01 0.585D-01 Coeff-Com: 0.150D+00 0.248D+00 0.520D+00 Coeff: -0.174D-03 0.294D-02 0.238D-02 0.357D-02 0.156D-01 0.585D-01 Coeff: 0.150D+00 0.248D+00 0.520D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=9.76D-07 DE=-1.25D-09 OVMax= 1.51D-06 SCF Done: E(RB97D) = -6346.64764236 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0026 KE= 6.330041631753D+03 PE=-3.404445401534D+04 EE= 1.186651385256D+04 Leave Link 502 at Thu Oct 12 01:52:44 2017, MaxMem= 2147483648 cpu: 3288.6 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133164 LenP2D= 277571. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 01:52:48 2017, MaxMem= 2147483648 cpu: 31.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 01:52:48 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 01:53:55 2017, MaxMem= 2147483648 cpu: 536.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.93899098D-01-1.80965544D-01 1.35334085D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159270 0.001575797 0.000483074 2 6 -0.001331154 -0.001320531 -0.001309967 3 6 0.000125642 -0.000532902 0.000315924 4 1 -0.000112017 0.000040399 0.000122549 5 6 -0.000066667 -0.000014767 -0.000117751 6 1 -0.000027478 0.000023130 -0.000039921 7 6 -0.000017183 0.000315215 0.000217658 8 1 0.000015142 -0.000111951 -0.000042810 9 6 -0.002010984 -0.000371989 -0.000538546 10 6 0.000421005 -0.000536561 0.000272355 11 1 -0.001180190 -0.000823273 -0.000225497 12 6 0.000080849 0.000049717 0.000113055 13 1 -0.000090366 0.000170773 -0.000084451 14 1 0.000073578 0.000021276 -0.000125264 15 1 0.000051400 -0.000050000 -0.000029771 16 6 -0.000089887 -0.000122319 -0.000062994 17 1 0.000008776 0.000048335 -0.000006397 18 1 0.000016350 0.000005072 0.000030844 19 1 0.000040516 -0.000029713 0.000002081 20 6 -0.000453559 -0.000875639 0.000062959 21 1 -0.000357931 -0.000561287 -0.000086919 22 6 0.000043665 -0.000090411 -0.000331870 23 1 0.000083658 -0.000095711 -0.000077562 24 1 -0.000034791 -0.000005059 -0.000122724 25 1 0.000059546 0.000004851 0.000153524 26 6 0.000154388 0.000059119 0.000072071 27 1 -0.000118960 -0.000155241 0.000054277 28 1 -0.000049386 0.000009815 -0.000137688 29 1 -0.000016415 -0.000008194 0.000025313 30 6 0.001672409 0.000943215 -0.000378723 31 6 0.000172664 -0.000114268 0.001211085 32 6 0.000095989 -0.000081675 0.000250268 33 1 -0.000563230 -0.000237150 0.000118372 34 6 -0.000158420 -0.000096896 0.000183719 35 1 -0.000049935 0.000014086 0.000024708 36 6 -0.000403126 0.000469612 0.000127340 37 1 0.000126945 0.000154550 -0.000020752 38 6 0.000063037 0.000115455 0.000182595 39 6 -0.000090060 0.000012370 -0.000206173 40 1 0.000005613 -0.000058677 0.000396320 41 6 0.000186089 0.000750610 -0.000090584 42 1 -0.000047404 -0.000286210 0.000135634 43 1 0.000593368 0.000040877 -0.000587393 44 1 -0.000477528 0.000161130 0.000353106 45 6 -0.000548107 0.000419567 -0.000399166 46 1 0.000773297 0.001105170 0.000243588 47 1 -0.000278188 -0.000212104 0.000154482 48 1 0.000018603 -0.000079066 0.000009463 49 6 -0.000075277 -0.000230662 -0.000236314 50 1 -0.000504699 0.000502244 0.000679036 51 6 -0.000063995 0.000037289 0.000121891 52 1 -0.000115443 0.000103346 -0.000368209 53 1 0.000057209 -0.000048281 -0.000160069 54 1 0.000027250 0.000034519 -0.000065972 55 6 0.000058357 -0.000016287 0.000661045 56 1 -0.001143976 -0.000064073 0.000245542 57 1 -0.000037868 0.000046113 0.000064619 58 1 0.000059069 -0.000029995 -0.000111166 59 6 -0.000306076 -0.000006400 -0.000505561 60 6 0.000936343 0.000514284 -0.000846688 61 6 0.000250819 0.000503827 0.000558065 62 1 0.000090878 -0.000073041 -0.000074995 63 6 0.000170828 -0.000091108 0.000055991 64 1 -0.000074536 -0.000008285 -0.000141246 65 6 0.000017656 0.000209613 -0.000060720 66 1 0.000084732 0.000022362 0.000025148 67 6 -0.000183625 0.000362051 -0.000569854 68 6 -0.000783325 0.000177031 -0.000058603 69 1 0.000848566 0.000015392 -0.000339466 70 6 0.000099494 -0.000033853 -0.000037393 71 1 -0.000184530 0.000182984 0.000269210 72 1 0.000045543 -0.000051886 0.000079308 73 1 -0.000091976 -0.000008711 -0.000034515 74 6 0.000010408 -0.000065213 0.000050301 75 1 0.000050689 0.000000650 -0.000120548 76 1 -0.000062556 0.000017780 -0.000020924 77 1 -0.000157873 0.000093343 0.000132883 78 6 -0.000235418 -0.000008495 0.000202411 79 1 0.000047640 0.000250651 0.000032989 80 1 0.000149873 0.000102314 0.000036623 81 1 0.000182139 -0.000446964 -0.000038242 82 6 0.000356044 -0.000428928 0.000160662 83 1 0.000808891 0.000248064 -0.000519510 84 6 -0.000203890 -0.000040640 -0.000476134 85 1 0.000049556 0.000029308 0.000003126 86 1 -0.000098477 -0.000032158 0.000004639 87 1 -0.000014723 0.000090082 0.000056936 88 6 -0.000151328 0.000017005 0.001776888 89 6 0.000349650 -0.000160586 -0.000345775 90 1 0.000275404 0.000199754 0.000080878 91 6 0.000189625 0.000024306 0.000244269 92 1 -0.000009690 0.000025114 0.000083622 93 6 0.000255359 -0.000109416 0.000025309 94 1 -0.000039887 -0.000046795 -0.000057181 95 6 0.000178094 -0.000378265 -0.000177995 96 6 -0.000442722 0.000009071 -0.000359599 97 1 0.000616788 -0.000385336 0.000590655 98 6 0.000076177 0.000057083 0.000063914 99 1 0.000005615 0.000060726 -0.000075778 100 1 -0.000033484 0.000042820 -0.000008669 101 1 -0.000042784 -0.000039516 -0.000017288 102 6 -0.000028020 0.000161573 0.000064732 103 1 0.000018862 -0.000005979 0.000022080 104 1 -0.000024406 -0.000032973 -0.000012925 105 1 -0.000064866 0.000039476 0.000016308 106 6 -0.000177154 -0.000216830 0.000089889 107 1 -0.000170706 0.000371573 -0.000984692 108 6 -0.000331835 -0.000009242 -0.000056262 109 1 -0.000032751 0.000015539 0.000031787 110 1 0.000072235 -0.000003780 0.000086758 111 1 -0.000091894 -0.000104869 -0.000126144 112 6 0.001095817 0.000071973 -0.000872813 113 1 0.000285397 -0.000161273 -0.000315304 114 1 -0.000022385 0.000099114 -0.000126554 115 1 0.000237785 0.000092885 0.000338435 116 33 0.003062705 0.000490516 -0.001650769 117 33 -0.000827879 -0.000864376 0.002120835 118 6 -0.000341971 -0.000149045 0.000041347 119 50 -0.000099767 -0.000607059 0.000562305 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062705 RMS 0.000433527 Leave Link 716 at Thu Oct 12 01:53:56 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 0.011681413 RMS 0.000860373 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 = .86037D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 10 DE= -3.27D-04 DEPred=-8.88D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.03D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00245 0.00256 0.00279 0.00284 0.00302 Eigenvalues --- 0.00385 0.00391 0.00408 0.00433 0.00451 Eigenvalues --- 0.00471 0.00512 0.00524 0.01087 0.01132 Eigenvalues --- 0.01221 0.01262 0.01270 0.01275 0.01283 Eigenvalues --- 0.01315 0.01355 0.01362 0.01378 0.01429 Eigenvalues --- 0.01699 0.01730 0.01808 0.01913 0.01957 Eigenvalues --- 0.02007 0.02023 0.02102 0.02120 0.02122 Eigenvalues --- 0.02122 0.02131 0.02135 0.02136 0.02140 Eigenvalues --- 0.02153 0.02159 0.02163 0.02169 0.02178 Eigenvalues --- 0.02187 0.02189 0.02203 0.02207 0.02407 Eigenvalues --- 0.03205 0.03517 0.03596 0.03626 0.03644 Eigenvalues --- 0.03672 0.03774 0.03983 0.04253 0.04637 Eigenvalues --- 0.04820 0.04833 0.04847 0.04857 0.04862 Eigenvalues --- 0.04866 0.04925 0.05085 0.05360 0.05374 Eigenvalues --- 0.05387 0.05404 0.05408 0.05412 0.05413 Eigenvalues --- 0.05424 0.05425 0.05432 0.05480 0.05481 Eigenvalues --- 0.05483 0.05484 0.05487 0.05506 0.05511 Eigenvalues --- 0.05525 0.05530 0.05541 0.05556 0.05560 Eigenvalues --- 0.05564 0.05566 0.05567 0.05568 0.05568 Eigenvalues --- 0.05574 0.05578 0.05583 0.05590 0.05597 Eigenvalues --- 0.05598 0.05600 0.05613 0.05617 0.05665 Eigenvalues --- 0.05680 0.05794 0.06461 0.07775 0.10132 Eigenvalues --- 0.10536 0.12679 0.13935 0.14204 0.14481 Eigenvalues --- 0.15892 0.15949 0.15970 0.15990 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 --- 0.16005 0.16006 0.16017 0.16041 0.16052 Eigenvalues --- 0.16478 0.16637 0.16774 0.16883 0.16932 Eigenvalues --- 0.16958 0.17001 0.17013 0.17884 0.17980 Eigenvalues --- 0.18251 0.18307 0.18355 0.18393 0.18481 Eigenvalues --- 0.18632 0.19080 0.19735 0.20696 0.22071 Eigenvalues --- 0.22089 0.22092 0.22129 0.23128 0.23455 Eigenvalues --- 0.23461 0.23481 0.23605 0.24647 0.24851 Eigenvalues --- 0.24867 0.24899 0.24917 0.24946 0.24975 Eigenvalues --- 0.24986 0.24990 0.24996 0.24997 0.25130 Eigenvalues --- 0.28153 0.28202 0.28222 0.28274 0.28298 Eigenvalues --- 0.28323 0.28344 0.28367 0.28387 0.28450 Eigenvalues --- 0.28459 0.28475 0.28476 0.28573 0.28644 Eigenvalues --- 0.28801 0.29294 0.29519 0.29643 0.29722 Eigenvalues --- 0.29816 0.29882 0.29930 0.30104 0.31103 Eigenvalues --- 0.33559 0.33608 0.33757 0.33775 0.33787 Eigenvalues --- 0.33794 0.33798 0.33808 0.33811 0.33819 Eigenvalues --- 0.33823 0.33824 0.33824 0.33826 0.33828 Eigenvalues --- 0.33831 0.33837 0.33843 0.33849 0.33850 Eigenvalues --- 0.33851 0.33862 0.33866 0.33877 0.33879 Eigenvalues --- 0.33881 0.33893 0.33900 0.33912 0.33921 Eigenvalues --- 0.33930 0.33931 0.33934 0.33936 0.33945 Eigenvalues --- 0.33946 0.33954 0.33956 0.33989 0.34031 Eigenvalues --- 0.34070 0.34086 0.34100 0.34149 0.34163 Eigenvalues --- 0.34171 0.34195 0.34212 0.34218 0.34249 Eigenvalues --- 0.34255 0.34289 0.34313 0.34463 0.34506 Eigenvalues --- 0.34865 0.34910 0.34927 0.34939 0.34942 Eigenvalues --- 0.34943 0.34982 0.34993 0.35023 0.35038 Eigenvalues --- 0.35042 0.35072 0.35077 0.36789 0.38652 Eigenvalues --- 0.39149 0.39597 0.40029 0.40170 0.40476 Eigenvalues --- 0.41250 0.42844 0.43163 0.43316 0.43411 Eigenvalues --- 0.45003 0.45340 0.45357 0.45432 0.45458 Eigenvalues --- 0.45518 0.45604 0.45620 0.46268 0.46681 Eigenvalues --- 0.46709 0.46848 0.46879 0.59649 0.67547 Eigenvalues --- 1.39228 RFO step: Lambda=-4.83363661D-03 EMin= 2.15570807D-03 Quartic linear search produced a step of -0.24859. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.08375880 RMS(Int)= 0.00050111 Iteration 2 RMS(Cart)= 0.00234672 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000623 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 2.67500 0.00464 -0.00003 0.00405 0.00402 2.67902 R2 2.67719 0.00134 -0.00002 0.00228 0.00226 2.67945 R3 3.70723 0.00581 0.00011 0.01730 0.01741 3.72464 R4 2.65078 0.00012 -0.00003 -0.00022 -0.00025 2.65054 R5 2.88175 0.00078 0.00018 0.00110 0.00128 2.88303 R6 2.05717 -0.00003 -0.00004 -0.00011 -0.00015 2.05703 R7 2.63070 -0.00039 0.00011 -0.00025 -0.00014 2.63056 R8 2.05789 0.00003 0.00000 0.00002 0.00002 2.05791 R9 2.63257 -0.00056 0.00009 -0.00032 -0.00023 2.63234 R10 2.05721 -0.00008 0.00000 -0.00006 -0.00005 2.05715 R11 2.64903 -0.00019 -0.00011 -0.00053 -0.00064 2.64839 R12 2.88126 -0.00137 0.00021 -0.00135 -0.00114 2.88011 R13 2.07251 -0.00128 0.00008 -0.00136 -0.00127 2.07123 R14 2.91135 -0.00008 0.00001 -0.00010 -0.00009 2.91126 R15 2.91007 -0.00003 0.00006 0.00007 0.00013 2.91020 R16 2.07002 -0.00017 0.00008 -0.00030 -0.00022 2.06981 R17 2.07714 -0.00005 -0.00001 -0.00005 -0.00006 2.07708 R18 2.07586 -0.00004 0.00000 -0.00008 -0.00008 2.07578 R19 2.07437 -0.00001 -0.00002 -0.00004 -0.00005 2.07431 R20 2.07616 0.00002 0.00000 0.00001 0.00001 2.07617 R21 2.07555 -0.00004 -0.00002 -0.00012 -0.00014 2.07541 R22 2.06962 -0.00053 0.00014 -0.00038 -0.00024 2.06938 R23 2.91287 -0.00015 0.00011 0.00023 0.00033 2.91320 R24 2.91061 0.00002 0.00011 0.00028 0.00040 2.91100 R25 2.07111 -0.00014 0.00002 -0.00029 -0.00027 2.07084 R26 2.07611 -0.00005 0.00001 -0.00006 -0.00006 2.07606 R27 2.07562 -0.00012 -0.00005 -0.00024 -0.00029 2.07533 R28 2.07526 -0.00019 -0.00007 -0.00043 -0.00049 2.07477 R29 2.07581 0.00011 0.00001 0.00010 0.00011 2.07593 R30 2.07784 0.00000 -0.00001 -0.00007 -0.00008 2.07777 R31 2.67928 0.00266 -0.00041 0.00395 0.00353 2.68281 R32 2.67830 0.00257 0.00008 0.00382 0.00390 2.68220 R33 3.74012 0.00384 -0.00041 0.01259 0.01218 3.75230 R34 2.64983 0.00063 -0.00004 -0.00001 -0.00006 2.64977 R35 2.88585 0.00096 -0.00013 0.00026 0.00013 2.88597 R36 2.05719 -0.00038 -0.00002 -0.00027 -0.00029 2.05690 R37 2.63012 -0.00078 0.00009 -0.00091 -0.00082 2.62930 R38 2.05765 0.00004 0.00000 0.00002 0.00002 2.05767 R39 2.63072 -0.00124 0.00016 -0.00109 -0.00093 2.62979 R40 2.05721 -0.00016 -0.00004 -0.00018 -0.00022 2.05699 R41 2.64980 0.00032 -0.00003 -0.00033 -0.00036 2.64944 R42 2.88065 0.00019 0.00013 -0.00011 0.00003 2.88068 R43 2.07006 -0.00025 0.00006 -0.00046 -0.00040 2.06967 R44 2.91416 0.00029 0.00013 0.00029 0.00043 2.91459 R45 2.91276 0.00098 -0.00004 0.00103 0.00099 2.91375 R46 2.06993 0.00026 0.00001 -0.00001 0.00001 2.06994 R47 2.07688 -0.00056 -0.00003 -0.00035 -0.00038 2.07650 R48 2.07463 -0.00045 0.00006 -0.00036 -0.00030 2.07433 R49 2.07186 -0.00103 0.00015 -0.00098 -0.00083 2.07103 R50 2.07659 -0.00038 -0.00004 -0.00039 -0.00043 2.07617 R51 2.07600 -0.00005 -0.00001 0.00000 -0.00001 2.07599 R52 2.06859 -0.00098 0.00004 -0.00136 -0.00131 2.06728 R53 2.91246 0.00019 0.00003 0.00032 0.00035 2.91281 R54 2.91462 0.00054 0.00010 0.00046 0.00056 2.91518 R55 2.06683 0.00038 0.00004 -0.00009 -0.00005 2.06678 R56 2.07680 -0.00017 0.00000 -0.00011 -0.00011 2.07669 R57 2.07501 -0.00003 0.00002 -0.00006 -0.00003 2.07498 R58 2.07051 -0.00104 0.00002 -0.00071 -0.00069 2.06982 R59 2.07600 -0.00004 0.00000 -0.00004 -0.00004 2.07596 R60 2.07540 -0.00013 -0.00003 -0.00014 -0.00017 2.07523 R61 2.68289 0.00189 0.00018 0.00172 0.00190 2.68479 R62 2.67940 -0.00031 0.00015 0.00122 0.00137 2.68078 R63 3.79162 0.00283 -0.00110 0.00296 0.00187 3.79349 R64 2.64876 0.00004 -0.00008 -0.00034 -0.00042 2.64835 R65 2.88734 -0.00081 -0.00005 -0.00128 -0.00134 2.88600 R66 2.05562 -0.00001 0.00000 -0.00002 -0.00003 2.05560 R67 2.63334 -0.00020 0.00001 -0.00030 -0.00029 2.63306 R68 2.05807 0.00002 0.00000 0.00003 0.00003 2.05810 R69 2.62934 -0.00028 0.00003 -0.00014 -0.00012 2.62922 R70 2.05794 0.00001 -0.00001 -0.00003 -0.00005 2.05789 R71 2.65283 0.00020 -0.00010 -0.00020 -0.00030 2.65253 R72 2.88405 -0.00029 -0.00012 -0.00063 -0.00074 2.88330 R73 2.06212 -0.00090 0.00001 -0.00124 -0.00122 2.06090 R74 2.91058 0.00001 0.00005 0.00009 0.00014 2.91072 R75 2.91499 -0.00002 -0.00001 -0.00012 -0.00012 2.91487 R76 2.06886 0.00029 -0.00002 0.00015 0.00013 2.06899 R77 2.07658 0.00001 0.00001 0.00003 0.00004 2.07662 R78 2.07597 0.00003 -0.00001 0.00000 -0.00001 2.07596 R79 2.07599 0.00003 -0.00006 -0.00018 -0.00024 2.07575 R80 2.07678 0.00000 -0.00001 0.00000 -0.00001 2.07677 R81 2.07484 -0.00021 0.00002 -0.00014 -0.00012 2.07472 R82 2.07644 -0.00022 0.00002 -0.00014 -0.00013 2.07632 R83 2.07629 0.00004 0.00001 0.00005 0.00006 2.07635 R84 2.07803 -0.00046 -0.00002 -0.00041 -0.00043 2.07761 R85 2.91498 -0.00028 0.00004 -0.00008 -0.00004 2.91494 R86 2.07492 -0.00085 -0.00001 -0.00094 -0.00095 2.07397 R87 2.90742 -0.00018 0.00004 -0.00011 -0.00007 2.90735 R88 2.07403 0.00003 0.00002 0.00007 0.00009 2.07411 R89 2.07561 0.00003 0.00001 0.00006 0.00007 2.07569 R90 2.07582 -0.00003 0.00000 -0.00005 -0.00005 2.07577 R91 2.65175 0.00031 -0.00005 -0.00011 -0.00016 2.65159 R92 2.87187 0.00011 0.00014 0.00045 0.00059 2.87246 R93 2.67819 -0.00066 0.00003 0.00108 0.00111 2.67930 R94 2.05686 -0.00027 -0.00001 -0.00020 -0.00022 2.05664 R95 2.62888 0.00013 0.00006 -0.00008 -0.00002 2.62886 R96 2.05782 0.00004 -0.00001 0.00001 0.00000 2.05782 R97 2.62928 -0.00016 0.00010 -0.00007 0.00004 2.62931 R98 2.05736 -0.00008 -0.00001 -0.00011 -0.00012 2.05724 R99 2.65042 0.00019 -0.00012 -0.00043 -0.00056 2.64987 R100 2.89124 -0.00009 -0.00005 -0.00034 -0.00038 2.89086 R101 2.68501 0.00040 0.00009 0.00174 0.00183 2.68683 R102 2.06945 -0.00093 0.00012 -0.00072 -0.00060 2.06884 R103 2.91167 0.00001 0.00000 -0.00002 -0.00002 2.91165 R104 2.91233 0.00016 0.00004 0.00020 0.00024 2.91256 R105 2.06954 0.00004 0.00005 -0.00005 0.00000 2.06954 R106 2.07720 -0.00005 0.00000 -0.00003 -0.00003 2.07717 R107 2.07644 -0.00005 0.00001 -0.00005 -0.00004 2.07639 R108 2.07455 -0.00001 -0.00001 -0.00005 -0.00006 2.07448 R109 2.07651 -0.00004 0.00000 -0.00005 -0.00006 2.07645 R110 2.07535 -0.00004 0.00000 -0.00001 -0.00001 2.07533 R111 2.07318 0.00105 0.00014 0.00139 0.00152 2.07471 R112 2.90819 0.00008 0.00005 0.00009 0.00014 2.90834 R113 2.90434 -0.00185 -0.00001 -0.00125 -0.00126 2.90308 R114 2.07315 -0.00004 -0.00004 -0.00020 -0.00024 2.07290 R115 2.07614 -0.00010 -0.00002 -0.00020 -0.00022 2.07592 R116 2.07462 -0.00004 0.00000 0.00003 0.00003 2.07465 R117 2.07269 -0.00026 -0.00003 -0.00025 -0.00028 2.07241 R118 2.07616 -0.00016 0.00001 -0.00005 -0.00004 2.07612 R119 2.07332 -0.00038 0.00010 -0.00035 -0.00025 2.07307 R120 4.80501 0.00190 -0.00266 -0.00767 -0.01033 4.79468 R121 3.80312 0.00098 -0.00167 -0.00092 -0.00258 3.80054 R122 5.11110 0.00160 -0.00368 -0.00790 -0.01158 5.09952 A1 2.10738 -0.00309 0.00025 -0.00401 -0.00376 2.10362 A2 2.10811 0.00224 0.00035 0.00206 0.00241 2.11052 A3 2.06768 0.00085 -0.00061 0.00198 0.00136 2.06904 A4 2.06665 0.00055 -0.00023 0.00117 0.00094 2.06759 A5 2.16114 0.00262 -0.00016 0.00205 0.00189 2.16302 A6 2.05539 -0.00316 0.00039 -0.00322 -0.00283 2.05256 A7 2.07686 -0.00024 0.00001 -0.00013 -0.00012 2.07674 A8 2.11894 0.00063 0.00004 0.00080 0.00084 2.11978 A9 2.08732 -0.00039 -0.00005 -0.00067 -0.00071 2.08661 A10 2.09707 0.00009 -0.00004 0.00024 0.00020 2.09727 A11 2.08764 -0.00012 0.00008 -0.00041 -0.00033 2.08731 A12 2.09848 0.00003 -0.00004 0.00017 0.00013 2.09861 A13 2.09042 -0.00022 0.00009 -0.00020 -0.00011 2.09031 A14 2.11537 0.00028 -0.00011 0.00008 -0.00003 2.11534 A15 2.07738 -0.00006 0.00002 0.00012 0.00014 2.07752 A16 2.07004 0.00176 -0.00004 0.00238 0.00234 2.07238 A17 2.15288 -0.00106 -0.00048 -0.00146 -0.00194 2.15095 A18 2.06002 -0.00070 0.00052 -0.00088 -0.00036 2.05966 A19 1.87878 -0.00046 0.00023 -0.00185 -0.00162 1.87715 A20 1.93827 0.00053 -0.00002 0.00140 0.00137 1.93965 A21 1.96068 -0.00006 0.00000 -0.00027 -0.00027 1.96041 A22 1.87708 0.00008 -0.00018 0.00084 0.00066 1.87774 A23 1.86178 0.00028 -0.00012 0.00029 0.00016 1.86194 A24 1.94246 -0.00038 0.00009 -0.00046 -0.00037 1.94209 A25 1.93557 0.00022 -0.00006 0.00062 0.00056 1.93613 A26 1.92741 -0.00018 0.00003 -0.00036 -0.00033 1.92708 A27 1.92288 -0.00009 0.00003 -0.00029 -0.00026 1.92263 A28 1.89555 0.00003 -0.00001 0.00012 0.00011 1.89566 A29 1.89127 -0.00005 0.00001 -0.00005 -0.00004 1.89122 A30 1.89005 0.00008 0.00000 -0.00004 -0.00005 1.89000 A31 1.93623 0.00006 -0.00001 0.00007 0.00007 1.93630 A32 1.91645 -0.00006 -0.00002 -0.00029 -0.00031 1.91614 A33 1.94379 -0.00001 0.00003 0.00016 0.00020 1.94399 A34 1.89572 -0.00001 0.00000 -0.00002 -0.00002 1.89570 A35 1.88905 -0.00001 0.00000 0.00008 0.00008 1.88912 A36 1.88105 0.00003 -0.00001 0.00000 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-0.00100 -0.00237 -0.00337 3.13954 D231 3.12928 0.00003 0.00019 0.00094 0.00112 3.13040 D232 -0.02267 -0.00011 -0.00017 0.00026 0.00008 -0.02258 D233 -2.83685 0.00039 -0.00090 0.00671 0.00580 -2.83104 D234 -0.79619 0.00049 -0.00087 0.00777 0.00690 -0.78929 D235 1.41978 0.00073 -0.00090 0.00751 0.00661 1.42639 D236 0.32990 -0.00007 -0.00177 0.00395 0.00217 0.33207 D237 2.37056 0.00003 -0.00173 0.00501 0.00327 2.37383 D238 -1.69665 0.00026 -0.00177 0.00475 0.00298 -1.69368 D239 -0.00257 0.00029 0.00013 -0.00107 -0.00093 -0.00351 D240 -3.09063 -0.00006 -0.00089 -0.00232 -0.00321 -3.09384 D241 3.11336 0.00078 0.00102 0.00174 0.00277 3.11613 D242 0.02531 0.00043 0.00000 0.00049 0.00049 0.02580 D243 -3.12320 0.00001 0.00026 -0.00005 0.00021 -3.12299 D244 0.02154 -0.00012 0.00003 0.00020 0.00023 0.02177 D245 0.00800 -0.00013 -0.00010 -0.00073 -0.00084 0.00717 D246 -3.13045 -0.00026 -0.00034 -0.00047 -0.00081 -3.13126 D247 -3.14079 0.00010 0.00007 -0.00099 -0.00091 3.14148 D248 0.00524 0.00016 0.00017 0.00017 0.00033 0.00557 D249 0.00395 -0.00003 -0.00016 -0.00073 -0.00089 0.00306 D250 -3.13321 0.00003 -0.00007 0.00043 0.00036 -3.13285 D251 3.12541 -0.00015 -0.00005 -0.00354 -0.00359 3.12182 D252 -0.02988 0.00002 -0.00020 -0.00099 -0.00120 -0.03107 D253 -0.01178 -0.00008 0.00004 -0.00240 -0.00236 -0.01414 D254 3.11611 0.00008 -0.00011 0.00015 0.00004 3.11615 D255 -3.03590 0.00007 0.00071 0.00059 0.00130 -3.03460 D256 1.18853 0.00005 0.00087 -0.00029 0.00058 1.18911 D257 -0.99237 -0.00001 0.00070 -0.00028 0.00041 -0.99196 D258 0.12017 -0.00010 0.00086 -0.00211 -0.00125 0.11892 D259 -1.93859 -0.00013 0.00102 -0.00300 -0.00197 -1.94056 D260 2.16369 -0.00019 0.00085 -0.00299 -0.00214 2.16155 D261 0.02816 -0.00025 0.00005 0.00142 0.00147 0.02963 D262 3.12158 0.00003 0.00098 0.00258 0.00356 3.12514 D263 -3.12822 -0.00008 -0.00010 0.00417 0.00407 -3.12415 D264 -0.03479 0.00020 0.00083 0.00533 0.00616 -0.02863 D265 1.02179 0.00006 -0.00018 0.00026 0.00008 1.02187 D266 -1.08209 0.00001 -0.00016 0.00008 -0.00009 -1.08218 D267 3.11600 0.00002 -0.00016 0.00023 0.00007 3.11608 D268 -1.05016 -0.00002 0.00018 0.00002 0.00020 -1.04996 D269 3.12915 -0.00007 0.00019 -0.00016 0.00003 3.12918 D270 1.04406 -0.00006 0.00019 0.00000 0.00019 1.04425 D271 -3.07508 0.00008 0.00001 0.00033 0.00033 -3.07474 D272 1.10423 0.00002 0.00002 0.00015 0.00016 1.10439 D273 -0.98086 0.00003 0.00002 0.00030 0.00032 -0.98054 D274 -0.97790 0.00006 0.00013 0.00025 0.00038 -0.97752 D275 -3.07287 0.00007 0.00018 0.00048 0.00066 -3.07221 D276 1.12525 0.00005 0.00018 0.00043 0.00062 1.12587 D277 1.08940 0.00002 -0.00014 -0.00058 -0.00072 1.08868 D278 -1.00556 0.00003 -0.00009 -0.00035 -0.00044 -1.00601 D279 -3.09063 0.00001 -0.00009 -0.00039 -0.00048 -3.09112 D280 3.12525 -0.00008 -0.00003 -0.00020 -0.00024 3.12501 D281 1.03028 -0.00007 0.00001 0.00003 0.00004 1.03032 D282 -1.05479 -0.00009 0.00002 -0.00002 0.00000 -1.05479 D283 -0.90528 -0.00025 -0.00008 -0.00073 -0.00082 -0.90610 D284 -2.99853 -0.00022 -0.00006 -0.00061 -0.00067 -2.99920 D285 1.20389 -0.00019 -0.00004 -0.00045 -0.00048 1.20341 D286 1.14533 0.00008 0.00007 0.00148 0.00155 1.14687 D287 -0.94792 0.00011 0.00008 0.00161 0.00169 -0.94623 D288 -3.02869 0.00014 0.00011 0.00177 0.00188 -3.02681 D289 -3.11788 0.00013 -0.00023 0.00018 -0.00005 -3.11793 D290 1.07205 0.00016 -0.00021 0.00030 0.00009 1.07215 D291 -1.00871 0.00019 -0.00018 0.00047 0.00028 -1.00843 D292 1.03741 -0.00022 -0.00062 0.00262 0.00200 1.03942 D293 -1.05864 -0.00015 -0.00062 0.00270 0.00208 -1.05656 D294 3.13175 -0.00025 -0.00058 0.00268 0.00211 3.13385 D295 -0.99279 0.00008 -0.00082 0.00180 0.00098 -0.99181 D296 -3.08884 0.00015 -0.00082 0.00188 0.00106 -3.08778 D297 1.10155 0.00005 -0.00078 0.00186 0.00108 1.10263 D298 -3.00582 0.00024 -0.00061 0.00274 0.00213 -3.00368 D299 1.18132 0.00031 -0.00061 0.00282 0.00221 1.18353 D300 -0.91148 0.00021 -0.00057 0.00281 0.00224 -0.90924 D301 -3.08043 0.00105 0.01021 -0.00681 0.00340 -3.07703 D302 -0.10950 0.00066 0.00774 -0.00551 0.00223 -0.10727 D303 -2.04822 0.00130 0.00338 -0.01964 -0.01628 -2.06449 D304 1.14474 0.00100 0.00240 -0.02079 -0.01841 1.12633 D305 -0.36950 0.00103 0.00778 -0.00568 0.00212 -0.36738 D306 2.82345 0.00073 0.00679 -0.00682 -0.00001 2.82344 D307 -2.75328 0.00353 -0.00064 0.04189 0.04127 -2.71202 D308 1.78331 0.00469 -0.00488 0.02544 0.02054 1.80385 Item Value Threshold Converged? Maximum Force 0.011681 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.438154 0.001800 NO RMS Displacement 0.084191 0.001200 NO Predicted change in Energy=-1.250680D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 01:53:57 2017, MaxMem= 2147483648 cpu: 9.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.93D-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 6 0 -3.621844 -0.415450 -1.067436 2 6 0 -3.920680 -1.792715 -1.221173 3 6 0 -5.170071 -2.150873 -1.748471 4 1 0 -5.404308 -3.205707 -1.880226 5 6 0 -6.116483 -1.189351 -2.091295 6 1 0 -7.085340 -1.491555 -2.486143 7 6 0 -5.816239 0.160857 -1.926485 8 1 0 -6.554911 0.915092 -2.192077 9 6 0 -4.572027 0.572568 -1.429963 10 6 0 -4.320062 2.068325 -1.281387 11 1 0 -3.260993 2.202042 -1.032758 12 6 0 -5.148019 2.658814 -0.124159 13 1 0 -4.906331 2.163563 0.822405 14 1 0 -6.222593 2.536058 -0.319965 15 1 0 -4.937503 3.731570 -0.016981 16 6 0 -4.566508 2.836192 -2.593364 17 1 0 -3.967328 2.416803 -3.411897 18 1 0 -4.292367 3.892132 -2.463404 19 1 0 -5.624088 2.798056 -2.887037 20 6 0 -2.959605 -2.918946 -0.853068 21 1 0 -2.124948 -2.478894 -0.297303 22 6 0 -3.602601 -3.980740 0.061089 23 1 0 -4.028443 -3.522725 0.960952 24 1 0 -2.842961 -4.712213 0.369018 25 1 0 -4.402387 -4.527160 -0.456453 26 6 0 -2.373370 -3.575040 -2.117509 27 1 0 -1.865401 -2.830575 -2.744537 28 1 0 -3.169293 -4.040538 -2.714664 29 1 0 -1.646942 -4.353457 -1.843130 30 6 0 -2.339940 1.157539 1.319880 31 6 0 -1.852110 2.477614 1.506757 32 6 0 -2.359656 3.230078 2.575569 33 1 0 -2.001580 4.248753 2.712830 34 6 0 -3.299617 2.704668 3.456658 35 1 0 -3.685953 3.311646 4.273949 36 6 0 -3.727804 1.390495 3.294711 37 1 0 -4.444038 0.964898 3.995238 38 6 0 -3.257330 0.591390 2.243163 39 6 0 -0.801406 3.153320 0.628263 40 1 0 -0.437501 2.430505 -0.109722 41 6 0 0.408536 3.606652 1.470475 42 1 0 0.870870 2.755711 1.982303 43 1 0 0.106789 4.350588 2.220772 44 1 0 1.163386 4.065974 0.819215 45 6 0 -1.389818 4.354836 -0.138263 46 1 0 -2.235127 4.055674 -0.768375 47 1 0 -0.619665 4.803676 -0.780494 48 1 0 -1.741646 5.124387 0.562349 49 6 0 -3.779766 -0.838893 2.171683 50 1 0 -3.225283 -1.368938 1.391717 51 6 0 -5.278400 -0.866878 1.812238 52 1 0 -5.469341 -0.379030 0.852179 53 1 0 -5.858530 -0.351046 2.590075 54 1 0 -5.637059 -1.902875 1.751044 55 6 0 -3.539518 -1.598170 3.492874 56 1 0 -2.490641 -1.537249 3.802444 57 1 0 -3.806341 -2.656238 3.365922 58 1 0 -4.162504 -1.189538 4.299645 59 6 0 3.318114 0.440876 -1.190323 60 6 0 3.750100 1.722751 -1.624667 61 6 0 4.809219 1.813519 -2.537943 62 1 0 5.142509 2.792048 -2.876550 63 6 0 5.456376 0.672255 -3.007135 64 1 0 6.291943 0.761788 -3.699919 65 6 0 5.024286 -0.581725 -2.586884 66 1 0 5.521104 -1.476046 -2.960058 67 6 0 3.948514 -0.724745 -1.696650 68 6 0 3.528864 -2.149331 -1.346724 69 1 0 2.634132 -2.102968 -0.724896 70 6 0 4.615177 -2.871412 -0.527572 71 1 0 4.821714 -2.334536 0.404002 72 1 0 5.546047 -2.943940 -1.107058 73 1 0 4.287872 -3.889111 -0.274641 74 6 0 3.159927 -2.958970 -2.606733 75 1 0 2.376428 -2.451117 -3.185342 76 1 0 2.790886 -3.953199 -2.318502 77 1 0 4.030536 -3.097019 -3.261219 78 6 0 1.879427 3.341421 -2.085581 79 1 0 1.155892 2.514955 -2.111593 80 1 0 2.233613 3.516979 -3.110761 81 1 0 1.357964 4.244190 -1.736564 82 6 0 3.063862 3.004326 -1.156690 83 1 0 2.639874 2.804979 -0.164220 84 6 0 4.006464 4.210987 -1.006813 85 1 0 4.877186 3.956656 -0.388891 86 1 0 3.468148 5.040339 -0.528393 87 1 0 4.368540 4.571855 -1.979064 88 6 0 2.156200 -2.097314 1.899661 89 6 0 2.817444 -2.825459 2.900371 90 1 0 2.416113 -3.790001 3.205410 91 6 0 3.978722 -2.346826 3.498363 92 1 0 4.487065 -2.934680 4.261143 93 6 0 4.480016 -1.107425 3.112996 94 1 0 5.388190 -0.725079 3.575796 95 6 0 3.837519 -0.327634 2.140667 96 6 0 4.467320 1.028779 1.818617 97 1 0 3.805648 1.566980 1.132262 98 6 0 5.825635 0.858159 1.111600 99 1 0 5.713421 0.287416 0.183686 100 1 0 6.535787 0.331947 1.765055 101 1 0 6.250405 1.841053 0.865006 102 6 0 4.599337 1.911107 3.075422 103 1 0 3.625724 2.042759 3.565161 104 1 0 4.988031 2.900582 2.797493 105 1 0 5.292054 1.469442 3.804230 106 6 0 0.897257 -2.713661 1.311703 107 1 0 0.700572 -2.202106 0.360397 108 6 0 1.031374 -4.208352 0.970370 109 1 0 1.915743 -4.389247 0.347127 110 1 0 0.140037 -4.541002 0.421157 111 1 0 1.115469 -4.825961 1.874127 112 6 0 -0.318860 -2.449500 2.212442 113 1 0 -0.489781 -1.373395 2.336856 114 1 0 -0.157303 -2.892589 3.204699 115 1 0 -1.225973 -2.889428 1.779936 116 33 0 -1.885306 0.169313 -0.341282 117 33 0 1.831070 0.396875 0.157464 118 6 0 2.668523 -0.834181 1.509476 119 50 0 0.123512 -0.747995 -1.590586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728646 0.0392298 0.0367652 Leave Link 202 at Thu Oct 12 01:53:58 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9455.1674653933 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= -0.3388316824 Hartrees. Nuclear repulsion after empirical dispersion term = 9454.8286337109 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 01:53:58 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132514 LenP2D= 276072. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.77D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8572584528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1476 1476 1476 1476 1477 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 01:59:19 2017, MaxMem= 2147483648 cpu: 2565.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 01:59:20 2017, MaxMem= 2147483648 cpu: 3.4 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.014178 -0.000053 -0.003699 Ang= 1.68 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78260726335 Leave Link 401 at Thu Oct 12 01:59:46 2017, MaxMem= 2147483648 cpu: 209.3 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63184502964 DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63184502964 IErMin= 1 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-03 BMatP= 8.85D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 GapD= 0.437 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-04 MaxDP=6.86D-03 OVMax= 1.83D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.06D-04 CP: 1.00D+00 E= -6346.64549514254 Delta-E= -0.013650112902 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64549514254 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 8.85D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.457D-01 0.954D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.456D-01 0.954D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=1.32D-02 DE=-1.37D-02 OVMax= 4.40D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.88D-05 CP: 9.99D-01 8.73D-01 E= -6346.64173498306 Delta-E= 0.003760159472 Rises=F Damp=F DIIS: error= 8.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64549514254 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 8.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.57D-04 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: 0.245D-02 0.751D+00 0.246D+00 Coeff-En: 0.000D+00 0.833D+00 0.167D+00 Coeff: 0.628D-03 0.812D+00 0.187D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=1.06D-02 DE= 3.76D-03 OVMax= 3.31D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.66D-05 CP: 9.99D-01 9.32D-01 4.99D-01 E= -6346.64573026782 Delta-E= -0.003995284755 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64573026782 IErMin= 4 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.129D-02 0.534D+00 0.106D+00 0.362D+00 Coeff-En: 0.000D+00 0.375D+00 0.000D+00 0.625D+00 Coeff: -0.129D-02 0.533D+00 0.106D+00 0.362D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.34D-03 DE=-4.00D-03 OVMax= 4.79D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.75D-06 CP: 9.99D-01 9.58D-01 3.10D-01 4.00D-01 E= -6346.64595828546 Delta-E= -0.000228017645 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64595828546 IErMin= 5 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.317D+00 0.498D-01 0.281D+00 0.354D+00 Coeff: -0.115D-02 0.317D+00 0.498D-01 0.281D+00 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.81D-04 DE=-2.28D-04 OVMax= 1.64D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64751808873 Delta-E= -0.001559803268 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64751808873 IErMin= 1 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-06 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=4.81D-04 DE=-1.56D-03 OVMax= 1.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 E= -6346.64751424244 Delta-E= 0.000003846291 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64751808873 IErMin= 1 ErrMin= 4.28D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 9.85D-06 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: 0.540D+00 0.460D+00 Coeff-En: 0.599D+00 0.401D+00 Coeff: 0.569D+00 0.431D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=5.75D-04 DE= 3.85D-06 OVMax= 2.10D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 9.77D-01 E= -6346.64751838045 Delta-E= -0.000004138012 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64751838045 IErMin= 1 ErrMin= 4.28D-05 ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 9.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-01 0.440D+00 0.504D+00 Coeff: 0.553D-01 0.440D+00 0.504D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=5.23D-04 DE=-4.14D-06 OVMax= 1.61D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.00D+00 5.35D-01 E= -6346.64752639069 Delta-E= -0.000008010242 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64752639069 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.310D+00 0.399D+00 0.292D+00 Coeff: -0.196D-02 0.310D+00 0.399D+00 0.292D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.11D-04 DE=-8.01D-06 OVMax= 9.49D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 1.00D+00 9.99D-01 6.27D-01 4.36D-01 E= -6346.64752861267 Delta-E= -0.000002221972 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64752861267 IErMin= 5 ErrMin= 9.67D-06 ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.211D+00 0.276D+00 0.239D+00 0.281D+00 Coeff: -0.701D-02 0.211D+00 0.276D+00 0.239D+00 0.281D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.10D-04 DE=-2.22D-06 OVMax= 3.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.00D+00 6.02D-01 4.37D-01 5.67D-01 E= -6346.64752890315 Delta-E= -0.000000290484 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64752890315 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.863D-01 0.113D+00 0.107D+00 0.187D+00 0.509D+00 Coeff: -0.373D-02 0.863D-01 0.113D+00 0.107D+00 0.187D+00 0.509D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.25D-05 DE=-2.90D-07 OVMax= 4.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.36D-08 CP: 1.00D+00 1.00D+00 5.95D-01 4.07D-01 5.52D-01 CP: 7.03D-01 E= -6346.64752891100 Delta-E= -0.000000007851 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64752891100 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.383D-01 0.504D-01 0.502D-01 0.103D+00 0.379D+00 Coeff-Com: 0.380D+00 Coeff: -0.190D-02 0.383D-01 0.504D-01 0.502D-01 0.103D+00 0.379D+00 Coeff: 0.380D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=5.97D-06 DE=-7.85D-09 OVMax= 1.60D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.00D+00 5.96D-01 4.17D-01 5.38D-01 CP: 6.49D-01 7.73D-01 E= -6346.64752891397 Delta-E= -0.000000002969 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64752891397 IErMin= 8 ErrMin= 4.25D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-03 0.113D-01 0.150D-01 0.159D-01 0.384D-01 0.175D+00 Coeff-Com: 0.275D+00 0.470D+00 Coeff: -0.683D-03 0.113D-01 0.150D-01 0.159D-01 0.384D-01 0.175D+00 Coeff: 0.275D+00 0.470D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.48D-06 DE=-2.97D-09 OVMax= 4.71D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.00D+00 5.97D-01 4.18D-01 5.42D-01 CP: 6.67D-01 7.67D-01 7.41D-01 E= -6346.64752891462 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64752891462 IErMin= 9 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.238D-02 0.322D-02 0.388D-02 0.116D-01 0.647D-01 Coeff-Com: 0.130D+00 0.302D+00 0.482D+00 Coeff: -0.194D-03 0.238D-02 0.322D-02 0.388D-02 0.116D-01 0.647D-01 Coeff: 0.130D+00 0.302D+00 0.482D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=4.64D-07 DE=-6.48D-10 OVMax= 1.35D-06 SCF Done: E(RB97D) = -6346.64752891 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0026 KE= 6.329983888425D+03 PE=-3.395151762202D+04 EE= 1.182005757096D+04 Leave Link 502 at Thu Oct 12 02:06:38 2017, MaxMem= 2147483648 cpu: 3262.8 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132514 LenP2D= 276072. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 02:06:42 2017, MaxMem= 2147483648 cpu: 30.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 02:06:42 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 02:07:48 2017, MaxMem= 2147483648 cpu: 527.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.88200777D-01-1.86107980D-01 1.21365784D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302207 0.001473508 0.000246551 2 6 -0.000187903 -0.000444622 -0.000459313 3 6 -0.000195071 -0.000246038 0.000308192 4 1 -0.000080507 0.000044619 0.000134910 5 6 -0.000080697 0.000090770 -0.000080035 6 1 -0.000009805 0.000019013 -0.000032657 7 6 -0.000028609 -0.000045765 0.000001277 8 1 0.000040945 -0.000002435 0.000081357 9 6 -0.000512785 -0.000216199 -0.000395255 10 6 0.000461674 -0.000111136 0.000157801 11 1 -0.000257377 0.000396240 0.000118769 12 6 0.000093868 0.000120659 0.000116051 13 1 -0.000118499 0.000326285 -0.000167660 14 1 0.000026845 0.000003493 -0.000080037 15 1 0.000017626 -0.000032075 -0.000033198 16 6 -0.000040374 -0.000081954 -0.000075418 17 1 0.000024505 0.000010334 -0.000030102 18 1 -0.000012869 0.000004306 -0.000002342 19 1 -0.000052625 -0.000074769 -0.000058213 20 6 -0.000392698 -0.000628634 0.000150077 21 1 -0.000486488 -0.000334319 0.000524567 22 6 0.000201745 0.000057173 -0.000388625 23 1 -0.000311579 0.000451046 0.000418938 24 1 -0.000024554 0.000018140 -0.000045972 25 1 -0.000000104 -0.000057413 0.000117403 26 6 -0.000096860 -0.000029685 0.000026724 27 1 -0.000119061 -0.000224758 -0.000067387 28 1 -0.000044634 0.000037982 -0.000075257 29 1 0.000045443 0.000011180 0.000012203 30 6 -0.000046876 0.001015892 0.000176488 31 6 -0.000272779 -0.000813090 0.000256814 32 6 -0.000206163 -0.000055708 0.000309071 33 1 -0.000400362 -0.000194180 0.000098580 34 6 -0.000179146 -0.000091263 0.000236800 35 1 -0.000039515 0.000017760 0.000017867 36 6 -0.000031976 0.000518909 0.000293259 37 1 0.000102896 0.000240796 -0.000037611 38 6 0.000499006 0.000098560 -0.000475254 39 6 -0.000022626 -0.000117178 -0.000096035 40 1 0.000179434 -0.000266151 0.000017555 41 6 0.000535804 0.000299592 -0.000380989 42 1 0.000136116 -0.000336925 0.000183270 43 1 0.000466759 -0.000053600 -0.000437909 44 1 -0.000268517 0.000004827 0.000157316 45 6 -0.000290116 0.000123690 -0.000197727 46 1 -0.000110275 -0.000122910 -0.000356097 47 1 -0.000418249 -0.000151614 0.000153770 48 1 -0.000041163 -0.000129092 -0.000006872 49 6 -0.000054856 -0.000324178 0.000008253 50 1 -0.000218448 -0.000236564 -0.000202999 51 6 -0.000079236 -0.000285349 -0.000193958 52 1 -0.000178268 -0.000324474 0.000108925 53 1 0.000070111 0.000036750 -0.000086211 54 1 0.000209051 -0.000265694 -0.000089128 55 6 0.000115344 -0.000430559 -0.000203737 56 1 0.000516638 -0.000092355 -0.000026029 57 1 -0.000075583 -0.000022414 0.000069108 58 1 0.000194923 -0.000158555 0.000000656 59 6 0.000008151 -0.000736581 -0.001234490 60 6 0.000533066 0.000225329 -0.000480284 61 6 0.000245828 0.000311501 0.000469757 62 1 0.000075139 -0.000137344 -0.000068482 63 6 0.000148091 -0.000221327 0.000053244 64 1 -0.000063662 -0.000019343 -0.000101674 65 6 0.000138149 0.000271892 -0.000196044 66 1 0.000096354 0.000028598 0.000008265 67 6 -0.000709577 0.000640445 -0.000128410 68 6 -0.000194336 0.000236938 0.000087150 69 1 -0.000212006 0.000046746 0.001255212 70 6 0.000022045 -0.000034757 0.000080032 71 1 -0.000153550 0.000324778 0.000410100 72 1 0.000032542 -0.000052371 0.000116204 73 1 -0.000083211 -0.000065370 -0.000022054 74 6 -0.000065492 -0.000151872 0.000034524 75 1 0.000072465 0.000001689 -0.000106644 76 1 -0.000052626 0.000009712 -0.000043512 77 1 -0.000115019 0.000076740 0.000138258 78 6 -0.000130041 -0.000032006 0.000154410 79 1 0.000060833 0.000339403 0.000083684 80 1 0.000142341 0.000069457 0.000028410 81 1 0.000296756 -0.000461514 -0.000112095 82 6 0.000333833 -0.000132252 -0.000029650 83 1 0.000358343 0.000446090 -0.000222165 84 6 -0.000245308 0.000055955 -0.000295846 85 1 0.000025949 0.000027680 0.000012490 86 1 -0.000074554 -0.000048422 0.000005260 87 1 -0.000029590 0.000096987 0.000039674 88 6 0.000180081 0.000306169 0.000212600 89 6 0.000240050 -0.000263966 -0.000082383 90 1 0.000279297 0.000175094 0.000098709 91 6 0.000248472 0.000083820 0.000204997 92 1 -0.000012188 0.000016725 0.000064465 93 6 0.000088662 -0.000161280 -0.000066286 94 1 -0.000019219 -0.000050256 0.000023755 95 6 -0.000179896 -0.000214188 -0.000414598 96 6 -0.000230755 0.000012056 -0.000281457 97 1 0.000684277 -0.000481046 0.000694545 98 6 0.000052045 0.000106471 0.000056813 99 1 -0.000012911 0.000103571 -0.000050892 100 1 -0.000003213 0.000036353 -0.000010696 101 1 -0.000031539 -0.000029727 -0.000000382 102 6 -0.000047398 0.000106395 0.000009673 103 1 -0.000032700 -0.000005404 0.000011482 104 1 -0.000013502 0.000019629 0.000000907 105 1 -0.000052458 0.000005087 0.000018586 106 6 -0.000148025 0.000203403 -0.000565849 107 1 0.000238455 0.000272516 -0.000775493 108 6 -0.000394853 0.000016774 0.000018144 109 1 0.000153683 -0.000039819 -0.000068812 110 1 0.000012767 -0.000047699 0.000056368 111 1 -0.000097895 -0.000096910 -0.000170180 112 6 -0.000647975 0.000396774 0.000316805 113 1 0.000238099 0.000237349 -0.000034295 114 1 -0.000006962 0.000050865 0.000045223 115 1 -0.000436874 -0.000071664 -0.000356927 116 33 0.001546545 0.000984092 0.000356986 117 33 -0.002271055 0.001263987 0.003132879 118 6 0.001050107 -0.001124581 -0.000744882 119 50 0.000912281 -0.001347244 -0.001355654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132879 RMS 0.000382325 Leave Link 716 at Thu Oct 12 02:07:48 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 0.007159891 RMS 0.000977300 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 = .97730D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 10 11 DE= 1.13D-04 DEPred=-1.25D-03 R=-9.07D-02 Trust test=-9.07D-02 RLast= 1.19D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00191 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 0.00231 0.00235 Eigenvalues --- 0.00245 0.00256 0.00274 0.00290 0.00372 Eigenvalues --- 0.00387 0.00408 0.00433 0.00451 0.00458 Eigenvalues --- 0.00474 0.00504 0.00640 0.01187 0.01229 Eigenvalues --- 0.01255 0.01266 0.01277 0.01282 0.01310 Eigenvalues --- 0.01337 0.01357 0.01363 0.01433 0.01534 Eigenvalues --- 0.01693 0.01790 0.01844 0.01903 0.01986 Eigenvalues --- 0.02018 0.02031 0.02087 0.02119 0.02122 Eigenvalues --- 0.02123 0.02131 0.02136 0.02137 0.02140 Eigenvalues --- 0.02149 0.02157 0.02160 0.02169 0.02173 Eigenvalues --- 0.02187 0.02189 0.02203 0.02207 0.03265 Eigenvalues --- 0.03521 0.03593 0.03603 0.03646 0.03662 Eigenvalues --- 0.03720 0.03965 0.04334 0.04571 0.04703 Eigenvalues --- 0.04823 0.04831 0.04850 0.04858 0.04866 Eigenvalues --- 0.04888 0.04952 0.05151 0.05357 0.05372 Eigenvalues --- 0.05386 0.05399 0.05406 0.05407 0.05411 Eigenvalues --- 0.05416 0.05420 0.05433 0.05476 0.05478 Eigenvalues --- 0.05483 0.05485 0.05487 0.05502 0.05516 Eigenvalues --- 0.05522 0.05531 0.05544 0.05558 0.05562 Eigenvalues --- 0.05566 0.05566 0.05569 0.05570 0.05570 Eigenvalues --- 0.05573 0.05584 0.05584 0.05597 0.05599 Eigenvalues --- 0.05602 0.05606 0.05612 0.05653 0.05682 Eigenvalues --- 0.05753 0.05817 0.06437 0.08918 0.10341 Eigenvalues --- 0.10954 0.13694 0.14219 0.14424 0.15068 Eigenvalues --- 0.15876 0.15961 0.15980 0.15995 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 0.16004 Eigenvalues --- 0.16007 0.16013 0.16027 0.16040 0.16253 Eigenvalues --- 0.16465 0.16710 0.16873 0.16919 0.16951 Eigenvalues --- 0.16978 0.16994 0.17340 0.17795 0.18235 Eigenvalues --- 0.18306 0.18351 0.18388 0.18460 0.18627 Eigenvalues --- 0.19020 0.19381 0.20047 0.21009 0.22087 Eigenvalues --- 0.22093 0.22101 0.22215 0.23390 0.23455 Eigenvalues --- 0.23467 0.23485 0.23703 0.24825 0.24847 Eigenvalues --- 0.24882 0.24905 0.24929 0.24945 0.24974 Eigenvalues --- 0.24988 0.24993 0.24996 0.25072 0.26999 Eigenvalues --- 0.28195 0.28209 0.28268 0.28298 0.28318 Eigenvalues --- 0.28323 0.28351 0.28369 0.28386 0.28450 Eigenvalues --- 0.28459 0.28476 0.28477 0.28573 0.28645 Eigenvalues --- 0.29011 0.29476 0.29563 0.29690 0.29810 Eigenvalues --- 0.29863 0.29929 0.30162 0.30471 0.33387 Eigenvalues --- 0.33617 0.33739 0.33757 0.33775 0.33787 Eigenvalues --- 0.33794 0.33798 0.33809 0.33813 0.33819 Eigenvalues --- 0.33823 0.33824 0.33826 0.33828 0.33831 Eigenvalues --- 0.33832 0.33842 0.33845 0.33849 0.33851 Eigenvalues --- 0.33852 0.33862 0.33866 0.33879 0.33880 Eigenvalues --- 0.33882 0.33893 0.33902 0.33912 0.33925 Eigenvalues --- 0.33930 0.33932 0.33934 0.33945 0.33945 Eigenvalues --- 0.33953 0.33956 0.33976 0.34027 0.34064 Eigenvalues --- 0.34075 0.34094 0.34104 0.34145 0.34169 Eigenvalues --- 0.34195 0.34208 0.34219 0.34233 0.34251 Eigenvalues --- 0.34266 0.34313 0.34434 0.34497 0.34854 Eigenvalues --- 0.34909 0.34927 0.34939 0.34942 0.34943 Eigenvalues --- 0.34982 0.34993 0.35024 0.35038 0.35042 Eigenvalues --- 0.35075 0.35082 0.36242 0.37921 0.38896 Eigenvalues --- 0.39463 0.39821 0.40156 0.40192 0.40917 Eigenvalues --- 0.42751 0.42877 0.43185 0.43401 0.43689 Eigenvalues --- 0.45269 0.45349 0.45358 0.45444 0.45489 Eigenvalues --- 0.45603 0.45617 0.45707 0.46638 0.46685 Eigenvalues --- 0.46830 0.46858 0.47868 0.63045 0.64870 Eigenvalues --- 1.25308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.04106751D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.13D-04 SmlDif= 1.00D-05 RMS Error= 0.2511099748D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50162 0.49838 Iteration 1 RMS(Cart)= 0.41000680 RMS(Int)= 0.02092617 Iteration 2 RMS(Cart)= 0.28324385 RMS(Int)= 0.00578723 Iteration 3 RMS(Cart)= 0.06338309 RMS(Int)= 0.00034637 Iteration 4 RMS(Cart)= 0.00118387 RMS(Int)= 0.00019555 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00019555 ITry= 1 IFail=0 DXMaxC= 2.54D+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 2.67902 0.00195 -0.00200 0.01655 0.01456 2.69357 R2 2.67945 0.00093 -0.00113 0.00776 0.00666 2.68611 R3 3.72464 0.00129 -0.00868 0.05693 0.04826 3.77289 R4 2.65054 0.00027 0.00012 0.00072 0.00082 2.65136 R5 2.88303 -0.00010 -0.00064 -0.00071 -0.00135 2.88169 R6 2.05703 -0.00005 0.00007 0.00041 0.00048 2.05751 R7 2.63056 -0.00023 0.00007 -0.00364 -0.00360 2.62696 R8 2.05791 0.00002 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2.07569 R27 2.07533 -0.00003 0.00015 0.00026 0.00041 2.07574 R28 2.07477 -0.00018 0.00025 -0.00007 0.00018 2.07494 R29 2.07593 0.00006 -0.00006 0.00027 0.00022 2.07614 R30 2.07777 0.00002 0.00004 0.00014 0.00018 2.07795 R31 2.68281 -0.00229 -0.00176 0.01572 0.01397 2.69678 R32 2.68220 -0.00095 -0.00195 0.00524 0.00330 2.68550 R33 3.75230 -0.00158 -0.00607 0.03387 0.02780 3.78011 R34 2.64977 0.00077 0.00003 0.00270 0.00273 2.65250 R35 2.88597 0.00026 -0.00006 0.00657 0.00651 2.89248 R36 2.05690 -0.00030 0.00014 -0.00106 -0.00092 2.05599 R37 2.62930 0.00063 0.00041 -0.00304 -0.00264 2.62666 R38 2.05767 0.00004 -0.00001 0.00016 0.00015 2.05782 R39 2.62979 0.00019 0.00046 -0.00591 -0.00545 2.62434 R40 2.05699 -0.00019 0.00011 -0.00022 -0.00011 2.05688 R41 2.64944 0.00049 0.00018 0.00086 0.00104 2.65047 R42 2.88068 0.00188 -0.00001 0.00138 0.00136 2.88204 R43 2.06967 0.00022 0.00020 -0.00216 -0.00196 2.06771 R44 2.91459 0.00037 -0.00021 -0.00055 -0.00076 2.91383 R45 2.91375 0.00028 -0.00049 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0.00016 -0.00186 0.11749 0.11564 -2.56706 D174 -0.61538 0.00026 -0.00220 0.11609 0.11389 -0.50149 D175 -3.11818 -0.00006 0.00038 -0.00007 0.00037 -3.11781 D176 0.02674 -0.00018 -0.00052 -0.01086 -0.01136 0.01539 D177 0.00797 0.00000 -0.00009 -0.00417 -0.00426 0.00371 D178 -3.13030 -0.00012 -0.00098 -0.01496 -0.01598 3.13690 D179 3.13020 0.00031 0.00109 0.02434 0.02547 -3.12752 D180 -0.00131 0.00009 0.00078 0.01651 0.01737 0.01607 D181 -0.00807 0.00018 0.00019 0.01354 0.01374 0.00567 D182 -3.13958 -0.00003 -0.00011 0.00571 0.00564 -3.13393 D183 -0.03117 0.00016 0.00059 0.00162 0.00214 -0.02903 D184 3.10241 0.00065 0.00112 0.03931 0.04051 -3.14027 D185 3.12044 -0.00006 0.00029 -0.00614 -0.00589 3.11454 D186 -0.02918 0.00043 0.00082 0.03156 0.03248 0.00330 D187 0.07971 0.00000 -0.00197 0.04106 0.03902 0.11874 D188 -1.97552 0.00078 -0.00175 0.06338 0.06157 -1.91395 D189 2.13228 0.00032 -0.00130 0.05182 0.05046 2.18274 D190 -3.05338 -0.00055 -0.00254 0.00107 -0.00141 -3.05480 D191 1.17457 0.00024 -0.00231 0.02339 0.02114 1.19571 D192 -1.00081 -0.00023 -0.00187 0.01183 0.01002 -0.99079 D193 1.03426 -0.00016 -0.00041 0.00690 0.00650 1.04076 D194 -1.06923 -0.00021 -0.00029 0.00542 0.00514 -1.06409 D195 3.12801 -0.00029 -0.00033 0.00222 0.00192 3.12993 D196 -1.03449 0.00030 -0.00049 0.01994 0.01942 -1.01507 D197 -3.13798 0.00026 -0.00037 0.01846 0.01806 -3.11992 D198 1.05926 0.00018 -0.00041 0.01527 0.01484 1.07410 D199 -3.06666 0.00010 -0.00058 0.01797 0.01739 -3.04926 D200 1.11304 0.00006 -0.00046 0.01649 0.01604 1.12908 D201 -0.97290 -0.00002 -0.00049 0.01330 0.01281 -0.96009 D202 -0.97324 0.00006 -0.00044 0.01632 0.01588 -0.95736 D203 -3.06788 -0.00001 -0.00055 0.01346 0.01291 -3.05497 D204 1.12774 -0.00002 -0.00063 0.01241 0.01179 1.13953 D205 1.09498 0.00022 0.00011 0.02137 0.02149 1.11647 D206 -0.99965 0.00015 0.00001 0.01851 0.01852 -0.98113 D207 -3.08722 0.00014 -0.00007 0.01746 0.01739 -3.06982 D208 3.12938 -0.00006 -0.00022 0.00825 0.00803 3.13741 D209 1.03475 -0.00012 -0.00032 0.00539 0.00505 1.03980 D210 -1.05282 -0.00013 -0.00040 0.00434 0.00393 -1.04889 D211 1.01264 0.00005 0.00044 -0.01203 -0.01158 1.00106 D212 -1.01558 -0.00006 0.00005 -0.01112 -0.01107 -1.02665 D213 -3.04249 0.00020 0.00068 -0.00408 -0.00340 -3.04589 D214 -1.07733 -0.00008 0.00058 -0.01546 -0.01488 -1.09221 D215 -3.10555 -0.00019 0.00019 -0.01456 -0.01436 -3.11991 D216 1.15073 0.00007 0.00082 -0.00752 -0.00670 1.14403 D217 3.10809 0.00001 0.00036 -0.01471 -0.01434 3.09375 D218 1.07987 -0.00010 -0.00003 -0.01380 -0.01383 1.06604 D219 -0.94704 0.00016 0.00060 -0.00676 -0.00616 -0.95320 D220 -0.90269 -0.00013 0.00000 0.00900 0.00899 -0.89370 D221 -2.99556 -0.00010 -0.00007 0.01019 0.01012 -2.98544 D222 1.21068 -0.00005 -0.00016 0.01201 0.01185 1.22253 D223 -3.08959 0.00001 -0.00044 0.00368 0.00325 -3.08634 D224 1.10072 0.00004 -0.00050 0.00488 0.00438 1.10510 D225 -0.97622 0.00009 -0.00059 0.00669 0.00611 -0.97011 D226 1.16890 0.00006 0.00012 0.00911 0.00922 1.17813 D227 -0.92397 0.00009 0.00006 0.01030 0.01035 -0.91362 D228 -3.00091 0.00014 -0.00003 0.01212 0.01208 -2.98883 D229 0.00934 -0.00001 0.00116 0.00921 0.01042 0.01976 D230 3.13954 -0.00008 0.00168 0.01411 0.01584 -3.12781 D231 3.13040 -0.00004 -0.00056 -0.00388 -0.00448 3.12592 D232 -0.02258 -0.00012 -0.00004 0.00102 0.00094 -0.02164 D233 -2.83104 0.00040 -0.00289 0.09343 0.09057 -2.74048 D234 -0.78929 0.00032 -0.00344 0.09481 0.09139 -0.69790 D235 1.42639 0.00074 -0.00329 0.10144 0.09814 1.52453 D236 0.33207 0.00037 -0.00108 0.10698 0.10589 0.43796 D237 2.37383 0.00030 -0.00163 0.10835 0.10671 2.48054 D238 -1.69368 0.00072 -0.00148 0.11499 0.11346 -1.58021 D239 -0.00351 0.00005 0.00046 0.00035 0.00084 -0.00267 D240 -3.09384 0.00013 0.00160 0.01058 0.01210 -3.08174 D241 3.11613 0.00011 -0.00138 -0.01345 -0.01476 3.10137 D242 0.02580 0.00019 -0.00025 -0.00322 -0.00350 0.02230 D243 -3.12299 0.00001 -0.00010 -0.00572 -0.00580 -3.12879 D244 0.02177 0.00005 -0.00012 -0.00162 -0.00171 0.02005 D245 0.00717 -0.00006 0.00042 -0.00076 -0.00034 0.00683 D246 -3.13126 -0.00002 0.00040 0.00334 0.00375 -3.12752 D247 3.14148 -0.00009 0.00046 -0.00190 -0.00144 3.14004 D248 0.00557 0.00007 -0.00017 0.00078 0.00063 0.00620 D249 0.00306 -0.00005 0.00044 0.00220 0.00265 0.00571 D250 -3.13285 0.00011 -0.00018 0.00488 0.00472 -3.12813 D251 3.12182 -0.00033 0.00179 -0.00820 -0.00638 3.11544 D252 -0.03107 -0.00012 0.00060 0.00053 0.00110 -0.02998 D253 -0.01414 -0.00017 0.00117 -0.00554 -0.00433 -0.01847 D254 3.11615 0.00004 -0.00002 0.00319 0.00315 3.11930 D255 -3.03460 0.00012 -0.00065 -0.01303 -0.01367 -3.04827 D256 1.18911 0.00004 -0.00029 -0.01657 -0.01686 1.17225 D257 -0.99196 -0.00003 -0.00020 -0.01633 -0.01653 -1.00850 D258 0.11892 -0.00009 0.00062 -0.02214 -0.02152 0.09740 D259 -1.94056 -0.00016 0.00098 -0.02568 -0.02471 -1.96526 D260 2.16155 -0.00024 0.00107 -0.02544 -0.02438 2.13717 D261 0.02963 0.00006 -0.00073 -0.00115 -0.00187 0.02775 D262 3.12514 -0.00033 -0.00177 -0.01114 -0.01299 3.11215 D263 -3.12415 0.00028 -0.00203 0.00808 0.00612 -3.11803 D264 -0.02863 -0.00011 -0.00307 -0.00191 -0.00500 -0.03363 D265 1.02187 0.00012 -0.00004 0.01070 0.01066 1.03253 D266 -1.08218 0.00005 0.00004 0.00878 0.00882 -1.07336 D267 3.11608 0.00006 -0.00004 0.00900 0.00896 3.12504 D268 -1.04996 -0.00001 -0.00010 0.00372 0.00362 -1.04634 D269 3.12918 -0.00008 -0.00002 0.00179 0.00178 3.13096 D270 1.04425 -0.00007 -0.00009 0.00201 0.00192 1.04617 D271 -3.07474 0.00007 -0.00016 0.01006 0.00989 -3.06485 D272 1.10439 0.00000 -0.00008 0.00813 0.00805 1.11244 D273 -0.98054 0.00001 -0.00016 0.00836 0.00820 -0.97234 D274 -0.97752 0.00013 -0.00019 -0.00203 -0.00222 -0.97974 D275 -3.07221 0.00014 -0.00033 -0.00227 -0.00260 -3.07480 D276 1.12587 0.00010 -0.00031 -0.00314 -0.00345 1.12242 D277 1.08868 0.00000 0.00036 0.00052 0.00088 1.08956 D278 -1.00601 0.00001 0.00022 0.00028 0.00050 -1.00551 D279 -3.09112 -0.00002 0.00024 -0.00060 -0.00036 -3.09147 D280 3.12501 -0.00013 0.00012 -0.00343 -0.00331 3.12170 D281 1.03032 -0.00011 -0.00002 -0.00367 -0.00369 1.02663 D282 -1.05479 -0.00015 0.00000 -0.00454 -0.00455 -1.05933 D283 -0.90610 0.00018 0.00041 0.00632 0.00674 -0.89936 D284 -2.99920 0.00019 0.00033 0.00646 0.00681 -2.99239 D285 1.20341 0.00023 0.00024 0.00689 0.00715 1.21055 D286 1.14687 -0.00002 -0.00077 0.00728 0.00651 1.15338 D287 -0.94623 -0.00001 -0.00084 0.00742 0.00658 -0.93965 D288 -3.02681 0.00002 -0.00094 0.00785 0.00691 -3.01989 D289 -3.11793 -0.00016 0.00003 0.00779 0.00780 -3.11014 D290 1.07215 -0.00015 -0.00005 0.00793 0.00787 1.08002 D291 -1.00843 -0.00012 -0.00014 0.00836 0.00820 -1.00022 D292 1.03942 -0.00042 -0.00100 0.01557 0.01459 1.05400 D293 -1.05656 -0.00033 -0.00104 0.01804 0.01702 -1.03955 D294 3.13385 -0.00051 -0.00105 0.01490 0.01386 -3.13547 D295 -0.99181 0.00007 -0.00049 0.02400 0.02351 -0.96830 D296 -3.08778 0.00015 -0.00053 0.02647 0.02594 -3.06184 D297 1.10263 -0.00002 -0.00054 0.02333 0.02278 1.12541 D298 -3.00368 0.00021 -0.00106 0.02362 0.02255 -2.98113 D299 1.18353 0.00030 -0.00110 0.02608 0.02497 1.20850 D300 -0.90924 0.00012 -0.00111 0.02295 0.02182 -0.88743 D301 -3.07703 0.00209 -0.00169 0.14248 0.14094 -2.93609 D302 -0.10727 0.00131 -0.00111 0.10128 0.10002 -0.00725 D303 -2.06449 0.00123 0.00811 -0.26430 -0.25698 -2.32147 D304 1.12633 0.00140 0.00918 -0.25401 -0.24560 0.88073 D305 -0.36738 -0.00116 -0.00106 -0.34829 -0.34858 -0.71596 D306 2.82344 -0.00099 0.00001 -0.33800 -0.33720 2.48623 D307 -2.71202 -0.00528 -0.02057 0.37380 0.35414 -2.35787 D308 1.80385 -0.00159 -0.01024 0.45387 0.44272 2.24657 Item Value Threshold Converged? Maximum Force 0.007160 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 2.539456 0.001800 NO RMS Displacement 0.637959 0.001200 NO Predicted change in Energy=-2.104236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 02:07:50 2017, MaxMem= 2147483648 cpu: 8.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.60D-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 6 0 -3.672219 -0.426439 -1.036043 2 6 0 -4.048347 -1.800826 -1.071955 3 6 0 -5.314678 -2.145475 -1.568085 4 1 0 -5.603579 -3.194988 -1.590797 5 6 0 -6.207518 -1.180384 -2.019629 6 1 0 -7.187338 -1.471425 -2.395479 7 6 0 -5.836590 0.159883 -1.988724 8 1 0 -6.532166 0.918988 -2.341759 9 6 0 -4.579933 0.558591 -1.511679 10 6 0 -4.272980 2.046969 -1.528810 11 1 0 -3.223165 2.161030 -1.247648 12 6 0 -5.125236 2.811407 -0.498331 13 1 0 -4.953874 2.434210 0.513956 14 1 0 -6.193427 2.708444 -0.735929 15 1 0 -4.869590 3.879383 -0.516558 16 6 0 -4.428193 2.655436 -2.934345 17 1 0 -3.805623 2.121840 -3.664369 18 1 0 -4.123032 3.710758 -2.918378 19 1 0 -5.471366 2.612641 -3.275636 20 6 0 -3.173725 -2.954995 -0.594128 21 1 0 -2.321456 -2.529425 -0.058957 22 6 0 -3.901344 -3.893425 0.386807 23 1 0 -4.303192 -3.336446 1.240750 24 1 0 -3.199043 -4.649408 0.763313 25 1 0 -4.732586 -4.422320 -0.098850 26 6 0 -2.613494 -3.748749 -1.788429 27 1 0 -2.043481 -3.093536 -2.460303 28 1 0 -3.428046 -4.203844 -2.368447 29 1 0 -1.948564 -4.551177 -1.437571 30 6 0 -2.352546 0.990732 1.434995 31 6 0 -2.018009 2.349308 1.715886 32 6 0 -2.554485 2.937462 2.871952 33 1 0 -2.328577 3.981519 3.078379 34 6 0 -3.363991 2.228412 3.751705 35 1 0 -3.773381 2.713687 4.636424 36 6 0 -3.630217 0.888844 3.500138 37 1 0 -4.238453 0.319212 4.200356 38 6 0 -3.129280 0.242661 2.360527 39 6 0 -1.129274 3.264113 0.869647 40 1 0 -0.728748 2.692362 0.027081 41 6 0 0.069940 3.783988 1.687674 42 1 0 0.661119 2.953676 2.090403 43 1 0 -0.263751 4.420729 2.517607 44 1 0 0.719444 4.387811 1.043117 45 6 0 -1.913768 4.469516 0.306875 46 1 0 -2.750757 4.162969 -0.325353 47 1 0 -1.246673 5.102326 -0.293381 48 1 0 -2.314862 5.078457 1.128540 49 6 0 -3.476579 -1.235019 2.212872 50 1 0 -2.898336 -1.644166 1.381446 51 6 0 -4.974659 -1.429393 1.905647 52 1 0 -5.265235 -0.923961 0.980535 53 1 0 -5.580214 -1.028640 2.730154 54 1 0 -5.205696 -2.497576 1.800883 55 6 0 -3.088585 -2.038489 3.471508 56 1 0 -2.039369 -1.878480 3.739425 57 1 0 -3.243609 -3.110836 3.290740 58 1 0 -3.711487 -1.749119 4.328334 59 6 0 3.008116 0.995631 -0.881547 60 6 0 3.170872 2.408217 -0.849432 61 6 0 4.065407 3.015328 -1.742602 62 1 0 4.186826 4.096206 -1.732350 63 6 0 4.823150 2.255584 -2.631252 64 1 0 5.529661 2.740770 -3.303256 65 6 0 4.676743 0.872636 -2.645468 66 1 0 5.277130 0.274592 -3.329699 67 6 0 3.765879 0.224265 -1.795074 68 6 0 3.688352 -1.296913 -1.893122 69 1 0 2.884090 -1.642140 -1.244081 70 6 0 4.975914 -1.960876 -1.370963 71 1 0 5.147671 -1.693270 -0.322083 72 1 0 5.843129 -1.642019 -1.965574 73 1 0 4.893293 -3.054348 -1.439848 74 6 0 3.359148 -1.765738 -3.325317 75 1 0 2.437975 -1.295002 -3.696074 76 1 0 3.223527 -2.856234 -3.343126 77 1 0 4.169604 -1.511926 -4.020103 78 6 0 0.964909 3.557620 -0.467036 79 1 0 0.433103 2.615940 -0.656783 80 1 0 1.036220 4.108747 -1.414858 81 1 0 0.367878 4.150893 0.238815 82 6 0 2.370526 3.289476 0.105809 83 1 0 2.228530 2.721327 1.032072 84 6 0 3.060143 4.606845 0.497516 85 1 0 4.082389 4.426349 0.853687 86 1 0 2.489478 5.091481 1.301198 87 1 0 3.107279 5.312709 -0.342679 88 6 0 2.687214 -2.651270 1.233658 89 6 0 3.641853 -3.538038 1.756761 90 1 0 3.381174 -4.586950 1.880792 91 6 0 4.914530 -3.104310 2.112444 92 1 0 5.646734 -3.808136 2.505669 93 6 0 5.236591 -1.759495 1.967620 94 1 0 6.229844 -1.410634 2.244817 95 6 0 4.306738 -0.828891 1.478518 96 6 0 4.784667 0.622473 1.404727 97 1 0 3.948425 1.255438 1.102685 98 6 0 5.894959 0.793062 0.350191 99 1 0 5.540794 0.493793 -0.641520 100 1 0 6.770920 0.182701 0.611540 101 1 0 6.211582 1.843903 0.301441 102 6 0 5.239525 1.143670 2.782024 103 1 0 4.437564 1.038133 3.524406 104 1 0 5.511199 2.205764 2.708564 105 1 0 6.117792 0.595268 3.147956 106 6 0 1.318140 -3.217802 0.892281 107 1 0 0.870019 -2.545987 0.146635 108 6 0 1.348610 -4.611654 0.241051 109 1 0 2.033697 -4.627058 -0.615883 110 1 0 0.341293 -4.875576 -0.108650 111 1 0 1.667384 -5.387416 0.949264 112 6 0 0.399435 -3.182593 2.121960 113 1 0 0.262433 -2.152585 2.473394 114 1 0 0.836507 -3.773625 2.938146 115 1 0 -0.589270 -3.594495 1.889743 116 33 0 -1.898086 0.143092 -0.318959 117 33 0 1.731134 0.151241 0.446047 118 6 0 3.016119 -1.280876 1.088373 119 50 0 0.144213 -0.664143 -1.636667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0723579 0.0398563 0.0354406 Leave Link 202 at Thu Oct 12 02:07:50 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9449.1557926524 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= -0.3486209884 Hartrees. Nuclear repulsion after empirical dispersion term = 9448.8071716639 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 02:07:51 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 131759 LenP2D= 275121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.72D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.75D-07 NDBF= 7214 NBFD= 7214 NRank= 7141 NBFDU= 7141 S*AI*S= 14.8540440415 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1507 1507 1507 1507 1507 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 02:13:13 2017, MaxMem= 2147483648 cpu: 2568.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 02:13:13 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995694 -0.083771 -0.023850 -0.031736 Ang= -10.64 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.58247358961 Leave Link 401 at Thu Oct 12 02:13:39 2017, MaxMem= 2147483648 cpu: 208.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6345.54817156483 DIIS: error= 1.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6345.54817156483 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-01 BMatP= 5.62D-01 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.06D-03 MaxDP=1.15D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 1.05D-03 CP: 9.81D-01 E= -6344.63602805361 Delta-E= 0.912143511221 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6345.54817156483 IErMin= 1 ErrMin= 1.70D-02 ErrMax= 3.66D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D+00 BMatP= 5.62D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D+00 0.144D+00 Coeff: 0.856D+00 0.144D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.02D-04 MaxDP=7.88D-02 DE= 9.12D-01 OVMax= 2.82D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 7.10D-04 CP: 9.87D-01 3.48D-01 E= -6346.31105622789 Delta-E= -1.675028174279 Rises=F Damp=F DIIS: error= 4.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.31105622789 IErMin= 3 ErrMin= 4.30D-03 ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-01 BMatP= 5.62D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-01 0.113D+00 0.804D+00 Coeff: 0.823D-01 0.113D+00 0.804D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=9.84D-02 DE=-1.68D+00 OVMax= 2.24D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.12D-04 CP: 9.81D-01 5.72D-01 5.73D-01 E= -6346.31418505346 Delta-E= -0.003128825578 Rises=F Damp=F DIIS: error= 5.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.31418505346 IErMin= 3 ErrMin= 4.30D-03 ErrMax= 5.34D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.37D-02 BMatP= 1.11D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-01 0.329D-01 0.513D+00 0.444D+00 Coeff: 0.100D-01 0.329D-01 0.513D+00 0.444D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.84D-04 MaxDP=7.62D-02 DE=-3.13D-03 OVMax= 2.45D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.47D-04 CP: 9.84D-01 4.70D-01 7.73D-01 1.70D-02 E= -6346.39588828970 Delta-E= -0.081703236234 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.39588828970 IErMin= 5 ErrMin= 3.53D-03 ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-02 BMatP= 9.37D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02 0.886D-02 0.318D+00 0.364D+00 0.308D+00 Coeff: 0.106D-02 0.886D-02 0.318D+00 0.364D+00 0.308D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=4.41D-02 DE=-8.17D-02 OVMax= 1.52D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 7.55D-05 CP: 9.85D-01 4.70D-01 7.66D-01 3.68D-01 1.79D-01 E= -6346.43274376661 Delta-E= -0.036855476914 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.43274376661 IErMin= 6 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-03 BMatP= 3.24D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.387D-02 0.196D+00 0.244D+00 0.248D+00 0.309D+00 Coeff: -0.428D-03 0.387D-02 0.196D+00 0.244D+00 0.248D+00 0.309D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.75D-05 MaxDP=1.69D-02 DE=-3.69D-02 OVMax= 4.70D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 2.84D-05 CP: 9.84D-01 4.70D-01 7.69D-01 3.49D-01 3.67D-01 CP: 2.84D-01 E= -6346.43765434710 Delta-E= -0.004910580492 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.43765434710 IErMin= 7 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-04 BMatP= 4.24D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.128D-02 0.917D-01 0.120D+00 0.131D+00 0.251D+00 Coeff-Com: 0.405D+00 Coeff: -0.313D-03 0.128D-02 0.917D-01 0.120D+00 0.131D+00 0.251D+00 Coeff: 0.405D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.47D-03 DE=-4.91D-03 OVMax= 1.37D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.84D-01 4.73D-01 7.63D-01 3.70D-01 3.48D-01 CP: 3.83D-01 5.46D-01 E= -6346.43822577573 Delta-E= -0.000571428631 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.43822577573 IErMin= 8 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-04 BMatP= 5.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.118D-03 0.200D-01 0.303D-01 0.348D-01 0.119D+00 Coeff-Com: 0.320D+00 0.477D+00 Coeff: -0.125D-03 0.118D-03 0.200D-01 0.303D-01 0.348D-01 0.119D+00 Coeff: 0.320D+00 0.477D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=1.91D-03 DE=-5.71D-04 OVMax= 4.43D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 4.61D-06 CP: 9.84D-01 4.72D-01 7.66D-01 3.61D-01 3.54D-01 CP: 3.83D-01 6.44D-01 5.89D-01 E= -6346.43832809259 Delta-E= -0.000102316853 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.43832809259 IErMin= 9 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-05 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04-0.854D-05 0.496D-02 0.930D-02 0.981D-02 0.590D-01 Coeff-Com: 0.171D+00 0.321D+00 0.425D+00 Coeff: -0.593D-04-0.854D-05 0.496D-02 0.930D-02 0.981D-02 0.590D-01 Coeff: 0.171D+00 0.321D+00 0.425D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=6.35D-04 DE=-1.02D-04 OVMax= 2.20D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -6346.43994104808 Delta-E= -0.001612955495 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.43994104808 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-05 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=6.35D-04 DE=-1.61D-03 OVMax= 1.85D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -6346.43992519477 Delta-E= 0.000015853309 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.43994104808 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-05 BMatP= 1.04D-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= 0.066 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=5.08D-04 DE= 1.59D-05 OVMax= 2.15D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 4.89D-06 CP: 1.00D+00 9.56D-01 E= -6346.43994304284 Delta-E= -0.000017848062 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.43994304284 IErMin= 1 ErrMin= 3.91D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-01 0.355D+00 0.604D+00 Coeff: 0.401D-01 0.355D+00 0.604D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=3.16D-04 DE=-1.78D-05 OVMax= 9.77D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 9.86D-01 6.28D-01 E= -6346.43995101934 Delta-E= -0.000007976501 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.43995101934 IErMin= 4 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-07 BMatP= 7.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.236D+00 0.436D+00 0.330D+00 Coeff: -0.211D-02 0.236D+00 0.436D+00 0.330D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=1.80D-04 DE=-7.98D-06 OVMax= 5.38D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.87D-01 6.54D-01 5.90D-01 E= -6346.43995187842 Delta-E= -0.000000859081 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.43995187842 IErMin= 5 ErrMin= 4.36D-06 ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.94D-08 BMatP= 8.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-02 0.131D+00 0.248D+00 0.243D+00 0.383D+00 Coeff: -0.464D-02 0.131D+00 0.248D+00 0.243D+00 0.383D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=9.00D-05 DE=-8.59D-07 OVMax= 2.82D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 9.87D-01 6.60D-01 6.23D-01 4.73D-01 E= -6346.43995195005 Delta-E= -0.000000071628 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.43995195005 IErMin= 6 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-08 BMatP= 6.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.778D-01 0.149D+00 0.158D+00 0.323D+00 0.296D+00 Coeff: -0.378D-02 0.778D-01 0.149D+00 0.158D+00 0.323D+00 0.296D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=3.58D-05 DE=-7.16D-08 OVMax= 1.18D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 9.87D-01 6.57D-01 5.80D-01 5.70D-01 CP: 4.94D-01 E= -6346.43995197676 Delta-E= -0.000000026714 Rises=F Damp=F DIIS: error= 9.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.43995197676 IErMin= 7 ErrMin= 9.19D-07 ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.339D-01 0.653D-01 0.745D-01 0.188D+00 0.248D+00 Coeff-Com: 0.393D+00 Coeff: -0.197D-02 0.339D-01 0.653D-01 0.745D-01 0.188D+00 0.248D+00 Coeff: 0.393D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=1.08D-05 DE=-2.67D-08 OVMax= 2.75D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 9.87D-01 6.58D-01 5.73D-01 5.36D-01 CP: 5.70D-01 6.72D-01 E= -6346.43995198033 Delta-E= -0.000000003569 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.43995198033 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-03 0.934D-02 0.180D-01 0.220D-01 0.689D-01 0.112D+00 Coeff-Com: 0.269D+00 0.502D+00 Coeff: -0.664D-03 0.934D-02 0.180D-01 0.220D-01 0.689D-01 0.112D+00 Coeff: 0.269D+00 0.502D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.69D-06 DE=-3.57D-09 OVMax= 1.01D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 9.87D-09 CP: 1.00D+00 9.88D-01 6.57D-01 5.73D-01 5.51D-01 CP: 5.50D-01 7.16D-01 7.36D-01 E= -6346.43995198057 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.43995198057 IErMin= 9 ErrMin= 8.88D-08 ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.216D-02 0.418D-02 0.592D-02 0.231D-01 0.455D-01 Coeff-Com: 0.127D+00 0.339D+00 0.454D+00 Coeff: -0.202D-03 0.216D-02 0.418D-02 0.592D-02 0.231D-01 0.455D-01 Coeff: 0.127D+00 0.339D+00 0.454D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=1.36D-06 DE=-2.44D-10 OVMax= 3.97D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 3.70D-09 CP: 1.00D+00 9.88D-01 6.58D-01 5.75D-01 5.48D-01 CP: 5.62D-01 7.04D-01 7.39D-01 7.03D-01 E= -6346.43995198047 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.43995198057 IErMin=10 ErrMin= 2.93D-08 ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-12 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-04 0.397D-03 0.786D-03 0.148D-02 0.753D-02 0.179D-01 Coeff-Com: 0.539D-01 0.171D+00 0.303D+00 0.444D+00 Coeff: -0.629D-04 0.397D-03 0.786D-03 0.148D-02 0.753D-02 0.179D-01 Coeff: 0.539D-01 0.171D+00 0.303D+00 0.444D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.90D-09 MaxDP=2.62D-07 DE= 1.00D-10 OVMax= 9.52D-07 SCF Done: E(RB97D) = -6346.43995198 A.U. after 19 cycles NFock= 19 Conv=0.19D-08 -V/T= 2.0025 KE= 6.330728499097D+03 PE=-3.393961116540D+04 EE= 1.181363554266D+04 Leave Link 502 at Thu Oct 12 02:22:23 2017, MaxMem= 2147483648 cpu: 4150.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 131759 LenP2D= 275121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 02:22:27 2017, MaxMem= 2147483648 cpu: 31.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 02:22:27 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 02:23:33 2017, MaxMem= 2147483648 cpu: 526.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-7.60641449D-01-3.47043422D-02 7.07250961D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001840613 -0.001441851 -0.002362077 2 6 0.001472983 0.000880001 -0.001387706 3 6 0.000759731 0.000002696 -0.001410099 4 1 0.000226528 0.000676001 -0.000330285 5 6 -0.000421351 0.000025870 -0.000307304 6 1 -0.000065887 0.000036984 0.000058305 7 6 -0.000638916 -0.000278911 0.000834193 8 1 0.000176862 0.000265452 0.000107819 9 6 0.000261543 -0.001766035 0.001091221 10 6 0.000656016 0.000408351 0.001152340 11 1 0.003273141 0.001914868 0.001149007 12 6 -0.000644588 -0.000215247 -0.001394832 13 1 0.000225059 -0.000874733 0.001637291 14 1 0.000122982 0.000183409 0.000281447 15 1 -0.001006737 0.000082206 -0.000032010 16 6 0.000544232 0.000495193 -0.000645068 17 1 -0.000201104 0.000058719 0.000082576 18 1 0.000061914 -0.000031151 -0.000112814 19 1 0.000078945 -0.000105236 0.000066123 20 6 0.001021268 -0.001594647 -0.001445917 21 1 0.003069753 -0.001265062 -0.001908452 22 6 0.003774759 -0.007746426 -0.000268536 23 1 0.010179645 -0.017694200 -0.009393663 24 1 0.000546645 -0.000922922 -0.000895372 25 1 0.000466611 -0.000445561 0.000093966 26 6 0.000864082 -0.000005774 -0.001013105 27 1 0.000363674 0.000319549 -0.000180874 28 1 -0.000030450 0.000161027 0.000102919 29 1 -0.000249673 0.000178873 0.000003840 30 6 0.001467706 0.002961129 0.000147798 31 6 -0.002827092 0.002996262 0.002436236 32 6 -0.001505394 -0.001062057 0.001744900 33 1 0.000103277 -0.000452886 0.000262995 34 6 -0.000150545 0.001097963 0.000795055 35 1 -0.000005620 0.000129446 0.000027242 36 6 -0.000381171 -0.000440497 -0.000057527 37 1 0.000034020 0.000460739 -0.000468777 38 6 -0.001350485 0.001506305 -0.000127930 39 6 -0.031874870 -0.008616235 0.011631806 40 1 -0.026233838 0.002588585 0.014928697 41 6 -0.031578690 0.017330413 0.080919703 42 1 -0.002710615 0.002369662 0.000101368 43 1 -0.006323117 -0.004109900 0.006103077 44 1 -0.001300409 0.029308532 0.091162971 45 6 -0.001945314 0.000769496 0.001082619 46 1 0.000243506 -0.001973787 -0.000298036 47 1 -0.001347744 0.001300089 -0.000954882 48 1 0.000205536 -0.000113113 -0.000256334 49 6 -0.000023794 0.001956568 0.000511625 50 1 -0.000132204 0.003419059 0.003496713 51 6 -0.006070666 0.011059918 0.006347230 52 1 -0.000673634 0.000148925 0.001426241 53 1 0.000314067 0.001009603 0.000425708 54 1 -0.008994223 0.014937754 0.005283494 55 6 -0.000682907 -0.001064705 -0.000429298 56 1 0.001328188 0.000060356 0.000045727 57 1 -0.000118642 0.000165573 -0.000150552 58 1 0.000460398 -0.000634459 0.000065095 59 6 -0.005755244 0.001356420 -0.006482532 60 6 -0.000844479 0.003360238 -0.005904260 61 6 -0.000446291 -0.000972555 0.002135199 62 1 -0.000301319 -0.000435906 0.000172711 63 6 -0.000045754 -0.002401478 -0.001256484 64 1 -0.000034877 -0.000125245 0.000029177 65 6 -0.003350669 0.001699209 -0.007657054 66 1 -0.000228001 -0.000080086 0.000550538 67 6 -0.006068481 -0.001243539 -0.004783625 68 6 0.000915494 -0.000524602 -0.002751871 69 1 -0.001194621 -0.001056658 -0.001087986 70 6 0.001540789 -0.002159687 -0.001880819 71 1 0.002055596 -0.005250798 -0.010562139 72 1 0.000082506 -0.000080981 -0.000537786 73 1 -0.000233514 0.000285352 -0.000460162 74 6 0.000215070 0.000384358 0.000117950 75 1 0.000127409 -0.000023202 0.000049147 76 1 0.000325913 0.000083188 0.000185344 77 1 0.000296720 -0.000321360 -0.000513180 78 6 0.045283950 -0.016487481 -0.083419146 79 1 0.021737011 -0.000430560 -0.010317047 80 1 0.006506083 -0.005656401 -0.006041741 81 1 0.018150662 -0.029900146 -0.104822868 82 6 0.004116315 -0.002977461 -0.005674698 83 1 0.004238368 -0.002060150 -0.001039789 84 6 0.001521062 0.000850325 -0.001033922 85 1 -0.000276596 0.000511171 0.000583038 86 1 0.003017758 0.000934025 0.000634081 87 1 -0.000275302 -0.000545631 -0.000426744 88 6 0.000876422 -0.001527572 0.001262758 89 6 -0.000196155 0.000530693 -0.001120097 90 1 0.000438283 0.000187355 -0.000053084 91 6 0.001050530 0.000845956 0.000965291 92 1 -0.000008670 0.000009236 -0.000162543 93 6 -0.001715732 0.000216183 0.005620522 94 1 -0.000051439 -0.000013304 -0.000424776 95 6 -0.002371940 0.002642561 0.006445775 96 6 0.000908255 0.001118154 0.003643130 97 1 0.003341129 -0.001769685 0.004511552 98 6 0.003203122 0.000941565 0.003459425 99 1 0.007039415 0.003213779 0.010373818 100 1 -0.000011878 0.000138368 0.000603843 101 1 -0.000425564 -0.000428607 0.000396010 102 6 0.000341922 -0.001027651 0.001160210 103 1 -0.000058502 -0.000004745 0.000158859 104 1 0.000047892 0.000092913 -0.000334645 105 1 0.000036001 0.000235160 0.000195520 106 6 -0.000842909 0.003352472 -0.004645514 107 1 -0.000490807 0.000321416 -0.000404398 108 6 -0.000514591 0.000075498 0.000574661 109 1 0.000108884 -0.000299851 -0.000162007 110 1 0.000141726 0.000082483 -0.000024449 111 1 -0.000409435 -0.000096946 0.000020041 112 6 -0.001093807 0.000914718 0.001772988 113 1 0.000669441 0.000273387 0.000628512 114 1 0.000031069 0.000043124 0.000333260 115 1 -0.001506902 -0.000741283 -0.001214666 116 33 -0.001845333 0.000735966 0.000682166 117 33 0.003764598 0.002373962 0.002611930 118 6 -0.000812007 0.003587728 0.002786068 119 50 -0.001691354 -0.001163576 0.002760612 ------------------------------------------------------------------- Cartesian Forces: Max 0.104822868 RMS 0.011066679 Leave Link 716 at Thu Oct 12 02:23:33 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 0.944554530 RMS 0.101556946 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 = .10156D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 11 12 10 DE= 2.08D-01 DEPred=-2.10D-03 R=-9.87D+01 Trust test=-9.87D+01 RLast= 1.09D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83184. Iteration 1 RMS(Cart)= 0.35639343 RMS(Int)= 0.01443136 Iteration 2 RMS(Cart)= 0.23093724 RMS(Int)= 0.00358955 Iteration 3 RMS(Cart)= 0.01503832 RMS(Int)= 0.00002106 Iteration 4 RMS(Cart)= 0.00003711 RMS(Int)= 0.00001878 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001878 ITry= 1 IFail=0 DXMaxC= 2.30D+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 2.69357 0.01379 -0.01545 0.00000 -0.01545 2.67812 R2 2.68611 -0.00655 -0.00742 0.00000 -0.00743 2.67868 R3 3.77289 -0.00629 -0.05462 0.00000 -0.05462 3.71827 R4 2.65136 -0.00026 -0.00048 0.00000 -0.00048 2.65088 R5 2.88169 0.02518 0.00005 0.00000 0.00005 2.88174 R6 2.05751 -0.00073 -0.00028 0.00000 -0.00028 2.05723 R7 2.62696 0.00342 0.00311 0.00000 0.00311 2.63007 R8 2.05800 0.00003 -0.00009 0.00000 -0.00009 2.05790 R9 2.62859 0.00356 0.00330 0.00000 0.00331 2.63190 R10 2.05685 0.00004 0.00029 0.00000 0.00029 2.05715 R11 2.64948 0.00070 -0.00038 0.00000 -0.00038 2.64910 R12 2.87200 0.00245 0.00770 0.00000 0.00770 2.87970 R13 2.06506 0.00359 0.00619 0.00000 0.00619 2.07125 R14 2.91079 0.00050 0.00047 0.00000 0.00047 2.91126 R15 2.90910 0.00071 0.00080 0.00000 0.00080 2.90991 R16 2.06696 0.00181 0.00255 0.00000 0.00255 2.06951 R17 2.07705 -0.00020 0.00007 0.00000 0.00007 2.07712 R18 2.07548 -0.00023 0.00032 0.00000 0.00032 2.07580 R19 2.07462 -0.00019 -0.00021 0.00000 -0.00021 2.07441 R20 2.07619 0.00000 -0.00003 0.00000 -0.00003 2.07616 R21 2.07571 -0.00010 -0.00013 0.00000 -0.00013 2.07558 R22 2.06481 0.00092 0.00400 0.00000 0.00400 2.06881 R23 2.91062 -0.00194 0.00188 0.00000 0.00188 2.91249 R24 2.90936 0.00070 0.00104 0.00000 0.00104 2.91040 R25 2.07089 -0.02127 0.00018 0.00000 0.00018 2.07107 R26 2.07569 0.00052 0.00036 0.00000 0.00036 2.07604 R27 2.07574 -0.00018 -0.00010 0.00000 -0.00010 2.07564 R28 2.07494 0.00049 0.00026 0.00000 0.00026 2.07521 R29 2.07614 -0.00010 -0.00027 0.00000 -0.00027 2.07587 R30 2.07795 -0.00026 -0.00009 0.00000 -0.00009 2.07786 R31 2.69678 0.14814 -0.01456 0.00000 -0.01456 2.68222 R32 2.68550 0.09039 -0.00599 0.00000 -0.00599 2.67951 R33 3.78011 0.25433 -0.03326 0.00000 -0.03326 3.74685 R34 2.65250 0.03126 -0.00222 0.00000 -0.00222 2.65028 R35 2.89248 -0.16544 -0.00552 0.00000 -0.00552 2.88696 R36 2.05599 -0.00038 0.00100 0.00000 0.00100 2.05699 R37 2.62666 -0.08368 0.00288 0.00000 0.00288 2.62954 R38 2.05782 0.00009 -0.00014 0.00000 -0.00014 2.05768 R39 2.62434 -0.11541 0.00531 0.00000 0.00531 2.62965 R40 2.05688 -0.00051 0.00027 0.00000 0.00027 2.05716 R41 2.65047 -0.03482 -0.00056 0.00000 -0.00056 2.64991 R42 2.88204 -0.02551 -0.00116 0.00000 -0.00116 2.88088 R43 2.06771 -0.02163 0.00196 0.00000 0.00196 2.06967 R44 2.91383 0.08091 0.00028 0.00000 0.00028 2.91411 R45 2.91847 0.00140 -0.00475 0.00000 -0.00475 2.91372 R46 2.07104 -0.00295 -0.00092 0.00000 -0.00092 2.07012 R47 2.07490 0.00319 0.00165 0.00000 0.00165 2.07654 R48 2.07174 -0.04264 0.00240 0.00000 0.00240 2.07414 R49 2.06511 0.00058 0.00561 0.00000 0.00561 2.07072 R50 2.07506 0.00022 0.00127 0.00000 0.00127 2.07634 R51 2.07596 -0.00032 0.00003 0.00000 0.00003 2.07599 R52 2.06408 -0.00412 0.00376 0.00000 0.00376 2.06783 R53 2.91313 0.00915 -0.00056 0.00000 -0.00056 2.91257 R54 2.91549 0.00038 -0.00072 0.00000 -0.00072 2.91477 R55 2.06640 -0.00112 0.00036 0.00000 0.00036 2.06676 R56 2.07622 0.00059 0.00048 0.00000 0.00048 2.07670 R57 2.07472 -0.01189 0.00024 0.00000 0.00024 2.07496 R58 2.06857 0.00128 0.00162 0.00000 0.00162 2.07019 R59 2.07581 -0.00013 0.00016 0.00000 0.00016 2.07597 R60 2.07517 -0.00048 0.00020 0.00000 0.00020 2.07536 R61 2.68774 0.04432 -0.00404 0.00000 -0.00404 2.68370 R62 2.67498 0.06655 0.00368 0.00000 0.00368 2.67866 R63 3.82929 0.20870 -0.03133 0.00000 -0.03133 3.79796 R64 2.65002 0.01250 -0.00105 0.00000 -0.00104 2.64898 R65 2.88433 -0.20139 0.00250 0.00000 0.00250 2.88683 R66 2.05550 -0.00050 0.00010 0.00000 0.00010 2.05560 R67 2.63282 -0.04680 0.00044 0.00000 0.00044 2.63326 R68 2.05811 -0.00008 -0.00004 0.00000 -0.00004 2.05808 R69 2.62814 -0.06428 0.00100 0.00000 0.00100 2.62913 R70 2.05823 -0.00036 -0.00025 0.00000 -0.00025 2.05799 R71 2.65453 -0.01321 -0.00141 0.00000 -0.00142 2.65311 R72 2.88430 0.00733 -0.00021 0.00000 -0.00021 2.88409 R73 2.05909 0.00054 0.00253 0.00000 0.00253 2.06161 R74 2.91000 -0.00012 0.00048 0.00000 0.00048 2.91048 R75 2.91493 -0.00008 0.00005 0.00000 0.00005 2.91498 R76 2.07118 -0.01142 -0.00193 0.00000 -0.00193 2.06925 R77 2.07637 0.00033 0.00018 0.00000 0.00018 2.07655 R78 2.07634 -0.00027 -0.00031 0.00000 -0.00031 2.07603 R79 2.07665 -0.00013 -0.00054 0.00000 -0.00054 2.07610 R80 2.07689 -0.00013 -0.00009 0.00000 -0.00009 2.07680 R81 2.07353 0.00051 0.00109 0.00000 0.00109 2.07462 R82 2.07490 -0.01010 0.00128 0.00000 0.00128 2.07618 R83 2.07629 0.00429 0.00000 0.00000 0.00000 2.07629 R84 2.07581 -0.08539 0.00184 0.00000 0.00184 2.07766 R85 2.91276 0.00360 0.00184 0.00000 0.00184 2.91460 R86 2.07088 -0.00103 0.00336 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-3.11014 -0.00031 -0.00644 0.00000 -0.00644 -3.11658 D290 1.08002 -0.00029 -0.00662 0.00000 -0.00662 1.07339 D291 -1.00022 -0.00008 -0.00706 0.00000 -0.00706 -1.00728 D292 1.05400 -0.00072 -0.01380 0.00000 -0.01380 1.04020 D293 -1.03955 -0.00053 -0.01588 0.00000 -0.01589 -1.05543 D294 -3.13547 -0.00058 -0.01328 0.00000 -0.01328 3.13443 D295 -0.96830 -0.00026 -0.02038 0.00000 -0.02038 -0.98867 D296 -3.06184 -0.00007 -0.02246 0.00000 -0.02246 -3.08430 D297 1.12541 -0.00011 -0.01985 0.00000 -0.01985 1.10556 D298 -2.98113 0.00006 -0.02053 0.00000 -0.02053 -3.00167 D299 1.20850 0.00026 -0.02261 0.00000 -0.02261 1.18589 D300 -0.88743 0.00021 -0.02001 0.00000 -0.02001 -0.90743 D301 -2.93609 -0.47922 -0.12007 0.00000 -0.12008 -3.05617 D302 -0.00725 -0.75517 -0.08506 0.00000 -0.08505 -0.09230 D303 -2.32147 0.19710 0.22730 0.00000 0.22737 -2.09410 D304 0.88073 0.21816 0.21962 0.00000 0.21968 1.10041 D305 -0.71596 -0.13474 0.28820 0.00000 0.28813 -0.42783 D306 2.48623 -0.11369 0.28051 0.00000 0.28044 2.76668 D307 -2.35787 -0.94455 -0.32892 0.00000 -0.32901 -2.68688 D308 2.24657 -0.53729 -0.38536 0.00000 -0.38527 1.86129 Item Value Threshold Converged? Maximum Force 0.944555 0.000450 NO RMS Force 0.101557 0.000300 NO Maximum Displacement 2.296981 0.001800 NO RMS Displacement 0.554129 0.001200 NO Predicted change in Energy=-1.994339D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 02:23:38 2017, MaxMem= 2147483648 cpu: 32.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.67D-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 6 0 -3.628693 -0.333199 -1.059686 2 6 0 -3.963968 -1.698283 -1.240215 3 6 0 -5.230497 -2.014189 -1.753943 4 1 0 -5.493198 -3.060005 -1.903580 5 6 0 -6.157287 -1.022388 -2.061238 6 1 0 -7.139378 -1.291535 -2.447203 7 6 0 -5.820429 0.315652 -1.871748 8 1 0 -6.544035 1.093623 -2.108798 9 6 0 -4.559194 0.685653 -1.384356 10 6 0 -4.271953 2.171592 -1.206408 11 1 0 -3.207635 2.275983 -0.966248 12 6 0 -5.075006 2.755340 -0.028400 13 1 0 -4.835139 2.235094 0.904944 14 1 0 -6.153939 2.660511 -0.215695 15 1 0 -4.839565 3.820678 0.099068 16 6 0 -4.514820 2.972714 -2.498838 17 1 0 -3.932602 2.558775 -3.332316 18 1 0 -4.217372 4.019695 -2.349159 19 1 0 -5.575882 2.962748 -2.782416 20 6 0 -3.028025 -2.856571 -0.911806 21 1 0 -2.174784 -2.449882 -0.359450 22 6 0 -3.684937 -3.920658 -0.010941 23 1 0 -4.085212 -3.470431 0.904600 24 1 0 -2.940255 -4.677864 0.270120 25 1 0 -4.506592 -4.435176 -0.527271 26 6 0 -2.476647 -3.498190 -2.198764 27 1 0 -1.958732 -2.752396 -2.816415 28 1 0 -3.292015 -3.929412 -2.795364 29 1 0 -1.766460 -4.300844 -1.952990 30 6 0 -2.295850 1.057025 1.386637 31 6 0 -1.840939 2.377037 1.642048 32 6 0 -2.332277 3.040352 2.775853 33 1 0 -2.002685 4.059897 2.967563 34 6 0 -3.218899 2.425175 3.654325 35 1 0 -3.592117 2.963269 4.524276 36 6 0 -3.609351 1.109855 3.422175 37 1 0 -4.281615 0.613854 4.120099 38 6 0 -3.156119 0.398886 2.301694 39 6 0 -0.846161 3.146359 0.774598 40 1 0 -0.485047 2.486851 -0.021740 41 6 0 0.377954 3.590366 1.600678 42 1 0 0.886593 2.727303 2.043891 43 1 0 0.080143 4.278114 2.404297 44 1 0 1.092768 4.112806 0.951988 45 6 0 -1.503794 4.371722 0.108725 46 1 0 -2.359085 4.082264 -0.512100 47 1 0 -0.773607 4.891109 -0.527133 48 1 0 -1.858660 5.079193 0.870571 49 6 0 -3.630227 -1.042497 2.154287 50 1 0 -3.093399 -1.497728 1.316453 51 6 0 -5.141409 -1.104263 1.857609 52 1 0 -5.392090 -0.562361 0.941288 53 1 0 -5.704238 -0.663119 2.692048 54 1 0 -5.465317 -2.147035 1.742015 55 6 0 -3.301683 -1.878894 3.407916 56 1 0 -2.241511 -1.799772 3.672277 57 1 0 -3.538054 -2.935419 3.221615 58 1 0 -3.898537 -1.547928 4.268349 59 6 0 3.270216 0.576816 -1.129329 60 6 0 3.673122 1.900831 -1.447905 61 6 0 4.726023 2.094220 -2.352884 62 1 0 5.036799 3.105432 -2.606123 63 6 0 5.396909 1.012654 -2.920211 64 1 0 6.227472 1.180793 -3.604320 65 6 0 4.997683 -0.282517 -2.605877 66 1 0 5.516766 -1.129870 -3.051470 67 6 0 3.928141 -0.525962 -1.729558 68 6 0 3.551258 -1.985206 -1.489072 69 1 0 2.659030 -2.012855 -0.861893 70 6 0 4.660026 -2.735038 -0.727177 71 1 0 4.851631 -2.264183 0.242671 72 1 0 5.591660 -2.735629 -1.309890 73 1 0 4.363144 -3.778202 -0.552341 74 6 0 3.201812 -2.708126 -2.806157 75 1 0 2.403048 -2.181094 -3.345780 76 1 0 2.861737 -3.731369 -2.593754 77 1 0 4.074378 -2.771276 -3.469402 78 6 0 1.753079 3.501984 -1.741753 79 1 0 1.050884 2.661099 -1.824866 80 1 0 2.083102 3.772395 -2.754253 81 1 0 1.214808 4.357551 -1.309248 82 6 0 2.963002 3.121046 -0.864377 83 1 0 2.562377 2.829979 0.115213 84 6 0 3.876074 4.336612 -0.629081 85 1 0 4.764502 4.055687 -0.049151 86 1 0 3.324917 5.107505 -0.073774 87 1 0 4.210116 4.787611 -1.573339 88 6 0 2.168189 -2.280930 1.677089 89 6 0 2.857511 -3.103960 2.580931 90 1 0 2.464747 -4.094972 2.800349 91 6 0 4.034884 -2.683355 3.190852 92 1 0 4.564600 -3.342263 3.877227 93 6 0 4.524407 -1.410232 2.917091 94 1 0 5.445378 -1.073233 3.389848 95 6 0 3.854582 -0.539065 2.045318 96 6 0 4.478885 0.843012 1.843171 97 1 0 3.802608 1.447153 1.230344 98 6 0 5.818747 0.743523 1.088931 99 1 0 5.681692 0.268752 0.111677 100 1 0 6.543503 0.154288 1.668384 101 1 0 6.240020 1.746006 0.931317 102 6 0 4.644121 1.596485 3.177392 103 1 0 3.683146 1.679037 3.701725 104 1 0 5.028640 2.608556 2.989571 105 1 0 5.353220 1.084331 3.841441 106 6 0 0.889506 -2.835038 1.070550 107 1 0 0.673799 -2.238192 0.175231 108 6 0 1.001930 -4.293347 0.592037 109 1 0 1.868965 -4.422397 -0.067662 110 1 0 0.094131 -4.569185 0.038164 111 1 0 1.103485 -4.991273 1.433342 112 6 0 -0.300091 -2.644641 2.024440 113 1 0 -0.458535 -1.582516 2.247667 114 1 0 -0.115295 -3.174330 2.969022 115 1 0 -1.222700 -3.038903 1.580986 116 33 0 -1.871457 0.188499 -0.344499 117 33 0 1.781744 0.374458 0.205874 118 6 0 2.668541 -0.984026 1.401357 119 50 0 0.126639 -0.645578 -1.683516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728922 0.0397539 0.0369460 Leave Link 202 at Thu Oct 12 02:23:38 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9485.1640802902 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= -0.3456233219 Hartrees. Nuclear repulsion after empirical dispersion term = 9484.8184569682 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 02:23:39 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132841 LenP2D= 276969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.86D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8299277481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1497 1497 1498 1498 1498 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 02:29:05 2017, MaxMem= 2147483648 cpu: 2593.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 02:29:06 2017, MaxMem= 2147483648 cpu: 4.3 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.022451 -0.004653 -0.005614 Ang= -2.71 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998251 0.047120 0.018158 0.030749 Ang= 6.78 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.68D-01 Max alpha theta= 11.400 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 12 02:29:25 2017, MaxMem= 2147483648 cpu: 134.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64288319314 DIIS: error= 5.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64288319314 IErMin= 1 ErrMin= 5.60D-04 ErrMax= 5.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.603 Goal= None Shift= 0.000 RMSDP=6.92D-05 MaxDP=5.18D-03 OVMax= 6.54D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.92D-05 CP: 1.00D+00 E= -6346.64528493313 Delta-E= -0.002401739992 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64528493313 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.986D-01 0.901D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.983D-01 0.902D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=5.66D-03 DE=-2.40D-03 OVMax= 1.59D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 9.55D-01 E= -6346.64472177600 Delta-E= 0.000563157131 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64528493313 IErMin= 2 ErrMin= 3.10D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 1.79D-04 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: 0.149D-01 0.652D+00 0.333D+00 Coeff-En: 0.000D+00 0.744D+00 0.256D+00 Coeff: 0.487D-02 0.714D+00 0.281D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=6.03D-03 DE= 5.63D-04 OVMax= 1.58D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.80D-06 CP: 1.00D+00 9.91D-01 2.58D-01 E= -6346.64537546691 Delta-E= -0.000653690913 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64537546691 IErMin= 4 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 1.79D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 EnCoef did 3 forward-backward iterations Coeff-Com: 0.158D-02 0.467D+00 0.230D+00 0.301D+00 Coeff-En: 0.000D+00 0.340D+00 0.107D+00 0.553D+00 Coeff: 0.157D-02 0.467D+00 0.230D+00 0.301D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=1.94D-03 DE=-6.54D-04 OVMax= 5.44D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 9.87D-01 3.38D-01 2.71D-01 E= -6346.64547499740 Delta-E= -0.000099530494 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64547499740 IErMin= 5 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 8.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.271D+00 0.132D+00 0.215D+00 0.383D+00 Coeff: -0.204D-03 0.271D+00 0.132D+00 0.215D+00 0.383D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.49D-04 DE=-9.95D-05 OVMax= 8.79D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64730895958 Delta-E= -0.001833962177 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64730895958 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 9.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.49D-04 DE=-1.83D-03 OVMax= 1.34D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -6346.64731328329 Delta-E= -0.000004323705 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64731328329 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 9.31D-06 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= 0.064 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.86D-04 DE=-4.32D-06 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.92D-06 CP: 1.00D+00 1.00D+00 E= -6346.64730470673 Delta-E= 0.000008576559 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64731328329 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 7.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02 0.606D+00 0.384D+00 Coeff: 0.982D-02 0.606D+00 0.384D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=4.62D-04 DE= 8.58D-06 OVMax= 1.34D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.01D+00 4.55D-01 E= -6346.64731816728 Delta-E= -0.000013460556 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64731816728 IErMin= 4 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-07 BMatP= 4.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.444D+00 0.297D+00 0.265D+00 Coeff: -0.600D-02 0.444D+00 0.297D+00 0.265D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=2.82D-04 DE=-1.35D-05 OVMax= 7.91D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 1.00D+00 1.01D+00 4.95D-01 4.34D-01 E= -6346.64731912565 Delta-E= -0.000000958367 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64731912565 IErMin= 5 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 7.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.254D+00 0.173D+00 0.222D+00 0.358D+00 Coeff: -0.653D-02 0.254D+00 0.173D+00 0.222D+00 0.358D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=7.61D-05 DE=-9.58D-07 OVMax= 2.01D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.02D+00 4.71D-01 5.12D-01 6.05D-01 E= -6346.64731924314 Delta-E= -0.000000117489 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64731924314 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 9.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.111D+00 0.764D-01 0.113D+00 0.247D+00 0.456D+00 Coeff: -0.334D-02 0.111D+00 0.764D-01 0.113D+00 0.247D+00 0.456D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.71D-05 DE=-1.17D-07 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.29D-08 CP: 1.00D+00 1.02D+00 4.64D-01 4.86D-01 5.84D-01 CP: 6.41D-01 E= -6346.64731924799 Delta-E= -0.000000004855 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64731924799 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.418D-01 0.295D-01 0.479D-01 0.128D+00 0.370D+00 Coeff-Com: 0.384D+00 Coeff: -0.151D-02 0.418D-01 0.295D-01 0.479D-01 0.128D+00 0.370D+00 Coeff: 0.384D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=4.36D-06 DE=-4.85D-09 OVMax= 1.53D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.02D+00 4.67D-01 4.82D-01 5.81D-01 CP: 7.14D-01 6.43D-01 E= -6346.64731925046 Delta-E= -0.000000002467 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64731925046 IErMin= 8 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03 0.121D-01 0.884D-02 0.162D-01 0.501D-01 0.182D+00 Coeff-Com: 0.252D+00 0.480D+00 Coeff: -0.525D-03 0.121D-01 0.884D-02 0.162D-01 0.501D-01 0.182D+00 Coeff: 0.252D+00 0.480D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.59D-06 DE=-2.47D-09 OVMax= 4.66D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.15D-09 CP: 1.00D+00 1.02D+00 4.67D-01 4.83D-01 5.85D-01 CP: 7.00D-01 6.75D-01 7.81D-01 E= -6346.64731925075 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64731925075 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03 0.389D-02 0.295D-02 0.612D-02 0.206D-01 0.850D-01 Coeff-Com: 0.132D+00 0.341D+00 0.409D+00 Coeff: -0.206D-03 0.389D-02 0.295D-02 0.612D-02 0.206D-01 0.850D-01 Coeff: 0.132D+00 0.341D+00 0.409D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=7.03D-07 DE=-2.91D-10 OVMax= 2.29D-06 SCF Done: E(RB97D) = -6346.64731925 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0026 KE= 6.330022842821D+03 PE=-3.401154265623D+04 EE= 1.185005403719D+04 Leave Link 502 at Thu Oct 12 02:37:12 2017, MaxMem= 2147483648 cpu: 3571.4 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132841 LenP2D= 276969. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 02:37:16 2017, MaxMem= 2147483648 cpu: 31.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 02:37:17 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 02:38:24 2017, MaxMem= 2147483648 cpu: 534.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.24193725D-01-1.73146754D-01 1.03247049D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377362 0.000994196 -0.000010546 2 6 -0.001037028 -0.000942645 -0.001005847 3 6 0.000240824 -0.000376215 0.000136020 4 1 -0.000068260 0.000150139 0.000056498 5 6 -0.000119332 -0.000022916 -0.000145102 6 1 -0.000036275 0.000018680 -0.000018158 7 6 -0.000109373 0.000200004 0.000369523 8 1 0.000037366 -0.000060793 -0.000027475 9 6 -0.001595500 -0.000661865 -0.000313969 10 6 0.000449608 -0.000472522 0.000462761 11 1 -0.000389251 -0.000375487 0.000016251 12 6 0.000018057 0.000067521 -0.000066627 13 1 0.000210659 -0.000290731 0.000448599 14 1 0.000097284 0.000032378 -0.000047369 15 1 -0.000003034 -0.000038113 0.000026060 16 6 0.000024668 0.000005891 -0.000110521 17 1 -0.000008960 0.000041684 0.000012490 18 1 0.000021932 0.000015398 0.000000773 19 1 0.000059616 -0.000047852 0.000013950 20 6 -0.000133381 -0.000650538 -0.000060135 21 1 0.000519077 -0.000608620 0.000018570 22 6 0.000048113 -0.000340884 -0.000034682 23 1 0.000826241 -0.001030345 -0.000811720 24 1 -0.000013906 -0.000057260 -0.000180062 25 1 0.000141462 -0.000030285 0.000163217 26 6 0.000304860 0.000115878 -0.000028396 27 1 -0.000040768 -0.000032119 0.000082784 28 1 -0.000037406 0.000015102 -0.000100330 29 1 -0.000080668 -0.000008993 0.000045095 30 6 0.001531609 0.001300046 -0.000325868 31 6 -0.000181898 -0.000240320 0.000860328 32 6 0.000032360 -0.000148343 0.000272239 33 1 -0.000438527 -0.000265217 0.000106035 34 6 -0.000171955 0.000132160 0.000235129 35 1 -0.000022266 0.000041930 0.000016505 36 6 -0.000586378 0.000383825 0.000038793 37 1 0.000151435 0.000164338 -0.000151699 38 6 -0.000272660 0.000515340 0.000024546 39 6 -0.000193586 -0.000537404 -0.000514762 40 1 -0.000028245 -0.000407332 0.000214649 41 6 0.000472702 0.000808087 -0.000083851 42 1 -0.000078119 -0.000503441 0.000212130 43 1 0.000408983 -0.000133050 -0.000446665 44 1 -0.001018951 0.000226362 0.000835922 45 6 -0.000506140 0.000339861 -0.000223859 46 1 0.000370500 0.000650584 0.000166537 47 1 -0.000628759 -0.000133025 0.000320635 48 1 0.000125697 -0.000004729 -0.000034829 49 6 -0.000091464 -0.000045884 -0.000216752 50 1 -0.000547831 0.000845278 0.000788288 51 6 -0.000280212 0.000450365 0.000439902 52 1 -0.000085735 0.000211690 -0.000266518 53 1 0.000072176 -0.000039025 -0.000051000 54 1 -0.000594385 0.000692151 0.000296089 55 6 -0.000055789 -0.000210954 0.000401473 56 1 -0.000504129 -0.000101920 0.000083940 57 1 -0.000008285 0.000081019 0.000028926 58 1 0.000162142 -0.000091395 -0.000107782 59 6 -0.000787285 0.000643910 -0.001321358 60 6 0.000672919 0.000490123 -0.001321867 61 6 0.000205495 0.000305808 0.000645927 62 1 0.000097845 -0.000138613 -0.000015646 63 6 0.000188027 -0.000317690 0.000117680 64 1 -0.000081455 -0.000007240 -0.000131171 65 6 -0.000208935 0.000210902 -0.000288141 66 1 -0.000002414 0.000158784 -0.000059725 67 6 -0.000218256 0.000014895 -0.000467631 68 6 -0.000447825 -0.000014885 -0.000484435 69 1 0.000146028 -0.000353342 -0.000389592 70 6 0.000148116 -0.000140979 0.000102770 71 1 0.000030660 -0.000188136 -0.000321824 72 1 0.000050451 -0.000175551 0.000077150 73 1 -0.000089905 0.000089801 -0.000081475 74 6 -0.000040384 0.000085360 0.000119858 75 1 0.000127670 -0.000028115 -0.000101928 76 1 0.000048125 0.000052867 -0.000036895 77 1 -0.000018706 -0.000052140 -0.000021730 78 6 0.000052944 0.000122195 -0.000228901 79 1 0.000005309 0.000348625 0.000108877 80 1 0.000198152 0.000064777 0.000048912 81 1 0.000675958 -0.000817098 -0.000381733 82 6 0.000198732 -0.000798323 0.000169080 83 1 0.001110065 0.000041528 -0.000707736 84 6 -0.000237161 0.000042503 -0.000499135 85 1 0.000055882 0.000034701 0.000007441 86 1 -0.000105515 -0.000062931 0.000040274 87 1 -0.000005020 0.000077835 0.000034645 88 6 -0.000047689 -0.000202516 0.001741502 89 6 0.000298892 -0.000127370 -0.000482398 90 1 0.000270663 0.000169873 0.000107851 91 6 0.000213850 0.000048607 0.000358297 92 1 -0.000004288 0.000012187 0.000054100 93 6 -0.000006797 0.000001302 0.000056339 94 1 0.000017559 -0.000049906 -0.000027493 95 6 0.000001756 -0.000051708 0.000297371 96 6 -0.000571384 0.000176232 -0.000220901 97 1 0.000738566 -0.000458641 0.000918255 98 6 0.000206256 0.000170280 0.000056179 99 1 0.000386822 0.000267752 0.000398177 100 1 -0.000089763 0.000036300 0.000022802 101 1 -0.000097007 -0.000087281 0.000006153 102 6 0.000010139 0.000069280 0.000199689 103 1 -0.000032298 0.000008567 0.000032221 104 1 -0.000000544 -0.000035649 -0.000046347 105 1 -0.000064731 0.000045789 0.000055892 106 6 0.000126980 0.000399809 -0.000815423 107 1 -0.000330685 0.000746640 -0.001013037 108 6 -0.000375483 0.000016358 0.000077126 109 1 0.000037303 -0.000106263 -0.000040016 110 1 0.000117306 0.000024584 0.000074463 111 1 -0.000175477 -0.000047681 -0.000078573 112 6 0.000168659 0.000292707 -0.000414580 113 1 0.000737218 -0.000246187 -0.000238402 114 1 -0.000038069 0.000104885 0.000006769 115 1 -0.000130230 0.000037260 -0.000190543 116 33 0.002141623 0.000607863 -0.001400191 117 33 -0.000939038 -0.000425410 0.003099031 118 6 -0.000050955 0.000481023 0.000006824 119 50 -0.000270222 -0.001157940 0.000977038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099031 RMS 0.000445073 Leave Link 716 at Thu Oct 12 02:38:24 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 0.014829775 RMS 0.001323857 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 = .13239D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 11 13 10 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63841. Iteration 1 RMS(Cart)= 0.07242629 RMS(Int)= 0.00034308 Iteration 2 RMS(Cart)= 0.00165835 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000087 ITry= 1 IFail=0 DXMaxC= 2.91D-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 2.67812 0.00358 -0.00199 0.00000 -0.00199 2.67613 R2 2.67868 -0.00082 -0.00095 0.00000 -0.00096 2.67773 R3 3.71827 0.00253 -0.00705 0.00000 -0.00705 3.71122 R4 2.65088 0.00012 -0.00006 0.00000 -0.00006 2.65082 R5 2.88174 0.00268 0.00001 0.00000 0.00001 2.88174 R6 2.05723 -0.00014 -0.00004 0.00000 -0.00004 2.05719 R7 2.63007 0.00038 0.00040 0.00000 0.00040 2.63047 R8 2.05790 0.00003 -0.00001 0.00000 -0.00001 2.05789 R9 2.63190 0.00015 0.00043 0.00000 0.00043 2.63233 R10 2.05715 -0.00006 0.00004 0.00000 0.00004 2.05718 R11 2.64910 -0.00018 -0.00005 0.00000 -0.00005 2.64905 R12 2.87970 -0.00086 0.00099 0.00000 0.00099 2.88069 R13 2.07125 -0.00041 0.00080 0.00000 0.00080 2.07205 R14 2.91126 0.00000 0.00006 0.00000 0.00006 2.91132 R15 2.90991 0.00007 0.00010 0.00000 0.00010 2.91001 R16 2.06951 0.00056 0.00033 0.00000 0.00033 2.06984 R17 2.07712 -0.00009 0.00001 0.00000 0.00001 2.07713 R18 2.07580 -0.00003 0.00004 0.00000 0.00004 2.07584 R19 2.07441 -0.00003 -0.00003 0.00000 -0.00003 2.07438 R20 2.07616 0.00002 0.00000 0.00000 0.00000 2.07616 R21 2.07558 -0.00006 -0.00002 0.00000 -0.00002 2.07556 R22 2.06881 0.00018 0.00052 0.00000 0.00052 2.06932 R23 2.91249 0.00002 0.00024 0.00000 0.00024 2.91273 R24 2.91040 0.00002 0.00013 0.00000 0.00013 2.91053 R25 2.07107 -0.00143 0.00002 0.00000 0.00002 2.07110 R26 2.07604 -0.00002 0.00005 0.00000 0.00005 2.07609 R27 2.07564 -0.00017 -0.00001 0.00000 -0.00001 2.07563 R28 2.07521 -0.00009 0.00003 0.00000 0.00003 2.07524 R29 2.07587 0.00008 -0.00004 0.00000 -0.00004 2.07583 R30 2.07786 -0.00003 -0.00001 0.00000 -0.00001 2.07785 R31 2.68222 0.00127 -0.00188 0.00000 -0.00188 2.68034 R32 2.67951 0.00309 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0.00000 -0.01181 2.37724 D238 -1.67707 0.00050 -0.01250 0.00000 -0.01250 -1.68957 D239 -0.00259 -0.00020 0.00001 0.00000 0.00001 -0.00258 D240 -3.08913 0.00053 -0.00096 0.00000 -0.00096 -3.09009 D241 3.11134 0.00030 0.00129 0.00000 0.00129 3.11263 D242 0.02480 0.00103 0.00032 0.00000 0.00032 0.02512 D243 -3.12414 -0.00007 0.00060 0.00000 0.00060 -3.12354 D244 0.02129 0.00003 0.00016 0.00000 0.00016 0.02145 D245 0.00780 -0.00010 0.00013 0.00000 0.00013 0.00793 D246 -3.12996 0.00000 -0.00031 0.00000 -0.00031 -3.13027 D247 -3.14119 -0.00026 0.00025 0.00000 0.00025 -3.14093 D248 0.00540 -0.00002 -0.00010 0.00000 -0.00010 0.00530 D249 0.00424 -0.00016 -0.00019 0.00000 -0.00019 0.00405 D250 -3.13236 0.00008 -0.00054 0.00000 -0.00054 -3.13290 D251 3.12373 -0.00089 0.00107 0.00000 0.00107 3.12480 D252 -0.02989 -0.00009 0.00001 0.00000 0.00001 -0.02988 D253 -0.01291 -0.00066 0.00072 0.00000 0.00072 -0.01219 D254 3.11665 0.00014 -0.00034 0.00000 -0.00034 3.11631 D255 -3.03798 0.00034 0.00133 0.00000 0.00133 -3.03665 D256 1.18580 -0.00035 0.00175 0.00000 0.00175 1.18754 D257 -0.99509 0.00011 0.00173 0.00000 0.00173 -0.99336 D258 0.11634 -0.00048 0.00244 0.00000 0.00244 0.11878 D259 -1.94307 -0.00116 0.00286 0.00000 0.00286 -1.94021 D260 2.15923 -0.00071 0.00285 0.00000 0.00285 2.16208 D261 0.02809 0.00020 0.00004 0.00000 0.00004 0.02813 D262 3.12001 -0.00086 0.00101 0.00000 0.00101 3.12101 D263 -3.12652 0.00104 -0.00109 0.00000 -0.00109 -3.12761 D264 -0.03460 -0.00003 -0.00012 0.00000 -0.00012 -0.03472 D265 1.02359 0.00029 -0.00115 0.00000 -0.00115 1.02244 D266 -1.08063 0.00023 -0.00094 0.00000 -0.00094 -1.08156 D267 3.11752 0.00034 -0.00097 0.00000 -0.00097 3.11655 D268 -1.04952 -0.00025 -0.00041 0.00000 -0.00041 -1.04993 D269 3.12945 -0.00031 -0.00019 0.00000 -0.00019 3.12926 D270 1.04442 -0.00020 -0.00023 0.00000 -0.00023 1.04419 D271 -3.07336 -0.00006 -0.00110 0.00000 -0.00110 -3.07445 D272 1.10561 -0.00012 -0.00088 0.00000 -0.00088 1.10473 D273 -0.97943 -0.00001 -0.00091 0.00000 -0.00091 -0.98034 D274 -0.97821 0.00018 0.00020 0.00000 0.00020 -0.97801 D275 -3.07319 0.00020 0.00021 0.00000 0.00021 -3.07298 D276 1.12477 0.00019 0.00030 0.00000 0.00030 1.12508 D277 1.08943 -0.00008 -0.00002 0.00000 -0.00002 1.08941 D278 -1.00555 -0.00005 -0.00001 0.00000 -0.00001 -1.00556 D279 -3.09077 -0.00007 0.00009 0.00000 0.00009 -3.09068 D280 3.12465 -0.00017 0.00038 0.00000 0.00038 3.12503 D281 1.02967 -0.00014 0.00039 0.00000 0.00039 1.03006 D282 -1.05555 -0.00016 0.00049 0.00000 0.00049 -1.05507 D283 -0.90429 -0.00009 -0.00063 0.00000 -0.00063 -0.90492 D284 -2.99750 -0.00009 -0.00066 0.00000 -0.00066 -2.99816 D285 1.20501 0.00001 -0.00071 0.00000 -0.00071 1.20429 D286 1.14668 0.00013 -0.00086 0.00000 -0.00086 1.14582 D287 -0.94653 0.00014 -0.00089 0.00000 -0.00089 -0.94742 D288 -3.02721 0.00023 -0.00094 0.00000 -0.00094 -3.02815 D289 -3.11658 -0.00002 -0.00083 0.00000 -0.00083 -3.11741 D290 1.07339 -0.00002 -0.00086 0.00000 -0.00086 1.07254 D291 -1.00728 0.00007 -0.00091 0.00000 -0.00091 -1.00819 D292 1.04020 -0.00054 -0.00178 0.00000 -0.00178 1.03842 D293 -1.05543 -0.00033 -0.00205 0.00000 -0.00205 -1.05748 D294 3.13443 -0.00062 -0.00171 0.00000 -0.00171 3.13272 D295 -0.98867 0.00006 -0.00263 0.00000 -0.00263 -0.99130 D296 -3.08430 0.00027 -0.00290 0.00000 -0.00290 -3.08720 D297 1.10556 -0.00002 -0.00256 0.00000 -0.00256 1.10300 D298 -3.00167 0.00014 -0.00265 0.00000 -0.00265 -3.00432 D299 1.18589 0.00035 -0.00292 0.00000 -0.00292 1.18297 D300 -0.90743 0.00006 -0.00258 0.00000 -0.00258 -0.91002 D301 -3.05617 0.00068 -0.01549 0.00000 -0.01549 -3.07166 D302 -0.09230 -0.00112 -0.01098 0.00000 -0.01098 -0.10328 D303 -2.09410 0.00460 0.02929 0.00000 0.02929 -2.06480 D304 1.10041 0.00547 0.02830 0.00000 0.02830 1.12871 D305 -0.42783 0.00028 0.03724 0.00000 0.03723 -0.39059 D306 2.76668 0.00115 0.03625 0.00000 0.03624 2.80292 D307 -2.68688 -0.00401 -0.04239 0.00000 -0.04240 -2.72928 D308 1.86129 -0.00376 -0.04979 0.00000 -0.04978 1.81151 Item Value Threshold Converged? Maximum Force 0.014830 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.291446 0.001800 NO RMS Displacement 0.073094 0.001200 NO Predicted change in Energy=-1.719590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 02:38:27 2017, MaxMem= 2147483648 cpu: 23.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.99D-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 6 0 -3.620157 -0.336141 -1.063576 2 6 0 -3.951832 -1.700883 -1.245061 3 6 0 -5.218349 -2.018156 -1.757885 4 1 0 -5.478973 -3.064059 -1.910375 5 6 0 -6.147867 -1.027093 -2.060235 6 1 0 -7.130251 -1.297271 -2.444715 7 6 0 -5.813737 0.311409 -1.867551 8 1 0 -6.539646 1.088537 -2.100384 9 6 0 -4.551886 0.682621 -1.382755 10 6 0 -4.265223 2.168504 -1.199009 11 1 0 -3.199304 2.274213 -0.964659 12 6 0 -5.061602 2.743949 -0.012375 13 1 0 -4.814339 2.218268 0.916185 14 1 0 -6.141628 2.648168 -0.192783 15 1 0 -4.827299 3.808957 0.120044 16 6 0 -4.517310 2.976400 -2.485508 17 1 0 -3.940501 2.567236 -3.325065 18 1 0 -4.219492 4.022763 -2.332295 19 1 0 -5.580241 2.967310 -2.761991 20 6 0 -3.009937 -2.855224 -0.919772 21 1 0 -2.156678 -2.444751 -0.369705 22 6 0 -3.659736 -3.922206 -0.016956 23 1 0 -4.059945 -3.473657 0.899451 24 1 0 -2.910937 -4.675964 0.262523 25 1 0 -4.480222 -4.440502 -0.531351 26 6 0 -2.459557 -3.494175 -2.208568 27 1 0 -1.946986 -2.745915 -2.827726 28 1 0 -3.274894 -3.929192 -2.802413 29 1 0 -1.744925 -4.293562 -1.965064 30 6 0 -2.285963 1.081216 1.362038 31 6 0 -1.814470 2.398072 1.597352 32 6 0 -2.299404 3.086095 2.718937 33 1 0 -1.955576 4.103701 2.895758 34 6 0 -3.196622 2.496193 3.604270 35 1 0 -3.564764 3.052622 4.464787 36 6 0 -3.604297 1.182444 3.391464 37 1 0 -4.285325 0.706388 4.094789 38 6 0 -3.157735 0.448315 2.283357 39 6 0 -0.805866 3.135058 0.718529 40 1 0 -0.451089 2.453910 -0.062478 41 6 0 0.421079 3.578639 1.540664 42 1 0 0.917599 2.717412 2.000714 43 1 0 0.128645 4.283559 2.331429 44 1 0 1.144702 4.080695 0.885398 45 6 0 -1.445199 4.353305 0.023179 46 1 0 -2.303071 4.059215 -0.592565 47 1 0 -0.706841 4.848033 -0.622974 48 1 0 -1.792586 5.083124 0.767185 49 6 0 -3.649448 -0.988848 2.154388 50 1 0 -3.118088 -1.461258 1.322264 51 6 0 -5.161276 -1.035610 1.858457 52 1 0 -5.405153 -0.500986 0.936016 53 1 0 -5.718565 -0.578054 2.687805 54 1 0 -5.498068 -2.075568 1.754802 55 6 0 -3.330732 -1.813070 3.418513 56 1 0 -2.269735 -1.742181 3.682360 57 1 0 -3.578533 -2.869181 3.245099 58 1 0 -3.924336 -1.465009 4.274455 59 6 0 3.298321 0.497791 -1.153592 60 6 0 3.731953 1.795739 -1.532205 61 6 0 4.801065 1.922355 -2.429840 62 1 0 5.136022 2.913319 -2.728285 63 6 0 5.456895 0.800463 -2.932889 64 1 0 6.300222 0.917493 -3.612012 65 6 0 5.025509 -0.469235 -2.561920 66 1 0 5.531327 -1.348085 -2.959088 67 6 0 3.939562 -0.647136 -1.690183 68 6 0 3.524761 -2.084723 -1.389334 69 1 0 2.624414 -2.063225 -0.773316 70 6 0 4.607263 -2.826214 -0.582750 71 1 0 4.801707 -2.317370 0.366989 72 1 0 5.543968 -2.875484 -1.155183 73 1 0 4.283313 -3.853042 -0.364730 74 6 0 3.172758 -2.856979 -2.677419 75 1 0 2.391899 -2.336284 -3.248414 76 1 0 2.807025 -3.861888 -2.424086 77 1 0 4.050472 -2.969264 -3.327362 78 6 0 1.859307 3.426302 -1.946273 79 1 0 1.138473 2.599391 -2.008569 80 1 0 2.220349 3.641193 -2.961489 81 1 0 1.332334 4.313902 -1.567417 82 6 0 3.037725 3.057426 -1.021898 83 1 0 2.606151 2.820439 -0.040622 84 6 0 3.975107 4.260263 -0.818314 85 1 0 4.841467 3.984913 -0.203365 86 1 0 3.430248 5.069187 -0.313157 87 1 0 4.343924 4.658841 -1.773167 88 6 0 2.105858 -2.195573 1.760474 89 6 0 2.758807 -2.982309 2.721691 90 1 0 2.353323 -3.961820 2.968224 91 6 0 3.916495 -2.540942 3.354283 92 1 0 4.418605 -3.172676 4.085470 93 6 0 4.422262 -1.282317 3.044822 94 1 0 5.328150 -0.929446 3.534847 95 6 0 3.787908 -0.446189 2.114350 96 6 0 4.425519 0.923647 1.873913 97 1 0 3.772040 1.503274 1.213791 98 6 0 5.788368 0.786573 1.168311 99 1 0 5.680296 0.269902 0.208790 100 1 0 6.491222 0.220583 1.795924 101 1 0 6.219541 1.779691 0.980848 102 6 0 4.551730 1.732909 3.179399 103 1 0 3.574913 1.841332 3.668542 104 1 0 4.947123 2.734615 2.961018 105 1 0 5.236726 1.247092 3.887112 106 6 0 0.847271 -2.771305 1.132618 107 1 0 0.659695 -2.205027 0.211743 108 6 0 0.976757 -4.244493 0.706846 109 1 0 1.864143 -4.393370 0.079193 110 1 0 0.087102 -4.540974 0.134468 111 1 0 1.053065 -4.913473 1.573955 112 6 0 -0.372860 -2.552903 2.041125 113 1 0 -0.539271 -1.484763 2.226624 114 1 0 -0.218769 -3.053252 3.007003 115 1 0 -1.280128 -2.962102 1.579603 116 33 0 -1.865146 0.186881 -0.354166 117 33 0 1.789650 0.397359 0.167202 118 6 0 2.622823 -0.913414 1.448555 119 50 0 0.127262 -0.670477 -1.683172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0729837 0.0397680 0.0371955 Leave Link 202 at Thu Oct 12 02:38:28 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9495.3219584276 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= -0.3449963901 Hartrees. Nuclear repulsion after empirical dispersion term = 9494.9769620374 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 02:38:28 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133055 LenP2D= 277378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.67D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8240170988 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1491 1491 1491 1491 1492 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 02:43:53 2017, MaxMem= 2147483648 cpu: 2583.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 02:43:53 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008972 -0.001730 -0.001990 Ang= -1.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013481 0.002918 0.003628 Ang= 1.63 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.62D-01 Max alpha theta= 1.951 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 12 02:44:04 2017, MaxMem= 2147483648 cpu: 85.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64586258776 DIIS: error= 3.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64586258776 IErMin= 1 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.583 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=5.81D-03 OVMax= 1.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -6346.64587432528 Delta-E= -0.000011737528 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64587432528 IErMin= 2 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-01 0.960D+00 Coeff: 0.396D-01 0.960D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.20D-04 DE=-1.17D-05 OVMax= 7.98D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64772466568 Delta-E= -0.001850340399 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64772466568 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.20D-04 DE=-1.85D-03 OVMax= 3.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -6346.64771282910 Delta-E= 0.000011836579 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64772466568 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D+00 0.404D+00 Coeff: 0.596D+00 0.404D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=1.79D-03 DE= 1.18D-05 OVMax= 4.97D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.79D-06 CP: 1.00D+00 9.42D-01 E= -6346.64771342322 Delta-E= -0.000000594116 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64772466568 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 8.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D+00 0.451D+00 0.440D+00 Coeff: 0.109D+00 0.451D+00 0.440D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=1.30D-03 DE=-5.94D-07 OVMax= 3.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 9.80D-01 4.46D-01 E= -6346.64773165282 Delta-E= -0.000018229604 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64773165282 IErMin= 4 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.319D+00 0.374D+00 0.311D+00 Coeff: -0.362D-02 0.319D+00 0.374D+00 0.311D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.45D-04 DE=-1.82D-05 OVMax= 1.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.88D-07 CP: 1.00D+00 9.83D-01 5.28D-01 3.28D-01 E= -6346.64773626430 Delta-E= -0.000004611480 Rises=F Damp=F DIIS: error= 8.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64773626430 IErMin= 5 ErrMin= 8.59D-06 ErrMax= 8.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-02 0.213D+00 0.252D+00 0.226D+00 0.317D+00 Coeff: -0.741D-02 0.213D+00 0.252D+00 0.226D+00 0.317D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=2.63D-05 DE=-4.61D-06 OVMax= 1.45D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.84D-01 5.25D-01 3.59D-01 7.75D-01 E= -6346.64773641545 Delta-E= -0.000000151149 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64773641545 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.791D-01 0.938D-01 0.881D-01 0.197D+00 0.546D+00 Coeff: -0.345D-02 0.791D-01 0.938D-01 0.881D-01 0.197D+00 0.546D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.96D-05 DE=-1.51D-07 OVMax= 2.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 9.85D-01 5.24D-01 3.52D-01 7.20D-01 CP: 7.16D-01 E= -6346.64773642183 Delta-E= -0.000000006374 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64773642183 IErMin= 7 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.289D-01 0.343D-01 0.335D-01 0.102D+00 0.406D+00 Coeff-Com: 0.396D+00 Coeff: -0.145D-02 0.289D-01 0.343D-01 0.335D-01 0.102D+00 0.406D+00 Coeff: 0.396D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=4.12D-06 DE=-6.37D-09 OVMax= 1.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 9.85D-01 5.25D-01 3.57D-01 7.01D-01 CP: 7.24D-01 7.65D-01 E= -6346.64773642261 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64773642261 IErMin= 8 ErrMin= 4.15D-07 ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.101D-01 0.121D-01 0.122D-01 0.470D-01 0.218D+00 Coeff-Com: 0.299D+00 0.402D+00 Coeff: -0.608D-03 0.101D-01 0.121D-01 0.122D-01 0.470D-01 0.218D+00 Coeff: 0.299D+00 0.402D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.34D-06 DE=-7.88D-10 OVMax= 6.25D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 9.85D-01 5.25D-01 3.55D-01 7.10D-01 CP: 7.24D-01 7.20D-01 6.49D-01 E= -6346.64773642303 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64773642303 IErMin= 9 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.214D-02 0.260D-02 0.272D-02 0.146D-01 0.766D-01 Coeff-Com: 0.133D+00 0.265D+00 0.503D+00 Coeff: -0.170D-03 0.214D-02 0.260D-02 0.272D-02 0.146D-01 0.766D-01 Coeff: 0.133D+00 0.265D+00 0.503D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=9.51D-07 DE=-4.20D-10 OVMax= 1.70D-06 SCF Done: E(RB97D) = -6346.64773642 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0026 KE= 6.330032909298D+03 PE=-3.403188815904D+04 EE= 1.186023055128D+04 Leave Link 502 at Thu Oct 12 02:49:54 2017, MaxMem= 2147483648 cpu: 2784.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 133055 LenP2D= 277378. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 02:49:58 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 Thu Oct 12 02:49:58 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 02:51:05 2017, MaxMem= 2147483648 cpu: 535.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.03812575D-01-1.78934768D-01 1.23233666D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231542 0.001359944 0.000297606 2 6 -0.001235031 -0.001181543 -0.001190232 3 6 0.000167004 -0.000472209 0.000255516 4 1 -0.000095354 0.000080470 0.000098959 5 6 -0.000086568 -0.000018263 -0.000126861 6 1 -0.000030864 0.000021071 -0.000031642 7 6 -0.000049468 0.000277061 0.000275126 8 1 0.000023262 -0.000095461 -0.000038385 9 6 -0.001864574 -0.000487576 -0.000468316 10 6 0.000430679 -0.000520469 0.000348303 11 1 -0.000889420 -0.000667096 -0.000149756 12 6 0.000053087 0.000056322 0.000048244 13 1 0.000063819 -0.000041692 0.000136052 14 1 0.000081602 0.000025630 -0.000097081 15 1 0.000037572 -0.000040434 -0.000014628 16 6 -0.000048453 -0.000072201 -0.000078690 17 1 0.000001070 0.000046325 0.000000769 18 1 0.000020217 0.000009398 0.000022349 19 1 0.000048954 -0.000034736 0.000007703 20 6 -0.000341868 -0.000780014 0.000048876 21 1 -0.000036949 -0.000577137 -0.000037013 22 6 0.000040230 -0.000172421 -0.000224922 23 1 0.000264207 -0.000327431 -0.000289435 24 1 -0.000023456 -0.000022677 -0.000141384 25 1 0.000088286 -0.000006404 0.000158045 26 6 0.000215382 0.000083305 0.000037980 27 1 -0.000082623 -0.000110949 0.000066922 28 1 -0.000045810 0.000009724 -0.000124537 29 1 -0.000054928 -0.000009009 0.000024212 30 6 0.001610093 0.001074977 -0.000374423 31 6 0.000051950 -0.000162610 0.001095448 32 6 0.000083738 -0.000105471 0.000258221 33 1 -0.000513702 -0.000247600 0.000111278 34 6 -0.000165824 -0.000009459 0.000201726 35 1 -0.000039410 0.000024631 0.000021629 36 6 -0.000487485 0.000437131 0.000092953 37 1 0.000137749 0.000154292 -0.000070336 38 6 -0.000065059 0.000274701 0.000105115 39 6 -0.000114052 -0.000184314 -0.000335005 40 1 0.000086340 -0.000183906 0.000242079 41 6 0.000305101 0.000750255 -0.000110363 42 1 -0.000048949 -0.000382796 0.000149170 43 1 0.000531254 -0.000015577 -0.000539895 44 1 -0.000644988 0.000204187 0.000459701 45 6 -0.000537157 0.000397383 -0.000335309 46 1 0.000620608 0.000945242 0.000218913 47 1 -0.000335826 -0.000205833 0.000194636 48 1 0.000059566 -0.000055673 -0.000004753 49 6 -0.000088568 -0.000170973 -0.000227648 50 1 -0.000493843 0.000618998 0.000680975 51 6 -0.000125636 0.000157264 0.000219860 52 1 -0.000100319 0.000168789 -0.000329515 53 1 0.000061218 -0.000047596 -0.000119370 54 1 -0.000120400 0.000189355 0.000023548 55 6 0.000021778 -0.000090146 0.000561975 56 1 -0.000902692 -0.000081921 0.000185202 57 1 -0.000028012 0.000061578 0.000051273 58 1 0.000097523 -0.000048317 -0.000111868 59 6 -0.000415706 0.000160772 -0.000789129 60 6 0.000808847 0.000520218 -0.001009378 61 6 0.000238376 0.000444062 0.000597307 62 1 0.000127047 -0.000128951 -0.000103237 63 6 0.000176074 -0.000156609 0.000117139 64 1 -0.000072856 -0.000010467 -0.000137280 65 6 -0.000078431 0.000194529 -0.000119288 66 1 0.000076591 0.000065278 -0.000052011 67 6 -0.000187418 0.000240381 -0.000493416 68 6 -0.000669967 0.000035337 -0.000225552 69 1 0.000630431 -0.000129442 -0.000381906 70 6 0.000098965 -0.000061874 0.000017609 71 1 -0.000134542 0.000105413 0.000086865 72 1 0.000050390 -0.000102628 0.000088099 73 1 -0.000094531 0.000027258 -0.000043938 74 6 0.000007270 -0.000004078 0.000057301 75 1 0.000095450 0.000006111 -0.000120188 76 1 -0.000027876 0.000023196 -0.000026839 77 1 -0.000122729 0.000062548 0.000114617 78 6 -0.000178592 0.000004911 0.000121781 79 1 -0.000056910 0.000314516 0.000077244 80 1 0.000163629 0.000099839 0.000040034 81 1 0.000290397 -0.000539731 -0.000091684 82 6 0.000310730 -0.000555961 0.000159531 83 1 0.000890850 0.000261474 -0.000562220 84 6 -0.000232362 -0.000013501 -0.000473255 85 1 0.000056528 0.000053059 0.000010573 86 1 -0.000097798 -0.000043232 0.000013891 87 1 -0.000036087 0.000097505 0.000073114 88 6 -0.000130014 -0.000051649 0.001803848 89 6 0.000339665 -0.000154077 -0.000418654 90 1 0.000266109 0.000188589 0.000084252 91 6 0.000188282 0.000030112 0.000277257 92 1 -0.000004775 0.000017687 0.000069225 93 6 0.000188359 -0.000065521 0.000013830 94 1 -0.000018109 -0.000038741 -0.000055563 95 6 0.000109373 -0.000273498 -0.000008942 96 6 -0.000494880 0.000047380 -0.000320112 97 1 0.000667574 -0.000414657 0.000674820 98 6 0.000104048 0.000102435 0.000061636 99 1 0.000107937 0.000124957 0.000075469 100 1 -0.000052862 0.000031558 -0.000004075 101 1 -0.000066132 -0.000072670 -0.000033733 102 6 -0.000013685 0.000142608 0.000111603 103 1 -0.000020628 0.000005655 0.000017529 104 1 -0.000014982 -0.000043950 -0.000023776 105 1 -0.000060221 0.000048281 0.000045117 106 6 -0.000021048 -0.000017911 -0.000239467 107 1 -0.000261694 0.000486486 -0.001014548 108 6 -0.000345483 0.000015005 -0.000008135 109 1 -0.000013510 -0.000001671 0.000012913 110 1 0.000094347 0.000009717 0.000092676 111 1 -0.000119259 -0.000091171 -0.000103566 112 6 0.000726217 0.000166604 -0.000725817 113 1 0.000433636 -0.000132076 -0.000300857 114 1 -0.000035007 0.000091025 -0.000060484 115 1 0.000102247 0.000064789 0.000144570 116 33 0.002739759 0.000503030 -0.001544874 117 33 -0.000859308 -0.000715674 0.002496456 118 6 -0.000261984 0.000059866 0.000105548 119 50 -0.000163199 -0.000830571 0.000701072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739759 RMS 0.000418760 Leave Link 716 at Thu Oct 12 02:51:06 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 0.010847438 RMS 0.000840703 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 = .84070D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 7 6 8 9 11 13 10 14 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00233 0.00245 Eigenvalues --- 0.00255 0.00260 0.00289 0.00348 0.00386 Eigenvalues --- 0.00408 0.00427 0.00433 0.00454 0.00464 Eigenvalues --- 0.00518 0.00634 0.01136 0.01173 0.01233 Eigenvalues --- 0.01243 0.01273 0.01275 0.01295 0.01307 Eigenvalues --- 0.01330 0.01360 0.01407 0.01464 0.01611 Eigenvalues --- 0.01780 0.01852 0.01921 0.01984 0.02013 Eigenvalues --- 0.02027 0.02117 0.02121 0.02122 0.02126 Eigenvalues --- 0.02130 0.02136 0.02138 0.02140 0.02154 Eigenvalues --- 0.02159 0.02168 0.02172 0.02186 0.02188 Eigenvalues --- 0.02201 0.02206 0.02233 0.03010 0.03364 Eigenvalues --- 0.03500 0.03594 0.03636 0.03643 0.03674 Eigenvalues --- 0.03838 0.04071 0.04281 0.04705 0.04817 Eigenvalues --- 0.04834 0.04850 0.04858 0.04866 0.04894 Eigenvalues --- 0.04923 0.05065 0.05349 0.05363 0.05386 Eigenvalues --- 0.05394 0.05406 0.05408 0.05413 0.05417 Eigenvalues --- 0.05419 0.05432 0.05442 0.05477 0.05480 Eigenvalues --- 0.05484 0.05485 0.05489 0.05507 0.05514 Eigenvalues --- 0.05525 0.05533 0.05541 0.05556 0.05559 Eigenvalues --- 0.05565 0.05565 0.05568 0.05569 0.05569 Eigenvalues --- 0.05577 0.05583 0.05595 0.05598 0.05599 Eigenvalues --- 0.05600 0.05613 0.05651 0.05673 0.05723 Eigenvalues --- 0.05756 0.06020 0.07613 0.10201 0.10484 Eigenvalues --- 0.11941 0.13817 0.14256 0.14331 0.15252 Eigenvalues --- 0.15921 0.15959 0.15973 0.15989 0.15996 Eigenvalues --- 0.15998 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 --- 0.16000 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 0.16008 Eigenvalues --- 0.16009 0.16027 0.16047 0.16106 0.16298 Eigenvalues --- 0.16578 0.16783 0.16876 0.16944 0.16961 Eigenvalues --- 0.17031 0.17069 0.17448 0.17959 0.18256 Eigenvalues --- 0.18308 0.18365 0.18388 0.18526 0.18638 Eigenvalues --- 0.19205 0.20220 0.20651 0.21767 0.22071 Eigenvalues --- 0.22104 0.22178 0.22382 0.23284 0.23455 Eigenvalues --- 0.23478 0.23492 0.23604 0.24744 0.24849 Eigenvalues --- 0.24867 0.24908 0.24923 0.24949 0.24975 Eigenvalues --- 0.24986 0.24993 0.25001 0.26458 0.28062 Eigenvalues --- 0.28201 0.28209 0.28276 0.28299 0.28315 Eigenvalues --- 0.28324 0.28356 0.28369 0.28387 0.28450 Eigenvalues --- 0.28464 0.28476 0.28477 0.28575 0.28645 Eigenvalues --- 0.29380 0.29511 0.29618 0.29734 0.29850 Eigenvalues --- 0.29926 0.30031 0.30431 0.31809 0.33552 Eigenvalues --- 0.33653 0.33757 0.33775 0.33787 0.33793 Eigenvalues --- 0.33797 0.33800 0.33808 0.33816 0.33822 Eigenvalues --- 0.33824 0.33824 0.33827 0.33827 0.33831 Eigenvalues --- 0.33839 0.33843 0.33846 0.33849 0.33851 Eigenvalues --- 0.33862 0.33863 0.33866 0.33877 0.33881 Eigenvalues --- 0.33893 0.33901 0.33905 0.33911 0.33923 Eigenvalues --- 0.33928 0.33931 0.33934 0.33941 0.33946 Eigenvalues --- 0.33951 0.33956 0.33970 0.34032 0.34055 Eigenvalues --- 0.34073 0.34095 0.34106 0.34172 0.34184 Eigenvalues --- 0.34198 0.34215 0.34240 0.34250 0.34268 Eigenvalues --- 0.34332 0.34462 0.34526 0.34688 0.34909 Eigenvalues --- 0.34926 0.34938 0.34942 0.34944 0.34979 Eigenvalues --- 0.34988 0.35018 0.35024 0.35037 0.35042 Eigenvalues --- 0.35072 0.35235 0.36717 0.38535 0.39105 Eigenvalues --- 0.39563 0.40024 0.40177 0.40387 0.40983 Eigenvalues --- 0.42637 0.43176 0.43185 0.43429 0.44909 Eigenvalues --- 0.45349 0.45358 0.45440 0.45471 0.45524 Eigenvalues --- 0.45604 0.45661 0.45947 0.46682 0.46690 Eigenvalues --- 0.46840 0.46913 0.58777 0.65331 0.81241 Eigenvalues --- 1.44113 RFO step: Lambda=-3.24610689D-03 EMin= 2.18175038D-03 Quartic linear search produced a step of 0.69291. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.08997237 RMS(Int)= 0.00047105 Iteration 2 RMS(Cart)= 0.00265305 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 ITry= 1 IFail=0 DXMaxC= 4.05D-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 2.67613 0.00415 0.00078 0.00490 0.00568 2.68180 R2 2.67773 0.00048 0.00037 0.00144 0.00182 2.67955 R3 3.71122 0.00460 0.00277 0.01326 0.01603 3.72725 R4 2.65082 0.00014 0.00003 0.00030 0.00032 2.65114 R5 2.88174 0.00135 0.00000 0.00080 0.00080 2.88255 R6 2.05719 -0.00007 0.00001 -0.00001 0.00001 2.05720 R7 2.63047 -0.00010 -0.00016 -0.00066 -0.00082 2.62965 R8 2.05789 0.00003 0.00000 0.00004 0.00004 2.05794 R9 2.63233 -0.00031 -0.00017 -0.00088 -0.00105 2.63128 R10 2.05718 -0.00007 -0.00001 -0.00010 -0.00011 2.05707 R11 2.64905 -0.00020 0.00002 0.00001 0.00003 2.64908 R12 2.88069 -0.00121 -0.00039 -0.00137 -0.00176 2.87894 R13 2.07205 -0.00096 -0.00031 -0.00135 -0.00166 2.07039 R14 2.91132 -0.00006 -0.00002 -0.00008 -0.00010 2.91121 R15 2.91001 0.00000 -0.00004 -0.00010 -0.00015 2.90986 R16 2.06984 0.00015 -0.00013 -0.00036 -0.00049 2.06935 R17 2.07713 -0.00006 0.00000 -0.00005 -0.00005 2.07708 R18 2.07584 -0.00003 -0.00002 -0.00010 -0.00011 2.07573 R19 2.07438 -0.00002 0.00001 0.00008 0.00009 2.07447 R20 2.07616 0.00002 0.00000 0.00001 0.00001 2.07617 R21 2.07556 -0.00005 0.00001 0.00007 0.00008 2.07564 R22 2.06932 -0.00026 -0.00020 -0.00096 -0.00117 2.06816 R23 2.91273 -0.00009 -0.00009 -0.00065 -0.00074 2.91199 R24 2.91053 0.00003 -0.00005 -0.00023 -0.00029 2.91024 R25 2.07110 -0.00048 -0.00001 -0.00034 -0.00035 2.07075 R26 2.07609 -0.00004 -0.00002 -0.00010 -0.00012 2.07596 R27 2.07563 -0.00014 0.00000 -0.00001 -0.00001 2.07562 R28 2.07524 -0.00015 -0.00001 -0.00013 -0.00015 2.07509 R29 2.07583 0.00010 0.00001 0.00009 0.00011 2.07594 R30 2.07785 -0.00002 0.00000 0.00002 0.00002 2.07787 R31 2.68034 0.00201 0.00074 0.00198 0.00271 2.68306 R32 2.67873 0.00248 0.00030 0.00195 0.00225 2.68099 R33 3.74255 0.00383 0.00168 0.00860 0.01029 3.75284 R34 2.64999 0.00054 0.00011 0.00076 0.00088 2.65087 R35 2.88625 0.00057 0.00028 0.00093 0.00121 2.88746 R36 2.05712 -0.00037 -0.00005 -0.00048 -0.00053 2.05658 R37 2.62991 -0.00093 -0.00015 -0.00087 -0.00102 2.62890 R38 2.05766 0.00004 0.00001 0.00006 0.00007 2.05773 R39 2.63033 -0.00123 -0.00027 -0.00145 -0.00172 2.62861 R40 2.05719 -0.00020 -0.00001 -0.00024 -0.00025 2.05694 R41 2.64984 0.00038 0.00003 0.00059 0.00061 2.65045 R42 2.88073 -0.00024 0.00006 0.00096 0.00102 2.88176 R43 2.06992 -0.00003 -0.00010 -0.00011 -0.00021 2.06971 R44 2.91414 0.00025 -0.00001 0.00026 0.00025 2.91439 R45 2.91311 0.00089 0.00024 0.00136 0.00160 2.91471 R46 2.07000 0.00035 0.00005 0.00060 0.00064 2.07064 R47 2.07676 -0.00054 -0.00008 -0.00072 -0.00080 2.07595 R48 2.07445 -0.00061 -0.00012 -0.00093 -0.00105 2.07340 R49 2.07145 -0.00086 -0.00028 -0.00102 -0.00131 2.07014 R50 2.07650 -0.00044 -0.00006 -0.00079 -0.00085 2.07565 R51 2.07600 -0.00006 0.00000 -0.00005 -0.00005 2.07595 R52 2.06832 -0.00102 -0.00019 -0.00125 -0.00144 2.06688 R53 2.91250 0.00031 0.00003 0.00044 0.00047 2.91297 R54 2.91467 0.00050 0.00004 0.00053 0.00057 2.91524 R55 2.06681 0.00038 -0.00002 -0.00016 -0.00018 2.06662 R56 2.07676 -0.00014 -0.00002 -0.00015 -0.00018 2.07659 R57 2.07499 -0.00014 -0.00001 -0.00014 -0.00016 2.07484 R58 2.07040 -0.00083 -0.00008 -0.00009 -0.00017 2.07023 R59 2.07599 -0.00006 -0.00001 -0.00008 -0.00009 2.07590 R60 2.07539 -0.00016 -0.00001 -0.00019 -0.00020 2.07518 R61 2.68318 0.00187 0.00021 0.00194 0.00215 2.68533 R62 2.67913 0.00038 -0.00019 -0.00010 -0.00029 2.67885 R63 3.79391 0.00324 0.00159 0.01400 0.01559 3.80950 R64 2.64884 0.00004 0.00005 0.00036 0.00041 2.64925 R65 2.88715 -0.00095 -0.00013 -0.00089 -0.00102 2.88613 R66 2.05562 -0.00005 -0.00001 -0.00014 -0.00015 2.05547 R67 2.63331 -0.00033 -0.00002 -0.00044 -0.00046 2.63285 R68 2.05807 0.00002 0.00000 0.00002 0.00002 2.05809 R69 2.62926 -0.00049 -0.00005 -0.00081 -0.00086 2.62840 R70 2.05796 0.00000 0.00001 0.00006 0.00007 2.05803 R71 2.65293 0.00015 0.00007 0.00047 0.00054 2.65347 R72 2.88406 -0.00003 0.00001 0.00028 0.00029 2.88435 R73 2.06194 -0.00074 -0.00013 -0.00081 -0.00093 2.06100 R74 2.91055 0.00003 -0.00002 0.00002 -0.00001 2.91054 R75 2.91499 -0.00005 0.00000 -0.00002 -0.00002 2.91497 R76 2.06900 0.00010 0.00010 0.00034 0.00044 2.06944 R77 2.07657 0.00001 -0.00001 -0.00006 -0.00006 2.07651 R78 2.07599 -0.00001 0.00002 0.00001 0.00003 2.07602 R79 2.07603 0.00000 0.00003 0.00012 0.00015 2.07618 R80 2.07679 -0.00002 0.00000 -0.00003 -0.00002 2.07677 R81 2.07476 -0.00017 -0.00006 -0.00031 -0.00037 2.07439 R82 2.07635 -0.00021 -0.00006 -0.00059 -0.00065 2.07569 R83 2.07629 0.00004 0.00000 0.00004 0.00004 2.07633 R84 2.07790 -0.00060 -0.00009 -0.00117 -0.00127 2.07663 R85 2.91484 -0.00029 -0.00009 -0.00089 -0.00098 2.91386 R86 2.07468 -0.00092 -0.00017 -0.00101 -0.00118 2.07349 R87 2.90732 -0.00016 -0.00007 -0.00042 -0.00048 2.90684 R88 2.07402 0.00004 -0.00001 0.00001 0.00001 2.07402 R89 2.07561 0.00003 0.00000 0.00000 0.00000 2.07562 R90 2.07581 -0.00004 -0.00001 -0.00008 -0.00009 2.07572 R91 2.65184 0.00015 0.00006 0.00045 0.00051 2.65235 R92 2.87196 0.00028 0.00006 0.00040 0.00046 2.87242 R93 2.67813 -0.00113 -0.00004 -0.00076 -0.00079 2.67734 R94 2.05680 -0.00025 -0.00004 -0.00037 -0.00041 2.05639 R95 2.62884 0.00021 -0.00003 -0.00001 -0.00004 2.62880 R96 2.05784 0.00003 0.00001 0.00007 0.00008 2.05792 R97 2.62917 0.00004 -0.00008 -0.00040 -0.00048 2.62869 R98 2.05735 -0.00005 -0.00001 -0.00003 -0.00004 2.05731 R99 2.65053 0.00027 0.00008 0.00055 0.00063 2.65117 R100 2.89123 -0.00006 -0.00001 -0.00024 -0.00025 2.89097 R101 2.68514 0.00062 0.00010 0.00033 0.00043 2.68557 R102 2.06902 -0.00103 -0.00029 -0.00232 -0.00261 2.06641 R103 2.91166 0.00002 0.00000 -0.00003 -0.00004 2.91163 R104 2.91234 0.00020 0.00001 0.00019 0.00020 2.91254 R105 2.06950 -0.00013 -0.00003 -0.00022 -0.00025 2.06924 R106 2.07719 -0.00005 0.00000 -0.00006 -0.00006 2.07713 R107 2.07641 -0.00009 -0.00002 -0.00015 -0.00017 2.07624 R108 2.07456 0.00003 0.00001 0.00010 0.00011 2.07467 R109 2.07650 -0.00004 -0.00001 -0.00004 -0.00005 2.07645 R110 2.07534 -0.00003 0.00000 -0.00002 -0.00002 2.07532 R111 2.07342 0.00115 0.00016 0.00145 0.00161 2.07504 R112 2.90817 0.00004 -0.00001 -0.00009 -0.00010 2.90807 R113 2.90416 -0.00151 -0.00012 -0.00093 -0.00106 2.90311 R114 2.07317 -0.00002 0.00001 0.00008 0.00009 2.07326 R115 2.07612 -0.00013 -0.00001 -0.00013 -0.00015 2.07598 R116 2.07460 -0.00004 -0.00001 -0.00009 -0.00010 2.07450 R117 2.07270 -0.00025 0.00001 0.00001 0.00001 2.07271 R118 2.07613 -0.00010 -0.00002 -0.00015 -0.00017 2.07596 R119 2.07318 -0.00017 -0.00009 -0.00023 -0.00033 2.07285 R120 4.80712 0.00147 0.00146 0.00880 0.01026 4.81738 R121 3.80496 0.00055 0.00127 0.00780 0.00907 3.81402 R122 5.11543 0.00130 0.00301 0.02142 0.02443 5.13986 A1 2.10598 -0.00220 -0.00097 -0.00479 -0.00576 2.10021 A2 2.10859 0.00175 0.00033 0.00449 0.00482 2.11341 A3 2.06860 0.00045 0.00064 0.00028 0.00092 2.06952 A4 2.06722 0.00012 0.00039 0.00135 0.00174 2.06896 A5 2.16216 0.00228 0.00071 0.00516 0.00587 2.16803 A6 2.05380 -0.00240 -0.00110 -0.00651 -0.00761 2.04619 A7 2.07678 -0.00019 -0.00005 -0.00035 -0.00041 2.07638 A8 2.11915 0.00052 0.00015 0.00109 0.00123 2.12038 A9 2.08719 -0.00033 -0.00009 -0.00072 -0.00081 2.08638 A10 2.09721 0.00005 0.00010 0.00055 0.00065 2.09786 A11 2.08739 -0.00003 -0.00018 -0.00088 -0.00107 2.08632 A12 2.09858 -0.00001 0.00007 0.00034 0.00041 2.09900 A13 2.09027 -0.00011 -0.00011 -0.00032 -0.00043 2.08984 A14 2.11555 0.00008 0.00013 0.00045 0.00058 2.11613 A15 2.07735 0.00002 -0.00002 -0.00012 -0.00014 2.07721 A16 2.07077 0.00151 0.00050 0.00283 0.00333 2.07410 A17 2.15315 -0.00172 0.00019 -0.00009 0.00009 2.15325 A18 2.05904 0.00020 -0.00067 -0.00272 -0.00339 2.05565 A19 1.87815 -0.00035 -0.00043 -0.00077 -0.00120 1.87695 A20 1.93876 0.00019 0.00034 0.00174 0.00208 1.94084 A21 1.96048 0.00005 -0.00014 -0.00116 -0.00130 1.95918 A22 1.87747 -0.00001 0.00027 0.00017 0.00044 1.87790 A23 1.86201 0.00018 0.00016 0.00057 0.00073 1.86274 A24 1.94218 -0.00007 -0.00019 -0.00054 -0.00074 1.94144 A25 1.93587 0.00004 0.00021 0.00092 0.00113 1.93700 A26 1.92725 -0.00012 -0.00011 -0.00050 -0.00062 1.92664 A27 1.92274 -0.00004 -0.00010 -0.00056 -0.00066 1.92209 A28 1.89561 0.00008 0.00004 0.00049 0.00053 1.89615 A29 1.89122 -0.00001 -0.00004 -0.00032 -0.00035 1.89086 A30 1.89004 0.00006 -0.00001 -0.00004 -0.00004 1.89000 A31 1.93626 0.00006 0.00002 0.00006 0.00008 1.93634 A32 1.91642 -0.00005 -0.00002 0.00001 0.00000 1.91642 A33 1.94377 -0.00002 -0.00002 -0.00013 -0.00014 1.94363 A34 1.89570 -0.00001 -0.00001 -0.00008 -0.00009 1.89561 A35 1.88905 -0.00001 0.00000 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-0.00031 0.00034 0.00309 0.00344 0.01560 D230 -3.13952 -0.00042 0.00052 0.00506 0.00559 -3.13393 D231 3.12908 0.00005 -0.00014 0.00006 -0.00009 3.12899 D232 -0.02260 -0.00006 0.00004 0.00202 0.00206 -0.02054 D233 -2.83099 0.00039 0.00406 0.02856 0.03263 -2.79836 D234 -0.79022 0.00055 0.00414 0.02977 0.03391 -0.75630 D235 1.42615 0.00086 0.00441 0.03192 0.03633 1.46248 D236 0.33647 -0.00005 0.00455 0.03165 0.03620 0.37267 D237 2.37724 0.00011 0.00463 0.03285 0.03749 2.41473 D238 -1.68957 0.00042 0.00491 0.03500 0.03990 -1.64967 D239 -0.00258 0.00013 0.00000 -0.00329 -0.00329 -0.00587 D240 -3.09009 0.00014 0.00038 0.00391 0.00426 -3.08583 D241 3.11263 0.00061 -0.00051 -0.00641 -0.00690 3.10573 D242 0.02512 0.00062 -0.00013 0.00079 0.00065 0.02577 D243 -3.12354 -0.00001 -0.00024 -0.00218 -0.00241 -3.12595 D244 0.02145 -0.00006 -0.00006 -0.00005 -0.00011 0.02133 D245 0.00793 -0.00011 -0.00005 -0.00020 -0.00025 0.00768 D246 -3.13027 -0.00017 0.00012 0.00193 0.00206 -3.12822 D247 -3.14093 -0.00001 -0.00010 -0.00224 -0.00233 3.13992 D248 0.00530 0.00010 0.00004 -0.00067 -0.00062 0.00468 D249 0.00405 -0.00007 0.00007 -0.00010 -0.00003 0.00403 D250 -3.13290 0.00005 0.00021 0.00147 0.00168 -3.13122 D251 3.12480 -0.00035 -0.00042 -0.00624 -0.00665 3.11815 D252 -0.02988 -0.00003 0.00000 -0.00064 -0.00065 -0.03053 D253 -0.01219 -0.00024 -0.00028 -0.00468 -0.00495 -0.01715 D254 3.11631 0.00008 0.00014 0.00092 0.00105 3.11736 D255 -3.03665 0.00012 -0.00052 -0.00531 -0.00583 -3.04248 D256 1.18754 -0.00006 -0.00069 -0.00641 -0.00710 1.18045 D257 -0.99336 -0.00001 -0.00068 -0.00685 -0.00753 -1.00088 D258 0.11878 -0.00022 -0.00096 -0.01120 -0.01216 0.10663 D259 -1.94021 -0.00040 -0.00112 -0.01230 -0.01342 -1.95363 D260 2.16208 -0.00035 -0.00112 -0.01274 -0.01385 2.14823 D261 0.02813 -0.00009 -0.00002 0.00260 0.00259 0.03072 D262 3.12101 -0.00027 -0.00039 -0.00420 -0.00463 3.11639 D263 -3.12761 0.00025 0.00043 0.00859 0.00904 -3.11857 D264 -0.03472 0.00007 0.00005 0.00179 0.00183 -0.03290 D265 1.02244 0.00011 0.00045 0.00273 0.00318 1.02562 D266 -1.08156 0.00006 0.00037 0.00205 0.00242 -1.07914 D267 3.11655 0.00008 0.00038 0.00216 0.00254 3.11909 D268 -1.04993 -0.00008 0.00016 0.00094 0.00110 -1.04883 D269 3.12926 -0.00012 0.00008 0.00026 0.00034 3.12959 D270 1.04419 -0.00010 0.00009 0.00036 0.00045 1.04464 D271 -3.07445 0.00004 0.00043 0.00285 0.00328 -3.07117 D272 1.10473 -0.00001 0.00035 0.00217 0.00252 1.10725 D273 -0.98034 0.00001 0.00036 0.00228 0.00264 -0.97770 D274 -0.97801 0.00007 -0.00008 -0.00082 -0.00089 -0.97891 D275 -3.07298 0.00010 -0.00008 -0.00070 -0.00078 -3.07376 D276 1.12508 0.00008 -0.00012 -0.00106 -0.00118 1.12390 D277 1.08941 -0.00002 0.00001 -0.00087 -0.00086 1.08855 D278 -1.00556 0.00001 0.00000 -0.00074 -0.00074 -1.00630 D279 -3.09068 -0.00001 -0.00004 -0.00111 -0.00114 -3.09183 D280 3.12503 -0.00011 -0.00015 -0.00201 -0.00216 3.12287 D281 1.03006 -0.00008 -0.00015 -0.00189 -0.00205 1.02801 D282 -1.05507 -0.00011 -0.00019 -0.00225 -0.00244 -1.05751 D283 -0.90492 -0.00019 0.00025 0.00186 0.00211 -0.90282 D284 -2.99816 -0.00017 0.00026 0.00191 0.00217 -2.99599 D285 1.20429 -0.00012 0.00028 0.00239 0.00268 1.20697 D286 1.14582 0.00011 0.00034 0.00274 0.00307 1.14889 D287 -0.94742 0.00013 0.00035 0.00279 0.00314 -0.94428 D288 -3.02815 0.00018 0.00037 0.00327 0.00364 -3.02451 D289 -3.11741 0.00006 0.00033 0.00237 0.00270 -3.11471 D290 1.07254 0.00008 0.00034 0.00243 0.00276 1.07530 D291 -1.00819 0.00013 0.00036 0.00291 0.00327 -1.00493 D292 1.03842 -0.00031 0.00070 -0.00249 -0.00179 1.03663 D293 -1.05748 -0.00020 0.00080 -0.00088 -0.00008 -1.05756 D294 3.13272 -0.00037 0.00067 -0.00211 -0.00143 3.13128 D295 -0.99130 0.00008 0.00103 0.00088 0.00191 -0.98939 D296 -3.08720 0.00019 0.00114 0.00249 0.00362 -3.08358 D297 1.10300 0.00002 0.00101 0.00126 0.00227 1.10526 D298 -3.00432 0.00022 0.00104 0.00096 0.00200 -3.00231 D299 1.18297 0.00032 0.00115 0.00257 0.00371 1.18669 D300 -0.91002 0.00015 0.00101 0.00135 0.00236 -0.90766 D301 -3.07166 0.00106 0.00608 0.03664 0.04274 -3.02892 D302 -0.10328 0.00037 0.00431 0.02040 0.02470 -0.07858 D303 -2.06480 0.00204 -0.01149 -0.01711 -0.02865 -2.09346 D304 1.12871 0.00212 -0.01110 -0.01002 -0.02118 1.10754 D305 -0.39059 0.00078 -0.01462 -0.03907 -0.05364 -0.44423 D306 2.80292 0.00086 -0.01423 -0.03199 -0.04616 2.75676 D307 -2.72928 0.00184 0.01663 0.03011 0.04682 -2.68246 D308 1.81151 0.00200 0.01954 0.04926 0.06873 1.88024 Item Value Threshold Converged? Maximum Force 0.010847 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.405122 0.001800 NO RMS Displacement 0.089036 0.001200 NO Predicted change in Energy=-7.663817D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 02:51:06 2017, MaxMem= 2147483648 cpu: 6.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.02D-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 6 0 -3.629377 -0.388839 -1.042013 2 6 0 -3.939028 -1.764487 -1.202313 3 6 0 -5.210402 -2.113996 -1.681528 4 1 0 -5.453085 -3.167026 -1.813175 5 6 0 -6.166493 -1.147318 -1.977909 6 1 0 -7.150996 -1.442795 -2.337627 7 6 0 -5.854972 0.199675 -1.812452 8 1 0 -6.600941 0.958549 -2.041780 9 6 0 -4.591464 0.603407 -1.358928 10 6 0 -4.335539 2.097548 -1.207272 11 1 0 -3.269692 2.229703 -0.990818 12 6 0 -5.127381 2.680906 -0.021536 13 1 0 -4.855757 2.182094 0.914704 14 1 0 -6.207358 2.557840 -0.184707 15 1 0 -4.914712 3.753375 0.083935 16 6 0 -4.623551 2.873257 -2.505891 17 1 0 -4.047119 2.461945 -3.344718 18 1 0 -4.350012 3.929486 -2.376979 19 1 0 -5.689307 2.832244 -2.768425 20 6 0 -2.972491 -2.903107 -0.892267 21 1 0 -2.117433 -2.479911 -0.356040 22 6 0 -3.588210 -3.982863 0.018541 23 1 0 -3.978759 -3.543555 0.943332 24 1 0 -2.821906 -4.724673 0.281819 25 1 0 -4.409210 -4.513890 -0.481848 26 6 0 -2.432940 -3.531895 -2.190426 27 1 0 -1.942423 -2.775199 -2.817011 28 1 0 -3.250503 -3.978903 -2.772289 29 1 0 -1.701933 -4.320145 -1.959497 30 6 0 -2.301137 1.115022 1.339495 31 6 0 -1.866186 2.450792 1.545416 32 6 0 -2.360732 3.146180 2.658812 33 1 0 -2.049400 4.177891 2.810589 34 6 0 -3.230797 2.549520 3.565613 35 1 0 -3.607085 3.112661 4.418252 36 6 0 -3.603555 1.222089 3.381594 37 1 0 -4.265147 0.742138 4.100443 38 6 0 -3.148334 0.478597 2.282881 39 6 0 -0.899365 3.211099 0.638825 40 1 0 -0.536727 2.533063 -0.141120 41 6 0 0.328655 3.707081 1.429037 42 1 0 0.858599 2.870027 1.897160 43 1 0 0.031883 4.420970 2.209484 44 1 0 1.024129 4.216117 0.750041 45 6 0 -1.593124 4.401327 -0.054747 46 1 0 -2.449582 4.076405 -0.655551 47 1 0 -0.883410 4.917385 -0.715383 48 1 0 -1.953541 5.123061 0.690906 49 6 0 -3.612204 -0.971116 2.189834 50 1 0 -3.089258 -1.448016 1.355944 51 6 0 -5.128816 -1.054649 1.927025 52 1 0 -5.403593 -0.547873 0.997693 53 1 0 -5.677659 -0.588510 2.757103 54 1 0 -5.446470 -2.103198 1.855271 55 6 0 -3.250626 -1.766327 3.461352 56 1 0 -2.185023 -1.674414 3.698415 57 1 0 -3.485686 -2.829248 3.314075 58 1 0 -3.828938 -1.411276 4.324721 59 6 0 3.271581 0.561167 -1.133481 60 6 0 3.697168 1.874482 -1.470176 61 6 0 4.751593 2.039062 -2.379293 62 1 0 5.079060 3.041347 -2.646315 63 6 0 5.402259 0.939905 -2.935729 64 1 0 6.232882 1.085645 -3.624897 65 6 0 4.982516 -0.343907 -2.603745 66 1 0 5.487631 -1.205083 -3.038817 67 6 0 3.912023 -0.558826 -1.720847 68 6 0 3.520587 -2.009911 -1.454723 69 1 0 2.632408 -2.018312 -0.821830 70 6 0 4.624193 -2.758315 -0.683925 71 1 0 4.823553 -2.272347 0.276977 72 1 0 5.554004 -2.779487 -1.269119 73 1 0 4.316267 -3.794860 -0.489915 74 6 0 3.158278 -2.751302 -2.757985 75 1 0 2.365409 -2.223776 -3.305842 76 1 0 2.805640 -3.766276 -2.527273 77 1 0 4.028511 -2.836846 -3.421584 78 6 0 1.794728 3.493234 -1.771689 79 1 0 1.079207 2.661674 -1.826843 80 1 0 2.115365 3.737305 -2.793873 81 1 0 1.275064 4.365256 -1.350833 82 6 0 3.010758 3.115019 -0.902301 83 1 0 2.620397 2.850707 0.088510 84 6 0 3.940000 4.324931 -0.705380 85 1 0 4.834189 4.046483 -0.133141 86 1 0 3.404726 5.112058 -0.157358 87 1 0 4.264040 4.754126 -1.663151 88 6 0 2.175270 -2.245736 1.716795 89 6 0 2.864193 -3.061336 2.627933 90 1 0 2.468335 -4.047725 2.861390 91 6 0 4.044905 -2.637919 3.229428 92 1 0 4.573740 -3.289990 3.923015 93 6 0 4.537536 -1.369764 2.939433 94 1 0 5.460082 -1.029873 3.406998 95 6 0 3.868531 -0.506260 2.059080 96 6 0 4.495555 0.873056 1.847579 97 1 0 3.824715 1.472104 1.225605 98 6 0 5.840527 0.766594 1.103486 99 1 0 5.710123 0.284680 0.128924 100 1 0 6.560839 0.181534 1.692580 101 1 0 6.263401 1.767555 0.941021 102 6 0 4.651675 1.639143 3.175809 103 1 0 3.686695 1.728029 3.691787 104 1 0 5.039028 2.648836 2.981233 105 1 0 5.354700 1.132449 3.850413 106 6 0 0.889065 -2.795660 1.122051 107 1 0 0.687758 -2.221971 0.207668 108 6 0 0.972169 -4.269883 0.688550 109 1 0 1.839098 -4.437561 0.037401 110 1 0 0.061081 -4.542792 0.138758 111 1 0 1.054521 -4.944363 1.550764 112 6 0 -0.298019 -2.549838 2.065708 113 1 0 -0.431678 -1.477680 2.254538 114 1 0 -0.126238 -3.053172 3.026939 115 1 0 -1.228389 -2.937108 1.632538 116 33 0 -1.869555 0.186507 -0.362113 117 33 0 1.782522 0.390192 0.214605 118 6 0 2.679805 -0.954955 1.422487 119 50 0 0.139420 -0.682344 -1.668934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728519 0.0397324 0.0367810 Leave Link 202 at Thu Oct 12 02:51:07 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9477.8418523772 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= -0.3458608596 Hartrees. Nuclear repulsion after empirical dispersion term = 9477.4959915176 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 02:51:07 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132763 LenP2D= 276709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.89D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8348011132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1497 1497 1497 1498 1498 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 02:56:27 2017, MaxMem= 2147483648 cpu: 2554.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 02:56:28 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001908 -0.003421 -0.005203 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78183925757 Leave Link 401 at Thu Oct 12 02:56:54 2017, MaxMem= 2147483648 cpu: 207.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63114280131 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63114280131 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-03 BMatP= 9.50D-03 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= 0.437 Goal= None Shift= 0.000 GapD= 0.437 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.13D-04 MaxDP=6.53D-03 OVMax= 2.17D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.13D-04 CP: 9.99D-01 E= -6346.64617879884 Delta-E= -0.015035997523 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64617879884 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 9.50D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.182D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D-01 0.982D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=6.62D-03 DE=-1.50D-02 OVMax= 1.99D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.82D-05 CP: 9.99D-01 9.18D-01 E= -6346.64504184734 Delta-E= 0.001136951496 Rises=F Damp=F DIIS: error= 5.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64617879884 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 5.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.58D-04 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: 0.189D-04 0.731D+00 0.269D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: 0.579D-05 0.787D+00 0.213D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=4.82D-03 DE= 1.14D-03 OVMax= 1.47D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.08D-05 CP: 9.99D-01 9.54D-01 4.85D-01 E= -6346.64631722848 Delta-E= -0.001275381135 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64631722848 IErMin= 4 ErrMin= 9.95D-05 ErrMax= 9.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.478D+00 0.124D+00 0.399D+00 Coeff: -0.119D-02 0.478D+00 0.124D+00 0.399D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.11D-03 DE=-1.28D-03 OVMax= 4.44D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.40D-06 CP: 9.99D-01 9.65D-01 3.50D-01 5.66D-01 E= -6346.64636494191 Delta-E= -0.000047713434 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64636494191 IErMin= 5 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 5.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-03 0.270D+00 0.552D-01 0.334D+00 0.342D+00 Coeff: -0.914D-03 0.270D+00 0.552D-01 0.334D+00 0.342D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=1.01D-03 DE=-4.77D-05 OVMax= 2.40D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.84D-06 CP: 9.99D-01 9.68D-01 3.28D-01 6.43D-01 4.86D-01 E= -6346.64638199619 Delta-E= -0.000017054275 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64638199619 IErMin= 6 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-03 0.122D+00 0.222D-01 0.177D+00 0.254D+00 0.426D+00 Coeff: -0.442D-03 0.122D+00 0.222D-01 0.177D+00 0.254D+00 0.426D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.76D-04 DE=-1.71D-05 OVMax= 5.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -6346.64788903976 Delta-E= -0.001507043575 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64788903976 IErMin= 1 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-06 BMatP= 8.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.76D-04 DE=-1.51D-03 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -6346.64789733365 Delta-E= -0.000008293886 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64789733365 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 8.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D+00 0.861D+00 Coeff: 0.139D+00 0.861D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.09D-04 DE=-8.29D-06 OVMax= 1.04D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 1.00D+00 1.00D+00 E= -6346.64789201268 Delta-E= 0.000005320968 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64789733365 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.697D+00 0.304D+00 Coeff: -0.173D-02 0.697D+00 0.304D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.13D-04 DE= 5.32D-06 OVMax= 9.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.01D+00 5.61D-01 E= -6346.64789836105 Delta-E= -0.000006348369 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64789836105 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.469D+00 0.225D+00 0.313D+00 Coeff: -0.725D-02 0.469D+00 0.225D+00 0.313D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=1.34D-04 DE=-6.35D-06 OVMax= 3.57D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 1.00D+00 1.02D+00 5.36D-01 5.46D-01 E= -6346.64789867108 Delta-E= -0.000000310032 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64789867108 IErMin= 5 ErrMin= 4.25D-06 ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 2.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.259D+00 0.130D+00 0.258D+00 0.359D+00 Coeff: -0.560D-02 0.259D+00 0.130D+00 0.258D+00 0.359D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=6.07D-05 DE=-3.10D-07 OVMax= 1.81D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.02D+00 4.91D-01 5.56D-01 6.24D-01 E= -6346.64789871791 Delta-E= -0.000000046835 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64789871791 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.128D+00 0.660D-01 0.155D+00 0.305D+00 0.349D+00 Coeff: -0.339D-02 0.128D+00 0.660D-01 0.155D+00 0.305D+00 0.349D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.49D-05 DE=-4.68D-08 OVMax= 7.16D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 1.02D+00 4.96D-01 5.36D-01 6.64D-01 CP: 4.87D-01 E= -6346.64789873208 Delta-E= -0.000000014168 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64789873208 IErMin= 7 ErrMin= 6.71D-07 ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.382D-01 0.208D-01 0.598D-01 0.138D+00 0.242D+00 Coeff-Com: 0.502D+00 Coeff: -0.120D-02 0.382D-01 0.208D-01 0.598D-01 0.138D+00 0.242D+00 Coeff: 0.502D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=5.71D-06 DE=-1.42D-08 OVMax= 1.68D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.02D+00 4.94D-01 5.34D-01 6.47D-01 CP: 5.80D-01 6.90D-01 E= -6346.64789873256 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64789873256 IErMin= 8 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.141D-01 0.813D-02 0.269D-01 0.678D-01 0.140D+00 Coeff-Com: 0.377D+00 0.366D+00 Coeff: -0.511D-03 0.141D-01 0.813D-02 0.269D-01 0.678D-01 0.140D+00 Coeff: 0.377D+00 0.366D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.25D-06 DE=-4.77D-10 OVMax= 5.74D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.02D+00 4.96D-01 5.37D-01 6.46D-01 CP: 5.68D-01 6.96D-01 7.97D-01 E= -6346.64789873284 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64789873284 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.287D-02 0.186D-02 0.807D-02 0.230D-01 0.532D-01 Coeff-Com: 0.167D+00 0.262D+00 0.482D+00 Coeff: -0.141D-03 0.287D-02 0.186D-02 0.807D-02 0.230D-01 0.532D-01 Coeff: 0.167D+00 0.262D+00 0.482D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=8.39D-07 DE=-2.84D-10 OVMax= 1.57D-06 SCF Done: E(RB97D) = -6346.64789873 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0026 KE= 6.329996979428D+03 PE=-3.399688441921D+04 EE= 1.184274354953D+04 Leave Link 502 at Thu Oct 12 03:04:33 2017, MaxMem= 2147483648 cpu: 3524.7 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132763 LenP2D= 276709. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 03:04:39 2017, MaxMem= 2147483648 cpu: 45.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 03:04:39 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 03:05:54 2017, MaxMem= 2147483648 cpu: 568.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.03465682D-01-1.91119323D-01 1.00281083D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332774 0.000650960 -0.000164625 2 6 -0.000870387 -0.000424371 -0.000759439 3 6 0.000170370 -0.000124203 0.000092231 4 1 -0.000083798 0.000248614 -0.000049378 5 6 -0.000234962 0.000038074 -0.000210601 6 1 -0.000035494 0.000009631 0.000007541 7 6 -0.000087974 0.000137872 0.000266556 8 1 0.000055732 -0.000049820 0.000019882 9 6 -0.001276205 -0.000637700 0.000094921 10 6 0.000468481 -0.000284638 0.000386901 11 1 -0.000273973 -0.000283683 0.000000326 12 6 -0.000027565 0.000129119 -0.000089695 13 1 0.000081712 -0.000134664 0.000195742 14 1 0.000064385 0.000043767 -0.000064351 15 1 0.000021257 -0.000009468 -0.000005274 16 6 -0.000012485 0.000014424 -0.000203611 17 1 -0.000034679 0.000044337 0.000021061 18 1 0.000019191 0.000029245 -0.000007289 19 1 0.000080499 -0.000005625 0.000000354 20 6 0.000113050 -0.000163444 0.000418386 21 1 0.000217232 0.000036124 0.000412247 22 6 0.000073476 -0.000149287 -0.000081721 23 1 -0.000077017 0.000152831 0.000073286 24 1 -0.000020302 -0.000015111 -0.000069688 25 1 0.000237819 -0.000034175 0.000265974 26 6 0.000356018 0.000123713 -0.000274531 27 1 0.000015627 -0.000064602 0.000099535 28 1 -0.000077968 0.000007751 -0.000030241 29 1 -0.000095244 0.000010395 0.000013854 30 6 0.001384810 0.000874214 0.000019642 31 6 -0.000499883 -0.000125919 0.000719098 32 6 0.000223228 -0.000207375 0.000162508 33 1 -0.000201985 -0.000180261 0.000043617 34 6 -0.000103040 0.000194160 0.000268873 35 1 0.000025137 0.000026329 0.000017083 36 6 -0.000440306 0.000048713 -0.000049816 37 1 0.000049555 0.000022222 -0.000077624 38 6 -0.000106073 0.000407873 0.000091412 39 6 -0.000079052 -0.000722590 -0.000399212 40 1 -0.000079024 -0.000653128 0.000105753 41 6 0.000517942 0.000362706 0.000040522 42 1 -0.000107963 -0.000429204 0.000252803 43 1 0.000110498 -0.000121373 -0.000166876 44 1 -0.000796268 0.000000179 0.001385198 45 6 -0.000303377 0.000260767 -0.000248404 46 1 0.000221798 0.000401781 0.000218301 47 1 -0.000040446 -0.000083063 0.000102819 48 1 0.000128479 -0.000029937 -0.000146201 49 6 -0.000002826 -0.000331216 -0.000157639 50 1 -0.000116366 0.000010002 0.000028196 51 6 0.000010547 -0.000036525 0.000129016 52 1 0.000037808 0.000276871 -0.000563765 53 1 -0.000011667 -0.000073688 -0.000159596 54 1 0.000128708 -0.000094936 -0.000032384 55 6 0.000148541 0.000158012 0.000589898 56 1 -0.000760498 -0.000008444 0.000152384 57 1 -0.000087375 -0.000000634 -0.000050712 58 1 0.000074796 -0.000005266 -0.000062432 59 6 -0.000448240 0.001247516 -0.000515822 60 6 0.000603213 0.000329527 -0.001172687 61 6 -0.000009276 0.000200968 0.000528120 62 1 0.000116433 -0.000180761 -0.000018058 63 6 0.000170839 -0.000325421 0.000046874 64 1 -0.000047620 -0.000008025 -0.000081382 65 6 -0.000146756 0.000074187 -0.000266152 66 1 -0.000046928 0.000105041 -0.000057460 67 6 0.000112418 -0.000117223 -0.000009261 68 6 -0.000263488 -0.000095893 -0.000644746 69 1 0.000276826 -0.000394285 -0.000492269 70 6 0.000226910 -0.000131501 0.000118745 71 1 0.000097020 -0.000294636 -0.000425593 72 1 0.000022275 -0.000121978 0.000029863 73 1 -0.000097658 0.000083832 -0.000028935 74 6 0.000076461 0.000007775 0.000051554 75 1 0.000205954 -0.000102842 -0.000082693 76 1 0.000024349 0.000038534 -0.000019991 77 1 -0.000004216 -0.000053773 0.000003122 78 6 0.000100810 0.000021518 -0.000788593 79 1 0.000068692 0.000400469 0.000049718 80 1 0.000198642 -0.000001505 0.000041129 81 1 0.000329465 -0.000464855 -0.000998461 82 6 -0.000046824 -0.000773076 0.000139024 83 1 0.000412461 0.000173718 -0.000167531 84 6 -0.000286722 0.000159427 -0.000245327 85 1 0.000071778 0.000048656 0.000008720 86 1 -0.000069273 -0.000081890 0.000042468 87 1 -0.000041306 0.000058323 0.000032025 88 6 -0.000061095 -0.000551444 0.001529343 89 6 0.000085106 -0.000108862 -0.000632931 90 1 0.000209821 0.000114026 0.000028311 91 6 0.000189983 0.000123146 0.000303250 92 1 -0.000003049 -0.000003540 -0.000001033 93 6 -0.000010492 -0.000077434 -0.000012856 94 1 0.000012189 -0.000026428 -0.000038781 95 6 -0.000080235 -0.000024331 0.000425889 96 6 -0.000569325 0.000078570 -0.000416038 97 1 0.000361534 -0.000301204 0.000299700 98 6 0.000112184 0.000148004 0.000104425 99 1 0.000155721 0.000064955 0.000032833 100 1 -0.000053522 0.000036380 -0.000038460 101 1 -0.000055749 -0.000045330 -0.000002277 102 6 0.000000234 0.000013170 0.000283864 103 1 -0.000020346 -0.000014779 -0.000005363 104 1 0.000001948 -0.000027332 -0.000058594 105 1 -0.000051410 0.000025535 0.000048304 106 6 0.000212592 -0.000064704 -0.000273562 107 1 -0.000180390 0.000386791 -0.000894917 108 6 -0.000427038 0.000192457 0.000086423 109 1 0.000053936 -0.000100749 -0.000090832 110 1 0.000113865 0.000065946 0.000073551 111 1 -0.000132618 -0.000074796 -0.000022341 112 6 0.000380307 0.000196818 -0.000705621 113 1 0.000451585 -0.000267197 -0.000183407 114 1 -0.000028651 0.000069609 0.000000220 115 1 0.000022094 0.000120881 -0.000050231 116 33 0.000852849 -0.000098952 -0.001476415 117 33 0.000350855 0.000192887 0.001771380 118 6 -0.000465596 0.001063146 0.000484013 119 50 -0.000793246 -0.000143401 0.001784938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784938 RMS 0.000353112 Leave Link 716 at Thu Oct 12 03:05:54 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 0.011399769 RMS 0.001047049 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 = .10470D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 9 11 13 10 14 15 DE= -1.62D-04 DEPred=-7.66D-04 R= 2.12D-01 Trust test= 2.12D-01 RLast= 2.10D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00236 0.00245 Eigenvalues --- 0.00256 0.00288 0.00291 0.00313 0.00385 Eigenvalues --- 0.00410 0.00427 0.00447 0.00453 0.00485 Eigenvalues --- 0.00544 0.00968 0.01146 0.01189 0.01224 Eigenvalues --- 0.01266 0.01275 0.01285 0.01292 0.01330 Eigenvalues --- 0.01350 0.01380 0.01421 0.01606 0.01749 Eigenvalues --- 0.01787 0.01890 0.01986 0.02004 0.02033 Eigenvalues --- 0.02116 0.02121 0.02122 0.02127 0.02131 Eigenvalues --- 0.02136 0.02138 0.02140 0.02153 0.02159 Eigenvalues --- 0.02166 0.02172 0.02184 0.02188 0.02200 Eigenvalues --- 0.02206 0.02230 0.02679 0.03354 0.03462 Eigenvalues --- 0.03576 0.03616 0.03642 0.03666 0.03802 Eigenvalues --- 0.03956 0.04121 0.04710 0.04749 0.04827 Eigenvalues --- 0.04831 0.04862 0.04866 0.04875 0.04927 Eigenvalues --- 0.04982 0.05312 0.05352 0.05381 0.05384 Eigenvalues --- 0.05397 0.05400 0.05408 0.05411 0.05413 Eigenvalues --- 0.05419 0.05433 0.05470 0.05474 0.05476 Eigenvalues --- 0.05482 0.05493 0.05503 0.05515 0.05520 Eigenvalues --- 0.05526 0.05534 0.05555 0.05558 0.05564 Eigenvalues --- 0.05565 0.05570 0.05571 0.05573 0.05575 Eigenvalues --- 0.05579 0.05595 0.05599 0.05602 0.05605 Eigenvalues --- 0.05618 0.05648 0.05662 0.05710 0.05756 Eigenvalues --- 0.05805 0.06976 0.08972 0.10255 0.10522 Eigenvalues --- 0.12274 0.13827 0.14181 0.14333 0.14915 Eigenvalues --- 0.15914 0.15967 0.15975 0.15995 0.15997 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 0.16000 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 0.16004 0.16008 Eigenvalues --- 0.16024 0.16045 0.16086 0.16137 0.16208 Eigenvalues --- 0.16547 0.16784 0.16889 0.16962 0.16975 Eigenvalues --- 0.17009 0.17419 0.17639 0.18245 0.18316 Eigenvalues --- 0.18360 0.18384 0.18532 0.18544 0.18873 Eigenvalues --- 0.19391 0.20440 0.21532 0.21972 0.22082 Eigenvalues --- 0.22133 0.22243 0.22605 0.23244 0.23461 Eigenvalues --- 0.23475 0.23516 0.23585 0.24848 0.24851 Eigenvalues --- 0.24904 0.24918 0.24940 0.24957 0.24978 Eigenvalues --- 0.24993 0.25005 0.26096 0.26972 0.28190 Eigenvalues --- 0.28209 0.28284 0.28295 0.28307 0.28323 Eigenvalues --- 0.28366 0.28373 0.28389 0.28447 0.28455 Eigenvalues --- 0.28473 0.28476 0.28568 0.28645 0.28974 Eigenvalues --- 0.29426 0.29513 0.29643 0.29756 0.29851 Eigenvalues --- 0.29986 0.30066 0.30639 0.32035 0.33550 Eigenvalues --- 0.33708 0.33757 0.33775 0.33787 0.33793 Eigenvalues --- 0.33797 0.33801 0.33808 0.33817 0.33821 Eigenvalues --- 0.33824 0.33824 0.33827 0.33828 0.33831 Eigenvalues --- 0.33840 0.33843 0.33848 0.33849 0.33852 Eigenvalues --- 0.33862 0.33865 0.33866 0.33879 0.33882 Eigenvalues --- 0.33894 0.33902 0.33912 0.33919 0.33925 Eigenvalues --- 0.33930 0.33932 0.33935 0.33945 0.33948 Eigenvalues --- 0.33956 0.33961 0.33984 0.34034 0.34068 Eigenvalues --- 0.34089 0.34109 0.34150 0.34175 0.34201 Eigenvalues --- 0.34213 0.34239 0.34249 0.34265 0.34316 Eigenvalues --- 0.34406 0.34465 0.34541 0.34758 0.34909 Eigenvalues --- 0.34926 0.34928 0.34939 0.34942 0.34955 Eigenvalues --- 0.34985 0.34999 0.35032 0.35037 0.35040 Eigenvalues --- 0.35050 0.35081 0.37247 0.39084 0.39209 Eigenvalues --- 0.39681 0.40176 0.40317 0.41008 0.41499 Eigenvalues --- 0.42815 0.43182 0.43306 0.43529 0.45236 Eigenvalues --- 0.45348 0.45356 0.45442 0.45481 0.45526 Eigenvalues --- 0.45610 0.45693 0.46644 0.46694 0.46805 Eigenvalues --- 0.46851 0.47520 0.58107 0.68497 0.76876 Eigenvalues --- 1.88861 RFO step: Lambda=-3.00615544D-03 EMin= 1.47281658D-03 Quartic linear search produced a step of -0.37064. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.07143458 RMS(Int)= 0.00032882 Iteration 2 RMS(Cart)= 0.00105884 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000314 ITry= 1 IFail=0 DXMaxC= 2.91D-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 2.68180 0.00028 -0.00210 0.00269 0.00059 2.68239 R2 2.67955 -0.00037 -0.00067 0.00015 -0.00053 2.67902 R3 3.72725 0.00145 -0.00594 0.00457 -0.00137 3.72588 R4 2.65114 0.00017 -0.00012 0.00036 0.00024 2.65138 R5 2.88255 0.00072 -0.00030 0.00080 0.00050 2.88305 R6 2.05720 -0.00021 0.00000 -0.00002 -0.00002 2.05718 R7 2.62965 0.00038 0.00030 -0.00031 -0.00001 2.62965 R8 2.05794 0.00003 -0.00002 0.00003 0.00002 2.05795 R9 2.63128 0.00014 0.00039 -0.00056 -0.00017 2.63111 R10 2.05707 -0.00008 0.00004 -0.00009 -0.00004 2.05703 R11 2.64908 -0.00007 -0.00001 0.00024 0.00023 2.64931 R12 2.87894 -0.00036 0.00065 -0.00045 0.00020 2.87914 R13 2.07039 -0.00030 0.00062 -0.00057 0.00004 2.07043 R14 2.91121 -0.00004 0.00004 -0.00001 0.00003 2.91124 R15 2.90986 0.00020 0.00005 -0.00004 0.00001 2.90987 R16 2.06935 0.00025 0.00018 -0.00011 0.00007 2.06942 R17 2.07708 -0.00006 0.00002 -0.00004 -0.00002 2.07707 R18 2.07573 -0.00001 0.00004 -0.00004 0.00000 2.07573 R19 2.07447 -0.00005 -0.00003 0.00007 0.00004 2.07451 R20 2.07617 0.00003 0.00000 0.00002 0.00001 2.07618 R21 2.07564 -0.00008 -0.00003 0.00007 0.00004 2.07568 R22 2.06816 0.00039 0.00043 -0.00035 0.00008 2.06824 R23 2.91199 0.00005 0.00028 -0.00059 -0.00032 2.91167 R24 2.91024 0.00021 0.00011 -0.00024 -0.00014 2.91011 R25 2.07075 0.00015 0.00013 -0.00017 -0.00004 2.07070 R26 2.07596 -0.00002 0.00005 -0.00005 0.00000 2.07596 R27 2.07562 -0.00029 0.00000 0.00000 0.00000 2.07562 R28 2.07509 -0.00009 0.00005 0.00004 0.00010 2.07519 R29 2.07594 0.00007 -0.00004 0.00006 0.00002 2.07596 R30 2.07787 -0.00007 -0.00001 0.00002 0.00001 2.07789 R31 2.68306 -0.00060 -0.00101 0.00036 -0.00064 2.68242 R32 2.68099 0.00089 -0.00083 0.00156 0.00073 2.68172 R33 3.75284 0.00199 -0.00381 0.00596 0.00215 3.75499 R34 2.65087 0.00038 -0.00033 0.00067 0.00034 2.65121 R35 2.88746 -0.00143 -0.00045 -0.00007 -0.00052 2.88694 R36 2.05658 -0.00022 0.00020 -0.00038 -0.00018 2.05640 R37 2.62890 -0.00036 0.00038 -0.00080 -0.00043 2.62847 R38 2.05773 0.00002 -0.00003 0.00005 0.00003 2.05776 R39 2.62861 -0.00057 0.00064 -0.00123 -0.00060 2.62802 R40 2.05694 -0.00009 0.00009 -0.00013 -0.00004 2.05690 R41 2.65045 -0.00002 -0.00023 0.00068 0.00046 2.65091 R42 2.88176 0.00029 -0.00038 0.00094 0.00056 2.88232 R43 2.06971 0.00031 0.00008 0.00015 0.00023 2.06994 R44 2.91439 0.00053 -0.00009 0.00016 0.00007 2.91446 R45 2.91471 0.00046 -0.00059 0.00079 0.00020 2.91491 R46 2.07064 0.00039 -0.00024 0.00036 0.00012 2.07076 R47 2.07595 -0.00023 0.00030 -0.00048 -0.00018 2.07577 R48 2.07340 -0.00135 0.00039 -0.00097 -0.00057 2.07282 R49 2.07014 -0.00041 0.00048 -0.00048 0.00001 2.07015 R50 2.07565 -0.00012 0.00032 -0.00054 -0.00022 2.07543 R51 2.07595 -0.00016 0.00002 -0.00004 -0.00003 2.07592 R52 2.06688 -0.00008 0.00053 -0.00083 -0.00030 2.06658 R53 2.91297 -0.00004 -0.00018 0.00017 -0.00001 2.91297 R54 2.91524 0.00032 -0.00021 0.00037 0.00016 2.91540 R55 2.06662 0.00061 0.00007 -0.00012 -0.00006 2.06657 R56 2.07659 -0.00014 0.00006 -0.00013 -0.00007 2.07652 R57 2.07484 0.00005 0.00006 -0.00011 -0.00005 2.07479 R58 2.07023 -0.00070 0.00006 -0.00036 -0.00030 2.06993 R59 2.07590 0.00003 0.00003 -0.00004 0.00000 2.07590 R60 2.07518 -0.00009 0.00008 -0.00010 -0.00003 2.07516 R61 2.68533 0.00188 -0.00080 0.00138 0.00058 2.68591 R62 2.67885 0.00283 0.00011 0.00142 0.00153 2.68037 R63 3.80950 0.00437 -0.00578 0.01673 0.01095 3.82046 R64 2.64925 -0.00006 -0.00015 0.00029 0.00014 2.64939 R65 2.88613 -0.00138 0.00038 -0.00062 -0.00024 2.88589 R66 2.05547 -0.00013 0.00005 -0.00015 -0.00009 2.05538 R67 2.63285 -0.00076 0.00017 -0.00076 -0.00059 2.63227 R68 2.05809 0.00001 -0.00001 0.00001 0.00000 2.05809 R69 2.62840 -0.00120 0.00032 -0.00106 -0.00074 2.62766 R70 2.05803 -0.00008 -0.00003 0.00004 0.00001 2.05804 R71 2.65347 -0.00006 -0.00020 0.00060 0.00040 2.65387 R72 2.88435 0.00061 -0.00011 0.00041 0.00030 2.88465 R73 2.06100 -0.00050 0.00035 -0.00117 -0.00082 2.06018 R74 2.91054 0.00025 0.00000 0.00006 0.00006 2.91060 R75 2.91497 0.00002 0.00001 0.00004 0.00004 2.91502 R76 2.06944 -0.00049 -0.00016 -0.00017 -0.00033 2.06910 R77 2.07651 0.00001 0.00002 -0.00005 -0.00002 2.07648 R78 2.07602 -0.00005 -0.00001 -0.00008 -0.00009 2.07593 R79 2.07618 -0.00015 -0.00006 0.00019 0.00013 2.07632 R80 2.07677 -0.00005 0.00001 -0.00004 -0.00004 2.07673 R81 2.07439 0.00000 0.00014 -0.00017 -0.00004 2.07435 R82 2.07569 -0.00035 0.00024 -0.00057 -0.00032 2.07537 R83 2.07633 0.00003 -0.00001 0.00003 0.00002 2.07635 R84 2.07663 -0.00090 0.00047 -0.00102 -0.00056 2.07608 R85 2.91386 0.00044 0.00036 -0.00052 -0.00015 2.91371 R86 2.07349 -0.00035 0.00044 -0.00043 0.00001 2.07350 R87 2.90684 -0.00008 0.00018 -0.00031 -0.00013 2.90671 R88 2.07402 0.00005 0.00000 0.00002 0.00002 2.07405 R89 2.07562 0.00000 0.00000 -0.00002 -0.00002 2.07559 R90 2.07572 -0.00002 0.00003 -0.00006 -0.00003 2.07570 R91 2.65235 -0.00024 -0.00019 0.00035 0.00016 2.65251 R92 2.87242 0.00028 -0.00017 0.00019 0.00001 2.87243 R93 2.67734 -0.00083 0.00029 -0.00089 -0.00059 2.67675 R94 2.05639 -0.00018 0.00015 -0.00028 -0.00013 2.05626 R95 2.62880 0.00039 0.00001 0.00013 0.00015 2.62894 R96 2.05792 0.00000 -0.00003 0.00005 0.00002 2.05794 R97 2.62869 0.00025 0.00018 -0.00032 -0.00014 2.62855 R98 2.05731 -0.00002 0.00001 -0.00001 0.00001 2.05732 R99 2.65117 0.00022 -0.00023 0.00072 0.00048 2.65165 R100 2.89097 -0.00011 0.00009 -0.00023 -0.00014 2.89084 R101 2.68557 0.00003 -0.00016 -0.00083 -0.00099 2.68458 R102 2.06641 -0.00056 0.00097 -0.00174 -0.00078 2.06564 R103 2.91163 0.00007 0.00001 -0.00004 -0.00002 2.91160 R104 2.91254 0.00023 -0.00007 0.00017 0.00010 2.91264 R105 2.06924 -0.00008 0.00009 -0.00011 -0.00001 2.06923 R106 2.07713 -0.00007 0.00002 -0.00007 -0.00005 2.07708 R107 2.07624 -0.00006 0.00006 -0.00012 -0.00005 2.07619 R108 2.07467 0.00002 -0.00004 0.00009 0.00005 2.07473 R109 2.07645 -0.00002 0.00002 -0.00002 0.00000 2.07645 R110 2.07532 -0.00001 0.00001 -0.00001 0.00000 2.07532 R111 2.07504 0.00098 -0.00060 0.00079 0.00020 2.07523 R112 2.90807 -0.00011 0.00004 -0.00019 -0.00015 2.90791 R113 2.90311 -0.00118 0.00039 -0.00159 -0.00120 2.90191 R114 2.07326 0.00011 -0.00003 0.00008 0.00004 2.07330 R115 2.07598 -0.00015 0.00005 -0.00007 -0.00002 2.07596 R116 2.07450 0.00002 0.00004 -0.00006 -0.00002 2.07448 R117 2.07271 -0.00034 -0.00001 -0.00004 -0.00005 2.07266 R118 2.07596 -0.00004 0.00006 -0.00015 -0.00009 2.07587 R119 2.07285 -0.00004 0.00012 -0.00001 0.00011 2.07296 R120 4.81738 0.00130 -0.00380 0.01546 0.01166 4.82904 R121 3.81402 -0.00040 -0.00336 0.00804 0.00468 3.81870 R122 5.13986 -0.00030 -0.00905 0.02255 0.01349 5.15335 A1 2.10021 -0.00026 0.00214 -0.00233 -0.00019 2.10002 A2 2.11341 -0.00085 -0.00179 0.00281 0.00103 2.11444 A3 2.06952 0.00110 -0.00034 -0.00053 -0.00087 2.06864 A4 2.06896 0.00005 -0.00064 0.00051 -0.00013 2.06883 A5 2.16803 -0.00129 -0.00217 0.00328 0.00111 2.16913 A6 2.04619 0.00124 0.00282 -0.00379 -0.00097 2.04522 A7 2.07638 0.00018 0.00015 -0.00015 0.00000 2.07638 A8 2.12038 -0.00003 -0.00046 0.00062 0.00016 2.12054 A9 2.08638 -0.00015 0.00030 -0.00047 -0.00017 2.08621 A10 2.09786 0.00006 -0.00024 0.00035 0.00011 2.09798 A11 2.08632 -0.00009 0.00039 -0.00052 -0.00013 2.08619 A12 2.09900 0.00002 -0.00015 0.00017 0.00002 2.09902 A13 2.08984 0.00009 0.00016 -0.00016 0.00000 2.08984 A14 2.11613 -0.00018 -0.00021 0.00023 0.00002 2.11615 A15 2.07721 0.00008 0.00005 -0.00007 -0.00001 2.07720 A16 2.07410 0.00049 -0.00124 0.00153 0.00030 2.07440 A17 2.15325 -0.00145 -0.00003 -0.00020 -0.00023 2.15301 A18 2.05565 0.00096 0.00126 -0.00133 -0.00007 2.05558 A19 1.87695 -0.00018 0.00045 0.00007 0.00052 1.87747 A20 1.94084 0.00011 -0.00077 0.00113 0.00036 1.94120 A21 1.95918 0.00002 0.00048 -0.00080 -0.00031 1.95886 A22 1.87790 -0.00002 -0.00016 -0.00053 -0.00069 1.87721 A23 1.86274 0.00006 -0.00027 0.00033 0.00006 1.86280 A24 1.94144 -0.00001 0.00027 -0.00022 0.00005 1.94149 A25 1.93700 -0.00003 -0.00042 0.00056 0.00014 1.93714 A26 1.92664 -0.00006 0.00023 -0.00026 -0.00003 1.92661 A27 1.92209 -0.00002 0.00024 -0.00044 -0.00019 1.92189 A28 1.89615 0.00007 -0.00020 0.00047 0.00027 1.89642 A29 1.89086 0.00003 0.00013 -0.00031 -0.00018 1.89069 A30 1.89000 0.00002 0.00002 -0.00004 -0.00002 1.88998 A31 1.93634 0.00003 -0.00003 0.00004 0.00001 1.93635 A32 1.91642 0.00000 0.00000 0.00011 0.00011 1.91653 A33 1.94363 0.00002 0.00005 -0.00014 -0.00008 1.94354 A34 1.89561 -0.00003 0.00003 -0.00008 -0.00005 1.89557 A35 1.88901 -0.00003 0.00002 -0.00009 -0.00007 1.88894 A36 1.88128 0.00000 -0.00008 0.00015 0.00007 1.88136 A37 1.88179 0.00001 -0.00051 0.00099 0.00048 1.88226 A38 1.97143 0.00020 -0.00058 0.00128 0.00070 1.97213 A39 1.93417 -0.00017 0.00033 -0.00073 -0.00041 1.93376 A40 1.86871 -0.00026 0.00009 -0.00107 -0.00098 1.86773 A41 1.87252 0.00005 0.00009 -0.00014 -0.00005 1.87247 A42 1.93064 0.00016 0.00058 -0.00037 0.00021 1.93085 A43 1.93941 -0.00017 0.00003 -0.00038 -0.00035 1.93906 A44 1.91356 -0.00005 0.00020 -0.00030 -0.00010 1.91346 A45 1.94782 0.00031 -0.00036 0.00097 0.00061 1.94843 A46 1.89344 0.00010 -0.00004 0.00017 0.00013 1.89357 A47 1.88799 -0.00005 0.00001 -0.00011 -0.00010 1.88789 A48 1.87981 -0.00014 0.00016 -0.00036 -0.00020 1.87961 A49 1.93493 -0.00001 -0.00009 0.00009 0.00000 1.93493 A50 1.93037 -0.00004 -0.00018 0.00043 0.00025 1.93063 A51 1.92685 -0.00004 -0.00002 0.00027 0.00025 1.92711 A52 1.88663 0.00004 0.00034 -0.00093 -0.00059 1.88604 A53 1.89322 0.00002 0.00000 0.00004 0.00004 1.89326 A54 1.89053 0.00002 -0.00004 0.00007 0.00003 1.89056 A55 2.10428 -0.00139 0.00112 -0.00174 -0.00063 2.10365 A56 2.09159 0.00584 -0.00221 0.00207 -0.00016 2.09143 A57 2.08265 -0.00454 0.00106 -0.00129 -0.00025 2.08240 A58 2.06405 0.00039 -0.00010 0.00055 0.00045 2.06450 A59 2.18453 0.00089 -0.00175 0.00226 0.00051 2.18503 A60 2.03458 -0.00128 0.00186 -0.00287 -0.00100 2.03358 A61 2.07121 -0.00017 -0.00019 0.00044 0.00025 2.07145 A62 2.12380 0.00063 -0.00064 0.00095 0.00032 2.12411 A63 2.08818 -0.00046 0.00082 -0.00139 -0.00056 2.08762 A64 2.09985 0.00025 -0.00026 0.00055 0.00029 2.10015 A65 2.08365 -0.00055 0.00041 -0.00093 -0.00052 2.08313 A66 2.09961 0.00030 -0.00017 0.00041 0.00024 2.09986 A67 2.09012 0.00008 0.00038 -0.00075 -0.00037 2.08976 A68 2.12061 -0.00011 -0.00037 0.00089 0.00053 2.12113 A69 2.07245 0.00003 -0.00002 -0.00014 -0.00016 2.07229 A70 2.06795 0.00101 -0.00051 0.00046 -0.00004 2.06791 A71 2.17430 -0.00025 -0.00145 0.00434 0.00290 2.17720 A72 2.04093 -0.00077 0.00196 -0.00482 -0.00286 2.03807 A73 1.90073 0.00015 0.00004 -0.00007 -0.00002 1.90071 A74 1.93890 -0.00245 -0.00095 0.00096 0.00001 1.93891 A75 1.94569 0.00148 0.00033 -0.00151 -0.00118 1.94451 A76 1.87583 0.00072 0.00038 0.00070 0.00108 1.87691 A77 1.88224 -0.00033 -0.00089 0.00066 -0.00023 1.88201 A78 1.91812 0.00046 0.00108 -0.00067 0.00041 1.91854 A79 1.93728 -0.00045 0.00003 -0.00006 -0.00004 1.93724 A80 1.93681 -0.00014 -0.00059 0.00084 0.00025 1.93706 A81 1.91436 0.00100 0.00037 -0.00018 0.00019 1.91455 A82 1.90030 0.00008 -0.00033 0.00031 -0.00002 1.90028 A83 1.88834 0.00002 -0.00029 0.00049 0.00020 1.88854 A84 1.88535 -0.00053 0.00084 -0.00145 -0.00061 1.88475 A85 1.94915 0.00045 -0.00138 0.00138 0.00000 1.94915 A86 1.92025 -0.00018 -0.00001 0.00026 0.00026 1.92051 A87 1.92765 0.00000 0.00053 -0.00073 -0.00020 1.92745 A88 1.89089 -0.00009 0.00066 -0.00094 -0.00028 1.89061 A89 1.88665 -0.00018 0.00022 -0.00018 0.00004 1.88669 A90 1.88764 -0.00002 0.00002 0.00016 0.00018 1.88782 A91 1.89188 0.00000 -0.00037 0.00123 0.00086 1.89274 A92 1.94035 -0.00005 0.00002 0.00027 0.00029 1.94064 A93 1.94814 0.00010 -0.00026 -0.00014 -0.00039 1.94775 A94 1.89315 -0.00034 0.00013 -0.00089 -0.00075 1.89239 A95 1.86668 0.00039 0.00022 0.00067 0.00089 1.86756 A96 1.92111 -0.00009 0.00026 -0.00112 -0.00086 1.92025 A97 1.94655 -0.00026 -0.00045 0.00061 0.00016 1.94671 A98 1.91731 0.00025 0.00011 0.00006 0.00017 1.91748 A99 1.92574 -0.00020 0.00008 -0.00036 -0.00029 1.92546 A100 1.89637 0.00004 0.00002 0.00015 0.00016 1.89653 A101 1.89053 0.00014 0.00025 -0.00053 -0.00028 1.89025 A102 1.88596 0.00003 0.00002 0.00006 0.00008 1.88604 A103 1.94238 0.00040 -0.00007 0.00043 0.00035 1.94274 A104 1.91571 -0.00014 -0.00015 0.00040 0.00025 1.91596 A105 1.93683 -0.00010 -0.00008 -0.00020 -0.00028 1.93655 A106 1.89476 -0.00001 0.00013 -0.00003 0.00010 1.89486 A107 1.89124 -0.00020 0.00009 -0.00045 -0.00036 1.89089 A108 1.88132 0.00004 0.00009 -0.00016 -0.00008 1.88125 A109 2.09060 -0.00270 0.00105 -0.00303 -0.00198 2.08862 A110 2.04660 0.00452 -0.00308 0.00238 -0.00069 2.04591 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-3.11990 D159 -3.08990 0.00075 -0.00073 0.00053 -0.00019 -3.09009 D160 0.04663 0.00096 0.00302 -0.00332 -0.00028 0.04635 D161 -2.26769 -0.00048 -0.00434 0.01291 0.00856 -2.25913 D162 2.00474 -0.00069 -0.01068 0.02821 0.01754 2.02228 D163 0.85008 -0.00049 -0.00156 0.00986 0.00828 0.85837 D164 -1.16067 -0.00070 -0.00791 0.02516 0.01726 -1.14341 D165 3.13540 0.00016 0.00046 -0.00040 0.00006 3.13546 D166 -0.02136 0.00067 -0.00009 0.00241 0.00233 -0.01903 D167 0.02583 0.00081 0.00069 0.00090 0.00160 0.02743 D168 -3.13092 0.00133 0.00015 0.00371 0.00386 -3.12706 D169 -1.49856 -0.00055 -0.00983 0.02018 0.01036 -1.48821 D170 0.52378 -0.00002 -0.01030 0.02242 0.01212 0.53591 D171 2.59087 0.00025 -0.01049 0.02299 0.01250 2.60337 D172 1.61010 -0.00125 -0.01007 0.01887 0.00880 1.61890 D173 -2.65074 -0.00071 -0.01054 0.02111 0.01057 -2.64017 D174 -0.58365 -0.00044 -0.01073 0.02168 0.01095 -0.57270 D175 -3.11982 -0.00033 0.00088 -0.00334 -0.00246 -3.12228 D176 0.02161 0.00018 0.00128 -0.00237 -0.00108 0.02053 D177 0.00667 0.00018 0.00032 -0.00052 -0.00020 0.00647 D178 -3.13509 0.00069 0.00073 0.00045 0.00118 -3.13391 D179 3.13916 -0.00047 -0.00199 0.00219 0.00020 3.13935 D180 0.00332 -0.00052 -0.00078 -0.00020 -0.00099 0.00233 D181 -0.00260 0.00003 -0.00158 0.00316 0.00158 -0.00102 D182 -3.13843 -0.00002 -0.00038 0.00077 0.00039 -3.13804 D183 -0.02757 -0.00001 -0.00087 0.00258 0.00171 -0.02585 D184 3.11871 -0.00022 -0.00435 0.00612 0.00178 3.12049 D185 3.11975 -0.00005 0.00032 0.00021 0.00054 3.12028 D186 -0.01717 -0.00026 -0.00315 0.00375 0.00060 -0.01656 D187 0.08423 0.00005 -0.00217 -0.00114 -0.00331 0.08093 D188 -1.96366 -0.00043 -0.00423 0.00073 -0.00350 -1.96716 D189 2.14250 0.00013 -0.00356 0.00201 -0.00155 2.14095 D190 -3.06231 0.00026 0.00151 -0.00490 -0.00339 -3.06571 D191 1.17297 -0.00022 -0.00055 -0.00303 -0.00358 1.16939 D192 -1.00405 0.00035 0.00012 -0.00175 -0.00163 -1.00568 D193 1.03435 0.00021 -0.00018 0.00007 -0.00010 1.03425 D194 -1.06953 0.00013 0.00002 -0.00028 -0.00026 -1.06979 D195 3.12677 0.00020 0.00028 -0.00051 -0.00023 3.12653 D196 -1.03125 -0.00021 -0.00111 -0.00029 -0.00140 -1.03265 D197 -3.13513 -0.00029 -0.00091 -0.00065 -0.00156 -3.13669 D198 1.06117 -0.00021 -0.00065 -0.00087 -0.00153 1.05964 D199 -3.06444 -0.00005 -0.00083 -0.00067 -0.00150 -3.06595 D200 1.11486 -0.00013 -0.00064 -0.00103 -0.00167 1.11320 D201 -0.97203 -0.00006 -0.00038 -0.00125 -0.00163 -0.97366 D202 -0.96787 0.00011 -0.00194 0.00395 0.00200 -0.96587 D203 -3.06398 0.00003 -0.00154 0.00294 0.00141 -3.06257 D204 1.13128 0.00010 -0.00148 0.00282 0.00134 1.13262 D205 1.10422 0.00013 -0.00286 0.00687 0.00401 1.10822 D206 -0.99189 0.00006 -0.00245 0.00586 0.00341 -0.98848 D207 -3.07982 0.00012 -0.00240 0.00574 0.00334 -3.07648 D208 3.13359 -0.00004 -0.00153 0.00476 0.00323 3.13682 D209 1.03748 -0.00012 -0.00112 0.00376 0.00263 1.04011 D210 -1.05045 -0.00006 -0.00107 0.00364 0.00256 -1.04788 D211 1.01429 0.00000 -0.00057 0.00426 0.00369 1.01799 D212 -1.01615 -0.00008 0.00000 0.00184 0.00183 -1.01432 D213 -3.03912 0.00005 -0.00085 0.00376 0.00291 -3.03621 D214 -1.07753 0.00010 0.00015 0.00281 0.00295 -1.07458 D215 -3.10798 0.00002 0.00071 0.00038 0.00109 -3.10688 D216 1.15224 0.00015 -0.00014 0.00231 0.00217 1.15441 D217 3.10856 0.00029 -0.00025 0.00387 0.00362 3.11218 D218 1.07812 0.00021 0.00032 0.00145 0.00176 1.07988 D219 -0.94485 0.00035 -0.00053 0.00337 0.00284 -0.94201 D220 -0.90040 -0.00085 -0.00065 0.00117 0.00052 -0.89988 D221 -2.99283 -0.00082 -0.00084 0.00149 0.00066 -2.99217 D222 1.21417 -0.00078 -0.00114 0.00216 0.00102 1.21519 D223 -3.08765 0.00088 -0.00095 0.00332 0.00237 -3.08529 D224 1.10311 0.00091 -0.00114 0.00364 0.00251 1.10561 D225 -0.97308 0.00095 -0.00144 0.00431 0.00287 -0.97021 D226 1.17330 -0.00005 -0.00134 0.00348 0.00215 1.17545 D227 -0.91913 -0.00002 -0.00152 0.00381 0.00229 -0.91684 D228 -2.99531 0.00002 -0.00183 0.00447 0.00265 -2.99266 D229 0.01560 -0.00031 -0.00127 0.00049 -0.00078 0.01481 D230 -3.13393 -0.00043 -0.00207 0.00128 -0.00080 -3.13473 D231 3.12899 0.00009 0.00003 0.00037 0.00040 3.12939 D232 -0.02054 -0.00004 -0.00076 0.00115 0.00039 -0.02015 D233 -2.79836 0.00047 -0.01209 0.03745 0.02535 -2.77301 D234 -0.75630 0.00065 -0.01257 0.03798 0.02541 -0.73089 D235 1.46248 0.00087 -0.01347 0.04177 0.02831 1.49079 D236 0.37267 -0.00002 -0.01342 0.03747 0.02406 0.39673 D237 2.41473 0.00016 -0.01389 0.03801 0.02411 2.43885 D238 -1.64967 0.00038 -0.01479 0.04180 0.02701 -1.62266 D239 -0.00587 0.00009 0.00122 -0.00092 0.00030 -0.00557 D240 -3.08583 0.00030 -0.00158 0.00983 0.00826 -3.07757 D241 3.10573 0.00063 0.00256 -0.00091 0.00164 3.10738 D242 0.02577 0.00083 -0.00024 0.00985 0.00960 0.03538 D243 -3.12595 0.00002 0.00089 -0.00163 -0.00073 -3.12669 D244 0.02133 -0.00006 0.00004 -0.00086 -0.00082 0.02051 D245 0.00768 -0.00011 0.00009 -0.00083 -0.00074 0.00694 D246 -3.12822 -0.00019 -0.00076 -0.00007 -0.00083 -3.12905 D247 3.13992 -0.00002 0.00086 -0.00081 0.00006 3.13998 D248 0.00468 0.00009 0.00023 0.00033 0.00055 0.00523 D249 0.00403 -0.00010 0.00001 -0.00004 -0.00003 0.00399 D250 -3.13122 0.00001 -0.00062 0.00109 0.00047 -3.13075 D251 3.11815 -0.00040 0.00247 -0.00450 -0.00204 3.11611 D252 -0.03053 -0.00002 0.00024 -0.00012 0.00012 -0.03041 D253 -0.01715 -0.00029 0.00184 -0.00338 -0.00155 -0.01869 D254 3.11736 0.00009 -0.00039 0.00100 0.00061 3.11797 D255 -3.04248 0.00014 0.00216 -0.00696 -0.00480 -3.04728 D256 1.18045 -0.00007 0.00263 -0.00713 -0.00450 1.17594 D257 -1.00088 0.00004 0.00279 -0.00781 -0.00502 -1.00590 D258 0.10663 -0.00026 0.00451 -0.01159 -0.00708 0.09955 D259 -1.95363 -0.00047 0.00497 -0.01176 -0.00679 -1.96041 D260 2.14823 -0.00036 0.00514 -0.01244 -0.00730 2.14092 D261 0.03072 -0.00007 -0.00096 0.00041 -0.00055 0.03017 D262 3.11639 -0.00045 0.00171 -0.00965 -0.00793 3.10845 D263 -3.11857 0.00035 -0.00335 0.00514 0.00179 -3.11678 D264 -0.03290 -0.00004 -0.00068 -0.00492 -0.00560 -0.03850 D265 1.02562 0.00015 -0.00118 0.00252 0.00134 1.02696 D266 -1.07914 0.00011 -0.00090 0.00201 0.00111 -1.07803 D267 3.11909 0.00015 -0.00094 0.00198 0.00104 3.12014 D268 -1.04883 -0.00006 -0.00041 0.00130 0.00089 -1.04793 D269 3.12959 -0.00010 -0.00012 0.00079 0.00067 3.13026 D270 1.04464 -0.00006 -0.00017 0.00077 0.00060 1.04524 D271 -3.07117 -0.00005 -0.00122 0.00278 0.00156 -3.06961 D272 1.10725 -0.00009 -0.00093 0.00227 0.00133 1.10858 D273 -0.97770 -0.00005 -0.00098 0.00224 0.00127 -0.97644 D274 -0.97891 0.00011 0.00033 -0.00102 -0.00069 -0.97959 D275 -3.07376 0.00014 0.00029 -0.00101 -0.00072 -3.07448 D276 1.12390 0.00011 0.00044 -0.00132 -0.00088 1.12302 D277 1.08855 -0.00004 0.00032 -0.00070 -0.00038 1.08817 D278 -1.00630 -0.00002 0.00028 -0.00069 -0.00041 -1.00672 D279 -3.09183 -0.00004 0.00042 -0.00100 -0.00058 -3.09240 D280 3.12287 -0.00012 0.00080 -0.00207 -0.00127 3.12160 D281 1.02801 -0.00010 0.00076 -0.00206 -0.00131 1.02671 D282 -1.05751 -0.00012 0.00091 -0.00237 -0.00147 -1.05898 D283 -0.90282 -0.00008 -0.00078 0.00310 0.00232 -0.90050 D284 -2.99599 -0.00005 -0.00080 0.00309 0.00229 -2.99370 D285 1.20697 0.00002 -0.00099 0.00361 0.00262 1.20959 D286 1.14889 0.00009 -0.00114 0.00239 0.00125 1.15014 D287 -0.94428 0.00011 -0.00116 0.00238 0.00122 -0.94307 D288 -3.02451 0.00019 -0.00135 0.00290 0.00155 -3.02296 D289 -3.11471 -0.00006 -0.00100 0.00092 -0.00008 -3.11479 D290 1.07530 -0.00003 -0.00102 0.00091 -0.00011 1.07519 D291 -1.00493 0.00004 -0.00121 0.00143 0.00022 -1.00470 D292 1.03663 -0.00040 0.00066 -0.00484 -0.00418 1.03245 D293 -1.05756 -0.00027 0.00003 -0.00368 -0.00365 -1.06121 D294 3.13128 -0.00048 0.00053 -0.00539 -0.00486 3.12643 D295 -0.98939 0.00002 -0.00071 -0.00024 -0.00094 -0.99034 D296 -3.08358 0.00015 -0.00134 0.00092 -0.00042 -3.08400 D297 1.10526 -0.00005 -0.00084 -0.00079 -0.00163 1.10364 D298 -3.00231 0.00019 -0.00074 0.00022 -0.00052 -3.00284 D299 1.18669 0.00031 -0.00138 0.00137 0.00000 1.18668 D300 -0.90766 0.00011 -0.00087 -0.00033 -0.00121 -0.90886 D301 -3.02892 -0.00557 -0.01584 -0.02834 -0.04417 -3.07309 D302 -0.07858 -0.00811 -0.00915 -0.04566 -0.05483 -0.13341 D303 -2.09346 0.00291 0.01062 -0.00847 0.00216 -2.09130 D304 1.10754 0.00318 0.00785 0.00203 0.00988 1.11742 D305 -0.44423 0.00101 0.01988 -0.03043 -0.01055 -0.45478 D306 2.75676 0.00127 0.01711 -0.01993 -0.00283 2.75393 D307 -2.68246 -0.00350 -0.01735 0.00823 -0.00913 -2.69159 D308 1.88024 -0.00278 -0.02547 0.02619 0.00072 1.88096 Item Value Threshold Converged? Maximum Force 0.011400 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.290505 0.001800 NO RMS Displacement 0.071752 0.001200 NO Predicted change in Energy=-8.455239D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 03:05:55 2017, MaxMem= 2147483648 cpu: 6.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.01D-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 6 0 -3.628040 -0.349444 -1.058366 2 6 0 -3.975331 -1.715935 -1.222566 3 6 0 -5.252879 -2.028773 -1.710987 4 1 0 -5.524798 -3.074380 -1.844553 5 6 0 -6.178968 -1.035188 -2.013572 6 1 0 -7.168845 -1.302289 -2.380685 7 6 0 -5.830797 0.302159 -1.843754 8 1 0 -6.553468 1.082075 -2.076952 9 6 0 -4.559746 0.669484 -1.380102 10 6 0 -4.263453 2.155683 -1.222920 11 1 0 -3.196216 2.258129 -0.997294 12 6 0 -5.048013 2.758920 -0.042281 13 1 0 -4.797051 2.251940 0.895380 14 1 0 -6.129671 2.665704 -0.213826 15 1 0 -4.806849 3.825041 0.066201 16 6 0 -4.519253 2.941429 -2.522257 17 1 0 -3.946214 2.516913 -3.356847 18 1 0 -4.219359 3.989880 -2.388511 19 1 0 -5.583312 2.928773 -2.794478 20 6 0 -3.045413 -2.883057 -0.905286 21 1 0 -2.185966 -2.487200 -0.355285 22 6 0 -3.702497 -3.949489 -0.008067 23 1 0 -4.092365 -3.503596 0.913830 24 1 0 -2.960469 -4.713528 0.261101 25 1 0 -4.531545 -4.455400 -0.521052 26 6 0 -2.506394 -3.520146 -2.199526 27 1 0 -1.986003 -2.774456 -2.815202 28 1 0 -3.328251 -3.940119 -2.795335 29 1 0 -1.801481 -4.330355 -1.963492 30 6 0 -2.301325 1.092515 1.347294 31 6 0 -1.841565 2.415471 1.578188 32 6 0 -2.348567 3.111740 2.685643 33 1 0 -2.019008 4.134926 2.854947 34 6 0 -3.254428 2.527141 3.564468 35 1 0 -3.639382 3.090794 4.412909 36 6 0 -3.653381 1.211188 3.356837 37 1 0 -4.344559 0.740302 4.053472 38 6 0 -3.188406 0.467686 2.261915 39 6 0 -0.838882 3.164601 0.702225 40 1 0 -0.465045 2.484261 -0.070567 41 6 0 0.373302 3.640263 1.528627 42 1 0 0.874523 2.794650 2.012873 43 1 0 0.065920 4.360012 2.299390 44 1 0 1.097210 4.136785 0.870908 45 6 0 -1.497169 4.366903 -0.005198 46 1 0 -2.339775 4.055737 -0.632303 47 1 0 -0.762398 4.877045 -0.642428 48 1 0 -1.870066 5.089442 0.733487 49 6 0 -3.689773 -0.967948 2.143611 50 1 0 -3.160332 -1.452471 1.318465 51 6 0 -5.201095 -1.007342 1.842775 52 1 0 -5.438491 -0.487840 0.910209 53 1 0 -5.757404 -0.531106 2.662033 54 1 0 -5.545651 -2.046198 1.756107 55 6 0 -3.383232 -1.783252 3.416964 56 1 0 -2.321540 -1.726050 3.680304 57 1 0 -3.647395 -2.837312 3.255982 58 1 0 -3.970836 -1.416515 4.269081 59 6 0 3.280289 0.516006 -1.154214 60 6 0 3.726485 1.814173 -1.522772 61 6 0 4.781282 1.941909 -2.437474 62 1 0 5.123838 2.932432 -2.728199 63 6 0 5.412010 0.820900 -2.972070 64 1 0 6.241746 0.937990 -3.667737 65 6 0 4.972108 -0.447781 -2.610935 66 1 0 5.461869 -1.326156 -3.028860 67 6 0 3.901901 -0.626806 -1.719385 68 6 0 3.494767 -2.068018 -1.423876 69 1 0 2.611378 -2.055398 -0.785124 70 6 0 4.594782 -2.815696 -0.647199 71 1 0 4.807024 -2.314747 0.302990 72 1 0 5.520050 -2.859358 -1.238296 73 1 0 4.275355 -3.844492 -0.431967 74 6 0 3.116806 -2.829023 -2.711318 75 1 0 2.328738 -2.301811 -3.266499 76 1 0 2.752001 -3.834817 -2.460306 77 1 0 3.982963 -2.938196 -3.376748 78 6 0 1.841332 3.445653 -1.854563 79 1 0 1.113739 2.623311 -1.876671 80 1 0 2.156030 3.652887 -2.886687 81 1 0 1.337669 4.337594 -1.457432 82 6 0 3.060442 3.078743 -0.984789 83 1 0 2.677242 2.849752 0.017548 84 6 0 4.004369 4.283762 -0.833525 85 1 0 4.902068 4.012765 -0.263186 86 1 0 3.483097 5.091855 -0.302818 87 1 0 4.321811 4.681784 -1.806826 88 6 0 2.169013 -2.195983 1.776659 89 6 0 2.848398 -2.990960 2.712968 90 1 0 2.444528 -3.967285 2.973156 91 6 0 4.030418 -2.559279 3.306141 92 1 0 4.551836 -3.194891 4.020335 93 6 0 4.533964 -1.304069 2.981048 94 1 0 5.457603 -0.957992 3.441873 95 6 0 3.874442 -0.460935 2.073797 96 6 0 4.512379 0.907422 1.827185 97 1 0 3.851604 1.492236 1.182042 98 6 0 5.862929 0.771048 1.098256 99 1 0 5.737508 0.262748 0.136537 100 1 0 6.574257 0.198243 1.709834 101 1 0 6.293840 1.764236 0.911251 102 6 0 4.661520 1.711438 3.133679 103 1 0 3.692334 1.822138 3.637467 104 1 0 5.057924 2.712241 2.913136 105 1 0 5.354390 1.220045 3.829766 106 6 0 0.880684 -2.749929 1.190287 107 1 0 0.704733 -2.216172 0.246830 108 6 0 0.937838 -4.244423 0.828167 109 1 0 1.810667 -4.461398 0.199821 110 1 0 0.029405 -4.523564 0.277131 111 1 0 0.991830 -4.879104 1.722233 112 6 0 -0.314163 -2.433213 2.101423 113 1 0 -0.424846 -1.350392 2.236450 114 1 0 -0.168437 -2.893531 3.088127 115 1 0 -1.246630 -2.819212 1.671487 116 33 0 -1.860809 0.176923 -0.360342 117 33 0 1.789564 0.402212 0.206689 118 6 0 2.684388 -0.918396 1.447170 119 50 0 0.147991 -0.731113 -1.652759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0730624 0.0395088 0.0368062 Leave Link 202 at Thu Oct 12 03:05:55 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9476.3261921670 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= -0.3450742829 Hartrees. Nuclear repulsion after empirical dispersion term = 9475.9811178842 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 03:05:55 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132764 LenP2D= 276649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.88D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.95D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8401061894 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1563 1563 1563 1563 1563 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 03:11:14 2017, MaxMem= 2147483648 cpu: 2539.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 03:11:14 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004488 0.001580 0.004834 Ang= 0.78 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78355601023 Leave Link 401 at Thu Oct 12 03:11:40 2017, MaxMem= 2147483648 cpu: 209.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63743555715 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63743555715 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-03 BMatP= 6.04D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.54D-05 MaxDP=4.46D-03 OVMax= 1.46D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.54D-05 CP: 1.00D+00 E= -6346.64641709794 Delta-E= -0.008981540790 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64641709794 IErMin= 2 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-05 BMatP= 6.04D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.175D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.175D-01 0.982D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=5.67D-03 DE=-8.98D-03 OVMax= 1.17D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 8.58D-01 E= -6346.64583678977 Delta-E= 0.000580308175 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64641709794 IErMin= 2 ErrMin= 1.40D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 8.98D-05 IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 Coeff-Com: -0.199D-03 0.719D+00 0.281D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.646D-04 0.774D+00 0.226D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.08D-03 DE= 5.80D-04 OVMax= 9.33D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 8.28D-06 CP: 1.00D+00 9.09D-01 5.73D-01 E= -6346.64650107609 Delta-E= -0.000664286319 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64650107609 IErMin= 4 ErrMin= 5.88D-05 ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 8.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.476D+00 0.135D+00 0.390D+00 Coeff: -0.140D-02 0.476D+00 0.135D+00 0.390D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=1.24D-03 DE=-6.64D-04 OVMax= 3.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 9.37D-01 4.19D-01 4.69D-01 E= -6346.64652650153 Delta-E= -0.000025425443 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64652650153 IErMin= 5 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.268D+00 0.619D-01 0.326D+00 0.345D+00 Coeff: -0.100D-02 0.268D+00 0.619D-01 0.326D+00 0.345D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=6.73D-04 DE=-2.54D-05 OVMax= 1.83D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64821666235 Delta-E= -0.001690160816 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64821666235 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 9.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=6.73D-04 DE=-1.69D-03 OVMax= 2.53D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -6346.64820712878 Delta-E= 0.000009533562 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64821666235 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 9.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D+00 0.413D+00 Coeff: 0.587D+00 0.413D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.71D-03 DE= 9.53D-06 OVMax= 4.61D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.68D-06 CP: 1.00D+00 9.67D-01 E= -6346.64820197588 Delta-E= 0.000005152902 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64821666235 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 9.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-01 0.501D+00 0.441D+00 Coeff: 0.587D-01 0.501D+00 0.441D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.45D-06 MaxDP=1.20D-03 DE= 5.15D-06 OVMax= 3.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.00D+00 4.20D-01 E= -6346.64822484448 Delta-E= -0.000022868595 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64822484448 IErMin= 4 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 9.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.361D+00 0.349D+00 0.296D+00 Coeff: -0.502D-02 0.361D+00 0.349D+00 0.296D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.82D-04 DE=-2.29D-05 OVMax= 7.96D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 1.00D+00 5.03D-01 5.90D-01 E= -6346.64822753112 Delta-E= -0.000002686640 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64822753112 IErMin= 5 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.224D+00 0.219D+00 0.217D+00 0.348D+00 Coeff: -0.712D-02 0.224D+00 0.219D+00 0.217D+00 0.348D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=5.80D-05 DE=-2.69D-06 OVMax= 1.48D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.00D+00 4.87D-01 4.86D-01 5.78D-01 E= -6346.64822767565 Delta-E= -0.000000144537 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64822767565 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.998D-01 0.977D-01 0.102D+00 0.227D+00 0.477D+00 Coeff: -0.397D-02 0.998D-01 0.977D-01 0.102D+00 0.227D+00 0.477D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.84D-05 DE=-1.45D-07 OVMax= 3.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.32D-08 CP: 1.00D+00 1.00D+00 4.85D-01 4.72D-01 5.82D-01 CP: 7.82D-01 E= -6346.64822768277 Delta-E= -0.000000007121 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64822768277 IErMin= 7 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.378D-01 0.371D-01 0.403D-01 0.114D+00 0.348D+00 Coeff-Com: 0.425D+00 Coeff: -0.167D-02 0.378D-01 0.371D-01 0.403D-01 0.114D+00 0.348D+00 Coeff: 0.425D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=8.66D-06 DE=-7.12D-09 OVMax= 1.30D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.25D-08 CP: 1.00D+00 1.00D+00 4.86D-01 4.78D-01 5.60D-01 CP: 7.18D-01 6.76D-01 E= -6346.64822768488 Delta-E= -0.000000002110 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64822768488 IErMin= 8 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-03 0.118D-01 0.116D-01 0.131D-01 0.474D-01 0.173D+00 Coeff-Com: 0.319D+00 0.425D+00 Coeff: -0.623D-03 0.118D-01 0.116D-01 0.131D-01 0.474D-01 0.173D+00 Coeff: 0.319D+00 0.425D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.64D-06 DE=-2.11D-09 OVMax= 4.95D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.00D+00 4.86D-01 4.78D-01 5.66D-01 CP: 7.26D-01 7.08D-01 7.55D-01 E= -6346.64822768473 Delta-E= 0.000000000158 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.64822768488 IErMin= 9 ErrMin= 8.25D-08 ErrMax= 8.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.250D-02 0.248D-02 0.304D-02 0.151D-01 0.626D-01 Coeff-Com: 0.146D+00 0.270D+00 0.499D+00 Coeff: -0.180D-03 0.250D-02 0.248D-02 0.304D-02 0.151D-01 0.626D-01 Coeff: 0.146D+00 0.270D+00 0.499D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=7.37D-07 DE= 1.58D-10 OVMax= 1.58D-06 SCF Done: E(RB97D) = -6346.64822768 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0026 KE= 6.329983795101D+03 PE=-3.399386706066D+04 EE= 1.184125391999D+04 Leave Link 502 at Thu Oct 12 03:18:33 2017, MaxMem= 2147483648 cpu: 3276.6 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132764 LenP2D= 276649. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 03:18:37 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 Thu Oct 12 03:18:37 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 03:19:44 2017, MaxMem= 2147483648 cpu: 532.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.77012811D-01-1.95470628D-01 1.00274258D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392768 -0.000417274 -0.000556614 2 6 -0.001338155 -0.000418730 -0.000998106 3 6 0.000467563 -0.000095599 0.000022261 4 1 -0.000092788 0.000293893 -0.000111555 5 6 -0.000252349 0.000092876 -0.000218727 6 1 -0.000033426 0.000003574 0.000030760 7 6 -0.000031928 0.000120518 0.000272361 8 1 0.000060290 -0.000027304 0.000002576 9 6 -0.001275948 -0.000482936 -0.000122638 10 6 0.000313668 -0.000288034 0.000368304 11 1 -0.000397719 -0.000560888 -0.000125247 12 6 -0.000058335 0.000094012 -0.000072840 13 1 -0.000078292 -0.000121676 0.000052664 14 1 0.000057493 0.000039856 -0.000053498 15 1 0.000004706 -0.000038916 -0.000001119 16 6 0.000015198 0.000009584 -0.000175625 17 1 -0.000032345 0.000030400 0.000022224 18 1 0.000026523 0.000027440 -0.000001370 19 1 0.000109874 0.000003256 0.000018150 20 6 0.000231939 0.000180748 0.000141043 21 1 0.000665333 0.000141735 0.000464069 22 6 0.000005327 -0.000286699 0.000039550 23 1 0.000028307 -0.000055942 0.000023996 24 1 0.000018276 -0.000010182 -0.000071863 25 1 0.000268470 -0.000056891 0.000275496 26 6 0.000420730 0.000190584 -0.000375763 27 1 -0.000025104 -0.000014142 0.000080781 28 1 -0.000120082 -0.000016942 0.000008013 29 1 -0.000034406 0.000001154 0.000059188 30 6 0.001122030 0.000977985 -0.000181608 31 6 -0.000710959 0.000204640 0.000913833 32 6 0.000320225 -0.000236754 0.000183797 33 1 -0.000187104 -0.000120256 0.000049481 34 6 -0.000104513 0.000267517 0.000253052 35 1 0.000023275 0.000032853 -0.000001770 36 6 -0.000340223 -0.000063641 -0.000090466 37 1 0.000087139 0.000071051 -0.000115311 38 6 -0.000203160 0.000383677 0.000344835 39 6 -0.000234605 -0.000676216 -0.000614485 40 1 -0.000002782 -0.000479829 0.000094609 41 6 0.000483367 -0.000105210 -0.000267128 42 1 0.000038734 -0.000265509 0.000073457 43 1 0.000167279 -0.000063207 -0.000164595 44 1 -0.000010882 0.000099640 -0.000035725 45 6 -0.000275169 0.000291832 -0.000172155 46 1 0.000411125 0.000646287 0.000252868 47 1 0.000022945 -0.000071664 0.000065198 48 1 0.000124374 -0.000034659 -0.000096144 49 6 0.000184693 -0.000285532 -0.000281259 50 1 -0.000057044 0.000186539 0.000392957 51 6 -0.000098467 0.000130011 0.000166300 52 1 -0.000041407 0.000259985 -0.000114581 53 1 -0.000005487 -0.000107393 -0.000101127 54 1 0.000014806 0.000021835 -0.000007230 55 6 0.000212573 0.000080119 0.000425398 56 1 -0.000450267 0.000038813 0.000107341 57 1 -0.000054628 -0.000006912 -0.000048491 58 1 0.000056482 -0.000115987 -0.000055051 59 6 -0.000518377 0.001046755 -0.000184362 60 6 0.000643173 0.000362614 -0.001102073 61 6 -0.000137552 0.000280145 0.000472625 62 1 0.000109169 -0.000215254 -0.000008531 63 6 0.000179873 -0.000297782 -0.000052727 64 1 -0.000014425 -0.000016533 -0.000038209 65 6 -0.000011490 0.000107335 -0.000180927 66 1 -0.000042288 0.000097734 -0.000029115 67 6 0.000247721 0.000115871 0.000097051 68 6 -0.000247498 0.000101399 -0.000372189 69 1 0.000178386 -0.000222024 0.000102056 70 6 0.000203751 -0.000110681 0.000165764 71 1 -0.000012664 -0.000041322 -0.000045597 72 1 -0.000014234 -0.000077642 0.000058934 73 1 -0.000115954 0.000010097 0.000012306 74 6 0.000012243 -0.000084407 -0.000112929 75 1 0.000281088 -0.000138586 -0.000064127 76 1 0.000017805 0.000029588 -0.000000862 77 1 -0.000043032 -0.000047545 0.000079216 78 6 -0.000264066 -0.000108011 -0.000239906 79 1 -0.000003755 0.000213996 0.000015021 80 1 0.000111925 0.000003914 0.000051892 81 1 0.000014867 -0.000110171 0.000002411 82 6 -0.000077286 -0.000457811 0.000072652 83 1 -0.000035348 0.000114178 0.000098412 84 6 -0.000233959 0.000175731 -0.000014126 85 1 0.000092431 0.000066869 0.000023847 86 1 -0.000012104 -0.000056193 0.000031536 87 1 -0.000078431 0.000056162 0.000025393 88 6 -0.000010356 -0.000960942 0.001247548 89 6 0.000026758 -0.000135837 -0.000714546 90 1 0.000243781 0.000136380 -0.000010562 91 6 0.000221122 0.000172935 0.000257469 92 1 -0.000012133 -0.000004596 -0.000002206 93 6 0.000085676 -0.000105321 -0.000174668 94 1 -0.000001162 -0.000008703 -0.000035679 95 6 0.000228732 -0.000171904 0.000565191 96 6 -0.000563386 0.000023751 -0.000480219 97 1 0.000246913 -0.000269840 0.000106493 98 6 0.000033701 0.000148027 0.000150108 99 1 0.000000333 -0.000053790 -0.000141932 100 1 -0.000012960 0.000040347 -0.000075170 101 1 -0.000031263 0.000000866 -0.000010349 102 6 -0.000003257 -0.000017515 0.000288222 103 1 0.000000882 -0.000009355 -0.000013498 104 1 -0.000020105 -0.000017030 -0.000044213 105 1 -0.000042197 0.000009926 0.000046818 106 6 0.000272946 -0.000353324 0.000254843 107 1 -0.000123084 0.000213786 -0.001119600 108 6 -0.000457807 0.000293849 0.000105718 109 1 0.000063072 -0.000117973 -0.000048984 110 1 0.000010866 0.000064907 0.000064094 111 1 -0.000151960 -0.000100557 -0.000030579 112 6 0.000205017 0.000233944 -0.000490156 113 1 -0.000142115 -0.000095373 0.000179171 114 1 -0.000012406 -0.000028996 -0.000015415 115 1 -0.000042931 0.000119419 -0.000194043 116 33 0.001332206 -0.000383764 -0.001552697 117 33 0.002182627 -0.001653793 0.000285689 118 6 -0.000919238 0.001538660 0.000216760 119 50 -0.001860647 0.001295900 0.002550484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550484 RMS 0.000392520 Leave Link 716 at Thu Oct 12 03:19:44 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 0.004890812 RMS 0.000611737 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 = .61174D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 7 6 8 9 11 13 10 14 15 16 DE= -3.29D-04 DEPred=-8.46D-04 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.23D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00242 0.00247 Eigenvalues --- 0.00257 0.00288 0.00293 0.00362 0.00386 Eigenvalues --- 0.00413 0.00433 0.00449 0.00471 0.00519 Eigenvalues --- 0.00649 0.01091 0.01119 0.01182 0.01258 Eigenvalues --- 0.01263 0.01278 0.01294 0.01314 0.01344 Eigenvalues --- 0.01356 0.01408 0.01584 0.01670 0.01786 Eigenvalues --- 0.01821 0.01943 0.01995 0.02010 0.02067 Eigenvalues --- 0.02117 0.02119 0.02124 0.02129 0.02130 Eigenvalues --- 0.02134 0.02137 0.02140 0.02157 0.02158 Eigenvalues --- 0.02165 0.02172 0.02184 0.02189 0.02203 Eigenvalues --- 0.02206 0.02378 0.02799 0.03429 0.03531 Eigenvalues --- 0.03570 0.03609 0.03655 0.03696 0.03802 Eigenvalues --- 0.04118 0.04200 0.04735 0.04750 0.04832 Eigenvalues --- 0.04841 0.04868 0.04873 0.04898 0.04931 Eigenvalues --- 0.05105 0.05346 0.05352 0.05380 0.05388 Eigenvalues --- 0.05397 0.05402 0.05408 0.05411 0.05414 Eigenvalues --- 0.05417 0.05457 0.05468 0.05472 0.05476 Eigenvalues --- 0.05483 0.05490 0.05500 0.05516 0.05520 Eigenvalues --- 0.05521 0.05531 0.05555 0.05558 0.05561 Eigenvalues --- 0.05564 0.05570 0.05571 0.05573 0.05576 Eigenvalues --- 0.05580 0.05592 0.05599 0.05602 0.05608 Eigenvalues --- 0.05616 0.05651 0.05655 0.05686 0.05797 Eigenvalues --- 0.06112 0.07177 0.09108 0.09904 0.10727 Eigenvalues --- 0.12115 0.13927 0.14323 0.14350 0.15112 Eigenvalues --- 0.15904 0.15970 0.15977 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16038 0.16071 0.16074 0.16137 0.16258 Eigenvalues --- 0.16628 0.16790 0.16871 0.16965 0.16983 Eigenvalues --- 0.17041 0.17426 0.17688 0.18305 0.18320 Eigenvalues --- 0.18371 0.18386 0.18541 0.18664 0.18871 Eigenvalues --- 0.19757 0.20809 0.21686 0.22071 0.22094 Eigenvalues --- 0.22184 0.22432 0.22962 0.23421 0.23467 Eigenvalues --- 0.23490 0.23524 0.24285 0.24835 0.24841 Eigenvalues --- 0.24910 0.24930 0.24944 0.24958 0.24976 Eigenvalues --- 0.24994 0.25718 0.26436 0.27099 0.28192 Eigenvalues --- 0.28204 0.28295 0.28304 0.28308 0.28327 Eigenvalues --- 0.28359 0.28374 0.28392 0.28450 0.28468 Eigenvalues --- 0.28476 0.28483 0.28579 0.28645 0.29241 Eigenvalues --- 0.29307 0.29516 0.29668 0.29837 0.29919 Eigenvalues --- 0.29985 0.30468 0.30779 0.32626 0.33552 Eigenvalues --- 0.33732 0.33757 0.33775 0.33787 0.33794 Eigenvalues --- 0.33796 0.33799 0.33809 0.33816 0.33821 Eigenvalues --- 0.33824 0.33824 0.33827 0.33828 0.33831 Eigenvalues --- 0.33840 0.33843 0.33849 0.33851 0.33852 Eigenvalues --- 0.33862 0.33866 0.33875 0.33881 0.33888 Eigenvalues --- 0.33895 0.33902 0.33912 0.33914 0.33925 Eigenvalues --- 0.33929 0.33934 0.33935 0.33945 0.33951 Eigenvalues --- 0.33956 0.33973 0.34007 0.34035 0.34068 Eigenvalues --- 0.34091 0.34129 0.34157 0.34178 0.34199 Eigenvalues --- 0.34219 0.34241 0.34257 0.34260 0.34301 Eigenvalues --- 0.34341 0.34441 0.34544 0.34869 0.34910 Eigenvalues --- 0.34926 0.34939 0.34942 0.34946 0.34983 Eigenvalues --- 0.34994 0.35026 0.35037 0.35040 0.35050 Eigenvalues --- 0.35082 0.35625 0.37365 0.39106 0.39298 Eigenvalues --- 0.39606 0.40171 0.40431 0.41163 0.42262 Eigenvalues --- 0.43010 0.43170 0.43511 0.44241 0.45286 Eigenvalues --- 0.45350 0.45364 0.45449 0.45473 0.45532 Eigenvalues --- 0.45624 0.45784 0.46686 0.46696 0.46844 Eigenvalues --- 0.46874 0.49348 0.66506 0.70554 0.76425 Eigenvalues --- 1.70714 RFO step: Lambda=-1.19391801D-03 EMin= 1.59689231D-03 Quartic linear search produced a step of -0.26662. Iteration 1 RMS(Cart)= 0.08887789 RMS(Int)= 0.00067872 Iteration 2 RMS(Cart)= 0.00243736 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 ITry= 1 IFail=0 DXMaxC= 4.06D-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 2.68239 -0.00016 -0.00016 0.00218 0.00203 2.68442 R2 2.67902 -0.00020 0.00014 0.00043 0.00057 2.67959 R3 3.72588 0.00212 0.00036 0.01010 0.01046 3.73634 R4 2.65138 -0.00011 -0.00006 0.00004 -0.00002 2.65136 R5 2.88305 0.00095 -0.00013 0.00212 0.00198 2.88503 R6 2.05718 -0.00025 0.00001 -0.00044 -0.00044 2.05674 R7 2.62965 0.00045 0.00000 0.00061 0.00061 2.63026 R8 2.05795 0.00002 0.00000 0.00004 0.00004 2.05799 R9 2.63111 0.00022 0.00005 0.00011 0.00016 2.63127 R10 2.05703 -0.00006 0.00001 -0.00011 -0.00010 2.05693 R11 2.64931 -0.00007 -0.00006 -0.00060 -0.00066 2.64864 R12 2.87914 -0.00077 -0.00005 0.00036 0.00031 2.87945 R13 2.07043 -0.00047 -0.00001 -0.00036 -0.00038 2.07006 R14 2.91124 -0.00002 -0.00001 0.00007 0.00006 2.91130 R15 2.90987 0.00013 0.00000 0.00048 0.00048 2.91036 R16 2.06942 0.00009 -0.00002 0.00032 0.00030 2.06972 R17 2.07707 -0.00005 0.00000 -0.00011 -0.00010 2.07697 R18 2.07573 -0.00004 0.00000 -0.00005 -0.00005 2.07567 R19 2.07451 -0.00005 -0.00001 -0.00009 -0.00010 2.07441 R20 2.07618 0.00004 0.00000 0.00005 0.00004 2.07623 R21 2.07568 -0.00011 -0.00001 -0.00016 -0.00017 2.07551 R22 2.06824 0.00081 -0.00002 0.00094 0.00092 2.06916 R23 2.91167 0.00029 0.00008 0.00047 0.00056 2.91223 R24 2.91011 0.00022 0.00004 0.00075 0.00078 2.91089 R25 2.07070 -0.00001 0.00001 0.00028 0.00029 2.07099 R26 2.07596 0.00000 0.00000 -0.00002 -0.00001 2.07595 R27 2.07562 -0.00031 0.00000 -0.00057 -0.00057 2.07505 R28 2.07519 -0.00006 -0.00003 -0.00050 -0.00052 2.07467 R29 2.07596 0.00009 -0.00001 0.00018 0.00018 2.07614 R30 2.07789 -0.00001 0.00000 -0.00007 -0.00007 2.07781 R31 2.68242 -0.00070 0.00017 -0.00254 -0.00237 2.68005 R32 2.68172 0.00065 -0.00020 0.00225 0.00205 2.68377 R33 3.75499 0.00120 -0.00057 0.00426 0.00369 3.75868 R34 2.65121 -0.00007 -0.00009 0.00019 0.00010 2.65131 R35 2.88694 0.00063 0.00014 -0.00021 -0.00008 2.88687 R36 2.05640 -0.00016 0.00005 -0.00056 -0.00051 2.05589 R37 2.62847 0.00001 0.00011 0.00011 0.00022 2.62869 R38 2.05776 0.00001 -0.00001 0.00005 0.00004 2.05780 R39 2.62802 0.00033 0.00016 0.00033 0.00049 2.62850 R40 2.05690 -0.00016 0.00001 -0.00043 -0.00042 2.05648 R41 2.65091 0.00035 -0.00012 0.00049 0.00037 2.65128 R42 2.88232 -0.00015 -0.00015 0.00175 0.00160 2.88392 R43 2.06994 0.00023 -0.00006 0.00057 0.00051 2.07045 R44 2.91446 0.00021 -0.00002 0.00121 0.00119 2.91566 R45 2.91491 0.00050 -0.00005 0.00082 0.00077 2.91568 R46 2.07076 0.00026 -0.00003 0.00051 0.00048 2.07124 R47 2.07577 -0.00021 0.00005 -0.00074 -0.00069 2.07508 R48 2.07282 0.00006 0.00015 -0.00038 -0.00023 2.07260 R49 2.07015 -0.00064 0.00000 0.00006 0.00006 2.07021 R50 2.07543 -0.00005 0.00006 -0.00055 -0.00049 2.07494 R51 2.07592 -0.00013 0.00001 -0.00023 -0.00023 2.07570 R52 2.06658 -0.00040 0.00008 -0.00087 -0.00079 2.06579 R53 2.91297 0.00013 0.00000 0.00032 0.00032 2.91329 R54 2.91540 0.00031 -0.00004 0.00120 0.00116 2.91656 R55 2.06657 0.00023 0.00001 0.00015 0.00017 2.06674 R56 2.07652 -0.00012 0.00002 -0.00023 -0.00021 2.07631 R57 2.07479 -0.00002 0.00001 0.00014 0.00016 2.07494 R58 2.06993 -0.00040 0.00008 -0.00043 -0.00035 2.06958 R59 2.07590 0.00003 0.00000 0.00002 0.00003 2.07592 R60 2.07516 -0.00011 0.00001 -0.00037 -0.00036 2.07480 R61 2.68591 0.00040 -0.00016 0.00250 0.00234 2.68826 R62 2.68037 0.00072 -0.00041 0.00212 0.00171 2.68209 R63 3.82046 0.00096 -0.00292 0.00664 0.00372 3.82418 R64 2.64939 -0.00022 -0.00004 -0.00037 -0.00041 2.64898 R65 2.88589 0.00016 0.00006 -0.00056 -0.00050 2.88539 R66 2.05538 -0.00016 0.00003 -0.00026 -0.00023 2.05514 R67 2.63227 0.00017 0.00016 -0.00027 -0.00012 2.63215 R68 2.05809 0.00001 0.00000 0.00004 0.00004 2.05813 R69 2.62766 -0.00013 0.00020 -0.00062 -0.00042 2.62724 R70 2.05804 -0.00009 0.00000 -0.00013 -0.00013 2.05791 R71 2.65387 0.00018 -0.00011 -0.00010 -0.00021 2.65367 R72 2.88465 0.00044 -0.00008 -0.00001 -0.00009 2.88456 R73 2.06018 -0.00009 0.00022 -0.00086 -0.00064 2.05954 R74 2.91060 0.00025 -0.00002 0.00059 0.00057 2.91117 R75 2.91502 0.00014 -0.00001 0.00011 0.00010 2.91512 R76 2.06910 -0.00006 0.00009 -0.00019 -0.00010 2.06900 R77 2.07648 -0.00004 0.00001 0.00001 0.00001 2.07650 R78 2.07593 0.00003 0.00002 -0.00004 -0.00002 2.07591 R79 2.07632 -0.00023 -0.00004 -0.00041 -0.00045 2.07587 R80 2.07673 -0.00003 0.00001 -0.00009 -0.00008 2.07665 R81 2.07435 -0.00008 0.00001 -0.00013 -0.00012 2.07423 R82 2.07537 -0.00016 0.00009 -0.00045 -0.00036 2.07501 R83 2.07635 -0.00001 -0.00001 0.00008 0.00007 2.07642 R84 2.07608 -0.00009 0.00015 -0.00091 -0.00076 2.07532 R85 2.91371 0.00020 0.00004 0.00020 0.00024 2.91395 R86 2.07350 0.00008 0.00000 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-3.03580 D214 -1.07458 -0.00017 -0.00079 0.00217 0.00138 -1.07320 D215 -3.10688 -0.00007 -0.00029 0.00007 -0.00022 -3.10710 D216 1.15441 0.00014 -0.00058 0.00035 -0.00022 1.15419 D217 3.11218 -0.00013 -0.00097 0.00326 0.00229 3.11447 D218 1.07988 -0.00002 -0.00047 0.00117 0.00070 1.08057 D219 -0.94201 0.00018 -0.00076 0.00145 0.00069 -0.94132 D220 -0.89988 -0.00009 -0.00014 -0.00092 -0.00106 -0.90094 D221 -2.99217 -0.00007 -0.00018 -0.00069 -0.00087 -2.99304 D222 1.21519 -0.00002 -0.00027 -0.00010 -0.00037 1.21482 D223 -3.08529 0.00004 -0.00063 0.00313 0.00250 -3.08279 D224 1.10561 0.00005 -0.00067 0.00336 0.00269 1.10830 D225 -0.97021 0.00010 -0.00076 0.00395 0.00318 -0.96703 D226 1.17545 0.00007 -0.00057 0.00218 0.00161 1.17706 D227 -0.91684 0.00008 -0.00061 0.00241 0.00180 -0.91504 D228 -2.99266 0.00013 -0.00071 0.00300 0.00229 -2.99037 D229 0.01481 -0.00018 0.00021 -0.00358 -0.00338 0.01143 D230 -3.13473 -0.00030 0.00021 -0.00564 -0.00545 -3.14018 D231 3.12939 0.00010 -0.00011 0.00209 0.00199 3.13137 D232 -0.02015 -0.00002 -0.00010 0.00002 -0.00008 -0.02023 D233 -2.77301 0.00047 -0.00676 0.02610 0.01934 -2.75367 D234 -0.73089 0.00059 -0.00678 0.02610 0.01932 -0.71157 D235 1.49079 0.00049 -0.00755 0.03017 0.02262 1.51342 D236 0.39673 0.00013 -0.00641 0.02007 0.01366 0.41038 D237 2.43885 0.00026 -0.00643 0.02007 0.01364 2.45249 D238 -1.62266 0.00016 -0.00720 0.02415 0.01695 -1.60571 D239 -0.00557 0.00005 -0.00008 -0.00007 -0.00015 -0.00572 D240 -3.07757 -0.00017 -0.00220 0.00060 -0.00159 -3.07916 D241 3.10738 0.00042 -0.00044 0.00616 0.00571 3.11308 D242 0.03538 0.00021 -0.00256 0.00683 0.00426 0.03964 D243 -3.12669 0.00003 0.00020 0.00060 0.00079 -3.12589 D244 0.02051 -0.00005 0.00022 -0.00088 -0.00066 0.01985 D245 0.00694 -0.00008 0.00020 -0.00147 -0.00127 0.00567 D246 -3.12905 -0.00016 0.00022 -0.00294 -0.00272 -3.13177 D247 3.13998 0.00002 -0.00002 0.00046 0.00045 3.14042 D248 0.00523 0.00008 -0.00015 0.00181 0.00166 0.00689 D249 0.00399 -0.00006 0.00001 -0.00101 -0.00101 0.00299 D250 -3.13075 0.00001 -0.00012 0.00034 0.00021 -3.13054 D251 3.11611 -0.00016 0.00054 -0.00274 -0.00219 3.11392 D252 -0.03041 -0.00005 -0.00003 -0.00185 -0.00188 -0.03229 D253 -0.01869 -0.00010 0.00041 -0.00140 -0.00099 -0.01968 D254 3.11797 0.00001 -0.00016 -0.00051 -0.00067 3.11730 D255 -3.04728 0.00004 0.00128 0.00060 0.00188 -3.04540 D256 1.17594 0.00008 0.00120 0.00180 0.00300 1.17894 D257 -1.00590 0.00000 0.00134 -0.00005 0.00129 -1.00461 D258 0.09955 -0.00008 0.00189 -0.00035 0.00153 0.10108 D259 -1.96041 -0.00004 0.00181 0.00084 0.00265 -1.95776 D260 2.14092 -0.00012 0.00195 -0.00100 0.00094 2.14187 D261 0.03017 -0.00001 0.00015 0.00096 0.00111 0.03128 D262 3.10845 0.00004 0.00212 0.00000 0.00212 3.11057 D263 -3.11678 0.00012 -0.00048 0.00195 0.00147 -3.11531 D264 -0.03850 0.00016 0.00149 0.00099 0.00248 -0.03602 D265 1.02696 0.00007 -0.00036 -0.00079 -0.00114 1.02582 D266 -1.07803 0.00005 -0.00030 -0.00116 -0.00145 -1.07949 D267 3.12014 0.00004 -0.00028 -0.00126 -0.00154 3.11860 D268 -1.04793 0.00003 -0.00024 0.00065 0.00041 -1.04753 D269 3.13026 0.00001 -0.00018 0.00027 0.00009 3.13035 D270 1.04524 0.00000 -0.00016 0.00017 0.00001 1.04525 D271 -3.06961 -0.00006 -0.00042 0.00047 0.00005 -3.06956 D272 1.10858 -0.00008 -0.00036 0.00009 -0.00026 1.10832 D273 -0.97644 -0.00009 -0.00034 0.00000 -0.00034 -0.97678 D274 -0.97959 0.00009 0.00018 0.00088 0.00107 -0.97853 D275 -3.07448 0.00012 0.00019 0.00128 0.00147 -3.07301 D276 1.12302 0.00008 0.00024 0.00094 0.00117 1.12419 D277 1.08817 -0.00002 0.00010 -0.00071 -0.00060 1.08757 D278 -1.00672 0.00000 0.00011 -0.00031 -0.00020 -1.00692 D279 -3.09240 -0.00003 0.00015 -0.00065 -0.00050 -3.09290 D280 3.12160 -0.00010 0.00034 -0.00129 -0.00096 3.12064 D281 1.02671 -0.00008 0.00035 -0.00090 -0.00055 1.02615 D282 -1.05898 -0.00011 0.00039 -0.00124 -0.00085 -1.05983 D283 -0.90050 0.00007 -0.00062 0.00219 0.00157 -0.89892 D284 -2.99370 0.00007 -0.00061 0.00230 0.00169 -2.99201 D285 1.20959 0.00018 -0.00070 0.00327 0.00257 1.21216 D286 1.15014 0.00008 -0.00033 0.00210 0.00176 1.15190 D287 -0.94307 0.00009 -0.00032 0.00221 0.00188 -0.94118 D288 -3.02296 0.00019 -0.00041 0.00318 0.00276 -3.02019 D289 -3.11479 -0.00018 0.00002 -0.00206 -0.00204 -3.11683 D290 1.07519 -0.00017 0.00003 -0.00195 -0.00192 1.07327 D291 -1.00470 -0.00007 -0.00006 -0.00098 -0.00104 -1.00574 D292 1.03245 -0.00029 0.00111 -0.00955 -0.00844 1.02402 D293 -1.06121 -0.00034 0.00097 -0.00904 -0.00807 -1.06928 D294 3.12643 -0.00033 0.00130 -0.00985 -0.00855 3.11788 D295 -0.99034 -0.00008 0.00025 -0.00656 -0.00630 -0.99664 D296 -3.08400 -0.00013 0.00011 -0.00605 -0.00593 -3.08993 D297 1.10364 -0.00011 0.00043 -0.00685 -0.00642 1.09722 D298 -3.00284 0.00026 0.00014 -0.00352 -0.00338 -3.00621 D299 1.18668 0.00021 0.00000 -0.00301 -0.00301 1.18368 D300 -0.90886 0.00022 0.00032 -0.00381 -0.00349 -0.91236 D301 -3.07309 0.00128 0.01178 -0.00784 0.00398 -3.06912 D302 -0.13341 0.00097 0.01462 0.01844 0.03302 -0.10039 D303 -2.09130 -0.00028 -0.00058 0.00775 0.00719 -2.08411 D304 1.11742 -0.00044 -0.00264 0.00851 0.00589 1.12331 D305 -0.45478 0.00221 0.00281 0.02478 0.02758 -0.42721 D306 2.75393 0.00204 0.00075 0.02554 0.02628 2.78021 D307 -2.69159 0.00266 0.00243 0.00771 0.01013 -2.68146 D308 1.88096 0.00002 -0.00019 -0.01229 -0.01246 1.86850 Item Value Threshold Converged? Maximum Force 0.004891 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.405829 0.001800 NO RMS Displacement 0.089623 0.001200 NO Predicted change in Energy=-6.292994D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 03:19:49 2017, MaxMem= 2147483648 cpu: 36.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.04D-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 6 0 -3.629943 -0.383455 -1.073451 2 6 0 -3.945195 -1.752076 -1.286538 3 6 0 -5.211191 -2.076237 -1.797117 4 1 0 -5.458657 -3.122084 -1.968971 5 6 0 -6.158074 -1.094102 -2.073032 6 1 0 -7.138757 -1.370950 -2.457261 7 6 0 -5.842912 0.244164 -1.852780 8 1 0 -6.581655 1.015144 -2.064065 9 6 0 -4.584167 0.623536 -1.366855 10 6 0 -4.319499 2.109045 -1.154726 11 1 0 -3.257011 2.224840 -0.914575 12 6 0 -5.126914 2.656274 0.037774 13 1 0 -4.877242 2.120665 0.959920 14 1 0 -6.204802 2.550866 -0.149387 15 1 0 -4.905602 3.721809 0.186552 16 6 0 -4.577786 2.934118 -2.429258 17 1 0 -3.989040 2.549141 -3.271983 18 1 0 -4.298836 3.982724 -2.256809 19 1 0 -5.638673 2.911212 -2.712599 20 6 0 -2.991147 -2.907978 -0.995890 21 1 0 -2.144782 -2.510433 -0.426204 22 6 0 -3.629648 -4.015356 -0.135088 23 1 0 -4.038732 -3.605410 0.795311 24 1 0 -2.871027 -4.768001 0.119504 25 1 0 -4.440869 -4.527449 -0.669349 26 6 0 -2.428335 -3.494745 -2.304211 27 1 0 -1.919958 -2.720511 -2.893638 28 1 0 -3.236819 -3.914858 -2.918115 29 1 0 -1.707676 -4.295984 -2.085952 30 6 0 -2.343563 1.066737 1.371004 31 6 0 -1.883589 2.386124 1.613885 32 6 0 -2.397803 3.078928 2.720256 33 1 0 -2.067246 4.100029 2.898246 34 6 0 -3.316870 2.494173 3.585344 35 1 0 -3.709464 3.055325 4.431967 36 6 0 -3.717712 1.180299 3.366744 37 1 0 -4.416927 0.708397 4.054259 38 6 0 -3.240718 0.438865 2.275344 39 6 0 -0.867934 3.125327 0.744528 40 1 0 -0.504537 2.440812 -0.029935 41 6 0 0.354086 3.573188 1.573155 42 1 0 0.838868 2.714502 2.051670 43 1 0 0.061803 4.293732 2.348515 44 1 0 1.087142 4.060353 0.918780 45 6 0 -1.505066 4.341588 0.040724 46 1 0 -2.353878 4.048338 -0.586703 47 1 0 -0.761246 4.838984 -0.595634 48 1 0 -1.863386 5.069553 0.781116 49 6 0 -3.735277 -0.999592 2.151877 50 1 0 -3.192952 -1.481961 1.334428 51 6 0 -5.242220 -1.048160 1.830253 52 1 0 -5.471304 -0.525543 0.897243 53 1 0 -5.813345 -0.580979 2.644362 54 1 0 -5.576975 -2.089385 1.733190 55 6 0 -3.442488 -1.814092 3.429715 56 1 0 -2.385546 -1.751113 3.709564 57 1 0 -3.698361 -2.869447 3.263817 58 1 0 -4.044728 -1.452244 4.273419 59 6 0 3.297090 0.586834 -1.138546 60 6 0 3.668896 1.903404 -1.528540 61 6 0 4.723676 2.078587 -2.435040 62 1 0 5.009558 3.082575 -2.740018 63 6 0 5.423263 0.988508 -2.947294 64 1 0 6.250320 1.143069 -3.638860 65 6 0 5.052429 -0.297869 -2.572345 66 1 0 5.594256 -1.152319 -2.975160 67 6 0 3.987781 -0.525904 -1.685514 68 6 0 3.662166 -1.984517 -1.374952 69 1 0 2.772688 -2.015747 -0.745942 70 6 0 4.795433 -2.657137 -0.577138 71 1 0 4.970096 -2.131209 0.367124 72 1 0 5.727524 -2.657834 -1.159069 73 1 0 4.531962 -3.698908 -0.348983 74 6 0 3.344524 -2.782810 -2.656158 75 1 0 2.534714 -2.309204 -3.227659 76 1 0 3.035344 -3.804615 -2.395507 77 1 0 4.223818 -2.850721 -3.309635 78 6 0 1.696945 3.409424 -1.926969 79 1 0 1.019864 2.545164 -1.944932 80 1 0 2.019995 3.614026 -2.957078 81 1 0 1.133402 4.277382 -1.559362 82 6 0 2.918601 3.135009 -1.026964 83 1 0 2.531740 2.903877 -0.026761 84 6 0 3.783553 4.399186 -0.886226 85 1 0 4.686622 4.196803 -0.296051 86 1 0 3.203863 5.183452 -0.380935 87 1 0 4.092111 4.797068 -1.862410 88 6 0 2.193388 -2.237229 1.707755 89 6 0 2.866720 -3.064079 2.620364 90 1 0 2.465333 -4.051061 2.840034 91 6 0 4.042395 -2.650644 3.239528 92 1 0 4.559837 -3.310750 3.934113 93 6 0 4.545499 -1.383027 2.964451 94 1 0 5.464110 -1.051680 3.445577 95 6 0 3.890780 -0.508927 2.083722 96 6 0 4.521960 0.870811 1.891540 97 1 0 3.860861 1.473736 1.264318 98 6 0 5.877109 0.771033 1.165207 99 1 0 5.760232 0.297492 0.184625 100 1 0 6.589846 0.181571 1.758941 101 1 0 6.301238 1.773599 1.016863 102 6 0 4.657615 1.627335 3.227864 103 1 0 3.684593 1.712857 3.729102 104 1 0 5.048035 2.638263 3.046391 105 1 0 5.349618 1.115754 3.910111 106 6 0 0.914126 -2.768234 1.079152 107 1 0 0.762069 -2.207917 0.145471 108 6 0 0.965891 -4.252826 0.677542 109 1 0 1.850347 -4.461596 0.062881 110 1 0 0.067512 -4.507609 0.099146 111 1 0 0.993178 -4.912401 1.554644 112 6 0 -0.299204 -2.464413 1.969488 113 1 0 -0.400499 -1.384849 2.134102 114 1 0 -0.183385 -2.955401 2.945304 115 1 0 -1.224650 -2.826368 1.504199 116 33 0 -1.877793 0.164568 -0.339345 117 33 0 1.816806 0.406731 0.229500 118 6 0 2.707901 -0.947064 1.430134 119 50 0 0.151624 -0.675832 -1.631734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0731916 0.0392411 0.0365528 Leave Link 202 at Thu Oct 12 03:19:50 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9460.0046107743 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= -0.3425182255 Hartrees. Nuclear repulsion after empirical dispersion term = 9459.6620925488 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 03:19:50 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132488 LenP2D= 276114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.85D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.68D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8582287076 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1485 1485 1486 1486 1486 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 03:25:19 2017, MaxMem= 2147483648 cpu: 2610.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 03:25:19 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008384 0.001763 -0.006679 Ang= -1.24 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78453250187 Leave Link 401 at Thu Oct 12 03:25:45 2017, MaxMem= 2147483648 cpu: 209.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.62825064229 DIIS: error= 2.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62825064229 IErMin= 1 ErrMin= 2.74D-03 ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.442 Goal= None Shift= 0.000 GapD= 0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.33D-04 MaxDP=8.75D-03 OVMax= 2.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 9.99D-01 E= -6346.64526039618 Delta-E= -0.017009753892 Rises=F Damp=F DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64526039618 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 Coeff-Com: 0.308D-01 0.969D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.307D-01 0.969D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=1.99D-02 DE=-1.70D-02 OVMax= 5.51D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.50D-05 CP: 9.99D-01 8.91D-01 E= -6346.64014164143 Delta-E= 0.005118754752 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64526039618 IErMin= 2 ErrMin= 2.48D-04 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-03 BMatP= 3.02D-04 IDIUse=3 WtCom= 2.31D-01 WtEn= 7.69D-01 Coeff-Com: 0.139D-02 0.788D+00 0.210D+00 Coeff-En: 0.000D+00 0.866D+00 0.134D+00 Coeff: 0.321D-03 0.848D+00 0.152D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=1.29D-02 DE= 5.12D-03 OVMax= 3.19D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 9.99D-01 9.43D-01 4.48D-01 E= -6346.64533959902 Delta-E= -0.005197957591 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64533959902 IErMin= 4 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 3.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.138D-02 0.509D+00 0.247D-01 0.467D+00 Coeff-En: 0.000D+00 0.465D+00 0.000D+00 0.535D+00 Coeff: -0.138D-02 0.509D+00 0.247D-01 0.467D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.84D-03 DE=-5.20D-03 OVMax= 8.02D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.08D-06 CP: 9.99D-01 9.68D-01 2.62D-01 6.48D-01 E= -6346.64566125356 Delta-E= -0.000321654546 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64566125356 IErMin= 5 ErrMin= 8.47D-05 ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 2.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.294D+00-0.927D-02 0.366D+00 0.350D+00 Coeff: -0.109D-02 0.294D+00-0.927D-02 0.366D+00 0.350D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=4.89D-04 DE=-3.22D-04 OVMax= 1.53D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64734163368 Delta-E= -0.001680380114 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64734163368 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=4.89D-04 DE=-1.68D-03 OVMax= 1.97D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -6346.64733924264 Delta-E= 0.000002391036 Rises=F Damp=F DIIS: error= 8.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64734163368 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.00D-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= 0.066 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=8.84D-04 DE= 2.39D-06 OVMax= 2.24D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 9.76D-01 E= -6346.64733773119 Delta-E= 0.000001511455 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64734163368 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 9.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-01 0.506D+00 0.467D+00 Coeff: 0.277D-01 0.506D+00 0.467D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=3.90D-04 DE= 1.51D-06 OVMax= 1.03D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.00D+00 5.93D-01 E= -6346.64735231893 Delta-E= -0.000014587740 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64735231893 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.322D+00 0.317D+00 0.368D+00 Coeff: -0.697D-02 0.322D+00 0.317D+00 0.368D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.08D-04 DE=-1.46D-05 OVMax= 3.61D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.01D+00 5.69D-01 6.36D-01 E= -6346.64735291661 Delta-E= -0.000000597684 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64735291661 IErMin= 5 ErrMin= 4.53D-06 ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.215D+00 0.213D+00 0.273D+00 0.307D+00 Coeff: -0.682D-02 0.215D+00 0.213D+00 0.273D+00 0.307D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=8.34D-05 DE=-5.98D-07 OVMax= 2.26D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.01D+00 5.63D-01 6.24D-01 5.18D-01 E= -6346.64735298021 Delta-E= -0.000000063599 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64735298021 IErMin= 6 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 6.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.940D-01 0.939D-01 0.133D+00 0.292D+00 0.391D+00 Coeff: -0.363D-02 0.940D-01 0.939D-01 0.133D+00 0.292D+00 0.391D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=3.69D-05 DE=-6.36D-08 OVMax= 9.65D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.01D+00 5.62D-01 5.85D-01 6.17D-01 CP: 5.71D-01 E= -6346.64735300392 Delta-E= -0.000000023711 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64735300392 IErMin= 7 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.353D-01 0.358D-01 0.543D-01 0.162D+00 0.277D+00 Coeff-Com: 0.437D+00 Coeff: -0.159D-02 0.353D-01 0.358D-01 0.543D-01 0.162D+00 0.277D+00 Coeff: 0.437D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=6.10D-06 DE=-2.37D-08 OVMax= 1.54D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.90D-08 CP: 1.00D+00 1.01D+00 5.60D-01 5.82D-01 6.02D-01 CP: 5.95D-01 8.25D-01 E= -6346.64735300508 Delta-E= -0.000000001164 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64735300508 IErMin= 8 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-03 0.117D-01 0.121D-01 0.195D-01 0.716D-01 0.140D+00 Coeff-Com: 0.326D+00 0.420D+00 Coeff: -0.630D-03 0.117D-01 0.121D-01 0.195D-01 0.716D-01 0.140D+00 Coeff: 0.326D+00 0.420D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.48D-06 DE=-1.16D-09 OVMax= 5.47D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.66D-09 CP: 1.00D+00 1.01D+00 5.61D-01 5.85D-01 6.01D-01 CP: 5.96D-01 8.30D-01 7.10D-01 E= -6346.64735300528 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64735300528 IErMin= 9 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03 0.240D-02 0.260D-02 0.483D-02 0.241D-01 0.534D-01 Coeff-Com: 0.155D+00 0.292D+00 0.465D+00 Coeff: -0.181D-03 0.240D-02 0.260D-02 0.483D-02 0.241D-01 0.534D-01 Coeff: 0.155D+00 0.292D+00 0.465D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=9.38D-07 DE=-2.00D-10 OVMax= 1.46D-06 SCF Done: E(RB97D) = -6346.64735301 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0026 KE= 6.329958122074D+03 PE=-3.396115425133D+04 EE= 1.182488668370D+04 Leave Link 502 at Thu Oct 12 03:32:38 2017, MaxMem= 2147483648 cpu: 3279.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132488 LenP2D= 276114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 03:32:42 2017, MaxMem= 2147483648 cpu: 31.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 03:32:42 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 03:33:49 2017, MaxMem= 2147483648 cpu: 530.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-5.07044241D-01-2.02896413D-01 1.41287337D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149649 -0.000508321 0.000316343 2 6 -0.000342826 0.000085307 0.000085860 3 6 0.000254055 0.000081194 0.000137004 4 1 0.000014544 0.000030497 -0.000036117 5 6 -0.000161959 0.000082917 -0.000076082 6 1 0.000010073 -0.000019296 0.000014818 7 6 0.000046690 0.000074783 0.000132431 8 1 0.000061659 0.000018150 -0.000006934 9 6 -0.000214680 -0.000074939 -0.000010040 10 6 0.000044213 0.000032839 0.000128905 11 1 -0.000364730 -0.000185701 -0.000059606 12 6 -0.000021367 0.000076006 -0.000084707 13 1 -0.000223495 0.000165575 -0.000389026 14 1 -0.000038462 0.000031924 -0.000008033 15 1 0.000016358 -0.000022194 -0.000049452 16 6 0.000023265 0.000033834 -0.000093362 17 1 -0.000001456 0.000010837 0.000008115 18 1 -0.000000540 0.000019932 0.000020511 19 1 0.000013419 -0.000013821 0.000021404 20 6 0.000224089 0.000415430 0.000374885 21 1 -0.000063597 0.000430224 0.000051728 22 6 0.000034957 0.000066151 -0.000096620 23 1 -0.000234093 0.000310107 0.000310299 24 1 0.000039510 0.000015500 -0.000004618 25 1 0.000025988 0.000007797 0.000103188 26 6 0.000223367 0.000123462 -0.000174555 27 1 0.000029465 -0.000054514 0.000028027 28 1 -0.000078510 -0.000055803 0.000030604 29 1 -0.000030658 0.000001915 -0.000009824 30 6 0.000313174 -0.000392956 0.000404018 31 6 -0.000130102 0.000339645 0.000238445 32 6 0.000311908 0.000003362 -0.000238003 33 1 0.000267470 0.000138009 -0.000075832 34 6 0.000004352 0.000051880 0.000045184 35 1 0.000031535 0.000001224 -0.000038072 36 6 0.000026943 -0.000192997 -0.000043897 37 1 -0.000048808 -0.000074424 -0.000091967 38 6 0.000355236 0.000037370 0.000205845 39 6 0.000109526 -0.000126843 -0.000139747 40 1 -0.000091767 0.000166053 -0.000009246 41 6 -0.000366440 0.000080553 0.000165057 42 1 -0.000014360 0.000073807 -0.000024361 43 1 -0.000270688 0.000107901 0.000144237 44 1 -0.000669402 0.000508337 0.000278991 45 6 -0.000105436 -0.000016199 0.000251077 46 1 0.000149297 0.000195748 -0.000004500 47 1 -0.000258168 0.000124143 0.000135407 48 1 0.000085554 -0.000047477 0.000067278 49 6 0.000073461 -0.000019900 -0.000429091 50 1 0.000413518 -0.000227793 -0.000870261 51 6 0.000143029 -0.000075861 -0.000137165 52 1 0.000081933 0.000251739 -0.000202441 53 1 -0.000100554 0.000006255 -0.000061001 54 1 0.000122962 -0.000213166 -0.000067751 55 6 0.000177216 -0.000089620 -0.000236168 56 1 0.000541596 0.000002903 -0.000107609 57 1 -0.000041189 -0.000014041 -0.000093523 58 1 0.000070644 0.000023997 0.000054808 59 6 0.000097048 0.000333701 -0.000424034 60 6 0.000149678 0.000023589 0.000065415 61 6 -0.000081473 0.000073199 0.000159434 62 1 0.000020176 -0.000044285 0.000101716 63 6 0.000241360 -0.000314806 -0.000171320 64 1 0.000018030 0.000009304 0.000005567 65 6 0.000050613 0.000249471 -0.000081225 66 1 -0.000085478 0.000053178 0.000004905 67 6 -0.000144168 -0.000045216 0.000212902 68 6 -0.000886621 -0.000071262 -0.000821023 69 1 -0.000327539 -0.000055295 -0.001604972 70 6 0.000121099 -0.000271711 0.000005128 71 1 0.000207814 -0.000862418 -0.000938667 72 1 -0.000012233 0.000041558 -0.000052410 73 1 -0.000086444 0.000098710 -0.000032092 74 6 -0.000281042 0.000223536 0.000106731 75 1 -0.000208949 0.000235859 0.000104205 76 1 0.000078916 -0.000004142 0.000034146 77 1 -0.000019976 -0.000198054 -0.000145144 78 6 0.000109410 0.000044224 0.000064630 79 1 -0.000272279 -0.000113050 0.000014834 80 1 -0.000012668 -0.000110738 0.000047089 81 1 0.000026428 -0.000060772 -0.000053852 82 6 0.000198936 -0.000575172 0.000201272 83 1 0.001143383 -0.001026341 -0.000127345 84 6 -0.000172601 0.000109872 0.000000942 85 1 0.000019170 0.000053456 -0.000042480 86 1 -0.000007474 0.000000599 0.000062627 87 1 -0.000110147 0.000040118 -0.000044326 88 6 -0.000462654 -0.001011243 0.001139148 89 6 -0.000103216 -0.000105226 -0.001018865 90 1 0.000055946 -0.000047445 -0.000005027 91 6 0.000256524 0.000495442 0.000090704 92 1 -0.000032924 0.000011911 -0.000026114 93 6 -0.000290108 -0.000134798 0.000590888 94 1 0.000090092 0.000047677 -0.000061878 95 6 -0.000798396 0.000382983 0.000774155 96 6 -0.000217297 -0.000114042 -0.000181608 97 1 -0.000549562 0.000455021 -0.000907984 98 6 0.000055092 0.000177122 0.000025740 99 1 0.000135881 0.000064197 0.000194845 100 1 0.000017216 -0.000040914 -0.000082681 101 1 -0.000011250 -0.000017043 0.000054256 102 6 0.000030992 -0.000060268 0.000177613 103 1 -0.000001860 -0.000028652 -0.000004122 104 1 0.000027618 -0.000020101 -0.000035394 105 1 -0.000012464 -0.000076214 0.000006143 106 6 0.000196035 -0.001177102 0.001517081 107 1 0.000414969 -0.000210930 -0.001066779 108 6 -0.000244299 0.000449241 0.000273620 109 1 0.000046131 -0.000134053 -0.000073486 110 1 0.000040371 0.000138227 0.000049650 111 1 -0.000104289 0.000010960 0.000083125 112 6 -0.000323295 0.000238088 0.000471459 113 1 -0.000367768 -0.000177387 0.000331705 114 1 0.000060530 -0.000102320 -0.000010151 115 1 0.000097223 0.000171890 0.000422166 116 33 -0.000372855 -0.001185277 -0.001128286 117 33 0.001981480 0.000107558 0.000152151 118 6 -0.000581370 0.002218440 0.001367727 119 50 0.000876469 0.000035702 0.000442686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218440 RMS 0.000354934 Leave Link 716 at Thu Oct 12 03:33:49 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 0.012232613 RMS 0.001489639 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 = .14896D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 8 9 11 13 10 14 15 17 16 DE= 8.75D-04 DEPred=-6.29D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.96D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73370. Iteration 1 RMS(Cart)= 0.06555939 RMS(Int)= 0.00037011 Iteration 2 RMS(Cart)= 0.00126540 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000211 ITry= 1 IFail=0 DXMaxC= 2.99D-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 2.68442 -0.00166 -0.00149 0.00000 -0.00149 2.68293 R2 2.67959 0.00071 -0.00042 0.00000 -0.00042 2.67917 R3 3.73634 0.00019 -0.00768 0.00000 -0.00768 3.72867 R4 2.65136 -0.00036 0.00002 0.00000 0.00002 2.65138 R5 2.88503 -0.00072 -0.00146 0.00000 -0.00146 2.88358 R6 2.05674 -0.00003 0.00032 0.00000 0.00032 2.05706 R7 2.63026 0.00008 -0.00045 0.00000 -0.00045 2.62981 R8 2.05799 -0.00001 -0.00003 0.00000 -0.00003 2.05797 R9 2.63127 0.00012 -0.00012 0.00000 -0.00012 2.63115 R10 2.05693 -0.00003 0.00007 0.00000 0.00007 2.05700 R11 2.64864 0.00003 0.00049 0.00000 0.00049 2.64913 R12 2.87945 -0.00004 -0.00023 0.00000 -0.00023 2.87922 R13 2.07006 -0.00039 0.00028 0.00000 0.00028 2.07033 R14 2.91130 -0.00016 -0.00004 0.00000 -0.00004 2.91126 R15 2.91036 0.00005 -0.00035 0.00000 -0.00035 2.91000 R16 2.06972 -0.00045 -0.00022 0.00000 -0.00022 2.06950 R17 2.07697 0.00004 0.00007 0.00000 0.00007 2.07704 R18 2.07567 -0.00003 0.00004 0.00000 0.00004 2.07571 R19 2.07441 -0.00001 0.00007 0.00000 0.00007 2.07448 R20 2.07623 0.00002 -0.00003 0.00000 -0.00003 2.07620 R21 2.07551 -0.00002 0.00012 0.00000 0.00012 2.07563 R22 2.06916 0.00013 -0.00068 0.00000 -0.00068 2.06848 R23 2.91223 -0.00005 -0.00041 0.00000 -0.00041 2.91182 R24 2.91089 0.00016 -0.00058 0.00000 -0.00058 2.91031 R25 2.07099 0.00047 -0.00021 0.00000 -0.00021 2.07078 R26 2.07595 0.00002 0.00001 0.00000 0.00001 2.07596 R27 2.07505 -0.00007 0.00042 0.00000 0.00042 2.07547 R28 2.07467 -0.00004 0.00038 0.00000 0.00038 2.07505 R29 2.07614 0.00006 -0.00013 0.00000 -0.00013 2.07601 R30 2.07781 -0.00002 0.00005 0.00000 0.00005 2.07787 R31 2.68005 0.00136 0.00174 0.00000 0.00174 2.68179 R32 2.68377 -0.00276 -0.00151 0.00000 -0.00151 2.68226 R33 3.75868 -0.00075 -0.00271 0.00000 -0.00271 3.75597 R34 2.65131 0.00027 -0.00007 0.00000 -0.00007 2.65124 R35 2.88687 -0.00099 0.00006 0.00000 0.00006 2.88692 R36 2.05589 0.00020 0.00037 0.00000 0.00037 2.05627 R37 2.62869 0.00051 -0.00016 0.00000 -0.00016 2.62853 R38 2.05780 -0.00004 -0.00003 0.00000 -0.00003 2.05777 R39 2.62850 -0.00010 -0.00036 0.00000 -0.00036 2.62815 R40 2.05648 0.00001 0.00031 0.00000 0.00031 2.05679 R41 2.65128 -0.00087 -0.00027 0.00000 -0.00027 2.65101 R42 2.88392 0.00004 -0.00117 0.00000 -0.00117 2.88274 R43 2.07045 -0.00013 -0.00037 0.00000 -0.00037 2.07007 R44 2.91566 -0.00051 -0.00088 0.00000 -0.00088 2.91478 R45 2.91568 0.00004 -0.00056 0.00000 -0.00056 2.91511 R46 2.07124 -0.00007 -0.00035 0.00000 -0.00035 2.07089 R47 2.07508 0.00025 0.00051 0.00000 0.00051 2.07559 R48 2.07260 -0.00041 0.00017 0.00000 0.00017 2.07276 R49 2.07021 -0.00016 -0.00004 0.00000 -0.00004 2.07017 R50 2.07494 -0.00021 0.00036 0.00000 0.00036 2.07530 R51 2.07570 -0.00001 0.00017 0.00000 0.00017 2.07586 R52 2.06579 0.00095 0.00058 0.00000 0.00058 2.06637 R53 2.91329 -0.00014 -0.00024 0.00000 -0.00024 2.91305 R54 2.91656 -0.00015 -0.00085 0.00000 -0.00085 2.91571 R55 2.06674 0.00028 -0.00012 0.00000 -0.00012 2.06661 R56 2.07631 0.00001 0.00016 0.00000 0.00016 2.07646 R57 2.07494 0.00017 -0.00011 0.00000 -0.00011 2.07483 R58 2.06958 0.00049 0.00026 0.00000 0.00026 2.06983 R59 2.07592 0.00004 -0.00002 0.00000 -0.00002 2.07590 R60 2.07480 0.00001 0.00026 0.00000 0.00026 2.07506 R61 2.68826 -0.00127 -0.00172 0.00000 -0.00172 2.68654 R62 2.68209 0.00139 -0.00126 0.00000 -0.00126 2.68083 R63 3.82418 0.00188 -0.00273 0.00000 -0.00273 3.82145 R64 2.64898 -0.00029 0.00030 0.00000 0.00030 2.64928 R65 2.88539 -0.00172 0.00037 0.00000 0.00037 2.88576 R66 2.05514 -0.00006 0.00017 0.00000 0.00017 2.05531 R67 2.63215 -0.00008 0.00009 0.00000 0.00009 2.63224 R68 2.05813 0.00001 -0.00003 0.00000 -0.00003 2.05810 R69 2.62724 -0.00017 0.00031 0.00000 0.00031 2.62755 R70 2.05791 -0.00009 0.00009 0.00000 0.00009 2.05801 R71 2.65367 0.00039 0.00015 0.00000 0.00015 2.65382 R72 2.88456 0.00042 0.00007 0.00000 0.00007 2.88463 R73 2.05954 -0.00063 0.00047 0.00000 0.00047 2.06001 R74 2.91117 0.00005 -0.00042 0.00000 -0.00042 2.91075 R75 2.91512 -0.00013 -0.00007 0.00000 -0.00007 2.91504 R76 2.06900 -0.00120 0.00007 0.00000 0.00007 2.06908 R77 2.07650 0.00002 -0.00001 0.00000 -0.00001 2.07649 R78 2.07591 -0.00008 0.00001 0.00000 0.00001 2.07592 R79 2.07587 0.00020 0.00033 0.00000 0.00033 2.07620 R80 2.07665 -0.00002 0.00006 0.00000 0.00006 2.07671 R81 2.07423 0.00008 0.00009 0.00000 0.00009 2.07432 R82 2.07501 0.00026 0.00027 0.00000 0.00027 2.07527 R83 2.07642 -0.00007 -0.00005 0.00000 -0.00005 2.07637 R84 2.07532 -0.00008 0.00056 0.00000 0.00056 2.07587 R85 2.91395 0.00003 -0.00018 0.00000 -0.00018 2.91377 R86 2.07310 -0.00034 0.00029 0.00000 0.00029 2.07339 R87 2.90680 0.00001 -0.00007 0.00000 -0.00007 2.90673 R88 2.07423 -0.00002 -0.00013 0.00000 -0.00013 2.07409 R89 2.07563 0.00004 -0.00003 0.00000 -0.00003 2.07561 R90 2.07565 0.00002 0.00003 0.00000 0.00003 2.07568 R91 2.65230 -0.00022 0.00016 0.00000 0.00016 2.65245 R92 2.87439 -0.00044 -0.00143 0.00000 -0.00143 2.87295 R93 2.67670 0.00259 0.00004 0.00000 0.00004 2.67674 R94 2.05581 0.00002 0.00033 0.00000 0.00033 2.05614 R95 2.62971 0.00024 -0.00056 0.00000 -0.00056 2.62915 R96 2.05792 -0.00004 0.00001 0.00000 0.00001 2.05794 R97 2.62912 -0.00069 -0.00042 0.00000 -0.00042 2.62870 R98 2.05722 0.00006 0.00008 0.00000 0.00008 2.05729 R99 2.65127 -0.00025 0.00028 0.00000 0.00028 2.65155 R100 2.89011 0.00019 0.00053 0.00000 0.00053 2.89064 R101 2.68471 -0.00068 -0.00009 0.00000 -0.00009 2.68462 R102 2.06489 0.00111 0.00055 0.00000 0.00055 2.06544 R103 2.91162 0.00007 -0.00001 0.00000 -0.00001 2.91161 R104 2.91318 0.00004 -0.00040 0.00000 -0.00040 2.91278 R105 2.06961 -0.00022 -0.00028 0.00000 -0.00028 2.06933 R106 2.07696 -0.00001 0.00009 0.00000 0.00009 2.07705 R107 2.07615 -0.00003 0.00003 0.00000 0.00003 2.07618 R108 2.07468 0.00000 0.00003 0.00000 0.00003 2.07471 R109 2.07641 0.00000 0.00003 0.00000 0.00003 2.07644 R110 2.07530 0.00003 0.00002 0.00000 0.00002 2.07531 R111 2.07770 0.00076 -0.00181 0.00000 -0.00181 2.07589 R112 2.90796 -0.00054 -0.00003 0.00000 -0.00003 2.90793 R113 2.90131 0.00113 0.00043 0.00000 0.00043 2.90175 R114 2.07324 0.00011 0.00005 0.00000 0.00005 2.07329 R115 2.07573 -0.00009 0.00017 0.00000 0.00017 2.07590 R116 2.07448 0.00006 0.00000 0.00000 0.00000 2.07448 R117 2.07252 -0.00010 0.00011 0.00000 0.00011 2.07263 R118 2.07586 0.00004 0.00001 0.00000 0.00001 2.07587 R119 2.07350 -0.00032 -0.00039 0.00000 -0.00039 2.07311 R120 4.81605 -0.00040 0.00953 0.00000 0.00953 4.82558 R121 3.81160 0.00046 0.00521 0.00000 0.00521 3.81681 R122 5.14372 -0.00010 0.00707 0.00000 0.00707 5.15079 A1 2.09882 -0.00004 0.00088 0.00000 0.00088 2.09970 A2 2.11695 -0.00320 -0.00184 0.00000 -0.00184 2.11511 A3 2.06729 0.00324 0.00100 0.00000 0.00100 2.06828 A4 2.06853 0.00075 0.00022 0.00000 0.00022 2.06875 A5 2.16786 -0.00242 0.00093 0.00000 0.00093 2.16880 A6 2.04679 0.00167 -0.00115 0.00000 -0.00115 2.04564 A7 2.07674 0.00017 -0.00027 0.00000 -0.00027 2.07647 A8 2.12111 -0.00032 -0.00042 0.00000 -0.00042 2.12070 A9 2.08526 0.00015 0.00070 0.00000 0.00070 2.08596 A10 2.09806 0.00005 -0.00006 0.00000 -0.00006 2.09800 A11 2.08616 -0.00015 0.00003 0.00000 0.00003 2.08618 A12 2.09897 0.00010 0.00003 0.00000 0.00003 2.09900 A13 2.09030 -0.00002 -0.00034 0.00000 -0.00034 2.08996 A14 2.11561 0.00015 0.00039 0.00000 0.00039 2.11600 A15 2.07727 -0.00012 -0.00005 0.00000 -0.00005 2.07721 A16 2.07587 -0.00039 -0.00108 0.00000 -0.00108 2.07479 A17 2.14915 0.00115 0.00283 0.00000 0.00283 2.15199 A18 2.05798 -0.00076 -0.00176 0.00000 -0.00176 2.05622 A19 1.87764 -0.00018 -0.00012 0.00000 -0.00012 1.87751 A20 1.94230 0.00036 -0.00081 0.00000 -0.00081 1.94149 A21 1.95837 0.00002 0.00036 0.00000 0.00036 1.95873 A22 1.87663 0.00021 0.00042 0.00000 0.00042 1.87705 A23 1.86237 0.00009 0.00031 0.00000 0.00031 1.86269 A24 1.94163 -0.00049 -0.00010 0.00000 -0.00010 1.94153 A25 1.93750 0.00009 -0.00026 0.00000 -0.00026 1.93724 A26 1.92635 0.00000 0.00019 0.00000 0.00019 1.92654 A27 1.92179 -0.00007 0.00008 0.00000 0.00008 1.92186 A28 1.89657 -0.00007 -0.00011 0.00000 -0.00011 1.89646 A29 1.89065 0.00004 0.00003 0.00000 0.00003 1.89068 A30 1.88989 0.00001 0.00007 0.00000 0.00007 1.88995 A31 1.93638 0.00002 -0.00002 0.00000 -0.00002 1.93636 A32 1.91647 -0.00002 0.00004 0.00000 0.00004 1.91652 A33 1.94369 -0.00003 -0.00011 0.00000 -0.00011 1.94358 A34 1.89551 0.00001 0.00004 0.00000 0.00004 1.89555 A35 1.88882 0.00001 0.00009 0.00000 0.00009 1.88891 A36 1.88141 0.00002 -0.00004 0.00000 -0.00004 1.88137 A37 1.88304 -0.00016 -0.00057 0.00000 -0.00057 1.88247 A38 1.97303 -0.00044 -0.00066 0.00000 -0.00066 1.97237 A39 1.93375 0.00027 0.00001 0.00000 0.00001 1.93376 A40 1.86558 0.00001 0.00158 0.00000 0.00158 1.86716 A41 1.87317 -0.00004 -0.00051 0.00000 -0.00051 1.87265 A42 1.93059 0.00036 0.00019 0.00000 0.00019 1.93078 A43 1.93914 -0.00020 -0.00005 0.00000 -0.00005 1.93908 A44 1.91309 -0.00003 0.00027 0.00000 0.00027 1.91336 A45 1.94919 0.00014 -0.00056 0.00000 -0.00056 1.94863 A46 1.89368 0.00011 -0.00009 0.00000 -0.00009 1.89360 A47 1.88782 -0.00001 0.00005 0.00000 0.00005 1.88787 A48 1.87907 -0.00001 0.00039 0.00000 0.00039 1.87946 A49 1.93538 0.00006 -0.00033 0.00000 -0.00033 1.93505 A50 1.92985 -0.00009 0.00057 0.00000 0.00057 1.93042 A51 1.92672 0.00000 0.00028 0.00000 0.00028 1.92700 A52 1.88644 0.00005 -0.00029 0.00000 -0.00029 1.88615 A53 1.89333 -0.00003 -0.00005 0.00000 -0.00005 1.89328 A54 1.89082 0.00001 -0.00019 0.00000 -0.00019 1.89063 A55 2.10264 0.00021 0.00073 0.00000 0.00074 2.10338 A56 2.08666 0.01193 0.00350 0.00000 0.00350 2.09016 A57 2.08859 -0.01214 -0.00454 0.00000 -0.00454 2.08405 A58 2.06640 -0.00165 -0.00139 0.00000 -0.00139 2.06501 A59 2.17527 0.00564 0.00717 0.00000 0.00717 2.18243 A60 2.04147 -0.00399 -0.00579 0.00000 -0.00579 2.03568 A61 2.07272 -0.00065 -0.00093 0.00000 -0.00093 2.07179 A62 2.12349 0.00087 0.00046 0.00000 0.00046 2.12395 A63 2.08696 -0.00022 0.00048 0.00000 0.00048 2.08744 A64 2.10028 0.00002 -0.00010 0.00000 -0.00010 2.10018 A65 2.08259 -0.00009 0.00039 0.00000 0.00039 2.08298 A66 2.10024 0.00007 -0.00028 0.00000 -0.00028 2.09996 A67 2.08919 0.00073 0.00042 0.00000 0.00042 2.08960 A68 2.12171 -0.00122 -0.00042 0.00000 -0.00042 2.12129 A69 2.07229 0.00049 0.00000 0.00000 0.00000 2.07229 A70 2.06745 0.00189 0.00033 0.00000 0.00034 2.06779 A71 2.17720 -0.00569 0.00000 0.00000 0.00000 2.17720 A72 2.03854 0.00380 -0.00034 0.00000 -0.00034 2.03820 A73 1.89701 0.00054 0.00271 0.00000 0.00271 1.89972 A74 1.94057 -0.00049 -0.00122 0.00000 -0.00121 1.93935 A75 1.94602 -0.00024 -0.00111 0.00000 -0.00110 1.94492 A76 1.87369 0.00064 0.00236 0.00000 0.00236 1.87605 A77 1.88286 0.00005 -0.00063 0.00000 -0.00063 1.88223 A78 1.92114 -0.00042 -0.00191 0.00000 -0.00191 1.91923 A79 1.93625 0.00022 0.00073 0.00000 0.00073 1.93698 A80 1.93785 -0.00040 -0.00058 0.00000 -0.00058 1.93727 A81 1.91546 -0.00009 -0.00066 0.00000 -0.00066 1.91479 A82 1.90026 0.00008 0.00002 0.00000 0.00002 1.90027 A83 1.88898 0.00025 -0.00033 0.00000 -0.00033 1.88866 A84 1.88360 -0.00004 0.00084 0.00000 0.00084 1.88444 A85 1.95001 0.00025 -0.00063 0.00000 -0.00063 1.94938 A86 1.91955 0.00030 0.00071 0.00000 0.00071 1.92025 A87 1.92801 -0.00027 -0.00041 0.00000 -0.00041 1.92760 A88 1.89042 -0.00020 0.00014 0.00000 0.00014 1.89056 A89 1.88673 0.00001 -0.00003 0.00000 -0.00003 1.88670 A90 1.88748 -0.00010 0.00025 0.00000 0.00025 1.88773 A91 1.89193 -0.00009 0.00059 0.00000 0.00059 1.89252 A92 1.94265 0.00002 -0.00147 0.00000 -0.00147 1.94118 A93 1.94870 -0.00019 -0.00070 0.00000 -0.00070 1.94800 A94 1.89128 -0.00031 0.00081 0.00000 0.00081 1.89210 A95 1.86726 -0.00023 0.00022 0.00000 0.00022 1.86748 A96 1.91935 0.00077 0.00066 0.00000 0.00066 1.92001 A97 1.94730 -0.00023 -0.00043 0.00000 -0.00043 1.94687 A98 1.91785 0.00025 -0.00027 0.00000 -0.00027 1.91758 A99 1.92445 -0.00023 0.00074 0.00000 0.00074 1.92519 A100 1.89657 -0.00002 -0.00003 0.00000 -0.00003 1.89654 A101 1.89006 0.00018 0.00014 0.00000 0.00014 1.89020 A102 1.88624 0.00006 -0.00014 0.00000 -0.00014 1.88609 A103 1.94368 -0.00029 -0.00069 0.00000 -0.00069 1.94299 A104 1.91535 -0.00012 0.00045 0.00000 0.00045 1.91580 A105 1.93719 0.00017 -0.00047 0.00000 -0.00047 1.93672 A106 1.89508 0.00011 -0.00016 0.00000 -0.00016 1.89492 A107 1.89026 0.00010 0.00046 0.00000 0.00046 1.89072 A108 1.88063 0.00004 0.00045 0.00000 0.00045 1.88109 A109 2.08604 -0.00080 0.00189 0.00000 0.00190 2.08794 A110 2.04753 -0.00283 -0.00119 0.00000 -0.00119 2.04634 A111 2.14924 0.00367 -0.00061 0.00000 -0.00061 2.14863 A112 2.08244 0.00130 -0.00087 0.00000 -0.00086 2.08157 A113 2.12707 -0.00289 0.00002 0.00000 0.00002 2.12709 A114 2.07302 0.00160 0.00096 0.00000 0.00096 2.07398 A115 2.08808 0.00014 -0.00017 0.00000 -0.00017 2.08791 A116 2.11525 -0.00034 -0.00018 0.00000 -0.00018 2.11507 A117 2.07982 0.00020 0.00033 0.00000 0.00033 2.08015 A118 2.09887 0.00015 -0.00023 0.00000 -0.00023 2.09864 A119 2.08400 -0.00032 0.00032 0.00000 0.00032 2.08432 A120 2.10031 0.00017 -0.00008 0.00000 -0.00008 2.10022 A121 2.08692 -0.00025 0.00036 0.00000 0.00036 2.08728 A122 2.12093 0.00053 -0.00045 0.00000 -0.00045 2.12048 A123 2.07533 -0.00028 0.00008 0.00000 0.00008 2.07542 A124 2.07718 -0.00040 -0.00067 0.00000 -0.00067 2.07651 A125 2.17360 0.00191 -0.00025 0.00000 -0.00025 2.17335 A126 2.03240 -0.00150 0.00091 0.00000 0.00091 2.03332 A127 1.89537 -0.00023 -0.00022 0.00000 -0.00022 1.89514 A128 1.94514 0.00152 -0.00016 0.00000 -0.00016 1.94497 A129 1.94921 -0.00075 0.00009 0.00000 0.00009 1.94930 A130 1.86395 0.00073 -0.00007 0.00000 -0.00007 1.86388 A131 1.87178 -0.00040 -0.00022 0.00000 -0.00022 1.87156 A132 1.93441 -0.00088 0.00056 0.00000 0.00056 1.93498 A133 1.93293 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-0.97752 0.00006 0.00283 0.00000 0.00283 -0.97469 D202 -0.96449 0.00051 -0.00101 0.00000 -0.00101 -0.96550 D203 -3.06167 0.00061 -0.00066 0.00000 -0.00066 -3.06233 D204 1.13408 0.00058 -0.00108 0.00000 -0.00108 1.13301 D205 1.11010 -0.00045 -0.00137 0.00000 -0.00137 1.10872 D206 -0.98709 -0.00035 -0.00102 0.00000 -0.00102 -0.98811 D207 -3.07452 -0.00038 -0.00144 0.00000 -0.00144 -3.07595 D208 3.13857 -0.00027 -0.00129 0.00000 -0.00129 3.13729 D209 1.04139 -0.00016 -0.00093 0.00000 -0.00093 1.04045 D210 -1.04604 -0.00020 -0.00135 0.00000 -0.00135 -1.04739 D211 1.02000 -0.00041 -0.00147 0.00000 -0.00147 1.01852 D212 -1.01390 0.00037 -0.00030 0.00000 -0.00030 -1.01421 D213 -3.03580 0.00020 -0.00030 0.00000 -0.00030 -3.03610 D214 -1.07320 -0.00042 -0.00101 0.00000 -0.00101 -1.07421 D215 -3.10710 0.00037 0.00016 0.00000 0.00016 -3.10694 D216 1.15419 0.00019 0.00016 0.00000 0.00016 1.15435 D217 3.11447 -0.00043 -0.00168 0.00000 -0.00168 3.11279 D218 1.08057 0.00035 -0.00051 0.00000 -0.00051 1.08006 D219 -0.94132 0.00018 -0.00051 0.00000 -0.00051 -0.94183 D220 -0.90094 0.00030 0.00078 0.00000 0.00078 -0.90016 D221 -2.99304 0.00029 0.00064 0.00000 0.00064 -2.99240 D222 1.21482 0.00035 0.00027 0.00000 0.00027 1.21509 D223 -3.08279 0.00008 -0.00183 0.00000 -0.00183 -3.08462 D224 1.10830 0.00007 -0.00197 0.00000 -0.00197 1.10633 D225 -0.96703 0.00013 -0.00234 0.00000 -0.00234 -0.96936 D226 1.17706 -0.00029 -0.00118 0.00000 -0.00118 1.17588 D227 -0.91504 -0.00030 -0.00132 0.00000 -0.00132 -0.91636 D228 -2.99037 -0.00024 -0.00168 0.00000 -0.00168 -2.99205 D229 0.01143 0.00072 0.00248 0.00000 0.00249 0.01391 D230 -3.14018 0.00122 0.00400 0.00000 0.00400 -3.13618 D231 3.13137 0.00016 -0.00146 0.00000 -0.00146 3.12992 D232 -0.02023 0.00067 0.00006 0.00000 0.00006 -0.02017 D233 -2.75367 -0.00005 -0.01419 0.00000 -0.01419 -2.76786 D234 -0.71157 -0.00006 -0.01417 0.00000 -0.01417 -0.72575 D235 1.51342 -0.00058 -0.01660 0.00000 -0.01660 1.49682 D236 0.41038 0.00057 -0.01002 0.00000 -0.01002 0.40036 D237 2.45249 0.00057 -0.01001 0.00000 -0.01001 2.44248 D238 -1.60571 0.00004 -0.01243 0.00000 -0.01244 -1.61814 D239 -0.00572 -0.00097 0.00011 0.00000 0.00011 -0.00561 D240 -3.07916 0.00033 0.00116 0.00000 0.00116 -3.07799 D241 3.11308 -0.00162 -0.00419 0.00000 -0.00418 3.10890 D242 0.03964 -0.00033 -0.00313 0.00000 -0.00313 0.03652 D243 -3.12589 -0.00027 -0.00058 0.00000 -0.00058 -3.12647 D244 0.01985 0.00003 0.00048 0.00000 0.00049 0.02034 D245 0.00567 0.00024 0.00093 0.00000 0.00093 0.00660 D246 -3.13177 0.00054 0.00200 0.00000 0.00200 -3.12977 D247 3.14042 -0.00020 -0.00033 0.00000 -0.00033 3.14009 D248 0.00689 -0.00042 -0.00122 0.00000 -0.00122 0.00567 D249 0.00299 0.00009 0.00074 0.00000 0.00074 0.00373 D250 -3.13054 -0.00012 -0.00015 0.00000 -0.00015 -3.13069 D251 3.11392 0.00010 0.00161 0.00000 0.00161 3.11553 D252 -0.03229 0.00008 0.00138 0.00000 0.00138 -0.03091 D253 -0.01968 -0.00012 0.00072 0.00000 0.00072 -0.01895 D254 3.11730 -0.00013 0.00049 0.00000 0.00049 3.11779 D255 -3.04540 -0.00015 -0.00138 0.00000 -0.00138 -3.04678 D256 1.17894 -0.00028 -0.00220 0.00000 -0.00220 1.17674 D257 -1.00461 -0.00004 -0.00095 0.00000 -0.00095 -1.00556 D258 0.10108 -0.00014 -0.00112 0.00000 -0.00112 0.09995 D259 -1.95776 -0.00027 -0.00195 0.00000 -0.00195 -1.95971 D260 2.14187 -0.00003 -0.00069 0.00000 -0.00069 2.14118 D261 0.03128 0.00061 -0.00081 0.00000 -0.00081 0.03047 D262 3.11057 -0.00008 -0.00155 0.00000 -0.00155 3.10902 D263 -3.11531 0.00060 -0.00108 0.00000 -0.00108 -3.11639 D264 -0.03602 -0.00009 -0.00182 0.00000 -0.00182 -0.03784 D265 1.02582 0.00015 0.00084 0.00000 0.00084 1.02666 D266 -1.07949 0.00017 0.00107 0.00000 0.00107 -1.07842 D267 3.11860 0.00018 0.00113 0.00000 0.00113 3.11973 D268 -1.04753 -0.00001 -0.00030 0.00000 -0.00030 -1.04783 D269 3.13035 0.00000 -0.00007 0.00000 -0.00007 3.13028 D270 1.04525 0.00002 -0.00001 0.00000 -0.00001 1.04524 D271 -3.06956 -0.00014 -0.00004 0.00000 -0.00004 -3.06960 D272 1.10832 -0.00013 0.00019 0.00000 0.00019 1.10851 D273 -0.97678 -0.00011 0.00025 0.00000 0.00025 -0.97653 D274 -0.97853 0.00009 -0.00078 0.00000 -0.00078 -0.97931 D275 -3.07301 0.00006 -0.00108 0.00000 -0.00108 -3.07409 D276 1.12419 0.00006 -0.00086 0.00000 -0.00086 1.12333 D277 1.08757 0.00001 0.00044 0.00000 0.00044 1.08801 D278 -1.00692 -0.00001 0.00015 0.00000 0.00015 -1.00677 D279 -3.09290 -0.00002 0.00036 0.00000 0.00036 -3.09253 D280 3.12064 -0.00008 0.00070 0.00000 0.00070 3.12134 D281 1.02615 -0.00011 0.00041 0.00000 0.00041 1.02656 D282 -1.05983 -0.00011 0.00062 0.00000 0.00062 -1.05920 D283 -0.89892 -0.00033 -0.00115 0.00000 -0.00115 -0.90008 D284 -2.99201 -0.00033 -0.00124 0.00000 -0.00124 -2.99325 D285 1.21216 -0.00023 -0.00189 0.00000 -0.00189 1.21028 D286 1.15190 -0.00011 -0.00129 0.00000 -0.00129 1.15061 D287 -0.94118 -0.00012 -0.00138 0.00000 -0.00138 -0.94256 D288 -3.02019 -0.00002 -0.00203 0.00000 -0.00203 -3.02222 D289 -3.11683 0.00042 0.00149 0.00000 0.00150 -3.11533 D290 1.07327 0.00041 0.00141 0.00000 0.00141 1.07468 D291 -1.00574 0.00051 0.00076 0.00000 0.00076 -1.00498 D292 1.02402 -0.00012 0.00619 0.00000 0.00619 1.03021 D293 -1.06928 -0.00007 0.00592 0.00000 0.00592 -1.06336 D294 3.11788 0.00010 0.00627 0.00000 0.00627 3.12415 D295 -0.99664 -0.00019 0.00463 0.00000 0.00462 -0.99201 D296 -3.08993 -0.00014 0.00435 0.00000 0.00435 -3.08558 D297 1.09722 0.00003 0.00471 0.00000 0.00471 1.10193 D298 -3.00621 -0.00001 0.00248 0.00000 0.00248 -3.00374 D299 1.18368 0.00004 0.00221 0.00000 0.00221 1.18588 D300 -0.91236 0.00021 0.00256 0.00000 0.00256 -0.90979 D301 -3.06912 0.00346 -0.00292 0.00000 -0.00293 -3.07204 D302 -0.10039 -0.00071 -0.02423 0.00000 -0.02422 -0.12461 D303 -2.08411 0.00159 -0.00527 0.00000 -0.00527 -2.08939 D304 1.12331 0.00267 -0.00432 0.00000 -0.00433 1.11898 D305 -0.42721 -0.00461 -0.02023 0.00000 -0.02023 -0.44744 D306 2.78021 -0.00353 -0.01928 0.00000 -0.01928 2.76093 D307 -2.68146 -0.00259 -0.00743 0.00000 -0.00743 -2.68889 D308 1.86850 -0.00756 0.00914 0.00000 0.00914 1.87764 Item Value Threshold Converged? Maximum Force 0.012233 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.298808 0.001800 NO RMS Displacement 0.065768 0.001200 NO Predicted change in Energy=-1.564409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 03:33:54 2017, MaxMem= 2147483648 cpu: 34.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.22D-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 6 0 -3.628664 -0.358546 -1.062436 2 6 0 -3.967422 -1.725822 -1.239856 3 6 0 -5.241918 -2.041753 -1.734214 4 1 0 -5.507321 -3.087596 -1.878139 5 6 0 -6.173574 -1.051069 -2.029528 6 1 0 -7.161023 -1.320824 -2.401226 7 6 0 -5.834195 0.286761 -1.846073 8 1 0 -6.561167 1.064418 -2.073303 9 6 0 -4.566398 0.657370 -1.376447 10 6 0 -4.278534 2.143624 -1.204403 11 1 0 -3.212532 2.249695 -0.974906 12 6 0 -5.069332 2.731850 -0.020345 13 1 0 -4.818794 2.217091 0.913232 14 1 0 -6.150013 2.635304 -0.196065 15 1 0 -4.833460 3.797982 0.099031 16 6 0 -4.534890 2.940083 -2.497171 17 1 0 -3.957561 2.526167 -3.334108 18 1 0 -4.240579 3.988736 -2.352958 19 1 0 -5.598124 2.924649 -2.772359 20 6 0 -3.031038 -2.890095 -0.929863 21 1 0 -2.175076 -2.493743 -0.374551 22 6 0 -3.683262 -3.967717 -0.042386 23 1 0 -4.078342 -3.531464 0.881949 24 1 0 -2.936769 -4.728808 0.222752 25 1 0 -4.507578 -4.475340 -0.561100 26 6 0 -2.485551 -3.513684 -2.228093 27 1 0 -1.968301 -2.760192 -2.836745 28 1 0 -3.303840 -3.933721 -2.828793 29 1 0 -1.776413 -4.321594 -1.996930 30 6 0 -2.312644 1.085534 1.353717 31 6 0 -1.852907 2.407560 1.587915 32 6 0 -2.361856 3.102766 2.695163 33 1 0 -2.032096 4.125410 2.866865 34 6 0 -3.271184 2.517964 3.570315 35 1 0 -3.658197 3.080841 4.418342 36 6 0 -3.670557 1.202547 3.359654 37 1 0 -4.363832 0.731269 4.053842 38 6 0 -3.202346 0.459737 2.265575 39 6 0 -0.846834 3.154211 0.713744 40 1 0 -0.475732 2.472825 -0.059546 41 6 0 0.368005 3.622524 1.540760 42 1 0 0.864949 2.773399 2.023417 43 1 0 0.064606 4.342442 2.312804 44 1 0 1.094313 4.116674 0.883954 45 6 0 -1.499616 4.360267 0.007376 46 1 0 -2.343896 4.053838 -0.619826 47 1 0 -0.762460 4.867130 -0.629596 48 1 0 -1.868685 5.084200 0.746571 49 6 0 -3.701794 -0.976680 2.145760 50 1 0 -3.168892 -1.460511 1.322587 51 6 0 -5.211987 -1.018610 1.839416 52 1 0 -5.447227 -0.498206 0.906778 53 1 0 -5.772272 -0.544902 2.657388 54 1 0 -5.553875 -2.058126 1.749869 55 6 0 -3.398810 -1.791864 3.420239 56 1 0 -2.338353 -1.733061 3.687962 57 1 0 -3.660694 -2.846279 3.257838 58 1 0 -3.990335 -1.426552 4.270188 59 6 0 3.284907 0.535124 -1.150076 60 6 0 3.711320 1.838669 -1.524304 61 6 0 4.766216 1.979029 -2.436952 62 1 0 5.093694 2.973495 -2.731445 63 6 0 5.415363 0.865838 -2.965761 64 1 0 6.244468 0.992929 -3.660434 65 6 0 4.993824 -0.407959 -2.600976 66 1 0 5.497511 -1.280262 -3.015000 67 6 0 3.924983 -0.600079 -1.710560 68 6 0 3.539511 -2.046408 -1.411093 69 1 0 2.654354 -2.045414 -0.774826 70 6 0 4.648962 -2.774336 -0.628936 71 1 0 4.851517 -2.266537 0.319714 72 1 0 5.576174 -2.806606 -1.217717 73 1 0 4.344412 -3.806913 -0.410288 74 6 0 3.177164 -2.817683 -2.696929 75 1 0 2.382889 -2.304593 -3.256354 76 1 0 2.827127 -3.828064 -2.443373 77 1 0 4.046941 -2.915970 -3.359298 78 6 0 1.802149 3.437411 -1.873571 79 1 0 1.087746 2.603623 -1.894559 80 1 0 2.118831 3.643837 -2.905262 81 1 0 1.282453 4.323406 -1.484157 82 6 0 3.022729 3.095057 -0.995823 83 1 0 2.638758 2.865560 0.006041 84 6 0 3.946025 4.316313 -0.847342 85 1 0 4.845727 4.063506 -0.271782 86 1 0 3.409141 5.118491 -0.323255 87 1 0 4.260894 4.714333 -1.821472 88 6 0 2.175545 -2.207399 1.758279 89 6 0 2.853294 -3.011019 2.688329 90 1 0 2.450100 -3.990391 2.937618 91 6 0 4.033581 -2.584097 3.288608 92 1 0 4.553923 -3.226357 3.997617 93 6 0 4.536985 -1.325332 2.976977 94 1 0 5.459250 -0.983100 3.443358 95 6 0 3.878764 -0.473785 2.076748 96 6 0 4.514868 0.897870 1.844802 97 1 0 3.854019 1.487618 1.204422 98 6 0 5.866704 0.771420 1.116464 99 1 0 5.743637 0.272423 0.149522 100 1 0 6.578396 0.194073 1.723298 101 1 0 6.295787 1.767296 0.939873 102 6 0 4.660307 1.689192 3.159529 103 1 0 3.690055 1.793056 3.662706 104 1 0 5.055096 2.692885 2.949505 105 1 0 5.352927 1.192325 3.851963 106 6 0 0.889652 -2.755446 1.160413 107 1 0 0.720077 -2.214499 0.219482 108 6 0 0.945509 -4.247368 0.787615 109 1 0 1.821545 -4.461931 0.162930 110 1 0 0.039760 -4.520148 0.229091 111 1 0 0.992375 -4.888833 1.677230 112 6 0 -0.310284 -2.442494 2.066005 113 1 0 -0.418549 -1.360471 2.208993 114 1 0 -0.172548 -2.911123 3.049939 115 1 0 -1.240903 -2.822268 1.626438 116 33 0 -1.865383 0.173706 -0.354784 117 33 0 1.796845 0.403478 0.212909 118 6 0 2.690667 -0.926200 1.442748 119 50 0 0.149102 -0.716066 -1.647439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0730908 0.0394385 0.0367375 Leave Link 202 at Thu Oct 12 03:33:54 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9471.7894368135 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= -0.3443437801 Hartrees. Nuclear repulsion after empirical dispersion term = 9471.4450930334 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 03:33:55 2017, MaxMem= 2147483648 cpu: 0.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132692 LenP2D= 276505. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.88D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.98D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8450922732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1491 1491 1491 1492 1492 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 03:39:23 2017, MaxMem= 2147483648 cpu: 2606.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 03:39:23 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002283 0.000475 -0.001798 Ang= -0.34 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006101 -0.001288 0.004882 Ang= 0.91 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.66D-01 Max alpha theta= 2.192 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 12 03:39:34 2017, MaxMem= 2147483648 cpu: 85.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64668612434 DIIS: error= 3.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64668612434 IErMin= 1 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.618 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=5.57D-03 OVMax= 1.32D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -6346.64669641899 Delta-E= -0.000010294643 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64669641899 IErMin= 2 ErrMin= 7.24D-06 ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01 0.970D+00 Coeff: 0.298D-01 0.970D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.61D-04 DE=-1.03D-05 OVMax= 8.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64838109070 Delta-E= -0.001684671710 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64838109070 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-06 BMatP= 9.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=4.61D-04 DE=-1.68D-03 OVMax= 1.90D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -6346.64837819591 Delta-E= 0.000002894783 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64838109070 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 9.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=9.64D-04 DE= 2.89D-06 OVMax= 2.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 9.49D-01 E= -6346.64837677096 Delta-E= 0.000001424951 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64838109070 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 9.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-01 0.495D+00 0.463D+00 Coeff: 0.413D-01 0.495D+00 0.463D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=7.45D-04 DE= 1.42D-06 OVMax= 2.12D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 9.88D-01 5.06D-01 E= -6346.64838894926 Delta-E= -0.000012178296 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64838894926 IErMin= 4 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 9.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.368D+00 0.375D+00 0.263D+00 Coeff: -0.620D-02 0.368D+00 0.375D+00 0.263D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.39D-04 DE=-1.22D-05 OVMax= 9.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.52D-07 CP: 1.00D+00 9.90D-01 5.21D-01 2.61D-01 E= -6346.64839154643 Delta-E= -0.000002597166 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64839154643 IErMin= 5 ErrMin= 7.01D-06 ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-02 0.255D+00 0.263D+00 0.209D+00 0.281D+00 Coeff: -0.806D-02 0.255D+00 0.263D+00 0.209D+00 0.281D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=8.18D-05 DE=-2.60D-06 OVMax= 2.15D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 9.91D-01 5.10D-01 3.55D-01 6.67D-01 E= -6346.64839173197 Delta-E= -0.000000185544 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64839173197 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.104D+00 0.107D+00 0.918D-01 0.193D+00 0.508D+00 Coeff: -0.398D-02 0.104D+00 0.107D+00 0.918D-01 0.193D+00 0.508D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=1.59D-05 DE=-1.86D-07 OVMax= 3.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 9.92D-01 5.12D-01 3.30D-01 6.54D-01 CP: 7.15D-01 E= -6346.64839173680 Delta-E= -0.000000004831 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64839173680 IErMin= 7 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 7.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.365D-01 0.379D-01 0.349D-01 0.100D+00 0.390D+00 Coeff-Com: 0.402D+00 Coeff: -0.160D-02 0.365D-01 0.379D-01 0.349D-01 0.100D+00 0.390D+00 Coeff: 0.402D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=5.32D-06 DE=-4.83D-09 OVMax= 1.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 9.92D-01 5.14D-01 3.36D-01 6.27D-01 CP: 7.21D-01 8.02D-01 E= -6346.64839173972 Delta-E= -0.000000002923 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64839173972 IErMin= 8 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-03 0.103D-01 0.109D-01 0.112D-01 0.421D-01 0.194D+00 Coeff-Com: 0.279D+00 0.453D+00 Coeff: -0.555D-03 0.103D-01 0.109D-01 0.112D-01 0.421D-01 0.194D+00 Coeff: 0.279D+00 0.453D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.65D-06 DE=-2.92D-09 OVMax= 6.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 9.92D-01 5.13D-01 3.35D-01 6.35D-01 CP: 7.18D-01 7.94D-01 7.14D-01 E= -6346.64839173998 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64839173998 IErMin= 9 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.205D-02 0.224D-02 0.274D-02 0.140D-01 0.730D-01 Coeff-Com: 0.129D+00 0.303D+00 0.474D+00 Coeff: -0.153D-03 0.205D-02 0.224D-02 0.274D-02 0.140D-01 0.730D-01 Coeff: 0.129D+00 0.303D+00 0.474D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=6.26D-07 DE=-2.51D-10 OVMax= 1.70D-06 SCF Done: E(RB97D) = -6346.64839174 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0026 KE= 6.329974787507D+03 PE=-3.398477289541D+04 EE= 1.183670462313D+04 Leave Link 502 at Thu Oct 12 03:45:23 2017, MaxMem= 2147483648 cpu: 2774.4 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132692 LenP2D= 276505. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 03:45:27 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 Thu Oct 12 03:45:27 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 03:46:34 2017, MaxMem= 2147483648 cpu: 532.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.86001420D-01-1.96439032D-01 1.12065982D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323755 -0.000436628 -0.000325636 2 6 -0.001069986 -0.000278256 -0.000700780 3 6 0.000407271 -0.000045395 0.000061548 4 1 -0.000062859 0.000220415 -0.000091822 5 6 -0.000225307 0.000091410 -0.000179879 6 1 -0.000022103 -0.000003096 0.000026029 7 6 -0.000015922 0.000107565 0.000239516 8 1 0.000060895 -0.000015526 -0.000000982 9 6 -0.000989377 -0.000374309 -0.000101973 10 6 0.000244107 -0.000198525 0.000315816 11 1 -0.000394172 -0.000468771 -0.000098090 12 6 -0.000042271 0.000085998 -0.000077478 13 1 -0.000115623 -0.000045073 -0.000062583 14 1 0.000030674 0.000037162 -0.000039665 15 1 0.000017836 -0.000024717 -0.000017835 16 6 0.000017197 0.000015220 -0.000150690 17 1 -0.000023786 0.000026778 0.000016418 18 1 0.000019924 0.000027696 0.000003887 19 1 0.000083792 -0.000001258 0.000019417 20 6 0.000240375 0.000250731 0.000217862 21 1 0.000460837 0.000213684 0.000416352 22 6 0.000021630 -0.000185223 -0.000004147 23 1 -0.000081425 0.000062655 0.000133735 24 1 0.000021254 -0.000001963 -0.000054779 25 1 0.000199585 -0.000038031 0.000232385 26 6 0.000368840 0.000172727 -0.000324095 27 1 -0.000017577 -0.000024067 0.000072085 28 1 -0.000109090 -0.000027003 0.000014282 29 1 -0.000045803 -0.000003876 0.000043486 30 6 0.000912417 0.000625199 -0.000028313 31 6 -0.000553788 0.000243330 0.000736383 32 6 0.000319573 -0.000172282 0.000076574 33 1 -0.000058312 -0.000047997 0.000012935 34 6 -0.000073206 0.000211748 0.000194585 35 1 0.000025269 0.000024738 -0.000011327 36 6 -0.000248909 -0.000099455 -0.000081361 37 1 0.000052033 0.000031348 -0.000110041 38 6 -0.000058446 0.000290969 0.000293861 39 6 -0.000146406 -0.000536851 -0.000488894 40 1 -0.000019962 -0.000305096 0.000075426 41 6 0.000264229 -0.000064431 -0.000163977 42 1 0.000025054 -0.000162585 0.000058539 43 1 0.000045227 -0.000019099 -0.000082251 44 1 -0.000140352 0.000172672 0.000020254 45 6 -0.000228553 0.000212642 -0.000058088 46 1 0.000332501 0.000519433 0.000179981 47 1 -0.000031597 -0.000031845 0.000066541 48 1 0.000112320 -0.000043493 -0.000049928 49 6 0.000143895 -0.000220336 -0.000329264 50 1 0.000097457 0.000062250 0.000017922 51 6 -0.000025972 0.000065285 0.000075382 52 1 -0.000004189 0.000254740 -0.000150803 53 1 -0.000032311 -0.000076758 -0.000091935 54 1 0.000066944 -0.000065970 -0.000041173 55 6 0.000217019 0.000025322 0.000228378 56 1 -0.000099320 0.000011610 0.000009288 57 1 -0.000055597 -0.000012928 -0.000065327 58 1 0.000064998 -0.000079853 -0.000024271 59 6 -0.000375129 0.000817091 -0.000253508 60 6 0.000515332 0.000259023 -0.000748829 61 6 -0.000112142 0.000218854 0.000387095 62 1 0.000093283 -0.000171783 0.000012616 63 6 0.000191074 -0.000302151 -0.000078726 64 1 -0.000005360 -0.000009705 -0.000026549 65 6 0.000002938 0.000146570 -0.000154722 66 1 -0.000056031 0.000080473 -0.000027578 67 6 0.000135294 0.000067967 0.000119792 68 6 -0.000497431 0.000064800 -0.000479248 69 1 0.000011255 -0.000100630 -0.000334187 70 6 0.000154381 -0.000140987 0.000143418 71 1 0.000026043 -0.000202193 -0.000228025 72 1 -0.000004538 -0.000051088 0.000040906 73 1 -0.000115169 0.000051200 0.000008250 74 6 -0.000083225 0.000011063 -0.000053020 75 1 0.000126280 0.000008770 -0.000008007 76 1 0.000036297 0.000023083 -0.000005916 77 1 -0.000042304 -0.000077701 0.000032280 78 6 -0.000198992 -0.000061342 -0.000156153 79 1 -0.000086904 0.000143169 -0.000001720 80 1 0.000079576 -0.000021716 0.000054142 81 1 0.000033831 -0.000086533 0.000014862 82 6 0.000010614 -0.000535916 0.000134998 83 1 0.000332343 -0.000230951 0.000201745 84 6 -0.000201258 0.000155952 0.000001621 85 1 0.000089956 0.000057921 0.000015027 86 1 -0.000030452 -0.000036645 0.000031530 87 1 -0.000088313 0.000059259 0.000010121 88 6 -0.000120357 -0.000989492 0.001199238 89 6 0.000002086 -0.000126643 -0.000792490 90 1 0.000191501 0.000086865 -0.000011392 91 6 0.000220032 0.000252244 0.000209785 92 1 -0.000017620 -0.000000300 -0.000008638 93 6 0.000013758 -0.000104311 -0.000002792 94 1 0.000021524 0.000006254 -0.000043403 95 6 -0.000008551 -0.000049928 0.000573303 96 6 -0.000471315 -0.000014152 -0.000403186 97 1 -0.000092363 0.000045548 -0.000321631 98 6 0.000034184 0.000149300 0.000118228 99 1 0.000022169 -0.000035012 -0.000087169 100 1 -0.000007968 0.000011545 -0.000081026 101 1 -0.000032561 0.000013288 -0.000003925 102 6 0.000008700 -0.000023193 0.000263841 103 1 -0.000000969 -0.000013212 -0.000011235 104 1 -0.000009808 -0.000023527 -0.000038922 105 1 -0.000035032 -0.000012780 0.000035268 106 6 0.000253058 -0.000564374 0.000585872 107 1 0.000059897 0.000097924 -0.001166932 108 6 -0.000400176 0.000338820 0.000148535 109 1 0.000057913 -0.000135660 -0.000059826 110 1 0.000014102 0.000086132 0.000061191 111 1 -0.000133608 -0.000073385 0.000006004 112 6 -0.000008356 0.000261909 -0.000189133 113 1 -0.000212443 -0.000115892 0.000234409 114 1 0.000005047 -0.000045064 -0.000014860 115 1 -0.000024081 0.000161417 -0.000069242 116 33 0.000897986 -0.000599023 -0.001445123 117 33 0.002112971 -0.001249860 0.000223552 118 6 -0.000820281 0.001751455 0.000517752 119 50 -0.001017862 0.000824619 0.002070253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112971 RMS 0.000334249 Leave Link 716 at Thu Oct 12 03:46:34 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 0.004970877 RMS 0.000480260 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 = .48026D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 9 11 13 10 14 15 17 16 18 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00240 0.00247 Eigenvalues --- 0.00258 0.00294 0.00296 0.00384 0.00409 Eigenvalues --- 0.00432 0.00449 0.00464 0.00504 0.00554 Eigenvalues --- 0.01074 0.01098 0.01164 0.01189 0.01258 Eigenvalues --- 0.01262 0.01278 0.01302 0.01316 0.01350 Eigenvalues --- 0.01412 0.01576 0.01608 0.01757 0.01823 Eigenvalues --- 0.01938 0.01975 0.01993 0.02052 0.02095 Eigenvalues --- 0.02118 0.02122 0.02124 0.02130 0.02135 Eigenvalues --- 0.02136 0.02139 0.02156 0.02157 0.02162 Eigenvalues --- 0.02170 0.02179 0.02189 0.02190 0.02203 Eigenvalues --- 0.02207 0.02756 0.03264 0.03450 0.03585 Eigenvalues --- 0.03606 0.03655 0.03681 0.03814 0.04082 Eigenvalues --- 0.04295 0.04387 0.04727 0.04827 0.04842 Eigenvalues --- 0.04857 0.04867 0.04894 0.04919 0.04973 Eigenvalues --- 0.05152 0.05351 0.05352 0.05382 0.05391 Eigenvalues --- 0.05396 0.05400 0.05408 0.05413 0.05419 Eigenvalues --- 0.05423 0.05451 0.05469 0.05474 0.05476 Eigenvalues --- 0.05483 0.05487 0.05501 0.05520 0.05524 Eigenvalues --- 0.05530 0.05534 0.05555 0.05562 0.05564 Eigenvalues --- 0.05565 0.05571 0.05572 0.05574 0.05577 Eigenvalues --- 0.05586 0.05600 0.05601 0.05608 0.05613 Eigenvalues --- 0.05645 0.05651 0.05691 0.05756 0.05876 Eigenvalues --- 0.06244 0.08747 0.09950 0.10205 0.11512 Eigenvalues --- 0.12692 0.14165 0.14263 0.14426 0.15418 Eigenvalues --- 0.15869 0.15973 0.15974 0.15993 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16014 0.16034 Eigenvalues --- 0.16039 0.16061 0.16089 0.16153 0.16295 Eigenvalues --- 0.16645 0.16807 0.16910 0.16987 0.17021 Eigenvalues --- 0.17157 0.17578 0.17838 0.18306 0.18324 Eigenvalues --- 0.18388 0.18424 0.18541 0.18843 0.19912 Eigenvalues --- 0.20321 0.21340 0.21984 0.22086 0.22163 Eigenvalues --- 0.22229 0.22516 0.23441 0.23457 0.23480 Eigenvalues --- 0.23497 0.24488 0.24581 0.24791 0.24852 Eigenvalues --- 0.24869 0.24919 0.24947 0.24960 0.24984 Eigenvalues --- 0.25664 0.26206 0.27636 0.28182 0.28201 Eigenvalues --- 0.28258 0.28300 0.28311 0.28323 0.28366 Eigenvalues --- 0.28385 0.28402 0.28448 0.28464 0.28476 Eigenvalues --- 0.28480 0.28572 0.28645 0.28960 0.29448 Eigenvalues --- 0.29561 0.29668 0.29788 0.29897 0.30046 Eigenvalues --- 0.30524 0.32260 0.32425 0.33347 0.33443 Eigenvalues --- 0.33714 0.33757 0.33775 0.33787 0.33795 Eigenvalues --- 0.33798 0.33809 0.33812 0.33821 0.33824 Eigenvalues --- 0.33824 0.33826 0.33828 0.33831 0.33839 Eigenvalues --- 0.33842 0.33849 0.33850 0.33851 0.33861 Eigenvalues --- 0.33864 0.33867 0.33873 0.33881 0.33889 Eigenvalues --- 0.33896 0.33902 0.33912 0.33924 0.33928 Eigenvalues --- 0.33934 0.33937 0.33944 0.33946 0.33952 Eigenvalues --- 0.33956 0.34000 0.34031 0.34058 0.34089 Eigenvalues --- 0.34097 0.34128 0.34156 0.34179 0.34200 Eigenvalues --- 0.34221 0.34252 0.34261 0.34306 0.34419 Eigenvalues --- 0.34512 0.34610 0.34909 0.34926 0.34938 Eigenvalues --- 0.34942 0.34942 0.34979 0.34991 0.35020 Eigenvalues --- 0.35027 0.35035 0.35040 0.35073 0.35221 Eigenvalues --- 0.35433 0.36148 0.37443 0.39029 0.39697 Eigenvalues --- 0.40052 0.40604 0.40793 0.41283 0.42932 Eigenvalues --- 0.43147 0.43224 0.43546 0.44990 0.45307 Eigenvalues --- 0.45356 0.45372 0.45452 0.45521 0.45557 Eigenvalues --- 0.45618 0.45982 0.46682 0.46693 0.46868 Eigenvalues --- 0.46901 0.49035 0.62028 0.75214 0.87955 Eigenvalues --- 1.95227 RFO step: Lambda=-1.31977320D-03 EMin= 1.67708473D-03 Quartic linear search produced a step of 0.03437. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04643462 RMS(Int)= 0.00046977 Iteration 2 RMS(Cart)= 0.00103094 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000763 ITry= 1 IFail=0 DXMaxC= 2.97D-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 2.68293 -0.00059 0.00002 0.00401 0.00402 2.68696 R2 2.67917 0.00003 0.00001 0.00165 0.00165 2.68082 R3 3.72867 0.00158 0.00010 0.01896 0.01906 3.74772 R4 2.65138 -0.00017 0.00000 0.00009 0.00009 2.65147 R5 2.88358 0.00048 0.00002 0.00174 0.00176 2.88534 R6 2.05706 -0.00018 0.00000 -0.00043 -0.00043 2.05663 R7 2.62981 0.00035 0.00001 0.00002 0.00002 2.62983 R8 2.05797 0.00001 0.00000 0.00006 0.00006 2.05802 R9 2.63115 0.00019 0.00000 -0.00053 -0.00053 2.63062 R10 2.05700 -0.00005 0.00000 -0.00019 -0.00019 2.05681 R11 2.64913 -0.00005 -0.00001 -0.00022 -0.00022 2.64891 R12 2.87922 -0.00057 0.00000 -0.00117 -0.00117 2.87806 R13 2.07033 -0.00045 0.00000 -0.00155 -0.00156 2.06878 R14 2.91126 -0.00007 0.00000 -0.00005 -0.00005 2.91121 R15 2.91000 0.00012 0.00000 0.00033 0.00033 2.91034 R16 2.06950 -0.00006 0.00000 -0.00033 -0.00033 2.06917 R17 2.07704 -0.00003 0.00000 -0.00011 -0.00011 2.07693 R18 2.07571 -0.00002 0.00000 -0.00013 -0.00013 2.07558 R19 2.07448 -0.00004 0.00000 0.00000 0.00000 2.07448 R20 2.07620 0.00003 0.00000 0.00006 0.00007 2.07626 R21 2.07563 -0.00009 0.00000 -0.00010 -0.00010 2.07553 R22 2.06848 0.00065 0.00001 0.00030 0.00031 2.06879 R23 2.91182 0.00021 0.00001 -0.00004 -0.00004 2.91179 R24 2.91031 0.00019 0.00001 0.00037 0.00038 2.91069 R25 2.07078 0.00017 0.00000 0.00019 0.00020 2.07098 R26 2.07596 0.00000 0.00000 -0.00011 -0.00011 2.07584 R27 2.07547 -0.00024 -0.00001 -0.00057 -0.00058 2.07489 R28 2.07505 -0.00006 0.00000 -0.00038 -0.00039 2.07466 R29 2.07601 0.00008 0.00000 0.00022 0.00022 2.07623 R30 2.07787 -0.00002 0.00000 -0.00005 -0.00005 2.07782 R31 2.68179 -0.00028 -0.00002 0.00014 0.00013 2.68191 R32 2.68226 -0.00053 0.00002 0.00313 0.00315 2.68542 R33 3.75597 0.00038 0.00003 0.01135 0.01139 3.76736 R34 2.65124 0.00003 0.00000 0.00051 0.00051 2.65175 R35 2.88692 0.00025 0.00000 0.00049 0.00049 2.88742 R36 2.05627 -0.00006 0.00000 -0.00066 -0.00066 2.05560 R37 2.62853 0.00026 0.00000 -0.00054 -0.00055 2.62798 R38 2.05777 -0.00001 0.00000 0.00006 0.00006 2.05784 R39 2.62815 0.00033 0.00000 -0.00076 -0.00076 2.62739 R40 2.05679 -0.00012 0.00000 -0.00045 -0.00046 2.05634 R41 2.65101 0.00001 0.00000 0.00075 0.00075 2.65176 R42 2.88274 -0.00004 0.00001 0.00172 0.00174 2.88448 R43 2.07007 0.00013 0.00000 0.00026 0.00027 2.07034 R44 2.91478 0.00004 0.00001 0.00079 0.00080 2.91558 R45 2.91511 0.00037 0.00001 0.00167 0.00168 2.91679 R46 2.07089 0.00016 0.00000 0.00070 0.00070 2.07159 R47 2.07559 -0.00008 -0.00001 -0.00086 -0.00087 2.07473 R48 2.07276 -0.00003 0.00000 -0.00102 -0.00102 2.07174 R49 2.07017 -0.00050 0.00000 -0.00116 -0.00116 2.06901 R50 2.07530 -0.00007 0.00000 -0.00074 -0.00074 2.07456 R51 2.07586 -0.00010 0.00000 -0.00026 -0.00026 2.07560 R52 2.06637 0.00001 -0.00001 -0.00182 -0.00183 2.06455 R53 2.91305 0.00004 0.00000 0.00037 0.00037 2.91342 R54 2.91571 0.00017 0.00001 0.00103 0.00104 2.91675 R55 2.06661 0.00025 0.00000 -0.00018 -0.00018 2.06643 R56 2.07646 -0.00008 0.00000 -0.00032 -0.00032 2.07614 R57 2.07483 0.00005 0.00000 0.00004 0.00004 2.07487 R58 2.06983 -0.00009 0.00000 -0.00047 -0.00047 2.06936 R59 2.07590 0.00004 0.00000 0.00000 0.00000 2.07590 R60 2.07506 -0.00008 0.00000 -0.00035 -0.00035 2.07471 R61 2.68654 -0.00021 0.00002 0.00241 0.00244 2.68897 R62 2.68083 0.00048 0.00002 0.00251 0.00253 2.68336 R63 3.82145 0.00084 0.00003 0.01834 0.01838 3.83982 R64 2.64928 -0.00019 0.00000 -0.00014 -0.00014 2.64914 R65 2.88576 -0.00032 0.00000 -0.00086 -0.00087 2.88489 R66 2.05531 -0.00013 0.00000 -0.00041 -0.00041 2.05491 R67 2.63224 0.00021 0.00000 -0.00053 -0.00053 2.63170 R68 2.05810 0.00001 0.00000 0.00004 0.00004 2.05814 R69 2.62755 -0.00007 0.00000 -0.00114 -0.00114 2.62641 R70 2.05801 -0.00008 0.00000 -0.00010 -0.00011 2.05790 R71 2.65382 0.00020 0.00000 0.00061 0.00061 2.65443 R72 2.88463 0.00032 0.00000 0.00080 0.00080 2.88543 R73 2.06001 -0.00020 -0.00001 -0.00170 -0.00171 2.05830 R74 2.91075 0.00019 0.00001 0.00054 0.00055 2.91130 R75 2.91504 0.00004 0.00000 0.00017 0.00017 2.91521 R76 2.06908 -0.00029 0.00000 -0.00025 -0.00026 2.06882 R77 2.07649 -0.00002 0.00000 -0.00009 -0.00009 2.07640 R78 2.07592 -0.00001 0.00000 -0.00001 -0.00001 2.07592 R79 2.07620 -0.00008 0.00000 -0.00023 -0.00023 2.07596 R80 2.07671 -0.00004 0.00000 -0.00010 -0.00010 2.07661 R81 2.07432 -0.00005 0.00000 -0.00033 -0.00033 2.07398 R82 2.07527 -0.00005 0.00000 -0.00085 -0.00085 2.07442 R83 2.07637 -0.00003 0.00000 0.00003 0.00003 2.07639 R84 2.07587 -0.00008 -0.00001 -0.00140 -0.00140 2.07447 R85 2.91377 0.00018 0.00000 -0.00004 -0.00004 2.91373 R86 2.07339 0.00011 0.00000 -0.00058 -0.00058 2.07282 R87 2.90673 0.00006 0.00000 -0.00022 -0.00022 2.90651 R88 2.07409 0.00007 0.00000 0.00017 0.00017 2.07427 R89 2.07561 0.00000 0.00000 0.00000 0.00000 2.07560 R90 2.07568 -0.00002 0.00000 -0.00012 -0.00012 2.07556 R91 2.65245 -0.00021 0.00000 0.00008 0.00007 2.65253 R92 2.87295 0.00052 0.00002 0.00169 0.00170 2.87466 R93 2.67674 0.00067 0.00000 0.00061 0.00061 2.67734 R94 2.05614 -0.00015 0.00000 -0.00067 -0.00067 2.05547 R95 2.62915 0.00057 0.00001 0.00067 0.00067 2.62982 R96 2.05794 -0.00001 0.00000 0.00003 0.00003 2.05797 R97 2.62870 0.00010 0.00001 -0.00021 -0.00020 2.62850 R98 2.05729 0.00000 0.00000 -0.00008 -0.00008 2.05721 R99 2.65155 -0.00008 0.00000 0.00025 0.00024 2.65179 R100 2.89064 -0.00010 -0.00001 -0.00091 -0.00091 2.88973 R101 2.68462 -0.00071 0.00000 -0.00042 -0.00041 2.68420 R102 2.06544 0.00027 -0.00001 -0.00228 -0.00229 2.06315 R103 2.91161 0.00002 0.00000 -0.00003 -0.00003 2.91158 R104 2.91278 0.00017 0.00000 0.00062 0.00063 2.91341 R105 2.06933 0.00009 0.00000 0.00014 0.00015 2.06948 R106 2.07705 -0.00006 0.00000 -0.00017 -0.00017 2.07688 R107 2.07618 0.00000 0.00000 -0.00015 -0.00015 2.07602 R108 2.07471 0.00000 0.00000 0.00005 0.00005 2.07477 R109 2.07644 -0.00002 0.00000 -0.00007 -0.00007 2.07637 R110 2.07531 0.00001 0.00000 0.00000 0.00000 2.07532 R111 2.07589 0.00104 0.00002 0.00334 0.00336 2.07925 R112 2.90793 -0.00026 0.00000 -0.00053 -0.00053 2.90740 R113 2.90175 0.00022 -0.00001 -0.00097 -0.00097 2.90078 R114 2.07329 0.00011 0.00000 0.00019 0.00019 2.07348 R115 2.07590 -0.00006 0.00000 -0.00030 -0.00030 2.07559 R116 2.07448 0.00004 0.00000 0.00000 0.00000 2.07448 R117 2.07263 -0.00006 0.00000 -0.00006 -0.00006 2.07256 R118 2.07587 0.00001 0.00000 -0.00012 -0.00012 2.07575 R119 2.07311 0.00000 0.00000 -0.00013 -0.00012 2.07298 R120 4.82558 -0.00137 -0.00012 -0.00165 -0.00177 4.82381 R121 3.81681 -0.00084 -0.00007 0.00376 0.00370 3.82050 R122 5.15079 -0.00006 -0.00009 0.01563 0.01554 5.16633 A1 2.09970 -0.00017 -0.00001 -0.00480 -0.00481 2.09489 A2 2.11511 -0.00286 0.00002 0.00121 0.00123 2.11634 A3 2.06828 0.00303 -0.00001 0.00363 0.00361 2.07190 A4 2.06875 0.00044 0.00000 0.00179 0.00179 2.07054 A5 2.16880 -0.00249 -0.00001 -0.00079 -0.00081 2.16799 A6 2.04564 0.00205 0.00001 -0.00099 -0.00098 2.04466 A7 2.07647 0.00027 0.00000 0.00059 0.00060 2.07707 A8 2.12070 -0.00024 0.00001 0.00067 0.00068 2.12137 A9 2.08596 -0.00003 -0.00001 -0.00126 -0.00127 2.08469 A10 2.09800 0.00005 0.00000 0.00054 0.00054 2.09854 A11 2.08618 -0.00009 0.00000 -0.00083 -0.00083 2.08535 A12 2.09900 0.00004 0.00000 0.00029 0.00029 2.09929 A13 2.08996 0.00006 0.00000 -0.00002 -0.00002 2.08994 A14 2.11600 -0.00006 0.00000 0.00019 0.00018 2.11619 A15 2.07721 0.00000 0.00000 -0.00017 -0.00016 2.07705 A16 2.07479 0.00012 0.00001 0.00300 0.00302 2.07781 A17 2.15199 -0.00055 -0.00004 -0.00191 -0.00195 2.15004 A18 2.05622 0.00043 0.00002 -0.00101 -0.00099 2.05522 A19 1.87751 -0.00031 0.00000 -0.00130 -0.00130 1.87621 A20 1.94149 0.00012 0.00001 0.00250 0.00251 1.94400 A21 1.95873 0.00017 0.00000 -0.00133 -0.00133 1.95740 A22 1.87705 0.00019 -0.00001 0.00074 0.00074 1.87779 A23 1.86269 0.00006 0.00000 0.00017 0.00017 1.86285 A24 1.94153 -0.00024 0.00000 -0.00082 -0.00081 1.94071 A25 1.93724 0.00005 0.00000 0.00128 0.00129 1.93852 A26 1.92654 -0.00005 0.00000 -0.00074 -0.00074 1.92579 A27 1.92186 -0.00003 0.00000 -0.00063 -0.00063 1.92123 A28 1.89646 -0.00002 0.00000 0.00039 0.00039 1.89685 A29 1.89068 0.00004 0.00000 -0.00014 -0.00014 1.89054 A30 1.88995 0.00002 0.00000 -0.00017 -0.00018 1.88978 A31 1.93636 0.00003 0.00000 0.00008 0.00008 1.93643 A32 1.91652 -0.00001 0.00000 0.00001 0.00001 1.91653 A33 1.94358 0.00000 0.00000 0.00001 0.00001 1.94359 A34 1.89555 -0.00001 0.00000 -0.00014 -0.00014 1.89541 A35 1.88891 -0.00001 0.00000 -0.00015 -0.00015 1.88876 A36 1.88137 0.00001 0.00000 0.00019 0.00019 1.88156 A37 1.88247 -0.00006 0.00001 -0.00039 -0.00038 1.88209 A38 1.97237 0.00039 0.00001 0.00266 0.00266 1.97503 A39 1.93376 -0.00029 0.00000 -0.00023 -0.00023 1.93353 A40 1.86716 -0.00023 -0.00002 -0.00243 -0.00245 1.86471 A41 1.87265 0.00007 0.00001 -0.00018 -0.00018 1.87248 A42 1.93078 0.00011 0.00000 0.00033 0.00033 1.93111 A43 1.93908 -0.00001 0.00000 -0.00033 -0.00033 1.93875 A44 1.91336 -0.00012 0.00000 -0.00082 -0.00083 1.91254 A45 1.94863 0.00026 0.00001 0.00189 0.00189 1.95053 A46 1.89360 0.00004 0.00000 0.00026 0.00026 1.89386 A47 1.88787 -0.00008 0.00000 -0.00016 -0.00016 1.88771 A48 1.87946 -0.00010 0.00000 -0.00087 -0.00088 1.87859 A49 1.93505 -0.00002 0.00000 0.00031 0.00032 1.93536 A50 1.93042 -0.00009 -0.00001 -0.00018 -0.00019 1.93023 A51 1.92700 -0.00005 0.00000 -0.00022 -0.00023 1.92678 A52 1.88615 0.00007 0.00000 -0.00036 -0.00036 1.88579 A53 1.89328 0.00005 0.00000 0.00015 0.00015 1.89343 A54 1.89063 0.00005 0.00000 0.00031 0.00032 1.89094 A55 2.10338 0.00004 -0.00001 -0.00305 -0.00310 2.10028 A56 2.09016 0.00103 -0.00004 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-1.07421 -0.00024 0.00001 0.00045 0.00046 -1.07375 D215 -3.10694 0.00003 0.00000 -0.00106 -0.00106 -3.10800 D216 1.15435 0.00015 0.00000 0.00121 0.00121 1.15557 D217 3.11279 -0.00020 0.00002 0.00190 0.00192 3.11471 D218 1.08006 0.00007 0.00001 0.00039 0.00039 1.08046 D219 -0.94183 0.00019 0.00001 0.00266 0.00267 -0.93916 D220 -0.90016 0.00006 -0.00001 0.00214 0.00213 -0.89803 D221 -2.99240 0.00007 -0.00001 0.00266 0.00265 -2.98975 D222 1.21509 0.00013 0.00000 0.00393 0.00393 1.21902 D223 -3.08462 0.00002 0.00002 0.00517 0.00519 -3.07943 D224 1.10633 0.00003 0.00002 0.00568 0.00571 1.11204 D225 -0.96936 0.00009 0.00003 0.00696 0.00699 -0.96237 D226 1.17588 -0.00006 0.00001 0.00544 0.00545 1.18133 D227 -0.91636 -0.00005 0.00002 0.00595 0.00597 -0.91039 D228 -2.99205 0.00001 0.00002 0.00723 0.00725 -2.98480 D229 0.01391 0.00005 -0.00003 0.00306 0.00303 0.01694 D230 -3.13618 0.00008 -0.00005 0.00452 0.00446 -3.13171 D231 3.12992 0.00010 0.00002 0.00268 0.00270 3.13261 D232 -0.02017 0.00014 0.00000 0.00414 0.00413 -0.01604 D233 -2.76786 0.00037 0.00018 0.04687 0.04705 -2.72081 D234 -0.72575 0.00045 0.00018 0.04733 0.04751 -0.67824 D235 1.49682 0.00025 0.00021 0.05147 0.05167 1.54849 D236 0.40036 0.00030 0.00013 0.04714 0.04726 0.44763 D237 2.44248 0.00038 0.00012 0.04760 0.04773 2.49020 D238 -1.61814 0.00018 0.00016 0.05174 0.05189 -1.56625 D239 -0.00561 -0.00019 0.00000 -0.00677 -0.00677 -0.01238 D240 -3.07799 -0.00001 -0.00001 0.00299 0.00295 -3.07504 D241 3.10890 -0.00010 0.00005 -0.00697 -0.00691 3.10199 D242 0.03652 0.00008 0.00004 0.00279 0.00281 0.03933 D243 -3.12647 -0.00004 0.00001 -0.00211 -0.00210 -3.12857 D244 0.02034 -0.00003 -0.00001 -0.00049 -0.00049 0.01985 D245 0.00660 0.00000 -0.00001 -0.00063 -0.00065 0.00596 D246 -3.12977 0.00001 -0.00002 0.00098 0.00096 -3.12881 D247 3.14009 -0.00003 0.00000 -0.00219 -0.00219 3.13790 D248 0.00567 -0.00003 0.00002 -0.00049 -0.00047 0.00520 D249 0.00373 -0.00002 -0.00001 -0.00058 -0.00059 0.00314 D250 -3.13069 -0.00002 0.00000 0.00113 0.00113 -3.12956 D251 3.11553 -0.00008 -0.00002 -0.00663 -0.00666 3.10887 D252 -0.03091 -0.00003 -0.00002 -0.00222 -0.00224 -0.03316 D253 -0.01895 -0.00009 -0.00001 -0.00494 -0.00495 -0.02391 D254 3.11779 -0.00003 -0.00001 -0.00053 -0.00054 3.11725 D255 -3.04678 -0.00001 0.00002 -0.00518 -0.00516 -3.05194 D256 1.17674 0.00002 0.00003 -0.00511 -0.00509 1.17166 D257 -1.00556 -0.00001 0.00001 -0.00644 -0.00643 -1.01199 D258 0.09995 -0.00008 0.00001 -0.00985 -0.00984 0.09012 D259 -1.95971 -0.00004 0.00002 -0.00979 -0.00977 -1.96947 D260 2.14118 -0.00007 0.00001 -0.01112 -0.01111 2.13007 D261 0.03047 0.00014 0.00001 0.00583 0.00584 0.03630 D262 3.10902 0.00004 0.00002 -0.00340 -0.00340 3.10562 D263 -3.11639 0.00021 0.00001 0.01061 0.01063 -3.10576 D264 -0.03784 0.00011 0.00002 0.00139 0.00139 -0.03645 D265 1.02666 0.00009 -0.00001 0.00157 0.00156 1.02821 D266 -1.07842 0.00007 -0.00001 0.00081 0.00079 -1.07763 D267 3.11973 0.00006 -0.00001 0.00073 0.00071 3.12044 D268 -1.04783 0.00003 0.00000 0.00086 0.00087 -1.04696 D269 3.13028 0.00002 0.00000 0.00010 0.00010 3.13039 D270 1.04524 0.00001 0.00000 0.00002 0.00002 1.04527 D271 -3.06960 -0.00007 0.00000 0.00184 0.00184 -3.06776 D272 1.10851 -0.00009 0.00000 0.00108 0.00107 1.10958 D273 -0.97653 -0.00010 0.00000 0.00100 0.00099 -0.97553 D274 -0.97931 0.00008 0.00001 -0.00043 -0.00042 -0.97973 D275 -3.07409 0.00010 0.00001 -0.00008 -0.00007 -3.07416 D276 1.12333 0.00007 0.00001 -0.00070 -0.00069 1.12264 D277 1.08801 -0.00001 -0.00001 -0.00123 -0.00123 1.08678 D278 -1.00677 0.00001 0.00000 -0.00088 -0.00088 -1.00765 D279 -3.09253 -0.00002 0.00000 -0.00150 -0.00151 -3.09404 D280 3.12134 -0.00010 -0.00001 -0.00260 -0.00261 3.11873 D281 1.02656 -0.00009 -0.00001 -0.00225 -0.00226 1.02430 D282 -1.05920 -0.00011 -0.00001 -0.00288 -0.00288 -1.06209 D283 -0.90008 -0.00001 0.00001 0.00393 0.00395 -0.89613 D284 -2.99325 -0.00001 0.00002 0.00397 0.00399 -2.98926 D285 1.21028 0.00010 0.00002 0.00547 0.00550 1.21577 D286 1.15061 0.00002 0.00002 0.00438 0.00439 1.15500 D287 -0.94256 0.00002 0.00002 0.00442 0.00444 -0.93813 D288 -3.02222 0.00013 0.00003 0.00592 0.00594 -3.01628 D289 -3.11533 -0.00004 -0.00002 0.00138 0.00136 -3.11397 D290 1.07468 -0.00004 -0.00002 0.00143 0.00140 1.07608 D291 -1.00498 0.00007 -0.00001 0.00292 0.00291 -1.00207 D292 1.03021 -0.00026 -0.00008 -0.01066 -0.01073 1.01948 D293 -1.06336 -0.00029 -0.00007 -0.00949 -0.00956 -1.07292 D294 3.12415 -0.00025 -0.00008 -0.01037 -0.01045 3.11370 D295 -0.99201 -0.00011 -0.00006 -0.00621 -0.00627 -0.99829 D296 -3.08558 -0.00013 -0.00005 -0.00504 -0.00510 -3.09068 D297 1.10193 -0.00009 -0.00006 -0.00593 -0.00599 1.09594 D298 -3.00374 0.00019 -0.00003 -0.00330 -0.00333 -3.00707 D299 1.18588 0.00016 -0.00003 -0.00213 -0.00216 1.18372 D300 -0.90979 0.00021 -0.00003 -0.00302 -0.00305 -0.91285 D301 -3.07204 0.00202 0.00004 -0.00693 -0.00691 -3.07896 D302 -0.12461 0.00061 0.00030 -0.02893 -0.02860 -0.15321 D303 -2.08939 0.00015 0.00007 -0.01102 -0.01094 -2.10033 D304 1.11898 0.00028 0.00005 -0.00143 -0.00136 1.11762 D305 -0.44744 0.00026 0.00025 -0.01054 -0.01030 -0.45774 D306 2.76093 0.00039 0.00024 -0.00095 -0.00072 2.76021 D307 -2.68889 0.00111 0.00009 0.01897 0.01906 -2.66982 D308 1.87764 -0.00179 -0.00011 0.01069 0.01057 1.88821 Item Value Threshold Converged? Maximum Force 0.004971 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.296970 0.001800 NO RMS Displacement 0.046665 0.001200 NO Predicted change in Energy=-4.610562D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 03:46:35 2017, MaxMem= 2147483648 cpu: 6.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.57D-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 6 0 -3.645151 -0.348478 -1.076165 2 6 0 -3.988429 -1.716669 -1.254905 3 6 0 -5.260915 -2.030717 -1.755734 4 1 0 -5.528866 -3.075890 -1.898075 5 6 0 -6.188529 -1.039072 -2.060453 6 1 0 -7.174203 -1.307430 -2.437921 7 6 0 -5.846607 0.298057 -1.878747 8 1 0 -6.569456 1.077049 -2.113936 9 6 0 -4.581255 0.666647 -1.401350 10 6 0 -4.290026 2.152591 -1.237978 11 1 0 -3.229387 2.254478 -0.986696 12 6 0 -5.103414 2.760311 -0.079374 13 1 0 -4.880535 2.254475 0.865818 14 1 0 -6.180209 2.671524 -0.280798 15 1 0 -4.860809 3.825562 0.033569 16 6 0 -4.513129 2.935236 -2.545476 17 1 0 -3.918657 2.509311 -3.364187 18 1 0 -4.217384 3.984241 -2.406595 19 1 0 -5.569758 2.921007 -2.844888 20 6 0 -3.057456 -2.884155 -0.936235 21 1 0 -2.205678 -2.489690 -0.372882 22 6 0 -3.716466 -3.961203 -0.053118 23 1 0 -4.120816 -3.523581 0.866674 24 1 0 -2.970716 -4.720026 0.220239 25 1 0 -4.534651 -4.472551 -0.577204 26 6 0 -2.501067 -3.508327 -2.229786 27 1 0 -1.975939 -2.756169 -2.832950 28 1 0 -3.314913 -3.925333 -2.838794 29 1 0 -1.796635 -4.318447 -1.992175 30 6 0 -2.325284 1.096409 1.358628 31 6 0 -1.847394 2.409832 1.604978 32 6 0 -2.343469 3.102731 2.719830 33 1 0 -2.001019 4.119479 2.899308 34 6 0 -3.259476 2.524608 3.591987 35 1 0 -3.636788 3.085913 4.445454 36 6 0 -3.673695 1.215534 3.373282 37 1 0 -4.366872 0.746618 4.068788 38 6 0 -3.215964 0.473237 2.273923 39 6 0 -0.828793 3.145817 0.735825 40 1 0 -0.482654 2.466143 -0.050635 41 6 0 0.407257 3.564992 1.558555 42 1 0 0.880491 2.693675 2.026095 43 1 0 0.134541 4.284661 2.341550 44 1 0 1.143010 4.044966 0.902656 45 6 0 -1.452172 4.383587 0.056326 46 1 0 -2.309262 4.117080 -0.570662 47 1 0 -0.704830 4.880109 -0.576231 48 1 0 -1.793577 5.103877 0.811988 49 6 0 -3.718720 -0.963813 2.164263 50 1 0 -3.202982 -1.447655 1.331504 51 6 0 -5.235079 -1.009505 1.889564 52 1 0 -5.493027 -0.486740 0.964393 53 1 0 -5.779874 -0.541878 2.721160 54 1 0 -5.573766 -2.050328 1.802804 55 6 0 -3.388638 -1.779728 3.432194 56 1 0 -2.322469 -1.724323 3.675861 57 1 0 -3.657572 -2.833320 3.276094 58 1 0 -3.959060 -1.413032 4.295622 59 6 0 3.291746 0.528471 -1.169340 60 6 0 3.730084 1.830519 -1.539882 61 6 0 4.781410 1.968467 -2.456894 62 1 0 5.117634 2.961262 -2.746326 63 6 0 5.413372 0.853675 -3.002144 64 1 0 6.236991 0.977868 -3.703863 65 6 0 4.977951 -0.417794 -2.647998 66 1 0 5.467433 -1.291160 -3.076422 67 6 0 3.915399 -0.607842 -1.749141 68 6 0 3.522666 -2.056035 -1.466426 69 1 0 2.643284 -2.059696 -0.823741 70 6 0 4.631375 -2.802313 -0.700096 71 1 0 4.845101 -2.306449 0.252253 72 1 0 5.554338 -2.838132 -1.295225 73 1 0 4.317339 -3.833820 -0.490011 74 6 0 3.149851 -2.808814 -2.760315 75 1 0 2.360175 -2.282239 -3.313441 76 1 0 2.791021 -3.818855 -2.518192 77 1 0 4.017655 -2.907270 -3.424950 78 6 0 1.816277 3.424892 -1.863760 79 1 0 1.100752 2.592407 -1.868135 80 1 0 2.117455 3.625496 -2.901242 81 1 0 1.303459 4.312862 -1.471830 82 6 0 3.051428 3.088717 -1.004232 83 1 0 2.686274 2.865325 0.005678 84 6 0 3.971670 4.314746 -0.879179 85 1 0 4.885041 4.069256 -0.322104 86 1 0 3.440851 5.114791 -0.345738 87 1 0 4.262828 4.712699 -1.860615 88 6 0 2.175400 -2.201017 1.782768 89 6 0 2.848047 -3.009675 2.712213 90 1 0 2.432692 -3.980783 2.972088 91 6 0 4.039521 -2.596733 3.300883 92 1 0 4.554893 -3.241691 4.011098 93 6 0 4.559209 -1.347734 2.977398 94 1 0 5.488982 -1.015707 3.436089 95 6 0 3.907177 -0.492096 2.076342 96 6 0 4.557069 0.871432 1.837980 97 1 0 3.903906 1.463736 1.194147 98 6 0 5.908925 0.730759 1.112321 99 1 0 5.783227 0.229893 0.146596 100 1 0 6.615033 0.149749 1.722006 101 1 0 6.346195 1.722476 0.932936 102 6 0 4.706052 1.667784 3.149659 103 1 0 3.735027 1.783532 3.648797 104 1 0 5.111169 2.666518 2.935893 105 1 0 5.391096 1.167661 3.847267 106 6 0 0.872101 -2.722671 1.196809 107 1 0 0.733931 -2.216190 0.229843 108 6 0 0.859538 -4.229930 0.888455 109 1 0 1.730446 -4.513883 0.284454 110 1 0 -0.052552 -4.481771 0.330732 111 1 0 0.864321 -4.834821 1.804519 112 6 0 -0.318960 -2.313432 2.074419 113 1 0 -0.373052 -1.222364 2.171956 114 1 0 -0.213557 -2.747193 3.078066 115 1 0 -1.263338 -2.663734 1.639914 116 33 0 -1.875627 0.182807 -0.355308 117 33 0 1.816007 0.401553 0.221666 118 6 0 2.709500 -0.931235 1.451590 119 50 0 0.143762 -0.735556 -1.618120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0728558 0.0391504 0.0366343 Leave Link 202 at Thu Oct 12 03:46:36 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9450.7789492714 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= -0.3411114489 Hartrees. Nuclear repulsion after empirical dispersion term = 9450.4378378225 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 03:46:36 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132511 LenP2D= 275933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.92D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.69D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8682039559 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1485 1485 1485 1486 1486 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 03:52:00 2017, MaxMem= 2147483648 cpu: 2585.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 03:52:01 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000797 -0.000735 0.002151 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78517129031 Leave Link 401 at Thu Oct 12 03:52:27 2017, MaxMem= 2147483648 cpu: 210.5 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64018689549 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64018689549 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.440 Goal= None Shift= 0.000 GapD= 0.440 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.08D-05 MaxDP=5.12D-03 OVMax= 1.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.08D-05 CP: 1.00D+00 E= -6346.64644234789 Delta-E= -0.006255452392 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64644234789 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.371D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.371D-01 0.963D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.81D-05 MaxDP=7.73D-03 DE=-6.26D-03 OVMax= 1.91D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.60D-05 CP: 9.99D-01 8.33D-01 E= -6346.64551456001 Delta-E= 0.000927787873 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64644234789 IErMin= 2 ErrMin= 1.43D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: 0.861D-03 0.730D+00 0.270D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: 0.286D-03 0.785D+00 0.215D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=5.54D-03 DE= 9.28D-04 OVMax= 1.49D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.00D-01 5.34D-01 E= -6346.64654275913 Delta-E= -0.001028199114 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64654275913 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.174D-02 0.516D+00 0.139D+00 0.347D+00 Coeff-En: 0.000D+00 0.290D+00 0.000D+00 0.710D+00 Coeff: -0.174D-02 0.515D+00 0.139D+00 0.347D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.16D-03 DE=-1.03D-03 OVMax= 2.84D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 9.31D-01 3.85D-01 4.31D-01 E= -6346.64659146514 Delta-E= -0.000048706015 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64659146514 IErMin= 5 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.291D+00 0.650D-01 0.286D+00 0.359D+00 Coeff: -0.130D-02 0.291D+00 0.650D-01 0.286D+00 0.359D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=5.47D-04 DE=-4.87D-05 OVMax= 1.46D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64827460735 Delta-E= -0.001683142207 Rises=F Damp=F DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64827460735 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-06 BMatP= 8.92D-06 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 RMSDP=2.63D-06 MaxDP=5.47D-04 DE=-1.68D-03 OVMax= 1.82D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -6346.64827601137 Delta-E= -0.000001404020 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64827601137 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-06 BMatP= 8.92D-06 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= 0.067 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=9.83D-04 DE=-1.40D-06 OVMax= 2.78D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 9.87D-01 E= -6346.64826567274 Delta-E= 0.000010338636 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64827601137 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-01 0.583D+00 0.377D+00 Coeff: 0.406D-01 0.583D+00 0.377D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=9.21D-04 DE= 1.03D-05 OVMax= 2.44D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.01D+00 3.81D-01 E= -6346.64828136160 Delta-E= -0.000015688867 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64828136160 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 6.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.427D+00 0.308D+00 0.268D+00 Coeff: -0.349D-02 0.427D+00 0.308D+00 0.268D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.07D-04 DE=-1.57D-05 OVMax= 8.79D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.01D+00 4.67D-01 4.41D-01 E= -6346.64828387984 Delta-E= -0.000002518236 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64828387984 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02 0.269D+00 0.197D+00 0.201D+00 0.339D+00 Coeff: -0.663D-02 0.269D+00 0.197D+00 0.201D+00 0.339D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=6.00D-05 DE=-2.52D-06 OVMax= 1.76D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.01D+00 4.48D-01 4.17D-01 6.19D-01 E= -6346.64828400124 Delta-E= -0.000000121405 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64828400124 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.112D+00 0.825D-01 0.899D-01 0.219D+00 0.500D+00 Coeff: -0.337D-02 0.112D+00 0.825D-01 0.899D-01 0.219D+00 0.500D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.78D-05 DE=-1.21D-07 OVMax= 3.16D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 1.00D+00 1.01D+00 4.44D-01 3.94D-01 6.01D-01 CP: 7.02D-01 E= -6346.64828400564 Delta-E= -0.000000004400 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64828400564 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 5.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.469D-01 0.343D-01 0.391D-01 0.113D+00 0.368D+00 Coeff-Com: 0.401D+00 Coeff: -0.158D-02 0.469D-01 0.343D-01 0.391D-01 0.113D+00 0.368D+00 Coeff: 0.401D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=3.64D-06 DE=-4.40D-09 OVMax= 1.62D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.01D+00 4.45D-01 4.02D-01 5.97D-01 CP: 6.67D-01 7.81D-01 E= -6346.64828400693 Delta-E= -0.000000001290 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64828400693 IErMin= 8 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-03 0.156D-01 0.114D-01 0.139D-01 0.473D-01 0.190D+00 Coeff-Com: 0.313D+00 0.410D+00 Coeff: -0.607D-03 0.156D-01 0.114D-01 0.139D-01 0.473D-01 0.190D+00 Coeff: 0.313D+00 0.410D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.10D-06 DE=-1.29D-09 OVMax= 5.35D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.01D+00 4.45D-01 4.02D-01 5.99D-01 CP: 6.75D-01 7.99D-01 6.92D-01 E= -6346.64828400796 Delta-E= -0.000000001030 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64828400796 IErMin= 9 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.318D-02 0.236D-02 0.325D-02 0.138D-01 0.666D-01 Coeff-Com: 0.142D+00 0.263D+00 0.506D+00 Coeff: -0.163D-03 0.318D-02 0.236D-02 0.325D-02 0.138D-01 0.666D-01 Coeff: 0.142D+00 0.263D+00 0.506D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=9.04D-07 DE=-1.03D-09 OVMax= 1.63D-06 SCF Done: E(RB97D) = -6346.64828401 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0026 KE= 6.329914749475D+03 PE=-3.394269753226D+04 EE= 1.181569666095D+04 Leave Link 502 at Thu Oct 12 03:59:27 2017, MaxMem= 2147483648 cpu: 3299.3 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132511 LenP2D= 275933. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 03:59:31 2017, MaxMem= 2147483648 cpu: 31.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 03:59:31 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 04:00:38 2017, MaxMem= 2147483648 cpu: 530.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.63048308D-01-2.12832157D-01 1.22168017D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538287 -0.001426878 0.000237762 2 6 -0.000250386 0.000198932 0.000478791 3 6 0.000430816 0.000148356 0.000064736 4 1 0.000082437 0.000000883 -0.000066636 5 6 -0.000182502 0.000114957 -0.000109757 6 1 0.000004097 -0.000029246 0.000037053 7 6 -0.000011411 -0.000122399 0.000229402 8 1 0.000065525 0.000153052 -0.000016704 9 6 0.000128716 -0.000299039 0.000664662 10 6 0.000241112 0.000137852 0.000322455 11 1 0.000538660 0.000496796 0.000260001 12 6 0.000005505 0.000119574 -0.000324721 13 1 0.000240075 -0.000378770 0.000411616 14 1 -0.000022565 0.000034356 0.000112091 15 1 -0.000039336 0.000066924 0.000017774 16 6 0.000105501 0.000096288 -0.000134848 17 1 -0.000003080 -0.000007026 0.000037347 18 1 0.000001172 0.000028195 -0.000046700 19 1 0.000000931 -0.000092932 0.000020341 20 6 0.000433474 0.000721611 0.000182670 21 1 0.000469408 0.000424624 0.000321393 22 6 -0.000035840 -0.000047830 0.000043752 23 1 -0.000113398 0.000072960 0.000199164 24 1 0.000053578 -0.000008778 0.000002608 25 1 0.000009675 -0.000007215 0.000018584 26 6 0.000154385 0.000098173 -0.000263983 27 1 0.000008213 0.000049180 0.000041816 28 1 -0.000080034 -0.000050948 0.000087062 29 1 -0.000007351 -0.000018214 0.000018453 30 6 0.000578229 -0.000652156 0.000611752 31 6 -0.000448920 0.000384688 0.000014928 32 6 0.000211808 0.000055159 -0.000207419 33 1 0.000454989 0.000184887 -0.000112322 34 6 0.000101523 0.000256304 0.000156381 35 1 0.000021128 0.000024161 -0.000052097 36 6 -0.000132243 -0.000305763 -0.000373683 37 1 -0.000097365 -0.000123850 -0.000034552 38 6 -0.000053216 0.000403353 0.000149438 39 6 -0.000298700 -0.000364500 -0.000577633 40 1 -0.000112237 -0.000004403 -0.000142978 41 6 -0.000222612 -0.000243787 0.000393528 42 1 -0.000105636 0.000281692 -0.000025504 43 1 -0.000478052 0.000051839 0.000298160 44 1 -0.000091031 0.000192352 -0.000153252 45 6 0.000254823 -0.000204249 0.000320056 46 1 -0.000565033 -0.000624824 -0.000240415 47 1 0.000143861 0.000133609 -0.000016010 48 1 0.000112743 0.000032847 0.000021120 49 6 0.000102031 0.000180588 -0.000662297 50 1 0.000258711 -0.000052231 -0.000878551 51 6 0.000338814 -0.000123117 -0.000025374 52 1 0.000291470 0.000493959 -0.000966588 53 1 -0.000124217 -0.000073598 -0.000136288 54 1 0.000021251 -0.000121318 -0.000048506 55 6 0.000187674 0.000280021 0.000335594 56 1 -0.000405761 0.000150651 0.000067234 57 1 -0.000031813 -0.000079732 -0.000151868 58 1 -0.000074153 0.000080394 -0.000013184 59 6 -0.000002894 -0.000032741 0.000122463 60 6 0.000017460 0.000114153 0.000040807 61 6 -0.000375069 0.000057408 0.000182090 62 1 -0.000031569 0.000041426 0.000163308 63 6 0.000106087 -0.000309357 -0.000184185 64 1 0.000064274 -0.000011323 0.000090736 65 6 0.000197686 0.000127825 -0.000097366 66 1 -0.000083718 0.000090670 -0.000011756 67 6 0.000073463 0.000283918 0.000589557 68 6 0.000036770 0.000395615 -0.000030726 69 1 -0.001109887 0.000188778 0.000957619 70 6 0.000064521 -0.000097124 0.000241005 71 1 -0.000005159 0.000075211 0.000166612 72 1 -0.000031081 -0.000008428 0.000023913 73 1 0.000003248 -0.000045290 -0.000002082 74 6 -0.000311155 0.000036713 -0.000085794 75 1 0.000066328 0.000022734 0.000119592 76 1 0.000041610 -0.000007668 0.000068484 77 1 0.000024588 -0.000171893 0.000022484 78 6 -0.000136060 -0.000119542 -0.000200117 79 1 -0.000118462 -0.000104546 -0.000045503 80 1 -0.000017684 -0.000096827 0.000050974 81 1 -0.000155967 0.000315197 0.000170232 82 6 0.000014745 -0.000211318 0.000065693 83 1 0.000365364 -0.000591227 0.000228860 84 6 -0.000060292 0.000119221 0.000182525 85 1 0.000038314 0.000070381 -0.000020441 86 1 0.000022308 -0.000018728 0.000038514 87 1 -0.000045154 -0.000047271 -0.000120413 88 6 -0.000113684 -0.001410334 -0.000357870 89 6 -0.000201493 -0.000123012 -0.000835202 90 1 0.000029769 -0.000072515 -0.000072610 91 6 0.000164709 0.000335094 0.000016444 92 1 -0.000014925 -0.000030146 -0.000065107 93 6 -0.000037584 -0.000138952 -0.000009452 94 1 0.000038334 0.000073480 -0.000006036 95 6 0.000127409 -0.000081815 0.000313547 96 6 -0.000124198 -0.000189233 -0.000225913 97 1 -0.000657686 0.000448819 -0.000976812 98 6 -0.000052419 0.000153431 0.000157873 99 1 -0.000151347 -0.000179470 -0.000191827 100 1 0.000047121 -0.000015149 -0.000097114 101 1 0.000035190 0.000044730 0.000013765 102 6 0.000018617 -0.000066533 0.000211643 103 1 0.000009939 -0.000012635 -0.000035901 104 1 -0.000004415 0.000012029 -0.000019023 105 1 -0.000007117 -0.000066974 -0.000013399 106 6 0.000370510 -0.000351691 0.000783638 107 1 0.000445782 -0.000313027 -0.000790268 108 6 -0.000249771 0.000372840 0.000285205 109 1 -0.000016461 -0.000187675 0.000019363 110 1 -0.000042494 0.000156540 0.000011090 111 1 -0.000139955 0.000055640 0.000180141 112 6 0.000467625 -0.000115343 -0.000224810 113 1 -0.000436091 -0.000147249 0.000274050 114 1 0.000071760 -0.000158980 -0.000068087 115 1 0.000164576 0.000153349 0.000071398 116 33 -0.001838511 -0.000345220 -0.001003164 117 33 0.002942574 -0.001576402 -0.001694490 118 6 -0.000509626 0.001606083 -0.000409218 119 50 -0.000515910 0.001417935 0.001635206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942574 RMS 0.000386383 Leave Link 716 at Thu Oct 12 04:00:38 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 0.009743210 RMS 0.000951716 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 = .95172D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 13 10 14 15 17 16 18 19 DE= 1.08D-04 DEPred=-4.61D-04 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.84D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -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 --- 0.00230 0.00231 0.00232 0.00236 0.00246 Eigenvalues --- 0.00257 0.00293 0.00354 0.00385 0.00411 Eigenvalues --- 0.00430 0.00449 0.00488 0.00522 0.00574 Eigenvalues --- 0.01100 0.01108 0.01164 0.01188 0.01258 Eigenvalues --- 0.01277 0.01284 0.01300 0.01324 0.01350 Eigenvalues --- 0.01413 0.01569 0.01720 0.01789 0.01816 Eigenvalues --- 0.01939 0.01988 0.02040 0.02064 0.02118 Eigenvalues --- 0.02120 0.02123 0.02129 0.02134 0.02136 Eigenvalues --- 0.02139 0.02143 0.02155 0.02158 0.02164 Eigenvalues --- 0.02172 0.02184 0.02189 0.02202 0.02206 Eigenvalues --- 0.02470 0.02579 0.03053 0.03471 0.03552 Eigenvalues --- 0.03602 0.03648 0.03675 0.03737 0.03969 Eigenvalues --- 0.04093 0.04669 0.04819 0.04840 0.04849 Eigenvalues --- 0.04870 0.04887 0.04910 0.04914 0.04958 Eigenvalues --- 0.05230 0.05340 0.05348 0.05370 0.05374 Eigenvalues --- 0.05390 0.05394 0.05408 0.05412 0.05413 Eigenvalues --- 0.05420 0.05458 0.05465 0.05469 0.05474 Eigenvalues --- 0.05482 0.05490 0.05522 0.05525 0.05532 Eigenvalues --- 0.05533 0.05554 0.05557 0.05563 0.05567 Eigenvalues --- 0.05573 0.05574 0.05575 0.05581 0.05590 Eigenvalues --- 0.05596 0.05602 0.05608 0.05612 0.05617 Eigenvalues --- 0.05642 0.05653 0.05685 0.05807 0.05821 Eigenvalues --- 0.07078 0.09123 0.09693 0.11271 0.11811 Eigenvalues --- 0.13923 0.14093 0.14410 0.14624 0.15456 Eigenvalues --- 0.15890 0.15972 0.15974 0.15991 0.15997 Eigenvalues --- 0.15998 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 0.16001 Eigenvalues --- 0.16003 0.16005 0.16012 0.16025 0.16030 Eigenvalues --- 0.16058 0.16083 0.16119 0.16235 0.16353 Eigenvalues --- 0.16638 0.16829 0.16906 0.16989 0.17056 Eigenvalues --- 0.17284 0.17679 0.17862 0.18309 0.18340 Eigenvalues --- 0.18392 0.18468 0.18647 0.18956 0.20276 Eigenvalues --- 0.20631 0.21383 0.22089 0.22133 0.22146 Eigenvalues --- 0.22195 0.23356 0.23432 0.23460 0.23498 Eigenvalues --- 0.23871 0.24062 0.24696 0.24776 0.24840 Eigenvalues --- 0.24884 0.24927 0.24953 0.24968 0.25369 Eigenvalues --- 0.26045 0.26669 0.27848 0.28194 0.28201 Eigenvalues --- 0.28288 0.28299 0.28323 0.28364 0.28366 Eigenvalues --- 0.28393 0.28410 0.28451 0.28462 0.28476 Eigenvalues --- 0.28483 0.28589 0.28645 0.29061 0.29528 Eigenvalues --- 0.29661 0.29709 0.29836 0.29994 0.30290 Eigenvalues --- 0.30667 0.31918 0.32674 0.33366 0.33466 Eigenvalues --- 0.33726 0.33757 0.33774 0.33787 0.33796 Eigenvalues --- 0.33798 0.33810 0.33812 0.33823 0.33824 Eigenvalues --- 0.33825 0.33827 0.33831 0.33836 0.33837 Eigenvalues --- 0.33843 0.33849 0.33850 0.33851 0.33862 Eigenvalues --- 0.33866 0.33866 0.33881 0.33886 0.33893 Eigenvalues --- 0.33900 0.33903 0.33913 0.33926 0.33933 Eigenvalues --- 0.33934 0.33944 0.33945 0.33951 0.33957 Eigenvalues --- 0.33978 0.33998 0.34032 0.34070 0.34092 Eigenvalues --- 0.34105 0.34140 0.34170 0.34175 0.34202 Eigenvalues --- 0.34239 0.34259 0.34278 0.34310 0.34444 Eigenvalues --- 0.34461 0.34500 0.34909 0.34926 0.34939 Eigenvalues --- 0.34942 0.34942 0.34983 0.34992 0.35016 Eigenvalues --- 0.35029 0.35036 0.35039 0.35070 0.35181 Eigenvalues --- 0.35547 0.36946 0.37617 0.39536 0.39764 Eigenvalues --- 0.40383 0.40572 0.40922 0.41262 0.42825 Eigenvalues --- 0.43110 0.43304 0.43617 0.44199 0.45240 Eigenvalues --- 0.45349 0.45363 0.45447 0.45526 0.45579 Eigenvalues --- 0.45626 0.45771 0.46686 0.46689 0.46801 Eigenvalues --- 0.46896 0.47703 0.60599 0.75531 0.83532 Eigenvalues --- 2.09737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.02486252D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1320144892D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.43307 0.56693 Iteration 1 RMS(Cart)= 0.05842051 RMS(Int)= 0.00042116 Iteration 2 RMS(Cart)= 0.00162752 RMS(Int)= 0.00008473 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008473 ITry= 1 IFail=0 DXMaxC= 2.59D-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 2.68696 -0.00267 -0.00228 0.00019 -0.00209 2.68487 R2 2.68082 -0.00163 -0.00094 -0.00048 -0.00142 2.67941 R3 3.74772 -0.00272 -0.01080 0.00839 -0.00241 3.74531 R4 2.65147 -0.00038 -0.00005 -0.00005 -0.00010 2.65136 R5 2.88534 -0.00027 -0.00100 0.00167 0.00067 2.88601 R6 2.05663 -0.00001 0.00024 -0.00067 -0.00042 2.05621 R7 2.62983 0.00080 -0.00001 0.00108 0.00106 2.63090 R8 2.05802 -0.00001 -0.00003 0.00006 0.00002 2.05805 R9 2.63062 0.00068 0.00030 0.00024 0.00054 2.63116 R10 2.05681 0.00007 0.00011 -0.00016 -0.00005 2.05676 R11 2.64891 -0.00005 0.00013 -0.00029 -0.00016 2.64875 R12 2.87806 0.00078 0.00066 0.00074 0.00140 2.87946 R13 2.06878 0.00063 0.00088 -0.00032 0.00056 2.06934 R14 2.91121 0.00000 0.00003 0.00003 0.00006 2.91127 R15 2.91034 0.00011 -0.00019 0.00073 0.00054 2.91087 R16 2.06917 0.00058 0.00018 0.00037 0.00055 2.06972 R17 2.07693 0.00000 0.00006 -0.00013 -0.00007 2.07686 R18 2.07558 0.00006 0.00007 -0.00007 0.00001 2.07559 R19 2.07448 -0.00003 0.00000 -0.00006 -0.00006 2.07442 R20 2.07626 0.00002 -0.00004 0.00011 0.00007 2.07633 R21 2.07553 -0.00001 0.00006 -0.00013 -0.00007 2.07546 R22 2.06879 0.00068 -0.00018 0.00164 0.00147 2.07026 R23 2.91179 0.00017 0.00002 0.00036 0.00038 2.91216 R24 2.91069 0.00010 -0.00021 0.00082 0.00060 2.91129 R25 2.07098 0.00024 -0.00011 0.00080 0.00069 2.07167 R26 2.07584 0.00004 0.00006 -0.00005 0.00002 2.07586 R27 2.07489 -0.00001 0.00033 -0.00081 -0.00049 2.07440 R28 2.07466 0.00002 0.00022 -0.00042 -0.00020 2.07446 R29 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0.00223 -0.01136 -0.00913 1.02040 D194 -1.07566 -0.00023 0.00279 -0.01270 -0.00991 -1.08556 D195 3.12060 -0.00023 0.00287 -0.01257 -0.00971 3.11089 D196 -1.03795 0.00011 0.00248 -0.01083 -0.00835 -1.04630 D197 3.14005 0.00010 0.00304 -0.01217 -0.00913 3.13092 D198 1.05312 0.00010 0.00311 -0.01205 -0.00893 1.04419 D199 -3.07101 0.00016 0.00234 -0.00989 -0.00755 -3.07856 D200 1.10699 0.00015 0.00290 -0.01123 -0.00833 1.09866 D201 -0.97993 0.00015 0.00297 -0.01111 -0.00814 -0.98807 D202 -0.95984 0.00008 -0.00321 0.01668 0.01347 -0.94637 D203 -3.05822 0.00011 -0.00233 0.01492 0.01259 -3.04563 D204 1.13768 0.00017 -0.00265 0.01607 0.01342 1.15110 D205 1.11753 -0.00002 -0.00499 0.01914 0.01414 1.13167 D206 -0.98084 0.00000 -0.00412 0.01738 0.01326 -0.96758 D207 -3.06813 0.00006 -0.00444 0.01853 0.01409 -3.05404 D208 -3.14052 -0.00009 -0.00305 0.01464 0.01159 -3.12893 D209 1.04429 -0.00006 -0.00218 0.01289 0.01071 1.05500 D210 -1.04300 0.00000 -0.00249 0.01403 0.01154 -1.03146 D211 1.02071 -0.00021 -0.00124 0.00634 0.00510 1.02581 D212 -1.01354 0.00016 -0.00038 0.00545 0.00508 -1.00846 D213 -3.03316 0.00006 -0.00167 0.00765 0.00598 -3.02718 D214 -1.07375 -0.00018 -0.00026 0.00469 0.00443 -1.06932 D215 -3.10800 0.00018 0.00060 0.00380 0.00441 -3.10360 D216 1.15557 0.00008 -0.00069 0.00599 0.00531 1.16087 D217 3.11471 -0.00020 -0.00109 0.00642 0.00533 3.12004 D218 1.08046 0.00017 -0.00022 0.00553 0.00531 1.08576 D219 -0.93916 0.00007 -0.00151 0.00772 0.00620 -0.93295 D220 -0.89803 0.00023 -0.00121 0.01002 0.00881 -0.88922 D221 -2.98975 0.00020 -0.00150 0.01042 0.00892 -2.98083 D222 1.21902 0.00022 -0.00223 0.01203 0.00980 1.22882 D223 -3.07943 -0.00002 -0.00294 0.01375 0.01080 -3.06862 D224 1.11204 -0.00005 -0.00324 0.01415 0.01091 1.12295 D225 -0.96237 -0.00003 -0.00396 0.01576 0.01179 -0.95058 D226 1.18133 -0.00012 -0.00309 0.01302 0.00993 1.19126 D227 -0.91039 -0.00015 -0.00338 0.01342 0.01003 -0.90036 D228 -2.98480 -0.00013 -0.00411 0.01502 0.01092 -2.97389 D229 0.01694 -0.00003 -0.00172 0.00520 0.00348 0.02043 D230 -3.13171 -0.00006 -0.00253 0.00687 0.00434 -3.12737 D231 3.13261 0.00005 -0.00153 0.00355 0.00202 3.13463 D232 -0.01604 0.00001 -0.00234 0.00522 0.00288 -0.01316 D233 -2.72081 0.00046 -0.02667 0.08612 0.05945 -2.66137 D234 -0.67824 0.00063 -0.02694 0.08623 0.05930 -0.61894 D235 1.54849 -0.00015 -0.02930 0.08826 0.05896 1.60746 D236 0.44763 0.00041 -0.02680 0.08771 0.06091 0.50854 D237 2.49020 0.00058 -0.02706 0.08782 0.06076 2.55096 D238 -1.56625 -0.00020 -0.02942 0.08984 0.06043 -1.50583 D239 -0.01238 0.00018 0.00384 -0.00591 -0.00207 -0.01445 D240 -3.07504 -0.00040 -0.00167 -0.00918 -0.01085 -3.08589 D241 3.10199 0.00023 0.00392 -0.00738 -0.00346 3.09853 D242 0.03933 -0.00035 -0.00159 -0.01066 -0.01224 0.02708 D243 -3.12857 0.00002 0.00119 -0.00207 -0.00089 -3.12946 D244 0.01985 -0.00012 0.00028 -0.00221 -0.00193 0.01791 D245 0.00596 -0.00001 0.00037 -0.00039 -0.00002 0.00593 D246 -3.12881 -0.00015 -0.00054 -0.00052 -0.00107 -3.12988 D247 3.13790 0.00017 0.00124 0.00004 0.00129 3.13919 D248 0.00520 0.00003 0.00027 -0.00010 0.00017 0.00537 D249 0.00314 0.00003 0.00033 -0.00009 0.00024 0.00338 D250 -3.12956 -0.00011 -0.00064 -0.00023 -0.00088 -3.13044 D251 3.10887 0.00033 0.00377 -0.00222 0.00156 3.11043 D252 -0.03316 0.00016 0.00127 -0.00069 0.00059 -0.03257 D253 -0.02391 0.00019 0.00281 -0.00236 0.00045 -0.02346 D254 3.11725 0.00002 0.00031 -0.00082 -0.00052 3.11673 D255 -3.05194 -0.00013 0.00292 -0.00973 -0.00681 -3.05875 D256 1.17166 0.00012 0.00288 -0.00769 -0.00480 1.16685 D257 -1.01199 -0.00002 0.00365 -0.01009 -0.00645 -1.01843 D258 0.09012 0.00005 0.00558 -0.01136 -0.00579 0.08433 D259 -1.96947 0.00031 0.00554 -0.00932 -0.00378 -1.97326 D260 2.13007 0.00017 0.00630 -0.01172 -0.00542 2.12464 D261 0.03630 -0.00025 -0.00331 0.00371 0.00040 0.03671 D262 3.10562 0.00063 0.00193 0.00665 0.00858 3.11420 D263 -3.10576 -0.00044 -0.00602 0.00538 -0.00064 -3.10640 D264 -0.03645 0.00044 -0.00079 0.00832 0.00754 -0.02891 D265 1.02821 -0.00003 -0.00088 0.00258 0.00169 1.02991 D266 -1.07763 0.00002 -0.00045 0.00191 0.00146 -1.07617 D267 3.12044 -0.00004 -0.00040 0.00145 0.00105 3.12149 D268 -1.04696 0.00011 -0.00049 0.00348 0.00299 -1.04397 D269 3.13039 0.00015 -0.00006 0.00281 0.00275 3.13314 D270 1.04527 0.00009 -0.00001 0.00236 0.00234 1.04761 D271 -3.06776 -0.00010 -0.00104 0.00321 0.00217 -3.06559 D272 1.10958 -0.00005 -0.00061 0.00255 0.00194 1.11152 D273 -0.97553 -0.00011 -0.00056 0.00209 0.00153 -0.97401 D274 -0.97973 0.00000 0.00024 -0.00267 -0.00243 -0.98216 D275 -3.07416 0.00000 0.00004 -0.00228 -0.00225 -3.07640 D276 1.12264 -0.00002 0.00039 -0.00317 -0.00278 1.11986 D277 1.08678 0.00002 0.00070 -0.00390 -0.00320 1.08358 D278 -1.00765 0.00001 0.00050 -0.00352 -0.00302 -1.01067 D279 -3.09404 -0.00001 0.00085 -0.00441 -0.00355 -3.09759 D280 3.11873 -0.00001 0.00148 -0.00580 -0.00432 3.11442 D281 1.02430 -0.00002 0.00128 -0.00541 -0.00413 1.02017 D282 -1.06209 -0.00003 0.00163 -0.00630 -0.00467 -1.06675 D283 -0.89613 -0.00005 -0.00224 0.01239 0.01015 -0.88598 D284 -2.98926 -0.00011 -0.00226 0.01213 0.00986 -2.97940 D285 1.21577 0.00005 -0.00312 0.01502 0.01190 1.22768 D286 1.15500 -0.00003 -0.00249 0.01222 0.00973 1.16474 D287 -0.93813 -0.00009 -0.00252 0.01196 0.00944 -0.92868 D288 -3.01628 0.00007 -0.00337 0.01485 0.01148 -3.00479 D289 -3.11397 0.00015 -0.00077 0.01075 0.00998 -3.10399 D290 1.07608 0.00009 -0.00080 0.01049 0.00970 1.08578 D291 -1.00207 0.00025 -0.00165 0.01338 0.01174 -0.99033 D292 1.01948 -0.00006 0.00608 -0.02314 -0.01706 1.00241 D293 -1.07292 -0.00016 0.00542 -0.02195 -0.01654 -1.08945 D294 3.11370 0.00003 0.00592 -0.02156 -0.01564 3.09806 D295 -0.99829 -0.00013 0.00356 -0.01885 -0.01529 -1.01358 D296 -3.09068 -0.00023 0.00289 -0.01765 -0.01476 -3.10544 D297 1.09594 -0.00004 0.00340 -0.01727 -0.01387 1.08207 D298 -3.00707 0.00008 0.00189 -0.01543 -0.01354 -3.02061 D299 1.18372 -0.00002 0.00123 -0.01424 -0.01301 1.17071 D300 -0.91285 0.00017 0.00173 -0.01385 -0.01212 -0.92496 D301 -3.07896 0.00238 0.00392 0.02952 0.03350 -3.04546 D302 -0.15321 0.00045 0.01622 -0.09503 -0.07887 -0.23208 D303 -2.10033 0.00108 0.00620 0.00453 0.01071 -2.08962 D304 1.11762 0.00035 0.00077 0.00132 0.00208 1.11970 D305 -0.45774 0.00010 0.00584 -0.00369 0.00216 -0.45557 D306 2.76021 -0.00063 0.00041 -0.00689 -0.00646 2.75375 D307 -2.66982 -0.00103 -0.01081 0.05801 0.04720 -2.62262 D308 1.88821 0.00359 -0.00599 0.06209 0.05609 1.94430 Item Value Threshold Converged? Maximum Force 0.009743 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.259122 0.001800 NO RMS Displacement 0.058876 0.001200 NO Predicted change in Energy=-5.665944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 04:00:39 2017, MaxMem= 2147483648 cpu: 6.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.55D-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 6 0 -3.640333 -0.377531 -1.075932 2 6 0 -3.934324 -1.755743 -1.256735 3 6 0 -5.203112 -2.114592 -1.736242 4 1 0 -5.434556 -3.167759 -1.881945 5 6 0 -6.173696 -1.156118 -2.014707 6 1 0 -7.155874 -1.458874 -2.374903 7 6 0 -5.880061 0.191773 -1.826007 8 1 0 -6.636553 0.944904 -2.038395 9 6 0 -4.620210 0.604021 -1.370519 10 6 0 -4.378388 2.098261 -1.195691 11 1 0 -3.320532 2.235937 -0.948474 12 6 0 -5.205691 2.668919 -0.028085 13 1 0 -4.963768 2.160262 0.911231 14 1 0 -6.280002 2.549430 -0.226687 15 1 0 -4.995378 3.739894 0.095045 16 6 0 -4.634706 2.882825 -2.496264 17 1 0 -4.026920 2.486336 -3.319927 18 1 0 -4.378582 3.941216 -2.349789 19 1 0 -5.690807 2.830591 -2.793178 20 6 0 -2.948347 -2.882798 -0.956796 21 1 0 -2.103462 -2.449849 -0.410059 22 6 0 -3.539750 -3.985580 -0.057380 23 1 0 -3.951071 -3.562009 0.866325 24 1 0 -2.752827 -4.704462 0.208437 25 1 0 -4.339275 -4.541053 -0.564545 26 6 0 -2.390661 -3.483364 -2.261298 27 1 0 -1.909482 -2.710183 -2.874264 28 1 0 -3.198171 -3.934515 -2.854341 29 1 0 -1.648401 -4.263028 -2.037375 30 6 0 -2.362829 1.092249 1.344647 31 6 0 -1.919976 2.412286 1.604444 32 6 0 -2.440070 3.084129 2.721294 33 1 0 -2.122855 4.106782 2.912714 34 6 0 -3.352885 2.477345 3.578126 35 1 0 -3.751692 3.022294 4.432421 36 6 0 -3.737252 1.161416 3.341839 37 1 0 -4.427605 0.670762 4.024817 38 6 0 -3.248639 0.439443 2.241900 39 6 0 -0.915266 3.168534 0.737620 40 1 0 -0.542593 2.488298 -0.036740 41 6 0 0.301640 3.632714 1.565290 42 1 0 0.794996 2.780732 2.048022 43 1 0 0.001581 4.353737 2.336790 44 1 0 1.029087 4.125714 0.909931 45 6 0 -1.571284 4.376260 0.035239 46 1 0 -2.414288 4.072677 -0.594733 47 1 0 -0.834766 4.887066 -0.598412 48 1 0 -1.941606 5.096092 0.777387 49 6 0 -3.708024 -1.010744 2.107834 50 1 0 -3.160248 -1.469610 1.281138 51 6 0 -5.214831 -1.100157 1.794328 52 1 0 -5.465882 -0.569507 0.871287 53 1 0 -5.796139 -0.665855 2.619083 54 1 0 -5.515757 -2.150077 1.680500 55 6 0 -3.380382 -1.831658 3.373652 56 1 0 -2.320810 -1.750879 3.638263 57 1 0 -3.618542 -2.890140 3.201035 58 1 0 -3.976139 -1.490164 4.230111 59 6 0 3.276489 0.561073 -1.169242 60 6 0 3.691840 1.866426 -1.554193 61 6 0 4.733167 2.012207 -2.481200 62 1 0 5.053734 3.006999 -2.780683 63 6 0 5.373988 0.901895 -3.026282 64 1 0 6.188154 1.032176 -3.737870 65 6 0 4.958429 -0.372754 -2.660281 66 1 0 5.454284 -1.242212 -3.089035 67 6 0 3.909580 -0.570565 -1.746909 68 6 0 3.537607 -2.021308 -1.446591 69 1 0 2.666800 -2.029346 -0.791326 70 6 0 4.663472 -2.749628 -0.687139 71 1 0 4.889702 -2.238740 0.254165 72 1 0 5.577077 -2.789897 -1.296175 73 1 0 4.358117 -3.779416 -0.456720 74 6 0 3.157311 -2.791128 -2.728359 75 1 0 2.363924 -2.272897 -3.283702 76 1 0 2.801682 -3.798452 -2.470908 77 1 0 4.021076 -2.897453 -3.396958 78 6 0 1.726066 3.398653 -1.852727 79 1 0 1.032082 2.549179 -1.815158 80 1 0 1.992013 3.580470 -2.903195 81 1 0 1.202257 4.283006 -1.467970 82 6 0 2.995008 3.116387 -1.023081 83 1 0 2.667827 2.904431 0.002469 84 6 0 3.880073 4.372340 -0.951486 85 1 0 4.821713 4.165298 -0.426634 86 1 0 3.344214 5.163214 -0.409503 87 1 0 4.120010 4.764104 -1.949151 88 6 0 2.264261 -2.190753 1.780535 89 6 0 2.977007 -2.994823 2.683530 90 1 0 2.590755 -3.978004 2.942012 91 6 0 4.172884 -2.561009 3.249236 92 1 0 4.719056 -3.202201 3.939536 93 6 0 4.657709 -1.297388 2.927942 94 1 0 5.590939 -0.949942 3.367846 95 6 0 3.965725 -0.447540 2.051665 96 6 0 4.575364 0.933090 1.807483 97 1 0 3.893924 1.510708 1.179571 98 6 0 5.914499 0.833059 1.052130 99 1 0 5.780566 0.336212 0.085133 100 1 0 6.648913 0.266370 1.641373 101 1 0 6.321500 1.837278 0.871072 102 6 0 4.729713 1.725726 3.121110 103 1 0 3.765456 1.815384 3.638416 104 1 0 5.106823 2.735021 2.905703 105 1 0 5.438940 1.238189 3.803300 106 6 0 0.955495 -2.726666 1.219062 107 1 0 0.818495 -2.255182 0.232892 108 6 0 0.925981 -4.243567 0.966094 109 1 0 1.796161 -4.561847 0.378081 110 1 0 0.013465 -4.503213 0.412811 111 1 0 0.916421 -4.814543 1.903681 112 6 0 -0.228766 -2.276410 2.085982 113 1 0 -0.267138 -1.182724 2.157882 114 1 0 -0.128380 -2.687236 3.099729 115 1 0 -1.178291 -2.623612 1.660079 116 33 0 -1.883036 0.213432 -0.375412 117 33 0 1.825773 0.414914 0.247147 118 6 0 2.764375 -0.906380 1.451183 119 50 0 0.149742 -0.756165 -1.570858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0733469 0.0391379 0.0364455 Leave Link 202 at Thu Oct 12 04:00:39 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9452.2911214462 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= -0.3435730741 Hartrees. Nuclear repulsion after empirical dispersion term = 9451.9475483721 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 04:00:40 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132455 LenP2D= 275971. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.55D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8627345454 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1484 1484 1484 1485 1485 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 04:06:02 2017, MaxMem= 2147483648 cpu: 2576.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 04:06:03 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000995 -0.001412 -0.008112 Ang= 0.95 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78385120621 Leave Link 401 at Thu Oct 12 04:06:29 2017, MaxMem= 2147483648 cpu: 209.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63744376167 DIIS: error= 9.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63744376167 IErMin= 1 ErrMin= 9.72D-04 ErrMax= 9.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-03 BMatP= 6.56D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.71D-02 OVMax= 3.19D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 E= -6346.64685727502 Delta-E= -0.009413513348 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64685727502 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 6.56D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.389D-01 0.961D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.388D-01 0.961D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.15D-05 MaxDP=1.28D-02 DE=-9.41D-03 OVMax= 3.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.82D-05 CP: 9.99D-01 8.24D-01 E= -6346.64464821622 Delta-E= 0.002209058801 Rises=F Damp=F DIIS: error= 6.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64685727502 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 2.19D-04 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 Coeff-Com: 0.382D-02 0.752D+00 0.245D+00 Coeff-En: 0.000D+00 0.828D+00 0.172D+00 Coeff: 0.110D-02 0.806D+00 0.193D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=9.10D-03 DE= 2.21D-03 OVMax= 2.30D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 8.83D-01 5.77D-01 E= -6346.64704829452 Delta-E= -0.002400078307 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64704829452 IErMin= 4 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 2.19D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.104D-02 0.502D+00 0.105D+00 0.394D+00 Coeff-En: 0.000D+00 0.313D+00 0.000D+00 0.687D+00 Coeff: -0.104D-02 0.502D+00 0.105D+00 0.394D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.04D-03 DE=-2.40D-03 OVMax= 3.06D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.55D-06 CP: 1.00D+00 9.12D-01 3.99D-01 5.01D-01 E= -6346.64715558656 Delta-E= -0.000107292035 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64715558656 IErMin= 5 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 9.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.292D+00 0.474D-01 0.313D+00 0.349D+00 Coeff: -0.110D-02 0.292D+00 0.474D-01 0.313D+00 0.349D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=6.51D-04 DE=-1.07D-04 OVMax= 2.00D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64862528394 Delta-E= -0.001469697376 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64862528394 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 9.37D-06 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 RMSDP=4.01D-06 MaxDP=6.51D-04 DE=-1.47D-03 OVMax= 1.82D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -6346.64862339572 Delta-E= 0.000001888217 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64862528394 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-06 BMatP= 9.37D-06 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= 0.067 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=7.11D-04 DE= 1.89D-06 OVMax= 2.51D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.21D-06 CP: 1.00D+00 9.74D-01 E= -6346.64861998291 Delta-E= 0.000003412806 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64862528394 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 8.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 9.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.512D+00 0.438D+00 Coeff: 0.506D-01 0.512D+00 0.438D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=6.90D-04 DE= 3.41D-06 OVMax= 2.00D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 9.98D-01 4.74D-01 E= -6346.64863295027 Delta-E= -0.000012967361 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64863295027 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 9.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-03 0.369D+00 0.348D+00 0.282D+00 Coeff: 0.877D-03 0.369D+00 0.348D+00 0.282D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.42D-04 DE=-1.30D-05 OVMax= 9.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 9.97D-01 5.51D-01 3.96D-01 E= -6346.64863510945 Delta-E= -0.000002159179 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64863510945 IErMin= 5 ErrMin= 7.30D-06 ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.236D+00 0.226D+00 0.231D+00 0.313D+00 Coeff: -0.630D-02 0.236D+00 0.226D+00 0.231D+00 0.313D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=1.03D-04 DE=-2.16D-06 OVMax= 2.60D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 9.98D-01 5.33D-01 4.64D-01 5.63D-01 E= -6346.64863536404 Delta-E= -0.000000254586 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64863536404 IErMin= 6 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.111D+00 0.106D+00 0.117D+00 0.205D+00 0.465D+00 Coeff: -0.380D-02 0.111D+00 0.106D+00 0.117D+00 0.205D+00 0.465D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.09D-05 DE=-2.55D-07 OVMax= 4.03D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 1.00D+00 5.25D-01 4.25D-01 5.39D-01 CP: 6.93D-01 E= -6346.64863537185 Delta-E= -0.000000007809 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64863537185 IErMin= 7 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.476D-01 0.454D-01 0.529D-01 0.107D+00 0.363D+00 Coeff-Com: 0.387D+00 Coeff: -0.191D-02 0.476D-01 0.454D-01 0.529D-01 0.107D+00 0.363D+00 Coeff: 0.387D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=5.21D-06 DE=-7.81D-09 OVMax= 1.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 1.00D+00 5.25D-01 4.29D-01 5.27D-01 CP: 6.18D-01 7.17D-01 E= -6346.64863537425 Delta-E= -0.000000002407 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64863537425 IErMin= 8 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-03 0.152D-01 0.145D-01 0.178D-01 0.402D-01 0.175D+00 Coeff-Com: 0.274D+00 0.465D+00 Coeff: -0.711D-03 0.152D-01 0.145D-01 0.178D-01 0.402D-01 0.175D+00 Coeff: 0.274D+00 0.465D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.11D-06 DE=-2.41D-09 OVMax= 4.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.00D+00 5.25D-01 4.30D-01 5.30D-01 CP: 6.43D-01 7.54D-01 7.45D-01 E= -6346.64863537505 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64863537505 IErMin= 9 ErrMin= 6.86D-08 ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.291D-02 0.273D-02 0.378D-02 0.106D-01 0.587D-01 Coeff-Com: 0.116D+00 0.275D+00 0.530D+00 Coeff: -0.175D-03 0.291D-02 0.273D-02 0.378D-02 0.106D-01 0.587D-01 Coeff: 0.116D+00 0.275D+00 0.530D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=7.22D-07 DE=-7.93D-10 OVMax= 1.64D-06 SCF Done: E(RB97D) = -6346.64863538 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0026 KE= 6.329934852782D+03 PE=-3.394572891330D+04 EE= 1.181719787678D+04 Leave Link 502 at Thu Oct 12 04:13:23 2017, MaxMem= 2147483648 cpu: 3285.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132455 LenP2D= 275971. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 04:13:27 2017, MaxMem= 2147483648 cpu: 32.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 04:13:27 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 04:14:33 2017, MaxMem= 2147483648 cpu: 531.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.59347742D-01-2.52260552D-01 1.29389362D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265112 -0.001189932 -0.000147615 2 6 0.000372112 -0.000038054 -0.000019578 3 6 0.000447229 0.000065391 0.000037821 4 1 0.000168531 -0.000381744 0.000132051 5 6 0.000077760 0.000074363 0.000070492 6 1 0.000064649 -0.000032449 0.000021241 7 6 0.000112922 -0.000010929 -0.000006506 8 1 0.000017298 0.000160877 0.000021865 9 6 0.000900376 0.000327016 0.000192113 10 6 -0.000106980 0.000175963 0.000086595 11 1 -0.000004154 0.000002901 -0.000004786 12 6 0.000060332 0.000016620 -0.000220499 13 1 0.000104753 -0.000164889 0.000082017 14 1 -0.000067176 0.000055559 0.000129392 15 1 -0.000028320 0.000057449 -0.000062141 16 6 0.000020650 -0.000033433 -0.000102171 17 1 0.000006521 -0.000027039 0.000034894 18 1 0.000004830 0.000018971 -0.000009639 19 1 -0.000111384 -0.000151330 0.000031648 20 6 -0.000219762 -0.000156968 0.000129819 21 1 -0.000555746 -0.000495689 0.000062870 22 6 -0.000402141 0.000276112 -0.000084513 23 1 0.000113715 -0.000063142 -0.000197607 24 1 0.000014958 -0.000025637 0.000057934 25 1 -0.000261284 0.000078460 -0.000323181 26 6 -0.000280529 -0.000114806 -0.000125657 27 1 -0.000050775 -0.000114239 0.000055283 28 1 -0.000043048 -0.000101410 0.000120155 29 1 0.000078567 0.000012075 -0.000052326 30 6 0.000135486 -0.001723505 0.000462440 31 6 0.000102520 0.000856188 0.000080903 32 6 0.000199437 0.000213620 -0.000509401 33 1 0.000475798 0.000291260 -0.000078066 34 6 0.000141068 0.000020487 -0.000238121 35 1 0.000028134 -0.000008297 -0.000060988 36 6 0.000122132 -0.000600737 -0.000329959 37 1 -0.000206459 -0.000287175 -0.000067169 38 6 -0.000189849 -0.000133292 0.000694677 39 6 0.000018513 0.000103194 0.000078565 40 1 -0.000018155 0.000229353 0.000081758 41 6 -0.000387621 -0.000550965 -0.000025964 42 1 -0.000059397 0.000095329 -0.000173636 43 1 -0.000386255 0.000123543 0.000403322 44 1 0.000414887 0.000006622 -0.000495717 45 6 0.000318672 -0.000292528 0.000398519 46 1 -0.000086963 -0.000228416 0.000009877 47 1 0.000220830 0.000202284 -0.000159482 48 1 0.000000936 0.000036928 0.000158584 49 6 0.000088662 0.000302519 -0.000195015 50 1 0.000372063 0.000084085 0.000088144 51 6 0.000193394 0.000058346 0.000172326 52 1 0.000057909 0.000029456 0.000344113 53 1 -0.000128503 0.000086231 0.000162607 54 1 -0.000048872 0.000115380 0.000062592 55 6 -0.000068422 0.000518275 0.000102539 56 1 -0.000226327 0.000132123 -0.000018965 57 1 0.000022077 -0.000048943 -0.000109243 58 1 -0.000148087 0.000167400 0.000017640 59 6 0.000002299 -0.000058987 0.000310832 60 6 -0.000121797 0.000121182 0.000086597 61 6 -0.000418813 -0.000070106 0.000046281 62 1 -0.000070340 0.000220581 0.000213488 63 6 -0.000035611 -0.000197567 -0.000107798 64 1 0.000072886 0.000011964 0.000131279 65 6 0.000173736 -0.000096708 0.000082690 66 1 -0.000111735 -0.000058844 -0.000023171 67 6 -0.000090277 -0.000145146 0.000518804 68 6 0.000178943 0.000218322 -0.000067738 69 1 -0.000070978 0.000196572 -0.000009162 70 6 0.000026419 -0.000014925 0.000095288 71 1 0.000058567 -0.000173494 -0.000014577 72 1 -0.000020259 0.000081848 -0.000088772 73 1 0.000055668 0.000025599 -0.000032844 74 6 -0.000183249 0.000187201 -0.000161144 75 1 -0.000046483 0.000017877 0.000144663 76 1 0.000034825 -0.000061991 0.000077867 77 1 0.000129141 -0.000083669 0.000000920 78 6 -0.000055148 -0.000023832 -0.000141372 79 1 -0.000125082 -0.000073000 -0.000134181 80 1 -0.000070001 -0.000145314 0.000027113 81 1 -0.000320315 0.000423203 0.000239664 82 6 0.000130500 0.000071027 0.000308711 83 1 -0.000256771 -0.000336960 0.000397421 84 6 -0.000012336 0.000085947 0.000148749 85 1 -0.000057791 0.000048866 -0.000035836 86 1 0.000054468 -0.000040084 -0.000007928 87 1 0.000015852 -0.000221525 -0.000258043 88 6 -0.000212911 -0.001426603 0.000075775 89 6 -0.000288896 0.000023930 -0.000832457 90 1 0.000078654 -0.000100284 -0.000084152 91 6 0.000200516 0.000499903 -0.000108083 92 1 -0.000022955 -0.000043319 -0.000087895 93 6 -0.000055549 -0.000183839 0.000220356 94 1 0.000032403 0.000083701 0.000056833 95 6 0.000113741 0.000225720 0.000107281 96 6 0.000418972 -0.000171623 0.000172829 97 1 -0.000624075 0.000507456 -0.000570925 98 6 -0.000010767 -0.000043469 0.000083343 99 1 -0.000080333 -0.000049310 -0.000063015 100 1 0.000071515 -0.000019238 -0.000039098 101 1 0.000033737 0.000009881 0.000047141 102 6 0.000013189 -0.000145770 0.000023277 103 1 0.000013389 -0.000008687 -0.000038050 104 1 0.000007238 0.000014249 0.000010197 105 1 0.000027498 -0.000127915 -0.000054600 106 6 0.000504969 -0.000114212 0.000928441 107 1 0.000180284 -0.000264817 -0.000561954 108 6 -0.000256770 0.000299717 0.000044908 109 1 -0.000121010 -0.000131947 0.000084656 110 1 0.000025552 0.000132833 0.000043305 111 1 -0.000074515 0.000194340 0.000302525 112 6 -0.000083211 -0.000025673 -0.000171028 113 1 -0.000257950 -0.000087912 0.000255603 114 1 0.000000435 -0.000167788 -0.000025320 115 1 0.000125097 0.000214190 0.000047694 116 33 -0.001820732 0.000249555 -0.001148418 117 33 0.001648249 -0.000658921 -0.002079131 118 6 -0.001030130 0.001446505 -0.000057509 119 50 0.000921424 0.001942482 0.000902821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079131 RMS 0.000347461 Leave Link 716 at Thu Oct 12 04:14:33 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 0.004648408 RMS 0.000599716 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 = .59972D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 17 16 18 19 20 DE= -3.51D-04 DEPred=-5.67D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 8.4090D-02 8.5677D-01 Trust test= 6.20D-01 RLast= 2.86D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00124 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00232 0.00233 0.00236 0.00248 Eigenvalues --- 0.00257 0.00295 0.00382 0.00402 0.00424 Eigenvalues --- 0.00447 0.00454 0.00517 0.00572 0.00679 Eigenvalues --- 0.01032 0.01121 0.01169 0.01191 0.01262 Eigenvalues --- 0.01272 0.01284 0.01303 0.01314 0.01350 Eigenvalues --- 0.01428 0.01538 0.01706 0.01762 0.01803 Eigenvalues --- 0.01939 0.01986 0.02004 0.02066 0.02118 Eigenvalues --- 0.02120 0.02122 0.02128 0.02132 0.02136 Eigenvalues --- 0.02140 0.02151 0.02154 0.02159 0.02165 Eigenvalues --- 0.02172 0.02180 0.02189 0.02202 0.02206 Eigenvalues --- 0.02309 0.02539 0.02980 0.03430 0.03531 Eigenvalues --- 0.03608 0.03635 0.03691 0.03745 0.03893 Eigenvalues --- 0.04163 0.04664 0.04834 0.04847 0.04854 Eigenvalues --- 0.04871 0.04888 0.04909 0.04917 0.04950 Eigenvalues --- 0.05289 0.05329 0.05343 0.05356 0.05382 Eigenvalues --- 0.05388 0.05400 0.05411 0.05412 0.05416 Eigenvalues --- 0.05423 0.05459 0.05466 0.05471 0.05475 Eigenvalues --- 0.05481 0.05488 0.05520 0.05527 0.05529 Eigenvalues --- 0.05537 0.05557 0.05561 0.05564 0.05567 Eigenvalues --- 0.05574 0.05577 0.05578 0.05581 0.05596 Eigenvalues --- 0.05600 0.05604 0.05608 0.05615 0.05621 Eigenvalues --- 0.05643 0.05657 0.05677 0.05799 0.05822 Eigenvalues --- 0.07114 0.09343 0.09808 0.10433 0.11429 Eigenvalues --- 0.13880 0.13922 0.14418 0.14514 0.15427 Eigenvalues --- 0.15831 0.15956 0.15977 0.15991 0.15997 Eigenvalues --- 0.15997 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 0.16000 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 --- 0.16005 0.16010 0.16022 0.16029 0.16040 Eigenvalues --- 0.16077 0.16111 0.16116 0.16199 0.16373 Eigenvalues --- 0.16645 0.16864 0.16930 0.16999 0.17063 Eigenvalues --- 0.17302 0.17669 0.17910 0.18324 0.18348 Eigenvalues --- 0.18390 0.18476 0.18661 0.18786 0.20212 Eigenvalues --- 0.20437 0.21403 0.22084 0.22124 0.22137 Eigenvalues --- 0.22235 0.23152 0.23440 0.23461 0.23494 Eigenvalues --- 0.23610 0.24465 0.24679 0.24787 0.24843 Eigenvalues --- 0.24923 0.24929 0.24952 0.25067 0.25714 Eigenvalues --- 0.26206 0.27510 0.28137 0.28199 0.28272 Eigenvalues --- 0.28292 0.28324 0.28351 0.28363 0.28379 Eigenvalues --- 0.28395 0.28450 0.28458 0.28472 0.28479 Eigenvalues --- 0.28576 0.28643 0.28930 0.29430 0.29545 Eigenvalues --- 0.29715 0.29820 0.29958 0.30143 0.30493 Eigenvalues --- 0.30990 0.32216 0.33264 0.33414 0.33576 Eigenvalues --- 0.33757 0.33774 0.33785 0.33788 0.33798 Eigenvalues --- 0.33804 0.33810 0.33823 0.33824 0.33825 Eigenvalues --- 0.33827 0.33828 0.33831 0.33836 0.33843 Eigenvalues --- 0.33845 0.33850 0.33850 0.33859 0.33865 Eigenvalues --- 0.33866 0.33881 0.33884 0.33893 0.33899 Eigenvalues --- 0.33903 0.33911 0.33917 0.33927 0.33933 Eigenvalues --- 0.33937 0.33945 0.33948 0.33956 0.33970 Eigenvalues --- 0.33986 0.34028 0.34058 0.34081 0.34097 Eigenvalues --- 0.34133 0.34147 0.34171 0.34197 0.34230 Eigenvalues --- 0.34241 0.34265 0.34288 0.34394 0.34454 Eigenvalues --- 0.34483 0.34699 0.34909 0.34926 0.34939 Eigenvalues --- 0.34940 0.34943 0.34980 0.34992 0.35012 Eigenvalues --- 0.35031 0.35037 0.35052 0.35076 0.35281 Eigenvalues --- 0.35943 0.37352 0.39168 0.39689 0.40138 Eigenvalues --- 0.40389 0.40514 0.40862 0.42575 0.42994 Eigenvalues --- 0.43189 0.43347 0.44205 0.44918 0.45337 Eigenvalues --- 0.45353 0.45443 0.45516 0.45542 0.45615 Eigenvalues --- 0.45882 0.46585 0.46682 0.46706 0.46865 Eigenvalues --- 0.46921 0.49213 0.63044 0.79383 0.85636 Eigenvalues --- 2.26318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.06492218D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -1.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1202183533D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.73864 0.35038 -0.08902 Iteration 1 RMS(Cart)= 0.08545189 RMS(Int)= 0.00118206 Iteration 2 RMS(Cart)= 0.00303789 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 ITry= 1 IFail=0 DXMaxC= 4.99D-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 2.68487 0.00146 0.00090 -0.00012 0.00078 2.68565 R2 2.67941 -0.00019 0.00052 -0.00094 -0.00042 2.67899 R3 3.74531 -0.00008 0.00233 0.00077 0.00310 3.74841 R4 2.65136 -0.00050 0.00004 -0.00097 -0.00094 2.65042 R5 2.88601 -0.00057 -0.00002 0.00024 0.00022 2.88622 R6 2.05621 0.00031 0.00007 -0.00009 -0.00002 2.05618 R7 2.63090 -0.00024 -0.00028 0.00106 0.00079 2.63168 R8 2.05805 -0.00006 0.00000 -0.00006 -0.00006 2.05798 R9 2.63116 -0.00037 -0.00019 0.00041 0.00022 2.63139 R10 2.05676 0.00010 0.00000 0.00010 0.00010 2.05686 R11 2.64875 -0.00039 0.00002 -0.00099 -0.00097 2.64778 R12 2.87946 -0.00006 -0.00047 0.00168 0.00121 2.88067 R13 2.06934 0.00000 -0.00029 0.00055 0.00027 2.06961 R14 2.91127 -0.00010 -0.00002 -0.00014 -0.00016 2.91111 R15 2.91087 -0.00005 -0.00011 0.00062 0.00050 2.91138 R16 2.06972 0.00017 -0.00017 0.00089 0.00071 2.07044 R17 2.07686 0.00003 0.00001 -0.00004 -0.00003 2.07684 R18 2.07559 0.00004 -0.00001 0.00004 0.00003 2.07562 R19 2.07442 -0.00001 0.00002 -0.00011 -0.00010 2.07432 R20 2.07633 0.00002 -0.00001 0.00010 0.00008 2.07641 R21 2.07546 0.00010 0.00001 0.00002 0.00003 2.07549 R22 2.07026 -0.00058 -0.00036 0.00087 0.00052 2.07078 R23 2.91216 -0.00029 -0.00010 0.00024 0.00013 2.91230 R24 2.91129 0.00002 -0.00012 0.00092 0.00080 2.91209 R25 2.07167 -0.00024 -0.00016 0.00007 -0.00009 2.07158 R26 2.07586 0.00004 -0.00001 0.00005 0.00004 2.07590 R27 2.07440 0.00031 0.00008 -0.00018 -0.00010 2.07430 R28 2.07446 -0.00013 0.00002 -0.00064 -0.00062 2.07384 R29 2.07639 0.00000 -0.00002 0.00019 0.00017 2.07655 R30 2.07781 0.00003 0.00000 -0.00002 -0.00002 2.07779 R31 2.67656 0.00081 0.00141 -0.00346 -0.00204 2.67451 R32 2.68306 0.00023 0.00090 -0.00123 -0.00033 2.68273 R33 3.76104 0.00040 0.00266 -0.00150 0.00117 3.76221 R34 2.65183 -0.00095 0.00002 -0.00127 -0.00125 2.65058 R35 2.88624 -0.00027 0.00035 -0.00292 -0.00257 2.88367 R36 2.05545 0.00040 -0.00002 0.00048 0.00046 2.05591 R37 2.62908 -0.00006 -0.00034 0.00089 0.00055 2.62963 R38 2.05784 -0.00006 0.00001 -0.00011 -0.00010 2.05774 R39 2.62885 0.00042 -0.00045 0.00189 0.00144 2.63029 R40 2.05606 0.00022 0.00003 -0.00006 -0.00003 2.05603 R41 2.65226 -0.00054 -0.00006 -0.00058 -0.00064 2.65162 R42 2.88581 -0.00145 -0.00019 -0.00154 -0.00173 2.88408 R43 2.07116 -0.00021 -0.00019 0.00038 0.00019 2.07135 R44 2.91616 -0.00058 -0.00008 -0.00044 -0.00052 2.91564 R45 2.91674 -0.00060 0.00016 -0.00117 -0.00100 2.91573 R46 2.07208 -0.00018 -0.00006 0.00013 0.00007 2.07215 R47 2.07450 0.00047 -0.00002 0.00056 0.00054 2.07505 R48 2.07158 0.00057 -0.00005 0.00056 0.00051 2.07209 R49 2.06982 0.00012 -0.00032 0.00128 0.00097 2.07079 R50 2.07431 0.00033 0.00000 0.00003 0.00003 2.07434 R51 2.07533 0.00013 0.00005 -0.00008 -0.00003 2.07530 R52 2.06495 0.00009 -0.00027 0.00027 0.00000 2.06494 R53 2.91334 -0.00025 0.00006 -0.00029 -0.00023 2.91310 R54 2.91750 -0.00050 -0.00010 -0.00007 -0.00017 2.91732 R55 2.06717 -0.00029 -0.00021 0.00037 0.00016 2.06733 R56 2.07591 0.00022 0.00003 0.00010 0.00014 2.07605 R57 2.07513 -0.00010 -0.00006 0.00007 0.00001 2.07513 R58 2.06943 -0.00022 -0.00006 -0.00003 -0.00009 2.06934 R59 2.07603 0.00006 -0.00003 0.00022 0.00018 2.07622 R60 2.07446 0.00015 0.00003 -0.00010 -0.00007 2.07439 R61 2.68889 -0.00111 0.00024 -0.00134 -0.00110 2.68779 R62 2.68255 -0.00056 0.00044 -0.00138 -0.00094 2.68161 R63 3.84135 -0.00203 0.00124 -0.00978 -0.00854 3.83281 R64 2.64896 -0.00056 0.00004 -0.00112 -0.00109 2.64787 R65 2.88458 0.00034 0.00000 -0.00094 -0.00093 2.88364 R66 2.05456 0.00012 0.00005 -0.00020 -0.00015 2.05442 R67 2.63246 0.00049 -0.00025 0.00152 0.00127 2.63374 R68 2.05815 -0.00003 0.00000 -0.00001 -0.00001 2.05814 R69 2.62623 0.00037 -0.00005 0.00042 0.00037 2.62660 R70 2.05768 0.00000 0.00005 -0.00031 -0.00026 2.05742 R71 2.65469 0.00003 -0.00001 -0.00002 -0.00003 2.65465 R72 2.88653 -0.00043 -0.00022 0.00044 0.00023 2.88675 R73 2.05949 0.00005 -0.00046 0.00174 0.00128 2.06077 R74 2.91214 0.00010 -0.00017 0.00121 0.00104 2.91318 R75 2.91544 -0.00007 -0.00004 0.00003 -0.00001 2.91542 R76 2.06857 -0.00008 0.00004 -0.00043 -0.00039 2.06818 R77 2.07631 0.00003 0.00001 -0.00004 -0.00002 2.07629 R78 2.07595 -0.00005 -0.00001 -0.00002 -0.00003 2.07592 R79 2.07563 -0.00003 0.00007 -0.00061 -0.00054 2.07509 R80 2.07651 0.00006 0.00002 -0.00002 -0.00001 2.07650 R81 2.07390 0.00011 -0.00001 0.00013 0.00012 2.07402 R82 2.07408 0.00013 0.00001 -0.00005 -0.00004 2.07404 R83 2.07635 -0.00007 0.00001 -0.00015 -0.00014 2.07621 R84 2.07396 0.00058 0.00001 0.00019 0.00020 2.07416 R85 2.91422 0.00049 -0.00013 0.00136 0.00123 2.91546 R86 2.07330 0.00052 -0.00018 0.00083 0.00065 2.07395 R87 2.90667 -0.00011 -0.00006 0.00004 -0.00002 2.90665 R88 2.07442 -0.00007 -0.00002 0.00007 0.00005 2.07447 R89 2.07558 -0.00006 0.00001 -0.00007 -0.00006 2.07552 R90 2.07559 0.00015 -0.00002 0.00025 0.00024 2.07583 R91 2.65231 -0.00065 0.00006 -0.00121 -0.00115 2.65116 R92 2.87544 -0.00041 -0.00005 0.00004 -0.00001 2.87543 R93 2.67795 0.00122 -0.00011 0.00326 0.00316 2.68111 R94 2.05507 0.00004 0.00004 -0.00034 -0.00030 2.05477 R95 2.63096 0.00027 -0.00024 0.00134 0.00110 2.63206 R96 2.05793 -0.00004 0.00001 -0.00012 -0.00011 2.05782 R97 2.62871 -0.00025 -0.00007 -0.00006 -0.00013 2.62857 R98 2.05725 0.00008 -0.00002 0.00013 0.00011 2.05736 R99 2.65165 -0.00009 0.00006 -0.00080 -0.00074 2.65091 R100 2.88913 -0.00005 0.00007 -0.00075 -0.00068 2.88845 R101 2.68205 -0.00011 0.00053 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-0.00221 0.00683 0.00462 -2.96926 D229 0.02043 0.00031 -0.00064 0.01416 0.01352 0.03394 D230 -3.12737 0.00036 -0.00074 0.01709 0.01635 -3.11102 D231 3.13463 0.00008 -0.00029 0.00462 0.00433 3.13896 D232 -0.01316 0.00013 -0.00038 0.00755 0.00716 -0.00600 D233 -2.66137 0.00024 -0.01135 0.09302 0.08166 -2.57970 D234 -0.61894 0.00054 -0.01127 0.09517 0.08391 -0.53503 D235 1.60746 -0.00012 -0.01081 0.08848 0.07767 1.68512 D236 0.50854 0.00049 -0.01171 0.10287 0.09116 0.59970 D237 2.55096 0.00078 -0.01163 0.10503 0.09341 2.64437 D238 -1.50583 0.00012 -0.01117 0.09834 0.08716 -1.41866 D239 -0.01445 -0.00019 -0.00006 -0.01141 -0.01147 -0.02592 D240 -3.08589 -0.00035 0.00310 -0.02482 -0.02174 -3.10764 D241 3.09853 -0.00044 0.00029 -0.02130 -0.02100 3.07753 D242 0.02708 -0.00060 0.00345 -0.03471 -0.03127 -0.00419 D243 -3.12946 -0.00001 0.00005 -0.00140 -0.00136 -3.13081 D244 0.01791 0.00003 0.00046 0.00049 0.00095 0.01886 D245 0.00593 0.00005 -0.00005 0.00153 0.00148 0.00741 D246 -3.12988 0.00008 0.00036 0.00343 0.00379 -3.12609 D247 3.13919 -0.00003 -0.00053 -0.00273 -0.00327 3.13592 D248 0.00537 -0.00012 -0.00009 -0.00467 -0.00476 0.00061 D249 0.00338 0.00000 -0.00012 -0.00084 -0.00096 0.00242 D250 -3.13044 -0.00009 0.00033 -0.00278 -0.00245 -3.13289 D251 3.11043 0.00021 -0.00100 0.00034 -0.00067 3.10976 D252 -0.03257 0.00006 -0.00035 0.00069 0.00033 -0.03224 D253 -0.02346 0.00011 -0.00056 -0.00158 -0.00214 -0.02560 D254 3.11673 -0.00003 0.00009 -0.00124 -0.00115 3.11558 D255 -3.05875 0.00002 0.00132 0.00004 0.00136 -3.05739 D256 1.16685 0.00004 0.00080 -0.00020 0.00060 1.16745 D257 -1.01843 0.00008 0.00111 0.00077 0.00188 -1.01655 D258 0.08433 0.00018 0.00064 -0.00033 0.00031 0.08464 D259 -1.97326 0.00019 0.00012 -0.00057 -0.00045 -1.97371 D260 2.12464 0.00023 0.00043 0.00040 0.00083 2.12547 D261 0.03671 0.00010 0.00041 0.00742 0.00784 0.04454 D262 3.11420 0.00033 -0.00255 0.02010 0.01753 3.13173 D263 -3.10640 -0.00006 0.00111 0.00779 0.00891 -3.09749 D264 -0.02891 0.00018 -0.00185 0.02048 0.01861 -0.01030 D265 1.02991 0.00011 -0.00030 0.00509 0.00478 1.03469 D266 -1.07617 0.00012 -0.00031 0.00497 0.00466 -1.07151 D267 3.12149 0.00011 -0.00021 0.00473 0.00452 3.12600 D268 -1.04397 0.00004 -0.00070 0.00500 0.00429 -1.03968 D269 3.13314 0.00005 -0.00071 0.00488 0.00417 3.13731 D270 1.04761 0.00004 -0.00061 0.00464 0.00403 1.05164 D271 -3.06559 -0.00011 -0.00040 0.00246 0.00205 -3.06353 D272 1.11152 -0.00010 -0.00041 0.00234 0.00193 1.11345 D273 -0.97401 -0.00012 -0.00031 0.00210 0.00179 -0.97222 D274 -0.98216 -0.00004 0.00060 -0.00568 -0.00508 -0.98724 D275 -3.07640 -0.00007 0.00058 -0.00564 -0.00505 -3.08146 D276 1.11986 -0.00007 0.00067 -0.00619 -0.00552 1.11434 D277 1.08358 0.00001 0.00073 -0.00648 -0.00576 1.07782 D278 -1.01067 -0.00002 0.00071 -0.00644 -0.00573 -1.01640 D279 -3.09759 -0.00002 0.00079 -0.00699 -0.00620 -3.10379 D280 3.11442 0.00007 0.00090 -0.00547 -0.00458 3.10984 D281 1.02017 0.00004 0.00088 -0.00543 -0.00455 1.01562 D282 -1.06675 0.00004 0.00096 -0.00598 -0.00502 -1.07177 D283 -0.88598 -0.00003 -0.00230 0.01514 0.01284 -0.87314 D284 -2.97940 -0.00015 -0.00222 0.01382 0.01160 -2.96780 D285 1.22768 0.00000 -0.00262 0.01750 0.01487 1.24255 D286 1.16474 0.00009 -0.00215 0.01801 0.01585 1.18059 D287 -0.92868 -0.00003 -0.00207 0.01669 0.01461 -0.91407 D288 -3.00479 0.00012 -0.00247 0.02036 0.01789 -2.98691 D289 -3.10399 0.00009 -0.00249 0.01974 0.01726 -3.08673 D290 1.08578 -0.00002 -0.00241 0.01842 0.01602 1.10180 D291 -0.99033 0.00013 -0.00281 0.02210 0.01929 -0.97104 D292 1.00241 -0.00012 0.00350 -0.03543 -0.03194 0.97048 D293 -1.08945 -0.00017 0.00347 -0.03526 -0.03179 -1.12124 D294 3.09806 -0.00006 0.00316 -0.03253 -0.02937 3.06868 D295 -1.01358 -0.00014 0.00344 -0.03730 -0.03387 -1.04744 D296 -3.10544 -0.00019 0.00340 -0.03713 -0.03372 -3.13916 D297 1.08207 -0.00008 0.00309 -0.03439 -0.03131 1.05076 D298 -3.02061 0.00002 0.00324 -0.03552 -0.03227 -3.05288 D299 1.17071 -0.00004 0.00321 -0.03534 -0.03213 1.13859 D300 -0.92496 0.00007 0.00289 -0.03261 -0.02971 -0.95467 D301 -3.04546 -0.00110 -0.00937 0.00554 -0.00377 -3.04923 D302 -0.23208 0.00118 0.01807 0.02636 0.04437 -0.18772 D303 -2.08962 -0.00154 -0.00377 -0.00384 -0.00762 -2.09724 D304 1.11970 -0.00173 -0.00067 -0.01699 -0.01766 1.10204 D305 -0.45557 0.00018 -0.00148 0.00482 0.00335 -0.45222 D306 2.75375 -0.00001 0.00163 -0.00833 -0.00670 2.74705 D307 -2.62262 0.00217 -0.01064 -0.03501 -0.04564 -2.66826 D308 1.94430 0.00033 -0.01372 -0.04473 -0.05846 1.88584 Item Value Threshold Converged? Maximum Force 0.004648 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.498999 0.001800 NO RMS Displacement 0.086596 0.001200 NO Predicted change in Energy=-4.745970D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 04:14:34 2017, MaxMem= 2147483648 cpu: 5.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.88D-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 6 0 -3.638243 -0.380437 -1.091071 2 6 0 -3.941923 -1.758200 -1.262280 3 6 0 -5.203957 -2.108923 -1.763673 4 1 0 -5.442903 -3.161316 -1.902612 5 6 0 -6.160923 -1.144127 -2.068289 6 1 0 -7.139157 -1.441582 -2.443231 7 6 0 -5.858916 0.202831 -1.885346 8 1 0 -6.603428 0.961791 -2.118572 9 6 0 -4.603323 0.606947 -1.412708 10 6 0 -4.344817 2.100849 -1.254040 11 1 0 -3.290722 2.230719 -0.986719 12 6 0 -5.188372 2.700318 -0.112911 13 1 0 -4.973019 2.201616 0.838571 14 1 0 -6.260051 2.593459 -0.331815 15 1 0 -4.965235 3.769934 -0.000902 16 6 0 -4.564338 2.866880 -2.572586 17 1 0 -3.939150 2.453742 -3.374689 18 1 0 -4.305461 3.926056 -2.436679 19 1 0 -5.613201 2.815212 -2.894273 20 6 0 -2.977214 -2.893056 -0.924409 21 1 0 -2.150073 -2.468467 -0.344446 22 6 0 -3.614917 -3.989789 -0.049443 23 1 0 -4.059554 -3.562069 0.856690 24 1 0 -2.846084 -4.715832 0.248042 25 1 0 -4.398179 -4.537918 -0.588831 26 6 0 -2.378240 -3.501604 -2.207225 27 1 0 -1.871400 -2.734172 -2.805981 28 1 0 -3.168517 -3.950340 -2.824962 29 1 0 -1.649188 -4.285021 -1.954868 30 6 0 -2.373624 1.122063 1.337416 31 6 0 -1.876558 2.421471 1.597243 32 6 0 -2.385420 3.127937 2.696940 33 1 0 -2.019300 4.134345 2.888548 34 6 0 -3.348970 2.574659 3.534700 35 1 0 -3.740838 3.146053 4.374740 36 6 0 -3.793446 1.277164 3.297393 37 1 0 -4.525439 0.826974 3.964676 38 6 0 -3.311682 0.521549 2.217647 39 6 0 -0.817597 3.112927 0.743382 40 1 0 -0.457617 2.401007 -0.008315 41 6 0 0.397198 3.535854 1.595392 42 1 0 0.845075 2.668811 2.095418 43 1 0 0.106017 4.273349 2.355043 44 1 0 1.158256 3.995799 0.953864 45 6 0 -1.402077 4.334664 0.004191 46 1 0 -2.243724 4.055050 -0.639433 47 1 0 -0.629497 4.800435 -0.621193 48 1 0 -1.756447 5.084283 0.724286 49 6 0 -3.833717 -0.906275 2.083275 50 1 0 -3.292082 -1.393883 1.269082 51 6 0 -5.337579 -0.928786 1.745245 52 1 0 -5.549791 -0.383124 0.821111 53 1 0 -5.913310 -0.473195 2.562489 54 1 0 -5.681870 -1.964134 1.621268 55 6 0 -3.565063 -1.731106 3.360278 56 1 0 -2.508013 -1.693715 3.643786 57 1 0 -3.845648 -2.779518 3.189346 58 1 0 -4.161025 -1.358269 4.203372 59 6 0 3.323641 0.496493 -1.170727 60 6 0 3.793378 1.780374 -1.563134 61 6 0 4.846746 1.876172 -2.482142 62 1 0 5.212314 2.854678 -2.783444 63 6 0 5.442756 0.735328 -3.016639 64 1 0 6.266956 0.826134 -3.722775 65 6 0 4.968919 -0.518323 -2.648186 66 1 0 5.426800 -1.410663 -3.071780 67 6 0 3.909341 -0.665099 -1.737603 68 6 0 3.464893 -2.094488 -1.432828 69 1 0 2.604712 -2.055978 -0.763629 70 6 0 4.560945 -2.886490 -0.692627 71 1 0 4.835148 -2.390120 0.243438 72 1 0 5.458773 -2.980909 -1.318872 73 1 0 4.199964 -3.896470 -0.455146 74 6 0 3.022097 -2.840345 -2.708674 75 1 0 2.256303 -2.273988 -3.255121 76 1 0 2.607545 -3.823070 -2.444396 77 1 0 3.869720 -3.002447 -3.386774 78 6 0 1.861108 3.353613 -1.856910 79 1 0 1.144609 2.525301 -1.785403 80 1 0 2.111848 3.501648 -2.916307 81 1 0 1.369223 4.261584 -1.484944 82 6 0 3.138880 3.057591 -1.044580 83 1 0 2.827375 2.872430 -0.008644 84 6 0 4.053596 4.293879 -1.017242 85 1 0 5.003422 4.075682 -0.511970 86 1 0 3.548967 5.106275 -0.477182 87 1 0 4.276736 4.661357 -2.028097 88 6 0 2.191523 -2.158746 1.840308 89 6 0 2.884815 -2.972113 2.749158 90 1 0 2.465986 -3.935218 3.030791 91 6 0 4.101974 -2.571985 3.295407 92 1 0 4.631045 -3.220816 3.991769 93 6 0 4.628500 -1.331881 2.949374 94 1 0 5.576799 -1.009750 3.376273 95 6 0 3.960188 -0.474621 2.062630 96 6 0 4.610476 0.881038 1.787602 97 1 0 3.941204 1.468397 1.154186 98 6 0 5.939779 0.726770 1.024064 99 1 0 5.782042 0.220933 0.065152 100 1 0 6.660511 0.144950 1.615389 101 1 0 6.377411 1.714694 0.825657 102 6 0 4.800306 1.689154 3.087210 103 1 0 3.842650 1.821305 3.607591 104 1 0 5.211713 2.680758 2.853216 105 1 0 5.495399 1.187373 3.773683 106 6 0 0.847983 -2.644451 1.316572 107 1 0 0.751407 -2.259872 0.286795 108 6 0 0.695200 -4.170308 1.208706 109 1 0 1.544069 -4.617900 0.676334 110 1 0 -0.227134 -4.404484 0.660723 111 1 0 0.619439 -4.642674 2.196988 112 6 0 -0.299957 -2.027068 2.128573 113 1 0 -0.239646 -0.932159 2.129267 114 1 0 -0.249595 -2.376784 3.168667 115 1 0 -1.271845 -2.314910 1.709277 116 33 0 -1.890178 0.217077 -0.368708 117 33 0 1.865153 0.420954 0.236698 118 6 0 2.739631 -0.901343 1.477742 119 50 0 0.152131 -0.712963 -1.558364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0739619 0.0388581 0.0364242 Leave Link 202 at Thu Oct 12 04:14:35 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9454.4538272657 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= -0.3434551146 Hartrees. Nuclear repulsion after empirical dispersion term = 9454.1103721511 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 04:14:35 2017, MaxMem= 2147483648 cpu: 1.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132515 LenP2D= 276137. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.44D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8671228955 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1469 1470 1471 1471 1472 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 04:19:56 2017, MaxMem= 2147483648 cpu: 2556.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 04:19:56 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.007707 0.003248 0.009037 Ang= 1.41 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78363884230 Leave Link 401 at Thu Oct 12 04:20:23 2017, MaxMem= 2147483648 cpu: 210.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.62729169881 DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62729169881 IErMin= 1 ErrMin= 1.83D-03 ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.44D-04 MaxDP=9.79D-03 OVMax= 2.30D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.44D-04 CP: 9.99D-01 E= -6346.64605755982 Delta-E= -0.018765861008 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64605755982 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.288D-01 0.971D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.287D-01 0.971D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.00D-05 MaxDP=1.25D-02 DE=-1.88D-02 OVMax= 3.44D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.54D-05 CP: 9.99D-01 8.02D-01 E= -6346.64296560590 Delta-E= 0.003091953917 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64605755982 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 7.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 2.96D-04 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: 0.141D-02 0.753D+00 0.245D+00 Coeff-En: 0.000D+00 0.830D+00 0.170D+00 Coeff: 0.382D-03 0.809D+00 0.191D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=9.10D-03 DE= 3.09D-03 OVMax= 2.72D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 8.70D-01 5.60D-01 E= -6346.64631083783 Delta-E= -0.003345231926 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64631083783 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.148D-02 0.499D+00 0.103D+00 0.400D+00 Coeff-En: 0.000D+00 0.327D+00 0.000D+00 0.673D+00 Coeff: -0.148D-02 0.498D+00 0.102D+00 0.401D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.93D-03 DE=-3.35D-03 OVMax= 5.62D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.57D-06 CP: 9.99D-01 9.20D-01 3.60D-01 4.64D-01 E= -6346.64647025695 Delta-E= -0.000159419120 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64647025695 IErMin= 5 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.128D-02 0.305D+00 0.517D-01 0.316D+00 0.329D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.674D-01 0.933D+00 Coeff: -0.128D-02 0.305D+00 0.516D-01 0.315D+00 0.330D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.92D-06 MaxDP=7.17D-04 DE=-1.59D-04 OVMax= 2.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64843924446 Delta-E= -0.001968987515 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64843924446 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-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 RMSDP=4.92D-06 MaxDP=7.17D-04 DE=-1.97D-03 OVMax= 2.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -6346.64842760143 Delta-E= 0.000011643035 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64843924446 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.03D-05 IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 Coeff-Com: 0.605D+00 0.395D+00 Coeff-En: 0.696D+00 0.304D+00 Coeff: 0.651D+00 0.349D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=7.29D-04 DE= 1.16D-05 OVMax= 2.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 9.64D-01 E= -6346.64844285082 Delta-E= -0.000015249392 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64844285082 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-01 0.349D+00 0.597D+00 Coeff: 0.545D-01 0.349D+00 0.597D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=6.90D-04 DE=-1.52D-05 OVMax= 1.81D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 9.83D-01 7.01D-01 E= -6346.64844711673 Delta-E= -0.000004265910 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64844711673 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 6.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02 0.249D+00 0.477D+00 0.272D+00 Coeff: 0.187D-02 0.249D+00 0.477D+00 0.272D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=4.25D-04 DE=-4.27D-06 OVMax= 1.25D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 9.84D-01 7.51D-01 4.39D-01 E= -6346.64845001670 Delta-E= -0.000002899968 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64845001670 IErMin= 5 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.157D+00 0.310D+00 0.221D+00 0.319D+00 Coeff: -0.661D-02 0.157D+00 0.310D+00 0.221D+00 0.319D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=8.68D-05 DE=-2.90D-06 OVMax= 2.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 9.89D-01 7.26D-01 4.07D-01 4.18D-01 E= -6346.64845031868 Delta-E= -0.000000301985 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64845031868 IErMin= 6 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 2.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.698D-01 0.139D+00 0.105D+00 0.199D+00 0.491D+00 Coeff: -0.379D-02 0.698D-01 0.139D+00 0.105D+00 0.199D+00 0.491D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.68D-05 DE=-3.02D-07 OVMax= 3.41D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.74D-08 CP: 1.00D+00 9.89D-01 7.19D-01 3.93D-01 4.33D-01 CP: 7.52D-01 E= -6346.64845032655 Delta-E= -0.000000007869 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64845032655 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.276D-01 0.550D-01 0.440D-01 0.981D-01 0.371D+00 Coeff-Com: 0.406D+00 Coeff: -0.180D-02 0.276D-01 0.550D-01 0.440D-01 0.981D-01 0.371D+00 Coeff: 0.406D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=6.15D-06 DE=-7.87D-09 OVMax= 1.58D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 9.89D-01 7.20D-01 4.00D-01 4.42D-01 CP: 6.88D-01 7.58D-01 E= -6346.64845032839 Delta-E= -0.000000001835 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64845032839 IErMin= 8 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-03 0.958D-02 0.191D-01 0.164D-01 0.402D-01 0.192D+00 Coeff-Com: 0.297D+00 0.427D+00 Coeff: -0.717D-03 0.958D-02 0.191D-01 0.164D-01 0.402D-01 0.192D+00 Coeff: 0.297D+00 0.427D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.29D-06 DE=-1.84D-09 OVMax= 5.06D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.53D-09 CP: 1.00D+00 9.89D-01 7.21D-01 3.99D-01 4.40D-01 CP: 7.13D-01 7.69D-01 7.13D-01 E= -6346.64845032877 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 8.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64845032877 IErMin= 9 ErrMin= 8.95D-08 ErrMax= 8.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.183D-02 0.372D-02 0.371D-02 0.105D-01 0.662D-01 Coeff-Com: 0.131D+00 0.276D+00 0.507D+00 Coeff: -0.182D-03 0.183D-02 0.372D-02 0.371D-02 0.105D-01 0.662D-01 Coeff: 0.131D+00 0.276D+00 0.507D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=1.01D-06 DE=-3.78D-10 OVMax= 1.45D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.26D-09 CP: 1.00D+00 9.89D-01 7.21D-01 4.00D-01 4.40D-01 CP: 7.21D-01 7.60D-01 6.92D-01 6.63D-01 E= -6346.64845032951 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.64845032951 IErMin=10 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-12 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.323D-03 0.681D-03 0.920D-03 0.353D-02 0.266D-01 Coeff-Com: 0.600D-01 0.142D+00 0.328D+00 0.438D+00 Coeff: -0.541D-04 0.323D-03 0.681D-03 0.920D-03 0.353D-02 0.266D-01 Coeff: 0.600D-01 0.142D+00 0.328D+00 0.438D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=1.51D-07 DE=-7.39D-10 OVMax= 6.69D-07 SCF Done: E(RB97D) = -6346.64845033 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0026 KE= 6.329948561337D+03 PE=-3.395005255555D+04 EE= 1.181934517174D+04 Leave Link 502 at Thu Oct 12 04:27:50 2017, MaxMem= 2147483648 cpu: 3554.3 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132515 LenP2D= 276137. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 04:27:54 2017, MaxMem= 2147483648 cpu: 31.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 04:27:54 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 04:29:01 2017, MaxMem= 2147483648 cpu: 532.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.64087173D-01-2.26339237D-01 1.19251974D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241297 -0.000338915 -0.000305938 2 6 0.000638382 0.000467142 0.000577432 3 6 -0.000167008 0.000293018 0.000018548 4 1 0.000037249 -0.000175034 -0.000048131 5 6 0.000219946 0.000202786 0.000134309 6 1 0.000060914 -0.000030727 -0.000002728 7 6 -0.000079424 -0.000178214 -0.000466271 8 1 -0.000081999 0.000093184 0.000053411 9 6 0.001823265 0.000846440 -0.000068713 10 6 -0.000796557 0.000443150 -0.000186826 11 1 0.000151737 0.000211728 0.000030252 12 6 0.000097071 -0.000065675 -0.000038861 13 1 -0.000031129 0.000049995 -0.000155144 14 1 -0.000100668 -0.000008825 0.000144787 15 1 -0.000028055 0.000051728 -0.000036352 16 6 0.000005952 -0.000026049 0.000050460 17 1 0.000034320 -0.000070197 -0.000000274 18 1 0.000008886 -0.000013255 -0.000007779 19 1 -0.000099034 -0.000093742 0.000003689 20 6 0.000030032 0.000411704 -0.000085010 21 1 -0.000010402 0.000350453 -0.000394135 22 6 -0.000017948 0.000201537 0.000038800 23 1 -0.000101198 0.000270465 0.000221794 24 1 -0.000002724 0.000047891 0.000079292 25 1 -0.000150444 -0.000054683 -0.000190147 26 6 -0.000182533 -0.000149618 0.000186010 27 1 0.000009731 0.000041777 -0.000062360 28 1 -0.000015670 0.000005037 0.000127661 29 1 0.000082539 0.000004959 -0.000031793 30 6 -0.001154771 -0.002071115 -0.000104157 31 6 0.000779267 0.000405840 -0.000370178 32 6 -0.000204650 0.000309032 -0.000300572 33 1 0.000273488 0.000167839 -0.000073675 34 6 0.000098618 -0.000251480 -0.000357630 35 1 -0.000014101 -0.000052861 -0.000010004 36 6 0.000509089 -0.000247240 -0.000000438 37 1 -0.000174436 -0.000205305 0.000081343 38 6 0.000015477 -0.000277498 0.000256162 39 6 0.000295220 0.000927666 0.000689233 40 1 -0.000019765 0.001103056 0.000045470 41 6 -0.000480889 -0.000051481 0.000063968 42 1 -0.000050239 0.000435405 -0.000228045 43 1 -0.000142297 0.000124991 0.000212813 44 1 0.000398834 -0.000207213 -0.000355404 45 6 0.000353384 -0.000265840 0.000175552 46 1 -0.000245511 -0.000456285 -0.000154985 47 1 0.000031147 0.000121979 -0.000126070 48 1 -0.000169169 -0.000052527 0.000204792 49 6 0.000109872 0.000343295 0.000341689 50 1 0.000130792 -0.000135195 0.000395324 51 6 0.000323320 -0.000401566 -0.000225050 52 1 0.000014609 -0.000227535 0.000418525 53 1 -0.000036686 0.000078282 0.000091691 54 1 0.000031346 -0.000076178 0.000042296 55 6 -0.000114746 0.000235025 -0.000075048 56 1 -0.000056667 0.000027953 0.000012444 57 1 0.000073557 -0.000097260 0.000000679 58 1 -0.000188660 0.000207603 0.000041860 59 6 -0.000090908 -0.001103014 -0.000149462 60 6 -0.000253327 0.000073185 0.000054215 61 6 -0.000232167 -0.000182846 -0.000049660 62 1 -0.000082874 0.000201735 0.000153172 63 6 -0.000268825 -0.000097237 -0.000016310 64 1 0.000042797 0.000017853 0.000111173 65 6 0.000266731 -0.000167691 0.000115015 66 1 -0.000100183 -0.000247342 -0.000024965 67 6 -0.000600790 -0.000144866 0.000377997 68 6 0.000666641 0.000204951 0.000569366 69 1 0.000255050 0.000019926 0.000249839 70 6 -0.000262734 0.000033332 -0.000141546 71 1 -0.000161302 0.000311426 0.000542777 72 1 -0.000018227 0.000082268 -0.000020354 73 1 0.000069751 -0.000035134 -0.000017367 74 6 0.000234797 0.000157845 -0.000187189 75 1 -0.000028270 -0.000219309 -0.000103533 76 1 -0.000097157 -0.000085319 0.000111209 77 1 0.000340020 0.000151989 -0.000130467 78 6 0.000049788 0.000205026 0.000012020 79 1 -0.000162673 -0.000041498 -0.000121746 80 1 -0.000089719 -0.000099814 0.000016704 81 1 -0.000173866 0.000350092 0.000206775 82 6 0.000113008 0.000373825 0.000101110 83 1 -0.000468617 0.000000349 0.000061966 84 6 -0.000066544 0.000081191 0.000107036 85 1 -0.000061272 0.000027488 -0.000034653 86 1 0.000087805 -0.000039472 -0.000063408 87 1 0.000082552 -0.000293849 -0.000225155 88 6 -0.000276112 -0.001143072 0.000231912 89 6 0.000057035 0.000114574 -0.000319086 90 1 0.000214575 0.000022385 0.000000586 91 6 0.000315238 0.000546357 -0.000196095 92 1 0.000048968 -0.000070154 -0.000082373 93 6 0.000069344 -0.000492925 0.000375761 94 1 -0.000003309 0.000090865 0.000055339 95 6 -0.000222391 0.000184353 -0.000884829 96 6 0.001020087 -0.000209473 0.000496573 97 1 0.000011196 0.000101559 0.000302440 98 6 0.000014479 -0.000140501 -0.000042661 99 1 0.000127229 0.000080539 0.000265094 100 1 0.000061657 -0.000011269 0.000105717 101 1 0.000042117 0.000035210 0.000025446 102 6 -0.000054329 -0.000026854 -0.000139597 103 1 0.000004515 -0.000009763 0.000010947 104 1 0.000017504 0.000051295 0.000055384 105 1 0.000023781 -0.000042290 -0.000092316 106 6 0.000605437 0.000965156 -0.000382697 107 1 0.000055943 0.000012827 -0.000220950 108 6 -0.000642258 0.000222425 -0.000171413 109 1 -0.000028936 0.000006730 -0.000036306 110 1 -0.000005371 0.000038871 0.000045314 111 1 0.000022751 0.000033279 0.000212182 112 6 0.000111133 -0.000126485 0.000124735 113 1 -0.000452734 -0.000629287 0.000237913 114 1 0.000194579 -0.000201346 0.000093165 115 1 0.000296678 0.000295453 0.000284605 116 33 -0.002819710 -0.001060994 -0.000025839 117 33 -0.000552825 -0.000111235 -0.001558125 118 6 -0.000200486 -0.000325890 -0.000100765 119 50 0.000992769 0.000065122 -0.000453190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819710 RMS 0.000362050 Leave Link 716 at Thu Oct 12 04:29:01 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 0.004101036 RMS 0.000612627 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 = .61263D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= 1.85D-04 DEPred=-4.75D-04 R=-3.90D-01 Trust test=-3.90D-01 RLast= 3.37D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00138 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00233 0.00234 0.00236 0.00247 Eigenvalues --- 0.00257 0.00291 0.00383 0.00402 0.00422 Eigenvalues --- 0.00452 0.00454 0.00520 0.00567 0.00793 Eigenvalues --- 0.00988 0.01116 0.01166 0.01190 0.01246 Eigenvalues --- 0.01270 0.01285 0.01306 0.01320 0.01351 Eigenvalues --- 0.01436 0.01494 0.01709 0.01759 0.01825 Eigenvalues --- 0.01945 0.01995 0.02020 0.02068 0.02118 Eigenvalues --- 0.02121 0.02123 0.02129 0.02134 0.02136 Eigenvalues --- 0.02140 0.02153 0.02156 0.02160 0.02170 Eigenvalues --- 0.02172 0.02189 0.02191 0.02203 0.02206 Eigenvalues --- 0.02503 0.02806 0.03256 0.03532 0.03612 Eigenvalues --- 0.03631 0.03689 0.03741 0.03839 0.04132 Eigenvalues --- 0.04449 0.04675 0.04836 0.04847 0.04850 Eigenvalues --- 0.04864 0.04870 0.04912 0.04936 0.04969 Eigenvalues --- 0.05243 0.05341 0.05349 0.05351 0.05392 Eigenvalues --- 0.05393 0.05407 0.05411 0.05417 0.05418 Eigenvalues --- 0.05434 0.05452 0.05468 0.05470 0.05472 Eigenvalues --- 0.05477 0.05488 0.05510 0.05534 0.05537 Eigenvalues --- 0.05542 0.05558 0.05558 0.05566 0.05570 Eigenvalues --- 0.05574 0.05579 0.05581 0.05583 0.05600 Eigenvalues --- 0.05608 0.05610 0.05615 0.05620 0.05622 Eigenvalues --- 0.05648 0.05654 0.05704 0.05804 0.05970 Eigenvalues --- 0.07098 0.09329 0.09805 0.11364 0.11562 Eigenvalues --- 0.13687 0.14008 0.14447 0.14610 0.15209 Eigenvalues --- 0.15778 0.15947 0.15978 0.15991 0.15996 Eigenvalues --- 0.15998 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 0.16000 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 0.16019 0.16028 0.16040 0.16043 Eigenvalues --- 0.16073 0.16092 0.16116 0.16158 0.16247 Eigenvalues --- 0.16656 0.16843 0.16910 0.16991 0.17045 Eigenvalues --- 0.17493 0.17852 0.18020 0.18338 0.18361 Eigenvalues --- 0.18410 0.18449 0.18582 0.18893 0.20392 Eigenvalues --- 0.20674 0.21517 0.22102 0.22136 0.22137 Eigenvalues --- 0.22245 0.23195 0.23442 0.23461 0.23494 Eigenvalues --- 0.23701 0.24544 0.24671 0.24798 0.24876 Eigenvalues --- 0.24924 0.24930 0.25019 0.25272 0.25846 Eigenvalues --- 0.27192 0.27805 0.28138 0.28197 0.28287 Eigenvalues --- 0.28300 0.28334 0.28344 0.28363 0.28389 Eigenvalues --- 0.28422 0.28450 0.28471 0.28477 0.28509 Eigenvalues --- 0.28572 0.28644 0.28925 0.29436 0.29541 Eigenvalues --- 0.29709 0.29867 0.29958 0.30139 0.30667 Eigenvalues --- 0.31232 0.32475 0.33167 0.33412 0.33651 Eigenvalues --- 0.33751 0.33757 0.33776 0.33788 0.33798 Eigenvalues --- 0.33799 0.33809 0.33822 0.33823 0.33824 Eigenvalues --- 0.33825 0.33829 0.33831 0.33835 0.33843 Eigenvalues --- 0.33845 0.33850 0.33851 0.33858 0.33859 Eigenvalues --- 0.33866 0.33873 0.33881 0.33892 0.33896 Eigenvalues --- 0.33899 0.33907 0.33916 0.33927 0.33934 Eigenvalues --- 0.33938 0.33945 0.33948 0.33956 0.33968 Eigenvalues --- 0.34024 0.34028 0.34029 0.34065 0.34109 Eigenvalues --- 0.34130 0.34146 0.34170 0.34204 0.34227 Eigenvalues --- 0.34250 0.34261 0.34335 0.34394 0.34454 Eigenvalues --- 0.34557 0.34771 0.34909 0.34926 0.34939 Eigenvalues --- 0.34940 0.34943 0.34982 0.34992 0.35029 Eigenvalues --- 0.35031 0.35037 0.35074 0.35081 0.35314 Eigenvalues --- 0.36162 0.36665 0.39460 0.39612 0.40179 Eigenvalues --- 0.40374 0.40547 0.41737 0.42622 0.43010 Eigenvalues --- 0.43185 0.43803 0.44048 0.44466 0.45316 Eigenvalues --- 0.45352 0.45441 0.45476 0.45535 0.45571 Eigenvalues --- 0.45739 0.46254 0.46672 0.46702 0.46759 Eigenvalues --- 0.46907 0.47506 0.59402 0.79125 0.85007 Eigenvalues --- 2.23198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.62669057D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -1.08D-04 SmlDif= 1.00D-05 RMS Error= 0.1310088721D-02 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.41996 0.35124 -0.08578 0.31458 Iteration 1 RMS(Cart)= 0.06418976 RMS(Int)= 0.00067243 Iteration 2 RMS(Cart)= 0.00130225 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002025 ITry= 1 IFail=0 DXMaxC= 3.46D-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 2.68565 -0.00186 -0.00124 -0.00107 -0.00231 2.68334 R2 2.67899 0.00049 0.00005 -0.00044 -0.00039 2.67860 R3 3.74841 -0.00205 -0.00724 -0.00223 -0.00947 3.73894 R4 2.65042 -0.00017 0.00054 -0.00069 -0.00015 2.65027 R5 2.88622 -0.00111 -0.00083 -0.00067 -0.00151 2.88472 R6 2.05618 0.00017 0.00025 0.00012 0.00037 2.05655 R7 2.63168 -0.00018 -0.00071 0.00041 -0.00030 2.63138 R8 2.05798 -0.00005 0.00001 -0.00007 -0.00006 2.05792 R9 2.63139 -0.00016 -0.00009 0.00009 0.00000 2.63138 R10 2.05686 0.00011 0.00001 0.00013 0.00015 2.05701 R11 2.64778 0.00024 0.00067 -0.00022 0.00045 2.64823 R12 2.88067 0.00034 -0.00065 0.00013 -0.00052 2.88014 R13 2.06961 0.00018 0.00020 -0.00007 0.00013 2.06974 R14 2.91111 -0.00002 0.00009 -0.00022 -0.00013 2.91098 R15 2.91138 -0.00014 -0.00052 0.00013 -0.00039 2.91098 R16 2.07044 -0.00016 -0.00044 0.00043 -0.00001 2.07043 R17 2.07684 0.00007 0.00007 0.00003 0.00010 2.07693 R18 2.07562 0.00004 0.00002 0.00005 0.00008 2.07569 R19 2.07432 0.00004 0.00007 -0.00001 0.00006 2.07438 R20 2.07641 -0.00001 -0.00009 0.00006 -0.00002 2.07639 R21 2.07549 0.00010 0.00003 0.00009 0.00013 2.07561 R22 2.07078 -0.00009 -0.00073 0.00028 -0.00046 2.07032 R23 2.91230 -0.00014 -0.00015 -0.00023 -0.00038 2.91191 R24 2.91209 -0.00019 -0.00072 0.00017 -0.00055 2.91154 R25 2.07158 0.00033 -0.00017 0.00000 -0.00016 2.07141 R26 2.07590 -0.00001 0.00001 0.00001 0.00002 2.07591 R27 2.07430 0.00023 0.00035 0.00013 0.00048 2.07478 R28 2.07384 0.00007 0.00053 -0.00021 0.00032 2.07416 R29 2.07655 -0.00007 -0.00020 0.00006 -0.00014 2.07641 R30 2.07779 0.00004 0.00003 0.00002 0.00005 2.07784 R31 2.67451 0.00261 0.00237 0.00123 0.00360 2.67811 R32 2.68273 0.00079 -0.00026 -0.00048 -0.00073 2.68200 R33 3.76221 0.00025 -0.00281 0.00146 -0.00135 3.76086 R34 2.65058 -0.00026 0.00055 -0.00080 -0.00025 2.65033 R35 2.88367 0.00049 0.00160 -0.00069 0.00091 2.88458 R36 2.05591 0.00023 -0.00002 0.00047 0.00045 2.05636 R37 2.62963 -0.00019 -0.00040 0.00013 -0.00026 2.62937 R38 2.05774 -0.00003 0.00004 -0.00009 -0.00005 2.05769 R39 2.63029 -0.00036 -0.00093 0.00040 -0.00053 2.62976 R40 2.05603 0.00026 0.00022 0.00024 0.00046 2.05649 R41 2.65162 -0.00061 0.00002 -0.00080 -0.00078 2.65084 R42 2.88408 -0.00018 0.00015 -0.00200 -0.00185 2.88223 R43 2.07135 -0.00074 -0.00038 -0.00055 -0.00094 2.07042 R44 2.91564 -0.00030 -0.00009 -0.00074 -0.00082 2.91482 R45 2.91573 -0.00056 0.00007 -0.00088 -0.00081 2.91492 R46 2.07215 -0.00047 -0.00037 -0.00017 -0.00054 2.07161 R47 2.07505 0.00027 0.00001 0.00057 0.00057 2.07562 R48 2.07209 0.00039 0.00006 0.00034 0.00041 2.07249 R49 2.07079 0.00039 -0.00038 0.00030 -0.00008 2.07071 R50 2.07434 0.00014 0.00027 0.00021 0.00049 2.07483 R51 2.07530 0.00016 0.00016 0.00010 0.00027 2.07556 R52 2.06494 -0.00017 0.00048 -0.00008 0.00041 2.06535 R53 2.91310 -0.00039 0.00004 -0.00052 -0.00048 2.91262 R54 2.91732 -0.00027 -0.00040 -0.00056 -0.00096 2.91637 R55 2.06733 -0.00047 -0.00020 0.00009 -0.00011 2.06722 R56 2.07605 0.00012 0.00007 0.00017 0.00024 2.07629 R57 2.07513 0.00006 -0.00008 -0.00007 -0.00014 2.07499 R58 2.06934 -0.00005 0.00019 -0.00020 -0.00002 2.06932 R59 2.07622 0.00007 -0.00014 0.00020 0.00006 2.07628 R60 2.07439 0.00020 0.00021 0.00016 0.00037 2.07476 R61 2.68779 -0.00010 -0.00011 -0.00092 -0.00102 2.68677 R62 2.68161 -0.00064 -0.00006 0.00010 0.00003 2.68164 R63 3.83281 -0.00179 -0.00118 -0.00312 -0.00430 3.82851 R64 2.64787 -0.00030 0.00072 -0.00090 -0.00018 2.64769 R65 2.88364 0.00079 0.00089 -0.00011 0.00078 2.88442 R66 2.05442 0.00012 0.00029 -0.00003 0.00026 2.05468 R67 2.63374 0.00022 -0.00075 0.00068 -0.00006 2.63368 R68 2.05814 -0.00004 -0.00001 -0.00004 -0.00005 2.05809 R69 2.62660 0.00005 0.00019 -0.00009 0.00010 2.62670 R70 2.05742 0.00017 0.00023 -0.00003 0.00020 2.05763 R71 2.65465 -0.00022 -0.00023 0.00011 -0.00013 2.65453 R72 2.88675 -0.00072 -0.00064 -0.00009 -0.00072 2.88603 R73 2.06077 -0.00006 -0.00048 0.00005 -0.00042 2.06035 R74 2.91318 -0.00029 -0.00097 0.00027 -0.00070 2.91248 R75 2.91542 0.00014 -0.00010 0.00012 0.00003 2.91545 R76 2.06818 0.00057 0.00036 -0.00021 0.00015 2.06834 R77 2.07629 -0.00001 0.00006 -0.00004 0.00003 2.07631 R78 2.07592 0.00001 0.00001 -0.00003 -0.00002 2.07590 R79 2.07509 -0.00004 0.00046 -0.00026 0.00021 2.07530 R80 2.07650 0.00014 0.00006 0.00011 0.00017 2.07667 R81 2.07402 0.00033 0.00005 0.00043 0.00048 2.07450 R82 2.07404 0.00013 0.00037 0.00002 0.00039 2.07443 R83 2.07621 -0.00005 0.00008 -0.00016 -0.00008 2.07613 R84 2.07416 0.00044 0.00044 0.00029 0.00073 2.07490 R85 2.91546 0.00032 -0.00081 0.00130 0.00049 2.91594 R86 2.07395 0.00020 -0.00031 0.00073 0.00042 2.07437 R87 2.90665 -0.00017 0.00004 -0.00028 -0.00024 2.90641 R88 2.07447 -0.00007 -0.00012 -0.00004 -0.00016 2.07431 R89 2.07552 -0.00010 0.00004 -0.00016 -0.00011 2.07540 R90 2.07583 0.00012 -0.00011 0.00027 0.00016 2.07599 R91 2.65116 -0.00022 0.00069 -0.00091 -0.00022 2.65095 R92 2.87543 -0.00039 -0.00071 -0.00046 -0.00117 2.87427 R93 2.68111 0.00049 -0.00216 0.00235 0.00019 2.68130 R94 2.05477 -0.00010 0.00048 -0.00033 0.00014 2.05492 R95 2.63206 -0.00023 -0.00111 0.00062 -0.00049 2.63157 R96 2.05782 0.00001 0.00006 -0.00005 0.00001 2.05783 R97 2.62857 -0.00079 0.00009 -0.00082 -0.00073 2.62784 R98 2.05736 0.00005 -0.00005 0.00014 0.00009 2.05745 R99 2.65091 0.00031 0.00038 0.00006 0.00045 2.65136 R100 2.88845 0.00022 0.00082 -0.00004 0.00078 2.88923 R101 2.68178 0.00160 0.00078 0.00065 0.00143 2.68321 R102 2.06502 -0.00013 -0.00027 0.00082 0.00055 2.06557 R103 2.91155 0.00005 0.00002 0.00012 0.00014 2.91169 R104 2.91414 -0.00016 -0.00044 0.00003 -0.00041 2.91373 R105 2.07032 -0.00029 -0.00035 -0.00022 -0.00058 2.06974 R106 2.07666 0.00010 0.00013 0.00004 0.00016 2.07683 R107 2.07602 0.00004 0.00005 -0.00001 0.00004 2.07606 R108 2.07471 0.00000 0.00002 0.00000 0.00002 2.07473 R109 2.07637 0.00004 0.00002 0.00002 0.00005 2.07641 R110 2.07542 -0.00002 -0.00006 0.00004 -0.00002 2.07540 R111 2.08528 0.00021 -0.00366 0.00283 -0.00083 2.08445 R112 2.90503 -0.00024 0.00128 -0.00160 -0.00033 2.90471 R113 2.90199 0.00001 -0.00030 0.00069 0.00039 2.90238 R114 2.07383 -0.00001 -0.00016 0.00019 0.00004 2.07386 R115 2.07511 -0.00003 0.00033 -0.00029 0.00004 2.07515 R116 2.07489 0.00017 -0.00021 0.00040 0.00018 2.07508 R117 2.07222 -0.00065 0.00020 -0.00093 -0.00073 2.07148 R118 2.07581 0.00016 0.00000 0.00021 0.00021 2.07601 R119 2.07287 -0.00045 0.00016 -0.00075 -0.00060 2.07228 R120 4.79979 0.00123 0.01259 -0.00615 0.00643 4.80622 R121 3.80458 0.00119 0.00629 -0.00169 0.00460 3.80918 R122 5.15534 -0.00046 0.00287 -0.00499 -0.00212 5.15322 A1 2.09718 0.00070 0.00086 0.00084 0.00169 2.09888 A2 2.12258 -0.00061 -0.00450 0.00098 -0.00352 2.11907 A3 2.06320 -0.00009 0.00366 -0.00190 0.00176 2.06497 A4 2.06890 0.00015 0.00019 -0.00019 0.00001 2.06891 A5 2.16363 -0.00084 0.00065 -0.00116 -0.00051 2.16312 A6 2.05063 0.00069 -0.00083 0.00134 0.00051 2.05114 A7 2.07728 0.00004 -0.00001 -0.00015 -0.00016 2.07713 A8 2.12149 -0.00020 -0.00047 -0.00017 -0.00064 2.12085 A9 2.08430 0.00016 0.00051 0.00031 0.00082 2.08512 A10 2.09825 -0.00009 -0.00004 -0.00025 -0.00029 2.09796 A11 2.08561 0.00009 0.00019 0.00013 0.00032 2.08593 A12 2.09932 0.00000 -0.00015 0.00012 -0.00003 2.09929 A13 2.09208 -0.00001 -0.00095 0.00074 -0.00021 2.09187 A14 2.11492 0.00008 0.00050 -0.00027 0.00024 2.11515 A15 2.07616 -0.00007 0.00046 -0.00047 -0.00002 2.07614 A16 2.07795 -0.00081 -0.00123 -0.00037 -0.00159 2.07635 A17 2.14540 0.00211 0.00245 0.00075 0.00320 2.14860 A18 2.05978 -0.00130 -0.00128 -0.00039 -0.00166 2.05812 A19 1.88056 0.00018 -0.00144 0.00065 -0.00079 1.87977 A20 1.94508 0.00014 -0.00127 0.00041 -0.00086 1.94421 A21 1.95415 -0.00037 0.00198 -0.00158 0.00040 1.95454 A22 1.87558 -0.00011 0.00065 -0.00066 -0.00001 1.87557 A23 1.86197 0.00003 0.00024 0.00033 0.00056 1.86254 A24 1.94170 0.00013 -0.00018 0.00089 0.00070 1.94240 A25 1.93750 -0.00007 0.00013 -0.00100 -0.00087 1.93663 A26 1.92686 0.00022 -0.00034 0.00108 0.00073 1.92759 A27 1.92117 -0.00003 0.00024 -0.00009 0.00015 1.92132 A28 1.89693 -0.00009 -0.00014 -0.00015 -0.00029 1.89665 A29 1.89101 0.00004 -0.00020 0.00038 0.00018 1.89119 A30 1.88925 -0.00007 0.00030 -0.00021 0.00009 1.88934 A31 1.93595 -0.00008 0.00021 -0.00038 -0.00017 1.93578 A32 1.91757 0.00005 -0.00046 0.00057 0.00011 1.91768 A33 1.94266 -0.00010 0.00047 -0.00077 -0.00030 1.94236 A34 1.89547 0.00003 -0.00001 0.00014 0.00013 1.89559 A35 1.88829 0.00006 0.00023 -0.00012 0.00010 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-3.12202 D247 3.13592 -0.00006 0.00229 -0.00375 -0.00145 3.13447 D248 0.00061 -0.00027 0.00287 -0.00855 -0.00567 -0.00506 D249 0.00242 0.00001 0.00069 -0.00027 0.00042 0.00284 D250 -3.13289 -0.00019 0.00126 -0.00507 -0.00380 -3.13669 D251 3.10976 0.00029 0.00212 0.00248 0.00461 3.11438 D252 -0.03224 0.00022 0.00038 0.00437 0.00475 -0.02749 D253 -0.02560 0.00008 0.00270 -0.00228 0.00043 -0.02517 D254 3.11558 0.00001 0.00096 -0.00039 0.00056 3.11614 D255 -3.05739 -0.00001 0.00239 -0.01750 -0.01511 -3.07249 D256 1.16745 -0.00039 0.00235 -0.02087 -0.01852 1.14894 D257 -1.01655 -0.00009 0.00240 -0.01768 -0.01527 -1.03183 D258 0.08464 0.00006 0.00424 -0.01949 -0.01525 0.06939 D259 -1.97371 -0.00031 0.00420 -0.02286 -0.01866 -1.99236 D260 2.12547 -0.00002 0.00425 -0.01967 -0.01542 2.11006 D261 0.04454 0.00007 -0.00647 0.00805 0.00156 0.04611 D262 3.13173 0.00085 -0.01106 0.02233 0.01127 -3.14018 D263 -3.09749 0.00000 -0.00837 0.01007 0.00171 -3.09578 D264 -0.01030 0.00078 -0.01295 0.02436 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-0.95467 0.00023 0.02097 -0.02457 -0.00361 -0.95828 D301 -3.04923 0.00048 -0.00330 0.01468 0.01141 -3.03782 D302 -0.18772 0.00230 0.00131 0.01743 0.01871 -0.16901 D303 -2.09724 -0.00006 0.00541 0.01391 0.01932 -2.07792 D304 1.10204 -0.00094 0.01020 -0.00119 0.00901 1.11105 D305 -0.45222 0.00025 0.00080 0.01159 0.01239 -0.43984 D306 2.74705 -0.00062 0.00559 -0.00351 0.00208 2.74913 D307 -2.66826 0.00032 0.00967 -0.00704 0.00262 -2.66564 D308 1.88584 0.00330 0.01775 -0.00877 0.00899 1.89483 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.346011 0.001800 NO RMS Displacement 0.064538 0.001200 NO Predicted change in Energy=-5.567029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 04:29:07 2017, MaxMem= 2147483648 cpu: 43.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.37D-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 6 0 -3.632987 -0.387257 -1.082381 2 6 0 -3.930194 -1.764845 -1.256189 3 6 0 -5.196255 -2.120914 -1.743227 4 1 0 -5.430264 -3.174294 -1.884597 5 6 0 -6.161690 -1.159956 -2.032120 6 1 0 -7.142655 -1.461214 -2.396656 7 6 0 -5.864805 0.187896 -1.847394 8 1 0 -6.616776 0.943517 -2.067529 9 6 0 -4.605881 0.597347 -1.387677 10 6 0 -4.358515 2.091947 -1.220710 11 1 0 -3.298791 2.229340 -0.980496 12 6 0 -5.176482 2.669601 -0.050172 13 1 0 -4.926427 2.164744 0.889501 14 1 0 -6.252747 2.550179 -0.238149 15 1 0 -4.964318 3.741079 0.065695 16 6 0 -4.621711 2.869259 -2.524330 17 1 0 -4.014950 2.470465 -3.347607 18 1 0 -4.369452 3.929506 -2.384473 19 1 0 -5.678624 2.810248 -2.817356 20 6 0 -2.953512 -2.894133 -0.938254 21 1 0 -2.109638 -2.461847 -0.389370 22 6 0 -3.562583 -3.983251 -0.034214 23 1 0 -3.975328 -3.547955 0.883223 24 1 0 -2.785295 -4.708482 0.242595 25 1 0 -4.364799 -4.533549 -0.543197 26 6 0 -2.393232 -3.513511 -2.232963 27 1 0 -1.910276 -2.749799 -2.856033 28 1 0 -3.200595 -3.972939 -2.819844 29 1 0 -1.652051 -4.290480 -1.996387 30 6 0 -2.355609 1.100782 1.341525 31 6 0 -1.891197 2.415560 1.594755 32 6 0 -2.404188 3.105539 2.702800 33 1 0 -2.064410 4.122390 2.889067 34 6 0 -3.336742 2.523440 3.555737 35 1 0 -3.731654 3.082623 4.402509 36 6 0 -3.746342 1.213614 3.325161 37 1 0 -4.454105 0.741277 4.003580 38 6 0 -3.260868 0.473669 2.236795 39 6 0 -0.870339 3.150336 0.729878 40 1 0 -0.507124 2.465446 -0.044317 41 6 0 0.349436 3.592882 1.563829 42 1 0 0.832178 2.730650 2.038458 43 1 0 0.053496 4.308380 2.342870 44 1 0 1.083867 4.084571 0.914490 45 6 0 -1.504393 4.369286 0.028824 46 1 0 -2.350940 4.077947 -0.602993 47 1 0 -0.759053 4.870979 -0.602261 48 1 0 -1.865579 5.092559 0.772312 49 6 0 -3.746644 -0.966507 2.109597 50 1 0 -3.183817 -1.449423 1.306770 51 6 0 -5.245564 -1.025250 1.755519 52 1 0 -5.457683 -0.498098 0.820749 53 1 0 -5.839255 -0.568072 2.559083 54 1 0 -5.568633 -2.068799 1.644545 55 6 0 -3.475254 -1.770655 3.398547 56 1 0 -2.423816 -1.702192 3.696710 57 1 0 -3.725454 -2.827940 3.235053 58 1 0 -4.093496 -1.404026 4.228474 59 6 0 3.302442 0.536347 -1.160825 60 6 0 3.739665 1.834800 -1.540697 61 6 0 4.796320 1.964861 -2.451540 62 1 0 5.137643 2.955298 -2.742623 63 6 0 5.427869 0.844038 -2.987496 64 1 0 6.255648 0.961877 -3.685365 65 6 0 4.985250 -0.424487 -2.631127 66 1 0 5.469048 -1.301707 -3.057761 67 6 0 3.921229 -0.605785 -1.732119 68 6 0 3.509831 -2.049097 -1.449259 69 1 0 2.622807 -2.041070 -0.815339 70 6 0 4.600147 -2.810048 -0.669827 71 1 0 4.815310 -2.314859 0.282255 72 1 0 5.526933 -2.865130 -1.257413 73 1 0 4.265884 -3.834860 -0.458225 74 6 0 3.142755 -2.801514 -2.745146 75 1 0 2.376297 -2.260863 -3.316358 76 1 0 2.756323 -3.801103 -2.501974 77 1 0 4.020546 -2.926301 -3.392472 78 6 0 1.777637 3.371689 -1.844484 79 1 0 1.074684 2.530395 -1.788652 80 1 0 2.039251 3.531440 -2.899497 81 1 0 1.264839 4.268549 -1.472655 82 6 0 3.049644 3.091595 -1.017108 83 1 0 2.726503 2.888072 0.012032 84 6 0 3.939574 4.344865 -0.964144 85 1 0 4.882578 4.141566 -0.440400 86 1 0 3.408934 5.145191 -0.431164 87 1 0 4.177051 4.720478 -1.968815 88 6 0 2.212914 -2.197240 1.774297 89 6 0 2.923914 -3.028803 2.652300 90 1 0 2.525396 -4.010134 2.898558 91 6 0 4.130673 -2.622130 3.215856 92 1 0 4.673171 -3.284373 3.888880 93 6 0 4.628273 -1.357955 2.919195 94 1 0 5.567765 -1.030234 3.361172 95 6 0 3.944894 -0.484503 2.059783 96 6 0 4.572629 0.892028 1.839126 97 1 0 3.904480 1.486839 1.211001 98 6 0 5.921280 0.786699 1.101488 99 1 0 5.795970 0.305839 0.125443 100 1 0 6.640416 0.202468 1.692537 101 1 0 6.342958 1.788500 0.941752 102 6 0 4.720679 1.662117 3.166697 103 1 0 3.750783 1.758492 3.672065 104 1 0 5.116284 2.668648 2.972449 105 1 0 5.412757 1.152406 3.850354 106 6 0 0.876433 -2.689598 1.240600 107 1 0 0.744912 -2.236288 0.243647 108 6 0 0.772737 -4.208325 1.027518 109 1 0 1.622671 -4.586491 0.445297 110 1 0 -0.154742 -4.436124 0.485519 111 1 0 0.738609 -4.751146 1.981440 112 6 0 -0.272784 -2.175663 2.120414 113 1 0 -0.250377 -1.082852 2.203323 114 1 0 -0.186117 -2.600626 3.129757 115 1 0 -1.244310 -2.464914 1.702077 116 33 0 -1.884417 0.209119 -0.374182 117 33 0 1.842272 0.419295 0.238718 118 6 0 2.735115 -0.917090 1.455303 119 50 0 0.156740 -0.696030 -1.591956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735986 0.0391046 0.0365039 Leave Link 202 at Thu Oct 12 04:29:08 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9459.3590477143 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= -0.3442307333 Hartrees. Nuclear repulsion after empirical dispersion term = 9459.0148169809 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 04:29:08 2017, MaxMem= 2147483648 cpu: 1.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132548 LenP2D= 276256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.89D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.53D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8597178549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 04:34:39 2017, MaxMem= 2147483648 cpu: 2590.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 04:34:39 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006413 -0.001136 -0.004830 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78400843797 Leave Link 401 at Thu Oct 12 04:35:05 2017, MaxMem= 2147483648 cpu: 208.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63430842368 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63430842368 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-03 BMatP= 7.77D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 GapD= 0.438 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=6.75D-03 OVMax= 1.41D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.01D-04 CP: 9.99D-01 E= -6346.64717412031 Delta-E= -0.012865696635 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64717412031 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 7.77D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.179D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.178D-01 0.982D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.70D-05 MaxDP=9.29D-03 DE=-1.29D-02 OVMax= 2.46D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.60D-05 CP: 1.00D+00 9.11D-01 E= -6346.64577976733 Delta-E= 0.001394352979 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64717412031 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.33D-04 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.783D-03 0.758D+00 0.243D+00 Coeff-En: 0.000D+00 0.839D+00 0.161D+00 Coeff: -0.239D-03 0.814D+00 0.186D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=6.28D-03 DE= 1.39D-03 OVMax= 1.69D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 9.51D-01 4.74D-01 E= -6346.64727317839 Delta-E= -0.001493411051 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64727317839 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-05 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.192D-02 0.497D+00 0.861D-01 0.419D+00 Coeff-En: 0.000D+00 0.339D+00 0.000D+00 0.661D+00 Coeff: -0.192D-02 0.497D+00 0.860D-01 0.419D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.39D-03 DE=-1.49D-03 OVMax= 2.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 9.71D-01 3.12D-01 4.60D-01 E= -6346.64733635937 Delta-E= -0.000063180983 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64733635937 IErMin= 5 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 5.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.262D+00 0.243D-01 0.338D+00 0.377D+00 Coeff: -0.122D-02 0.262D+00 0.243D-01 0.338D+00 0.377D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.28D-04 DE=-6.32D-05 OVMax= 1.44D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64892483813 Delta-E= -0.001588478759 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64892483813 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.28D-04 DE=-1.59D-03 OVMax= 1.54D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -6346.64892446326 Delta-E= 0.000000374865 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64892483813 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 9.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00 0.519D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.20D-03 DE= 3.75D-07 OVMax= 2.98D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 1.00D+00 9.71D-01 E= -6346.64891513412 Delta-E= 0.000009329146 Rises=F Damp=F DIIS: error= 8.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64892483813 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-01 0.550D+00 0.391D+00 Coeff: 0.584D-01 0.550D+00 0.391D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=9.44D-04 DE= 9.33D-06 OVMax= 2.63D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 9.90D-01 3.67D-01 E= -6346.64893195221 Delta-E= -0.000016818090 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64893195221 IErMin= 4 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-02 0.393D+00 0.320D+00 0.290D+00 Coeff: -0.368D-02 0.393D+00 0.320D+00 0.290D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 9.24D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.58D-07 CP: 1.00D+00 9.97D-01 4.83D-01 5.44D-01 E= -6346.64893476019 Delta-E= -0.000002807979 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64893476019 IErMin= 5 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.250D+00 0.208D+00 0.222D+00 0.326D+00 Coeff: -0.642D-02 0.250D+00 0.208D+00 0.222D+00 0.326D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=6.71D-05 DE=-2.81D-06 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 9.99D-01 4.56D-01 4.64D-01 4.81D-01 E= -6346.64893493648 Delta-E= -0.000000176296 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64893493648 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.129D+00 0.108D+00 0.121D+00 0.224D+00 0.423D+00 Coeff: -0.432D-02 0.129D+00 0.108D+00 0.121D+00 0.224D+00 0.423D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.80D-08 MaxDP=3.07D-05 DE=-1.76D-07 OVMax= 4.12D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.00D+00 4.56D-01 4.62D-01 5.16D-01 CP: 6.98D-01 E= -6346.64893494833 Delta-E= -0.000000011845 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64893494833 IErMin= 7 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.419D-01 0.358D-01 0.423D-01 0.938D-01 0.286D+00 Coeff-Com: 0.501D+00 Coeff: -0.166D-02 0.419D-01 0.358D-01 0.423D-01 0.938D-01 0.286D+00 Coeff: 0.501D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=6.17D-06 DE=-1.18D-08 OVMax= 1.49D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.00D+00 4.55D-01 4.56D-01 4.90D-01 CP: 7.33D-01 7.66D-01 E= -6346.64893494809 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.64893494833 IErMin= 8 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-03 0.152D-01 0.133D-01 0.167D-01 0.439D-01 0.162D+00 Coeff-Com: 0.378D+00 0.372D+00 Coeff: -0.685D-03 0.152D-01 0.133D-01 0.167D-01 0.439D-01 0.162D+00 Coeff: 0.378D+00 0.372D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.89D-06 DE= 2.38D-10 OVMax= 6.48D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.00D+00 4.56D-01 4.56D-01 4.94D-01 CP: 7.32D-01 8.36D-01 6.52D-01 E= -6346.64893494851 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64893494851 IErMin= 9 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.312D-02 0.284D-02 0.391D-02 0.137D-01 0.571D-01 Coeff-Com: 0.156D+00 0.247D+00 0.517D+00 Coeff: -0.187D-03 0.312D-02 0.284D-02 0.391D-02 0.137D-01 0.571D-01 Coeff: 0.156D+00 0.247D+00 0.517D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.09D-06 DE=-4.17D-10 OVMax= 1.54D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.11D-09 CP: 1.00D+00 1.00D+00 4.56D-01 4.58D-01 4.99D-01 CP: 7.27D-01 8.18D-01 6.75D-01 6.59D-01 E= -6346.64893494872 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.64893494872 IErMin=10 ErrMin= 2.47D-08 ErrMax= 2.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04 0.341D-03 0.346D-03 0.717D-03 0.410D-02 0.201D-01 Coeff-Com: 0.549D-01 0.111D+00 0.316D+00 0.492D+00 Coeff: -0.430D-04 0.341D-03 0.346D-03 0.717D-03 0.410D-02 0.201D-01 Coeff: 0.549D-01 0.111D+00 0.316D+00 0.492D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=2.43D-07 DE=-2.09D-10 OVMax= 8.33D-07 SCF Done: E(RB97D) = -6346.64893495 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0026 KE= 6.329961370275D+03 PE=-3.395988211292D+04 EE= 1.182425699072D+04 Leave Link 502 at Thu Oct 12 04:43:23 2017, MaxMem= 2147483648 cpu: 3725.5 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132548 LenP2D= 276256. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 04:43:27 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 Thu Oct 12 04:43:27 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 04:44:33 2017, MaxMem= 2147483648 cpu: 530.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.77983721D-01-2.20131767D-01 1.26446270D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349612 0.000000580 -0.000120914 2 6 0.000446865 0.000130217 0.000227271 3 6 -0.000094298 0.000090859 -0.000133103 4 1 0.000060938 -0.000159453 0.000061490 5 6 0.000124743 0.000000448 0.000118216 6 1 0.000020170 -0.000014110 0.000006310 7 6 -0.000011407 -0.000052005 -0.000242274 8 1 -0.000037791 -0.000078892 0.000037371 9 6 0.000745834 0.000563908 -0.000301507 10 6 -0.000351930 0.000277419 -0.000139360 11 1 0.000138843 0.000092793 -0.000014346 12 6 0.000010675 -0.000107923 0.000078840 13 1 -0.000085760 0.000136222 -0.000219422 14 1 -0.000038017 -0.000002593 0.000026007 15 1 -0.000004314 0.000006219 -0.000034315 16 6 -0.000028663 0.000044706 -0.000006271 17 1 -0.000004515 -0.000026413 -0.000003487 18 1 -0.000014054 -0.000029461 -0.000003424 19 1 0.000012463 0.000048055 -0.000014397 20 6 0.000015690 -0.000051400 -0.000006672 21 1 -0.000163721 0.000045442 -0.000082691 22 6 -0.000145445 0.000117585 0.000061171 23 1 -0.000065245 0.000052935 0.000021412 24 1 0.000001312 0.000005191 0.000069715 25 1 -0.000117365 0.000088588 -0.000170486 26 6 0.000016600 -0.000040159 0.000071665 27 1 0.000109026 0.000073744 0.000049013 28 1 0.000052740 0.000007574 0.000014969 29 1 -0.000047701 0.000005485 -0.000033040 30 6 -0.000141848 -0.000697312 -0.000110745 31 6 0.000133690 0.000072253 -0.000360929 32 6 -0.000173151 0.000057062 0.000044369 33 1 0.000047001 -0.000024700 0.000027138 34 6 0.000009834 -0.000082373 -0.000139758 35 1 -0.000034724 -0.000008218 -0.000004219 36 6 0.000228870 0.000090729 0.000114595 37 1 -0.000051838 0.000129714 -0.000038807 38 6 0.000267251 -0.000097599 0.000278278 39 6 0.000170587 0.000295187 0.000245417 40 1 -0.000088623 0.000111099 0.000134133 41 6 -0.000111225 -0.000021253 0.000127243 42 1 0.000039328 0.000121373 -0.000061691 43 1 0.000005184 0.000016293 0.000009292 44 1 0.000201570 -0.000070459 -0.000186882 45 6 0.000082292 -0.000062425 -0.000041469 46 1 -0.000136655 -0.000204757 -0.000044571 47 1 0.000067200 0.000048901 -0.000092535 48 1 -0.000001916 0.000007842 -0.000026694 49 6 -0.000304001 0.000290911 0.000230007 50 1 -0.000040822 -0.000125675 -0.000225256 51 6 -0.000123725 -0.000040312 -0.000096171 52 1 -0.000258079 -0.000337910 0.000896147 53 1 0.000073189 0.000078712 0.000178307 54 1 0.000005063 -0.000050213 0.000038084 55 6 -0.000090691 -0.000204280 -0.000167924 56 1 0.000101021 0.000005723 0.000043549 57 1 0.000044607 -0.000018664 0.000067121 58 1 -0.000035229 -0.000181260 -0.000076094 59 6 0.000166331 -0.000676702 0.000518361 60 6 0.000062501 0.000347609 0.000254328 61 6 -0.000010972 -0.000063288 -0.000113126 62 1 0.000007152 -0.000017960 -0.000042384 63 6 -0.000102796 -0.000030410 0.000013095 64 1 0.000055005 0.000017642 0.000075183 65 6 0.000264842 0.000075553 0.000088326 66 1 0.000049952 0.000026099 0.000034750 67 6 -0.000204380 -0.000072206 0.000067054 68 6 0.000523015 0.000096797 0.000166432 69 1 -0.000287997 0.000100418 0.000357977 70 6 0.000004294 0.000057052 0.000098204 71 1 0.000074972 -0.000130134 -0.000095536 72 1 0.000026086 0.000101893 -0.000177544 73 1 0.000060981 0.000018081 -0.000022481 74 6 -0.000189009 0.000013506 -0.000130337 75 1 -0.000129067 0.000062018 0.000098777 76 1 0.000003945 -0.000014855 0.000066181 77 1 -0.000087922 -0.000056141 0.000094251 78 6 0.000055355 0.000156845 0.000023625 79 1 -0.000044472 0.000048665 -0.000135780 80 1 -0.000037442 -0.000041683 0.000000581 81 1 -0.000175770 0.000111410 0.000156000 82 6 0.000262412 0.000326740 0.000053631 83 1 -0.000117940 0.000008342 0.000071258 84 6 -0.000147682 0.000087700 0.000044613 85 1 -0.000037206 0.000009054 -0.000011034 86 1 0.000032515 -0.000015860 -0.000036335 87 1 -0.000021715 -0.000083300 -0.000069262 88 6 -0.000111892 -0.000658970 0.000224365 89 6 -0.000203725 0.000233977 -0.000097889 90 1 0.000155403 -0.000026918 -0.000081974 91 6 0.000165374 0.000318201 0.000042665 92 1 0.000059945 -0.000073106 -0.000105179 93 6 0.000052556 -0.000309924 0.000316297 94 1 -0.000079061 0.000055150 0.000092704 95 6 -0.000442300 0.000139875 -0.000522075 96 6 0.000380803 -0.000132941 -0.000028837 97 1 -0.000173245 0.000091204 -0.000308736 98 6 -0.000084814 0.000085390 -0.000070146 99 1 -0.000118571 -0.000110950 -0.000162131 100 1 0.000006076 0.000045826 -0.000073161 101 1 0.000036497 -0.000010355 0.000007065 102 6 -0.000083711 0.000029412 0.000065345 103 1 0.000010854 0.000001792 0.000013869 104 1 -0.000005564 0.000018997 0.000023946 105 1 0.000002537 -0.000114160 -0.000075532 106 6 0.000597772 0.000463060 -0.000297137 107 1 -0.000005516 -0.000218131 0.000222836 108 6 -0.000302508 -0.000032759 -0.000112156 109 1 -0.000046351 -0.000109249 -0.000033486 110 1 0.000038776 0.000008048 0.000066858 111 1 0.000036927 0.000046951 0.000088530 112 6 -0.000184659 0.000187232 -0.000214668 113 1 -0.000216797 0.000252096 -0.000239962 114 1 0.000072172 -0.000080317 0.000020156 115 1 0.000243382 -0.000129365 -0.000006142 116 33 -0.000973398 -0.000264808 0.000141836 117 33 -0.000154360 -0.000338832 -0.000654176 118 6 -0.000054721 -0.000064293 -0.000026826 119 50 0.000547683 -0.000088972 0.000257258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973398 RMS 0.000186051 Leave Link 716 at Thu Oct 12 04:44:33 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 0.003486715 RMS 0.000407908 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 = .40791D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 16 18 19 20 21 22 DE= -4.85D-04 DEPred=-5.57D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4090D-02 6.2841D-01 Trust test= 8.71D-01 RLast= 2.09D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00094 0.00227 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00233 0.00233 0.00235 0.00248 Eigenvalues --- 0.00256 0.00308 0.00386 0.00400 0.00418 Eigenvalues --- 0.00444 0.00454 0.00566 0.00720 0.00817 Eigenvalues --- 0.01019 0.01132 0.01160 0.01207 0.01237 Eigenvalues --- 0.01284 0.01305 0.01306 0.01322 0.01350 Eigenvalues --- 0.01445 0.01624 0.01749 0.01822 0.01930 Eigenvalues --- 0.01959 0.02007 0.02039 0.02113 0.02119 Eigenvalues --- 0.02123 0.02128 0.02129 0.02136 0.02139 Eigenvalues --- 0.02149 0.02156 0.02158 0.02166 0.02172 Eigenvalues --- 0.02185 0.02189 0.02200 0.02206 0.02404 Eigenvalues --- 0.02587 0.02932 0.03328 0.03559 0.03611 Eigenvalues --- 0.03649 0.03694 0.03743 0.03941 0.04146 Eigenvalues --- 0.04594 0.04615 0.04826 0.04842 0.04864 Eigenvalues --- 0.04869 0.04878 0.04903 0.04959 0.04992 Eigenvalues --- 0.05241 0.05347 0.05351 0.05356 0.05397 Eigenvalues --- 0.05400 0.05410 0.05416 0.05419 0.05422 Eigenvalues --- 0.05436 0.05452 0.05468 0.05472 0.05475 Eigenvalues --- 0.05478 0.05484 0.05520 0.05534 0.05536 Eigenvalues --- 0.05538 0.05557 0.05558 0.05563 0.05572 Eigenvalues --- 0.05574 0.05578 0.05579 0.05587 0.05602 Eigenvalues --- 0.05607 0.05610 0.05616 0.05620 0.05629 Eigenvalues --- 0.05649 0.05683 0.05717 0.05832 0.05990 Eigenvalues --- 0.07331 0.08932 0.10099 0.11307 0.11847 Eigenvalues --- 0.13772 0.14049 0.14436 0.14709 0.15100 Eigenvalues --- 0.15646 0.15940 0.15977 0.15990 0.15994 Eigenvalues --- 0.15998 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16015 0.16021 0.16032 0.16040 0.16043 Eigenvalues --- 0.16087 0.16102 0.16153 0.16174 0.16298 Eigenvalues --- 0.16598 0.16871 0.16910 0.16993 0.17117 Eigenvalues --- 0.17531 0.17814 0.17937 0.18303 0.18372 Eigenvalues --- 0.18384 0.18450 0.18462 0.18871 0.20418 Eigenvalues --- 0.20737 0.21718 0.22099 0.22137 0.22160 Eigenvalues --- 0.22317 0.22980 0.23443 0.23471 0.23530 Eigenvalues --- 0.23563 0.24586 0.24731 0.24811 0.24874 Eigenvalues --- 0.24915 0.24943 0.25098 0.25534 0.25921 Eigenvalues --- 0.27375 0.27786 0.28193 0.28247 0.28286 Eigenvalues --- 0.28299 0.28334 0.28344 0.28362 0.28389 Eigenvalues --- 0.28391 0.28449 0.28471 0.28474 0.28482 Eigenvalues --- 0.28620 0.28646 0.29115 0.29468 0.29532 Eigenvalues --- 0.29729 0.29899 0.29965 0.30217 0.30433 Eigenvalues --- 0.31077 0.33074 0.33241 0.33491 0.33623 Eigenvalues --- 0.33757 0.33774 0.33787 0.33793 0.33798 Eigenvalues --- 0.33803 0.33808 0.33823 0.33824 0.33824 Eigenvalues --- 0.33826 0.33829 0.33831 0.33841 0.33844 Eigenvalues --- 0.33848 0.33850 0.33851 0.33860 0.33863 Eigenvalues --- 0.33866 0.33881 0.33889 0.33894 0.33899 Eigenvalues --- 0.33901 0.33910 0.33917 0.33927 0.33935 Eigenvalues --- 0.33945 0.33946 0.33953 0.33957 0.33981 Eigenvalues --- 0.33986 0.34027 0.34045 0.34064 0.34105 Eigenvalues --- 0.34144 0.34145 0.34181 0.34206 0.34232 Eigenvalues --- 0.34258 0.34261 0.34305 0.34465 0.34499 Eigenvalues --- 0.34539 0.34765 0.34909 0.34926 0.34939 Eigenvalues --- 0.34942 0.34943 0.34984 0.34993 0.35029 Eigenvalues --- 0.35035 0.35041 0.35076 0.35079 0.35977 Eigenvalues --- 0.36957 0.37502 0.39024 0.39652 0.40222 Eigenvalues --- 0.40513 0.40723 0.42266 0.42332 0.43085 Eigenvalues --- 0.43216 0.43830 0.44322 0.45102 0.45346 Eigenvalues --- 0.45355 0.45473 0.45525 0.45599 0.45707 Eigenvalues --- 0.45920 0.46368 0.46666 0.46718 0.46825 Eigenvalues --- 0.46928 0.49322 0.62064 0.78495 0.86766 Eigenvalues --- 2.31017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.59017847D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.08D-04 SmlDif= 1.00D-05 RMS Error= 0.7905415481D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62953 0.21317 0.07860 -0.09320 0.17190 Iteration 1 RMS(Cart)= 0.06776777 RMS(Int)= 0.00065920 Iteration 2 RMS(Cart)= 0.00175973 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 ITry= 1 IFail=0 DXMaxC= 2.91D-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 2.68334 -0.00038 0.00021 -0.00068 -0.00047 2.68286 R2 2.67860 0.00068 0.00004 -0.00030 -0.00026 2.67834 R3 3.73894 -0.00088 -0.00007 -0.00172 -0.00178 3.73716 R4 2.65027 -0.00015 0.00020 -0.00080 -0.00060 2.64967 R5 2.88472 -0.00045 0.00017 0.00016 0.00033 2.88505 R6 2.05655 0.00013 -0.00003 0.00009 0.00006 2.05661 R7 2.63138 -0.00023 -0.00010 0.00059 0.00049 2.63187 R8 2.05792 -0.00002 0.00002 -0.00007 -0.00005 2.05788 R9 2.63138 -0.00005 0.00001 0.00010 0.00012 2.63150 R10 2.05701 -0.00004 -0.00003 0.00005 0.00002 2.05703 R11 2.64823 0.00020 0.00004 -0.00002 0.00001 2.64825 R12 2.88014 0.00033 0.00009 -0.00012 -0.00002 2.88012 R13 2.06974 0.00014 0.00013 -0.00050 -0.00037 2.06938 R14 2.91098 -0.00004 0.00008 -0.00035 -0.00027 2.91071 R15 2.91098 0.00005 -0.00003 0.00033 0.00030 2.91128 R16 2.07043 -0.00027 -0.00010 0.00042 0.00032 2.07075 R17 2.07693 0.00003 -0.00001 0.00001 0.00000 2.07693 R18 2.07569 0.00000 -0.00001 0.00003 0.00002 2.07572 R19 2.07438 0.00001 0.00000 -0.00001 -0.00001 2.07437 R20 2.07639 -0.00003 -0.00002 0.00008 0.00006 2.07645 R21 2.07561 -0.00001 -0.00003 0.00003 0.00001 2.07562 R22 2.07032 -0.00015 -0.00008 0.00079 0.00071 2.07103 R23 2.91191 -0.00006 0.00010 -0.00036 -0.00026 2.91165 R24 2.91154 -0.00005 -0.00003 0.00025 0.00022 2.91175 R25 2.07141 0.00006 -0.00001 0.00005 0.00003 2.07145 R26 2.07591 0.00002 0.00001 0.00002 0.00002 2.07594 R27 2.07478 0.00012 -0.00002 0.00005 0.00003 2.07481 R28 2.07416 0.00007 0.00006 -0.00023 -0.00017 2.07399 R29 2.07641 -0.00005 -0.00002 0.00013 0.00011 2.07652 R30 2.07784 -0.00004 -0.00001 -0.00003 -0.00003 2.07780 R31 2.67811 0.00042 -0.00061 0.00170 0.00109 2.67920 R32 2.68200 0.00135 -0.00003 0.00077 0.00074 2.68273 R33 3.76086 0.00028 -0.00114 0.00543 0.00429 3.76514 R34 2.65033 -0.00013 0.00020 -0.00043 -0.00024 2.65010 R35 2.88458 0.00024 0.00007 -0.00029 -0.00021 2.88436 R36 2.05636 0.00000 -0.00011 0.00019 0.00008 2.05643 R37 2.62937 -0.00031 0.00002 -0.00031 -0.00030 2.62907 R38 2.05769 0.00001 0.00002 -0.00006 -0.00003 2.05765 R39 2.62976 -0.00017 -0.00002 -0.00018 -0.00020 2.62956 R40 2.05649 -0.00005 -0.00007 0.00003 -0.00004 2.05645 R41 2.65084 0.00020 0.00022 -0.00040 -0.00018 2.65066 R42 2.88223 0.00066 0.00055 -0.00088 -0.00032 2.88191 R43 2.07042 -0.00019 0.00021 -0.00072 -0.00051 2.06990 R44 2.91482 0.00006 0.00020 -0.00031 -0.00011 2.91471 R45 2.91492 -0.00008 0.00017 -0.00023 -0.00006 2.91487 R46 2.07161 -0.00011 0.00003 0.00010 0.00013 2.07173 R47 2.07562 0.00002 -0.00013 0.00017 0.00004 2.07566 R48 2.07249 0.00021 -0.00004 -0.00009 -0.00013 2.07236 R49 2.07071 0.00018 0.00001 -0.00001 0.00000 2.07071 R50 2.07483 0.00012 -0.00004 -0.00011 -0.00015 2.07468 R51 2.07556 -0.00001 -0.00003 -0.00001 -0.00004 2.07552 R52 2.06535 0.00020 0.00013 -0.00008 0.00005 2.06540 R53 2.91262 0.00005 0.00016 -0.00034 -0.00018 2.91244 R54 2.91637 0.00010 0.00014 0.00016 0.00030 2.91667 R55 2.06722 -0.00089 -0.00001 -0.00027 -0.00028 2.06695 R56 2.07629 0.00012 -0.00004 0.00013 0.00009 2.07638 R57 2.07499 0.00004 0.00003 -0.00008 -0.00006 2.07493 R58 2.06932 0.00011 0.00010 -0.00056 -0.00047 2.06886 R59 2.07628 0.00000 -0.00006 0.00025 0.00019 2.07647 R60 2.07476 -0.00010 -0.00005 -0.00009 -0.00014 2.07462 R61 2.68677 0.00060 0.00014 0.00087 0.00102 2.68778 R62 2.68164 -0.00057 -0.00023 0.00016 -0.00008 2.68156 R63 3.82851 -0.00091 -0.00034 0.00368 0.00333 3.83185 R64 2.64769 0.00008 0.00028 -0.00094 -0.00067 2.64702 R65 2.88442 0.00064 0.00003 -0.00032 -0.00028 2.88414 R66 2.05468 0.00000 0.00002 -0.00020 -0.00018 2.05450 R67 2.63368 0.00009 -0.00015 0.00066 0.00052 2.63419 R68 2.05809 0.00000 0.00001 -0.00004 -0.00002 2.05807 R69 2.62670 0.00005 0.00012 -0.00077 -0.00065 2.62604 R70 2.05763 -0.00001 0.00000 -0.00008 -0.00008 2.05755 R71 2.65453 0.00010 -0.00007 0.00044 0.00037 2.65490 R72 2.88603 -0.00016 0.00001 0.00004 0.00005 2.88608 R73 2.06035 0.00044 0.00016 0.00014 0.00030 2.06065 R74 2.91248 -0.00001 -0.00006 0.00053 0.00047 2.91294 R75 2.91545 -0.00002 -0.00006 0.00020 0.00015 2.91560 R76 2.06834 -0.00013 0.00007 -0.00045 -0.00038 2.06796 R77 2.07631 0.00011 0.00002 0.00005 0.00007 2.07638 R78 2.07590 -0.00004 0.00001 -0.00012 -0.00011 2.07579 R79 2.07530 0.00007 0.00008 -0.00027 -0.00019 2.07510 R80 2.07667 0.00003 -0.00004 0.00012 0.00009 2.07676 R81 2.07450 -0.00012 -0.00013 0.00030 0.00016 2.07466 R82 2.07443 -0.00001 0.00004 -0.00037 -0.00033 2.07410 R83 2.07613 -0.00002 0.00005 -0.00019 -0.00014 2.07599 R84 2.07490 0.00023 -0.00002 -0.00024 -0.00026 2.07464 R85 2.91594 0.00019 -0.00041 0.00165 0.00124 2.91718 R86 2.07437 0.00010 -0.00020 0.00048 0.00028 2.07466 R87 2.90641 -0.00011 0.00012 -0.00064 -0.00052 2.90589 R88 2.07431 -0.00004 0.00001 -0.00002 -0.00001 2.07430 R89 2.07540 -0.00004 0.00005 -0.00024 -0.00019 2.07522 R90 2.07599 0.00003 -0.00008 0.00033 0.00025 2.07624 R91 2.65095 -0.00012 0.00026 -0.00112 -0.00086 2.65009 R92 2.87427 -0.00013 0.00008 0.00021 0.00029 2.87456 R93 2.68130 -0.00026 -0.00072 0.00163 0.00091 2.68221 R94 2.05492 -0.00005 0.00014 -0.00080 -0.00066 2.05425 R95 2.63157 0.00033 -0.00020 0.00157 0.00137 2.63294 R96 2.05783 0.00001 0.00001 -0.00002 -0.00001 2.05782 R97 2.62784 -0.00012 0.00031 -0.00097 -0.00066 2.62718 R98 2.05745 -0.00001 -0.00004 0.00014 0.00010 2.05755 R99 2.65136 0.00019 -0.00008 0.00064 0.00056 2.65192 R100 2.88923 -0.00003 0.00002 -0.00022 -0.00020 2.88903 R101 2.68321 -0.00090 -0.00025 -0.00067 -0.00092 2.68229 R102 2.06557 0.00033 -0.00008 0.00039 0.00031 2.06588 R103 2.91169 -0.00001 -0.00004 0.00018 0.00013 2.91182 R104 2.91373 -0.00001 -0.00003 0.00037 0.00034 2.91407 R105 2.06974 0.00020 0.00010 -0.00005 0.00004 2.06978 R106 2.07683 -0.00006 -0.00001 -0.00011 -0.00011 2.07671 R107 2.07606 0.00000 0.00001 -0.00007 -0.00006 2.07601 R108 2.07473 0.00000 -0.00001 0.00004 0.00003 2.07476 R109 2.07641 0.00001 0.00000 0.00002 0.00002 2.07643 R110 2.07540 0.00001 -0.00001 0.00002 0.00001 2.07541 R111 2.08445 -0.00029 -0.00102 0.00469 0.00367 2.08811 R112 2.90471 0.00010 0.00052 -0.00196 -0.00144 2.90327 R113 2.90238 -0.00010 -0.00015 -0.00043 -0.00058 2.90180 R114 2.07386 0.00002 -0.00008 0.00035 0.00028 2.07414 R115 2.07515 -0.00007 0.00010 -0.00053 -0.00043 2.07472 R116 2.07508 0.00005 -0.00013 0.00053 0.00041 2.07548 R117 2.07148 0.00023 0.00033 -0.00118 -0.00085 2.07063 R118 2.07601 0.00005 -0.00007 0.00026 0.00020 2.07621 R119 2.07228 -0.00018 0.00027 -0.00088 -0.00061 2.07167 R120 4.80622 0.00028 0.00127 0.00033 0.00160 4.80783 R121 3.80918 -0.00081 -0.00023 -0.00325 -0.00349 3.80569 R122 5.15322 -0.00053 0.00015 0.00078 0.00093 5.15415 A1 2.09888 0.00015 -0.00001 0.00068 0.00067 2.09955 A2 2.11907 -0.00041 0.00000 -0.00189 -0.00189 2.11717 A3 2.06497 0.00027 0.00004 0.00119 0.00123 2.06619 A4 2.06891 0.00012 -0.00010 0.00005 -0.00004 2.06887 A5 2.16312 0.00034 0.00054 -0.00234 -0.00181 2.16132 A6 2.05114 -0.00047 -0.00044 0.00228 0.00184 2.05298 A7 2.07713 -0.00010 -0.00001 -0.00001 -0.00002 2.07710 A8 2.12085 -0.00003 0.00006 -0.00035 -0.00029 2.12056 A9 2.08512 0.00013 -0.00005 0.00035 0.00030 2.08542 A10 2.09796 -0.00006 0.00005 -0.00031 -0.00026 2.09769 A11 2.08593 0.00008 0.00000 0.00020 0.00020 2.08613 A12 2.09929 -0.00002 -0.00005 0.00011 0.00006 2.09935 A13 2.09187 -0.00016 -0.00019 0.00069 0.00050 2.09237 A14 2.11515 0.00017 0.00004 -0.00016 -0.00011 2.11504 A15 2.07614 -0.00001 0.00015 -0.00053 -0.00038 2.07576 A16 2.07635 -0.00049 0.00001 -0.00046 -0.00045 2.07590 A17 2.14860 0.00114 -0.00031 0.00082 0.00051 2.14911 A18 2.05812 -0.00065 0.00031 -0.00038 -0.00007 2.05805 A19 1.87977 0.00002 -0.00002 -0.00001 -0.00002 1.87974 A20 1.94421 0.00007 -0.00025 0.00136 0.00111 1.94532 A21 1.95454 -0.00002 0.00052 -0.00200 -0.00148 1.95307 A22 1.87557 0.00006 0.00014 -0.00092 -0.00079 1.87478 A23 1.86254 -0.00002 -0.00015 0.00046 0.00031 1.86285 A24 1.94240 -0.00012 -0.00025 0.00107 0.00082 1.94322 A25 1.93663 0.00005 0.00025 -0.00093 -0.00068 1.93595 A26 1.92759 0.00004 -0.00030 0.00123 0.00093 1.92852 A27 1.92132 -0.00005 0.00006 -0.00037 -0.00030 1.92102 A28 1.89665 -0.00004 0.00003 -0.00003 0.00001 1.89665 A29 1.89119 0.00001 -0.00011 0.00039 0.00028 1.89147 A30 1.88934 -0.00001 0.00007 -0.00029 -0.00022 1.88912 A31 1.93578 -0.00003 0.00012 -0.00049 -0.00037 1.93540 A32 1.91768 -0.00001 -0.00017 0.00073 0.00056 1.91824 A33 1.94236 0.00006 0.00024 -0.00085 -0.00061 1.94175 A34 1.89559 0.00002 -0.00004 0.00012 0.00009 1.89568 A35 1.88839 -0.00001 0.00004 -0.00023 -0.00019 1.88820 A36 1.88254 -0.00003 -0.00020 0.00075 0.00055 1.88309 A37 1.88101 0.00007 0.00022 -0.00016 0.00006 1.88107 A38 1.97379 -0.00073 0.00007 -0.00016 -0.00009 1.97370 A39 1.93375 0.00040 -0.00003 -0.00006 -0.00009 1.93367 A40 1.86441 0.00021 -0.00012 0.00005 -0.00006 1.86434 A41 1.87499 -0.00023 -0.00019 0.00028 0.00009 1.87508 A42 1.93116 0.00029 0.00003 0.00007 0.00010 1.93125 A43 1.93820 -0.00002 0.00017 -0.00052 -0.00035 1.93785 A44 1.91216 0.00012 0.00009 -0.00034 -0.00025 1.91191 A45 1.95097 -0.00026 -0.00016 0.00051 0.00036 1.95133 A46 1.89410 -0.00001 -0.00001 0.00005 0.00003 1.89413 A47 1.88801 0.00007 -0.00010 0.00030 0.00020 1.88821 A48 1.87855 0.00011 0.00001 0.00001 0.00002 1.87857 A49 1.93619 -0.00010 -0.00010 0.00026 0.00015 1.93635 A50 1.92807 0.00006 0.00031 -0.00111 -0.00080 1.92727 A51 1.92665 0.00003 -0.00004 0.00019 0.00015 1.92680 A52 1.88708 0.00005 -0.00014 0.00056 0.00042 1.88751 A53 1.89358 0.00000 -0.00003 0.00007 0.00004 1.89363 A54 1.89100 -0.00004 -0.00001 0.00006 0.00004 1.89104 A55 2.10161 -0.00034 0.00065 -0.00273 -0.00207 2.09953 A56 2.08531 -0.00299 -0.00017 -0.00015 -0.00032 2.08499 A57 2.09077 0.00340 -0.00051 0.00274 0.00223 2.09300 A58 2.06885 0.00036 -0.00029 0.00165 0.00135 2.07021 A59 2.17061 -0.00044 -0.00082 0.00135 0.00053 2.17114 A60 2.04367 0.00008 0.00112 -0.00306 -0.00195 2.04172 A61 2.07230 0.00003 0.00026 -0.00065 -0.00039 2.07191 A62 2.12191 -0.00007 0.00002 0.00003 0.00006 2.12197 A63 2.08895 0.00005 -0.00028 0.00060 0.00032 2.08927 A64 2.10011 -0.00003 -0.00001 0.00026 0.00025 2.10035 A65 2.08228 0.00012 0.00006 -0.00059 -0.00052 2.08176 A66 2.10071 -0.00009 -0.00005 0.00036 0.00031 2.10102 A67 2.09054 -0.00032 -0.00027 0.00044 0.00017 2.09071 A68 2.12137 0.00046 0.00000 0.00046 0.00047 2.12184 A69 2.07124 -0.00014 0.00027 -0.00089 -0.00063 2.07062 A70 2.06814 -0.00053 -0.00038 0.00133 0.00095 2.06909 A71 2.17459 0.00163 -0.00020 0.00124 0.00103 2.17563 A72 2.04043 -0.00110 0.00058 -0.00254 -0.00196 2.03847 A73 1.89777 -0.00011 -0.00074 0.00159 0.00085 1.89862 A74 1.93975 0.00031 0.00028 0.00037 0.00065 1.94040 A75 1.94228 -0.00016 0.00050 -0.00274 -0.00224 1.94004 A76 1.87469 -0.00007 -0.00005 0.00037 0.00031 1.87500 A77 1.88505 -0.00006 -0.00029 0.00096 0.00067 1.88572 A78 1.92203 0.00008 0.00025 -0.00038 -0.00013 1.92190 A79 1.93548 0.00009 0.00024 -0.00073 -0.00050 1.93499 A80 1.93618 0.00004 0.00013 -0.00010 0.00003 1.93620 A81 1.91568 -0.00009 -0.00005 -0.00007 -0.00012 1.91555 A82 1.90067 -0.00003 -0.00009 0.00042 0.00033 1.90100 A83 1.89028 -0.00008 -0.00001 0.00031 0.00030 1.89058 A84 1.88423 0.00007 -0.00023 0.00022 -0.00002 1.88421 A85 1.94928 -0.00027 0.00005 -0.00001 0.00003 1.94932 A86 1.92120 0.00006 -0.00033 0.00160 0.00126 1.92246 A87 1.92613 0.00008 0.00041 -0.00169 -0.00128 1.92485 A88 1.89075 0.00008 -0.00005 0.00001 -0.00004 1.89071 A89 1.88740 0.00007 -0.00003 0.00010 0.00007 1.88747 A90 1.88748 -0.00002 -0.00005 0.00000 -0.00005 1.88744 A91 1.89069 -0.00024 -0.00007 0.00026 0.00019 1.89087 A92 1.94431 0.00051 0.00006 -0.00083 -0.00077 1.94354 A93 1.94588 0.00031 0.00067 -0.00073 -0.00006 1.94582 A94 1.89149 0.00048 -0.00055 0.00193 0.00138 1.89287 A95 1.86786 -0.00002 -0.00031 0.00188 0.00157 1.86943 A96 1.92094 -0.00104 0.00014 -0.00226 -0.00212 1.91882 A97 1.94606 0.00064 0.00019 0.00014 0.00033 1.94638 A98 1.91943 -0.00039 -0.00008 -0.00042 -0.00050 1.91894 A99 1.92365 -0.00007 -0.00010 0.00070 0.00059 1.92424 A100 1.89617 -0.00017 0.00014 -0.00094 -0.00080 1.89537 A101 1.89079 -0.00012 -0.00020 0.00090 0.00070 1.89149 A102 1.88639 0.00010 0.00006 -0.00040 -0.00035 1.88605 A103 1.94302 -0.00001 0.00003 0.00051 0.00054 1.94356 A104 1.91462 0.00008 0.00007 -0.00026 -0.00019 1.91443 A105 1.93726 0.00008 0.00021 -0.00055 -0.00035 1.93691 A106 1.89582 -0.00005 -0.00011 0.00042 0.00031 1.89613 A107 1.89018 0.00000 -0.00001 -0.00028 -0.00029 1.88989 A108 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-0.09894 0.00023 0.00460 -0.01333 -0.00874 -0.10768 D157 0.03570 -0.00018 -0.00228 0.00483 0.00255 0.03825 D158 -3.09899 -0.00037 -0.00458 0.00983 0.00525 -3.09374 D159 -3.06948 -0.00031 -0.00387 0.00959 0.00571 -3.06377 D160 0.07901 -0.00050 -0.00617 0.01460 0.00842 0.08743 D161 -2.27237 -0.00057 0.00228 -0.00964 -0.00734 -2.27971 D162 2.01497 -0.00023 0.00210 0.00377 0.00585 2.02083 D163 0.83358 -0.00044 0.00382 -0.01435 -0.01051 0.82307 D164 -1.16226 -0.00010 0.00364 -0.00094 0.00268 -1.15958 D165 -3.13725 -0.00004 -0.00162 0.00637 0.00475 -3.13250 D166 -0.00354 -0.00004 -0.00153 0.00637 0.00484 0.00130 D167 0.04300 -0.00001 -0.00180 0.00609 0.00429 0.04729 D168 -3.10647 -0.00001 -0.00170 0.00609 0.00438 -3.10209 D169 -1.41985 -0.00005 -0.00646 0.04101 0.03455 -1.38530 D170 0.60789 0.00002 -0.00698 0.04468 0.03771 0.64560 D171 2.68108 0.00012 -0.00794 0.04852 0.04058 2.72166 D172 1.68226 -0.00010 -0.00630 0.04134 0.03505 1.71731 D173 -2.57318 -0.00003 -0.00681 0.04502 0.03820 -2.53498 D174 -0.49999 0.00008 -0.00778 0.04885 0.04107 -0.45892 D175 -3.12887 0.00006 0.00025 -0.00113 -0.00088 -3.12975 D176 0.02110 -0.00005 -0.00064 0.00079 0.00016 0.02126 D177 0.00489 0.00006 0.00034 -0.00113 -0.00079 0.00410 D178 -3.12833 -0.00005 -0.00054 0.00079 0.00025 -3.12808 D179 3.12870 0.00016 0.00210 -0.00504 -0.00294 3.12575 D180 -0.00991 0.00001 0.00136 -0.00526 -0.00390 -0.01381 D181 -0.00451 0.00005 0.00121 -0.00312 -0.00191 -0.00642 D182 3.14007 -0.00010 0.00047 -0.00333 -0.00287 3.13720 D183 -0.01847 0.00011 0.00011 0.00239 0.00250 -0.01597 D184 3.11679 0.00027 0.00223 -0.00219 0.00003 3.11682 D185 3.12609 -0.00003 -0.00063 0.00217 0.00155 3.12764 D186 -0.02184 0.00013 0.00149 -0.00240 -0.00092 -0.02276 D187 0.08396 -0.00029 -0.00709 -0.00837 -0.01546 0.06850 D188 -1.96286 -0.00039 -0.00683 -0.00923 -0.01606 -1.97893 D189 2.14760 -0.00041 -0.00759 -0.00709 -0.01469 2.13291 D190 -3.05090 -0.00047 -0.00934 -0.00348 -0.01282 -3.06373 D191 1.18547 -0.00056 -0.00908 -0.00435 -0.01343 1.17204 D192 -0.98726 -0.00059 -0.00984 -0.00221 -0.01205 -0.99931 D193 1.02488 -0.00012 -0.00141 0.00626 0.00485 1.02973 D194 -1.08182 -0.00008 -0.00107 0.00483 0.00376 -1.07807 D195 3.11560 -0.00002 -0.00120 0.00574 0.00454 3.12014 D196 -1.04379 -0.00006 -0.00070 0.00404 0.00334 -1.04045 D197 3.13269 -0.00002 -0.00036 0.00261 0.00225 3.13494 D198 1.04693 0.00004 -0.00048 0.00352 0.00304 1.04997 D199 -3.07536 0.00006 -0.00080 0.00515 0.00435 -3.07101 D200 1.10112 0.00010 -0.00046 0.00372 0.00326 1.10438 D201 -0.98464 0.00017 -0.00058 0.00463 0.00405 -0.98059 D202 -0.94439 -0.00010 -0.00053 0.00430 0.00377 -0.94062 D203 -3.04332 -0.00003 -0.00033 0.00364 0.00331 -3.04001 D204 1.15469 -0.00002 -0.00066 0.00513 0.00447 1.15916 D205 1.13271 -0.00012 -0.00109 0.00591 0.00482 1.13753 D206 -0.96622 -0.00005 -0.00089 0.00525 0.00436 -0.96186 D207 -3.05139 -0.00004 -0.00122 0.00674 0.00551 -3.04587 D208 -3.12751 0.00004 -0.00056 0.00364 0.00308 -3.12443 D209 1.05675 0.00011 -0.00035 0.00298 0.00262 1.05937 D210 -1.02843 0.00012 -0.00069 0.00447 0.00378 -1.02464 D211 1.03712 -0.00002 -0.00391 0.01319 0.00927 1.04639 D212 -0.99612 -0.00006 -0.00354 0.01098 0.00744 -0.98869 D213 -3.01857 -0.00003 -0.00311 0.00993 0.00682 -3.01175 D214 -1.05716 0.00001 -0.00384 0.01242 0.00858 -1.04859 D215 -3.09041 -0.00004 -0.00347 0.01021 0.00674 -3.08367 D216 1.17033 0.00000 -0.00304 0.00916 0.00612 1.17645 D217 3.13209 -0.00003 -0.00403 0.01357 0.00954 -3.14156 D218 1.09884 -0.00008 -0.00366 0.01137 0.00771 1.10655 D219 -0.92360 -0.00004 -0.00323 0.01031 0.00709 -0.91652 D220 -0.89318 0.00008 0.00142 -0.00496 -0.00354 -0.89672 D221 -2.98599 0.00005 0.00167 -0.00603 -0.00436 -2.99035 D222 1.22330 0.00005 0.00161 -0.00547 -0.00385 1.21945 D223 -3.07023 -0.00011 0.00028 0.00023 0.00050 -3.06972 D224 1.12016 -0.00014 0.00052 -0.00084 -0.00032 1.11983 D225 -0.95374 -0.00014 0.00047 -0.00028 0.00019 -0.95355 D226 1.18753 0.00006 0.00064 -0.00169 -0.00104 1.18649 D227 -0.90527 0.00002 0.00089 -0.00276 -0.00187 -0.90714 D228 -2.97917 0.00002 0.00084 -0.00219 -0.00136 -2.98052 D229 0.03939 -0.00005 -0.00494 0.01448 0.00954 0.04893 D230 -3.10168 -0.00025 -0.00714 0.01820 0.01106 -3.09062 D231 3.14112 0.00003 -0.00210 0.00913 0.00703 -3.13504 D232 0.00005 -0.00017 -0.00430 0.01285 0.00855 0.00859 D233 -2.62422 0.00033 -0.00912 0.08910 0.07998 -2.54424 D234 -0.57774 0.00044 -0.01021 0.09354 0.08333 -0.49441 D235 1.63666 0.00038 -0.00779 0.08725 0.07946 1.71612 D236 0.55858 0.00024 -0.01202 0.09435 0.08232 0.64090 D237 2.60506 0.00035 -0.01311 0.09879 0.08568 2.69074 D238 -1.46373 0.00030 -0.01069 0.09249 0.08180 -1.38192 D239 -0.03277 0.00031 0.00567 -0.01283 -0.00716 -0.03993 D240 -3.12527 0.00022 0.01030 -0.03206 -0.02174 3.13617 D241 3.06721 0.00043 0.00859 -0.01788 -0.00929 3.05791 D242 -0.02530 0.00034 0.01322 -0.03711 -0.02388 -0.04917 D243 -3.13250 0.00014 0.00127 -0.00244 -0.00117 -3.13367 D244 0.01905 -0.00003 0.00002 -0.00236 -0.00235 0.01670 D245 0.00962 -0.00006 -0.00094 0.00128 0.00034 0.00996 D246 -3.12202 -0.00023 -0.00218 0.00135 -0.00084 -3.12286 D247 3.13447 0.00009 0.00133 -0.00200 -0.00066 3.13380 D248 -0.00506 0.00007 0.00292 -0.00830 -0.00538 -0.01044 D249 0.00284 -0.00008 0.00008 -0.00192 -0.00184 0.00100 D250 -3.13669 -0.00009 0.00167 -0.00822 -0.00655 3.13995 D251 3.11438 0.00019 -0.00058 0.00520 0.00463 3.11901 D252 -0.02749 0.00008 -0.00147 0.00809 0.00662 -0.02087 D253 -0.02517 0.00018 0.00099 -0.00104 -0.00004 -0.02521 D254 3.11614 0.00007 0.00011 0.00185 0.00195 3.11810 D255 -3.07249 0.00001 0.00681 -0.01726 -0.01046 -3.08295 D256 1.14894 0.00028 0.00802 -0.01989 -0.01187 1.13706 D257 -1.03183 0.00005 0.00697 -0.01757 -0.01060 -1.04242 D258 0.06939 0.00013 0.00775 -0.02031 -0.01256 0.05683 D259 -1.99236 0.00040 0.00896 -0.02294 -0.01398 -2.00634 D260 2.11006 0.00017 0.00792 -0.02062 -0.01271 2.09735 D261 0.04611 -0.00026 -0.00285 0.00261 -0.00024 0.04587 D262 -3.14018 -0.00014 -0.00702 0.01989 0.01289 -3.12729 D263 -3.09578 -0.00038 -0.00381 0.00573 0.00191 -3.09387 D264 0.00111 -0.00026 -0.00799 0.02301 0.01505 0.01616 D265 1.03402 -0.00004 -0.00091 0.00369 0.00278 1.03680 D266 -1.07200 -0.00002 -0.00080 0.00323 0.00242 -1.06957 D267 3.12616 -0.00005 -0.00097 0.00361 0.00264 3.12880 D268 -1.04330 0.00009 0.00028 0.00044 0.00073 -1.04258 D269 3.13386 0.00011 0.00039 -0.00001 0.00037 3.13424 D270 1.04884 0.00008 0.00022 0.00037 0.00059 1.04943 D271 -3.06689 -0.00006 0.00043 -0.00050 -0.00007 -3.06696 D272 1.11028 -0.00004 0.00053 -0.00096 -0.00043 1.10986 D273 -0.97474 -0.00007 0.00036 -0.00057 -0.00021 -0.97495 D274 -0.98695 0.00004 0.00096 -0.00427 -0.00332 -0.99027 D275 -3.08167 -0.00001 0.00106 -0.00494 -0.00388 -3.08555 D276 1.11449 -0.00001 0.00115 -0.00545 -0.00430 1.11019 D277 1.07921 0.00004 0.00085 -0.00430 -0.00345 1.07577 D278 -1.01551 0.00000 0.00096 -0.00497 -0.00401 -1.01951 D279 -3.10253 0.00000 0.00105 -0.00548 -0.00443 -3.10697 D280 3.11270 0.00000 0.00045 -0.00388 -0.00343 3.10927 D281 1.01798 -0.00004 0.00056 -0.00454 -0.00399 1.01399 D282 -1.06905 -0.00004 0.00064 -0.00506 -0.00442 -1.07346 D283 -0.87899 0.00006 -0.00133 0.00573 0.00440 -0.87460 D284 -2.97383 0.00001 -0.00105 0.00432 0.00327 -2.97056 D285 1.23614 0.00006 -0.00185 0.00840 0.00655 1.24269 D286 1.17694 0.00010 -0.00266 0.01047 0.00781 1.18475 D287 -0.91790 0.00006 -0.00239 0.00906 0.00668 -0.91122 D288 -2.99112 0.00011 -0.00318 0.01314 0.00996 -2.98116 D289 -3.08721 -0.00019 -0.00356 0.01050 0.00695 -3.08026 D290 1.10114 -0.00023 -0.00328 0.00910 0.00582 1.10696 D291 -0.97208 -0.00018 -0.00407 0.01318 0.00911 -0.96298 D292 0.97132 0.00018 0.00790 -0.02106 -0.01316 0.95816 D293 -1.12038 -0.00002 0.00763 -0.02093 -0.01330 -1.13369 D294 3.06983 0.00009 0.00722 -0.01959 -0.01237 3.05747 D295 -1.04958 0.00013 0.00840 -0.02038 -0.01198 -1.06156 D296 -3.14129 -0.00007 0.00813 -0.02025 -0.01211 3.12978 D297 1.04892 0.00004 0.00773 -0.01890 -0.01118 1.03775 D298 -3.05679 0.00026 0.00816 -0.01733 -0.00917 -3.06595 D299 1.13469 0.00006 0.00789 -0.01720 -0.00930 1.12538 D300 -0.95828 0.00016 0.00749 -0.01586 -0.00837 -0.96665 D301 -3.03782 -0.00103 -0.00508 -0.01522 -0.02030 -3.05812 D302 -0.16901 0.00074 -0.00279 -0.03726 -0.04005 -0.20905 D303 -2.07792 -0.00072 -0.00492 0.00618 0.00123 -2.07668 D304 1.11105 -0.00084 -0.00049 -0.01230 -0.01280 1.09825 D305 -0.43984 0.00040 -0.00352 -0.00916 -0.01267 -0.45250 D306 2.74913 0.00028 0.00092 -0.02764 -0.02670 2.72243 D307 -2.66564 0.00077 -0.00078 0.03622 0.03547 -2.63017 D308 1.89483 0.00116 -0.00037 0.04629 0.04589 1.94072 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.290818 0.001800 NO RMS Displacement 0.068019 0.001200 NO Predicted change in Energy=-2.033883D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 04:44:41 2017, MaxMem= 2147483648 cpu: 54.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.35D-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 6 0 -3.632714 -0.378797 -1.101129 2 6 0 -3.931337 -1.753798 -1.290277 3 6 0 -5.188391 -2.101626 -1.804901 4 1 0 -5.423522 -3.153177 -1.957806 5 6 0 -6.144557 -1.134639 -2.105510 6 1 0 -7.119358 -1.429677 -2.490994 7 6 0 -5.846806 0.210733 -1.904369 8 1 0 -6.591662 0.971044 -2.132449 9 6 0 -4.595362 0.612059 -1.417827 10 6 0 -4.345904 2.104458 -1.235141 11 1 0 -3.290013 2.236341 -0.976543 12 6 0 -5.180012 2.677169 -0.073791 13 1 0 -4.945113 2.165418 0.866260 14 1 0 -6.253819 2.562440 -0.278052 15 1 0 -4.966368 3.747270 0.051786 16 6 0 -4.585020 2.890818 -2.538159 17 1 0 -3.962968 2.497372 -3.352540 18 1 0 -4.335817 3.950252 -2.386884 19 1 0 -5.636284 2.832764 -2.851036 20 6 0 -2.964257 -2.887303 -0.957503 21 1 0 -2.132641 -2.460507 -0.385356 22 6 0 -3.596480 -3.981655 -0.076201 23 1 0 -4.026737 -3.552320 0.836007 24 1 0 -2.827773 -4.712098 0.210733 25 1 0 -4.389779 -4.524640 -0.606595 26 6 0 -2.374518 -3.498271 -2.243231 27 1 0 -1.874780 -2.731285 -2.848635 28 1 0 -3.169311 -3.950855 -2.852277 29 1 0 -1.641391 -4.279242 -1.995107 30 6 0 -2.389878 1.057438 1.374718 31 6 0 -1.931603 2.368249 1.660786 32 6 0 -2.454976 3.033642 2.778810 33 1 0 -2.117954 4.046700 2.989395 34 6 0 -3.395661 2.433294 3.609626 35 1 0 -3.800364 2.974388 4.463473 36 6 0 -3.803212 1.129311 3.345396 37 1 0 -4.520900 0.643353 4.003430 38 6 0 -3.305637 0.412649 2.247081 39 6 0 -0.911272 3.128191 0.817504 40 1 0 -0.537981 2.463020 0.031385 41 6 0 0.299777 3.564290 1.667313 42 1 0 0.786994 2.696461 2.127091 43 1 0 -0.006797 4.261423 2.458821 44 1 0 1.033448 4.075241 1.032262 45 6 0 -1.553289 4.355943 0.139501 46 1 0 -2.394789 4.070554 -0.501704 47 1 0 -0.810744 4.878579 -0.477591 48 1 0 -1.923936 5.059094 0.897461 49 6 0 -3.798221 -1.021113 2.081450 50 1 0 -3.245449 -1.481769 1.258768 51 6 0 -5.301208 -1.062628 1.742929 52 1 0 -5.522418 -0.502693 0.829750 53 1 0 -5.883473 -0.630655 2.568559 54 1 0 -5.630250 -2.100489 1.600821 55 6 0 -3.519549 -1.864054 3.343981 56 1 0 -2.467335 -1.802794 3.640057 57 1 0 -3.768857 -2.916310 3.149032 58 1 0 -4.134940 -1.524166 4.187208 59 6 0 3.281285 0.583028 -1.155411 60 6 0 3.693447 1.892895 -1.526014 61 6 0 4.733307 2.049944 -2.451276 62 1 0 5.058296 3.048753 -2.731897 63 6 0 5.369219 0.945222 -3.015469 64 1 0 6.183555 1.084098 -3.725166 65 6 0 4.947194 -0.333660 -2.672743 66 1 0 5.432315 -1.198053 -3.123280 67 6 0 3.902942 -0.542172 -1.756318 68 6 0 3.514096 -1.995264 -1.492115 69 1 0 2.647528 -2.010553 -0.830373 70 6 0 4.634603 -2.764563 -0.764961 71 1 0 4.873602 -2.292752 0.193060 72 1 0 5.543779 -2.795468 -1.381196 73 1 0 4.315694 -3.797630 -0.570817 74 6 0 3.114050 -2.723229 -2.792295 75 1 0 2.327996 -2.177038 -3.330451 76 1 0 2.741649 -3.730306 -2.558081 77 1 0 3.973875 -2.829011 -3.466698 78 6 0 1.678121 3.373361 -1.746841 79 1 0 0.996307 2.518497 -1.652033 80 1 0 1.889456 3.527396 -2.813827 81 1 0 1.162180 4.262528 -1.361532 82 6 0 2.993100 3.131985 -0.975091 83 1 0 2.724216 2.925020 0.069019 84 6 0 3.845324 4.411951 -0.971395 85 1 0 4.817604 4.243047 -0.490743 86 1 0 3.314773 5.199869 -0.420352 87 1 0 4.023828 4.784990 -1.989293 88 6 0 2.295800 -2.226164 1.731796 89 6 0 3.049737 -3.083167 2.546509 90 1 0 2.672289 -4.077265 2.772368 91 6 0 4.275264 -2.684247 3.075856 92 1 0 4.850680 -3.365727 3.700598 93 6 0 4.749721 -1.405423 2.807003 94 1 0 5.703181 -1.084392 3.223359 95 6 0 4.027570 -0.509874 2.003359 96 6 0 4.636877 0.878122 1.804692 97 1 0 3.946334 1.485181 1.213297 98 6 0 5.965909 0.809582 1.027998 99 1 0 5.818819 0.358472 0.040826 100 1 0 6.706703 0.214717 1.580309 101 1 0 6.373464 1.820235 0.888913 102 6 0 4.814521 1.607567 3.151651 103 1 0 3.857330 1.681440 3.684334 104 1 0 5.199446 2.622231 2.979457 105 1 0 5.526464 1.080254 3.800694 106 6 0 0.934787 -2.693495 1.238698 107 1 0 0.798940 -2.268268 0.227900 108 6 0 0.766757 -4.212244 1.078963 109 1 0 1.590997 -4.647307 0.499266 110 1 0 -0.177553 -4.418111 0.558125 111 1 0 0.722315 -4.719384 2.052148 112 6 0 -0.177592 -2.113357 2.124147 113 1 0 -0.112349 -1.021144 2.182776 114 1 0 -0.088986 -2.519889 3.140999 115 1 0 -1.166541 -2.373049 1.728708 116 33 0 -1.895605 0.202370 -0.355694 117 33 0 1.855983 0.420925 0.277736 118 6 0 2.797895 -0.932388 1.434060 119 50 0 0.164587 -0.700635 -1.544434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0738062 0.0389111 0.0363047 Leave Link 202 at Thu Oct 12 04:44:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9447.8575706159 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= -0.3439955498 Hartrees. Nuclear repulsion after empirical dispersion term = 9447.5135750662 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 04:44:42 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132370 LenP2D= 275859. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.58D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8714111879 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1474 1474 1475 1475 1475 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 04:52:19 2017, MaxMem= 2147483648 cpu: 3200.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 04:52:20 2017, MaxMem= 2147483648 cpu: 4.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007626 -0.001814 -0.003084 Ang= -0.97 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78310667090 Leave Link 401 at Thu Oct 12 04:52:58 2017, MaxMem= 2147483648 cpu: 265.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63352309744 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63352309744 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-03 BMatP= 8.13D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.441 Goal= None Shift= 0.000 GapD= 0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.78D-05 MaxDP=7.14D-03 OVMax= 1.80D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.78D-05 CP: 1.00D+00 E= -6346.64683335283 Delta-E= -0.013310255392 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64683335283 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 8.13D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.340D-01 0.966D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.339D-01 0.966D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=9.84D-03 DE=-1.33D-02 OVMax= 2.31D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.13D-05 CP: 9.99D-01 8.12D-01 E= -6346.64498521109 Delta-E= 0.001848141743 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64683335283 IErMin= 2 ErrMin= 2.29D-04 ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 2.49D-04 IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 Coeff-Com: 0.164D-03 0.729D+00 0.271D+00 Coeff-En: 0.000D+00 0.805D+00 0.195D+00 Coeff: 0.471D-04 0.783D+00 0.217D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=5.97D-03 DE= 1.85D-03 OVMax= 1.64D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 8.96D-01 5.35D-01 E= -6346.64705733536 Delta-E= -0.002072124269 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64705733536 IErMin= 4 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.175D-02 0.496D+00 0.123D+00 0.383D+00 Coeff-En: 0.000D+00 0.288D+00 0.000D+00 0.712D+00 Coeff: -0.175D-02 0.496D+00 0.123D+00 0.384D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.10D-03 DE=-2.07D-03 OVMax= 5.33D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.09D-06 CP: 1.00D+00 9.30D-01 3.52D-01 3.83D-01 E= -6346.64715162555 Delta-E= -0.000094290190 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64715162555 IErMin= 5 ErrMin= 7.55D-05 ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 8.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.300D+00 0.587D-01 0.322D+00 0.321D+00 Coeff: -0.127D-02 0.300D+00 0.587D-01 0.322D+00 0.321D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=9.74D-04 DE=-9.43D-05 OVMax= 2.57D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64887000417 Delta-E= -0.001718378622 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64887000417 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 9.60D-06 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 RMSDP=3.80D-06 MaxDP=9.74D-04 DE=-1.72D-03 OVMax= 2.67D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -6346.64886109096 Delta-E= 0.000008913214 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64887000417 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D+00 0.412D+00 Coeff: 0.588D+00 0.412D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.39D-03 DE= 8.91D-06 OVMax= 3.69D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 9.53D-01 E= -6346.64886087176 Delta-E= 0.000000219197 Rises=F Damp=F DIIS: error= 7.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64887000417 IErMin= 1 ErrMin= 4.08D-05 ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-01 0.471D+00 0.462D+00 Coeff: 0.670D-01 0.471D+00 0.462D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=1.07D-03 DE= 2.19D-07 OVMax= 2.78D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 9.96D-01 4.11D-01 E= -6346.64887683013 Delta-E= -0.000015958371 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64887683013 IErMin= 4 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 9.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.342D+00 0.378D+00 0.281D+00 Coeff: -0.113D-02 0.342D+00 0.378D+00 0.281D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.17D-04 DE=-1.60D-05 OVMax= 9.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.15D-07 CP: 1.00D+00 9.92D-01 5.24D-01 4.30D-01 E= -6346.64888034915 Delta-E= -0.000003519015 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64888034915 IErMin= 5 ErrMin= 6.23D-06 ErrMax= 6.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-02 0.213D+00 0.240D+00 0.203D+00 0.351D+00 Coeff: -0.673D-02 0.213D+00 0.240D+00 0.203D+00 0.351D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=5.39D-05 DE=-3.52D-06 OVMax= 1.38D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 9.93D-01 5.19D-01 4.27D-01 6.01D-01 E= -6346.64888048555 Delta-E= -0.000000136401 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64888048555 IErMin= 6 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.887D-01 0.100D+00 0.892D-01 0.220D+00 0.506D+00 Coeff: -0.350D-02 0.887D-01 0.100D+00 0.892D-01 0.220D+00 0.506D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.14D-05 DE=-1.36D-07 OVMax= 3.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.66D-08 CP: 1.00D+00 9.94D-01 5.15D-01 4.02D-01 5.84D-01 CP: 6.39D-01 E= -6346.64888049088 Delta-E= -0.000000005339 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64888049088 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 6.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.350D-01 0.395D-01 0.364D-01 0.111D+00 0.395D+00 Coeff-Com: 0.385D+00 Coeff: -0.162D-02 0.350D-01 0.395D-01 0.364D-01 0.111D+00 0.395D+00 Coeff: 0.385D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=4.68D-06 DE=-5.34D-09 OVMax= 1.68D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 9.94D-01 5.16D-01 4.09D-01 5.88D-01 CP: 5.90D-01 7.28D-01 E= -6346.64888049391 Delta-E= -0.000000003021 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64888049391 IErMin= 8 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-03 0.118D-01 0.133D-01 0.128D-01 0.450D-01 0.203D+00 Coeff-Com: 0.277D+00 0.438D+00 Coeff: -0.641D-03 0.118D-01 0.133D-01 0.128D-01 0.450D-01 0.203D+00 Coeff: 0.277D+00 0.438D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.24D-06 DE=-3.02D-09 OVMax= 4.83D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 9.94D-01 5.16D-01 4.09D-01 5.87D-01 CP: 6.37D-01 7.20D-01 6.52D-01 E= -6346.64888049412 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64888049412 IErMin= 9 ErrMin= 6.97D-08 ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.266D-02 0.299D-02 0.315D-02 0.137D-01 0.749D-01 Coeff-Com: 0.124D+00 0.276D+00 0.502D+00 Coeff: -0.185D-03 0.266D-02 0.299D-02 0.315D-02 0.137D-01 0.749D-01 Coeff: 0.124D+00 0.276D+00 0.502D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=6.97D-07 DE=-2.11D-10 OVMax= 1.65D-06 SCF Done: E(RB97D) = -6346.64888049 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0026 KE= 6.329959290335D+03 PE=-3.393688196290D+04 EE= 1.181276021700D+04 Leave Link 502 at Thu Oct 12 05:00:34 2017, MaxMem= 2147483648 cpu: 3509.3 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132370 LenP2D= 275859. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 05:00:38 2017, MaxMem= 2147483648 cpu: 31.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 05:00:38 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 05:01:44 2017, MaxMem= 2147483648 cpu: 526.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.69280412D-01-2.37441330D-01 1.21920115D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039983 -0.000208709 0.000167318 2 6 0.000511604 0.000058394 0.000415770 3 6 -0.000266077 -0.000001010 -0.000129347 4 1 0.000027674 -0.000119213 0.000013036 5 6 0.000155906 -0.000046830 0.000208315 6 1 0.000004289 -0.000010461 -0.000016354 7 6 -0.000030348 -0.000181967 -0.000186383 8 1 -0.000081780 -0.000135654 -0.000010217 9 6 0.000532457 0.000361364 0.000196522 10 6 -0.000363847 0.000187586 -0.000327185 11 1 0.000347604 -0.000090928 -0.000007394 12 6 -0.000045454 -0.000201512 0.000131387 13 1 -0.000002578 0.000032217 -0.000093407 14 1 -0.000025146 -0.000040271 0.000022460 15 1 -0.000009295 -0.000014360 0.000029784 16 6 0.000004507 0.000127691 0.000125894 17 1 -0.000002795 -0.000030891 0.000000260 18 1 -0.000020380 -0.000049549 -0.000001422 19 1 0.000043599 0.000144321 -0.000024493 20 6 -0.000062798 -0.000231670 -0.000344240 21 1 -0.000207128 -0.000123436 -0.000269371 22 6 -0.000169256 0.000040197 0.000078924 23 1 -0.000023203 -0.000115379 -0.000062831 24 1 -0.000008254 -0.000005086 0.000070858 25 1 -0.000098700 0.000051701 -0.000183973 26 6 -0.000152022 -0.000086246 0.000099504 27 1 0.000054263 0.000055000 -0.000010815 28 1 0.000085633 -0.000004503 0.000012709 29 1 0.000005994 0.000002543 0.000000168 30 6 -0.000624537 -0.000011053 -0.000275228 31 6 0.000220334 -0.000242314 -0.000670972 32 6 -0.000213096 0.000013266 0.000174734 33 1 -0.000088468 -0.000055986 0.000056122 34 6 -0.000010078 -0.000073959 -0.000115821 35 1 -0.000009873 -0.000016245 0.000036187 36 6 0.000271753 0.000127035 0.000226946 37 1 0.000023885 0.000034642 0.000058799 38 6 -0.000031426 0.000212773 -0.000231674 39 6 0.000168873 0.000279954 0.000416175 40 1 -0.000019495 -0.000123689 0.000162851 41 6 -0.000032485 -0.000187691 -0.000010860 42 1 0.000068940 0.000146904 -0.000082868 43 1 0.000072920 -0.000040437 -0.000017140 44 1 0.000335774 -0.000120591 -0.000268153 45 6 0.000039009 -0.000007400 -0.000072634 46 1 -0.000029502 -0.000057245 0.000042373 47 1 0.000084399 0.000038571 -0.000067974 48 1 -0.000018487 0.000084842 -0.000091519 49 6 0.000157345 0.000260004 0.000371918 50 1 0.000164596 0.000024295 0.000470250 51 6 0.000054786 -0.000177737 -0.000356880 52 1 0.000025612 -0.000029188 -0.000042028 53 1 0.000072977 0.000003762 0.000035403 54 1 0.000007053 -0.000050720 -0.000063605 55 6 -0.000137561 -0.000330787 -0.000294134 56 1 0.000467330 -0.000058501 0.000018250 57 1 0.000053416 0.000005233 0.000113860 58 1 -0.000003014 0.000053439 -0.000015716 59 6 0.000201104 -0.000616712 0.000459272 60 6 -0.000056288 0.000137899 0.000516087 61 6 0.000131314 -0.000202402 -0.000292133 62 1 0.000015439 -0.000112789 -0.000108209 63 6 -0.000146916 0.000036953 -0.000011325 64 1 0.000050933 0.000030404 0.000068046 65 6 0.000253083 0.000051588 0.000065411 66 1 0.000021658 -0.000008400 0.000034571 67 6 -0.000089943 -0.000061842 0.000053236 68 6 0.000605140 -0.000058110 0.000254363 69 1 0.000168296 0.000032494 -0.000086699 70 6 -0.000086089 0.000070987 -0.000045466 71 1 0.000093746 -0.000124165 -0.000189340 72 1 -0.000054660 0.000055122 -0.000112340 73 1 0.000088343 -0.000031518 -0.000058319 74 6 -0.000007291 -0.000028464 -0.000289196 75 1 -0.000054052 -0.000023876 0.000060435 76 1 0.000004860 -0.000008413 0.000035759 77 1 -0.000059476 0.000023655 0.000085961 78 6 0.000110484 0.000198388 0.000020640 79 1 -0.000020262 0.000104554 -0.000260966 80 1 0.000013123 0.000026444 -0.000020787 81 1 -0.000150555 0.000049311 0.000170194 82 6 -0.000105935 0.000415627 -0.000099762 83 1 -0.000298646 -0.000040797 0.000162350 84 6 -0.000119972 0.000144297 0.000099627 85 1 0.000006898 0.000002348 0.000006956 86 1 0.000062412 -0.000009018 -0.000061130 87 1 0.000030234 -0.000054207 0.000073420 88 6 -0.000255189 -0.000514499 0.000384206 89 6 -0.000429425 0.000280659 0.000016099 90 1 -0.000159681 -0.000168696 -0.000111836 91 6 0.000148640 0.000254409 0.000045643 92 1 0.000016675 -0.000064072 -0.000085517 93 6 0.000039415 -0.000373525 0.000364935 94 1 -0.000138264 -0.000038087 0.000107590 95 6 -0.000589215 0.000083629 -0.000566601 96 6 0.000279700 -0.000022339 0.000048720 97 1 -0.000231163 0.000111872 -0.000207495 98 6 -0.000100856 0.000029469 -0.000130332 99 1 -0.000152152 -0.000086884 -0.000188295 100 1 -0.000004357 0.000070149 -0.000047072 101 1 0.000019578 -0.000007994 0.000033448 102 6 -0.000094514 0.000048851 0.000033638 103 1 0.000021696 0.000024886 0.000016141 104 1 -0.000002707 0.000036880 0.000042349 105 1 0.000025034 -0.000064794 -0.000069306 106 6 0.000603460 0.000018298 0.000108484 107 1 -0.000007528 -0.000300890 0.000640310 108 6 0.000002092 -0.000121411 -0.000068057 109 1 -0.000075499 0.000036989 -0.000021259 110 1 -0.000010234 -0.000017396 -0.000037484 111 1 0.000390434 0.000065375 0.000178708 112 6 -0.000720663 0.000301098 0.000122347 113 1 -0.000334834 0.000261181 -0.000108234 114 1 0.000063384 0.000004944 0.000040715 115 1 -0.000227068 -0.000077674 -0.000154484 116 33 -0.000485952 0.000464813 0.001038531 117 33 -0.000164347 0.000461502 -0.000635960 118 6 0.000545171 -0.000179151 -0.000118980 119 50 0.000185918 0.000418530 -0.000613747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038531 RMS 0.000205868 Leave Link 716 at Thu Oct 12 05:01:44 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 0.007524359 RMS 0.000529384 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 = .52938D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= 5.45D-05 DEPred=-2.03D-04 R=-2.68D-01 Trust test=-2.68D-01 RLast= 2.65D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00184 0.00209 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00233 0.00234 0.00235 0.00248 Eigenvalues --- 0.00252 0.00308 0.00350 0.00394 0.00417 Eigenvalues --- 0.00443 0.00520 0.00524 0.00611 0.00838 Eigenvalues --- 0.01019 0.01137 0.01163 0.01216 0.01232 Eigenvalues --- 0.01285 0.01303 0.01309 0.01322 0.01350 Eigenvalues --- 0.01445 0.01603 0.01774 0.01830 0.01949 Eigenvalues --- 0.01961 0.02006 0.02048 0.02116 0.02119 Eigenvalues --- 0.02124 0.02128 0.02131 0.02137 0.02139 Eigenvalues --- 0.02147 0.02157 0.02160 0.02168 0.02173 Eigenvalues --- 0.02189 0.02190 0.02203 0.02206 0.02431 Eigenvalues --- 0.02821 0.03233 0.03441 0.03599 0.03629 Eigenvalues --- 0.03661 0.03684 0.03948 0.04052 0.04128 Eigenvalues --- 0.04585 0.04619 0.04798 0.04839 0.04861 Eigenvalues --- 0.04869 0.04890 0.04901 0.05000 0.05008 Eigenvalues --- 0.05254 0.05349 0.05352 0.05358 0.05391 Eigenvalues --- 0.05399 0.05405 0.05417 0.05425 0.05428 Eigenvalues --- 0.05434 0.05441 0.05464 0.05470 0.05474 Eigenvalues --- 0.05477 0.05502 0.05524 0.05539 0.05543 Eigenvalues --- 0.05546 0.05555 0.05555 0.05563 0.05572 Eigenvalues --- 0.05574 0.05579 0.05581 0.05594 0.05607 Eigenvalues --- 0.05607 0.05616 0.05621 0.05627 0.05633 Eigenvalues --- 0.05654 0.05701 0.05721 0.05822 0.05999 Eigenvalues --- 0.07348 0.09341 0.10155 0.11298 0.11701 Eigenvalues --- 0.13845 0.14000 0.14369 0.14620 0.15205 Eigenvalues --- 0.15623 0.15913 0.15975 0.15978 0.15992 Eigenvalues --- 0.15998 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16013 0.16023 0.16035 0.16042 0.16068 Eigenvalues --- 0.16082 0.16102 0.16143 0.16227 0.16347 Eigenvalues --- 0.16567 0.16852 0.16899 0.17059 0.17177 Eigenvalues --- 0.17520 0.17811 0.17956 0.18296 0.18347 Eigenvalues --- 0.18407 0.18447 0.18557 0.18895 0.20417 Eigenvalues --- 0.20677 0.21564 0.22098 0.22143 0.22160 Eigenvalues --- 0.22234 0.23152 0.23442 0.23449 0.23481 Eigenvalues --- 0.23534 0.24294 0.24703 0.24827 0.24844 Eigenvalues --- 0.24906 0.24989 0.25059 0.25433 0.26368 Eigenvalues --- 0.26995 0.27855 0.28114 0.28204 0.28271 Eigenvalues --- 0.28300 0.28323 0.28342 0.28356 0.28381 Eigenvalues --- 0.28401 0.28448 0.28470 0.28475 0.28490 Eigenvalues --- 0.28562 0.28643 0.28987 0.29396 0.29617 Eigenvalues --- 0.29638 0.29804 0.29960 0.30051 0.30594 Eigenvalues --- 0.31019 0.32672 0.33169 0.33466 0.33571 Eigenvalues --- 0.33757 0.33777 0.33785 0.33791 0.33797 Eigenvalues --- 0.33802 0.33808 0.33822 0.33823 0.33824 Eigenvalues --- 0.33826 0.33830 0.33832 0.33837 0.33841 Eigenvalues --- 0.33847 0.33850 0.33851 0.33860 0.33865 Eigenvalues --- 0.33867 0.33877 0.33882 0.33893 0.33895 Eigenvalues --- 0.33902 0.33910 0.33920 0.33928 0.33931 Eigenvalues --- 0.33936 0.33945 0.33947 0.33956 0.33958 Eigenvalues --- 0.33986 0.34028 0.34056 0.34060 0.34110 Eigenvalues --- 0.34133 0.34145 0.34174 0.34194 0.34227 Eigenvalues --- 0.34254 0.34285 0.34310 0.34433 0.34489 Eigenvalues --- 0.34553 0.34815 0.34909 0.34926 0.34939 Eigenvalues --- 0.34942 0.34943 0.34984 0.34993 0.35021 Eigenvalues --- 0.35036 0.35041 0.35052 0.35085 0.35446 Eigenvalues --- 0.36578 0.37471 0.37930 0.39627 0.39929 Eigenvalues --- 0.40368 0.40761 0.41655 0.42374 0.43038 Eigenvalues --- 0.43186 0.43522 0.44153 0.45073 0.45355 Eigenvalues --- 0.45362 0.45447 0.45522 0.45601 0.45623 Eigenvalues --- 0.45928 0.46651 0.46674 0.46788 0.46865 Eigenvalues --- 0.47739 0.51264 0.66440 0.75509 0.89421 Eigenvalues --- 2.23624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.46230187D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.51D-04 SmlDif= 1.00D-05 RMS Error= 0.9700179297D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.44224 0.53646 0.03811 -0.20225 0.18544 Iteration 1 RMS(Cart)= 0.05181014 RMS(Int)= 0.00050802 Iteration 2 RMS(Cart)= 0.00135120 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001444 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 2.68286 0.00077 0.00071 -0.00291 -0.00220 2.68067 R2 2.67834 0.00006 0.00041 -0.00040 0.00001 2.67835 R3 3.73716 0.00007 0.00169 -0.01130 -0.00960 3.72756 R4 2.64967 0.00014 0.00034 -0.00052 -0.00018 2.64949 R5 2.88505 -0.00021 -0.00027 -0.00146 -0.00173 2.88332 R6 2.05661 0.00010 0.00004 0.00040 0.00044 2.05705 R7 2.63187 -0.00035 -0.00045 0.00003 -0.00042 2.63145 R8 2.05788 0.00000 0.00002 -0.00007 -0.00005 2.05783 R9 2.63150 -0.00022 -0.00016 0.00040 0.00024 2.63174 R10 2.05703 -0.00004 0.00000 0.00010 0.00010 2.05713 R11 2.64825 0.00020 0.00000 0.00027 0.00027 2.64851 R12 2.88012 0.00006 -0.00022 0.00036 0.00015 2.88026 R13 2.06938 0.00032 0.00010 0.00072 0.00082 2.07020 R14 2.91071 0.00003 0.00014 -0.00020 -0.00006 2.91065 R15 2.91128 0.00001 -0.00025 -0.00001 -0.00026 2.91102 R16 2.07075 -0.00010 -0.00027 0.00020 -0.00007 2.07068 R17 2.07693 0.00002 0.00001 0.00010 0.00011 2.07705 R18 2.07572 -0.00001 -0.00001 0.00009 0.00007 2.07579 R19 2.07437 0.00001 0.00002 -0.00002 0.00000 2.07437 R20 2.07645 -0.00005 -0.00004 -0.00006 -0.00011 2.07635 R21 2.07562 -0.00004 0.00001 -0.00002 -0.00001 2.07561 R22 2.07103 -0.00035 -0.00065 -0.00004 -0.00069 2.07034 R23 2.91165 0.00009 0.00009 0.00011 0.00020 2.91185 R24 2.91175 -0.00008 -0.00021 -0.00015 -0.00036 2.91139 R25 2.07145 -0.00009 -0.00015 -0.00006 -0.00021 2.07124 R26 2.07594 0.00002 -0.00002 0.00008 0.00007 2.07601 R27 2.07481 0.00014 0.00006 0.00048 0.00054 2.07535 R28 2.07399 0.00007 0.00012 0.00017 0.00029 2.07427 R29 2.07652 -0.00007 -0.00008 -0.00015 -0.00023 2.07629 R30 2.07780 0.00000 0.00002 -0.00004 -0.00002 2.07778 R31 2.67920 -0.00038 0.00027 0.00209 0.00236 2.68157 R32 2.68273 -0.00082 0.00003 -0.00151 -0.00147 2.68126 R33 3.76514 -0.00082 -0.00117 -0.00468 -0.00585 3.75929 R34 2.65010 0.00026 0.00010 -0.00039 -0.00029 2.64981 R35 2.88436 0.00047 0.00028 0.00069 0.00096 2.88532 R36 2.05643 -0.00007 -0.00002 0.00043 0.00041 2.05684 R37 2.62907 0.00021 -0.00002 0.00028 0.00025 2.62932 R38 2.05765 0.00002 0.00002 -0.00005 -0.00003 2.05762 R39 2.62956 0.00013 -0.00012 0.00035 0.00023 2.62979 R40 2.05645 0.00000 0.00006 0.00028 0.00034 2.05679 R41 2.65066 0.00013 0.00001 -0.00084 -0.00083 2.64983 R42 2.88191 -0.00004 -0.00006 -0.00131 -0.00137 2.88054 R43 2.06990 -0.00005 0.00016 -0.00093 -0.00077 2.06913 R44 2.91471 0.00008 -0.00004 -0.00034 -0.00038 2.91433 R45 2.91487 0.00010 0.00004 -0.00088 -0.00084 2.91402 R46 2.07173 -0.00012 -0.00015 -0.00057 -0.00072 2.07101 R47 2.07566 -0.00006 0.00002 0.00053 0.00055 2.07621 R48 2.07236 0.00033 0.00010 0.00094 0.00105 2.07341 R49 2.07071 0.00001 -0.00013 0.00052 0.00039 2.07110 R50 2.07468 0.00011 0.00012 0.00060 0.00072 2.07539 R51 2.07552 0.00000 0.00007 0.00015 0.00022 2.07574 R52 2.06540 -0.00027 -0.00011 0.00102 0.00091 2.06631 R53 2.91244 -0.00005 0.00012 -0.00041 -0.00029 2.91215 R54 2.91667 0.00009 -0.00029 -0.00030 -0.00059 2.91608 R55 2.06695 0.00002 0.00002 -0.00013 -0.00011 2.06684 R56 2.07638 -0.00001 -0.00001 0.00028 0.00027 2.07665 R57 2.07493 0.00005 -0.00001 0.00005 0.00003 2.07497 R58 2.06886 0.00045 0.00025 0.00023 0.00048 2.06933 R59 2.07647 -0.00004 -0.00013 0.00009 -0.00004 2.07643 R60 2.07462 0.00001 0.00011 0.00013 0.00025 2.07487 R61 2.68778 0.00066 -0.00055 0.00004 -0.00051 2.68728 R62 2.68156 0.00078 0.00018 -0.00122 -0.00104 2.68052 R63 3.83185 0.00008 -0.00219 -0.01350 -0.01569 3.81615 R64 2.64702 0.00022 0.00039 -0.00031 0.00009 2.64711 R65 2.88414 0.00092 0.00018 0.00142 0.00161 2.88575 R66 2.05450 -0.00007 0.00016 0.00014 0.00029 2.05479 R67 2.63419 -0.00034 -0.00041 0.00053 0.00013 2.63432 R68 2.05807 0.00000 0.00001 -0.00004 -0.00002 2.05804 R69 2.62604 -0.00021 0.00040 0.00033 0.00073 2.62677 R70 2.05755 0.00000 0.00008 0.00005 0.00012 2.05767 R71 2.65490 0.00016 -0.00025 -0.00030 -0.00056 2.65434 R72 2.88608 -0.00015 -0.00021 -0.00090 -0.00111 2.88496 R73 2.06065 -0.00019 -0.00036 0.00113 0.00078 2.06142 R74 2.91294 -0.00016 -0.00038 -0.00040 -0.00079 2.91216 R75 2.91560 0.00014 -0.00012 0.00009 -0.00004 2.91556 R76 2.06796 -0.00020 0.00025 -0.00015 0.00010 2.06806 R77 2.07638 0.00001 -0.00002 0.00017 0.00015 2.07653 R78 2.07579 -0.00001 0.00005 -0.00003 0.00003 2.07582 R79 2.07510 0.00000 0.00016 -0.00003 0.00013 2.07523 R80 2.07676 0.00001 -0.00003 0.00019 0.00015 2.07691 R81 2.07466 -0.00010 -0.00008 0.00028 0.00020 2.07486 R82 2.07410 -0.00009 0.00024 0.00041 0.00065 2.07474 R83 2.07599 0.00003 0.00009 -0.00009 -0.00001 2.07598 R84 2.07464 0.00017 0.00023 0.00107 0.00130 2.07594 R85 2.91718 0.00015 -0.00077 0.00128 0.00051 2.91769 R86 2.07466 0.00024 -0.00025 0.00058 0.00034 2.07499 R87 2.90589 0.00006 0.00027 -0.00020 0.00007 2.90596 R88 2.07430 0.00001 -0.00002 -0.00013 -0.00015 2.07415 R89 2.07522 -0.00007 0.00011 -0.00019 -0.00008 2.07514 R90 2.07624 -0.00008 -0.00015 0.00019 0.00004 2.07628 R91 2.65009 -0.00037 0.00050 -0.00093 -0.00043 2.64966 R92 2.87456 0.00000 -0.00028 -0.00119 -0.00148 2.87308 R93 2.68221 0.00076 -0.00057 0.00089 0.00032 2.68253 R94 2.05425 0.00019 0.00043 0.00012 0.00055 2.05481 R95 2.63294 0.00015 -0.00095 0.00045 -0.00049 2.63245 R96 2.05782 0.00000 0.00001 -0.00002 -0.00001 2.05781 R97 2.62718 -0.00014 0.00034 -0.00053 -0.00019 2.62699 R98 2.05755 -0.00009 -0.00006 0.00002 -0.00004 2.05750 R99 2.65192 0.00038 -0.00031 0.00030 -0.00001 2.65191 R100 2.88903 0.00007 0.00019 0.00066 0.00085 2.88988 R101 2.68229 -0.00106 0.00087 -0.00011 0.00076 2.68305 R102 2.06588 0.00032 -0.00021 0.00210 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-0.98869 -0.00014 -0.00508 -0.00517 -0.01025 -0.99893 D213 -3.01175 -0.00007 -0.00491 -0.00755 -0.01246 -3.02421 D214 -1.04859 -0.00004 -0.00567 -0.00349 -0.00916 -1.05775 D215 -3.08367 -0.00012 -0.00458 -0.00401 -0.00859 -3.09226 D216 1.17645 -0.00005 -0.00440 -0.00639 -0.01080 1.16565 D217 -3.14156 -0.00003 -0.00636 -0.00394 -0.01030 3.13133 D218 1.10655 -0.00011 -0.00526 -0.00446 -0.00972 1.09683 D219 -0.91652 -0.00004 -0.00509 -0.00684 -0.01194 -0.92845 D220 -0.89672 0.00009 0.00060 -0.00738 -0.00678 -0.90350 D221 -2.99035 0.00007 0.00105 -0.00852 -0.00747 -2.99782 D222 1.21945 0.00005 0.00063 -0.00930 -0.00867 1.21078 D223 -3.06972 -0.00010 -0.00199 -0.00672 -0.00872 -3.07844 D224 1.11983 -0.00012 -0.00155 -0.00786 -0.00941 1.11043 D225 -0.95355 -0.00014 -0.00197 -0.00864 -0.01061 -0.96416 D226 1.18649 0.00002 -0.00100 -0.00789 -0.00890 1.17759 D227 -0.90714 0.00000 -0.00056 -0.00903 -0.00959 -0.91672 D228 -2.98052 -0.00002 -0.00098 -0.00981 -0.01079 -2.99131 D229 0.04893 0.00008 -0.00586 0.00224 -0.00362 0.04531 D230 -3.09062 0.00001 -0.00690 0.00044 -0.00646 -3.09708 D231 -3.13504 0.00003 -0.00427 0.00536 0.00109 -3.13395 D232 0.00859 -0.00004 -0.00531 0.00356 -0.00175 0.00684 D233 -2.54424 0.00020 -0.05331 0.01704 -0.03626 -2.58050 D234 -0.49441 0.00002 -0.05516 0.01868 -0.03647 -0.53088 D235 1.71612 0.00012 -0.05291 0.01200 -0.04092 1.67520 D236 0.64090 0.00030 -0.05480 0.01386 -0.04094 0.59996 D237 2.69074 0.00011 -0.05665 0.01550 -0.04116 2.64958 D238 -1.38192 0.00022 -0.05441 0.00881 -0.04560 -1.42752 D239 -0.03993 -0.00004 0.00433 -0.00107 0.00326 -0.03667 D240 3.13617 0.00048 0.01415 -0.01592 -0.00179 3.13438 D241 3.05791 -0.00015 0.00569 0.00217 0.00786 3.06578 D242 -0.04917 0.00036 0.01551 -0.01268 0.00281 -0.04636 D243 -3.13367 0.00007 0.00083 0.00199 0.00282 -3.13085 D244 0.01670 0.00005 0.00168 -0.00102 0.00067 0.01736 D245 0.00996 0.00000 -0.00021 0.00020 -0.00001 0.00995 D246 -3.12286 -0.00002 0.00064 -0.00281 -0.00217 -3.12503 D247 3.13380 -0.00007 0.00011 0.00016 0.00027 3.13407 D248 -0.01044 -0.00001 0.00301 -0.00414 -0.00113 -0.01156 D249 0.00100 -0.00009 0.00096 -0.00285 -0.00189 -0.00089 D250 3.13995 -0.00003 0.00386 -0.00715 -0.00329 3.13666 D251 3.11901 0.00002 -0.00298 0.00845 0.00546 3.12446 D252 -0.02087 -0.00006 -0.00390 0.00656 0.00266 -0.01821 D253 -0.02521 0.00008 -0.00011 0.00419 0.00408 -0.02114 D254 3.11810 0.00000 -0.00102 0.00230 0.00128 3.11937 D255 -3.08295 0.00009 0.00744 0.01031 0.01775 -3.06520 D256 1.13706 0.00037 0.00792 0.00996 0.01788 1.15494 D257 -1.04242 0.00011 0.00746 0.01099 0.01845 -1.02397 D258 0.05683 0.00018 0.00841 0.01230 0.02071 0.07754 D259 -2.00634 0.00045 0.00889 0.01195 0.02084 -1.98550 D260 2.09735 0.00019 0.00844 0.01298 0.02141 2.11877 D261 0.04587 0.00008 0.00016 -0.00386 -0.00369 0.04217 D262 -3.12729 -0.00033 -0.00873 0.00984 0.00109 -3.12620 D263 -3.09387 -0.00001 -0.00083 -0.00589 -0.00672 -3.10059 D264 0.01616 -0.00042 -0.00972 0.00780 -0.00194 0.01422 D265 1.03680 -0.00008 -0.00177 -0.00124 -0.00301 1.03379 D266 -1.06957 -0.00008 -0.00153 -0.00090 -0.00243 -1.07201 D267 3.12880 -0.00010 -0.00159 -0.00059 -0.00218 3.12662 D268 -1.04258 0.00010 -0.00081 -0.00116 -0.00197 -1.04454 D269 3.13424 0.00010 -0.00057 -0.00081 -0.00139 3.13285 D270 1.04943 0.00008 -0.00064 -0.00050 -0.00114 1.04829 D271 -3.06696 0.00002 -0.00026 -0.00270 -0.00296 -3.06992 D272 1.10986 0.00001 -0.00002 -0.00236 -0.00238 1.10747 D273 -0.97495 0.00000 -0.00008 -0.00205 -0.00213 -0.97709 D274 -0.99027 0.00003 0.00221 -0.00059 0.00162 -0.98865 D275 -3.08555 0.00000 0.00250 -0.00141 0.00109 -3.08446 D276 1.11019 0.00002 0.00282 -0.00107 0.00175 1.11194 D277 1.07577 0.00003 0.00239 -0.00078 0.00161 1.07738 D278 -1.01951 0.00000 0.00268 -0.00159 0.00108 -1.01843 D279 -3.10697 0.00001 0.00300 -0.00125 0.00175 -3.10522 D280 3.10927 -0.00001 0.00258 0.00032 0.00290 3.11217 D281 1.01399 -0.00004 0.00286 -0.00050 0.00237 1.01636 D282 -1.07346 -0.00002 0.00319 -0.00016 0.00303 -1.07043 D283 -0.87460 0.00030 -0.00399 -0.01205 -0.01603 -0.89063 D284 -2.97056 0.00028 -0.00333 -0.01281 -0.01613 -2.98669 D285 1.24269 0.00013 -0.00548 -0.01261 -0.01807 1.22461 D286 1.18475 0.00001 -0.00582 -0.00887 -0.01468 1.17007 D287 -0.91122 -0.00001 -0.00515 -0.00963 -0.01478 -0.92600 D288 -2.98116 -0.00016 -0.00730 -0.00943 -0.01672 -2.99788 D289 -3.08026 -0.00039 -0.00543 -0.00830 -0.01374 -3.09400 D290 1.10696 -0.00041 -0.00476 -0.00906 -0.01384 1.09312 D291 -0.96298 -0.00056 -0.00691 -0.00886 -0.01578 -0.97876 D292 0.95816 0.00049 0.00995 0.01449 0.02445 0.98262 D293 -1.13369 0.00035 0.00993 0.01248 0.02242 -1.11127 D294 3.05747 0.00040 0.00928 0.01456 0.02385 3.08132 D295 -1.06156 0.00003 0.00899 0.00906 0.01805 -1.04351 D296 3.12978 -0.00011 0.00897 0.00704 0.01601 -3.13740 D297 1.03775 -0.00007 0.00832 0.00913 0.01745 1.05519 D298 -3.06595 -0.00006 0.00716 0.00991 0.01707 -3.04889 D299 1.12538 -0.00021 0.00715 0.00790 0.01503 1.14042 D300 -0.96665 -0.00016 0.00649 0.00998 0.01647 -0.95018 D301 -3.05812 0.00047 0.00480 -0.00062 0.00429 -3.05383 D302 -0.20905 0.00130 0.03731 0.01541 0.05261 -0.15644 D303 -2.07668 -0.00262 -0.00321 0.00910 0.00589 -2.07079 D304 1.09825 -0.00215 0.00627 -0.00531 0.00094 1.09919 D305 -0.45250 0.00000 0.00646 0.01736 0.02383 -0.42868 D306 2.72243 0.00046 0.01593 0.00294 0.01888 2.74131 D307 -2.63017 -0.00051 -0.02936 -0.00721 -0.03653 -2.66670 D308 1.94072 -0.00331 -0.03717 -0.01033 -0.04754 1.89318 Item Value Threshold Converged? Maximum Force 0.007524 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.252345 0.001800 NO RMS Displacement 0.051466 0.001200 NO Predicted change in Energy=-2.973057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 05:02:02 2017, MaxMem= 2147483648 cpu: 126.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 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 6 0 -3.629796 -0.379300 -1.089519 2 6 0 -3.930943 -1.753012 -1.275285 3 6 0 -5.188111 -2.098437 -1.790992 4 1 0 -5.425081 -3.149978 -1.942780 5 6 0 -6.141054 -1.129202 -2.093566 6 1 0 -7.116326 -1.422379 -2.479207 7 6 0 -5.839718 0.215997 -1.895761 8 1 0 -6.583063 0.977272 -2.125791 9 6 0 -4.587329 0.615405 -1.409663 10 6 0 -4.335751 2.107451 -1.226356 11 1 0 -3.276045 2.237761 -0.981071 12 6 0 -5.154505 2.673413 -0.050899 13 1 0 -4.903963 2.158010 0.883057 14 1 0 -6.231015 2.556039 -0.239123 15 1 0 -4.942179 3.743628 0.076271 16 6 0 -4.591638 2.900031 -2.522237 17 1 0 -3.984828 2.506411 -3.347953 18 1 0 -4.334214 3.957403 -2.370704 19 1 0 -5.648101 2.849425 -2.818429 20 6 0 -2.967896 -2.888336 -0.941209 21 1 0 -2.135098 -2.463640 -0.369918 22 6 0 -3.608855 -3.978615 -0.060987 23 1 0 -4.037424 -3.547227 0.850914 24 1 0 -2.846398 -4.715362 0.226641 25 1 0 -4.405740 -4.513968 -0.594348 26 6 0 -2.379461 -3.503730 -2.225194 27 1 0 -1.874028 -2.739757 -2.829953 28 1 0 -3.175411 -3.952749 -2.835144 29 1 0 -1.651088 -4.288479 -1.975050 30 6 0 -2.357561 1.075201 1.366772 31 6 0 -1.894610 2.391099 1.626999 32 6 0 -2.402847 3.070889 2.743151 33 1 0 -2.062429 4.086723 2.935210 34 6 0 -3.328841 2.479876 3.597066 35 1 0 -3.720859 3.031970 4.449769 36 6 0 -3.737227 1.170976 3.359114 37 1 0 -4.443595 0.692939 4.035247 38 6 0 -3.256785 0.440989 2.262505 39 6 0 -0.883956 3.142745 0.763941 40 1 0 -0.527203 2.474407 -0.026591 41 6 0 0.343148 3.574577 1.592261 42 1 0 0.834273 2.705811 2.045149 43 1 0 0.052947 4.274427 2.387934 44 1 0 1.069177 4.079800 0.943046 45 6 0 -1.529063 4.371672 0.092040 46 1 0 -2.385072 4.087704 -0.530677 47 1 0 -0.794543 4.885459 -0.542515 48 1 0 -1.880194 5.082068 0.852700 49 6 0 -3.749021 -0.994475 2.118672 50 1 0 -3.192299 -1.468225 1.305502 51 6 0 -5.250528 -1.039296 1.774740 52 1 0 -5.466633 -0.493990 0.851608 53 1 0 -5.834494 -0.591605 2.590933 54 1 0 -5.582213 -2.078482 1.649300 55 6 0 -3.476020 -1.817622 3.395046 56 1 0 -2.426225 -1.746349 3.698313 57 1 0 -3.717897 -2.874011 3.213668 58 1 0 -4.100314 -1.468460 4.228047 59 6 0 3.292672 0.554488 -1.149711 60 6 0 3.716819 1.860813 -1.518257 61 6 0 4.776441 2.006497 -2.422796 62 1 0 5.111028 3.002496 -2.702727 63 6 0 5.421102 0.895125 -2.963688 64 1 0 6.253307 1.026163 -3.653858 65 6 0 4.987285 -0.380367 -2.621483 66 1 0 5.478938 -1.250119 -3.054442 67 6 0 3.920796 -0.577757 -1.728968 68 6 0 3.513892 -2.025223 -1.464482 69 1 0 2.641649 -2.028448 -0.809383 70 6 0 4.622573 -2.805739 -0.732055 71 1 0 4.859377 -2.339285 0.229187 72 1 0 5.535128 -2.840563 -1.343209 73 1 0 4.295481 -3.837387 -0.544001 74 6 0 3.110815 -2.749041 -2.766018 75 1 0 2.326316 -2.198041 -3.301676 76 1 0 2.733615 -3.754635 -2.532737 77 1 0 3.969847 -2.857969 -3.441102 78 6 0 1.747210 3.392128 -1.824903 79 1 0 1.046934 2.547329 -1.788455 80 1 0 2.018536 3.566083 -2.875123 81 1 0 1.225747 4.282042 -1.446862 82 6 0 3.013412 3.108299 -0.988219 83 1 0 2.682946 2.892115 0.036354 84 6 0 3.895922 4.365765 -0.919756 85 1 0 4.832324 4.166665 -0.382892 86 1 0 3.354142 5.163547 -0.394517 87 1 0 4.146319 4.741216 -1.921517 88 6 0 2.231242 -2.223330 1.737438 89 6 0 2.963818 -3.070670 2.580855 90 1 0 2.580482 -4.063148 2.805323 91 6 0 4.175279 -2.666601 3.137295 92 1 0 4.735010 -3.342392 3.782131 93 6 0 4.656995 -1.390842 2.867306 94 1 0 5.599661 -1.065606 3.304402 95 6 0 3.956675 -0.504305 2.034878 96 6 0 4.575435 0.879325 1.831563 97 1 0 3.891539 1.486379 1.230661 98 6 0 5.909352 0.796074 1.064701 99 1 0 5.766447 0.336117 0.081049 100 1 0 6.642648 0.202103 1.627962 101 1 0 6.324172 1.802894 0.919037 102 6 0 4.748955 1.617200 3.174210 103 1 0 3.789496 1.699235 3.701525 104 1 0 5.139823 2.628854 2.997545 105 1 0 5.455236 1.090674 3.830033 106 6 0 0.888800 -2.706873 1.212503 107 1 0 0.756897 -2.264790 0.209999 108 6 0 0.764282 -4.226290 1.020254 109 1 0 1.601118 -4.624292 0.432210 110 1 0 -0.173431 -4.449007 0.494315 111 1 0 0.736172 -4.754104 1.983101 112 6 0 -0.252402 -2.176324 2.093564 113 1 0 -0.230366 -1.083022 2.162482 114 1 0 -0.158271 -2.589149 3.107503 115 1 0 -1.227311 -2.469556 1.687095 116 33 0 -1.891527 0.196031 -0.355818 117 33 0 1.839439 0.412677 0.245303 118 6 0 2.740567 -0.932136 1.439981 119 50 0 0.154563 -0.678268 -1.584511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736289 0.0391597 0.0365301 Leave Link 202 at Thu Oct 12 05:02:03 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.9510491998 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= -0.3444494807 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.6065997190 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 05:02:03 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132585 LenP2D= 276306. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.89D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.95D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8580913838 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1483 1483 1483 1484 1484 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 05:07:20 2017, MaxMem= 2147483648 cpu: 2526.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 05:07:20 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002271 0.001093 0.002521 Ang= 0.41 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78282758329 Leave Link 401 at Thu Oct 12 05:07:46 2017, MaxMem= 2147483648 cpu: 207.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.63898670879 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63898670879 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 5.06D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 GapD= 0.439 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.90D-05 MaxDP=7.80D-03 OVMax= 2.15D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.89D-05 CP: 1.00D+00 E= -6346.64687212783 Delta-E= -0.007885419047 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64687212783 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 5.06D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.438D-01 0.956D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.437D-01 0.956D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=8.74D-03 DE=-7.89D-03 OVMax= 1.87D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.30D-05 CP: 1.00D+00 7.41D-01 E= -6346.64563073333 Delta-E= 0.001241394506 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64687212783 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 1.92D-04 IDIUse=3 WtCom= 3.00D-01 WtEn= 7.00D-01 Coeff-Com: 0.627D-03 0.719D+00 0.281D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: 0.188D-03 0.769D+00 0.230D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=3.99D-03 DE= 1.24D-03 OVMax= 1.16D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 9.87D-06 CP: 1.00D+00 8.45D-01 5.71D-01 E= -6346.64706726132 Delta-E= -0.001436527991 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64706726132 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.162D-02 0.470D+00 0.122D+00 0.410D+00 Coeff-En: 0.000D+00 0.239D+00 0.000D+00 0.761D+00 Coeff: -0.162D-02 0.470D+00 0.121D+00 0.410D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.72D-03 DE=-1.44D-03 OVMax= 3.81D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.02D-06 CP: 1.00D+00 8.93D-01 3.97D-01 5.00D-01 E= -6346.64712319328 Delta-E= -0.000055931958 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64712319328 IErMin= 5 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.290D+00 0.610D-01 0.339D+00 0.312D+00 Coeff: -0.121D-02 0.290D+00 0.610D-01 0.339D+00 0.312D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=8.29D-04 DE=-5.59D-05 OVMax= 2.40D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64906013963 Delta-E= -0.001936946355 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64906013963 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-06 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=8.29D-04 DE=-1.94D-03 OVMax= 3.38D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -6346.64904502741 Delta-E= 0.000015112222 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64906013963 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 9.53D-06 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: 0.624D+00 0.376D+00 Coeff-En: 0.735D+00 0.265D+00 Coeff: 0.680D+00 0.320D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.66D-03 DE= 1.51D-05 OVMax= 4.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.88D-06 CP: 1.00D+00 9.61D-01 E= -6346.64905933309 Delta-E= -0.000014305675 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64906013963 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-01 0.376D+00 0.555D+00 Coeff: 0.692D-01 0.376D+00 0.555D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=7.38D-04 DE=-1.43D-05 OVMax= 2.21D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 9.81D-01 5.85D-01 E= -6346.64906826254 Delta-E= -0.000008929459 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64906826254 IErMin= 4 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.253D+00 0.424D+00 0.327D+00 Coeff: -0.437D-02 0.253D+00 0.424D+00 0.327D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.06D-04 DE=-8.93D-06 OVMax= 5.41D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 9.86D-01 6.53D-01 5.77D-01 E= -6346.64907046117 Delta-E= -0.000002198622 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64907046117 IErMin= 5 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.153D+00 0.259D+00 0.226D+00 0.368D+00 Coeff: -0.577D-02 0.153D+00 0.259D+00 0.226D+00 0.368D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=5.46D-05 DE=-2.20D-06 OVMax= 1.03D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 9.88D-01 6.38D-01 4.75D-01 6.15D-01 E= -6346.64907054902 Delta-E= -0.000000087852 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64907054902 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.704D-01 0.119D+00 0.109D+00 0.249D+00 0.455D+00 Coeff: -0.356D-02 0.704D-01 0.119D+00 0.109D+00 0.249D+00 0.455D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=2.60D-05 DE=-8.79D-08 OVMax= 2.64D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 9.89D-01 6.37D-01 4.85D-01 6.24D-01 CP: 6.65D-01 E= -6346.64907055718 Delta-E= -0.000000008160 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64907055718 IErMin= 7 ErrMin= 5.94D-07 ErrMax= 5.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 8.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.212D-01 0.364D-01 0.362D-01 0.106D+00 0.298D+00 Coeff-Com: 0.503D+00 Coeff: -0.129D-02 0.212D-01 0.364D-01 0.362D-01 0.106D+00 0.298D+00 Coeff: 0.503D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=5.70D-06 DE=-8.16D-09 OVMax= 1.05D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.86D-08 CP: 1.00D+00 9.89D-01 6.38D-01 4.79D-01 6.07D-01 CP: 6.77D-01 8.64D-01 E= -6346.64907055877 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64907055877 IErMin= 8 ErrMin= 3.97D-07 ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-03 0.877D-02 0.152D-01 0.158D-01 0.521D-01 0.164D+00 Coeff-Com: 0.348D+00 0.397D+00 Coeff: -0.603D-03 0.877D-02 0.152D-01 0.158D-01 0.521D-01 0.164D+00 Coeff: 0.348D+00 0.397D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.99D-06 DE=-1.59D-09 OVMax= 5.98D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.02D-09 CP: 1.00D+00 9.89D-01 6.38D-01 4.82D-01 6.12D-01 CP: 6.81D-01 8.85D-01 5.98D-01 E= -6346.64907055832 Delta-E= 0.000000000453 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.64907055877 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.205D-02 0.364D-02 0.418D-02 0.178D-01 0.643D-01 Coeff-Com: 0.158D+00 0.322D+00 0.429D+00 Coeff: -0.180D-03 0.205D-02 0.364D-02 0.418D-02 0.178D-01 0.643D-01 Coeff: 0.158D+00 0.322D+00 0.429D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=6.43D-07 DE= 4.53D-10 OVMax= 2.23D-06 SCF Done: E(RB97D) = -6346.64907056 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0026 KE= 6.329984086328D+03 PE=-3.396509138359D+04 EE= 1.182685162699D+04 Leave Link 502 at Thu Oct 12 05:14:40 2017, MaxMem= 2147483648 cpu: 3272.6 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132585 LenP2D= 276306. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 05:14:44 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 Thu Oct 12 05:14:45 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 05:15:51 2017, MaxMem= 2147483648 cpu: 528.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.86179874D-01-2.19775464D-01 1.20885685D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045923 0.000741540 0.000185689 2 6 0.000089707 -0.000113207 0.000083621 3 6 -0.000383767 -0.000119562 -0.000108637 4 1 -0.000093620 0.000148107 -0.000048715 5 6 0.000052164 -0.000112056 0.000084600 6 1 -0.000034740 0.000016912 -0.000030010 7 6 -0.000012253 -0.000021776 -0.000070333 8 1 -0.000041512 -0.000185459 -0.000026392 9 6 -0.000469937 -0.000030917 -0.000025361 10 6 0.000041567 -0.000031347 -0.000219955 11 1 0.000146855 0.000017788 -0.000029452 12 6 -0.000057124 -0.000142363 0.000205477 13 1 -0.000071352 0.000162425 -0.000141575 14 1 0.000032684 -0.000048057 -0.000080177 15 1 0.000024422 -0.000032739 0.000028798 16 6 -0.000040820 0.000055984 0.000125448 17 1 -0.000012804 0.000007933 -0.000010204 18 1 -0.000025985 -0.000046388 0.000015609 19 1 0.000061675 0.000155662 -0.000037209 20 6 -0.000144018 -0.000343054 -0.000143252 21 1 -0.000030576 -0.000160785 -0.000101564 22 6 0.000159527 -0.000108069 0.000060193 23 1 -0.000071902 -0.000014288 0.000022052 24 1 -0.000029488 -0.000010133 0.000016716 25 1 0.000104046 0.000002639 0.000105910 26 6 -0.000042699 -0.000056674 0.000100884 27 1 -0.000014080 -0.000009978 -0.000038867 28 1 0.000055053 0.000028949 -0.000069562 29 1 -0.000002644 0.000022068 0.000002535 30 6 0.000238326 0.000872383 -0.000263196 31 6 -0.000057829 -0.000515180 -0.000399756 32 6 -0.000107338 -0.000123899 0.000353763 33 1 -0.000230684 -0.000179315 0.000090328 34 6 -0.000050348 -0.000048746 0.000079158 35 1 -0.000023040 0.000006425 0.000045620 36 6 -0.000024141 0.000324454 0.000295131 37 1 0.000125398 0.000169080 0.000031613 38 6 0.000087817 0.000099130 -0.000334208 39 6 0.000127823 -0.000026849 0.000129599 40 1 0.000006141 -0.000398002 -0.000049471 41 6 0.000022728 0.000246794 0.000139589 42 1 0.000075806 -0.000000142 0.000077137 43 1 0.000152312 -0.000043774 -0.000187951 44 1 -0.000126227 -0.000014067 0.000096304 45 6 -0.000190691 0.000127495 -0.000271457 46 1 0.000016257 0.000085928 0.000045366 47 1 0.000018122 -0.000108821 0.000014484 48 1 0.000022894 0.000074054 -0.000165252 49 6 -0.000108248 -0.000022457 0.000251547 50 1 -0.000283790 -0.000010604 -0.000025491 51 6 -0.000178286 0.000030711 -0.000172236 52 1 -0.000108128 -0.000120931 0.000053780 53 1 0.000100998 0.000010833 0.000021624 54 1 0.000021996 -0.000028850 -0.000088369 55 6 -0.000001283 -0.000387186 -0.000201581 56 1 0.000222723 -0.000063442 0.000015324 57 1 0.000000783 0.000065190 0.000109847 58 1 0.000053225 -0.000110963 -0.000014908 59 6 0.000042117 -0.000166214 -0.000151514 60 6 0.000048513 0.000075178 0.000146765 61 6 0.000199981 -0.000061443 -0.000161195 62 1 0.000143719 -0.000241261 -0.000218355 63 6 -0.000058842 0.000097476 -0.000001470 64 1 0.000004040 0.000021388 -0.000022643 65 6 0.000014909 0.000084783 -0.000069646 66 1 0.000032326 0.000004602 -0.000038517 67 6 -0.000006482 0.000141791 -0.000166221 68 6 -0.000018690 -0.000097297 0.000322723 69 1 0.000467488 -0.000058937 -0.000286487 70 6 -0.000149689 0.000005579 -0.000115047 71 1 -0.000038739 0.000181369 0.000136634 72 1 -0.000026799 -0.000092592 0.000113796 73 1 0.000006700 0.000008905 0.000014588 74 6 0.000129696 -0.000085040 -0.000218250 75 1 0.000053727 -0.000044768 -0.000086155 76 1 -0.000039451 0.000018574 -0.000029282 77 1 -0.000065120 0.000160325 0.000081076 78 6 -0.000049613 -0.000096646 0.000271575 79 1 0.000069188 -0.000055984 0.000074360 80 1 0.000027882 0.000051780 -0.000019230 81 1 0.000035434 -0.000137031 0.000062319 82 6 0.000130509 0.000123913 -0.000186462 83 1 0.000109496 0.000118719 -0.000193521 84 6 0.000018528 -0.000015659 0.000031532 85 1 0.000005347 -0.000015477 0.000023801 86 1 -0.000027675 0.000011724 -0.000013041 87 1 -0.000137294 0.000191171 0.000166922 88 6 0.000010280 -0.000031554 0.000239050 89 6 -0.000115452 0.000093403 0.000237033 90 1 0.000228278 0.000108670 0.000057953 91 6 0.000100209 0.000085420 0.000112826 92 1 -0.000005974 -0.000022358 0.000015302 93 6 0.000169675 -0.000312316 0.000026275 94 1 -0.000078917 -0.000073577 0.000041170 95 6 -0.000487231 0.000004970 -0.000472530 96 6 -0.000038302 0.000104021 -0.000083466 97 1 0.000095178 -0.000214851 0.000133184 98 6 -0.000028042 -0.000029253 -0.000116068 99 1 0.000046571 0.000071059 0.000028165 100 1 -0.000051083 0.000020465 0.000041279 101 1 -0.000012812 -0.000027466 0.000014358 102 6 -0.000034936 0.000144875 0.000014433 103 1 0.000017440 0.000017042 0.000028862 104 1 -0.000009966 -0.000008260 0.000017479 105 1 -0.000013258 0.000073879 -0.000004395 106 6 -0.000000178 -0.000031642 0.000110371 107 1 -0.000112439 0.000042277 0.000293899 108 6 -0.000179237 -0.000229199 -0.000143247 109 1 0.000017526 -0.000063485 -0.000019073 110 1 0.000038004 -0.000017706 0.000025197 111 1 -0.000052315 -0.000043620 -0.000168929 112 6 -0.000166998 0.000189590 0.000148213 113 1 0.000113579 0.000435955 -0.000094908 114 1 0.000041390 0.000033096 -0.000077612 115 1 -0.000061734 -0.000214852 -0.000155653 116 33 0.000891144 0.000671527 0.000665647 117 33 -0.001391906 0.000651113 0.000754650 118 6 0.000966306 -0.000622283 -0.000062420 119 50 0.000146377 -0.000616274 -0.000608709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391906 RMS 0.000200808 Leave Link 716 at Thu Oct 12 05:15:51 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 0.002069444 RMS 0.000220929 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 = .22093D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.90D-04 DEPred=-2.97D-04 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 8.4090D-02 7.0220D-01 Trust test= 6.39D-01 RLast= 2.34D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00128 0.00221 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00232 0.00233 0.00233 0.00236 0.00248 Eigenvalues --- 0.00257 0.00299 0.00384 0.00393 0.00429 Eigenvalues --- 0.00462 0.00538 0.00597 0.00827 0.00876 Eigenvalues --- 0.01037 0.01138 0.01179 0.01201 0.01259 Eigenvalues --- 0.01285 0.01300 0.01308 0.01347 0.01443 Eigenvalues --- 0.01481 0.01590 0.01781 0.01834 0.01936 Eigenvalues --- 0.01980 0.02010 0.02097 0.02118 0.02120 Eigenvalues --- 0.02124 0.02129 0.02133 0.02137 0.02143 Eigenvalues --- 0.02152 0.02160 0.02164 0.02170 0.02172 Eigenvalues --- 0.02188 0.02189 0.02205 0.02208 0.02480 Eigenvalues --- 0.02907 0.03275 0.03522 0.03590 0.03639 Eigenvalues --- 0.03683 0.03734 0.03922 0.04031 0.04214 Eigenvalues --- 0.04631 0.04720 0.04820 0.04841 0.04857 Eigenvalues --- 0.04861 0.04886 0.04908 0.04988 0.05073 Eigenvalues --- 0.05270 0.05359 0.05362 0.05373 0.05395 Eigenvalues --- 0.05405 0.05413 0.05418 0.05427 0.05429 Eigenvalues --- 0.05434 0.05441 0.05467 0.05472 0.05478 Eigenvalues --- 0.05480 0.05501 0.05521 0.05538 0.05541 Eigenvalues --- 0.05548 0.05553 0.05557 0.05559 0.05569 Eigenvalues --- 0.05572 0.05576 0.05579 0.05595 0.05604 Eigenvalues --- 0.05606 0.05613 0.05622 0.05624 0.05637 Eigenvalues --- 0.05653 0.05721 0.05778 0.05881 0.05989 Eigenvalues --- 0.07461 0.09510 0.10118 0.10955 0.11329 Eigenvalues --- 0.13897 0.13998 0.14386 0.14574 0.14966 Eigenvalues --- 0.15587 0.15930 0.15971 0.15979 0.15992 Eigenvalues --- 0.15998 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 --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16024 0.16029 0.16034 0.16054 0.16083 Eigenvalues --- 0.16097 0.16125 0.16189 0.16242 0.16305 Eigenvalues --- 0.16667 0.16884 0.16900 0.17095 0.17130 Eigenvalues --- 0.17572 0.17877 0.17921 0.18268 0.18322 Eigenvalues --- 0.18386 0.18437 0.18668 0.18837 0.20260 Eigenvalues --- 0.20845 0.21689 0.22097 0.22138 0.22151 Eigenvalues --- 0.22433 0.22928 0.23391 0.23443 0.23483 Eigenvalues --- 0.23542 0.24358 0.24715 0.24850 0.24896 Eigenvalues --- 0.24977 0.25017 0.25269 0.25450 0.26651 Eigenvalues --- 0.27090 0.27963 0.28185 0.28265 0.28276 Eigenvalues --- 0.28302 0.28350 0.28352 0.28384 0.28387 Eigenvalues --- 0.28436 0.28449 0.28475 0.28490 0.28501 Eigenvalues --- 0.28643 0.28706 0.28931 0.29435 0.29598 Eigenvalues --- 0.29773 0.29833 0.29970 0.30037 0.30613 Eigenvalues --- 0.30917 0.32729 0.33375 0.33521 0.33671 Eigenvalues --- 0.33757 0.33776 0.33782 0.33789 0.33798 Eigenvalues --- 0.33800 0.33808 0.33821 0.33823 0.33824 Eigenvalues --- 0.33828 0.33829 0.33832 0.33841 0.33843 Eigenvalues --- 0.33850 0.33851 0.33851 0.33859 0.33865 Eigenvalues --- 0.33867 0.33880 0.33886 0.33894 0.33899 Eigenvalues --- 0.33908 0.33915 0.33926 0.33928 0.33934 Eigenvalues --- 0.33936 0.33946 0.33952 0.33955 0.33979 Eigenvalues --- 0.33995 0.34031 0.34056 0.34087 0.34122 Eigenvalues --- 0.34146 0.34167 0.34178 0.34208 0.34229 Eigenvalues --- 0.34272 0.34305 0.34318 0.34476 0.34499 Eigenvalues --- 0.34756 0.34824 0.34910 0.34927 0.34939 Eigenvalues --- 0.34943 0.34943 0.34984 0.34994 0.35026 Eigenvalues --- 0.35038 0.35043 0.35082 0.35148 0.35666 Eigenvalues --- 0.36102 0.37840 0.38545 0.39796 0.40164 Eigenvalues --- 0.40498 0.40834 0.41684 0.42474 0.42957 Eigenvalues --- 0.43132 0.43315 0.43893 0.44837 0.45359 Eigenvalues --- 0.45362 0.45453 0.45522 0.45587 0.45640 Eigenvalues --- 0.45727 0.46682 0.46690 0.46770 0.46856 Eigenvalues --- 0.47960 0.51994 0.68266 0.76944 0.87688 Eigenvalues --- 2.30892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.62837408D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.85D-04 SmlDif= 1.00D-05 RMS Error= 0.5922711596D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.62128 0.18415 0.09350 0.04543 0.05564 Iteration 1 RMS(Cart)= 0.02268248 RMS(Int)= 0.00014664 Iteration 2 RMS(Cart)= 0.00028750 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000714 ITry= 1 IFail=0 DXMaxC= 1.38D-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 2.68067 0.00102 0.00111 0.00131 0.00242 2.68309 R2 2.67835 0.00040 0.00011 0.00076 0.00087 2.67922 R3 3.72756 0.00079 0.00477 0.00205 0.00682 3.73437 R4 2.64949 0.00044 0.00025 0.00019 0.00044 2.64993 R5 2.88332 0.00046 0.00073 -0.00011 0.00062 2.88394 R6 2.05705 -0.00012 -0.00021 0.00011 -0.00011 2.05695 R7 2.63145 -0.00024 0.00005 -0.00053 -0.00048 2.63097 R8 2.05783 0.00004 0.00004 0.00001 0.00005 2.05788 R9 2.63174 -0.00013 -0.00013 -0.00037 -0.00050 2.63124 R10 2.05713 -0.00010 -0.00006 -0.00010 -0.00016 2.05697 R11 2.64851 0.00016 -0.00010 0.00035 0.00026 2.64877 R12 2.88026 0.00010 -0.00006 -0.00033 -0.00040 2.87986 R13 2.07020 0.00014 -0.00027 0.00001 -0.00026 2.06994 R14 2.91065 0.00003 0.00010 -0.00012 -0.00002 2.91063 R15 2.91102 0.00001 0.00005 -0.00003 0.00003 2.91104 R16 2.07068 -0.00021 -0.00008 -0.00035 -0.00042 2.07026 R17 2.07705 -0.00001 -0.00005 0.00003 -0.00002 2.07703 R18 2.07579 -0.00002 -0.00004 -0.00002 -0.00006 2.07573 R19 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 R20 2.07635 -0.00005 0.00003 -0.00008 -0.00006 2.07629 R21 2.07561 -0.00005 -0.00001 -0.00004 -0.00005 2.07555 R22 2.07034 -0.00014 0.00014 -0.00061 -0.00047 2.06987 R23 2.91185 0.00013 0.00001 -0.00002 -0.00002 2.91183 R24 2.91139 0.00001 0.00011 -0.00020 -0.00010 2.91130 R25 2.07124 0.00004 0.00009 -0.00008 0.00002 2.07126 R26 2.07601 -0.00001 -0.00003 -0.00001 -0.00005 2.07596 R27 2.07535 -0.00013 -0.00025 0.00012 -0.00013 2.07521 R28 2.07427 0.00001 -0.00007 0.00008 0.00001 2.07428 R29 2.07629 -0.00001 0.00007 -0.00006 0.00001 2.07630 R30 2.07778 -0.00002 0.00001 -0.00003 -0.00002 2.07776 R31 2.68157 -0.00076 -0.00136 0.00156 0.00020 2.68177 R32 2.68126 0.00020 0.00051 0.00011 0.00062 2.68187 R33 3.75929 -0.00027 0.00145 0.00134 0.00279 3.76209 R34 2.64981 0.00047 0.00025 0.00040 0.00065 2.65046 R35 2.88532 0.00015 -0.00027 0.00068 0.00041 2.88573 R36 2.05684 -0.00022 -0.00024 -0.00012 -0.00036 2.05648 R37 2.62932 -0.00002 -0.00004 -0.00026 -0.00030 2.62902 R38 2.05762 0.00005 0.00003 0.00004 0.00007 2.05769 R39 2.62979 -0.00020 -0.00007 -0.00059 -0.00066 2.62913 R40 2.05679 -0.00014 -0.00017 -0.00003 -0.00019 2.05660 R41 2.64983 0.00043 0.00046 0.00008 0.00054 2.65037 R42 2.88054 0.00070 0.00086 0.00009 0.00096 2.88150 R43 2.06913 0.00028 0.00048 -0.00027 0.00021 2.06934 R44 2.91433 0.00022 0.00028 0.00000 0.00028 2.91461 R45 2.91402 0.00036 0.00047 0.00050 0.00096 2.91499 R46 2.07101 0.00007 0.00030 -0.00011 0.00019 2.07120 R47 2.07621 -0.00020 -0.00030 -0.00009 -0.00039 2.07582 R48 2.07341 -0.00015 -0.00044 -0.00009 -0.00053 2.07288 R49 2.07110 -0.00006 -0.00019 -0.00031 -0.00050 2.07059 R50 2.07539 -0.00005 -0.00029 0.00012 -0.00017 2.07522 R51 2.07574 -0.00007 -0.00010 -0.00002 -0.00012 2.07563 R52 2.06631 -0.00013 -0.00040 -0.00032 -0.00072 2.06560 R53 2.91215 0.00021 0.00021 0.00005 0.00026 2.91241 R54 2.91608 0.00023 0.00027 0.00020 0.00047 2.91656 R55 2.06684 -0.00009 0.00010 -0.00018 -0.00009 2.06675 R56 2.07665 -0.00004 -0.00015 0.00004 -0.00011 2.07654 R57 2.07497 0.00003 0.00001 0.00002 0.00003 2.07500 R58 2.06933 0.00021 -0.00008 0.00018 0.00010 2.06943 R59 2.07643 -0.00008 -0.00004 -0.00006 -0.00010 2.07633 R60 2.07487 -0.00008 -0.00010 -0.00002 -0.00012 2.07475 R61 2.68728 0.00038 0.00016 0.00082 0.00098 2.68825 R62 2.68052 0.00031 0.00046 -0.00007 0.00039 2.68091 R63 3.81615 0.00104 0.00620 0.00214 0.00835 3.82450 R64 2.64711 0.00042 0.00018 0.00031 0.00049 2.64760 R65 2.88575 0.00014 -0.00058 0.00069 0.00011 2.88586 R66 2.05479 -0.00012 -0.00009 -0.00015 -0.00025 2.05454 R67 2.63432 -0.00030 -0.00021 -0.00015 -0.00037 2.63395 R68 2.05804 0.00002 0.00002 0.00000 0.00002 2.05806 R69 2.62677 -0.00015 -0.00018 -0.00037 -0.00055 2.62623 R70 2.05767 0.00003 -0.00004 0.00006 0.00003 2.05770 R71 2.65434 0.00015 0.00015 0.00028 0.00043 2.65477 R72 2.88496 -0.00010 0.00047 -0.00023 0.00025 2.88521 R73 2.06142 -0.00055 -0.00038 -0.00040 -0.00078 2.06065 R74 2.91216 -0.00013 0.00022 -0.00039 -0.00017 2.91198 R75 2.91556 0.00017 -0.00002 0.00036 0.00034 2.91590 R76 2.06806 0.00019 0.00004 0.00014 0.00018 2.06824 R77 2.07653 -0.00008 -0.00007 -0.00006 -0.00013 2.07640 R78 2.07582 -0.00001 0.00001 0.00000 0.00002 2.07584 R79 2.07523 -0.00002 0.00000 0.00000 0.00000 2.07523 R80 2.07691 -0.00001 -0.00009 0.00009 0.00000 2.07691 R81 2.07486 -0.00012 -0.00016 -0.00010 -0.00026 2.07460 R82 2.07474 0.00000 -0.00022 -0.00005 -0.00027 2.07447 R83 2.07598 0.00003 0.00005 -0.00002 0.00002 2.07601 R84 2.07594 -0.00011 -0.00053 0.00010 -0.00043 2.07550 R85 2.91769 -0.00033 -0.00055 0.00018 -0.00038 2.91732 R86 2.07499 -0.00024 -0.00026 -0.00017 -0.00043 2.07456 R87 2.90596 0.00007 0.00010 -0.00016 -0.00006 2.90590 R88 2.07415 0.00002 0.00007 -0.00004 0.00003 2.07418 R89 2.07514 0.00002 0.00008 -0.00012 -0.00003 2.07510 R90 2.07628 -0.00012 -0.00009 -0.00008 -0.00018 2.07611 R91 2.64966 0.00021 0.00041 -0.00033 0.00009 2.64975 R92 2.87308 0.00032 0.00062 -0.00036 0.00026 2.87334 R93 2.68253 -0.00003 -0.00049 0.00075 0.00025 2.68278 R94 2.05481 -0.00017 -0.00008 -0.00023 -0.00031 2.05450 R95 2.63245 0.00007 -0.00009 0.00032 0.00022 2.63267 R96 2.05781 0.00002 0.00001 0.00003 0.00004 2.05785 R97 2.62699 -0.00009 0.00028 -0.00070 -0.00043 2.62657 R98 2.05750 -0.00007 -0.00002 -0.00008 -0.00010 2.05740 R99 2.65191 0.00032 -0.00011 0.00076 0.00066 2.65256 R100 2.88988 0.00011 -0.00032 0.00041 0.00009 2.88997 R101 2.68305 -0.00049 -0.00024 -0.00053 -0.00077 2.68228 R102 2.06777 -0.00025 -0.00092 0.00002 -0.00090 2.06687 R103 2.91186 -0.00003 -0.00005 -0.00001 -0.00006 2.91180 R104 2.91366 0.00015 0.00012 0.00022 0.00034 2.91400 R105 2.06971 -0.00006 0.00006 -0.00019 -0.00013 2.06958 R106 2.07680 -0.00002 -0.00002 -0.00006 -0.00008 2.07672 R107 2.07610 -0.00003 -0.00003 -0.00007 -0.00010 2.07600 R108 2.07470 0.00000 0.00002 0.00002 0.00004 2.07474 R109 2.07649 -0.00001 -0.00003 0.00001 -0.00002 2.07647 R110 2.07540 -0.00005 0.00000 -0.00004 -0.00005 2.07536 R111 2.08543 -0.00024 0.00019 0.00020 0.00039 2.08582 R112 2.90372 0.00040 0.00023 -0.00001 0.00022 2.90394 R113 2.90311 0.00011 -0.00047 0.00043 -0.00005 2.90306 R114 2.07397 0.00005 0.00001 0.00019 0.00019 2.07416 R115 2.07485 -0.00004 0.00005 -0.00018 -0.00013 2.07472 R116 2.07565 -0.00012 -0.00018 0.00011 -0.00007 2.07558 R117 2.07056 0.00043 0.00028 0.00017 0.00045 2.07101 R118 2.07643 -0.00008 -0.00015 0.00002 -0.00012 2.07630 R119 2.07151 0.00017 0.00025 -0.00031 -0.00006 2.07146 R120 4.80324 0.00027 0.00181 0.00339 0.00520 4.80844 R121 3.80197 0.00064 0.00223 0.00262 0.00485 3.80682 R122 5.13268 0.00034 0.00899 0.00040 0.00940 5.14208 A1 2.10207 -0.00043 -0.00128 -0.00093 -0.00221 2.09987 A2 2.11559 0.00031 0.00090 0.00072 0.00162 2.11721 A3 2.06539 0.00012 0.00033 0.00025 0.00058 2.06597 A4 2.06816 -0.00007 0.00034 0.00029 0.00063 2.06879 A5 2.16266 0.00048 -0.00020 0.00225 0.00205 2.16470 A6 2.05236 -0.00041 -0.00014 -0.00254 -0.00268 2.04969 A7 2.07657 0.00008 0.00026 -0.00006 0.00019 2.07676 A8 2.12006 0.00014 0.00027 0.00019 0.00046 2.12052 A9 2.08645 -0.00021 -0.00053 -0.00012 -0.00065 2.08580 A10 2.09723 0.00000 0.00027 -0.00001 0.00025 2.09748 A11 2.08677 0.00006 -0.00032 -0.00003 -0.00035 2.08642 A12 2.09918 -0.00006 0.00005 0.00005 0.00009 2.09928 A13 2.09177 -0.00024 0.00008 -0.00077 -0.00069 2.09108 A14 2.11517 0.00014 -0.00001 0.00037 0.00036 2.11553 A15 2.07623 0.00010 -0.00007 0.00041 0.00034 2.07657 A16 2.07378 0.00016 0.00102 0.00012 0.00114 2.07491 A17 2.15119 -0.00030 -0.00109 0.00078 -0.00030 2.15088 A18 2.05803 0.00014 0.00010 -0.00095 -0.00085 2.05718 A19 1.87867 -0.00007 0.00035 -0.00126 -0.00091 1.87777 A20 1.94308 -0.00021 0.00068 -0.00070 -0.00002 1.94306 A21 1.95528 0.00039 -0.00046 0.00131 0.00085 1.95613 A22 1.87509 0.00016 0.00009 0.00049 0.00058 1.87568 A23 1.86277 -0.00010 -0.00007 -0.00002 -0.00009 1.86267 A24 1.94404 -0.00017 -0.00058 0.00013 -0.00045 1.94360 A25 1.93488 0.00013 0.00067 -0.00013 0.00054 1.93542 A26 1.92912 -0.00016 -0.00053 0.00005 -0.00049 1.92863 A27 1.92155 0.00001 -0.00015 -0.00001 -0.00016 1.92139 A28 1.89618 0.00002 0.00021 -0.00005 0.00016 1.89634 A29 1.89167 -0.00006 -0.00017 0.00001 -0.00016 1.89151 A30 1.88934 0.00007 -0.00003 0.00013 0.00010 1.88944 A31 1.93529 0.00001 0.00016 -0.00010 0.00006 1.93534 A32 1.91793 -0.00008 -0.00004 -0.00024 -0.00028 1.91765 A33 1.94220 0.00020 0.00002 0.00053 0.00055 1.94275 A34 1.89579 0.00001 -0.00008 -0.00001 -0.00009 1.89570 A35 1.88845 -0.00006 -0.00006 0.00010 0.00004 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-3.12387 D247 3.13407 -0.00008 0.00036 -0.00387 -0.00351 3.13056 D248 -0.01156 0.00002 0.00231 -0.00325 -0.00094 -0.01250 D249 -0.00089 -0.00004 0.00109 -0.00300 -0.00191 -0.00280 D250 3.13666 0.00006 0.00304 -0.00239 0.00066 3.13731 D251 3.12446 -0.00014 -0.00340 -0.00323 -0.00662 3.11784 D252 -0.01821 -0.00010 -0.00279 0.00140 -0.00139 -0.01960 D253 -0.02114 -0.00004 -0.00146 -0.00262 -0.00408 -0.02521 D254 3.11937 0.00000 -0.00086 0.00201 0.00115 3.12053 D255 -3.06520 -0.00002 -0.00324 0.00183 -0.00141 -3.06660 D256 1.15494 -0.00003 -0.00262 0.00103 -0.00159 1.15335 D257 -1.02397 -0.00005 -0.00349 0.00102 -0.00247 -1.02644 D258 0.07754 -0.00007 -0.00388 -0.00307 -0.00694 0.07060 D259 -1.98550 -0.00008 -0.00326 -0.00386 -0.00713 -1.99263 D260 2.11877 -0.00010 -0.00413 -0.00388 -0.00800 2.11076 D261 0.04217 0.00011 0.00085 0.00281 0.00366 0.04583 D262 -3.12620 -0.00028 -0.00504 -0.00528 -0.01031 -3.13651 D263 -3.10059 0.00016 0.00150 0.00781 0.00932 -3.09127 D264 0.01422 -0.00023 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0.00024 -1.07019 D283 -0.89063 0.00001 0.00509 -0.00503 0.00007 -0.89056 D284 -2.98669 0.00003 0.00544 -0.00535 0.00009 -2.98661 D285 1.22461 0.00005 0.00539 -0.00490 0.00049 1.22510 D286 1.17007 0.00006 0.00353 -0.00371 -0.00018 1.16988 D287 -0.92600 0.00009 0.00387 -0.00403 -0.00016 -0.92616 D288 -2.99788 0.00010 0.00382 -0.00359 0.00024 -2.99764 D289 -3.09400 -0.00011 0.00294 -0.00536 -0.00242 -3.09642 D290 1.09312 -0.00008 0.00328 -0.00568 -0.00240 1.09072 D291 -0.97876 -0.00007 0.00324 -0.00523 -0.00200 -0.98076 D292 0.98262 -0.00015 -0.00501 0.00957 0.00456 0.98718 D293 -1.11127 -0.00018 -0.00422 0.00863 0.00441 -1.10686 D294 3.08132 -0.00016 -0.00511 0.00965 0.00454 3.08586 D295 -1.04351 0.00010 -0.00240 0.00945 0.00705 -1.03646 D296 -3.13740 0.00007 -0.00162 0.00852 0.00690 -3.13049 D297 1.05519 0.00008 -0.00251 0.00953 0.00703 1.06222 D298 -3.04889 0.00020 -0.00249 0.01131 0.00882 -3.04007 D299 1.14042 0.00017 -0.00170 0.01037 0.00867 1.14908 D300 -0.95018 0.00019 -0.00259 0.01139 0.00880 -0.94139 D301 -3.05383 0.00030 0.00138 -0.00413 -0.00278 -3.05661 D302 -0.15644 0.00010 -0.01649 0.00786 -0.00860 -0.16504 D303 -2.07079 -0.00097 -0.00400 -0.01086 -0.01486 -2.08565 D304 1.09919 -0.00056 0.00221 -0.00228 -0.00007 1.09912 D305 -0.42868 -0.00027 -0.00800 -0.01114 -0.01914 -0.44782 D306 2.74131 0.00013 -0.00179 -0.00257 -0.00436 2.73695 D307 -2.66670 0.00055 0.00921 0.00091 0.01011 -2.65659 D308 1.89318 -0.00031 0.01142 0.00222 0.01365 1.90683 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.137876 0.001800 NO RMS Displacement 0.022698 0.001200 NO Predicted change in Energy=-1.094544D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 05:16:08 2017, MaxMem= 2147483648 cpu: 119.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.42D-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 6 0 -3.637300 -0.369582 -1.088324 2 6 0 -3.950213 -1.741715 -1.276079 3 6 0 -5.213030 -2.077171 -1.785153 4 1 0 -5.458729 -3.126597 -1.937294 5 6 0 -6.160505 -1.101090 -2.081671 6 1 0 -7.139798 -1.386686 -2.462861 7 6 0 -5.848226 0.241365 -1.884039 8 1 0 -6.587615 1.007777 -2.109317 9 6 0 -4.590749 0.631396 -1.403098 10 6 0 -4.329544 2.121388 -1.218310 11 1 0 -3.268800 2.243668 -0.973984 12 6 0 -5.143718 2.691171 -0.041534 13 1 0 -4.896447 2.173257 0.891643 14 1 0 -6.221000 2.581239 -0.229778 15 1 0 -4.924092 3.759740 0.086808 16 6 0 -4.581040 2.918186 -2.512479 17 1 0 -3.980129 2.519931 -3.340300 18 1 0 -4.312764 3.972683 -2.359956 19 1 0 -5.638616 2.878876 -2.806297 20 6 0 -2.995634 -2.887464 -0.951944 21 1 0 -2.155001 -2.472526 -0.385459 22 6 0 -3.639605 -3.974740 -0.070223 23 1 0 -4.061199 -3.541868 0.844233 24 1 0 -2.880631 -4.716804 0.212812 25 1 0 -4.442384 -4.504429 -0.600245 26 6 0 -2.421453 -3.504204 -2.241662 27 1 0 -1.912479 -2.743145 -2.847134 28 1 0 -3.225324 -3.943329 -2.848430 29 1 0 -1.699125 -4.296761 -1.998758 30 6 0 -2.348070 1.072199 1.367599 31 6 0 -1.881040 2.385907 1.632139 32 6 0 -2.385327 3.062403 2.752508 33 1 0 -2.042954 4.076710 2.948033 34 6 0 -3.308993 2.470022 3.607735 35 1 0 -3.696700 3.019385 4.464213 36 6 0 -3.719680 1.162795 3.366610 37 1 0 -4.423399 0.683382 4.044364 38 6 0 -3.245271 0.436319 2.264694 39 6 0 -0.868151 3.138207 0.771893 40 1 0 -0.497627 2.463316 -0.006802 41 6 0 0.346508 3.591106 1.607547 42 1 0 0.841433 2.732534 2.075722 43 1 0 0.042366 4.297976 2.391433 44 1 0 1.073789 4.095714 0.959728 45 6 0 -1.516210 4.354299 0.078647 46 1 0 -2.366580 4.058168 -0.545659 47 1 0 -0.780287 4.862846 -0.558342 48 1 0 -1.875693 5.073601 0.826847 49 6 0 -3.740404 -0.998493 2.118943 50 1 0 -3.191854 -1.468355 1.298506 51 6 0 -5.244848 -1.042153 1.787303 52 1 0 -5.469759 -0.491405 0.869576 53 1 0 -5.821957 -0.600305 2.611439 54 1 0 -5.576477 -2.080884 1.657847 55 6 0 -3.455292 -1.829909 3.387590 56 1 0 -2.402173 -1.762360 3.680186 57 1 0 -3.700831 -2.884820 3.202877 58 1 0 -4.070056 -1.484828 4.229251 59 6 0 3.287729 0.556832 -1.155949 60 6 0 3.711942 1.865895 -1.516618 61 6 0 4.769619 2.018222 -2.422737 62 1 0 5.103650 3.015537 -2.698101 63 6 0 5.414416 0.911010 -2.971442 64 1 0 6.245071 1.047077 -3.662523 65 6 0 4.983420 -0.366606 -2.634815 66 1 0 5.476309 -1.233069 -3.072966 67 6 0 3.918184 -0.570873 -1.741993 68 6 0 3.518374 -2.021686 -1.484367 69 1 0 2.637478 -2.032505 -0.841731 70 6 0 4.620544 -2.794529 -0.734382 71 1 0 4.838800 -2.325419 0.230061 72 1 0 5.542941 -2.824458 -1.330716 73 1 0 4.296685 -3.827950 -0.550463 74 6 0 3.141491 -2.747655 -2.792751 75 1 0 2.361229 -2.203102 -3.341038 76 1 0 2.769316 -3.756746 -2.566618 77 1 0 4.012180 -2.847957 -3.453867 78 6 0 1.732482 3.389680 -1.795420 79 1 0 1.040208 2.538388 -1.761562 80 1 0 1.992157 3.578020 -2.846117 81 1 0 1.206679 4.270118 -1.402173 82 6 0 3.009343 3.108704 -0.974488 83 1 0 2.691200 2.886176 0.052377 84 6 0 3.884067 4.371659 -0.907933 85 1 0 4.829537 4.175001 -0.386246 86 1 0 3.343847 5.160482 -0.367806 87 1 0 4.116742 4.758475 -1.909540 88 6 0 2.236740 -2.232028 1.737912 89 6 0 2.969394 -3.077274 2.583434 90 1 0 2.584903 -4.067661 2.814273 91 6 0 4.183421 -2.673438 3.134723 92 1 0 4.742952 -3.347312 3.781772 93 6 0 4.666725 -1.399922 2.858221 94 1 0 5.609688 -1.073860 3.293927 95 6 0 3.966119 -0.515438 2.023267 96 6 0 4.583022 0.869131 1.820332 97 1 0 3.900280 1.473711 1.216496 98 6 0 5.920024 0.788907 1.058602 99 1 0 5.782269 0.328925 0.074303 100 1 0 6.652467 0.196781 1.624824 101 1 0 6.332932 1.796715 0.914758 102 6 0 4.748979 1.609586 3.162723 103 1 0 3.787297 1.689060 3.686407 104 1 0 5.137006 2.622340 2.986165 105 1 0 5.454551 1.086420 3.821950 106 6 0 0.888640 -2.709109 1.221230 107 1 0 0.767126 -2.290469 0.207187 108 6 0 0.737884 -4.230482 1.065854 109 1 0 1.568944 -4.657947 0.490238 110 1 0 -0.202253 -4.449206 0.542717 111 1 0 0.697559 -4.734227 2.041038 112 6 0 -0.246731 -2.135567 2.082621 113 1 0 -0.209867 -1.040789 2.116804 114 1 0 -0.159563 -2.517623 3.109096 115 1 0 -1.224670 -2.428515 1.683370 116 33 0 -1.889279 0.194599 -0.359438 117 33 0 1.836141 0.404733 0.246076 118 6 0 2.749194 -0.944008 1.431557 119 50 0 0.153749 -0.693312 -1.589157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735693 0.0391274 0.0365120 Leave Link 202 at Thu Oct 12 05:16:09 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9460.3439185725 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= -0.3447208116 Hartrees. Nuclear repulsion after empirical dispersion term = 9459.9991977609 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 05:16:09 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132560 LenP2D= 276248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.99D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8609006500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1483 1483 1483 1484 1484 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 05:21:28 2017, MaxMem= 2147483648 cpu: 2540.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 05:21:28 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000828 -0.000722 0.000608 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78339698066 Leave Link 401 at Thu Oct 12 05:21:55 2017, MaxMem= 2147483648 cpu: 208.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64515388829 DIIS: error= 4.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64515388829 IErMin= 1 ErrMin= 4.19D-04 ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.28D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=5.41D-03 OVMax= 6.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.57D-05 CP: 1.00D+00 E= -6346.64714094437 Delta-E= -0.001987056081 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64714094437 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.28D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01 0.984D+00 Coeff: 0.159D-01 0.984D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.39D-03 DE=-1.99D-03 OVMax= 6.96D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 9.69D-01 E= -6346.64696577948 Delta-E= 0.000175164891 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64714094437 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.95D-05 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: -0.592D-03 0.747D+00 0.254D+00 Coeff-En: 0.000D+00 0.831D+00 0.169D+00 Coeff: -0.251D-03 0.795D+00 0.205D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.94D-03 DE= 1.75D-04 OVMax= 5.89D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 9.83D-01 4.54D-01 E= -6346.64715769323 Delta-E= -0.000191913745 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64715769323 IErMin= 4 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.488D+00 0.122D+00 0.392D+00 Coeff: -0.195D-02 0.488D+00 0.122D+00 0.392D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=5.17D-04 DE=-1.92D-04 OVMax= 1.42D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.64912111153 Delta-E= -0.001963418306 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64912111153 IErMin= 1 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-06 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=5.17D-04 DE=-1.96D-03 OVMax= 3.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -6346.64910598356 Delta-E= 0.000015127976 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64912111153 IErMin= 1 ErrMin= 4.41D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D+00 0.373D+00 Coeff: 0.627D+00 0.373D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.09D-06 MaxDP=1.70D-03 DE= 1.51D-05 OVMax= 4.55D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.96D-06 CP: 1.00D+00 9.45D-01 E= -6346.64911056303 Delta-E= -0.000004579475 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64912111153 IErMin= 1 ErrMin= 4.41D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-01 0.454D+00 0.499D+00 Coeff: 0.472D-01 0.454D+00 0.499D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.11D-03 DE=-4.58D-06 OVMax= 2.91D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 9.90D-01 5.33D-01 E= -6346.64912831163 Delta-E= -0.000017748596 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64912831163 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 9.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.336D+00 0.400D+00 0.268D+00 Coeff: -0.458D-02 0.336D+00 0.400D+00 0.268D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.27D-04 DE=-1.77D-05 OVMax= 7.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 9.87D-01 5.66D-01 4.04D-01 E= -6346.64913129161 Delta-E= -0.000002979978 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64913129161 IErMin= 5 ErrMin= 5.43D-06 ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.197D+00 0.237D+00 0.181D+00 0.391D+00 Coeff: -0.623D-02 0.197D+00 0.237D+00 0.181D+00 0.391D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.63D-05 DE=-2.98D-06 OVMax= 9.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 9.88D-01 5.59D-01 3.99D-01 7.50D-01 E= -6346.64913135333 Delta-E= -0.000000061722 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64913135333 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.823D-01 0.100D+00 0.827D-01 0.276D+00 0.462D+00 Coeff: -0.329D-02 0.823D-01 0.100D+00 0.827D-01 0.276D+00 0.462D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.65D-05 DE=-6.17D-08 OVMax= 3.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 9.89D-01 5.60D-01 3.82D-01 6.72D-01 CP: 7.12D-01 E= -6346.64913136124 Delta-E= -0.000000007911 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64913136124 IErMin= 7 ErrMin= 7.13D-07 ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.337D-01 0.413D-01 0.360D-01 0.141D+00 0.328D+00 Coeff-Com: 0.422D+00 Coeff: -0.162D-02 0.337D-01 0.413D-01 0.360D-01 0.141D+00 0.328D+00 Coeff: 0.422D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=5.15D-06 DE=-7.91D-09 OVMax= 1.41D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 9.89D-01 5.61D-01 3.88D-01 6.77D-01 CP: 7.38D-01 7.12D-01 E= -6346.64913136290 Delta-E= -0.000000001657 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64913136290 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-03 0.108D-01 0.133D-01 0.127D-01 0.597D-01 0.168D+00 Coeff-Com: 0.316D+00 0.420D+00 Coeff: -0.591D-03 0.108D-01 0.133D-01 0.127D-01 0.597D-01 0.168D+00 Coeff: 0.316D+00 0.420D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.24D-06 DE=-1.66D-09 OVMax= 5.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 9.89D-01 5.60D-01 3.87D-01 6.83D-01 CP: 7.41D-01 7.40D-01 6.23D-01 E= -6346.64913136276 Delta-E= 0.000000000133 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.64913136290 IErMin= 9 ErrMin= 9.45D-08 ErrMax= 9.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.203D-02 0.256D-02 0.279D-02 0.181D-01 0.598D-01 Coeff-Com: 0.135D+00 0.256D+00 0.523D+00 Coeff: -0.150D-03 0.203D-02 0.256D-02 0.279D-02 0.181D-01 0.598D-01 Coeff: 0.135D+00 0.256D+00 0.523D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=7.96D-07 DE= 1.33D-10 OVMax= 1.73D-06 SCF Done: E(RB97D) = -6346.64913136 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0026 KE= 6.329961874542D+03 PE=-3.396185209898D+04 EE= 1.182524189532D+04 Leave Link 502 at Thu Oct 12 05:28:29 2017, MaxMem= 2147483648 cpu: 3112.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132560 LenP2D= 276248. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 05:28:33 2017, MaxMem= 2147483648 cpu: 31.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 05:28:33 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 05:29:40 2017, MaxMem= 2147483648 cpu: 529.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.89123918D-01-2.14196159D-01 1.28604272D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110216 0.000153691 0.000067211 2 6 0.000128965 0.000138845 0.000156946 3 6 -0.000168128 -0.000004725 -0.000075595 4 1 -0.000016404 0.000095148 -0.000039546 5 6 -0.000022606 -0.000085063 0.000012968 6 1 -0.000027105 0.000012781 -0.000011426 7 6 0.000037300 0.000000484 0.000017778 8 1 0.000001521 -0.000059259 -0.000048454 9 6 -0.000306792 -0.000137185 0.000168613 10 6 0.000052638 -0.000085857 -0.000183110 11 1 0.000053249 -0.000138355 -0.000049659 12 6 -0.000027778 -0.000044023 0.000080526 13 1 -0.000012185 0.000039566 0.000006769 14 1 0.000031420 -0.000032576 -0.000052502 15 1 0.000006659 -0.000008346 0.000030087 16 6 0.000009339 0.000003763 0.000096830 17 1 -0.000010202 0.000016990 -0.000003001 18 1 -0.000015544 -0.000020985 0.000021125 19 1 0.000027552 0.000076007 -0.000006094 20 6 0.000072264 0.000054576 -0.000053972 21 1 0.000168844 0.000068820 0.000076189 22 6 0.000085832 -0.000062654 0.000126197 23 1 0.000006324 -0.000067091 0.000001998 24 1 -0.000012654 -0.000016955 0.000002806 25 1 0.000066108 0.000010175 0.000059595 26 6 0.000024351 0.000019395 0.000020196 27 1 0.000015351 0.000049228 -0.000004621 28 1 0.000040685 0.000010367 -0.000041365 29 1 -0.000013392 -0.000002684 0.000030660 30 6 0.000188964 0.000681700 -0.000146525 31 6 -0.000063384 -0.000320666 -0.000024333 32 6 -0.000103324 -0.000114033 0.000109800 33 1 -0.000229430 -0.000097968 0.000034372 34 6 -0.000056979 0.000027430 0.000056006 35 1 -0.000011447 0.000012427 0.000011052 36 6 -0.000077066 0.000061470 0.000100461 37 1 0.000072513 0.000024293 0.000039182 38 6 -0.000044658 0.000011696 -0.000215213 39 6 -0.000054000 -0.000172952 -0.000135608 40 1 0.000003960 -0.000306001 -0.000050059 41 6 0.000103116 -0.000038532 -0.000167293 42 1 0.000074715 -0.000048937 0.000029045 43 1 0.000241308 -0.000036463 -0.000136214 44 1 0.000032459 -0.000013797 -0.000027478 45 6 -0.000163462 0.000060260 -0.000056904 46 1 0.000149901 0.000184261 0.000073843 47 1 -0.000069521 -0.000050091 0.000073487 48 1 -0.000030477 0.000013548 0.000011275 49 6 -0.000044122 -0.000048857 0.000091386 50 1 -0.000106802 -0.000064142 -0.000256453 51 6 -0.000094813 0.000082201 0.000026908 52 1 -0.000011344 -0.000038343 -0.000103811 53 1 0.000023980 0.000011306 0.000014579 54 1 -0.000010201 0.000044591 -0.000040272 55 6 -0.000049228 -0.000072732 -0.000033658 56 1 -0.000004368 -0.000004900 -0.000001770 57 1 -0.000011254 0.000047344 0.000020494 58 1 0.000005878 -0.000024598 0.000019469 59 6 0.000211402 -0.000021511 0.000271896 60 6 -0.000009807 0.000132562 0.000079576 61 6 -0.000002528 0.000015628 0.000037078 62 1 -0.000023519 0.000051314 -0.000064843 63 6 0.000005807 0.000038078 0.000027510 64 1 -0.000000811 0.000014884 -0.000014660 65 6 0.000014535 0.000064242 -0.000052053 66 1 0.000043646 0.000054065 0.000043549 67 6 0.000018166 0.000048270 -0.000100305 68 6 0.000127721 -0.000041719 0.000110032 69 1 -0.000139167 0.000056126 0.000161973 70 6 0.000057115 0.000055340 0.000006191 71 1 0.000082912 -0.000038411 -0.000111402 72 1 0.000025426 -0.000025167 -0.000016691 73 1 0.000037997 -0.000013676 -0.000030383 74 6 -0.000102846 -0.000097075 -0.000021323 75 1 -0.000027112 0.000086229 0.000063533 76 1 0.000022733 0.000026839 -0.000017839 77 1 -0.000088736 -0.000030764 0.000037943 78 6 0.000037689 -0.000019280 0.000111094 79 1 0.000022581 -0.000004067 0.000036270 80 1 0.000019423 0.000017988 -0.000035099 81 1 0.000139091 -0.000111018 -0.000006397 82 6 -0.000039130 0.000037385 -0.000179192 83 1 -0.000109266 0.000099426 -0.000012341 84 6 0.000101986 -0.000148758 -0.000051545 85 1 -0.000001955 -0.000015837 0.000026433 86 1 -0.000019103 0.000018790 0.000001525 87 1 0.000007612 0.000032726 0.000008625 88 6 -0.000055282 -0.000071942 0.000020416 89 6 -0.000099796 0.000060268 0.000006443 90 1 0.000055451 0.000016544 0.000004506 91 6 0.000088198 0.000045504 0.000049076 92 1 -0.000012185 -0.000013547 -0.000000241 93 6 0.000123326 -0.000145567 -0.000061021 94 1 -0.000028057 -0.000026645 0.000009562 95 6 -0.000332117 0.000119216 -0.000084253 96 6 -0.000015265 0.000049498 -0.000123730 97 1 0.000054527 -0.000118819 0.000049174 98 6 -0.000082583 0.000012035 -0.000014087 99 1 -0.000035711 -0.000014208 -0.000088017 100 1 -0.000017710 -0.000003261 0.000011050 101 1 0.000003473 -0.000003364 -0.000001707 102 6 -0.000020516 0.000031710 0.000013454 103 1 0.000015993 0.000002178 -0.000000213 104 1 -0.000002944 -0.000004200 -0.000011368 105 1 0.000000209 0.000043337 0.000009277 106 6 -0.000052737 0.000156621 -0.000316088 107 1 0.000002783 0.000121062 0.000123787 108 6 -0.000069857 -0.000083172 0.000037204 109 1 -0.000011728 0.000036573 0.000029102 110 1 -0.000005804 0.000003986 -0.000025844 111 1 0.000027837 -0.000060517 -0.000040708 112 6 0.000103985 -0.000016254 0.000209755 113 1 0.000047823 0.000013220 0.000103031 114 1 0.000018599 0.000017416 -0.000029873 115 1 0.000018596 -0.000110072 -0.000155682 116 33 0.000118813 0.000449644 0.000221095 117 33 -0.000333162 -0.000044005 0.000128139 118 6 0.000276264 -0.000068216 0.000135094 119 50 0.000061406 -0.000471227 -0.000239405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681700 RMS 0.000101199 Leave Link 716 at Thu Oct 12 05:29:40 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 0.001545525 RMS 0.000206068 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 = .20607D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -6.08D-05 DEPred=-1.09D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4142D-01 3.6125D-01 Trust test= 5.56D-01 RLast= 1.20D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00213 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00232 0.00233 0.00233 0.00236 0.00247 Eigenvalues --- 0.00258 0.00310 0.00380 0.00398 0.00434 Eigenvalues --- 0.00485 0.00538 0.00664 0.00831 0.00889 Eigenvalues --- 0.01034 0.01146 0.01189 0.01219 0.01259 Eigenvalues --- 0.01285 0.01304 0.01309 0.01357 0.01439 Eigenvalues --- 0.01595 0.01610 0.01791 0.01834 0.01945 Eigenvalues --- 0.01980 0.02010 0.02112 0.02119 0.02122 Eigenvalues --- 0.02124 0.02130 0.02134 0.02137 0.02140 Eigenvalues --- 0.02156 0.02159 0.02167 0.02172 0.02188 Eigenvalues --- 0.02189 0.02200 0.02206 0.02236 0.02451 Eigenvalues --- 0.03035 0.03273 0.03572 0.03621 0.03658 Eigenvalues --- 0.03722 0.03783 0.03934 0.04175 0.04269 Eigenvalues --- 0.04557 0.04780 0.04823 0.04840 0.04863 Eigenvalues --- 0.04879 0.04899 0.04921 0.04962 0.05169 Eigenvalues --- 0.05308 0.05358 0.05360 0.05371 0.05392 Eigenvalues --- 0.05402 0.05411 0.05416 0.05423 0.05428 Eigenvalues --- 0.05433 0.05439 0.05465 0.05473 0.05477 Eigenvalues --- 0.05479 0.05511 0.05536 0.05539 0.05543 Eigenvalues --- 0.05551 0.05558 0.05560 0.05568 0.05573 Eigenvalues --- 0.05575 0.05576 0.05579 0.05598 0.05602 Eigenvalues --- 0.05607 0.05617 0.05625 0.05635 0.05644 Eigenvalues --- 0.05683 0.05727 0.05818 0.06002 0.06136 Eigenvalues --- 0.07366 0.09428 0.10130 0.10662 0.11712 Eigenvalues --- 0.14014 0.14137 0.14396 0.14519 0.15186 Eigenvalues --- 0.15557 0.15897 0.15976 0.15981 0.15993 Eigenvalues --- 0.15998 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 --- 0.16000 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 --- 0.16002 0.16003 0.16006 0.16011 0.16019 Eigenvalues --- 0.16029 0.16034 0.16044 0.16061 0.16084 Eigenvalues --- 0.16105 0.16156 0.16194 0.16228 0.16370 Eigenvalues --- 0.16697 0.16884 0.16948 0.17048 0.17118 Eigenvalues --- 0.17559 0.17920 0.18021 0.18324 0.18395 Eigenvalues --- 0.18421 0.18463 0.18752 0.18923 0.20435 Eigenvalues --- 0.21058 0.21801 0.22100 0.22127 0.22152 Eigenvalues --- 0.22504 0.23116 0.23367 0.23446 0.23485 Eigenvalues --- 0.23552 0.24181 0.24748 0.24884 0.24936 Eigenvalues --- 0.24988 0.25081 0.25248 0.25659 0.26906 Eigenvalues --- 0.27658 0.28166 0.28180 0.28264 0.28297 Eigenvalues --- 0.28334 0.28351 0.28369 0.28387 0.28388 Eigenvalues --- 0.28449 0.28467 0.28475 0.28500 0.28556 Eigenvalues --- 0.28653 0.28772 0.29172 0.29503 0.29613 Eigenvalues --- 0.29766 0.29925 0.29992 0.30413 0.30943 Eigenvalues --- 0.31120 0.32159 0.33272 0.33462 0.33686 Eigenvalues --- 0.33758 0.33778 0.33788 0.33797 0.33798 Eigenvalues --- 0.33803 0.33810 0.33823 0.33823 0.33824 Eigenvalues --- 0.33829 0.33831 0.33834 0.33837 0.33843 Eigenvalues --- 0.33851 0.33851 0.33856 0.33864 0.33866 Eigenvalues --- 0.33870 0.33881 0.33890 0.33895 0.33899 Eigenvalues --- 0.33909 0.33921 0.33928 0.33931 0.33935 Eigenvalues --- 0.33945 0.33947 0.33955 0.33965 0.33971 Eigenvalues --- 0.34005 0.34029 0.34052 0.34105 0.34133 Eigenvalues --- 0.34144 0.34166 0.34174 0.34204 0.34235 Eigenvalues --- 0.34271 0.34308 0.34356 0.34451 0.34532 Eigenvalues --- 0.34738 0.34841 0.34909 0.34927 0.34939 Eigenvalues --- 0.34942 0.34944 0.34984 0.34995 0.35026 Eigenvalues --- 0.35038 0.35057 0.35079 0.35160 0.35269 Eigenvalues --- 0.36116 0.37773 0.38759 0.39729 0.40216 Eigenvalues --- 0.40793 0.41379 0.41434 0.42395 0.43096 Eigenvalues --- 0.43202 0.43309 0.43976 0.45004 0.45358 Eigenvalues --- 0.45375 0.45453 0.45522 0.45591 0.45646 Eigenvalues --- 0.45901 0.46676 0.46692 0.46788 0.46860 Eigenvalues --- 0.47343 0.56354 0.61188 0.79459 0.89186 Eigenvalues --- 2.33236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.44255523D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.85D-04 SmlDif= 1.00D-05 RMS Error= 0.4032622401D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58735 0.27354 0.06330 0.01333 0.06248 Iteration 1 RMS(Cart)= 0.01394041 RMS(Int)= 0.00005679 Iteration 2 RMS(Cart)= 0.00010111 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ITry= 1 IFail=0 DXMaxC= 7.29D-02 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 2.68309 -0.00049 -0.00051 0.00021 -0.00030 2.68279 R2 2.67922 -0.00027 -0.00032 0.00000 -0.00031 2.67891 R3 3.73437 -0.00023 -0.00075 -0.00111 -0.00186 3.73251 R4 2.64993 0.00018 -0.00010 0.00045 0.00035 2.65028 R5 2.88394 0.00027 0.00005 0.00047 0.00052 2.88446 R6 2.05695 -0.00008 -0.00004 -0.00006 -0.00011 2.05684 R7 2.63097 0.00007 0.00024 -0.00024 0.00000 2.63097 R8 2.05788 0.00002 -0.00001 0.00004 0.00004 2.05792 R9 2.63124 0.00016 0.00016 -0.00007 0.00009 2.63134 R10 2.05697 -0.00003 0.00004 -0.00010 -0.00006 2.05691 R11 2.64877 0.00007 -0.00017 0.00024 0.00007 2.64884 R12 2.87986 -0.00016 0.00018 0.00010 0.00028 2.88015 R13 2.06994 0.00002 0.00001 0.00045 0.00046 2.07040 R14 2.91063 0.00003 0.00005 0.00006 0.00011 2.91074 R15 2.91104 -0.00005 0.00003 -0.00010 -0.00007 2.91097 R16 2.07026 -0.00002 0.00016 -0.00024 -0.00008 2.07018 R17 2.07703 -0.00002 -0.00001 0.00000 -0.00001 2.07701 R18 2.07573 0.00000 0.00001 0.00000 0.00001 2.07574 R19 2.07439 -0.00001 -0.00001 -0.00002 -0.00003 2.07436 R20 2.07629 -0.00002 0.00003 -0.00009 -0.00005 2.07624 R21 2.07555 -0.00003 0.00002 -0.00006 -0.00005 2.07551 R22 2.06987 0.00019 0.00027 -0.00015 0.00012 2.06999 R23 2.91183 0.00014 0.00002 0.00029 0.00031 2.91215 R24 2.91130 -0.00001 0.00011 -0.00009 0.00002 2.91131 R25 2.07126 -0.00003 0.00003 -0.00003 0.00000 2.07125 R26 2.07596 0.00000 0.00001 0.00001 0.00002 2.07597 R27 2.07521 -0.00008 -0.00005 -0.00006 -0.00011 2.07510 R28 2.07428 0.00004 -0.00005 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-1.01513 D193 1.03448 -0.00007 -0.00123 -0.00089 -0.00211 1.03236 D194 -1.07275 -0.00005 -0.00114 -0.00073 -0.00187 -1.07462 D195 3.12584 0.00000 -0.00117 -0.00042 -0.00159 3.12425 D196 -1.03644 -0.00005 -0.00105 -0.00151 -0.00256 -1.03900 D197 3.13952 -0.00003 -0.00097 -0.00135 -0.00232 3.13720 D198 1.05492 0.00001 -0.00100 -0.00104 -0.00204 1.05289 D199 -3.06720 0.00000 -0.00094 -0.00177 -0.00272 -3.06991 D200 1.10876 0.00002 -0.00086 -0.00161 -0.00247 1.10629 D201 -0.97584 0.00006 -0.00089 -0.00130 -0.00219 -0.97803 D202 -0.95097 -0.00001 0.00173 -0.00366 -0.00192 -0.95289 D203 -3.04948 0.00002 0.00185 -0.00362 -0.00177 -3.05125 D204 1.14933 -0.00001 0.00184 -0.00392 -0.00208 1.14725 D205 1.12547 -0.00006 0.00150 -0.00417 -0.00267 1.12281 D206 -0.97304 -0.00003 0.00162 -0.00413 -0.00251 -0.97555 D207 -3.05741 -0.00006 0.00161 -0.00443 -0.00282 -3.06024 D208 -3.13459 0.00005 0.00186 -0.00338 -0.00152 -3.13611 D209 1.05009 0.00007 0.00197 -0.00334 -0.00137 1.04872 D210 -1.03428 0.00005 0.00196 -0.00364 -0.00168 -1.03597 D211 1.02627 0.00009 0.00424 -0.00589 -0.00164 1.02463 D212 -1.00646 -0.00001 0.00365 -0.00491 -0.00126 -1.00773 D213 -3.02962 -0.00003 0.00322 -0.00459 -0.00137 -3.03099 D214 -1.06763 0.00006 0.00426 -0.00583 -0.00157 -1.06920 D215 -3.10037 -0.00004 0.00367 -0.00485 -0.00118 -3.10155 D216 1.15966 -0.00006 0.00324 -0.00453 -0.00129 1.15837 D217 3.12156 0.00008 0.00434 -0.00604 -0.00171 3.11985 D218 1.08882 -0.00002 0.00374 -0.00507 -0.00132 1.08750 D219 -0.93433 -0.00005 0.00331 -0.00475 -0.00143 -0.93577 D220 -0.89733 -0.00003 -0.00079 0.00164 0.00085 -0.89648 D221 -2.99127 -0.00002 -0.00074 0.00177 0.00103 -2.99024 D222 1.21825 -0.00002 -0.00094 0.00199 0.00105 1.21930 D223 -3.07444 -0.00001 0.00004 0.00029 0.00033 -3.07411 D224 1.11481 0.00000 0.00009 0.00043 0.00051 1.11532 D225 -0.95885 0.00000 -0.00011 0.00065 0.00053 -0.95832 D226 1.18312 0.00000 -0.00044 0.00085 0.00041 1.18353 D227 -0.91082 0.00002 -0.00040 0.00099 0.00059 -0.91022 D228 -2.98448 0.00002 -0.00060 0.00121 0.00061 -2.98387 D229 0.04928 -0.00002 -0.00220 0.00190 -0.00030 0.04899 D230 -3.09292 -0.00003 -0.00224 0.00136 -0.00088 -3.09380 D231 -3.13281 0.00001 -0.00129 0.00136 0.00008 -3.13274 D232 0.00816 0.00000 -0.00133 0.00082 -0.00051 0.00766 D233 -2.55796 -0.00016 -0.00754 -0.01157 -0.01910 -2.57707 D234 -0.50855 -0.00010 -0.00779 -0.01142 -0.01921 -0.52776 D235 1.70068 -0.00017 -0.00782 -0.01052 -0.01833 1.68235 D236 0.62535 -0.00019 -0.00845 -0.01105 -0.01950 0.60585 D237 2.67477 -0.00014 -0.00871 -0.01090 -0.01961 2.65516 D238 -1.39919 -0.00021 -0.00873 -0.01000 -0.01873 -1.41792 D239 -0.04030 0.00002 0.00202 -0.00222 -0.00020 -0.04050 D240 -3.13712 -0.00022 -0.00182 0.00214 0.00032 -3.13680 D241 3.05932 0.00006 0.00292 -0.00270 0.00022 3.05954 D242 -0.03750 -0.00017 -0.00092 0.00166 0.00074 -0.03676 D243 -3.13146 0.00001 0.00006 0.00035 0.00040 -3.13106 D244 0.01834 -0.00002 -0.00033 0.00071 0.00038 0.01872 D245 0.00951 0.00000 0.00002 -0.00019 -0.00018 0.00934 D246 -3.12387 -0.00004 -0.00037 0.00017 -0.00020 -3.12407 D247 3.13056 0.00004 0.00155 -0.00197 -0.00042 3.13015 D248 -0.01250 0.00003 0.00131 -0.00086 0.00045 -0.01205 D249 -0.00280 0.00001 0.00117 -0.00161 -0.00044 -0.00324 D250 3.13731 0.00000 0.00092 -0.00049 0.00043 3.13774 D251 3.11784 0.00011 0.00133 -0.00144 -0.00011 3.11773 D252 -0.01960 -0.00001 -0.00059 -0.00053 -0.00112 -0.02073 D253 -0.02521 0.00009 0.00109 -0.00034 0.00075 -0.02446 D254 3.12053 -0.00002 -0.00084 0.00057 -0.00026 3.12026 D255 -3.06660 -0.00005 -0.00015 -0.00054 -0.00069 -3.06730 D256 1.15335 0.00005 0.00023 -0.00059 -0.00036 1.15299 D257 -1.02644 -0.00005 0.00021 -0.00117 -0.00096 -1.02740 D258 0.07060 0.00007 0.00189 -0.00151 0.00038 0.07098 D259 -1.99263 0.00017 0.00227 -0.00155 0.00071 -1.99191 D260 2.11076 0.00007 0.00225 -0.00214 0.00011 2.11087 D261 0.04583 -0.00001 -0.00108 0.00207 0.00099 0.04682 D262 -3.13651 0.00022 0.00242 -0.00192 0.00050 -3.13601 D263 -3.09127 -0.00013 -0.00316 0.00305 -0.00011 -3.09138 D264 0.00957 0.00009 0.00034 -0.00094 -0.00060 0.00897 D265 1.03504 -0.00007 -0.00027 0.00085 0.00058 1.03562 D266 -1.07121 -0.00007 -0.00015 0.00070 0.00056 -1.07065 D267 3.12773 -0.00007 -0.00037 0.00112 0.00075 3.12848 D268 -1.04349 0.00004 0.00001 0.00139 0.00140 -1.04209 D269 3.13345 0.00004 0.00013 0.00124 0.00137 3.13482 D270 1.04920 0.00004 -0.00009 0.00166 0.00157 1.05077 D271 -3.06796 0.00005 -0.00018 0.00174 0.00156 -3.06640 D272 1.10898 0.00005 -0.00006 0.00159 0.00153 1.11051 D273 -0.97527 0.00004 -0.00028 0.00201 0.00173 -0.97354 D274 -0.98698 -0.00001 -0.00068 0.00292 0.00223 -0.98474 D275 -3.08282 0.00001 -0.00052 0.00282 0.00230 -3.08052 D276 1.11352 0.00001 -0.00058 0.00307 0.00249 1.11601 D277 1.07833 0.00000 -0.00044 0.00211 0.00167 1.07999 D278 -1.01751 0.00001 -0.00028 0.00201 0.00173 -1.01578 D279 -3.10436 0.00001 -0.00034 0.00227 0.00193 -3.10243 D280 3.11250 0.00000 -0.00046 0.00219 0.00173 3.11423 D281 1.01666 0.00001 -0.00030 0.00209 0.00179 1.01845 D282 -1.07019 0.00001 -0.00036 0.00235 0.00199 -1.06820 D283 -0.89056 -0.00003 0.00223 -0.00254 -0.00031 -0.89087 D284 -2.98661 0.00000 0.00234 -0.00237 -0.00004 -2.98664 D285 1.22510 -0.00004 0.00222 -0.00275 -0.00053 1.22457 D286 1.16988 -0.00002 0.00175 -0.00270 -0.00095 1.16894 D287 -0.92616 0.00001 0.00186 -0.00254 -0.00068 -0.92684 D288 -2.99764 -0.00003 0.00174 -0.00291 -0.00117 -2.99881 D289 -3.09642 0.00003 0.00241 -0.00386 -0.00145 -3.09787 D290 1.09072 0.00006 0.00252 -0.00370 -0.00118 1.08954 D291 -0.98076 0.00002 0.00239 -0.00407 -0.00167 -0.98243 D292 0.98718 -0.00007 -0.00434 0.00277 -0.00157 0.98561 D293 -1.10686 -0.00007 -0.00398 0.00222 -0.00176 -1.10862 D294 3.08586 -0.00004 -0.00433 0.00273 -0.00159 3.08427 D295 -1.03646 0.00000 -0.00438 0.00358 -0.00080 -1.03726 D296 -3.13049 0.00000 -0.00402 0.00303 -0.00099 -3.13148 D297 1.06222 0.00002 -0.00437 0.00354 -0.00082 1.06140 D298 -3.04007 -0.00001 -0.00507 0.00418 -0.00089 -3.04096 D299 1.14908 -0.00001 -0.00472 0.00364 -0.00108 1.14800 D300 -0.94139 0.00001 -0.00506 0.00414 -0.00092 -0.94230 D301 -3.05661 0.00049 0.00138 0.00589 0.00727 -3.04934 D302 -0.16504 -0.00010 -0.00190 -0.00329 -0.00519 -0.17023 D303 -2.08565 -0.00006 0.00401 -0.00810 -0.00409 -2.08974 D304 1.09912 -0.00030 0.00031 -0.00391 -0.00360 1.09552 D305 -0.44782 0.00013 0.00477 -0.00686 -0.00209 -0.44991 D306 2.73695 -0.00011 0.00107 -0.00266 -0.00159 2.73535 D307 -2.65659 0.00064 -0.00194 0.00636 0.00442 -2.65217 D308 1.90683 0.00098 -0.00306 0.00634 0.00328 1.91011 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.072878 0.001800 NO RMS Displacement 0.013952 0.001200 NO Predicted change in Energy=-5.243497D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 05:29:41 2017, MaxMem= 2147483648 cpu: 6.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.72D-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 6 0 -3.634196 -0.369422 -1.089629 2 6 0 -3.940776 -1.743155 -1.274928 3 6 0 -5.201428 -2.084520 -1.785951 4 1 0 -5.442606 -3.135027 -1.937453 5 6 0 -6.152222 -1.112709 -2.085843 6 1 0 -7.129572 -1.402829 -2.468654 7 6 0 -5.845905 0.231400 -1.889775 8 1 0 -6.588231 0.994127 -2.117740 9 6 0 -4.590985 0.627343 -1.406883 10 6 0 -4.335187 2.118369 -1.221640 11 1 0 -3.274686 2.244166 -0.976953 12 6 0 -5.151796 2.683807 -0.044380 13 1 0 -4.903168 2.165720 0.888289 14 1 0 -6.228534 2.570040 -0.233408 15 1 0 -4.936172 3.753011 0.085499 16 6 0 -4.589004 2.916223 -2.514660 17 1 0 -3.988845 2.519458 -3.343723 18 1 0 -4.321246 3.970672 -2.361100 19 1 0 -5.646885 2.876992 -2.807296 20 6 0 -2.981064 -2.884018 -0.947441 21 1 0 -2.141938 -2.463669 -0.382589 22 6 0 -3.619258 -3.971507 -0.061504 23 1 0 -4.043802 -3.537662 0.851122 24 1 0 -2.856339 -4.708256 0.224822 25 1 0 -4.418718 -4.507739 -0.589839 26 6 0 -2.404253 -3.502167 -2.235321 27 1 0 -1.898511 -2.740659 -2.842990 28 1 0 -3.205998 -3.946596 -2.841002 29 1 0 -1.678453 -4.290776 -1.989939 30 6 0 -2.354345 1.070810 1.368190 31 6 0 -1.887043 2.382473 1.638032 32 6 0 -2.392380 3.055135 2.760402 33 1 0 -2.050730 4.068769 2.960046 34 6 0 -3.316640 2.459555 3.612819 35 1 0 -3.704671 3.005603 4.471291 36 6 0 -3.728024 1.153600 3.365918 37 1 0 -4.432290 0.671845 4.041403 38 6 0 -3.254053 0.431735 2.260644 39 6 0 -0.873339 3.134408 0.778606 40 1 0 -0.506447 2.459198 -0.001840 41 6 0 0.344886 3.581893 1.612218 42 1 0 0.838808 2.721050 2.077247 43 1 0 0.045468 4.288067 2.398389 44 1 0 1.071892 4.085757 0.963525 45 6 0 -1.519628 4.353061 0.088063 46 1 0 -2.372222 4.059647 -0.534538 47 1 0 -0.783648 4.859921 -0.550142 48 1 0 -1.875488 5.072988 0.837412 49 6 0 -3.752073 -1.001481 2.107122 50 1 0 -3.205576 -1.467930 1.283279 51 6 0 -5.256897 -1.040077 1.776161 52 1 0 -5.481304 -0.483854 0.861631 53 1 0 -5.832417 -0.601681 2.603261 54 1 0 -5.590826 -2.077315 1.640863 55 6 0 -3.468092 -1.840956 3.370751 56 1 0 -2.414376 -1.778582 3.662459 57 1 0 -3.717435 -2.893957 3.180607 58 1 0 -4.080652 -1.498581 4.215139 59 6 0 3.290006 0.564533 -1.148724 60 6 0 3.709101 1.876369 -1.505699 61 6 0 4.762652 2.035496 -2.415533 62 1 0 5.091859 3.034938 -2.689104 63 6 0 5.408852 0.932663 -2.971054 64 1 0 6.236308 1.074171 -3.664887 65 6 0 4.983354 -0.347595 -2.637566 66 1 0 5.477544 -1.210751 -3.080714 67 6 0 3.922260 -0.558803 -1.741432 68 6 0 3.527865 -2.011871 -1.488518 69 1 0 2.656921 -2.028231 -0.832484 70 6 0 4.642947 -2.789417 -0.762897 71 1 0 4.878424 -2.326513 0.200447 72 1 0 5.554706 -2.815430 -1.375552 73 1 0 4.322677 -3.824137 -0.580056 74 6 0 3.130465 -2.727574 -2.796563 75 1 0 2.339685 -2.179910 -3.326392 76 1 0 2.764416 -3.739452 -2.572978 77 1 0 3.989831 -2.819957 -3.473393 78 6 0 1.729330 3.400293 -1.778273 79 1 0 1.038587 2.547445 -1.751477 80 1 0 1.990283 3.596577 -2.827236 81 1 0 1.201618 4.277001 -1.379438 82 6 0 3.005001 3.115384 -0.957336 83 1 0 2.685107 2.886310 0.067482 84 6 0 3.879598 4.377897 -0.881008 85 1 0 4.824258 4.177536 -0.359247 86 1 0 3.338672 5.163039 -0.336207 87 1 0 4.113729 4.771819 -1.879479 88 6 0 2.235845 -2.238329 1.733263 89 6 0 2.968067 -3.087235 2.575460 90 1 0 2.582626 -4.077884 2.803510 91 6 0 4.183406 -2.686854 3.126469 92 1 0 4.742747 -3.363679 3.770599 93 6 0 4.668242 -1.413117 2.853462 94 1 0 5.612031 -1.089894 3.289409 95 6 0 3.967546 -0.524657 2.022630 96 6 0 4.585370 0.860046 1.822788 97 1 0 3.901892 1.466289 1.221456 98 6 0 5.921068 0.780770 1.058782 99 1 0 5.781417 0.324319 0.073109 100 1 0 6.653440 0.185802 1.622119 101 1 0 6.335117 1.788523 0.917861 102 6 0 4.753699 1.597686 3.166483 103 1 0 3.793258 1.675014 3.692721 104 1 0 5.140152 2.611259 2.991159 105 1 0 5.461548 1.074108 3.822899 106 6 0 0.886781 -2.711177 1.215242 107 1 0 0.757560 -2.272095 0.211201 108 6 0 0.742329 -4.229975 1.029237 109 1 0 1.571701 -4.640952 0.439405 110 1 0 -0.200063 -4.442575 0.507600 111 1 0 0.711134 -4.754408 1.993752 112 6 0 -0.246620 -2.160683 2.094071 113 1 0 -0.214100 -1.066638 2.151350 114 1 0 -0.153178 -2.564033 3.111777 115 1 0 -1.224960 -2.449699 1.692536 116 33 0 -1.889789 0.202502 -0.360793 117 33 0 1.836922 0.403106 0.250769 118 6 0 2.749883 -0.950210 1.430737 119 50 0 0.155264 -0.686911 -1.588760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736181 0.0391292 0.0365003 Leave Link 202 at Thu Oct 12 05:29:41 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9460.3647182343 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= -0.3446136350 Hartrees. Nuclear repulsion after empirical dispersion term = 9460.0201045993 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 05:29:41 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132577 LenP2D= 276280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.98D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.8598340561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1483 1483 1483 1484 1484 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 05:35:34 2017, MaxMem= 2147483648 cpu: 2763.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 05:35:34 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001538 0.000222 -0.000512 Ang= -0.19 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78329019641 Leave Link 401 at Thu Oct 12 05:36:00 2017, MaxMem= 2147483648 cpu: 208.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64652666525 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64652666525 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-04 BMatP= 4.85D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=5.49D-03 OVMax= 4.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.52D-05 CP: 1.00D+00 E= -6346.64728010181 Delta-E= -0.000753436565 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64728010181 IErMin= 2 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 4.85D-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= 0.066 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=9.56D-04 DE=-7.53D-04 OVMax= 2.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64913482079 Delta-E= -0.001854718979 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64913482079 IErMin= 1 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=9.56D-04 DE=-1.85D-03 OVMax= 4.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -6346.64901593105 Delta-E= 0.000118889744 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64913482079 IErMin= 1 ErrMin= 6.22D-05 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.87D-05 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: 0.695D+00 0.305D+00 Coeff-En: 0.785D+00 0.215D+00 Coeff: 0.746D+00 0.254D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=1.33D-03 DE= 1.19D-04 OVMax= 3.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.02D-06 CP: 1.00D+00 8.46D-01 E= -6346.64916349148 Delta-E= -0.000147560429 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64916349148 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D+00 0.856D-01 0.631D+00 Coeff: 0.284D+00 0.856D-01 0.631D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=4.78D-04 DE=-1.48D-04 OVMax= 1.50D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 8.41D-01 1.09D+00 E= -6346.64916088094 Delta-E= 0.000002610535 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64916349148 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-01-0.126D-01 0.570D+00 0.395D+00 Coeff: 0.483D-01-0.126D-01 0.570D+00 0.395D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=5.45D-04 DE= 2.61D-06 OVMax= 1.62D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 8.42D-01 1.11D+00 2.99D-01 E= -6346.64916541536 Delta-E= -0.000004534420 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64916541536 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.216D-01 0.400D+00 0.334D+00 0.285D+00 Coeff: 0.281D-02-0.216D-01 0.400D+00 0.334D+00 0.285D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.80D-04 DE=-4.53D-06 OVMax= 7.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.30D-07 CP: 1.00D+00 8.47D-01 1.09D+00 4.56D-01 3.63D-01 E= -6346.64916688795 Delta-E= -0.000001472588 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64916688795 IErMin= 6 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02-0.146D-01 0.231D+00 0.204D+00 0.217D+00 0.367D+00 Coeff: -0.399D-02-0.146D-01 0.231D+00 0.204D+00 0.217D+00 0.367D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=4.52D-05 DE=-1.47D-06 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 8.48D-01 1.09D+00 4.35D-01 4.19D-01 CP: 5.49D-01 E= -6346.64916696878 Delta-E= -0.000000080827 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64916696878 IErMin= 7 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02-0.869D-02 0.132D+00 0.118D+00 0.133D+00 0.277D+00 Coeff-Com: 0.351D+00 Coeff: -0.313D-02-0.869D-02 0.132D+00 0.118D+00 0.133D+00 0.277D+00 Coeff: 0.351D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=1.10D-05 DE=-8.08D-08 OVMax= 2.96D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 8.48D-01 1.09D+00 4.40D-01 3.94D-01 CP: 5.56D-01 6.33D-01 E= -6346.64916697877 Delta-E= -0.000000009994 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64916697877 IErMin= 8 ErrMin= 4.76D-07 ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-10 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02-0.333D-02 0.483D-01 0.436D-01 0.519D-01 0.124D+00 Coeff-Com: 0.241D+00 0.496D+00 Coeff: -0.132D-02-0.333D-02 0.483D-01 0.436D-01 0.519D-01 0.124D+00 Coeff: 0.241D+00 0.496D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=5.14D-06 DE=-9.99D-09 OVMax= 7.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 8.48D-01 1.09D+00 4.39D-01 3.96D-01 CP: 5.44D-01 6.63D-01 8.02D-01 E= -6346.64916697954 Delta-E= -0.000000000764 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64916697954 IErMin= 9 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 7.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03-0.715D-03 0.934D-02 0.859D-02 0.112D-01 0.323D-01 Coeff-Com: 0.918D-01 0.310D+00 0.538D+00 Coeff: -0.306D-03-0.715D-03 0.934D-02 0.859D-02 0.112D-01 0.323D-01 Coeff: 0.918D-01 0.310D+00 0.538D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.53D-06 DE=-7.64D-10 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.29D-09 CP: 1.00D+00 8.48D-01 1.09D+00 4.40D-01 3.97D-01 CP: 5.52D-01 6.47D-01 7.88D-01 6.54D-01 E= -6346.64916698001 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.64916698001 IErMin=10 ErrMin= 5.53D-08 ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 8.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03-0.219D-03 0.259D-02 0.247D-02 0.359D-02 0.121D-01 Coeff-Com: 0.425D-01 0.167D+00 0.360D+00 0.410D+00 Coeff: -0.105D-03-0.219D-03 0.259D-02 0.247D-02 0.359D-02 0.121D-01 Coeff: 0.425D-01 0.167D+00 0.360D+00 0.410D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=3.60D-07 DE=-4.73D-10 OVMax= 9.27D-07 SCF Done: E(RB97D) = -6346.64916698 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0026 KE= 6.329964297373D+03 PE=-3.396189603277D+04 EE= 1.182526246382D+04 Leave Link 502 at Thu Oct 12 05:42:21 2017, MaxMem= 2147483648 cpu: 3022.5 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132577 LenP2D= 276280. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 05:42:28 2017, MaxMem= 2147483648 cpu: 49.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 05:42:28 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 05:43:38 2017, MaxMem= 2147483648 cpu: 540.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.86737279D-01-2.18541368D-01 1.21407888D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050387 0.000050769 -0.000023115 2 6 -0.000008939 0.000022287 -0.000143250 3 6 -0.000040198 -0.000062445 0.000018223 4 1 -0.000001346 0.000004788 0.000026228 5 6 0.000002646 -0.000048027 -0.000004413 6 1 -0.000009641 0.000010932 -0.000008135 7 6 0.000046339 0.000068299 0.000019480 8 1 0.000004972 0.000001345 -0.000037868 9 6 -0.000294605 -0.000094194 0.000055728 10 6 0.000040034 -0.000099702 -0.000132885 11 1 -0.000047774 -0.000129247 -0.000071675 12 6 -0.000016768 -0.000021691 0.000061757 13 1 0.000000171 0.000013131 0.000017556 14 1 0.000021197 -0.000022046 -0.000039015 15 1 0.000000254 0.000002199 0.000015726 16 6 0.000000519 -0.000041557 0.000088974 17 1 -0.000003347 0.000018381 -0.000004857 18 1 -0.000011650 -0.000006092 0.000019678 19 1 -0.000017409 0.000012166 0.000000229 20 6 0.000020019 -0.000032654 -0.000063289 21 1 0.000069731 0.000003234 0.000011828 22 6 -0.000024862 -0.000005080 0.000013457 23 1 0.000008555 -0.000036259 -0.000020232 24 1 0.000006859 0.000011847 -0.000005178 25 1 0.000000002 0.000005025 -0.000002315 26 6 0.000003076 0.000010474 0.000024275 27 1 0.000001363 0.000029531 -0.000000356 28 1 0.000027929 0.000007031 -0.000029435 29 1 -0.000017889 -0.000002455 0.000017631 30 6 -0.000000279 0.000247116 -0.000091425 31 6 0.000026302 -0.000014835 0.000106074 32 6 0.000060441 -0.000029198 -0.000005651 33 1 -0.000069229 -0.000002127 -0.000006787 34 6 -0.000030225 0.000032646 0.000013368 35 1 0.000013421 0.000005366 0.000006301 36 6 -0.000086817 0.000020284 -0.000018880 37 1 0.000047334 0.000010291 0.000019206 38 6 -0.000013277 -0.000016973 -0.000035446 39 6 0.000023440 -0.000050744 0.000029377 40 1 0.000058142 -0.000041982 0.000008095 41 6 -0.000035302 0.000048516 -0.000134634 42 1 0.000033812 -0.000066549 0.000021187 43 1 0.000078767 0.000007410 -0.000050287 44 1 -0.000034596 -0.000009802 0.000020301 45 6 -0.000103921 0.000022306 -0.000007618 46 1 0.000130435 0.000154147 0.000063391 47 1 -0.000112020 -0.000020774 0.000066334 48 1 -0.000027169 -0.000016968 0.000050388 49 6 0.000089497 -0.000069655 0.000028873 50 1 -0.000023560 0.000039435 0.000183466 51 6 -0.000054071 0.000040844 0.000042907 52 1 0.000005664 0.000004378 -0.000089604 53 1 0.000002924 0.000001554 -0.000017657 54 1 0.000030080 0.000003933 -0.000021804 55 6 -0.000038162 0.000033479 0.000011499 56 1 -0.000036384 -0.000006655 -0.000000235 57 1 -0.000000987 0.000020589 0.000003489 58 1 0.000010191 -0.000010397 0.000011054 59 6 0.000042224 -0.000006369 -0.000069170 60 6 0.000004312 0.000013173 -0.000002787 61 6 0.000009718 0.000040751 0.000060235 62 1 -0.000013108 0.000053372 -0.000015762 63 6 0.000028510 0.000010889 -0.000007616 64 1 -0.000017420 0.000006818 -0.000028404 65 6 -0.000003519 0.000037311 -0.000019516 66 1 0.000003934 0.000019145 0.000011682 67 6 -0.000009977 0.000151451 -0.000068387 68 6 -0.000100700 0.000003750 0.000147820 69 1 -0.000120746 -0.000018764 0.000041990 70 6 -0.000070930 0.000002855 -0.000060684 71 1 -0.000030246 0.000125939 0.000122839 72 1 0.000010815 -0.000042249 0.000059839 73 1 -0.000009602 -0.000008823 0.000015277 74 6 0.000001137 -0.000084330 -0.000027258 75 1 0.000031595 -0.000001627 -0.000024821 76 1 -0.000013313 0.000009653 -0.000015366 77 1 -0.000024806 0.000038719 0.000013391 78 6 0.000041343 -0.000004937 0.000030583 79 1 0.000006182 0.000024087 0.000041488 80 1 0.000017027 0.000008070 -0.000013864 81 1 0.000148899 -0.000116701 -0.000044025 82 6 -0.000010256 -0.000062453 -0.000068500 83 1 -0.000021664 0.000051681 -0.000001109 84 6 0.000064644 -0.000112086 -0.000040194 85 1 -0.000009891 -0.000015934 0.000013361 86 1 -0.000028271 0.000018889 0.000007319 87 1 0.000015102 0.000026326 -0.000006124 88 6 -0.000081521 -0.000062029 -0.000116973 89 6 -0.000086109 0.000015469 -0.000052565 90 1 -0.000077953 -0.000043230 -0.000033980 91 6 0.000045023 0.000018449 0.000043589 92 1 -0.000010169 -0.000003416 0.000007763 93 6 0.000061716 -0.000038264 -0.000067923 94 1 0.000003200 0.000016020 0.000005333 95 6 -0.000053370 0.000001123 -0.000091956 96 6 -0.000071120 0.000040649 -0.000101038 97 1 0.000098572 -0.000073435 0.000098908 98 6 -0.000044556 0.000030228 0.000032092 99 1 -0.000022848 0.000003984 -0.000043311 100 1 -0.000000752 0.000001464 0.000003506 101 1 0.000001479 -0.000003870 -0.000005358 102 6 -0.000006787 -0.000032779 0.000010853 103 1 0.000001767 0.000002051 -0.000005720 104 1 -0.000000781 -0.000008592 -0.000019934 105 1 0.000009388 -0.000004474 0.000021102 106 6 0.000078732 -0.000099296 -0.000169486 107 1 0.000060272 0.000038351 0.000044484 108 6 0.000082487 -0.000048949 0.000123674 109 1 0.000019905 0.000005266 0.000011460 110 1 -0.000004660 0.000001823 0.000004971 111 1 0.000041365 -0.000018085 -0.000009581 112 6 -0.000028683 0.000048102 -0.000013820 113 1 0.000023172 0.000152794 -0.000042452 114 1 -0.000032212 0.000024633 -0.000002946 115 1 0.000019685 -0.000058998 -0.000104231 116 33 0.000374708 0.000128263 0.000184890 117 33 -0.000237392 0.000130095 0.000185559 118 6 0.000261320 0.000036846 0.000138029 119 50 -0.000018172 -0.000374422 -0.000097207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374708 RMS 0.000065833 Leave Link 716 at Thu Oct 12 05:43:38 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 0.001309956 RMS 0.000143980 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 = .14398D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -3.56D-05 DEPred=-5.24D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.3784D-01 2.0444D-01 Trust test= 6.79D-01 RLast= 6.81D-02 DXMaxT set to 2.04D-01 ITU= 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00223 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00231 0.00233 0.00235 0.00242 0.00248 Eigenvalues --- 0.00258 0.00309 0.00391 0.00402 0.00425 Eigenvalues --- 0.00476 0.00595 0.00692 0.00841 0.00917 Eigenvalues --- 0.01106 0.01158 0.01190 0.01232 0.01258 Eigenvalues --- 0.01283 0.01308 0.01310 0.01384 0.01475 Eigenvalues --- 0.01600 0.01664 0.01782 0.01880 0.01975 Eigenvalues --- 0.01997 0.02090 0.02112 0.02115 0.02122 Eigenvalues --- 0.02125 0.02133 0.02134 0.02137 0.02156 Eigenvalues --- 0.02159 0.02165 0.02172 0.02186 0.02189 Eigenvalues --- 0.02196 0.02206 0.02230 0.02273 0.02491 Eigenvalues --- 0.03175 0.03267 0.03586 0.03648 0.03688 Eigenvalues --- 0.03745 0.03803 0.03931 0.04159 0.04433 Eigenvalues --- 0.04714 0.04814 0.04832 0.04849 0.04870 Eigenvalues --- 0.04877 0.04908 0.04949 0.05056 0.05160 Eigenvalues --- 0.05322 0.05356 0.05364 0.05372 0.05396 Eigenvalues --- 0.05405 0.05409 0.05414 0.05423 0.05428 Eigenvalues --- 0.05429 0.05441 0.05465 0.05470 0.05477 Eigenvalues --- 0.05481 0.05523 0.05533 0.05540 0.05544 Eigenvalues --- 0.05551 0.05560 0.05562 0.05568 0.05571 Eigenvalues --- 0.05574 0.05575 0.05590 0.05600 0.05601 Eigenvalues --- 0.05615 0.05619 0.05623 0.05635 0.05653 Eigenvalues --- 0.05686 0.05812 0.05838 0.06012 0.06244 Eigenvalues --- 0.07551 0.09111 0.10097 0.11425 0.11818 Eigenvalues --- 0.14066 0.14236 0.14497 0.14584 0.15129 Eigenvalues --- 0.15512 0.15822 0.15969 0.15979 0.15992 Eigenvalues --- 0.15995 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 --- 0.16000 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 --- 0.16002 0.16005 0.16010 0.16017 0.16024 Eigenvalues --- 0.16030 0.16035 0.16045 0.16065 0.16091 Eigenvalues --- 0.16106 0.16140 0.16191 0.16243 0.16373 Eigenvalues --- 0.16586 0.16851 0.16923 0.17042 0.17123 Eigenvalues --- 0.17883 0.17996 0.18236 0.18326 0.18401 Eigenvalues --- 0.18444 0.18526 0.18724 0.18921 0.20478 Eigenvalues --- 0.20934 0.21834 0.22100 0.22128 0.22153 Eigenvalues --- 0.22529 0.23339 0.23346 0.23450 0.23506 Eigenvalues --- 0.23562 0.24150 0.24688 0.24888 0.24932 Eigenvalues --- 0.25003 0.25089 0.25259 0.25675 0.27219 Eigenvalues --- 0.27665 0.28099 0.28173 0.28229 0.28296 Eigenvalues --- 0.28332 0.28344 0.28370 0.28387 0.28399 Eigenvalues --- 0.28439 0.28450 0.28476 0.28492 0.28567 Eigenvalues --- 0.28587 0.28656 0.29247 0.29553 0.29617 Eigenvalues --- 0.29804 0.29890 0.30013 0.30584 0.30784 Eigenvalues --- 0.31513 0.32436 0.33401 0.33578 0.33737 Eigenvalues --- 0.33758 0.33778 0.33787 0.33797 0.33799 Eigenvalues --- 0.33809 0.33809 0.33823 0.33824 0.33824 Eigenvalues --- 0.33829 0.33830 0.33833 0.33843 0.33847 Eigenvalues --- 0.33851 0.33851 0.33855 0.33865 0.33866 Eigenvalues --- 0.33876 0.33883 0.33890 0.33894 0.33899 Eigenvalues --- 0.33908 0.33922 0.33927 0.33932 0.33935 Eigenvalues --- 0.33945 0.33950 0.33955 0.33975 0.33982 Eigenvalues --- 0.34028 0.34054 0.34073 0.34098 0.34128 Eigenvalues --- 0.34158 0.34166 0.34176 0.34225 0.34238 Eigenvalues --- 0.34258 0.34307 0.34345 0.34456 0.34553 Eigenvalues --- 0.34784 0.34839 0.34909 0.34926 0.34939 Eigenvalues --- 0.34940 0.34943 0.34985 0.34993 0.35034 Eigenvalues --- 0.35038 0.35045 0.35098 0.35172 0.35419 Eigenvalues --- 0.36383 0.38491 0.39397 0.40020 0.40321 Eigenvalues --- 0.40774 0.41145 0.41636 0.42598 0.43153 Eigenvalues --- 0.43213 0.43409 0.44043 0.45227 0.45361 Eigenvalues --- 0.45376 0.45462 0.45527 0.45574 0.45723 Eigenvalues --- 0.45912 0.46674 0.46695 0.46760 0.46872 Eigenvalues --- 0.49638 0.55337 0.66732 0.80247 1.00400 Eigenvalues --- 2.33221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.02739319D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.45D-05 SmlDif= 1.00D-05 RMS Error= 0.2799188629D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.70151 0.22407 0.05967 0.00721 0.00756 Iteration 1 RMS(Cart)= 0.01285517 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00010065 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 ITry= 1 IFail=0 DXMaxC= 7.45D-02 DCOld= 1.00D+10 DXMaxT= 2.04D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68279 0.00006 -0.00006 0.00035 0.00029 2.68308 R2 2.67891 -0.00003 0.00003 0.00001 0.00004 2.67895 R3 3.73251 0.00042 0.00020 0.00085 0.00106 3.73357 R4 2.65028 0.00004 -0.00013 0.00042 0.00029 2.65057 R5 2.88446 0.00004 -0.00018 0.00028 0.00010 2.88456 R6 2.05684 -0.00001 0.00003 -0.00007 -0.00004 2.05680 R7 2.63097 -0.00001 0.00004 -0.00025 -0.00021 2.63076 R8 2.05792 0.00001 -0.00001 0.00005 0.00004 2.05795 R9 2.63134 0.00002 0.00000 -0.00015 -0.00014 2.63119 R10 2.05691 0.00001 0.00003 -0.00009 -0.00006 2.05685 R11 2.64884 -0.00004 -0.00004 0.00022 0.00018 2.64902 R12 2.88015 -0.00027 -0.00006 -0.00028 -0.00033 2.87981 R13 2.07040 -0.00008 -0.00013 0.00023 0.00010 2.07050 R14 2.91074 0.00003 -0.00003 0.00009 0.00006 2.91080 R15 2.91097 -0.00009 0.00002 -0.00023 -0.00021 2.91076 R16 2.07018 0.00001 0.00005 -0.00028 -0.00023 2.06995 R17 2.07701 -0.00001 0.00000 -0.00002 -0.00001 2.07700 R18 2.07574 0.00001 0.00000 0.00001 0.00001 2.07575 R19 2.07436 -0.00001 0.00001 -0.00001 0.00000 2.07436 R20 2.07624 0.00000 0.00002 -0.00008 -0.00006 2.07618 R21 2.07551 0.00002 0.00002 0.00000 0.00001 2.07552 R22 2.06999 0.00006 0.00000 -0.00009 -0.00009 2.06991 R23 2.91215 0.00001 -0.00009 0.00014 0.00005 2.91220 R24 2.91131 -0.00002 0.00001 -0.00014 -0.00013 2.91118 R25 2.07125 -0.00004 0.00000 -0.00001 -0.00001 2.07124 R26 2.07597 -0.00001 0.00000 -0.00001 -0.00002 2.07596 R27 2.07510 0.00000 0.00003 -0.00006 -0.00003 2.07508 R28 2.07434 0.00002 -0.00002 0.00013 0.00011 2.07444 R29 2.07626 -0.00001 0.00001 -0.00005 -0.00004 2.07622 R30 2.07776 -0.00001 0.00000 -0.00002 -0.00001 2.07774 R31 2.68025 0.00013 0.00040 -0.00071 -0.00031 2.67994 R32 2.68206 0.00018 -0.00008 0.00069 0.00061 2.68267 R33 3.76011 0.00034 0.00044 0.00095 0.00139 3.76149 R34 2.65071 0.00000 -0.00012 0.00036 0.00024 2.65095 R35 2.88554 -0.00002 0.00001 -0.00028 -0.00027 2.88528 R36 2.05628 -0.00003 0.00008 -0.00026 -0.00018 2.05610 R37 2.62909 -0.00009 0.00000 -0.00024 -0.00024 2.62885 R38 2.05773 0.00000 -0.00002 0.00005 0.00003 2.05776 R39 2.62918 -0.00008 0.00003 -0.00040 -0.00036 2.62881 R40 2.05656 -0.00002 0.00002 -0.00006 -0.00004 2.05652 R41 2.65058 0.00004 -0.00009 0.00034 0.00025 2.65083 R42 2.88188 -0.00006 -0.00016 0.00033 0.00017 2.88205 R43 2.06976 0.00004 -0.00012 0.00038 0.00026 2.07001 R44 2.91485 -0.00005 -0.00009 -0.00003 -0.00011 2.91474 R45 2.91512 0.00007 -0.00010 0.00040 0.00030 2.91542 R46 2.07118 0.00008 0.00000 0.00006 0.00006 2.07124 R47 2.07560 -0.00005 0.00008 -0.00026 -0.00018 2.07542 R48 2.07287 -0.00004 0.00003 -0.00025 -0.00022 2.07265 R49 2.07064 -0.00018 0.00002 -0.00039 -0.00038 2.07027 R50 2.07516 -0.00012 0.00002 -0.00023 -0.00020 2.07495 R51 2.07565 0.00003 0.00000 0.00007 0.00007 2.07572 R52 2.06573 -0.00016 0.00000 -0.00034 -0.00034 2.06539 R53 2.91258 0.00004 -0.00006 0.00015 0.00009 2.91267 R54 2.91663 -0.00001 -0.00005 0.00002 -0.00003 2.91659 R55 2.06673 0.00008 0.00002 -0.00013 -0.00011 2.06662 R56 2.07656 -0.00001 0.00000 0.00003 0.00002 2.07658 R57 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07496 R58 2.06949 -0.00004 -0.00003 0.00001 -0.00002 2.06947 R59 2.07624 -0.00002 0.00003 -0.00013 -0.00009 2.07615 R60 2.07478 0.00000 0.00000 0.00004 0.00004 2.07482 R61 2.68845 -0.00001 -0.00013 0.00032 0.00019 2.68864 R62 2.68110 -0.00047 -0.00007 -0.00001 -0.00008 2.68102 R63 3.82458 -0.00007 -0.00044 0.00411 0.00367 3.82825 R64 2.64770 0.00003 -0.00006 0.00018 0.00011 2.64781 R65 2.88554 -0.00028 0.00006 -0.00060 -0.00053 2.88501 R66 2.05460 0.00005 0.00000 0.00002 0.00002 2.05462 R67 2.63372 0.00006 0.00009 -0.00027 -0.00018 2.63354 R68 2.05808 0.00000 -0.00001 0.00002 0.00001 2.05809 R69 2.62619 0.00004 0.00005 -0.00033 -0.00029 2.62590 R70 2.05767 -0.00002 0.00000 -0.00004 -0.00004 2.05763 R71 2.65477 0.00000 -0.00003 0.00036 0.00033 2.65510 R72 2.88511 0.00011 0.00003 0.00019 0.00022 2.88533 R73 2.06075 0.00012 0.00001 -0.00010 -0.00009 2.06066 R74 2.91196 -0.00004 0.00003 -0.00011 -0.00008 2.91188 R75 2.91602 0.00007 -0.00006 0.00039 0.00032 2.91635 R76 2.06816 0.00016 0.00001 0.00004 0.00005 2.06821 R77 2.07640 -0.00002 0.00001 -0.00007 -0.00006 2.07634 R78 2.07582 0.00001 0.00000 -0.00002 -0.00002 2.07580 R79 2.07525 -0.00001 -0.00001 0.00002 0.00002 2.07527 R80 2.07688 -0.00001 0.00001 -0.00002 -0.00001 2.07686 R81 2.07452 -0.00003 0.00004 -0.00018 -0.00014 2.07438 R82 2.07457 -0.00002 -0.00001 -0.00009 -0.00010 2.07446 R83 2.07607 0.00002 -0.00002 0.00006 0.00004 2.07611 R84 2.07540 -0.00018 0.00004 -0.00045 -0.00040 2.07500 R85 2.91683 -0.00020 0.00016 -0.00069 -0.00053 2.91630 R86 2.07445 0.00000 0.00006 -0.00003 0.00003 2.07447 R87 2.90593 -0.00004 0.00000 -0.00020 -0.00020 2.90573 R88 2.07420 0.00000 0.00000 0.00000 0.00000 2.07419 R89 2.07514 0.00003 -0.00001 0.00001 0.00001 2.07515 R90 2.07606 0.00002 0.00002 -0.00003 0.00000 2.07606 R91 2.64972 -0.00013 0.00002 -0.00031 -0.00030 2.64942 R92 2.87332 -0.00018 0.00001 -0.00066 -0.00066 2.87266 R93 2.68248 -0.00013 0.00006 0.00040 0.00046 2.68294 R94 2.05447 0.00006 0.00003 -0.00012 -0.00009 2.05438 R95 2.63274 0.00009 -0.00004 0.00037 0.00033 2.63307 R96 2.05786 0.00000 0.00000 0.00002 0.00001 2.05787 R97 2.62665 0.00008 0.00001 -0.00037 -0.00035 2.62630 R98 2.05734 0.00001 0.00003 -0.00006 -0.00003 2.05731 R99 2.65277 0.00006 -0.00012 0.00067 0.00055 2.65332 R100 2.89014 -0.00007 -0.00007 0.00004 -0.00003 2.89011 R101 2.68191 -0.00014 0.00016 -0.00118 -0.00102 2.68089 R102 2.06688 -0.00016 0.00004 -0.00039 -0.00035 2.06652 R103 2.91170 -0.00006 0.00003 -0.00022 -0.00019 2.91151 R104 2.91408 -0.00002 -0.00005 0.00016 0.00011 2.91419 R105 2.06957 0.00004 0.00001 0.00002 0.00003 2.06960 R106 2.07673 0.00000 0.00000 -0.00003 -0.00002 2.07670 R107 2.07600 0.00000 0.00001 -0.00005 -0.00005 2.07595 R108 2.07470 0.00000 0.00001 -0.00002 -0.00001 2.07469 R109 2.07648 -0.00001 0.00000 0.00000 0.00000 2.07647 R110 2.07532 0.00002 0.00002 -0.00001 0.00001 2.07532 R111 2.08521 -0.00003 0.00017 -0.00012 0.00004 2.08525 R112 2.90441 0.00003 -0.00015 0.00017 0.00001 2.90443 R113 2.90304 -0.00002 -0.00001 -0.00008 -0.00009 2.90296 R114 2.07411 0.00001 0.00000 0.00007 0.00007 2.07417 R115 2.07475 0.00000 0.00000 -0.00007 -0.00007 2.07468 R116 2.07551 0.00000 0.00002 0.00001 0.00003 2.07554 R117 2.07119 0.00015 -0.00008 0.00043 0.00036 2.07154 R118 2.07625 -0.00001 0.00002 -0.00010 -0.00008 2.07617 R119 2.07174 0.00004 -0.00007 -0.00001 -0.00008 2.07166 R120 4.81090 0.00012 -0.00107 0.00717 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D248 -0.01205 0.00009 -0.00001 0.00040 0.00039 -0.01166 D249 -0.00324 -0.00003 0.00032 -0.00171 -0.00140 -0.00464 D250 3.13774 0.00004 -0.00008 -0.00006 -0.00014 3.13760 D251 3.11773 -0.00008 0.00041 -0.00144 -0.00103 3.11670 D252 -0.02073 -0.00004 0.00035 -0.00099 -0.00064 -0.02137 D253 -0.02446 -0.00002 0.00002 0.00019 0.00021 -0.02425 D254 3.12026 0.00003 -0.00004 0.00064 0.00060 3.12087 D255 -3.06730 0.00005 0.00013 0.00504 0.00517 -3.06213 D256 1.15299 0.00007 0.00005 0.00526 0.00531 1.15831 D257 -1.02740 0.00005 0.00028 0.00460 0.00488 -1.02253 D258 0.07098 0.00001 0.00019 0.00457 0.00476 0.07574 D259 -1.99191 0.00003 0.00011 0.00479 0.00490 -1.98701 D260 2.11087 0.00001 0.00034 0.00412 0.00446 2.11534 D261 0.04682 -0.00009 -0.00051 0.00103 0.00052 0.04734 D262 -3.13601 -0.00007 0.00050 0.00027 0.00077 -3.13524 D263 -3.09138 -0.00005 -0.00058 0.00152 0.00094 -3.09044 D264 0.00897 -0.00003 0.00044 0.00075 0.00119 0.01016 D265 1.03562 0.00002 -0.00024 0.00316 0.00292 1.03854 D266 -1.07065 0.00002 -0.00021 0.00288 0.00267 -1.06798 D267 3.12848 0.00001 -0.00030 0.00314 0.00284 3.13132 D268 -1.04209 0.00001 -0.00047 0.00346 0.00299 -1.03910 D269 3.13482 0.00000 -0.00044 0.00317 0.00274 3.13756 D270 1.05077 0.00000 -0.00052 0.00343 0.00291 1.05368 D271 -3.06640 0.00000 -0.00057 0.00367 0.00311 -3.06329 D272 1.11051 -0.00001 -0.00053 0.00339 0.00286 1.11337 D273 -0.97354 -0.00001 -0.00062 0.00365 0.00303 -0.97051 D274 -0.98474 0.00000 -0.00079 0.00166 0.00087 -0.98388 D275 -3.08052 0.00001 -0.00080 0.00160 0.00081 -3.07971 D276 1.11601 0.00001 -0.00086 0.00171 0.00085 1.11687 D277 1.07999 0.00000 -0.00057 0.00112 0.00056 1.08055 D278 -1.01578 0.00001 -0.00057 0.00107 0.00050 -1.01528 D279 -3.10243 0.00001 -0.00063 0.00118 0.00054 -3.10189 D280 3.11423 -0.00002 -0.00056 0.00088 0.00032 3.11455 D281 1.01845 -0.00001 -0.00056 0.00083 0.00026 1.01871 D282 -1.06820 -0.00001 -0.00062 0.00093 0.00031 -1.06789 D283 -0.89087 0.00010 0.00029 -0.00134 -0.00105 -0.89192 D284 -2.98664 0.00009 0.00022 -0.00138 -0.00116 -2.98780 D285 1.22457 0.00007 0.00034 -0.00135 -0.00101 1.22357 D286 1.16894 -0.00001 0.00045 -0.00155 -0.00109 1.16784 D287 -0.92684 -0.00001 0.00038 -0.00158 -0.00120 -0.92804 D288 -2.99881 -0.00003 0.00050 -0.00155 -0.00105 -2.99986 D289 -3.09787 -0.00008 0.00076 -0.00244 -0.00167 -3.09954 D290 1.08954 -0.00009 0.00069 -0.00247 -0.00178 1.08776 D291 -0.98243 -0.00011 0.00081 -0.00244 -0.00163 -0.98406 D292 0.98561 0.00008 -0.00013 -0.00205 -0.00219 0.98342 D293 -1.10862 0.00003 -0.00003 -0.00276 -0.00280 -1.11141 D294 3.08427 0.00002 -0.00012 -0.00202 -0.00214 3.08213 D295 -1.03726 0.00008 -0.00046 -0.00028 -0.00074 -1.03800 D296 -3.13148 0.00003 -0.00036 -0.00099 -0.00135 -3.13283 D297 1.06140 0.00002 -0.00045 -0.00024 -0.00069 1.06071 D298 -3.04096 -0.00004 -0.00057 -0.00005 -0.00063 -3.04159 D299 1.14800 -0.00009 -0.00047 -0.00077 -0.00124 1.14676 D300 -0.94230 -0.00009 -0.00056 -0.00002 -0.00058 -0.94288 D301 -3.04934 0.00030 -0.00187 0.00595 0.00408 -3.04527 D302 -0.17023 0.00009 0.00171 -0.01344 -0.01173 -0.18196 D303 -2.08974 0.00038 0.00223 -0.00389 -0.00166 -2.09140 D304 1.09552 0.00034 0.00116 -0.00309 -0.00193 1.09359 D305 -0.44991 0.00024 0.00179 -0.00820 -0.00641 -0.45631 D306 2.73535 0.00021 0.00072 -0.00739 -0.00667 2.72868 D307 -2.65217 -0.00088 -0.00180 0.00648 0.00468 -2.64749 D308 1.91011 0.00008 -0.00164 0.01279 0.01115 1.92126 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.074515 0.001800 NO RMS Displacement 0.012855 0.001200 NO Predicted change in Energy=-2.554814D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 05:43:42 2017, MaxMem= 2147483648 cpu: 31.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.24D-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 6 0 -3.636858 -0.370714 -1.088533 2 6 0 -3.939497 -1.745743 -1.271864 3 6 0 -5.200201 -2.092006 -1.779871 4 1 0 -5.438368 -3.143465 -1.929377 5 6 0 -6.154520 -1.123807 -2.079718 6 1 0 -7.131517 -1.417509 -2.460750 7 6 0 -5.852019 0.221480 -1.886369 8 1 0 -6.597185 0.981253 -2.114778 9 6 0 -4.597689 0.622232 -1.405644 10 6 0 -4.346761 2.114169 -1.222544 11 1 0 -3.285101 2.243474 -0.984565 12 6 0 -5.158490 2.675982 -0.040144 13 1 0 -4.901691 2.159529 0.891073 14 1 0 -6.235766 2.556889 -0.222678 15 1 0 -4.947217 3.746247 0.088163 16 6 0 -4.611678 2.911880 -2.513293 17 1 0 -4.016606 2.517003 -3.346911 18 1 0 -4.345111 3.966767 -2.360893 19 1 0 -5.671552 2.870910 -2.798407 20 6 0 -2.975986 -2.883652 -0.945004 21 1 0 -2.139230 -2.460881 -0.378535 22 6 0 -3.610960 -3.974869 -0.061293 23 1 0 -4.041566 -3.543597 0.849704 24 1 0 -2.844830 -4.707133 0.227922 25 1 0 -4.405280 -4.515799 -0.592553 26 6 0 -2.394500 -3.497202 -2.232897 27 1 0 -1.889993 -2.732576 -2.837771 28 1 0 -3.193129 -3.943016 -2.841631 29 1 0 -1.666517 -4.283792 -1.987532 30 6 0 -2.355033 1.074384 1.363707 31 6 0 -1.890691 2.387193 1.632220 32 6 0 -2.394101 3.058353 2.756513 33 1 0 -2.056069 4.073430 2.954469 34 6 0 -3.312695 2.459979 3.612880 35 1 0 -3.698694 3.004687 4.473140 36 6 0 -3.720252 1.152666 3.367913 37 1 0 -4.418610 0.668069 4.047455 38 6 0 -3.248905 0.432304 2.260373 39 6 0 -0.884262 3.143256 0.768128 40 1 0 -0.523021 2.470508 -0.017255 41 6 0 0.340337 3.589836 1.592728 42 1 0 0.838374 2.728681 2.052845 43 1 0 0.047797 4.295497 2.381810 44 1 0 1.061896 4.094337 0.938667 45 6 0 -1.538086 4.363837 0.087798 46 1 0 -2.394800 4.072197 -0.529608 47 1 0 -0.808045 4.875044 -0.553566 48 1 0 -1.889554 5.079635 0.843204 49 6 0 -3.741479 -1.003562 2.113290 50 1 0 -3.192145 -1.472616 1.293063 51 6 0 -5.245576 -1.049885 1.779802 52 1 0 -5.470852 -0.499463 0.862052 53 1 0 -5.824305 -0.609797 2.603776 54 1 0 -5.574663 -2.089212 1.648850 55 6 0 -3.457071 -1.835186 3.381981 56 1 0 -2.404112 -1.767799 3.675260 57 1 0 -3.702704 -2.890005 3.197453 58 1 0 -4.072254 -1.490051 4.223360 59 6 0 3.286239 0.563035 -1.148622 60 6 0 3.710090 1.873577 -1.505127 61 6 0 4.764561 2.029741 -2.414500 62 1 0 5.096634 3.028081 -2.688674 63 6 0 5.408040 0.925217 -2.969581 64 1 0 6.236179 1.064469 -3.663065 65 6 0 4.979460 -0.353626 -2.635246 66 1 0 5.472425 -1.218167 -3.077010 67 6 0 3.917224 -0.561918 -1.739507 68 6 0 3.522052 -2.014510 -1.484377 69 1 0 2.651069 -2.029616 -0.828441 70 6 0 4.636085 -2.791741 -0.756902 71 1 0 4.872976 -2.325811 0.204668 72 1 0 5.547536 -2.821896 -1.369764 73 1 0 4.313867 -3.825182 -0.570351 74 6 0 3.124970 -2.731887 -2.791803 75 1 0 2.334579 -2.184849 -3.322879 76 1 0 2.758818 -3.743530 -2.567361 77 1 0 3.984686 -2.824686 -3.468006 78 6 0 1.737361 3.404593 -1.781362 79 1 0 1.042355 2.555258 -1.755482 80 1 0 2.001838 3.598992 -2.829815 81 1 0 1.213245 4.283953 -1.384212 82 6 0 3.009591 3.114569 -0.957410 83 1 0 2.686257 2.886075 0.066472 84 6 0 3.888080 4.374044 -0.877772 85 1 0 4.830940 4.170098 -0.354149 86 1 0 3.348298 5.160066 -0.333096 87 1 0 4.125343 4.768706 -1.875209 88 6 0 2.242763 -2.235305 1.737322 89 6 0 2.980869 -3.081501 2.576844 90 1 0 2.599644 -4.073167 2.807332 91 6 0 4.198300 -2.677685 3.121125 92 1 0 4.762438 -3.352743 3.762931 93 6 0 4.679055 -1.403508 2.843932 94 1 0 5.623972 -1.077521 3.275313 95 6 0 3.971882 -0.517361 2.015629 96 6 0 4.585134 0.868777 1.811814 97 1 0 3.894867 1.474301 1.217894 98 6 0 5.913550 0.793742 1.034995 99 1 0 5.765026 0.341243 0.048781 100 1 0 6.651699 0.197265 1.589097 101 1 0 6.325352 1.802422 0.894322 102 6 0 4.764263 1.604876 3.155024 103 1 0 3.808719 1.678821 3.690570 104 1 0 5.146323 2.619737 2.977549 105 1 0 5.479765 1.082190 3.803816 106 6 0 0.892223 -2.709951 1.225852 107 1 0 0.768173 -2.288509 0.213607 108 6 0 0.736835 -4.230869 1.068066 109 1 0 1.563484 -4.659235 0.486780 110 1 0 -0.206761 -4.445971 0.549723 111 1 0 0.701018 -4.737026 2.042155 112 6 0 -0.239391 -2.135261 2.091314 113 1 0 -0.199659 -1.040433 2.129505 114 1 0 -0.151718 -2.521542 3.116085 115 1 0 -1.218066 -2.424989 1.691229 116 33 0 -1.890799 0.206798 -0.366571 117 33 0 1.831345 0.404749 0.252160 118 6 0 2.752742 -0.946308 1.430553 119 50 0 0.155061 -0.697705 -1.588855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736354 0.0391303 0.0364835 Leave Link 202 at Thu Oct 12 05:43:43 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9460.9413266344 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= -0.3452070069 Hartrees. Nuclear repulsion after empirical dispersion term = 9460.5961196275 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 05:43:43 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132550 LenP2D= 276263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.52D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8593575150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 05:49:14 2017, MaxMem= 2147483648 cpu: 2595.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 05:49:14 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000988 -0.000412 -0.000374 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78375163921 Leave Link 401 at Thu Oct 12 05:49:40 2017, MaxMem= 2147483648 cpu: 207.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64653454207 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64653454207 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-04 BMatP= 4.12D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.440 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=5.13D-03 OVMax= 4.94D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.34D-05 CP: 1.00D+00 E= -6346.64717889478 Delta-E= -0.000644352711 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64717889478 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-06 BMatP= 4.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01 0.984D+00 Coeff: 0.164D-01 0.984D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=1.15D-03 DE=-6.44D-04 OVMax= 3.39D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.38D-06 CP: 1.00D+00 9.71D-01 E= -6346.64713958773 Delta-E= 0.000039307051 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64717889478 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-05 BMatP= 6.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04 0.722D+00 0.278D+00 Coeff: 0.532D-04 0.722D+00 0.278D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=1.38D-03 DE= 3.93D-05 OVMax= 3.72D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 9.78D-01 4.33D-01 E= -6346.64718156430 Delta-E= -0.000041976571 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64718156430 IErMin= 2 ErrMin= 2.70D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 6.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.453D+00 0.222D+00 0.327D+00 Coeff: -0.165D-02 0.453D+00 0.222D+00 0.327D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.80D-04 DE=-4.20D-05 OVMax= 1.59D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.64915816193 Delta-E= -0.001976597627 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64915816193 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.80D-04 DE=-1.98D-03 OVMax= 2.66D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -6346.64915442492 Delta-E= 0.000003737008 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64915816193 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D+00 0.477D+00 Coeff: 0.523D+00 0.477D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=1.55D-03 DE= 3.74D-06 OVMax= 4.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.34D-06 CP: 1.00D+00 9.65D-01 E= -6346.64914013558 Delta-E= 0.000014289339 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64915816193 IErMin= 1 ErrMin= 4.33D-05 ErrMax= 8.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01 0.577D+00 0.398D+00 Coeff: 0.250D-01 0.577D+00 0.398D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=1.20D-03 DE= 1.43D-05 OVMax= 3.01D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 9.99D-01 4.06D-01 E= -6346.64916594701 Delta-E= -0.000025811432 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64916594701 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.417D+00 0.306D+00 0.283D+00 Coeff: -0.556D-02 0.417D+00 0.306D+00 0.283D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.91D-04 DE=-2.58D-05 OVMax= 5.76D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.62D-07 CP: 1.00D+00 9.99D-01 4.50D-01 5.42D-01 E= -6346.64916746835 Delta-E= -0.000001521339 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64916746835 IErMin= 5 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.230D+00 0.170D+00 0.188D+00 0.418D+00 Coeff: -0.592D-02 0.230D+00 0.170D+00 0.188D+00 0.418D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.71D-05 DE=-1.52D-06 OVMax= 7.57D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.00D+00 4.42D-01 5.00D-01 6.68D-01 E= -6346.64916751177 Delta-E= -0.000000043416 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64916751177 IErMin= 6 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.101D+00 0.750D-01 0.892D-01 0.288D+00 0.450D+00 Coeff: -0.317D-02 0.101D+00 0.750D-01 0.892D-01 0.288D+00 0.450D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=1.10D-05 DE=-4.34D-08 OVMax= 2.99D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.16D-08 CP: 1.00D+00 1.00D+00 4.40D-01 4.75D-01 6.59D-01 CP: 7.85D-01 E= -6346.64916751684 Delta-E= -0.000000005073 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64916751684 IErMin= 7 ErrMin= 9.77D-07 ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 6.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.369D-01 0.276D-01 0.353D-01 0.143D+00 0.349D+00 Coeff-Com: 0.410D+00 Coeff: -0.140D-02 0.369D-01 0.276D-01 0.353D-01 0.143D+00 0.349D+00 Coeff: 0.410D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=3.96D-06 DE=-5.07D-09 OVMax= 1.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 1.00D+00 1.00D+00 4.41D-01 4.81D-01 6.50D-01 CP: 8.19D-01 6.73D-01 E= -6346.64916751889 Delta-E= -0.000000002045 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64916751889 IErMin= 8 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-03 0.135D-01 0.101D-01 0.142D-01 0.667D-01 0.189D+00 Coeff-Com: 0.284D+00 0.423D+00 Coeff: -0.568D-03 0.135D-01 0.101D-01 0.142D-01 0.667D-01 0.189D+00 Coeff: 0.284D+00 0.423D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=3.33D-06 DE=-2.04D-09 OVMax= 4.09D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.07D-09 CP: 1.00D+00 1.00D+00 4.41D-01 4.80D-01 6.56D-01 CP: 8.19D-01 7.18D-01 6.54D-01 E= -6346.64916751913 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 6.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64916751913 IErMin= 9 ErrMin= 6.36D-08 ErrMax= 6.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.243D-02 0.186D-02 0.312D-02 0.195D-01 0.649D-01 Coeff-Com: 0.114D+00 0.272D+00 0.522D+00 Coeff: -0.142D-03 0.243D-02 0.186D-02 0.312D-02 0.195D-01 0.649D-01 Coeff: 0.114D+00 0.272D+00 0.522D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=1.07D-06 DE=-2.44D-10 OVMax= 1.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.55D-09 CP: 1.00D+00 1.00D+00 4.41D-01 4.83D-01 6.60D-01 CP: 8.11D-01 6.89D-01 7.01D-01 7.38D-01 E= -6346.64916751859 Delta-E= 0.000000000537 Rises=F Damp=F DIIS: error= 4.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.64916751913 IErMin=10 ErrMin= 4.50D-08 ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-04 0.528D-03 0.436D-03 0.104D-02 0.873D-02 0.310D-01 Coeff-Com: 0.570D-01 0.153D+00 0.364D+00 0.384D+00 Coeff: -0.475D-04 0.528D-03 0.436D-03 0.104D-02 0.873D-02 0.310D-01 Coeff: 0.570D-01 0.153D+00 0.364D+00 0.384D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.96D-09 MaxDP=2.29D-07 DE= 5.37D-10 OVMax= 7.60D-07 SCF Done: E(RB97D) = -6346.64916752 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0026 KE= 6.329963948686D+03 PE=-3.396305502302D+04 EE= 1.182584578719D+04 Leave Link 502 at Thu Oct 12 05:56:54 2017, MaxMem= 2147483648 cpu: 3388.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132550 LenP2D= 276263. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 05:57:01 2017, MaxMem= 2147483648 cpu: 46.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 05:57:01 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 05:58:22 2017, MaxMem= 2147483648 cpu: 575.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.82460954D-01-2.25558316D-01 1.19081785D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083889 -0.000205171 -0.000089814 2 6 -0.000122277 -0.000039223 -0.000118106 3 6 0.000070287 -0.000057980 0.000023449 4 1 0.000001358 0.000005381 0.000023753 5 6 -0.000019599 -0.000052863 -0.000035155 6 1 0.000000237 0.000008075 0.000002463 7 6 0.000075127 0.000102802 0.000101305 8 1 0.000015891 0.000034411 -0.000010388 9 6 -0.000329180 -0.000114437 -0.000064078 10 6 0.000130877 -0.000094605 -0.000020382 11 1 -0.000001707 0.000008480 -0.000035052 12 6 -0.000018777 0.000034797 0.000026246 13 1 -0.000000619 -0.000028050 0.000035460 14 1 0.000012195 -0.000008198 -0.000036115 15 1 -0.000004240 0.000014764 0.000013995 16 6 0.000002212 -0.000034157 0.000039515 17 1 -0.000016404 0.000023371 -0.000004976 18 1 -0.000006492 0.000009425 0.000012542 19 1 -0.000016882 -0.000006045 0.000005024 20 6 0.000002345 0.000037357 0.000026958 21 1 0.000068152 0.000009798 0.000032055 22 6 -0.000007720 -0.000014369 -0.000030140 23 1 0.000044709 -0.000020796 -0.000028994 24 1 0.000014161 0.000003210 -0.000026401 25 1 0.000001410 -0.000020779 0.000012533 26 6 -0.000024195 -0.000017379 -0.000012101 27 1 -0.000041526 -0.000032054 -0.000006553 28 1 -0.000020236 -0.000000816 -0.000000329 29 1 0.000020279 -0.000004772 0.000016047 30 6 0.000092859 -0.000034601 0.000059303 31 6 -0.000098383 0.000134951 0.000155080 32 6 0.000117346 0.000004604 -0.000023556 33 1 0.000074198 0.000045993 -0.000028467 34 6 0.000015318 0.000099051 0.000026407 35 1 0.000015744 0.000008547 -0.000011563 36 6 -0.000111431 -0.000012757 -0.000152777 37 1 -0.000000808 0.000070068 -0.000038908 38 6 0.000116786 -0.000024898 0.000216439 39 6 -0.000036694 -0.000050406 -0.000006410 40 1 0.000071998 0.000071611 -0.000039261 41 6 -0.000036042 0.000006681 -0.000030040 42 1 0.000007618 -0.000032641 0.000040250 43 1 -0.000076190 0.000009802 0.000035580 44 1 0.000012504 0.000009421 -0.000009466 45 6 0.000032864 -0.000010291 -0.000034000 46 1 -0.000028507 -0.000001162 0.000007156 47 1 0.000058498 0.000004756 -0.000020997 48 1 0.000022496 -0.000021725 0.000017895 49 6 0.000021147 -0.000015232 -0.000173983 50 1 0.000015619 0.000027350 -0.000065970 51 6 -0.000080723 0.000105367 0.000086863 52 1 -0.000007539 0.000029977 -0.000032573 53 1 0.000004068 0.000004262 -0.000007258 54 1 -0.000021310 0.000015601 0.000020580 55 6 -0.000018911 -0.000023779 0.000009589 56 1 -0.000022414 0.000005778 -0.000000913 57 1 -0.000014286 0.000002328 -0.000030912 58 1 0.000032315 -0.000112805 -0.000006507 59 6 -0.000011922 0.000202437 0.000037847 60 6 -0.000079864 -0.000075960 -0.000150352 61 6 -0.000077329 0.000084493 0.000064298 62 1 -0.000042237 0.000091250 0.000052420 63 6 0.000052383 0.000042761 0.000001798 64 1 -0.000022453 -0.000008619 -0.000025201 65 6 -0.000090917 -0.000053132 0.000024274 66 1 -0.000000986 0.000001902 0.000021290 67 6 0.000039462 0.000048011 -0.000134490 68 6 -0.000133844 -0.000001189 -0.000001571 69 1 -0.000072583 0.000007959 0.000021591 70 6 -0.000011172 0.000039299 -0.000029594 71 1 -0.000016496 0.000046505 0.000058976 72 1 0.000022076 -0.000009728 0.000018117 73 1 -0.000004212 -0.000000811 0.000001173 74 6 0.000010022 -0.000058816 0.000037274 75 1 0.000035883 -0.000006627 -0.000018131 76 1 -0.000003542 0.000003281 -0.000015599 77 1 -0.000002691 -0.000003864 -0.000008461 78 6 -0.000041528 -0.000036730 -0.000036378 79 1 0.000049391 -0.000037209 0.000035911 80 1 -0.000012463 0.000012119 -0.000002721 81 1 -0.000039293 0.000051442 0.000000832 82 6 -0.000085912 -0.000091620 -0.000012157 83 1 -0.000043961 0.000067910 -0.000033862 84 6 0.000114680 -0.000099070 -0.000017310 85 1 0.000000136 -0.000009229 0.000000005 86 1 -0.000015691 0.000023565 0.000014379 87 1 0.000043642 0.000003038 -0.000010259 88 6 0.000010674 -0.000007215 0.000044167 89 6 0.000030583 -0.000016879 -0.000105383 90 1 -0.000101614 -0.000024209 0.000007282 91 6 0.000037184 -0.000043593 0.000011277 92 1 -0.000009663 0.000012936 0.000016223 93 6 -0.000003634 0.000057193 -0.000062680 94 1 0.000028224 -0.000003744 -0.000035402 95 6 0.000169498 0.000011059 0.000082160 96 6 -0.000015836 0.000011087 -0.000009554 97 1 0.000030361 -0.000043008 0.000112979 98 6 0.000039901 -0.000050575 0.000041276 99 1 0.000093159 0.000034588 0.000141425 100 1 0.000002050 -0.000009694 0.000039762 101 1 0.000000054 0.000015227 -0.000008277 102 6 0.000022291 -0.000030790 -0.000007425 103 1 -0.000003406 0.000007881 -0.000004465 104 1 -0.000000385 -0.000011641 -0.000020955 105 1 0.000003213 0.000040473 0.000021155 106 6 -0.000057388 0.000066206 -0.000234402 107 1 0.000007668 0.000097301 -0.000159263 108 6 0.000102314 0.000047639 0.000086472 109 1 -0.000003779 0.000060632 0.000026839 110 1 -0.000018553 -0.000003767 -0.000017820 111 1 0.000039713 -0.000004166 0.000016609 112 6 -0.000045000 -0.000006322 0.000054347 113 1 0.000030772 -0.000132279 0.000010807 114 1 -0.000043404 0.000034463 0.000018784 115 1 -0.000017768 0.000001503 0.000006113 116 33 0.000134106 -0.000011532 0.000065608 117 33 0.000228342 -0.000368087 -0.000370455 118 6 -0.000135876 0.000109176 0.000114927 119 50 -0.000183801 0.000070736 0.000409428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409428 RMS 0.000070327 Leave Link 716 at Thu Oct 12 05:58:22 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 0.001337824 RMS 0.000132337 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 = .13234D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -5.39D-07 DEPred=-2.55D-05 R= 2.11D-02 Trust test= 2.11D-02 RLast= 7.40D-02 DXMaxT set to 1.02D-01 ITU= -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00179 0.00225 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00231 Eigenvalues --- 0.00232 0.00234 0.00235 0.00243 0.00255 Eigenvalues --- 0.00261 0.00298 0.00355 0.00403 0.00450 Eigenvalues --- 0.00511 0.00591 0.00695 0.00891 0.00926 Eigenvalues --- 0.01148 0.01175 0.01191 0.01240 0.01269 Eigenvalues --- 0.01284 0.01308 0.01334 0.01422 0.01478 Eigenvalues --- 0.01609 0.01665 0.01879 0.01898 0.01963 Eigenvalues --- 0.02012 0.02094 0.02110 0.02117 0.02124 Eigenvalues --- 0.02131 0.02133 0.02134 0.02140 0.02156 Eigenvalues --- 0.02160 0.02167 0.02172 0.02188 0.02193 Eigenvalues --- 0.02196 0.02206 0.02235 0.02364 0.02471 Eigenvalues --- 0.03236 0.03403 0.03606 0.03671 0.03691 Eigenvalues --- 0.03765 0.03793 0.03934 0.04201 0.04425 Eigenvalues --- 0.04707 0.04802 0.04828 0.04862 0.04866 Eigenvalues --- 0.04876 0.04914 0.04939 0.04976 0.05238 Eigenvalues --- 0.05324 0.05359 0.05365 0.05388 0.05400 Eigenvalues --- 0.05403 0.05408 0.05413 0.05420 0.05428 Eigenvalues --- 0.05436 0.05455 0.05464 0.05476 0.05478 Eigenvalues --- 0.05486 0.05526 0.05530 0.05541 0.05545 Eigenvalues --- 0.05552 0.05561 0.05563 0.05571 0.05572 Eigenvalues --- 0.05574 0.05578 0.05591 0.05599 0.05608 Eigenvalues --- 0.05615 0.05620 0.05635 0.05645 0.05657 Eigenvalues --- 0.05736 0.05789 0.05850 0.06035 0.06629 Eigenvalues --- 0.07572 0.09171 0.10301 0.11084 0.12059 Eigenvalues --- 0.14138 0.14199 0.14488 0.14552 0.15255 Eigenvalues --- 0.15537 0.15781 0.15966 0.15981 0.15989 Eigenvalues --- 0.15994 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 0.16000 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 0.16002 Eigenvalues --- 0.16004 0.16009 0.16012 0.16019 0.16027 Eigenvalues --- 0.16032 0.16042 0.16043 0.16078 0.16094 Eigenvalues --- 0.16107 0.16141 0.16214 0.16284 0.16370 Eigenvalues --- 0.16672 0.16846 0.16922 0.17089 0.17426 Eigenvalues --- 0.17859 0.18168 0.18315 0.18358 0.18426 Eigenvalues --- 0.18488 0.18585 0.18703 0.19014 0.20714 Eigenvalues --- 0.20994 0.21973 0.22102 0.22141 0.22176 Eigenvalues --- 0.22891 0.23346 0.23444 0.23485 0.23544 Eigenvalues --- 0.23726 0.23957 0.24593 0.24896 0.24927 Eigenvalues --- 0.24999 0.25103 0.25248 0.26074 0.27362 Eigenvalues --- 0.27500 0.28168 0.28178 0.28233 0.28296 Eigenvalues --- 0.28305 0.28346 0.28367 0.28387 0.28397 Eigenvalues --- 0.28447 0.28457 0.28476 0.28491 0.28572 Eigenvalues --- 0.28655 0.29100 0.29146 0.29565 0.29604 Eigenvalues --- 0.29777 0.29907 0.30011 0.30544 0.30774 Eigenvalues --- 0.31524 0.32538 0.33494 0.33542 0.33754 Eigenvalues --- 0.33758 0.33779 0.33787 0.33797 0.33799 Eigenvalues --- 0.33808 0.33809 0.33823 0.33824 0.33824 Eigenvalues --- 0.33828 0.33830 0.33832 0.33841 0.33845 Eigenvalues --- 0.33850 0.33851 0.33852 0.33865 0.33868 Eigenvalues --- 0.33876 0.33882 0.33890 0.33894 0.33899 Eigenvalues --- 0.33910 0.33926 0.33928 0.33932 0.33936 Eigenvalues --- 0.33945 0.33952 0.33956 0.33976 0.34009 Eigenvalues --- 0.34041 0.34056 0.34068 0.34092 0.34132 Eigenvalues --- 0.34161 0.34166 0.34186 0.34218 0.34241 Eigenvalues --- 0.34272 0.34298 0.34353 0.34485 0.34590 Eigenvalues --- 0.34772 0.34846 0.34910 0.34926 0.34939 Eigenvalues --- 0.34942 0.34943 0.34985 0.34993 0.35034 Eigenvalues --- 0.35039 0.35056 0.35093 0.35188 0.35675 Eigenvalues --- 0.36591 0.38476 0.39162 0.39948 0.40324 Eigenvalues --- 0.40878 0.41389 0.41779 0.42623 0.43120 Eigenvalues --- 0.43312 0.43392 0.44282 0.45236 0.45366 Eigenvalues --- 0.45391 0.45464 0.45523 0.45627 0.45723 Eigenvalues --- 0.46077 0.46664 0.46693 0.46759 0.46893 Eigenvalues --- 0.50694 0.55127 0.68555 0.79942 1.04533 Eigenvalues --- 2.29464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.80077036D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.90D-04 SmlDif= 1.00D-05 RMS Error= 0.2539724077D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.49236 0.37340 0.08066 0.03181 0.02176 Iteration 1 RMS(Cart)= 0.00838692 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 ITry= 1 IFail=0 DXMaxC= 3.94D-02 DCOld= 1.00D+10 DXMaxT= 1.02D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68308 0.00012 -0.00019 0.00001 -0.00018 2.68290 R2 2.67895 -0.00001 -0.00003 0.00008 0.00005 2.67900 R3 3.73357 0.00026 -0.00044 0.00074 0.00030 3.73387 R4 2.65057 -0.00004 -0.00021 0.00017 -0.00004 2.65053 R5 2.88456 0.00007 -0.00012 -0.00003 -0.00015 2.88441 R6 2.05680 -0.00001 0.00003 -0.00004 -0.00001 2.05679 R7 2.63076 0.00006 0.00014 -0.00008 0.00006 2.63082 R8 2.05795 0.00000 -0.00003 0.00002 0.00000 2.05795 R9 2.63119 0.00008 0.00008 0.00004 0.00012 2.63132 R10 2.05685 0.00002 0.00005 -0.00001 0.00003 2.05689 R11 2.64902 -0.00014 -0.00012 -0.00008 -0.00020 2.64882 R12 2.87981 -0.00005 0.00015 -0.00007 0.00008 2.87989 R13 2.07050 -0.00001 -0.00012 0.00019 0.00007 2.07057 R14 2.91080 0.00004 -0.00004 0.00013 0.00008 2.91088 R15 2.91076 -0.00004 0.00012 -0.00020 -0.00008 2.91069 R16 2.06995 0.00004 0.00015 -0.00011 0.00004 2.06999 R17 2.07700 0.00000 0.00001 -0.00001 0.00000 2.07700 R18 2.07575 0.00002 0.00000 0.00002 0.00002 2.07577 R19 2.07436 -0.00001 0.00000 -0.00003 -0.00002 2.07434 R20 2.07618 0.00001 0.00004 -0.00003 0.00001 2.07619 R21 2.07552 0.00001 0.00000 0.00001 0.00002 2.07554 R22 2.06991 0.00007 0.00007 0.00000 0.00006 2.06997 R23 2.91220 -0.00003 -0.00007 0.00011 0.00004 2.91223 R24 2.91118 0.00000 0.00008 -0.00003 0.00005 2.91123 R25 2.07124 -0.00005 0.00001 0.00003 0.00004 2.07128 R26 2.07596 0.00000 0.00001 0.00000 0.00001 2.07596 R27 2.07508 0.00000 0.00002 -0.00002 0.00000 2.07508 R28 2.07444 -0.00004 -0.00007 0.00001 -0.00006 2.07439 R29 2.07622 0.00002 0.00003 -0.00003 0.00000 2.07622 R30 2.07774 0.00002 0.00001 0.00000 0.00001 2.07776 R31 2.67994 0.00015 0.00030 -0.00039 -0.00009 2.67985 R32 2.68267 -0.00013 -0.00033 0.00009 -0.00024 2.68243 R33 3.76149 0.00007 -0.00046 -0.00046 -0.00092 3.76057 R34 2.65095 -0.00017 -0.00018 0.00001 -0.00018 2.65077 R35 2.88528 0.00004 0.00012 -0.00021 -0.00009 2.88519 R36 2.05610 0.00006 0.00013 -0.00004 0.00008 2.05618 R37 2.62885 -0.00002 0.00012 0.00000 0.00013 2.62898 R38 2.05776 -0.00001 -0.00002 0.00001 -0.00001 2.05775 R39 2.62881 0.00018 0.00021 0.00008 0.00029 2.62910 R40 2.05652 -0.00005 0.00003 -0.00007 -0.00004 2.05648 R41 2.65083 0.00006 -0.00016 0.00010 -0.00006 2.65077 R42 2.88205 0.00001 -0.00016 0.00030 0.00014 2.88219 R43 2.07001 0.00001 -0.00018 0.00021 0.00003 2.07005 R44 2.91474 -0.00005 0.00002 -0.00006 -0.00004 2.91470 R45 2.91542 -0.00004 -0.00020 0.00002 -0.00019 2.91524 R46 2.07124 0.00005 -0.00002 0.00004 0.00001 2.07126 R47 2.07542 0.00005 0.00013 -0.00005 0.00008 2.07550 R48 2.07265 0.00002 0.00012 0.00000 0.00012 2.07277 R49 2.07027 0.00002 0.00020 -0.00007 0.00013 2.07040 R50 2.07495 0.00005 0.00011 -0.00007 0.00004 2.07499 R51 2.07572 -0.00001 -0.00004 0.00005 0.00001 2.07573 R52 2.06539 0.00004 0.00018 0.00001 0.00019 2.06557 R53 2.91267 0.00008 -0.00008 0.00015 0.00008 2.91275 R54 2.91659 0.00004 0.00000 0.00000 0.00000 2.91659 R55 2.06662 0.00005 0.00007 -0.00002 0.00005 2.06667 R56 2.07658 -0.00001 -0.00001 0.00002 0.00001 2.07659 R57 2.07496 -0.00001 0.00001 0.00002 0.00003 2.07499 R58 2.06947 -0.00002 -0.00001 0.00010 0.00008 2.06955 R59 2.07615 0.00001 0.00007 -0.00007 0.00000 2.07614 R60 2.07482 -0.00006 -0.00002 -0.00003 -0.00005 2.07477 R61 2.68864 -0.00017 -0.00016 -0.00008 -0.00025 2.68839 R62 2.68102 -0.00020 0.00002 -0.00036 -0.00034 2.68067 R63 3.82825 -0.00024 -0.00198 -0.00090 -0.00288 3.82537 R64 2.64781 -0.00016 -0.00010 -0.00004 -0.00013 2.64768 R65 2.88501 -0.00010 0.00027 -0.00049 -0.00021 2.88479 R66 2.05462 0.00006 -0.00001 0.00013 0.00012 2.05473 R67 2.63354 0.00009 0.00014 -0.00003 0.00011 2.63365 R68 2.05809 0.00000 -0.00001 0.00001 0.00000 2.05809 R69 2.62590 0.00015 0.00016 0.00013 0.00029 2.62620 R70 2.05763 -0.00001 0.00002 -0.00003 -0.00001 2.05762 R71 2.65510 -0.00005 -0.00018 0.00001 -0.00017 2.65493 R72 2.88533 0.00005 -0.00009 -0.00003 -0.00011 2.88522 R73 2.06066 0.00007 0.00006 0.00010 0.00016 2.06081 R74 2.91188 -0.00002 0.00007 -0.00010 -0.00003 2.91185 R75 2.91635 0.00003 -0.00020 0.00018 -0.00002 2.91633 R76 2.06821 0.00007 -0.00003 0.00016 0.00013 2.06834 R77 2.07634 0.00001 0.00004 -0.00001 0.00003 2.07636 R78 2.07580 0.00000 0.00001 -0.00001 0.00000 2.07580 R79 2.07527 -0.00002 -0.00001 -0.00001 -0.00003 2.07524 R80 2.07686 0.00000 0.00001 -0.00002 -0.00001 2.07685 R81 2.07438 0.00000 0.00009 -0.00009 0.00001 2.07439 R82 2.07446 0.00000 0.00004 0.00005 0.00009 2.07455 R83 2.07611 0.00000 -0.00003 0.00005 0.00002 2.07613 R84 2.07500 0.00006 0.00021 -0.00010 0.00011 2.07511 R85 2.91630 0.00003 0.00034 -0.00042 -0.00008 2.91622 R86 2.07447 -0.00003 0.00002 -0.00006 -0.00004 2.07443 R87 2.90573 0.00002 0.00010 -0.00003 0.00007 2.90580 R88 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R89 2.07515 0.00003 -0.00001 0.00007 0.00007 2.07521 R90 2.07606 0.00002 0.00002 0.00001 0.00003 2.07609 R91 2.64942 -0.00012 0.00016 -0.00022 -0.00006 2.64937 R92 2.87266 0.00003 0.00035 -0.00032 0.00003 2.87270 R93 2.68294 -0.00015 -0.00021 0.00011 -0.00011 2.68284 R94 2.05438 0.00006 0.00005 0.00011 0.00016 2.05454 R95 2.63307 -0.00002 -0.00018 0.00007 -0.00010 2.63296 R96 2.05787 0.00000 -0.00001 0.00000 -0.00001 2.05786 R97 2.62630 0.00006 0.00019 0.00000 0.00020 2.62650 R98 2.05731 0.00001 0.00003 -0.00002 0.00001 2.05732 R99 2.65332 0.00002 -0.00034 0.00015 -0.00020 2.65313 R100 2.89011 -0.00001 -0.00003 -0.00004 -0.00007 2.89004 R101 2.68089 0.00048 0.00059 -0.00014 0.00045 2.68134 R102 2.06652 -0.00011 0.00018 -0.00008 0.00010 2.06663 R103 2.91151 0.00002 0.00011 -0.00012 -0.00001 2.91150 R104 2.91419 0.00000 -0.00008 0.00000 -0.00008 2.91411 R105 2.06960 -0.00015 0.00000 -0.00004 -0.00004 2.06956 R106 2.07670 0.00003 0.00001 0.00003 0.00004 2.07675 R107 2.07595 0.00001 0.00003 0.00001 0.00004 2.07599 R108 2.07469 0.00000 0.00001 -0.00003 -0.00002 2.07467 R109 2.07647 -0.00001 0.00000 -0.00001 -0.00001 2.07646 R110 2.07532 0.00000 0.00001 0.00000 0.00001 2.07533 R111 2.08525 0.00018 0.00010 -0.00027 -0.00017 2.08508 R112 2.90443 -0.00012 -0.00009 0.00012 0.00002 2.90445 R113 2.90296 0.00007 0.00002 0.00029 0.00031 2.90326 R114 2.07417 -0.00004 -0.00003 -0.00010 -0.00013 2.07404 R115 2.07468 0.00003 0.00004 0.00003 0.00006 2.07474 R116 2.07554 0.00001 -0.00001 -0.00001 -0.00002 2.07552 R117 2.07154 -0.00013 -0.00023 0.00022 0.00000 2.07154 R118 2.07617 0.00000 0.00005 -0.00004 0.00001 2.07618 R119 2.07166 0.00001 0.00001 0.00010 0.00011 2.07177 R120 4.81700 -0.00028 -0.00361 0.00044 -0.00317 4.81384 R121 3.80907 0.00006 -0.00147 0.00023 -0.00124 3.80783 R122 5.14570 -0.00018 -0.00243 -0.00199 -0.00442 5.14128 A1 2.10015 -0.00008 0.00022 -0.00016 0.00006 2.10021 A2 2.11606 0.00004 0.00029 0.00000 0.00030 2.11635 A3 2.06688 0.00004 -0.00053 0.00014 -0.00039 2.06649 A4 2.06852 0.00002 -0.00008 0.00005 -0.00004 2.06849 A5 2.16488 0.00000 -0.00030 0.00018 -0.00012 2.16477 A6 2.04977 -0.00002 0.00038 -0.00023 0.00015 2.04992 A7 2.07707 0.00000 -0.00008 0.00002 -0.00007 2.07700 A8 2.12054 -0.00001 -0.00002 0.00002 -0.00001 2.12053 A9 2.08550 0.00001 0.00010 -0.00003 0.00007 2.08557 A10 2.09761 0.00001 -0.00007 0.00009 0.00002 2.09763 A11 2.08647 -0.00001 0.00004 -0.00002 0.00002 2.08649 A12 2.09910 -0.00001 0.00003 -0.00007 -0.00004 2.09906 A13 2.09042 0.00005 0.00028 -0.00014 0.00014 2.09057 A14 2.11559 -0.00003 -0.00008 -0.00002 -0.00010 2.11549 A15 2.07716 -0.00002 -0.00020 0.00016 -0.00005 2.07712 A16 2.07480 0.00011 -0.00009 0.00015 0.00006 2.07487 A17 2.14986 -0.00019 0.00017 -0.00050 -0.00032 2.14954 A18 2.05830 0.00008 -0.00008 0.00035 0.00026 2.05856 A19 1.87673 0.00000 0.00050 -0.00016 0.00034 1.87707 A20 1.94178 -0.00004 0.00043 -0.00060 -0.00018 1.94161 A21 1.95845 0.00006 -0.00080 0.00086 0.00005 1.95850 A22 1.87639 0.00003 -0.00034 0.00043 0.00009 1.87648 A23 1.86246 0.00000 0.00001 -0.00003 -0.00001 1.86244 A24 1.94306 -0.00004 0.00021 -0.00048 -0.00026 1.94280 A25 1.93593 0.00001 -0.00019 0.00028 0.00008 1.93602 A26 1.92785 -0.00006 0.00028 -0.00049 -0.00021 1.92764 A27 1.92164 0.00003 -0.00006 0.00018 0.00012 1.92176 A28 1.89640 0.00002 -0.00004 0.00003 -0.00001 1.89639 A29 1.89125 -0.00001 0.00009 -0.00009 0.00000 1.89125 A30 1.88967 0.00001 -0.00008 0.00009 0.00001 1.88968 A31 1.93568 0.00005 -0.00011 0.00027 0.00016 1.93584 A32 1.91695 -0.00002 0.00025 -0.00035 -0.00010 1.91685 A33 1.94355 -0.00002 -0.00028 0.00024 -0.00004 1.94352 A34 1.89569 -0.00001 0.00001 0.00002 0.00002 1.89571 A35 1.88870 -0.00001 -0.00008 0.00010 0.00002 1.88872 A36 1.88174 0.00001 0.00023 -0.00029 -0.00007 1.88168 A37 1.88095 -0.00002 0.00014 -0.00004 0.00010 1.88106 A38 1.97204 0.00015 -0.00014 -0.00026 -0.00040 1.97165 A39 1.93493 -0.00006 -0.00014 0.00019 0.00005 1.93498 A40 1.86659 -0.00001 0.00007 0.00005 0.00013 1.86672 A41 1.87310 0.00006 0.00036 -0.00001 0.00035 1.87345 A42 1.93148 -0.00013 -0.00024 0.00006 -0.00018 1.93130 A43 1.93894 0.00000 -0.00012 0.00012 0.00000 1.93893 A44 1.91305 -0.00005 -0.00010 0.00009 -0.00001 1.91304 A45 1.94920 0.00004 0.00009 -0.00019 -0.00010 1.94910 A46 1.89383 0.00001 0.00001 0.00002 0.00003 1.89386 A47 1.88784 0.00000 0.00010 -0.00007 0.00003 1.88788 A48 1.87915 0.00000 0.00002 0.00004 0.00006 1.87921 A49 1.93554 0.00003 0.00014 -0.00008 0.00006 1.93561 A50 1.92882 -0.00002 -0.00034 0.00027 -0.00008 1.92875 A51 1.92653 -0.00001 0.00007 -0.00013 -0.00006 1.92647 A52 1.88747 -0.00001 0.00015 -0.00011 0.00004 1.88751 A53 1.89334 0.00000 0.00001 0.00000 0.00001 1.89336 A54 1.89087 0.00002 -0.00002 0.00004 0.00003 1.89089 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0.00906 D265 1.03854 0.00001 -0.00156 0.00015 -0.00142 1.03713 D266 -1.06798 0.00001 -0.00142 0.00014 -0.00128 -1.06926 D267 3.13132 0.00004 -0.00156 0.00032 -0.00124 3.13008 D268 -1.03910 -0.00007 -0.00172 0.00039 -0.00132 -1.04043 D269 3.13756 -0.00006 -0.00158 0.00039 -0.00119 3.13637 D270 1.05368 -0.00004 -0.00171 0.00056 -0.00115 1.05253 D271 -3.06329 -0.00002 -0.00183 0.00033 -0.00150 -3.06479 D272 1.11337 -0.00001 -0.00169 0.00032 -0.00136 1.11201 D273 -0.97051 0.00002 -0.00182 0.00050 -0.00132 -0.97183 D274 -0.98388 -0.00002 -0.00086 0.00084 -0.00003 -0.98391 D275 -3.07971 0.00000 -0.00083 0.00097 0.00014 -3.07957 D276 1.11687 0.00001 -0.00089 0.00111 0.00022 1.11709 D277 1.08055 -0.00004 -0.00059 0.00053 -0.00006 1.08049 D278 -1.01528 -0.00002 -0.00056 0.00066 0.00011 -1.01518 D279 -3.10189 -0.00002 -0.00062 0.00081 0.00019 -3.10170 D280 3.11455 0.00002 -0.00048 0.00091 0.00043 3.11498 D281 1.01871 0.00003 -0.00044 0.00104 0.00060 1.01931 D282 -1.06789 0.00004 -0.00050 0.00118 0.00068 -1.06721 D283 -0.89192 0.00004 0.00092 -0.00240 -0.00148 -0.89340 D284 -2.98780 0.00004 0.00094 -0.00233 -0.00139 -2.98919 D285 1.22357 0.00001 0.00095 -0.00286 -0.00191 1.22166 D286 1.16784 -0.00002 0.00101 -0.00259 -0.00158 1.16626 D287 -0.92804 -0.00002 0.00103 -0.00252 -0.00149 -0.92953 D288 -2.99986 -0.00005 0.00104 -0.00305 -0.00201 -3.00186 D289 -3.09954 0.00000 0.00147 -0.00253 -0.00106 -3.10060 D290 1.08776 0.00000 0.00149 -0.00246 -0.00097 1.08679 D291 -0.98406 -0.00003 0.00150 -0.00299 -0.00149 -0.98554 D292 0.98342 0.00007 0.00054 0.00148 0.00203 0.98545 D293 -1.11141 0.00009 0.00093 0.00104 0.00197 -1.10944 D294 3.08213 0.00007 0.00054 0.00140 0.00193 3.08406 D295 -1.03800 -0.00001 -0.00029 0.00141 0.00112 -1.03687 D296 -3.13283 0.00000 0.00010 0.00097 0.00107 -3.13176 D297 1.06071 -0.00002 -0.00029 0.00132 0.00103 1.06174 D298 -3.04159 -0.00009 -0.00041 0.00073 0.00033 -3.04126 D299 1.14676 -0.00007 -0.00002 0.00029 0.00027 1.14703 D300 -0.94288 -0.00009 -0.00041 0.00064 0.00023 -0.94265 D301 -3.04527 -0.00002 -0.00299 0.00333 0.00033 -3.04493 D302 -0.18196 -0.00003 0.00597 -0.00457 0.00140 -0.18055 D303 -2.09140 0.00027 0.00206 -0.00158 0.00049 -2.09092 D304 1.09359 0.00031 0.00144 -0.00132 0.00013 1.09372 D305 -0.45631 0.00050 0.00404 0.00133 0.00537 -0.45094 D306 2.72868 0.00053 0.00342 0.00159 0.00501 2.73370 D307 -2.64749 0.00076 -0.00271 0.00370 0.00098 -2.64651 D308 1.92126 0.00002 -0.00580 0.00181 -0.00399 1.91727 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.039389 0.001800 NO RMS Displacement 0.008388 0.001200 NO Predicted change in Energy=-2.088658D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 05:58:41 2017, MaxMem= 2147483648 cpu: 135.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.70D-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 6 0 -3.635448 -0.372493 -1.088649 2 6 0 -3.937539 -1.747871 -1.269490 3 6 0 -5.198553 -2.095531 -1.775715 4 1 0 -5.436372 -3.147362 -1.923109 5 6 0 -6.153645 -1.128231 -2.076162 6 1 0 -7.130880 -1.422977 -2.455769 7 6 0 -5.851719 0.217554 -1.884921 8 1 0 -6.597391 0.976722 -2.113777 9 6 0 -4.597212 0.619518 -1.405981 10 6 0 -4.346520 2.111770 -1.224773 11 1 0 -3.283964 2.242307 -0.991339 12 6 0 -5.153984 2.673526 -0.039370 13 1 0 -4.893287 2.157601 0.891082 14 1 0 -6.231844 2.553525 -0.217808 15 1 0 -4.943050 3.744011 0.087751 16 6 0 -4.617729 2.908666 -2.514670 17 1 0 -4.025581 2.514431 -3.350653 18 1 0 -4.351995 3.963955 -2.363577 19 1 0 -5.678728 2.866242 -2.795387 20 6 0 -2.973561 -2.884651 -0.940442 21 1 0 -2.134718 -2.459734 -0.378619 22 6 0 -3.606731 -3.971124 -0.049587 23 1 0 -4.034083 -3.535159 0.860735 24 1 0 -2.840343 -4.702723 0.240637 25 1 0 -4.403211 -4.513748 -0.575867 26 6 0 -2.397009 -3.505018 -2.227319 27 1 0 -1.895040 -2.743631 -2.838306 28 1 0 -3.197986 -3.954260 -2.830425 29 1 0 -1.667924 -4.290149 -1.980526 30 6 0 -2.353931 1.079074 1.361767 31 6 0 -1.887058 2.391251 1.628723 32 6 0 -2.389827 3.064959 2.751661 33 1 0 -2.049527 4.079536 2.948542 34 6 0 -3.310744 2.469661 3.607787 35 1 0 -3.696525 3.016452 4.466813 36 6 0 -3.721214 1.162868 3.364039 37 1 0 -4.421962 0.681091 4.043090 38 6 0 -3.249938 0.439925 2.258193 39 6 0 -0.877994 3.143413 0.764383 40 1 0 -0.515300 2.468180 -0.018217 41 6 0 0.344842 3.591233 1.590883 42 1 0 0.840491 2.731019 2.055333 43 1 0 0.050677 4.299726 2.376873 44 1 0 1.068978 4.092769 0.937283 45 6 0 -1.529046 4.362436 0.078844 46 1 0 -2.384164 4.069374 -0.540221 47 1 0 -0.796741 4.871406 -0.561753 48 1 0 -1.882327 5.080514 0.831242 49 6 0 -3.746345 -0.994525 2.109422 50 1 0 -3.201429 -1.462344 1.285419 51 6 0 -5.251977 -1.036515 1.782161 52 1 0 -5.479758 -0.483589 0.866506 53 1 0 -5.826247 -0.596887 2.609498 54 1 0 -5.583973 -2.074821 1.650304 55 6 0 -3.458067 -1.831054 3.374008 56 1 0 -2.403711 -1.766449 3.663030 57 1 0 -3.706128 -2.884767 3.186441 58 1 0 -4.069147 -1.488386 4.219343 59 6 0 3.287531 0.561417 -1.150949 60 6 0 3.710386 1.871949 -1.508152 61 6 0 4.765433 2.028170 -2.416738 62 1 0 5.096629 3.026778 -2.691239 63 6 0 5.410293 0.923583 -2.970233 64 1 0 6.238951 1.062834 -3.663097 65 6 0 4.982134 -0.355455 -2.635463 66 1 0 5.475962 -1.220081 -3.076079 67 6 0 3.918893 -0.563526 -1.741010 68 6 0 3.522195 -2.015408 -1.484572 69 1 0 2.647099 -2.028388 -0.833950 70 6 0 4.632159 -2.790072 -0.748229 71 1 0 4.862897 -2.321233 0.213499 72 1 0 5.547402 -2.821353 -1.355380 73 1 0 4.309532 -3.823207 -0.560679 74 6 0 3.132476 -2.736372 -2.792230 75 1 0 2.345588 -2.190175 -3.329313 76 1 0 2.764246 -3.747094 -2.567071 77 1 0 3.996021 -2.831762 -3.463180 78 6 0 1.742041 3.406860 -1.792862 79 1 0 1.045164 2.558892 -1.770789 80 1 0 2.012280 3.600999 -2.839903 81 1 0 1.217921 4.287362 -1.398095 82 6 0 3.009100 3.113195 -0.962336 83 1 0 2.679378 2.883922 0.059308 84 6 0 3.890815 4.370009 -0.875913 85 1 0 4.829446 4.162619 -0.346080 86 1 0 3.349911 5.157402 -0.334267 87 1 0 4.136242 4.764664 -1.871390 88 6 0 2.238163 -2.233744 1.739260 89 6 0 2.972316 -3.078400 2.583734 90 1 0 2.588844 -4.069088 2.815096 91 6 0 4.188106 -2.674478 3.131451 92 1 0 4.749265 -3.348471 3.776968 93 6 0 4.671171 -1.401408 2.852673 94 1 0 5.615168 -1.075476 3.286115 95 6 0 3.967612 -0.516426 2.020233 96 6 0 4.583288 0.868326 1.814577 97 1 0 3.898002 1.471206 1.212160 98 6 0 5.918011 0.788158 1.049174 99 1 0 5.777598 0.329376 0.064702 100 1 0 6.651341 0.195012 1.613207 101 1 0 6.331292 1.795834 0.905518 102 6 0 4.752406 1.611185 3.155315 103 1 0 3.792774 1.688484 3.683000 104 1 0 5.136352 2.624898 2.975405 105 1 0 5.462628 1.091709 3.812437 106 6 0 0.890544 -2.711337 1.222799 107 1 0 0.766007 -2.285169 0.212693 108 6 0 0.744591 -4.232371 1.057195 109 1 0 1.574246 -4.652136 0.474050 110 1 0 -0.197392 -4.450935 0.537298 111 1 0 0.711963 -4.743779 2.028639 112 6 0 -0.245680 -2.147303 2.089519 113 1 0 -0.212263 -1.052446 2.132567 114 1 0 -0.157489 -2.537484 3.112771 115 1 0 -1.222106 -2.441021 1.686693 116 33 0 -1.890279 0.207520 -0.366108 117 33 0 1.833045 0.402761 0.248008 118 6 0 2.749862 -0.945635 1.431885 119 50 0 0.153472 -0.698848 -1.587048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736294 0.0391423 0.0364875 Leave Link 202 at Thu Oct 12 05:58:42 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.1072270134 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= -0.3450288297 Hartrees. Nuclear repulsion after empirical dispersion term = 9460.7621981837 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 05:58:42 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132586 LenP2D= 276297. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.52D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8588512015 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 06:05:59 2017, MaxMem= 2147483648 cpu: 3106.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 06:06:00 2017, MaxMem= 2147483648 cpu: 5.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000571 0.000176 0.000160 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78351612543 Leave Link 401 at Thu Oct 12 06:06:31 2017, MaxMem= 2147483648 cpu: 235.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64690532641 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64690532641 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=6.73D-03 OVMax= 2.18D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -6346.64720170727 Delta-E= -0.000296380862 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64720170727 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.86D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-01 0.985D+00 Coeff: 0.148D-01 0.985D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=6.36D-04 DE=-2.96D-04 OVMax= 2.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64916052969 Delta-E= -0.001958822422 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64916052969 IErMin= 1 ErrMin= 5.16D-05 ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=6.36D-04 DE=-1.96D-03 OVMax= 6.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -6346.64903726252 Delta-E= 0.000123267177 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64916052969 IErMin= 1 ErrMin= 5.16D-05 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 2.18D-05 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: 0.726D+00 0.274D+00 Coeff-En: 0.816D+00 0.184D+00 Coeff: 0.780D+00 0.220D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=1.76D-03 DE= 1.23D-04 OVMax= 5.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.62D-06 CP: 1.00D+00 8.73D-01 E= -6346.64917990278 Delta-E= -0.000142640260 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64917990278 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D+00 0.980D-01 0.553D+00 Coeff: 0.349D+00 0.980D-01 0.553D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=7.27D-04 DE=-1.43D-04 OVMax= 2.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 8.69D-01 9.13D-01 E= -6346.64917550197 Delta-E= 0.000004400805 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64917990278 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-01-0.202D-01 0.572D+00 0.411D+00 Coeff: 0.377D-01-0.202D-01 0.572D+00 0.411D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=6.91D-04 DE= 4.40D-06 OVMax= 1.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 8.70D-01 1.06D+00 4.52D-01 E= -6346.64918421378 Delta-E= -0.000008711804 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64918421378 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-07 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02-0.231D-01 0.381D+00 0.316D+00 0.329D+00 Coeff: -0.352D-02-0.231D-01 0.381D+00 0.316D+00 0.329D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.33D-04 DE=-8.71D-06 OVMax= 3.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 8.76D-01 1.02D+00 4.71D-01 5.44D-01 E= -6346.64918515019 Delta-E= -0.000000936414 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64918515019 IErMin= 6 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 7.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02-0.128D-01 0.204D+00 0.175D+00 0.206D+00 0.432D+00 Coeff: -0.458D-02-0.128D-01 0.204D+00 0.175D+00 0.206D+00 0.432D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.95D-05 DE=-9.36D-07 OVMax= 4.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 8.77D-01 1.02D+00 4.68D-01 4.72D-01 CP: 6.27D-01 E= -6346.64918517060 Delta-E= -0.000000020411 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64918517060 IErMin= 7 ErrMin= 9.78D-07 ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-02-0.539D-02 0.853D-01 0.749D-01 0.922D-01 0.268D+00 Coeff-Com: 0.487D+00 Coeff: -0.229D-02-0.539D-02 0.853D-01 0.749D-01 0.922D-01 0.268D+00 Coeff: 0.487D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=7.72D-06 DE=-2.04D-08 OVMax= 1.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 8.77D-01 1.02D+00 4.71D-01 4.79D-01 CP: 6.36D-01 7.42D-01 E= -6346.64918517207 Delta-E= -0.000000001464 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64918517207 IErMin= 8 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03-0.196D-02 0.299D-01 0.268D-01 0.354D-01 0.131D+00 Coeff-Com: 0.377D+00 0.403D+00 Coeff: -0.900D-03-0.196D-02 0.299D-01 0.268D-01 0.354D-01 0.131D+00 Coeff: 0.377D+00 0.403D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.91D-06 DE=-1.46D-09 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 8.77D-01 1.02D+00 4.72D-01 4.77D-01 CP: 6.25D-01 7.65D-01 7.31D-01 E= -6346.64918517322 Delta-E= -0.000000001150 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64918517322 IErMin= 9 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03-0.505D-03 0.678D-02 0.618D-02 0.953D-02 0.456D-01 Coeff-Com: 0.178D+00 0.282D+00 0.472D+00 Coeff: -0.251D-03-0.505D-03 0.678D-02 0.618D-02 0.953D-02 0.456D-01 Coeff: 0.178D+00 0.282D+00 0.472D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=9.21D-07 DE=-1.15D-09 OVMax= 2.70D-06 SCF Done: E(RB97D) = -6346.64918517 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0026 KE= 6.329966783622D+03 PE=-3.396338500673D+04 EE= 1.182600683975D+04 Leave Link 502 at Thu Oct 12 06:12:28 2017, MaxMem= 2147483648 cpu: 2780.3 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132586 LenP2D= 276297. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 06:12:32 2017, MaxMem= 2147483648 cpu: 31.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 06:12:32 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 06:13:38 2017, MaxMem= 2147483648 cpu: 529.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.81475656D-01-2.25220728D-01 1.23943211D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007579 -0.000028454 0.000039284 2 6 -0.000105767 -0.000015389 -0.000081149 3 6 0.000032449 -0.000034683 0.000005341 4 1 0.000008011 -0.000013699 0.000024227 5 6 -0.000009862 -0.000030882 -0.000017326 6 1 0.000002051 0.000004889 0.000001074 7 6 0.000029432 0.000047860 0.000032926 8 1 0.000009324 -0.000003814 0.000001768 9 6 -0.000175010 -0.000076018 -0.000061664 10 6 0.000054471 -0.000050101 -0.000031020 11 1 -0.000009346 -0.000015243 -0.000036263 12 6 -0.000023111 0.000019115 0.000053386 13 1 -0.000042921 0.000027205 -0.000034876 14 1 0.000003674 -0.000009891 -0.000038760 15 1 0.000000675 0.000006483 0.000004129 16 6 -0.000002998 0.000000815 0.000028293 17 1 -0.000016982 0.000016071 -0.000009600 18 1 -0.000005978 0.000006528 0.000005557 19 1 -0.000002481 0.000013894 0.000000444 20 6 -0.000013147 -0.000040375 -0.000061236 21 1 0.000003274 -0.000037860 0.000005791 22 6 -0.000022526 -0.000004860 -0.000009308 23 1 0.000027926 -0.000017835 -0.000024294 24 1 0.000005415 0.000001500 -0.000011498 25 1 -0.000006015 -0.000006930 -0.000006223 26 6 0.000008891 0.000000599 0.000012391 27 1 -0.000006988 -0.000006966 0.000008520 28 1 -0.000003936 0.000004095 -0.000001944 29 1 -0.000004750 -0.000009010 0.000005120 30 6 0.000092289 -0.000068796 0.000092062 31 6 -0.000028644 0.000033231 0.000091549 32 6 0.000049392 0.000005660 -0.000009033 33 1 0.000025711 0.000015700 -0.000015059 34 6 0.000011800 0.000029127 0.000011084 35 1 0.000008993 -0.000000405 -0.000004975 36 6 -0.000037842 -0.000050088 -0.000066896 37 1 -0.000004142 -0.000014329 -0.000001837 38 6 0.000024872 -0.000060167 0.000089058 39 6 0.000012207 -0.000011927 0.000025605 40 1 0.000046046 0.000051659 -0.000003722 41 6 0.000009718 0.000034596 -0.000064662 42 1 0.000007528 -0.000047177 0.000018639 43 1 -0.000018502 0.000008383 0.000007658 44 1 -0.000036883 0.000023312 0.000016761 45 6 0.000004189 0.000012747 -0.000040449 46 1 -0.000010096 0.000004367 0.000003662 47 1 0.000020562 -0.000002069 -0.000018780 48 1 0.000012176 -0.000032025 0.000018781 49 6 0.000073088 -0.000041834 -0.000049833 50 1 -0.000006082 0.000049104 0.000155697 51 6 -0.000001009 0.000021102 0.000060433 52 1 0.000013455 0.000043130 -0.000098343 53 1 -0.000003474 -0.000009533 -0.000039186 54 1 0.000011665 0.000004985 0.000010937 55 6 0.000007258 0.000086557 0.000072152 56 1 -0.000098982 0.000000743 0.000002887 57 1 -0.000002907 -0.000006698 -0.000017790 58 1 0.000005195 0.000011685 0.000005999 59 6 0.000038049 0.000132891 -0.000003637 60 6 -0.000018267 -0.000077164 -0.000053997 61 6 -0.000003725 0.000029736 0.000000032 62 1 -0.000005723 0.000003994 0.000007215 63 6 0.000023051 0.000020467 0.000020150 64 1 -0.000015048 -0.000010708 -0.000017288 65 6 -0.000066444 -0.000037819 -0.000004941 66 1 0.000010905 0.000000180 0.000004017 67 6 0.000049935 -0.000000568 -0.000050967 68 6 0.000006242 -0.000041943 -0.000074861 69 1 -0.000002919 -0.000029008 0.000105675 70 6 0.000003048 0.000024659 0.000017577 71 1 -0.000008715 -0.000003974 -0.000011353 72 1 0.000017301 0.000005023 -0.000010828 73 1 -0.000016156 -0.000006036 0.000004886 74 6 -0.000010088 -0.000024491 0.000058409 75 1 0.000009744 0.000007505 -0.000000059 76 1 0.000002953 0.000003673 -0.000006838 77 1 -0.000003694 -0.000012433 0.000003791 78 6 -0.000046136 -0.000045485 -0.000009964 79 1 0.000042643 -0.000038840 0.000046360 80 1 -0.000012268 0.000015000 0.000005594 81 1 -0.000015672 0.000023982 0.000011214 82 6 -0.000040899 -0.000062059 -0.000011083 83 1 0.000036680 0.000041601 -0.000027750 84 6 0.000053276 -0.000035110 0.000010412 85 1 -0.000000422 -0.000008273 -0.000003101 86 1 -0.000013515 0.000017978 0.000008507 87 1 0.000004385 0.000035071 0.000020524 88 6 0.000022291 0.000061428 -0.000070799 89 6 0.000080787 -0.000037318 -0.000014725 90 1 0.000021986 0.000032909 0.000034319 91 6 0.000011497 -0.000016766 0.000012507 92 1 -0.000002971 0.000011795 0.000014179 93 6 -0.000030707 0.000053072 0.000002669 94 1 0.000020355 0.000021270 -0.000014833 95 6 0.000072908 -0.000028000 0.000026639 96 6 -0.000085981 0.000023026 -0.000026240 97 1 0.000115639 -0.000026358 0.000117180 98 6 -0.000008397 0.000019639 0.000035343 99 1 0.000005602 0.000000112 -0.000003567 100 1 0.000002455 0.000006972 -0.000011940 101 1 -0.000004225 -0.000001099 -0.000014464 102 6 -0.000000877 -0.000036984 0.000008158 103 1 -0.000008468 0.000002507 -0.000006403 104 1 -0.000000930 -0.000002757 -0.000012823 105 1 0.000004620 -0.000018830 0.000014425 106 6 -0.000051493 0.000001597 -0.000000582 107 1 -0.000008341 0.000045573 -0.000131504 108 6 -0.000014109 0.000042526 -0.000011884 109 1 0.000029145 0.000017348 -0.000000807 110 1 -0.000009563 -0.000007219 -0.000000486 111 1 -0.000040802 -0.000000342 -0.000034828 112 6 0.000013616 -0.000011945 -0.000053220 113 1 0.000045608 -0.000074455 -0.000007025 114 1 -0.000014145 0.000011134 -0.000000325 115 1 -0.000018116 0.000029620 0.000010956 116 33 0.000141863 0.000086396 -0.000033781 117 33 -0.000122534 0.000099285 0.000035290 118 6 -0.000005588 0.000017101 0.000032915 119 50 -0.000093421 -0.000087170 0.000012469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175010 RMS 0.000038785 Leave Link 716 at Thu Oct 12 06:13:38 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 0.000723859 RMS 0.000084476 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 = .84476D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= -1.77D-05 DEPred=-2.09D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.7191D-01 1.3360D-01 Trust test= 8.45D-01 RLast= 4.45D-02 DXMaxT set to 1.34D-01 ITU= 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00226 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00231 Eigenvalues --- 0.00233 0.00234 0.00237 0.00243 0.00255 Eigenvalues --- 0.00262 0.00307 0.00374 0.00412 0.00450 Eigenvalues --- 0.00519 0.00627 0.00695 0.00892 0.00976 Eigenvalues --- 0.01148 0.01176 0.01191 0.01251 0.01271 Eigenvalues --- 0.01292 0.01309 0.01338 0.01420 0.01486 Eigenvalues --- 0.01633 0.01770 0.01875 0.01946 0.02010 Eigenvalues --- 0.02090 0.02098 0.02116 0.02123 0.02124 Eigenvalues --- 0.02132 0.02133 0.02139 0.02155 0.02158 Eigenvalues --- 0.02167 0.02169 0.02181 0.02188 0.02196 Eigenvalues --- 0.02205 0.02220 0.02323 0.02484 0.02868 Eigenvalues --- 0.03255 0.03480 0.03594 0.03702 0.03720 Eigenvalues --- 0.03753 0.03805 0.03927 0.04196 0.04485 Eigenvalues --- 0.04795 0.04831 0.04862 0.04865 0.04880 Eigenvalues --- 0.04893 0.04912 0.04994 0.05198 0.05301 Eigenvalues --- 0.05327 0.05362 0.05368 0.05383 0.05398 Eigenvalues --- 0.05402 0.05408 0.05418 0.05426 0.05433 Eigenvalues --- 0.05440 0.05452 0.05464 0.05478 0.05479 Eigenvalues --- 0.05494 0.05529 0.05538 0.05541 0.05544 Eigenvalues --- 0.05554 0.05558 0.05564 0.05571 0.05573 Eigenvalues --- 0.05577 0.05579 0.05595 0.05600 0.05608 Eigenvalues --- 0.05613 0.05620 0.05643 0.05654 0.05691 Eigenvalues --- 0.05758 0.05839 0.05980 0.06332 0.06745 Eigenvalues --- 0.07733 0.08983 0.10298 0.11522 0.12179 Eigenvalues --- 0.13918 0.14193 0.14431 0.14821 0.15014 Eigenvalues --- 0.15443 0.15716 0.15956 0.15980 0.15987 Eigenvalues --- 0.15994 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 0.16000 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 0.16001 0.16003 Eigenvalues --- 0.16008 0.16009 0.16017 0.16024 0.16031 Eigenvalues --- 0.16042 0.16044 0.16066 0.16087 0.16104 Eigenvalues --- 0.16134 0.16158 0.16241 0.16281 0.16509 Eigenvalues --- 0.16666 0.16793 0.17055 0.17094 0.17461 Eigenvalues --- 0.17726 0.18192 0.18258 0.18327 0.18412 Eigenvalues --- 0.18511 0.18684 0.18920 0.19023 0.20633 Eigenvalues --- 0.20942 0.21972 0.22109 0.22143 0.22166 Eigenvalues --- 0.22662 0.23364 0.23435 0.23471 0.23589 Eigenvalues --- 0.23782 0.23959 0.24516 0.24879 0.24927 Eigenvalues --- 0.25030 0.25092 0.25255 0.26434 0.27051 Eigenvalues --- 0.27648 0.28161 0.28206 0.28243 0.28297 Eigenvalues --- 0.28312 0.28361 0.28361 0.28388 0.28425 Eigenvalues --- 0.28453 0.28456 0.28480 0.28497 0.28580 Eigenvalues --- 0.28689 0.29010 0.29256 0.29562 0.29619 Eigenvalues --- 0.29771 0.30004 0.30194 0.30630 0.30797 Eigenvalues --- 0.31807 0.32759 0.33521 0.33548 0.33755 Eigenvalues --- 0.33759 0.33779 0.33787 0.33797 0.33801 Eigenvalues --- 0.33807 0.33813 0.33821 0.33824 0.33824 Eigenvalues --- 0.33827 0.33830 0.33832 0.33839 0.33848 Eigenvalues --- 0.33850 0.33851 0.33852 0.33865 0.33867 Eigenvalues --- 0.33879 0.33883 0.33891 0.33899 0.33900 Eigenvalues --- 0.33916 0.33926 0.33929 0.33934 0.33936 Eigenvalues --- 0.33944 0.33950 0.33955 0.33980 0.34014 Eigenvalues --- 0.34038 0.34045 0.34076 0.34098 0.34133 Eigenvalues --- 0.34164 0.34166 0.34206 0.34208 0.34241 Eigenvalues --- 0.34276 0.34350 0.34400 0.34600 0.34677 Eigenvalues --- 0.34799 0.34872 0.34910 0.34928 0.34939 Eigenvalues --- 0.34943 0.34947 0.34985 0.34996 0.35037 Eigenvalues --- 0.35051 0.35077 0.35119 0.35215 0.35926 Eigenvalues --- 0.36477 0.38533 0.39412 0.40052 0.40372 Eigenvalues --- 0.40960 0.41532 0.41917 0.42475 0.43306 Eigenvalues --- 0.43361 0.43808 0.44444 0.45209 0.45374 Eigenvalues --- 0.45408 0.45456 0.45528 0.45619 0.45787 Eigenvalues --- 0.46421 0.46645 0.46717 0.46814 0.46920 Eigenvalues --- 0.50346 0.55563 0.67848 0.79686 0.99742 Eigenvalues --- 2.29667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.95455273D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.08D-05 SmlDif= 1.00D-05 RMS Error= 0.1624189274D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.76598 0.14116 0.09362 -0.00122 0.00047 Iteration 1 RMS(Cart)= 0.00642506 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 3.35D-02 DCOld= 1.00D+10 DXMaxT= 1.34D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68290 0.00024 0.00001 0.00053 0.00054 2.68344 R2 2.67900 0.00016 -0.00002 0.00047 0.00046 2.67946 R3 3.73387 0.00039 -0.00017 0.00347 0.00329 3.73716 R4 2.65053 -0.00003 -0.00002 0.00014 0.00013 2.65066 R5 2.88441 0.00005 0.00002 -0.00002 0.00000 2.88441 R6 2.05679 0.00001 0.00001 -0.00005 -0.00004 2.05675 R7 2.63082 -0.00003 0.00001 -0.00016 -0.00016 2.63066 R8 2.05795 0.00000 0.00000 0.00002 0.00002 2.05797 R9 2.63132 -0.00001 -0.00002 -0.00004 -0.00005 2.63127 R10 2.05689 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R11 2.64882 -0.00005 0.00003 -0.00012 -0.00009 2.64873 R12 2.87989 0.00001 0.00001 -0.00012 -0.00011 2.87979 R13 2.07057 -0.00002 -0.00003 0.00004 0.00001 2.07058 R14 2.91088 0.00004 -0.00003 0.00019 0.00017 2.91105 R15 2.91069 0.00000 0.00004 -0.00017 -0.00014 2.91055 R16 2.06999 -0.00005 0.00001 -0.00026 -0.00025 2.06974 R17 2.07700 0.00000 0.00000 -0.00001 0.00000 2.07699 R18 2.07577 0.00001 -0.00001 0.00003 0.00002 2.07579 R19 2.07434 -0.00001 0.00001 -0.00004 -0.00003 2.07431 R20 2.07619 0.00001 0.00000 -0.00002 -0.00002 2.07617 R21 2.07554 0.00000 0.00000 0.00002 0.00001 2.07555 R22 2.06997 -0.00001 -0.00001 -0.00006 -0.00007 2.06990 R23 2.91223 -0.00001 -0.00001 0.00002 0.00001 2.91224 R24 2.91123 -0.00002 0.00000 -0.00006 -0.00006 2.91118 R25 2.07128 -0.00004 -0.00001 0.00004 0.00003 2.07131 R26 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 R27 2.07508 0.00001 0.00000 -0.00003 -0.00003 2.07505 R28 2.07439 -0.00001 0.00000 -0.00003 -0.00002 2.07437 R29 2.07622 0.00000 0.00000 -0.00001 0.00000 2.07622 R30 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 R31 2.67985 0.00013 0.00005 -0.00021 -0.00016 2.67968 R32 2.68243 0.00008 0.00000 0.00012 0.00012 2.68255 R33 3.76057 0.00021 0.00008 0.00049 0.00058 3.76115 R34 2.65077 -0.00007 0.00002 0.00001 0.00003 2.65080 R35 2.88519 0.00007 0.00005 -0.00002 0.00002 2.88521 R36 2.05618 0.00002 0.00000 -0.00005 -0.00006 2.05613 R37 2.62898 -0.00004 -0.00001 -0.00003 -0.00004 2.62894 R38 2.05775 -0.00001 0.00000 0.00000 0.00000 2.05775 R39 2.62910 0.00003 -0.00003 0.00008 0.00004 2.62914 R40 2.05648 0.00001 0.00001 -0.00011 -0.00009 2.05638 R41 2.65077 -0.00003 -0.00001 0.00015 0.00014 2.65091 R42 2.88219 -0.00016 -0.00005 0.00034 0.00029 2.88248 R43 2.07005 -0.00001 -0.00003 0.00020 0.00017 2.07022 R44 2.91470 -0.00003 0.00002 -0.00010 -0.00008 2.91462 R45 2.91524 -0.00001 0.00001 0.00014 0.00015 2.91539 R46 2.07126 0.00005 -0.00001 0.00019 0.00019 2.07144 R47 2.07550 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-0.00072 -0.00020 -3.09630 D231 -3.13229 -0.00001 0.00009 -0.00023 -0.00015 -3.13244 D232 0.00654 -0.00002 0.00025 -0.00030 -0.00005 0.00649 D233 -2.56544 0.00003 0.00010 0.00286 0.00296 -2.56247 D234 -0.51557 0.00001 0.00007 0.00303 0.00310 -0.51247 D235 1.69448 0.00004 0.00015 0.00322 0.00336 1.69784 D236 0.61629 -0.00004 0.00038 0.00242 0.00279 0.61908 D237 2.66616 -0.00006 0.00034 0.00259 0.00292 2.66908 D238 -1.40699 -0.00002 0.00042 0.00277 0.00319 -1.40379 D239 -0.03945 0.00003 -0.00027 0.00007 -0.00020 -0.03965 D240 -3.13639 -0.00003 -0.00016 -0.00036 -0.00052 -3.13691 D241 3.06179 0.00010 -0.00054 0.00053 -0.00001 3.06178 D242 -0.03515 0.00004 -0.00043 0.00009 -0.00034 -0.03548 D243 -3.13034 -0.00001 -0.00010 -0.00010 -0.00020 -3.13054 D244 0.01876 -0.00001 -0.00001 -0.00006 -0.00008 0.01868 D245 0.00849 -0.00001 0.00007 -0.00016 -0.00010 0.00839 D246 -3.12559 -0.00001 0.00015 -0.00013 0.00002 -3.12557 D247 3.13002 0.00000 -0.00009 -0.00012 -0.00021 3.12981 D248 -0.01094 0.00002 -0.00021 0.00066 0.00046 -0.01048 D249 -0.00405 0.00000 -0.00001 -0.00008 -0.00009 -0.00414 D250 3.13818 0.00001 -0.00012 0.00070 0.00058 3.13876 D251 3.11708 -0.00006 0.00001 -0.00115 -0.00114 3.11594 D252 -0.02189 0.00000 0.00018 -0.00087 -0.00069 -0.02258 D253 -0.02388 -0.00004 -0.00010 -0.00038 -0.00048 -0.02436 D254 3.12034 0.00002 0.00007 -0.00010 -0.00004 3.12030 D255 -3.06792 0.00006 0.00088 -0.00103 -0.00016 -3.06807 D256 1.15219 0.00004 0.00094 -0.00138 -0.00044 1.15176 D257 -1.02822 0.00004 0.00088 -0.00123 -0.00035 -1.02857 D258 0.07090 0.00000 0.00069 -0.00133 -0.00063 0.07027 D259 -1.99218 -0.00002 0.00076 -0.00167 -0.00091 -1.99309 D260 2.11059 -0.00002 0.00070 -0.00153 -0.00083 2.10977 D261 0.04688 -0.00002 0.00006 0.00050 0.00056 0.04744 D262 -3.13537 0.00000 -0.00004 0.00083 0.00080 -3.13458 D263 -3.09187 0.00004 0.00024 0.00080 0.00104 -3.09083 D264 0.00906 0.00006 0.00015 0.00113 0.00128 0.01034 D265 1.03713 0.00004 0.00006 -0.00017 -0.00011 1.03702 D266 -1.06926 0.00004 0.00005 -0.00024 -0.00019 -1.06945 D267 3.13008 0.00003 0.00003 -0.00014 -0.00012 3.12997 D268 -1.04043 -0.00002 0.00003 -0.00037 -0.00034 -1.04076 D269 3.13637 -0.00002 0.00002 -0.00044 -0.00042 3.13595 D270 1.05253 -0.00003 0.00000 -0.00034 -0.00034 1.05219 D271 -3.06479 -0.00002 0.00006 -0.00031 -0.00025 -3.06504 D272 1.11201 -0.00002 0.00005 -0.00038 -0.00033 1.11168 D273 -0.97183 -0.00003 0.00003 -0.00029 -0.00026 -0.97209 D274 -0.98391 0.00000 -0.00007 -0.00032 -0.00039 -0.98430 D275 -3.07957 0.00000 -0.00011 -0.00014 -0.00025 -3.07982 D276 1.11709 0.00000 -0.00013 -0.00010 -0.00023 1.11685 D277 1.08049 0.00000 -0.00004 -0.00045 -0.00049 1.08001 D278 -1.01518 0.00001 -0.00007 -0.00027 -0.00034 -1.01551 D279 -3.10170 0.00000 -0.00009 -0.00023 -0.00032 -3.10202 D280 3.11498 -0.00001 -0.00013 -0.00029 -0.00042 3.11456 D281 1.01931 -0.00001 -0.00016 -0.00011 -0.00027 1.01904 D282 -1.06721 -0.00001 -0.00019 -0.00008 -0.00026 -1.06747 D283 -0.89340 0.00002 0.00044 -0.00057 -0.00012 -0.89353 D284 -2.98919 0.00002 0.00043 -0.00048 -0.00004 -2.98924 D285 1.22166 0.00003 0.00054 -0.00079 -0.00025 1.22141 D286 1.16626 0.00000 0.00047 -0.00070 -0.00023 1.16603 D287 -0.92953 0.00000 0.00046 -0.00061 -0.00015 -0.92968 D288 -3.00186 0.00001 0.00057 -0.00092 -0.00036 -3.00222 D289 -3.10060 0.00000 0.00040 -0.00072 -0.00032 -3.10092 D290 1.08679 0.00000 0.00039 -0.00063 -0.00024 1.08655 D291 -0.98554 0.00001 0.00050 -0.00094 -0.00044 -0.98599 D292 0.98545 -0.00006 -0.00027 0.00029 0.00001 0.98546 D293 -1.10944 -0.00003 -0.00021 0.00018 -0.00003 -1.10947 D294 3.08406 -0.00006 -0.00026 0.00039 0.00014 3.08420 D295 -1.03687 -0.00001 -0.00020 0.00070 0.00050 -1.03637 D296 -3.13176 0.00001 -0.00013 0.00059 0.00046 -3.13130 D297 1.06174 -0.00001 -0.00018 0.00080 0.00062 1.06236 D298 -3.04126 0.00002 -0.00002 0.00043 0.00041 -3.04086 D299 1.14703 0.00004 0.00005 0.00032 0.00036 1.14740 D300 -0.94265 0.00002 -0.00001 0.00053 0.00053 -0.94212 D301 -3.04493 -0.00002 -0.00045 0.00139 0.00094 -3.04400 D302 -0.18055 0.00017 0.00076 -0.00605 -0.00528 -0.18584 D303 -2.09092 0.00035 0.00004 0.00055 0.00059 -2.09032 D304 1.09372 0.00030 0.00015 0.00015 0.00030 1.09402 D305 -0.45094 0.00028 -0.00065 0.00163 0.00097 -0.44997 D306 2.73370 0.00023 -0.00055 0.00123 0.00068 2.73438 D307 -2.64651 0.00016 -0.00067 0.00423 0.00357 -2.64295 D308 1.91727 0.00029 -0.00011 0.00307 0.00296 1.92024 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.033538 0.001800 NO RMS Displacement 0.006422 0.001200 NO Predicted change in Energy=-8.612717D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 06:13:39 2017, MaxMem= 2147483648 cpu: 6.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.81D-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 6 0 -3.636122 -0.374944 -1.085890 2 6 0 -3.936602 -1.751088 -1.265838 3 6 0 -5.198356 -2.101419 -1.768554 4 1 0 -5.434772 -3.153790 -1.914163 5 6 0 -6.155650 -1.136155 -2.068152 6 1 0 -7.133164 -1.432798 -2.445582 7 6 0 -5.855262 0.210290 -1.879346 8 1 0 -6.602412 0.967959 -2.108236 9 6 0 -4.600639 0.614806 -1.403007 10 6 0 -4.352126 2.107724 -1.224793 11 1 0 -3.289050 2.240372 -0.994919 12 6 0 -5.157940 2.669510 -0.038168 13 1 0 -4.895546 2.154762 0.892304 14 1 0 -6.235853 2.548057 -0.215282 15 1 0 -4.948088 3.740355 0.087805 16 6 0 -4.628945 2.903192 -2.514294 17 1 0 -4.039831 2.509028 -3.352430 18 1 0 -4.363467 3.958761 -2.364786 19 1 0 -5.691020 2.860150 -2.790845 20 6 0 -2.970526 -2.886735 -0.939039 21 1 0 -2.129933 -2.460441 -0.380958 22 6 0 -3.599569 -3.972496 -0.044390 23 1 0 -4.025457 -3.535426 0.866108 24 1 0 -2.831146 -4.702138 0.245356 25 1 0 -4.396381 -4.517611 -0.567554 26 6 0 -2.398245 -3.508420 -2.227150 27 1 0 -1.898842 -2.747540 -2.840844 28 1 0 -3.200980 -3.958812 -2.827048 29 1 0 -1.667870 -4.292823 -1.981831 30 6 0 -2.348740 1.083984 1.360357 31 6 0 -1.880518 2.396177 1.624407 32 6 0 -2.380995 3.072156 2.747021 33 1 0 -2.040260 4.087050 2.941330 34 6 0 -3.301195 2.479146 3.605468 35 1 0 -3.685382 3.027819 4.464011 36 6 0 -3.712865 1.172167 3.364635 37 1 0 -4.412730 0.692204 4.045797 38 6 0 -3.243102 0.446594 2.259777 39 6 0 -0.873463 3.146606 0.756207 40 1 0 -0.509435 2.468588 -0.023485 41 6 0 0.348822 3.601444 1.579608 42 1 0 0.847122 2.744827 2.048085 43 1 0 0.053655 4.313291 2.362123 44 1 0 1.071060 4.101626 0.923002 45 6 0 -1.527997 4.361078 0.065745 46 1 0 -2.383052 4.063681 -0.551198 47 1 0 -0.797422 4.868878 -0.577663 48 1 0 -1.882135 5.081508 0.815483 49 6 0 -3.740451 -0.988012 2.114125 50 1 0 -3.193536 -1.458825 1.293326 51 6 0 -5.245064 -1.030054 1.781828 52 1 0 -5.469254 -0.481602 0.862546 53 1 0 -5.821884 -0.586012 2.604988 54 1 0 -5.577122 -2.068812 1.653642 55 6 0 -3.456535 -1.821721 3.381601 56 1 0 -2.402951 -1.757273 3.673500 57 1 0 -3.704766 -2.875648 3.195587 58 1 0 -4.069763 -1.477084 4.224533 59 6 0 3.286475 0.560539 -1.153446 60 6 0 3.706823 1.870533 -1.515436 61 6 0 4.758369 2.025910 -2.428186 62 1 0 5.087015 3.024276 -2.706739 63 6 0 5.402587 0.920718 -2.981181 64 1 0 6.228328 1.059175 -3.677685 65 6 0 4.977541 -0.357969 -2.641035 66 1 0 5.471636 -1.223108 -3.080306 67 6 0 3.917691 -0.565048 -1.742270 68 6 0 3.525397 -2.016816 -1.477930 69 1 0 2.655751 -2.028948 -0.819996 70 6 0 4.642626 -2.786684 -0.747644 71 1 0 4.880786 -2.313019 0.209937 72 1 0 5.552853 -2.819599 -1.362223 73 1 0 4.323066 -3.819393 -0.552656 74 6 0 3.126186 -2.743205 -2.779782 75 1 0 2.335237 -2.199268 -3.313171 76 1 0 2.759974 -3.753162 -2.548074 77 1 0 3.984706 -2.840794 -3.456725 78 6 0 1.736738 3.402888 -1.797433 79 1 0 1.040868 2.554262 -1.770468 80 1 0 2.003343 3.594530 -2.845880 81 1 0 1.213350 4.283935 -1.403132 82 6 0 3.006430 3.112234 -0.970274 83 1 0 2.679587 2.884984 0.052647 84 6 0 3.887899 4.369507 -0.888056 85 1 0 4.828053 4.163037 -0.360558 86 1 0 3.348133 5.157231 -0.345658 87 1 0 4.130361 4.763514 -1.884510 88 6 0 2.237045 -2.230492 1.741647 89 6 0 2.970457 -3.074692 2.587149 90 1 0 2.586506 -4.064988 2.819352 91 6 0 4.186269 -2.670733 3.135035 92 1 0 4.746768 -3.344340 3.781529 93 6 0 4.669957 -1.398168 2.855223 94 1 0 5.613808 -1.072128 3.288900 95 6 0 3.966847 -0.513421 2.022015 96 6 0 4.582762 0.871177 1.816765 97 1 0 3.898283 1.473913 1.213726 98 6 0 5.918387 0.791008 1.053068 99 1 0 5.779382 0.331934 0.068535 100 1 0 6.651085 0.198201 1.618273 101 1 0 6.331680 1.798704 0.909625 102 6 0 4.750268 1.614154 3.157647 103 1 0 3.789933 1.691870 3.683984 104 1 0 5.134684 2.627707 2.977897 105 1 0 5.459492 1.094724 3.815911 106 6 0 0.889431 -2.707342 1.224373 107 1 0 0.767647 -2.283925 0.212598 108 6 0 0.740572 -4.228534 1.063323 109 1 0 1.570364 -4.651608 0.482827 110 1 0 -0.200999 -4.446765 0.542526 111 1 0 0.705421 -4.737050 2.036169 112 6 0 -0.247322 -2.138008 2.087180 113 1 0 -0.211829 -1.043030 2.126428 114 1 0 -0.161829 -2.524714 3.111951 115 1 0 -1.223397 -2.431588 1.683378 116 33 0 -1.888699 0.208671 -0.366936 117 33 0 1.832051 0.403291 0.246694 118 6 0 2.749429 -0.942826 1.433414 119 50 0 0.153006 -0.707459 -1.584422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736064 0.0391611 0.0365010 Leave Link 202 at Thu Oct 12 06:13:40 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.6293490439 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= -0.3451431310 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.2842059129 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 06:13:40 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132587 LenP2D= 276306. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.52D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8588217826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 06:19:30 2017, MaxMem= 2147483648 cpu: 2652.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 06:19:30 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001020 -0.000280 -0.000062 Ang= 0.12 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78357345050 Leave Link 401 at Thu Oct 12 06:19:56 2017, MaxMem= 2147483648 cpu: 207.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64709883269 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64709883269 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=5.90D-03 OVMax= 3.02D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -6346.64724990118 Delta-E= -0.000151068491 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64724990118 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-01 0.973D+00 Coeff: 0.270D-01 0.973D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.03D-03 DE=-1.51D-04 OVMax= 1.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 9.65D-01 E= -6346.64723875919 Delta-E= 0.000011141989 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64724990118 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02 0.691D+00 0.308D+00 Coeff: 0.100D-02 0.691D+00 0.308D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=4.51D-04 DE= 1.11D-05 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.64917620126 Delta-E= -0.001937442070 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64917620126 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=4.51D-04 DE=-1.94D-03 OVMax= 2.43D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -6346.64917196225 Delta-E= 0.000004239011 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64917620126 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D+00 0.464D+00 Coeff: 0.536D+00 0.464D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.09D-03 DE= 4.24D-06 OVMax= 3.31D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.69D-06 CP: 1.00D+00 9.82D-01 E= -6346.64916811720 Delta-E= 0.000003845045 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64917620126 IErMin= 1 ErrMin= 4.34D-05 ErrMax= 6.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01 0.518D+00 0.456D+00 Coeff: 0.261D-01 0.518D+00 0.456D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=7.93D-04 DE= 3.85D-06 OVMax= 2.31D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 9.97D-01 5.22D-01 E= -6346.64918362627 Delta-E= -0.000015509069 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64918362627 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 9.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.396D+00 0.367D+00 0.242D+00 Coeff: -0.485D-02 0.396D+00 0.367D+00 0.242D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.90D-04 DE=-1.55D-05 OVMax= 8.41D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.51D-07 CP: 1.00D+00 1.00D+00 5.55D-01 4.88D-01 E= -6346.64918579844 Delta-E= -0.000002172168 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64918579844 IErMin= 5 ErrMin= 5.05D-06 ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.224D+00 0.210D+00 0.180D+00 0.393D+00 Coeff: -0.618D-02 0.224D+00 0.210D+00 0.180D+00 0.393D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=5.91D-05 DE=-2.17D-06 OVMax= 1.78D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.00D+00 5.33D-01 4.20D-01 4.94D-01 E= -6346.64918589065 Delta-E= -0.000000092215 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64918589065 IErMin= 6 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 7.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.962D-01 0.901D-01 0.880D-01 0.268D+00 0.461D+00 Coeff: -0.333D-02 0.962D-01 0.901D-01 0.880D-01 0.268D+00 0.461D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.25D-08 MaxDP=1.05D-05 DE=-9.22D-08 OVMax= 2.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.00D+00 5.32D-01 4.03D-01 4.93D-01 CP: 8.63D-01 E= -6346.64918589652 Delta-E= -0.000000005868 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64918589652 IErMin= 7 ErrMin= 7.76D-07 ErrMax= 7.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 7.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.366D-01 0.342D-01 0.368D-01 0.137D+00 0.347D+00 Coeff-Com: 0.410D+00 Coeff: -0.150D-02 0.366D-01 0.342D-01 0.368D-01 0.137D+00 0.347D+00 Coeff: 0.410D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=6.05D-06 DE=-5.87D-09 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.00D+00 5.32D-01 4.13D-01 5.11D-01 CP: 7.83D-01 6.26D-01 E= -6346.64918590011 Delta-E= -0.000000003593 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64918590011 IErMin= 8 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-03 0.106D-01 0.994D-02 0.120D-01 0.542D-01 0.163D+00 Coeff-Com: 0.271D+00 0.479D+00 Coeff: -0.495D-03 0.106D-01 0.994D-02 0.120D-01 0.542D-01 0.163D+00 Coeff: 0.271D+00 0.479D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.46D-06 DE=-3.59D-09 OVMax= 4.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.48D-09 CP: 1.00D+00 1.00D+00 5.32D-01 4.13D-01 5.16D-01 CP: 7.84D-01 6.38D-01 8.17D-01 E= -6346.64918589905 Delta-E= 0.000000001062 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.64918590011 IErMin= 9 ErrMin= 8.19D-08 ErrMax= 8.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.241D-02 0.228D-02 0.327D-02 0.185D-01 0.662D-01 Coeff-Com: 0.131D+00 0.323D+00 0.453D+00 Coeff: -0.150D-03 0.241D-02 0.228D-02 0.327D-02 0.185D-01 0.662D-01 Coeff: 0.131D+00 0.323D+00 0.453D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=8.40D-07 DE= 1.06D-09 OVMax= 1.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.07D-09 CP: 1.00D+00 1.00D+00 5.33D-01 4.14D-01 5.17D-01 CP: 7.86D-01 6.34D-01 7.99D-01 6.35D-01 E= -6346.64918589966 Delta-E= -0.000000000606 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -6346.64918590011 IErMin=10 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.469D-03 0.447D-03 0.938D-03 0.687D-02 0.280D-01 Coeff-Com: 0.599D-01 0.166D+00 0.312D+00 0.426D+00 Coeff: -0.469D-04 0.469D-03 0.447D-03 0.938D-03 0.687D-02 0.280D-01 Coeff: 0.599D-01 0.166D+00 0.312D+00 0.426D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=2.37D-07 DE=-6.06D-10 OVMax= 6.71D-07 SCF Done: E(RB97D) = -6346.64918590 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0026 KE= 6.329964011211D+03 PE=-3.396442766726D+04 EE= 1.182653026423D+04 Leave Link 502 at Thu Oct 12 06:27:15 2017, MaxMem= 2147483648 cpu: 3319.5 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132587 LenP2D= 276306. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 06:27:23 2017, MaxMem= 2147483648 cpu: 58.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 06:27:23 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 06:28:42 2017, MaxMem= 2147483648 cpu: 559.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.76837051D-01-2.29773180D-01 1.26238201D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096320 -0.000107259 -0.000060767 2 6 -0.000029737 0.000056614 0.000040583 3 6 0.000071050 0.000027214 -0.000016594 4 1 0.000025405 -0.000031582 0.000016193 5 6 -0.000020182 -0.000009521 -0.000020703 6 1 0.000005949 -0.000001322 0.000013959 7 6 0.000021893 0.000007095 0.000023031 8 1 0.000013758 0.000017489 0.000018584 9 6 0.000092837 -0.000020418 -0.000117297 10 6 0.000033288 -0.000023361 0.000062345 11 1 -0.000039881 -0.000019495 0.000003083 12 6 0.000013130 0.000059962 0.000000501 13 1 0.000002113 -0.000028742 0.000023215 14 1 -0.000005606 0.000000789 -0.000006556 15 1 -0.000001721 0.000005206 -0.000006159 16 6 0.000006141 0.000008760 -0.000030984 17 1 -0.000010360 0.000007410 -0.000009979 18 1 0.000005321 0.000013492 -0.000003525 19 1 -0.000005266 -0.000015696 0.000006873 20 6 -0.000005415 0.000014328 0.000014861 21 1 -0.000036103 -0.000016949 0.000053322 22 6 -0.000013397 0.000012805 0.000012033 23 1 0.000026943 0.000001111 -0.000013471 24 1 0.000000878 -0.000010284 -0.000004677 25 1 -0.000016839 0.000000148 -0.000016135 26 6 0.000019769 0.000009167 -0.000006149 27 1 0.000008981 -0.000003384 0.000014418 28 1 -0.000012063 -0.000004883 0.000015395 29 1 -0.000006137 -0.000010859 -0.000008620 30 6 0.000071682 -0.000248141 0.000105660 31 6 -0.000050061 0.000081208 0.000033173 32 6 0.000010076 0.000027629 -0.000031744 33 1 0.000053705 0.000011781 -0.000007130 34 6 0.000019235 -0.000001169 -0.000016346 35 1 -0.000002180 -0.000005645 -0.000011099 36 6 0.000045837 -0.000109154 -0.000050058 37 1 -0.000039302 -0.000047948 0.000003637 38 6 -0.000090315 -0.000055940 0.000053228 39 6 0.000018347 -0.000016486 -0.000008218 40 1 -0.000021459 0.000073823 0.000031444 41 6 0.000037226 -0.000014753 -0.000047760 42 1 -0.000028366 -0.000014480 -0.000009067 43 1 -0.000019620 0.000012722 0.000036326 44 1 -0.000008987 0.000027152 0.000005704 45 6 0.000032237 0.000012020 0.000009711 46 1 -0.000021968 -0.000033372 -0.000006273 47 1 0.000016093 0.000020484 -0.000028699 48 1 0.000007378 -0.000031401 0.000020832 49 6 0.000007142 0.000006911 -0.000033037 50 1 0.000033209 -0.000002702 -0.000054127 51 6 0.000000043 0.000026571 0.000074383 52 1 -0.000018176 0.000005796 0.000104612 53 1 -0.000006965 -0.000008312 -0.000001350 54 1 -0.000011648 0.000001603 0.000034346 55 6 0.000004425 0.000111728 0.000042286 56 1 -0.000070367 0.000008589 -0.000001027 57 1 -0.000002296 -0.000014288 -0.000022896 58 1 -0.000014841 0.000028074 0.000010894 59 6 -0.000048130 0.000105303 0.000028662 60 6 -0.000022519 -0.000091562 0.000042459 61 6 0.000023826 -0.000011599 -0.000037721 62 1 -0.000007066 -0.000015769 0.000028594 63 6 0.000004204 0.000010503 0.000012622 64 1 -0.000012680 -0.000016102 -0.000012520 65 6 -0.000074225 -0.000071167 0.000017418 66 1 -0.000018306 -0.000038956 -0.000022984 67 6 0.000128478 -0.000085719 0.000045553 68 6 -0.000099975 -0.000022862 -0.000108181 69 1 0.000077512 -0.000030876 -0.000068002 70 6 -0.000008742 -0.000008670 -0.000004145 71 1 -0.000052078 0.000003814 0.000036195 72 1 0.000003525 0.000020681 0.000008727 73 1 -0.000027957 0.000000185 0.000022030 74 6 0.000077179 0.000042133 0.000061883 75 1 0.000013025 -0.000022769 -0.000024916 76 1 -0.000001216 -0.000008177 0.000002460 77 1 0.000050489 0.000011528 -0.000029179 78 6 -0.000009327 0.000004844 -0.000071638 79 1 0.000021089 0.000010883 0.000001759 80 1 -0.000022103 0.000004890 0.000010803 81 1 -0.000034611 0.000037496 -0.000012017 82 6 -0.000020460 -0.000023370 0.000076696 83 1 0.000036346 -0.000009237 0.000030169 84 6 -0.000016810 0.000037415 0.000010886 85 1 -0.000006375 -0.000003883 -0.000017739 86 1 0.000004377 0.000009250 0.000001984 87 1 0.000000753 0.000003307 0.000007672 88 6 0.000033697 0.000055678 -0.000057418 89 6 0.000093404 -0.000065473 -0.000010750 90 1 0.000005720 0.000021782 0.000032262 91 6 -0.000019249 -0.000024545 -0.000021169 92 1 0.000001344 0.000012081 0.000005883 93 6 -0.000072579 0.000051501 0.000033744 94 1 0.000020444 0.000018713 -0.000013789 95 6 0.000116589 -0.000101470 0.000046198 96 6 -0.000074705 -0.000034756 -0.000001933 97 1 -0.000017492 0.000061812 -0.000065453 98 6 0.000013786 0.000028603 0.000025229 99 1 -0.000043435 -0.000021515 -0.000059448 100 1 0.000012636 0.000006863 -0.000028508 101 1 0.000005359 0.000003010 -0.000009823 102 6 0.000009205 -0.000008392 0.000006914 103 1 -0.000008330 -0.000004420 -0.000006727 104 1 0.000001015 0.000008156 0.000001476 105 1 -0.000003449 -0.000021755 -0.000002780 106 6 -0.000082865 -0.000056469 0.000286239 107 1 0.000011529 -0.000028466 -0.000120293 108 6 -0.000001111 0.000069813 -0.000055725 109 1 0.000031813 -0.000000065 -0.000013830 110 1 0.000001652 -0.000010464 0.000003861 111 1 -0.000038052 0.000021236 -0.000007006 112 6 0.000050393 -0.000046397 -0.000077886 113 1 0.000026513 -0.000146587 0.000006008 114 1 0.000015901 -0.000008867 -0.000006944 115 1 0.000007245 0.000061691 0.000063615 116 33 -0.000277606 0.000097960 -0.000259500 117 33 0.000142389 0.000165126 0.000012833 118 6 -0.000074324 0.000126932 0.000030357 119 50 -0.000036813 0.000137028 -0.000007354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286239 RMS 0.000050660 Leave Link 716 at Thu Oct 12 06:28:43 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 0.000691308 RMS 0.000086653 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 = .86653D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 DE= -7.26D-07 DEPred=-8.61D-06 R= 8.43D-02 Trust test= 8.43D-02 RLast= 3.13D-02 DXMaxT set to 6.68D-02 ITU= -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00225 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00231 Eigenvalues --- 0.00233 0.00234 0.00237 0.00247 0.00260 Eigenvalues --- 0.00280 0.00303 0.00357 0.00404 0.00455 Eigenvalues --- 0.00518 0.00651 0.00740 0.00904 0.00987 Eigenvalues --- 0.01148 0.01181 0.01203 0.01259 0.01291 Eigenvalues --- 0.01303 0.01315 0.01362 0.01457 0.01507 Eigenvalues --- 0.01630 0.01774 0.01866 0.01968 0.02008 Eigenvalues --- 0.02093 0.02107 0.02117 0.02123 0.02125 Eigenvalues --- 0.02133 0.02133 0.02138 0.02155 0.02158 Eigenvalues --- 0.02167 0.02170 0.02182 0.02189 0.02197 Eigenvalues --- 0.02205 0.02219 0.02367 0.02477 0.03247 Eigenvalues --- 0.03387 0.03461 0.03615 0.03705 0.03719 Eigenvalues --- 0.03771 0.03853 0.03950 0.04176 0.04467 Eigenvalues --- 0.04800 0.04836 0.04860 0.04865 0.04881 Eigenvalues --- 0.04908 0.04913 0.05002 0.05191 0.05320 Eigenvalues --- 0.05341 0.05366 0.05377 0.05381 0.05397 Eigenvalues --- 0.05405 0.05409 0.05417 0.05425 0.05441 Eigenvalues --- 0.05447 0.05457 0.05465 0.05478 0.05493 Eigenvalues --- 0.05497 0.05527 0.05538 0.05541 0.05554 Eigenvalues --- 0.05555 0.05563 0.05567 0.05572 0.05576 Eigenvalues --- 0.05578 0.05579 0.05598 0.05606 0.05610 Eigenvalues --- 0.05618 0.05625 0.05643 0.05683 0.05690 Eigenvalues --- 0.05814 0.05880 0.06019 0.06296 0.07055 Eigenvalues --- 0.08059 0.08908 0.10368 0.11506 0.12433 Eigenvalues --- 0.13686 0.14194 0.14418 0.14760 0.15096 Eigenvalues --- 0.15458 0.15695 0.15957 0.15980 0.15987 Eigenvalues --- 0.15994 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 0.16000 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 0.16008 Eigenvalues --- 0.16008 0.16017 0.16018 0.16027 0.16039 Eigenvalues --- 0.16043 0.16047 0.16080 0.16093 0.16124 Eigenvalues --- 0.16135 0.16145 0.16235 0.16307 0.16485 Eigenvalues --- 0.16620 0.16909 0.17037 0.17094 0.17450 Eigenvalues --- 0.17716 0.18195 0.18303 0.18372 0.18459 Eigenvalues --- 0.18537 0.18760 0.18876 0.19052 0.20616 Eigenvalues --- 0.21083 0.21952 0.22111 0.22142 0.22158 Eigenvalues --- 0.22679 0.23370 0.23459 0.23497 0.23587 Eigenvalues --- 0.23749 0.24010 0.24535 0.24921 0.25034 Eigenvalues --- 0.25045 0.25096 0.25255 0.26542 0.26858 Eigenvalues --- 0.27767 0.28152 0.28206 0.28236 0.28297 Eigenvalues --- 0.28314 0.28357 0.28370 0.28388 0.28409 Eigenvalues --- 0.28452 0.28461 0.28478 0.28514 0.28633 Eigenvalues --- 0.28683 0.29124 0.29208 0.29549 0.29657 Eigenvalues --- 0.29892 0.29989 0.30354 0.30608 0.30741 Eigenvalues --- 0.31604 0.32922 0.33452 0.33535 0.33757 Eigenvalues --- 0.33767 0.33780 0.33788 0.33797 0.33801 Eigenvalues --- 0.33808 0.33815 0.33823 0.33824 0.33825 Eigenvalues --- 0.33825 0.33831 0.33833 0.33838 0.33849 Eigenvalues --- 0.33851 0.33851 0.33855 0.33866 0.33868 Eigenvalues --- 0.33880 0.33883 0.33892 0.33899 0.33903 Eigenvalues --- 0.33920 0.33929 0.33932 0.33936 0.33937 Eigenvalues --- 0.33943 0.33950 0.33955 0.33990 0.34009 Eigenvalues --- 0.34036 0.34074 0.34087 0.34117 0.34144 Eigenvalues --- 0.34159 0.34183 0.34199 0.34227 0.34250 Eigenvalues --- 0.34308 0.34347 0.34437 0.34611 0.34664 Eigenvalues --- 0.34793 0.34910 0.34926 0.34937 0.34939 Eigenvalues --- 0.34944 0.34947 0.34991 0.34995 0.35039 Eigenvalues --- 0.35049 0.35068 0.35110 0.35209 0.36151 Eigenvalues --- 0.36212 0.38500 0.39399 0.40024 0.40307 Eigenvalues --- 0.40887 0.41591 0.41993 0.42422 0.43281 Eigenvalues --- 0.43434 0.44142 0.44533 0.45210 0.45396 Eigenvalues --- 0.45442 0.45460 0.45535 0.45619 0.45809 Eigenvalues --- 0.46070 0.46637 0.46704 0.46846 0.46890 Eigenvalues --- 0.49716 0.55229 0.73632 0.86074 0.97600 Eigenvalues --- 2.25165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.32152507D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.56D-05 SmlDif= 1.00D-05 RMS Error= 0.1627157587D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.48364 0.45533 0.03225 0.00407 0.02471 Iteration 1 RMS(Cart)= 0.00631957 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 6.68D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68344 -0.00008 -0.00027 -0.00001 -0.00028 2.68316 R2 2.67946 -0.00009 -0.00023 0.00016 -0.00007 2.67938 R3 3.73716 -0.00020 -0.00170 0.00069 -0.00101 3.73615 R4 2.65066 -0.00007 -0.00008 0.00005 -0.00003 2.65062 R5 2.88441 -0.00001 -0.00001 -0.00003 -0.00004 2.88437 R6 2.05675 0.00002 0.00003 0.00000 0.00003 2.05677 R7 2.63066 0.00003 0.00008 -0.00007 0.00002 2.63068 R8 2.05797 -0.00001 -0.00001 0.00000 -0.00001 2.05796 R9 2.63127 0.00003 0.00002 0.00006 0.00008 2.63135 R10 2.05684 0.00000 0.00002 -0.00003 0.00000 2.05684 R11 2.64873 -0.00005 0.00005 -0.00009 -0.00004 2.64869 R12 2.87979 0.00002 0.00005 0.00008 0.00013 2.87992 R13 2.07058 -0.00004 -0.00002 0.00014 0.00012 2.07070 R14 2.91105 0.00002 -0.00010 0.00016 0.00007 2.91112 R15 2.91055 0.00004 0.00008 -0.00007 0.00001 2.91056 R16 2.06974 0.00003 0.00014 -0.00013 0.00000 2.06974 R17 2.07699 0.00001 0.00000 0.00001 0.00001 2.07701 R18 2.07579 0.00000 -0.00001 0.00003 0.00002 2.07581 R19 2.07431 0.00000 0.00002 -0.00003 -0.00001 2.07430 R20 2.07617 0.00001 0.00001 -0.00001 0.00000 2.07617 R21 2.07555 0.00000 -0.00001 0.00001 0.00000 2.07555 R22 2.06990 -0.00001 0.00003 -0.00001 0.00002 2.06992 R23 2.91224 -0.00002 -0.00002 0.00004 0.00003 2.91227 R24 2.91118 0.00000 0.00003 -0.00006 -0.00003 2.91115 R25 2.07131 -0.00002 -0.00002 -0.00003 -0.00004 2.07127 R26 2.07595 0.00001 0.00001 0.00001 0.00001 2.07596 R27 2.07505 0.00002 0.00002 0.00002 0.00004 2.07509 R28 2.07437 -0.00001 0.00001 0.00000 0.00001 2.07438 R29 2.07622 0.00000 0.00000 -0.00002 -0.00002 2.07620 R30 2.07777 0.00000 -0.00001 0.00001 0.00000 2.07777 R31 2.67968 0.00015 0.00013 -0.00010 0.00004 2.67972 R32 2.68255 0.00024 -0.00007 0.00012 0.00005 2.68260 R33 3.76115 0.00015 -0.00023 -0.00002 -0.00025 3.76090 R34 2.65080 -0.00009 -0.00002 -0.00008 -0.00009 2.65071 R35 2.88521 0.00003 0.00001 0.00002 0.00002 2.88523 R36 2.05613 0.00003 0.00003 0.00001 0.00005 2.05617 R37 2.62894 -0.00005 0.00002 -0.00003 -0.00001 2.62893 R38 2.05775 -0.00001 0.00000 -0.00001 -0.00001 2.05774 R39 2.62914 0.00000 -0.00003 0.00010 0.00007 2.62922 R40 2.05638 0.00005 0.00005 -0.00001 0.00004 2.05642 R41 2.65091 -0.00010 -0.00008 0.00000 -0.00008 2.65083 R42 2.88248 -0.00015 -0.00017 -0.00004 -0.00021 2.88227 R43 2.07022 -0.00008 -0.00011 0.00006 -0.00005 2.07016 R44 2.91462 -0.00002 0.00004 -0.00010 -0.00006 2.91456 R45 2.91539 -0.00004 -0.00008 -0.00004 -0.00011 2.91527 R46 2.07144 0.00000 -0.00010 0.00008 -0.00002 2.07143 R47 2.07541 0.00004 0.00005 0.00002 0.00007 2.07548 R48 2.07263 0.00000 0.00007 -0.00002 0.00006 2.07268 R49 2.07025 0.00003 0.00008 0.00003 0.00011 2.07036 R50 2.07489 0.00004 0.00005 0.00002 0.00007 2.07496 R51 2.07572 -0.00001 0.00000 0.00000 0.00000 2.07572 R52 2.06534 0.00006 0.00012 -0.00004 0.00008 2.06541 R53 2.91291 -0.00001 -0.00009 0.00010 0.00001 2.91292 R54 2.91666 -0.00006 -0.00004 -0.00005 -0.00009 2.91657 R55 2.06676 -0.00008 -0.00005 0.00003 -0.00002 2.06674 R56 2.07654 0.00000 0.00002 -0.00002 0.00000 2.07654 R57 2.07501 0.00000 -0.00001 0.00001 0.00000 2.07501 R58 2.06957 -0.00007 -0.00002 -0.00002 -0.00004 2.06953 R59 2.07611 0.00002 0.00002 -0.00001 0.00001 2.07612 R60 2.07471 0.00003 0.00003 -0.00001 0.00002 2.07473 R61 2.68834 -0.00010 0.00003 -0.00021 -0.00018 2.68816 R62 2.68054 0.00019 0.00009 0.00002 0.00010 2.68065 R63 3.82662 -0.00007 -0.00058 -0.00046 -0.00104 3.82558 R64 2.64764 0.00004 0.00002 -0.00002 0.00000 2.64764 R65 2.88428 0.00009 0.00030 -0.00023 0.00007 2.88435 R66 2.05480 -0.00002 -0.00004 0.00005 0.00001 2.05481 R67 2.63362 0.00004 0.00002 0.00001 0.00003 2.63365 R68 2.05810 0.00000 0.00000 0.00000 0.00000 2.05809 R69 2.62625 0.00001 -0.00004 0.00011 0.00007 2.62632 R70 2.05759 0.00003 0.00002 0.00001 0.00002 2.05762 R71 2.65501 -0.00011 -0.00004 -0.00006 -0.00010 2.65490 R72 2.88541 0.00000 -0.00010 0.00007 -0.00003 2.88538 R73 2.06085 -0.00010 -0.00003 0.00003 0.00000 2.06085 R74 2.91178 -0.00004 0.00004 -0.00013 -0.00009 2.91169 R75 2.91645 -0.00005 -0.00007 0.00004 -0.00003 2.91641 R76 2.06840 0.00002 -0.00004 0.00005 0.00001 2.06841 R77 2.07638 0.00000 -0.00001 0.00003 0.00002 2.07640 R78 2.07580 0.00001 0.00000 0.00000 0.00001 2.07580 R79 2.07523 -0.00001 0.00001 -0.00001 0.00000 2.07523 R80 2.07682 0.00001 0.00002 -0.00001 0.00001 2.07682 R81 2.07426 0.00006 0.00007 -0.00002 0.00005 2.07431 R82 2.07451 -0.00002 0.00002 0.00001 0.00003 2.07454 R83 2.07616 -0.00002 -0.00002 0.00001 -0.00001 2.07615 R84 2.07496 0.00004 0.00009 0.00003 0.00011 2.07507 R85 2.91581 0.00008 0.00024 -0.00021 0.00003 2.91585 R86 2.07426 0.00002 0.00009 -0.00007 0.00002 2.07428 R87 2.90581 0.00003 0.00000 0.00006 0.00006 2.90587 R88 2.07420 -0.00001 -0.00001 -0.00001 -0.00001 2.07419 R89 2.07530 0.00000 -0.00005 0.00008 0.00002 2.07533 R90 2.07608 -0.00001 0.00000 -0.00001 0.00000 2.07607 R91 2.64928 0.00012 0.00006 -0.00001 0.00004 2.64933 R92 2.87277 0.00000 -0.00002 0.00002 0.00000 2.87277 R93 2.68290 0.00012 -0.00003 0.00009 0.00006 2.68296 R94 2.05453 -0.00001 0.00000 0.00001 0.00001 2.05454 R95 2.63314 -0.00002 -0.00010 0.00013 0.00003 2.63317 R96 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R97 2.62643 -0.00003 0.00003 -0.00005 -0.00002 2.62641 R98 2.05732 0.00002 0.00000 0.00001 0.00002 2.05733 R99 2.65328 -0.00010 -0.00009 0.00005 -0.00004 2.65324 R100 2.88985 -0.00002 0.00010 -0.00010 -0.00001 2.88985 R101 2.68111 -0.00009 0.00013 -0.00023 -0.00010 2.68101 R102 2.06617 0.00008 0.00024 -0.00011 0.00013 2.06630 R103 2.91138 0.00002 0.00007 -0.00007 0.00000 2.91138 R104 2.91413 -0.00001 -0.00001 -0.00003 -0.00004 2.91409 R105 2.06955 0.00007 0.00000 0.00005 0.00005 2.06961 R106 2.07674 -0.00001 0.00000 -0.00001 -0.00001 2.07674 R107 2.07598 0.00000 0.00000 0.00001 0.00001 2.07600 R108 2.07467 0.00000 0.00001 -0.00001 0.00000 2.07467 R109 2.07644 0.00001 0.00001 0.00000 0.00001 2.07645 R110 2.07536 0.00001 -0.00002 0.00003 0.00001 2.07537 R111 2.08539 0.00010 -0.00013 0.00013 -0.00001 2.08538 R112 2.90436 -0.00007 0.00003 -0.00010 -0.00007 2.90429 R113 2.90354 -0.00014 -0.00016 0.00015 -0.00001 2.90352 R114 2.07399 0.00003 0.00004 -0.00004 0.00000 2.07399 R115 2.07475 0.00000 -0.00001 0.00003 0.00002 2.07477 R116 2.07548 -0.00001 0.00003 -0.00004 -0.00002 2.07546 R117 2.07162 -0.00015 -0.00006 -0.00009 -0.00014 2.07148 R118 2.07613 0.00000 0.00003 -0.00002 0.00000 2.07613 R119 2.07179 -0.00005 -0.00002 0.00001 -0.00002 2.07177 R120 4.81421 0.00002 -0.00024 0.00005 -0.00019 4.81402 R121 3.80859 0.00003 -0.00039 0.00006 -0.00033 3.80826 R122 5.14267 0.00009 -0.00056 -0.00059 -0.00115 5.14153 A1 2.09924 0.00006 0.00049 -0.00021 0.00028 2.09952 A2 2.11652 0.00013 -0.00007 -0.00008 -0.00015 2.11637 A3 2.06732 -0.00018 -0.00043 0.00032 -0.00011 2.06720 A4 2.06895 -0.00002 -0.00023 0.00015 -0.00009 2.06887 A5 2.16515 0.00010 -0.00020 0.00022 0.00003 2.16518 A6 2.04907 -0.00007 0.00043 -0.00037 0.00006 2.04913 A7 2.07698 -0.00004 0.00001 -0.00009 -0.00009 2.07689 A8 2.12062 0.00001 -0.00004 -0.00001 -0.00005 2.12056 A9 2.08551 0.00003 0.00004 0.00010 0.00014 2.08564 A10 2.09782 0.00001 -0.00010 0.00009 -0.00001 2.09781 A11 2.08630 -0.00002 0.00010 -0.00006 0.00004 2.08634 A12 2.09906 0.00001 0.00001 -0.00003 -0.00003 2.09903 A13 2.09039 0.00004 0.00010 -0.00009 0.00001 2.09040 A14 2.11561 -0.00002 -0.00006 0.00004 -0.00002 2.11559 A15 2.07717 -0.00002 -0.00004 0.00005 0.00000 2.07718 A16 2.07538 0.00000 -0.00027 0.00009 -0.00018 2.07520 A17 2.14928 -0.00005 0.00018 -0.00024 -0.00006 2.14921 A18 2.05832 0.00005 0.00008 0.00015 0.00023 2.05855 A19 1.87691 -0.00002 0.00009 -0.00013 -0.00003 1.87687 A20 1.94126 0.00005 0.00022 -0.00045 -0.00022 1.94104 A21 1.95924 -0.00002 -0.00045 0.00080 0.00036 1.95960 A22 1.87734 -0.00001 -0.00047 0.00058 0.00011 1.87745 A23 1.86241 0.00002 0.00002 -0.00005 -0.00003 1.86238 A24 1.94181 -0.00002 0.00054 -0.00072 -0.00017 1.94163 A25 1.93659 -0.00001 -0.00032 0.00034 0.00002 1.93661 A26 1.92686 -0.00001 0.00044 -0.00060 -0.00016 1.92670 A27 1.92189 0.00000 -0.00008 0.00018 0.00010 1.92199 A28 1.89644 0.00000 -0.00003 -0.00001 -0.00003 1.89641 A29 1.89122 0.00001 0.00003 0.00003 0.00005 1.89127 A30 1.88974 0.00000 -0.00004 0.00006 0.00002 1.88976 A31 1.93623 0.00002 -0.00022 0.00036 0.00014 1.93637 A32 1.91649 0.00001 0.00021 -0.00028 -0.00007 1.91642 A33 1.94375 -0.00003 -0.00014 0.00016 0.00003 1.94377 A34 1.89571 -0.00001 0.00000 0.00000 0.00000 1.89571 A35 1.88877 0.00000 -0.00004 0.00004 0.00000 1.88877 A36 1.88134 0.00001 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-0.00007 0.00311 -0.00140 0.00171 -0.18413 D303 -2.09032 0.00009 -0.00019 0.00241 0.00222 -2.08810 D304 1.09402 -0.00005 -0.00002 -0.00125 -0.00127 1.09275 D305 -0.44997 -0.00002 -0.00059 0.00359 0.00299 -0.44698 D306 2.73438 -0.00016 -0.00043 -0.00008 -0.00050 2.73387 D307 -2.64295 -0.00026 -0.00215 -0.00168 -0.00382 -2.64677 D308 1.92024 0.00041 -0.00169 -0.00184 -0.00352 1.91671 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.034932 0.001800 NO RMS Displacement 0.006320 0.001200 NO Predicted change in Energy=-8.616956D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 06:28:44 2017, MaxMem= 2147483648 cpu: 13.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.01D-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 6 0 -3.636257 -0.374809 -1.085573 2 6 0 -3.936649 -1.751163 -1.262885 3 6 0 -5.197435 -2.102271 -1.767433 4 1 0 -5.433756 -3.154938 -1.911154 5 6 0 -6.153871 -1.137373 -2.070967 6 1 0 -7.130764 -1.434564 -2.449560 7 6 0 -5.853424 0.209457 -1.884699 8 1 0 -6.599900 0.966827 -2.116748 9 6 0 -4.599541 0.614675 -1.407066 10 6 0 -4.350636 2.107911 -1.231476 11 1 0 -3.287616 2.240602 -1.001074 12 6 0 -5.157246 2.671901 -0.046391 13 1 0 -4.896313 2.158104 0.885018 14 1 0 -6.235044 2.550968 -0.224603 15 1 0 -4.946771 3.742767 0.078457 16 6 0 -4.626314 2.901540 -2.522362 17 1 0 -4.037408 2.505540 -3.359770 18 1 0 -4.359872 3.957088 -2.374414 19 1 0 -5.688366 2.859189 -2.799109 20 6 0 -2.971325 -2.886241 -0.932016 21 1 0 -2.132203 -2.459189 -0.372282 22 6 0 -3.602880 -3.970855 -0.037722 23 1 0 -4.030402 -3.532782 0.871500 24 1 0 -2.835524 -4.700736 0.254264 25 1 0 -4.398926 -4.515864 -0.562205 26 6 0 -2.395608 -3.509684 -2.217724 27 1 0 -1.893867 -2.749763 -2.830712 28 1 0 -3.196844 -3.960218 -2.819502 29 1 0 -1.666490 -4.294306 -1.969381 30 6 0 -2.348156 1.085534 1.360615 31 6 0 -1.877127 2.396928 1.623743 32 6 0 -2.375604 3.074625 2.746150 33 1 0 -2.032374 4.088843 2.939734 34 6 0 -3.296738 2.484028 3.605250 35 1 0 -3.679415 3.033984 4.463638 36 6 0 -3.711640 1.177911 3.365060 37 1 0 -4.412732 0.700005 4.046442 38 6 0 -3.244031 0.450732 2.260398 39 6 0 -0.869364 3.145034 0.754337 40 1 0 -0.505530 2.465552 -0.024132 41 6 0 0.352911 3.600915 1.577115 42 1 0 0.851393 2.744881 2.046444 43 1 0 0.057613 4.313475 2.358981 44 1 0 1.075021 4.100565 0.919914 45 6 0 -1.523312 4.358299 0.061339 46 1 0 -2.378882 4.059730 -0.554424 47 1 0 -0.792727 4.864197 -0.583617 48 1 0 -1.876722 5.080609 0.809609 49 6 0 -3.746276 -0.982077 2.115010 50 1 0 -3.201755 -1.454820 1.293674 51 6 0 -5.251464 -1.018463 1.784633 52 1 0 -5.474819 -0.469044 0.865736 53 1 0 -5.825483 -0.572271 2.608588 54 1 0 -5.587676 -2.055938 1.656896 55 6 0 -3.464450 -1.816570 3.382379 56 1 0 -2.410614 -1.755271 3.673974 57 1 0 -3.715895 -2.869746 3.196388 58 1 0 -4.076414 -1.470112 4.225499 59 6 0 3.287774 0.556397 -1.152777 60 6 0 3.712369 1.865110 -1.514067 61 6 0 4.766111 2.017378 -2.424808 62 1 0 5.097964 3.014832 -2.702848 63 6 0 5.408751 0.910281 -2.975860 64 1 0 6.236318 1.046308 -3.670668 65 6 0 4.979990 -0.367231 -2.635804 66 1 0 5.472846 -1.233870 -3.073537 67 6 0 3.917584 -0.571177 -1.739432 68 6 0 3.520889 -2.021824 -1.475585 69 1 0 2.645769 -2.031495 -0.824904 70 6 0 4.630936 -2.791795 -0.734635 71 1 0 4.860921 -2.317262 0.224519 72 1 0 5.546560 -2.826062 -1.341086 73 1 0 4.308847 -3.824033 -0.541309 74 6 0 3.131639 -2.750101 -2.779375 75 1 0 2.345967 -2.206062 -3.320401 76 1 0 2.762070 -3.759109 -2.548852 77 1 0 3.995709 -2.850160 -3.448898 78 6 0 1.748516 3.405175 -1.799569 79 1 0 1.049841 2.558749 -1.775483 80 1 0 2.018293 3.597359 -2.847100 81 1 0 1.227068 4.287466 -1.405312 82 6 0 3.015065 3.108881 -0.969563 83 1 0 2.684718 2.881674 0.052253 84 6 0 3.901340 4.362546 -0.883417 85 1 0 4.839303 4.151484 -0.353855 86 1 0 3.363457 5.151760 -0.341288 87 1 0 4.147975 4.756952 -1.878687 88 6 0 2.232469 -2.228729 1.742719 89 6 0 2.966029 -3.072946 2.588111 90 1 0 2.582020 -4.063195 2.820446 91 6 0 4.181921 -2.669067 3.135917 92 1 0 4.742425 -3.342733 3.782342 93 6 0 4.665861 -1.396677 2.855802 94 1 0 5.610007 -1.070808 3.288986 95 6 0 3.962829 -0.512045 2.022445 96 6 0 4.579380 0.872030 1.815614 97 1 0 3.893100 1.475945 1.215688 98 6 0 5.911692 0.790877 1.046255 99 1 0 5.767925 0.332499 0.062050 100 1 0 6.646164 0.196934 1.607949 101 1 0 6.325498 1.798197 0.901595 102 6 0 4.753219 1.613824 3.156322 103 1 0 3.795069 1.692574 3.686470 104 1 0 5.138425 2.626939 2.975769 105 1 0 5.464262 1.092847 3.811406 106 6 0 0.885242 -2.706149 1.224968 107 1 0 0.761464 -2.278840 0.215077 108 6 0 0.739604 -4.226930 1.057551 109 1 0 1.570059 -4.645638 0.474843 110 1 0 -0.201756 -4.445070 0.536315 111 1 0 0.706114 -4.739588 2.028269 112 6 0 -0.251850 -2.143322 2.091580 113 1 0 -0.218678 -1.048542 2.135914 114 1 0 -0.164401 -2.534595 3.114453 115 1 0 -1.227750 -2.437106 1.687526 116 33 0 -1.889720 0.209753 -0.366713 117 33 0 1.830935 0.404209 0.244612 118 6 0 2.744949 -0.941031 1.434621 119 50 0 0.151364 -0.705065 -1.586015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736315 0.0391613 0.0365042 Leave Link 202 at Thu Oct 12 06:28:45 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9462.3478708210 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= -0.3452096029 Hartrees. Nuclear repulsion after empirical dispersion term = 9462.0026612181 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 06:28:45 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132594 LenP2D= 276305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8580197580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 06:34:35 2017, MaxMem= 2147483648 cpu: 2753.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 06:34:35 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000459 0.000208 0.000412 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78352678156 Leave Link 401 at Thu Oct 12 06:35:02 2017, MaxMem= 2147483648 cpu: 208.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64706037783 DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64706037783 IErMin= 1 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=6.33D-03 OVMax= 2.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -6346.64721980910 Delta-E= -0.000159431267 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64721980910 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01 0.974D+00 Coeff: 0.258D-01 0.974D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.01D-03 DE=-1.59D-04 OVMax= 2.57D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 9.76D-01 E= -6346.64720236728 Delta-E= 0.000017441826 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64721980910 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.725D+00 0.275D+00 Coeff: -0.433D-03 0.725D+00 0.275D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=8.56D-04 DE= 1.74D-05 OVMax= 2.22D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.64918068882 Delta-E= -0.001978321541 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64918068882 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 4.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=8.56D-04 DE=-1.98D-03 OVMax= 3.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -6346.64916646489 Delta-E= 0.000014223924 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64918068882 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.618D+00 0.382D+00 Coeff: 0.618D+00 0.382D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=1.95D-03 DE= 1.42D-05 OVMax= 5.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.06D-06 CP: 1.00D+00 9.63D-01 E= -6346.64916575916 Delta-E= 0.000000705735 Rises=F Damp=F DIIS: error= 8.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.64918068882 IErMin= 1 ErrMin= 4.32D-05 ErrMax= 8.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01 0.493D+00 0.481D+00 Coeff: 0.261D-01 0.493D+00 0.481D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.07D-03 DE= 7.06D-07 OVMax= 2.93D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 9.99D-01 4.95D-01 E= -6346.64918946551 Delta-E= -0.000023706352 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64918946551 IErMin= 4 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.348D+00 0.355D+00 0.301D+00 Coeff: -0.444D-02 0.348D+00 0.355D+00 0.301D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=1.08D-04 DE=-2.37D-05 OVMax= 3.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 9.99D-01 5.20D-01 5.23D-01 E= -6346.64919058420 Delta-E= -0.000001118691 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919058420 IErMin= 5 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.197D+00 0.202D+00 0.214D+00 0.393D+00 Coeff: -0.625D-02 0.197D+00 0.202D+00 0.214D+00 0.393D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.29D-05 DE=-1.12D-06 OVMax= 8.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.00D+00 5.16D-01 4.85D-01 6.13D-01 E= -6346.64919064960 Delta-E= -0.000000065398 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919064960 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-09 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.795D-01 0.819D-01 0.956D-01 0.264D+00 0.482D+00 Coeff: -0.312D-02 0.795D-01 0.819D-01 0.956D-01 0.264D+00 0.482D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=1.81D-05 DE=-6.54D-08 OVMax= 2.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.00D+00 5.16D-01 4.70D-01 6.24D-01 CP: 6.76D-01 E= -6346.64919065530 Delta-E= -0.000000005699 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919065530 IErMin= 7 ErrMin= 9.72D-07 ErrMax= 9.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 6.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.316D-01 0.325D-01 0.408D-01 0.140D+00 0.357D+00 Coeff-Com: 0.400D+00 Coeff: -0.139D-02 0.316D-01 0.325D-01 0.408D-01 0.140D+00 0.357D+00 Coeff: 0.400D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.57D-08 MaxDP=3.18D-06 DE=-5.70D-09 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 1.00D+00 5.16D-01 4.78D-01 6.25D-01 CP: 6.21D-01 7.90D-01 E= -6346.64919065676 Delta-E= -0.000000001461 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64919065676 IErMin= 8 ErrMin= 3.24D-07 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-03 0.931D-02 0.951D-02 0.134D-01 0.559D-01 0.173D+00 Coeff-Com: 0.294D+00 0.445D+00 Coeff: -0.485D-03 0.931D-02 0.951D-02 0.134D-01 0.559D-01 0.173D+00 Coeff: 0.294D+00 0.445D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.47D-06 DE=-1.46D-09 OVMax= 3.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 1.00D+00 5.16D-01 4.76D-01 6.27D-01 CP: 6.53D-01 8.02D-01 6.37D-01 E= -6346.64919065614 Delta-E= 0.000000000622 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.64919065676 IErMin= 9 ErrMin= 7.14D-08 ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.188D-02 0.191D-02 0.337D-02 0.178D-01 0.655D-01 Coeff-Com: 0.139D+00 0.289D+00 0.482D+00 Coeff: -0.133D-03 0.188D-02 0.191D-02 0.337D-02 0.178D-01 0.655D-01 Coeff: 0.139D+00 0.289D+00 0.482D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=5.46D-07 DE= 6.22D-10 OVMax= 1.28D-06 SCF Done: E(RB97D) = -6346.64919066 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 KE= 6.329966326681D+03 PE=-3.396586754945D+04 EE= 1.182724937090D+04 Leave Link 502 at Thu Oct 12 06:41:10 2017, MaxMem= 2147483648 cpu: 2926.6 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132594 LenP2D= 276305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 06:41:14 2017, MaxMem= 2147483648 cpu: 31.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 06:41:14 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 06:42:21 2017, MaxMem= 2147483648 cpu: 531.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.79116259D-01-2.28570457D-01 1.25183573D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082766 -0.000026100 -0.000089469 2 6 -0.000064448 0.000006936 -0.000016809 3 6 0.000037478 0.000016994 0.000006012 4 1 0.000004383 -0.000003922 -0.000000450 5 6 -0.000011055 0.000007724 -0.000021753 6 1 0.000003750 -0.000000904 0.000010403 7 6 0.000007167 0.000002236 -0.000001574 8 1 0.000007021 0.000021047 0.000014101 9 6 0.000035677 -0.000011013 -0.000066185 10 6 0.000019997 -0.000035851 0.000063307 11 1 -0.000067849 -0.000049227 -0.000000430 12 6 0.000020698 0.000052317 -0.000006339 13 1 0.000026446 -0.000036307 0.000057266 14 1 -0.000002528 -0.000000822 0.000002620 15 1 -0.000001732 -0.000000034 -0.000006425 16 6 0.000001063 -0.000002451 -0.000025429 17 1 -0.000002728 0.000003472 -0.000007650 18 1 0.000007445 0.000009570 -0.000004410 19 1 -0.000009412 -0.000025289 0.000005899 20 6 -0.000008706 -0.000010375 0.000017756 21 1 -0.000029874 -0.000014213 0.000022444 22 6 0.000006330 -0.000007202 -0.000010795 23 1 -0.000007337 0.000032369 0.000011706 24 1 -0.000004130 -0.000001734 -0.000004220 25 1 0.000003214 -0.000010497 0.000008355 26 6 0.000005348 0.000000847 -0.000004543 27 1 -0.000005011 -0.000013070 0.000001346 28 1 -0.000013752 -0.000000814 0.000012036 29 1 -0.000008136 -0.000001524 -0.000012921 30 6 0.000011600 -0.000194108 0.000053085 31 6 -0.000024313 0.000072999 0.000023590 32 6 0.000011734 0.000029203 -0.000014555 33 1 0.000015823 -0.000005766 0.000000204 34 6 -0.000001437 -0.000014874 -0.000004412 35 1 -0.000002186 -0.000007573 -0.000002013 36 6 0.000047656 -0.000036532 -0.000020893 37 1 -0.000020988 -0.000028701 0.000010527 38 6 -0.000097895 0.000003902 -0.000009293 39 6 0.000049390 0.000011268 0.000007345 40 1 -0.000012390 0.000070945 0.000040105 41 6 0.000045256 0.000014320 -0.000047826 42 1 -0.000031089 -0.000022744 -0.000005163 43 1 0.000018988 0.000012358 0.000007328 44 1 -0.000015065 0.000016771 0.000017411 45 6 0.000000833 0.000032182 -0.000008055 46 1 0.000015173 0.000008905 0.000008806 47 1 0.000010030 0.000000991 -0.000020909 48 1 -0.000004516 -0.000026955 0.000016439 49 6 0.000051170 -0.000000836 -0.000021095 50 1 0.000012410 0.000010154 0.000047807 51 6 0.000019501 -0.000021198 0.000017628 52 1 -0.000000203 0.000010196 0.000019769 53 1 -0.000001971 -0.000015272 -0.000016164 54 1 0.000008594 -0.000026879 0.000016584 55 6 0.000025611 0.000062727 0.000036816 56 1 -0.000041175 -0.000001438 0.000001516 57 1 -0.000001480 -0.000013948 -0.000008240 58 1 -0.000006636 0.000025904 0.000005881 59 6 -0.000035386 0.000099244 0.000004887 60 6 -0.000003391 -0.000083567 -0.000007790 61 6 0.000020476 -0.000001070 -0.000031581 62 1 0.000001822 -0.000023362 0.000010818 63 6 0.000007718 0.000024482 0.000030910 64 1 -0.000010240 -0.000013200 -0.000011069 65 6 -0.000060230 -0.000045470 0.000005837 66 1 0.000009337 -0.000004768 -0.000007583 67 6 0.000012667 -0.000058039 -0.000021257 68 6 -0.000022546 -0.000035686 -0.000159905 69 1 0.000047441 -0.000013689 0.000030049 70 6 0.000039666 0.000007338 0.000054182 71 1 -0.000002637 -0.000054353 -0.000054185 72 1 0.000002306 0.000027468 -0.000022799 73 1 -0.000023732 0.000001815 0.000008416 74 6 -0.000002766 0.000037966 0.000074854 75 1 -0.000013733 0.000006542 0.000000406 76 1 0.000006748 -0.000001600 0.000005089 77 1 0.000011214 -0.000023967 -0.000006525 78 6 -0.000017520 0.000001520 -0.000043038 79 1 0.000012625 0.000015096 0.000004726 80 1 -0.000013716 0.000006208 0.000011183 81 1 -0.000020256 0.000023242 -0.000012674 82 6 -0.000025306 -0.000015503 0.000040056 83 1 0.000014173 0.000032400 0.000005245 84 6 -0.000022662 0.000039090 0.000004983 85 1 0.000000710 -0.000008445 -0.000006320 86 1 0.000000476 0.000000418 -0.000000919 87 1 0.000001055 0.000004451 0.000004104 88 6 0.000058035 0.000110811 -0.000081100 89 6 0.000056942 -0.000031823 0.000043467 90 1 -0.000004906 0.000011895 0.000015886 91 6 -0.000047111 -0.000047845 -0.000033773 92 1 0.000001736 0.000010583 0.000003655 93 6 -0.000058684 0.000077362 0.000027998 94 1 0.000016690 -0.000003390 -0.000024122 95 6 0.000078438 -0.000030304 0.000129786 96 6 -0.000023023 -0.000029437 0.000022172 97 1 -0.000008897 0.000012456 -0.000001085 98 6 0.000046473 -0.000021345 -0.000001020 99 1 0.000043618 0.000018788 0.000063519 100 1 0.000002569 -0.000003942 0.000003939 101 1 -0.000007864 0.000010043 -0.000007257 102 6 0.000018900 0.000021329 -0.000006523 103 1 -0.000006628 -0.000001557 0.000002266 104 1 -0.000001161 0.000003542 0.000005661 105 1 -0.000010217 0.000014040 -0.000004375 106 6 -0.000084883 -0.000048732 0.000227284 107 1 -0.000017087 -0.000028382 -0.000035173 108 6 0.000039406 0.000026309 -0.000041324 109 1 0.000033094 -0.000016309 -0.000023320 110 1 0.000013431 -0.000009641 0.000018773 111 1 -0.000032137 0.000010375 -0.000006475 112 6 0.000043956 -0.000012270 -0.000102695 113 1 0.000032820 -0.000044696 -0.000031860 114 1 0.000004726 -0.000005822 0.000000647 115 1 -0.000021011 0.000044455 0.000053144 116 33 -0.000145738 0.000019449 -0.000180784 117 33 0.000050859 0.000096138 0.000093835 118 6 -0.000055086 -0.000043786 -0.000139138 119 50 -0.000046085 0.000078980 -0.000008181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227284 RMS 0.000038689 Leave Link 716 at Thu Oct 12 06:42:21 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 0.000403417 RMS 0.000053556 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 = .53556D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.76D-06 DEPred=-8.62D-06 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.1235D-01 8.5141D-02 Trust test= 5.52D-01 RLast= 2.84D-02 DXMaxT set to 8.51D-02 ITU= 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00178 0.00226 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00232 Eigenvalues --- 0.00233 0.00234 0.00237 0.00249 0.00257 Eigenvalues --- 0.00285 0.00300 0.00367 0.00404 0.00457 Eigenvalues --- 0.00543 0.00700 0.00738 0.00907 0.00986 Eigenvalues --- 0.01148 0.01181 0.01201 0.01261 0.01290 Eigenvalues --- 0.01301 0.01321 0.01383 0.01465 0.01609 Eigenvalues --- 0.01773 0.01810 0.01955 0.02008 0.02089 Eigenvalues --- 0.02103 0.02109 0.02118 0.02123 0.02127 Eigenvalues --- 0.02133 0.02137 0.02153 0.02158 0.02163 Eigenvalues --- 0.02168 0.02180 0.02187 0.02194 0.02203 Eigenvalues --- 0.02208 0.02216 0.02327 0.02583 0.03259 Eigenvalues --- 0.03412 0.03611 0.03644 0.03709 0.03742 Eigenvalues --- 0.03816 0.03927 0.04039 0.04198 0.04458 Eigenvalues --- 0.04808 0.04836 0.04862 0.04875 0.04884 Eigenvalues --- 0.04910 0.04942 0.05013 0.05315 0.05333 Eigenvalues --- 0.05348 0.05370 0.05372 0.05381 0.05398 Eigenvalues --- 0.05406 0.05411 0.05419 0.05425 0.05440 Eigenvalues --- 0.05448 0.05465 0.05468 0.05478 0.05493 Eigenvalues --- 0.05506 0.05530 0.05538 0.05545 0.05550 Eigenvalues --- 0.05555 0.05565 0.05567 0.05572 0.05575 Eigenvalues --- 0.05578 0.05583 0.05601 0.05605 0.05616 Eigenvalues --- 0.05624 0.05632 0.05670 0.05685 0.05736 Eigenvalues --- 0.05798 0.05870 0.06105 0.06363 0.07341 Eigenvalues --- 0.08139 0.09237 0.10372 0.11535 0.12319 Eigenvalues --- 0.14061 0.14187 0.14542 0.14734 0.15153 Eigenvalues --- 0.15410 0.15732 0.15948 0.15979 0.15986 Eigenvalues --- 0.15994 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 --- 0.16000 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 0.16006 0.16008 Eigenvalues --- 0.16015 0.16016 0.16026 0.16035 0.16040 Eigenvalues --- 0.16047 0.16065 0.16081 0.16098 0.16109 Eigenvalues --- 0.16147 0.16184 0.16239 0.16282 0.16514 Eigenvalues --- 0.16673 0.16933 0.17073 0.17124 0.17466 Eigenvalues --- 0.17839 0.18176 0.18321 0.18361 0.18460 Eigenvalues --- 0.18560 0.18776 0.18870 0.19205 0.20598 Eigenvalues --- 0.21399 0.22019 0.22112 0.22136 0.22153 Eigenvalues --- 0.23120 0.23336 0.23457 0.23542 0.23602 Eigenvalues --- 0.23903 0.24167 0.24496 0.24930 0.25007 Eigenvalues --- 0.25046 0.25240 0.25896 0.26750 0.26875 Eigenvalues --- 0.27883 0.28195 0.28223 0.28268 0.28313 Eigenvalues --- 0.28338 0.28362 0.28385 0.28393 0.28423 Eigenvalues --- 0.28461 0.28464 0.28511 0.28523 0.28675 Eigenvalues --- 0.28688 0.29182 0.29353 0.29553 0.29738 Eigenvalues --- 0.29988 0.30170 0.30434 0.30693 0.31003 Eigenvalues --- 0.31379 0.33015 0.33462 0.33542 0.33744 Eigenvalues --- 0.33759 0.33779 0.33787 0.33797 0.33802 Eigenvalues --- 0.33808 0.33815 0.33823 0.33824 0.33825 Eigenvalues --- 0.33826 0.33831 0.33837 0.33840 0.33844 Eigenvalues --- 0.33851 0.33851 0.33858 0.33865 0.33871 Eigenvalues --- 0.33881 0.33884 0.33897 0.33899 0.33908 Eigenvalues --- 0.33916 0.33930 0.33933 0.33935 0.33937 Eigenvalues --- 0.33946 0.33951 0.33955 0.33994 0.34019 Eigenvalues --- 0.34033 0.34063 0.34086 0.34131 0.34141 Eigenvalues --- 0.34172 0.34186 0.34223 0.34239 0.34248 Eigenvalues --- 0.34331 0.34397 0.34501 0.34637 0.34755 Eigenvalues --- 0.34885 0.34910 0.34928 0.34939 0.34940 Eigenvalues --- 0.34944 0.34983 0.34993 0.35002 0.35037 Eigenvalues --- 0.35062 0.35087 0.35149 0.35256 0.36222 Eigenvalues --- 0.36889 0.39071 0.39362 0.40042 0.40262 Eigenvalues --- 0.40924 0.41588 0.42452 0.42816 0.43316 Eigenvalues --- 0.43454 0.44242 0.44662 0.45229 0.45398 Eigenvalues --- 0.45449 0.45472 0.45534 0.45627 0.45854 Eigenvalues --- 0.46121 0.46646 0.46698 0.46824 0.46906 Eigenvalues --- 0.49865 0.58908 0.73904 0.83525 0.97925 Eigenvalues --- 2.18993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.24477503D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.39D-07 SmlDif= 1.00D-05 RMS Error= 0.1065166943D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58535 0.21510 0.16814 0.01064 0.02077 Iteration 1 RMS(Cart)= 0.00420050 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 2.66D-02 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68316 0.00003 0.00001 -0.00002 -0.00002 2.68315 R2 2.67938 -0.00008 -0.00006 -0.00003 -0.00009 2.67930 R3 3.73615 0.00001 -0.00027 0.00036 0.00010 3.73625 R4 2.65062 0.00000 -0.00002 -0.00001 -0.00003 2.65060 R5 2.88437 -0.00002 0.00002 -0.00004 -0.00002 2.88435 R6 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R7 2.63068 0.00002 0.00003 0.00000 0.00003 2.63071 R8 2.05796 -0.00001 0.00000 -0.00001 -0.00001 2.05795 R9 2.63135 -0.00003 -0.00002 0.00004 0.00002 2.63137 R10 2.05684 0.00001 0.00001 -0.00001 0.00000 2.05684 R11 2.64869 -0.00005 0.00004 -0.00010 -0.00007 2.64862 R12 2.87992 -0.00006 -0.00003 -0.00004 -0.00007 2.87985 R13 2.07070 -0.00007 -0.00005 -0.00002 -0.00007 2.07062 R14 2.91112 0.00002 -0.00007 0.00012 0.00006 2.91118 R15 2.91056 0.00002 0.00003 0.00001 0.00004 2.91060 R16 2.06974 0.00007 0.00005 0.00003 0.00008 2.06982 R17 2.07701 0.00000 0.00000 0.00001 0.00000 2.07701 R18 2.07581 0.00000 -0.00001 0.00002 0.00001 2.07582 R19 2.07430 0.00000 0.00001 -0.00001 0.00000 2.07429 R20 2.07617 0.00001 0.00000 0.00001 0.00002 2.07619 R21 2.07555 0.00001 0.00000 0.00001 0.00001 2.07556 R22 2.06992 -0.00002 0.00001 -0.00001 0.00000 2.06992 R23 2.91227 -0.00001 -0.00002 0.00001 -0.00001 2.91226 R24 2.91115 0.00000 0.00003 -0.00004 -0.00001 2.91113 R25 2.07127 0.00003 0.00001 0.00000 0.00001 2.07128 R26 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R27 2.07509 0.00000 -0.00001 0.00002 0.00001 2.07510 R28 2.07438 -0.00001 0.00000 -0.00001 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0.00096 -3.09603 D231 -3.13266 0.00000 0.00012 -0.00051 -0.00039 -3.13305 D232 0.00645 0.00002 0.00006 0.00019 0.00025 0.00670 D233 -2.56673 0.00001 0.00102 -0.00089 0.00013 -2.56660 D234 -0.51700 -0.00004 0.00110 -0.00122 -0.00012 -0.51713 D235 1.69312 0.00003 0.00113 -0.00110 0.00003 1.69315 D236 0.61415 0.00002 0.00137 -0.00050 0.00087 0.61503 D237 2.66388 -0.00002 0.00145 -0.00083 0.00062 2.66450 D238 -1.40918 0.00005 0.00148 -0.00071 0.00077 -1.40841 D239 -0.03892 -0.00002 -0.00030 0.00011 -0.00019 -0.03911 D240 -3.13979 0.00010 0.00128 -0.00051 0.00077 -3.13902 D241 3.06318 -0.00005 -0.00065 -0.00029 -0.00094 3.06224 D242 -0.03769 0.00008 0.00093 -0.00091 0.00002 -0.03768 D243 -3.13059 -0.00001 0.00004 -0.00032 -0.00027 -3.13086 D244 0.01830 0.00001 0.00017 -0.00019 -0.00002 0.01829 D245 0.00852 0.00001 -0.00002 0.00039 0.00037 0.00889 D246 -3.12577 0.00003 0.00011 0.00052 0.00063 -3.12514 D247 3.13033 -0.00001 -0.00018 0.00039 0.00021 3.13054 D248 -0.01039 -0.00002 -0.00016 -0.00013 -0.00028 -0.01068 D249 -0.00394 0.00001 -0.00005 0.00052 0.00047 -0.00347 D250 3.13852 0.00000 -0.00003 0.00000 -0.00003 3.13849 D251 3.11688 -0.00003 -0.00015 0.00036 0.00021 3.11709 D252 -0.02198 0.00001 -0.00008 0.00042 0.00033 -0.02164 D253 -0.02385 -0.00004 -0.00013 -0.00015 -0.00028 -0.02414 D254 3.12048 0.00000 -0.00006 -0.00010 -0.00016 3.12032 D255 -3.06445 -0.00002 -0.00140 -0.00165 -0.00304 -3.06749 D256 1.15558 -0.00008 -0.00141 -0.00170 -0.00311 1.15246 D257 -1.02481 -0.00002 -0.00141 -0.00164 -0.00305 -1.02786 D258 0.07425 -0.00006 -0.00147 -0.00171 -0.00318 0.07107 D259 -1.98892 -0.00012 -0.00149 -0.00176 -0.00325 -1.99216 D260 2.11388 -0.00007 -0.00149 -0.00170 -0.00318 2.11070 D261 0.04644 0.00001 0.00031 -0.00040 -0.00009 0.04634 D262 -3.13226 -0.00010 -0.00113 0.00019 -0.00095 -3.13321 D263 -3.09219 0.00005 0.00038 -0.00034 0.00004 -3.09215 D264 0.01229 -0.00006 -0.00106 0.00025 -0.00081 0.01149 D265 1.03688 0.00000 0.00006 -0.00091 -0.00084 1.03604 D266 -1.06954 0.00000 0.00006 -0.00088 -0.00082 -1.07036 D267 3.12980 0.00001 0.00007 -0.00093 -0.00086 3.12894 D268 -1.04081 -0.00003 0.00007 -0.00098 -0.00092 -1.04173 D269 3.13595 -0.00002 0.00007 -0.00095 -0.00089 3.13506 D270 1.05211 -0.00002 0.00008 -0.00101 -0.00093 1.05118 D271 -3.06519 0.00000 0.00010 -0.00098 -0.00089 -3.06608 D272 1.11157 0.00000 0.00010 -0.00095 -0.00086 1.11071 D273 -0.97227 0.00001 0.00011 -0.00101 -0.00090 -0.97317 D274 -0.98474 0.00001 0.00024 -0.00045 -0.00020 -0.98494 D275 -3.08028 0.00001 0.00022 -0.00040 -0.00018 -3.08046 D276 1.11640 0.00000 0.00021 -0.00044 -0.00023 1.11617 D277 1.07965 -0.00001 0.00024 -0.00041 -0.00017 1.07948 D278 -1.01589 -0.00001 0.00021 -0.00036 -0.00016 -1.01604 D279 -3.10240 -0.00001 0.00020 -0.00040 -0.00020 -3.10260 D280 3.11415 0.00000 0.00023 -0.00041 -0.00018 3.11397 D281 1.01861 0.00000 0.00021 -0.00036 -0.00016 1.01846 D282 -1.06790 0.00000 0.00020 -0.00040 -0.00020 -1.06810 D283 -0.89285 0.00000 -0.00019 0.00140 0.00121 -0.89164 D284 -2.98857 -0.00001 -0.00020 0.00137 0.00117 -2.98740 D285 1.22203 0.00001 -0.00013 0.00143 0.00130 1.22334 D286 1.16654 0.00000 -0.00009 0.00122 0.00113 1.16767 D287 -0.92918 -0.00001 -0.00011 0.00119 0.00109 -0.92809 D288 -3.00176 0.00001 -0.00003 0.00126 0.00122 -3.00054 D289 -3.10024 0.00001 -0.00015 0.00134 0.00119 -3.09905 D290 1.08723 0.00000 -0.00017 0.00131 0.00115 1.08838 D291 -0.98536 0.00002 -0.00009 0.00138 0.00128 -0.98407 D292 0.98526 -0.00001 0.00006 -0.00009 -0.00003 0.98524 D293 -1.10960 0.00002 0.00006 0.00014 0.00020 -1.10940 D294 3.08405 -0.00001 0.00002 0.00001 0.00002 3.08408 D295 -1.03687 -0.00001 0.00009 -0.00018 -0.00009 -1.03697 D296 -3.13173 0.00001 0.00008 0.00005 0.00013 -3.13160 D297 1.06192 -0.00001 0.00004 -0.00008 -0.00004 1.06188 D298 -3.04124 -0.00001 0.00008 -0.00001 0.00007 -3.04117 D299 1.14708 0.00002 0.00007 0.00022 0.00030 1.14738 D300 -0.94245 -0.00001 0.00004 0.00009 0.00012 -0.94233 D301 -3.04357 -0.00012 -0.00046 0.00092 0.00047 -3.04311 D302 -0.18413 -0.00004 0.00055 -0.00105 -0.00050 -0.18463 D303 -2.08810 0.00020 -0.00102 0.00284 0.00182 -2.08629 D304 1.09275 0.00032 0.00050 0.00223 0.00273 1.09548 D305 -0.44698 -0.00003 -0.00147 0.00325 0.00178 -0.44520 D306 2.73387 0.00010 0.00005 0.00265 0.00270 2.73657 D307 -2.64677 0.00000 0.00074 -0.00158 -0.00084 -2.64760 D308 1.91671 -0.00009 0.00076 -0.00157 -0.00081 1.91591 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.026641 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-3.671212D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 06:42:22 2017, MaxMem= 2147483648 cpu: 10.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.58D-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 6 0 -3.636624 -0.374682 -1.086481 2 6 0 -3.937891 -1.751009 -1.262450 3 6 0 -5.199187 -2.101835 -1.765877 4 1 0 -5.436107 -3.154511 -1.908567 5 6 0 -6.155506 -1.136718 -2.069158 6 1 0 -7.132909 -1.433714 -2.446567 7 6 0 -5.854393 0.210081 -1.883668 8 1 0 -6.600793 0.967715 -2.115109 9 6 0 -4.599856 0.614925 -1.407545 10 6 0 -4.350151 2.107989 -1.231948 11 1 0 -3.286288 2.240162 -1.005357 12 6 0 -5.152121 2.671434 -0.043420 13 1 0 -4.887815 2.156916 0.886690 14 1 0 -6.230603 2.550881 -0.217713 15 1 0 -4.940907 3.742170 0.081333 16 6 0 -4.630434 2.902567 -2.521282 17 1 0 -4.044752 2.507097 -3.361198 18 1 0 -4.363285 3.957982 -2.373590 19 1 0 -5.693525 2.860553 -2.794073 20 6 0 -2.973215 -2.886444 -0.930971 21 1 0 -2.133028 -2.459338 -0.372882 22 6 0 -3.604738 -3.969012 -0.034186 23 1 0 -4.030226 -3.529059 0.875086 24 1 0 -2.837845 -4.699458 0.257599 25 1 0 -4.402311 -4.513761 -0.556622 26 6 0 -2.399800 -3.512526 -2.216417 27 1 0 -1.897671 -2.754208 -2.831058 28 1 0 -3.202407 -3.962740 -2.816610 29 1 0 -1.671567 -4.297884 -1.967814 30 6 0 -2.347295 1.085620 1.359949 31 6 0 -1.876147 2.397135 1.622965 32 6 0 -2.373440 3.074480 2.746082 33 1 0 -2.029857 4.088590 2.939641 34 6 0 -3.293906 2.483725 3.605779 35 1 0 -3.675785 3.033449 4.464664 36 6 0 -3.709138 1.177713 3.365561 37 1 0 -4.409624 0.699622 4.047468 38 6 0 -3.242458 0.450705 2.260437 39 6 0 -0.869482 3.145995 0.752791 40 1 0 -0.507474 2.467688 -0.027478 41 6 0 0.354666 3.599895 1.573853 42 1 0 0.853595 2.742732 2.040662 43 1 0 0.061331 4.311233 2.357587 44 1 0 1.075660 4.100393 0.916078 45 6 0 -1.523963 4.360784 0.062979 46 1 0 -2.381066 4.063785 -0.551403 47 1 0 -0.794369 4.867173 -0.582744 48 1 0 -1.875267 5.082072 0.813214 49 6 0 -3.744322 -0.982269 2.116133 50 1 0 -3.199772 -1.455596 1.295167 51 6 0 -5.249624 -1.019298 1.786381 52 1 0 -5.473565 -0.470502 0.867258 53 1 0 -5.823452 -0.572777 2.610270 54 1 0 -5.585542 -2.056987 1.659526 55 6 0 -3.462303 -1.815339 3.384369 56 1 0 -2.408614 -1.753218 3.676167 57 1 0 -3.713191 -2.868824 3.199303 58 1 0 -4.074636 -1.468357 4.227013 59 6 0 3.288435 0.554477 -1.154262 60 6 0 3.712972 1.862701 -1.517232 61 6 0 4.765949 2.013822 -2.429064 62 1 0 5.097805 3.010917 -2.708335 63 6 0 5.407826 0.906020 -2.979602 64 1 0 6.234654 1.041120 -3.675466 65 6 0 4.979223 -0.371081 -2.637760 66 1 0 5.471604 -1.238262 -3.074979 67 6 0 3.917734 -0.573915 -1.740111 68 6 0 3.521671 -2.024351 -1.474075 69 1 0 2.647513 -2.033513 -0.822148 70 6 0 4.632882 -2.793035 -0.733535 71 1 0 4.863240 -2.317794 0.225147 72 1 0 5.548042 -2.826936 -1.340726 73 1 0 4.311662 -3.825376 -0.539294 74 6 0 3.131048 -2.754495 -2.776340 75 1 0 2.345067 -2.211068 -3.317540 76 1 0 2.761375 -3.763022 -2.543890 77 1 0 3.994501 -2.855939 -3.446469 78 6 0 1.748565 3.402701 -1.801216 79 1 0 1.049994 2.556276 -1.774947 80 1 0 2.016466 3.593782 -2.849419 81 1 0 1.227768 4.285434 -1.407008 82 6 0 3.016547 3.107190 -0.973045 83 1 0 2.687936 2.881224 0.049597 84 6 0 3.903040 4.360913 -0.889557 85 1 0 4.842041 4.150119 -0.361733 86 1 0 3.366287 5.150528 -0.346874 87 1 0 4.147744 4.754685 -1.885550 88 6 0 2.233672 -2.228339 1.742875 89 6 0 2.966925 -3.070972 2.590182 90 1 0 2.583622 -4.061401 2.822890 91 6 0 4.181195 -2.665096 3.140046 92 1 0 4.741317 -3.337481 3.788129 93 6 0 4.663850 -1.392208 2.860064 94 1 0 5.606813 -1.064743 3.294634 95 6 0 3.961285 -0.509268 2.024590 96 6 0 4.576353 0.875464 1.817855 97 1 0 3.891884 1.476966 1.213424 98 6 0 5.912528 0.795126 1.055085 99 1 0 5.774499 0.333685 0.071499 100 1 0 6.645638 0.204375 1.621900 101 1 0 6.324785 1.802965 0.909563 102 6 0 4.742475 1.620300 3.157863 103 1 0 3.781607 1.698577 3.683149 104 1 0 5.126916 2.633668 2.977103 105 1 0 5.451126 1.101819 3.817496 106 6 0 0.887567 -2.708012 1.224204 107 1 0 0.764435 -2.282262 0.213508 108 6 0 0.743881 -4.229112 1.058400 109 1 0 1.576109 -4.647712 0.478120 110 1 0 -0.196070 -4.448911 0.535335 111 1 0 0.708606 -4.740528 2.029699 112 6 0 -0.250994 -2.145315 2.088833 113 1 0 -0.218811 -1.050504 2.131599 114 1 0 -0.164043 -2.535007 3.112351 115 1 0 -1.226333 -2.440490 1.684501 116 33 0 -1.889969 0.210334 -0.368136 117 33 0 1.831510 0.404325 0.243202 118 6 0 2.745044 -0.940153 1.434689 119 50 0 0.150939 -0.704638 -1.587299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0736012 0.0391584 0.0365075 Leave Link 202 at Thu Oct 12 06:42:23 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.8282023091 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= -0.3451001751 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.4831021340 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 06:42:23 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132596 LenP2D= 276307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8584755178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 06:47:47 2017, MaxMem= 2147483648 cpu: 2570.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 06:47:48 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000053 0.000012 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. Generating alternative initial guess. ExpMin= 6.30D-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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6347.78355397232 Leave Link 401 at Thu Oct 12 06:48:14 2017, MaxMem= 2147483648 cpu: 207.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64714515155 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64714515155 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=6.16D-03 OVMax= 1.59D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -6346.64721846264 Delta-E= -0.000073311086 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64721846264 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-07 BMatP= 4.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01 0.982D+00 Coeff: 0.184D-01 0.982D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=7.77D-04 DE=-7.33D-05 OVMax= 1.65D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.64917911342 Delta-E= -0.001960650785 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64917911342 IErMin= 1 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=7.77D-04 DE=-1.96D-03 OVMax= 4.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -6346.64912887339 Delta-E= 0.000050240025 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64917911342 IErMin= 1 ErrMin= 4.42D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 1.34D-05 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: 0.698D+00 0.302D+00 Coeff-En: 0.797D+00 0.203D+00 Coeff: 0.752D+00 0.248D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.12D-03 DE= 5.02D-05 OVMax= 3.98D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-06 CP: 1.00D+00 8.97D-01 E= -6346.64919104696 Delta-E= -0.000062173569 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64919104696 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D+00 0.140D+00 0.681D+00 Coeff: 0.180D+00 0.140D+00 0.681D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=7.64D-04 DE=-6.22D-05 OVMax= 2.13D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 9.04D-01 9.58D-01 E= -6346.64918538235 Delta-E= 0.000005664611 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64919104696 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.640D-01 0.626D+00 0.300D+00 Coeff: 0.103D-01 0.640D-01 0.626D+00 0.300D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=5.94D-04 DE= 5.66D-06 OVMax= 1.54D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.90D-07 CP: 1.00D+00 9.12D-01 9.99D-01 3.44D-01 E= -6346.64919330866 Delta-E= -0.000007926310 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919330866 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.383D-01 0.422D+00 0.228D+00 0.317D+00 Coeff: -0.602D-02 0.383D-01 0.422D+00 0.228D+00 0.317D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=9.83D-05 DE=-7.93D-06 OVMax= 3.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 9.17D-01 9.55D-01 3.46D-01 4.71D-01 E= -6346.64919375242 Delta-E= -0.000000443761 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919375242 IErMin= 6 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.203D-01 0.232D+00 0.128D+00 0.212D+00 0.412D+00 Coeff: -0.473D-02 0.203D-01 0.232D+00 0.128D+00 0.212D+00 0.412D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.82D-05 DE=-4.44D-07 OVMax= 5.61D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 9.17D-01 9.57D-01 3.36D-01 4.86D-01 CP: 7.93D-01 E= -6346.64919376548 Delta-E= -0.000000013059 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919376548 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.765D-02 0.922D-01 0.518D-01 0.966D-01 0.306D+00 Coeff-Com: 0.448D+00 Coeff: -0.219D-02 0.765D-02 0.922D-01 0.518D-01 0.966D-01 0.306D+00 Coeff: 0.448D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=8.40D-06 DE=-1.31D-08 OVMax= 1.66D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 9.17D-01 9.60D-01 3.41D-01 4.69D-01 CP: 7.69D-01 6.58D-01 E= -6346.64919376842 Delta-E= -0.000000002939 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64919376842 IErMin= 8 ErrMin= 4.20D-07 ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.192D-02 0.257D-01 0.153D-01 0.329D-01 0.151D+00 Coeff-Com: 0.328D+00 0.446D+00 Coeff: -0.699D-03 0.192D-02 0.257D-01 0.153D-01 0.329D-01 0.151D+00 Coeff: 0.328D+00 0.446D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.13D-06 DE=-2.94D-09 OVMax= 6.28D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 9.17D-01 9.60D-01 3.43D-01 4.76D-01 CP: 7.59D-01 6.88D-01 7.09D-01 E= -6346.64919376974 Delta-E= -0.000000001315 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64919376974 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-11 BMatP= 5.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.385D-03 0.615D-02 0.398D-02 0.995D-02 0.589D-01 Coeff-Com: 0.152D+00 0.289D+00 0.480D+00 Coeff: -0.207D-03 0.385D-03 0.615D-02 0.398D-02 0.995D-02 0.589D-01 Coeff: 0.152D+00 0.289D+00 0.480D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=8.68D-07 DE=-1.32D-09 OVMax= 1.98D-06 SCF Done: E(RB97D) = -6346.64919377 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0026 KE= 6.329964968353D+03 PE=-3.396482626984D+04 EE= 1.182672900558D+04 Leave Link 502 at Thu Oct 12 06:54:02 2017, MaxMem= 2147483648 cpu: 2770.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132596 LenP2D= 276307. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 06:54:06 2017, MaxMem= 2147483648 cpu: 31.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 06:54:07 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 06:55:13 2017, MaxMem= 2147483648 cpu: 534.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.80271260D-01-2.27484172D-01 1.27757997D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039108 -0.000047053 0.000027248 2 6 -0.000030604 0.000010094 0.000007871 3 6 0.000011963 0.000022188 -0.000000391 4 1 0.000004465 -0.000002950 -0.000006226 5 6 -0.000001981 0.000003317 -0.000000668 6 1 0.000003447 -0.000003485 0.000004709 7 6 -0.000000684 -0.000004825 -0.000024707 8 1 0.000002768 0.000000093 0.000010047 9 6 0.000022046 0.000026994 -0.000011780 10 6 -0.000012995 0.000004758 0.000023365 11 1 0.000002710 0.000000949 -0.000000079 12 6 -0.000002118 0.000016974 0.000001145 13 1 -0.000006966 0.000002959 -0.000004015 14 1 -0.000008107 -0.000000953 -0.000000283 15 1 0.000001647 -0.000007065 -0.000006461 16 6 -0.000003189 0.000015210 -0.000008853 17 1 -0.000004507 0.000000489 -0.000002652 18 1 0.000001728 0.000001606 -0.000005227 19 1 -0.000001888 -0.000005493 0.000003891 20 6 0.000016709 -0.000005244 -0.000003358 21 1 -0.000020318 -0.000006918 0.000010313 22 6 -0.000002911 -0.000010201 0.000003382 23 1 -0.000000376 -0.000002486 0.000000069 24 1 -0.000001913 0.000000139 -0.000001466 25 1 0.000003361 -0.000004414 0.000004382 26 6 0.000013251 0.000006065 -0.000002214 27 1 0.000006197 0.000001922 0.000003349 28 1 -0.000003678 -0.000001167 0.000006942 29 1 -0.000007449 -0.000002943 -0.000008515 30 6 0.000027436 -0.000135775 0.000059930 31 6 -0.000001610 0.000027521 -0.000019186 32 6 0.000002011 0.000017885 -0.000006687 33 1 0.000013812 -0.000009179 0.000001536 34 6 -0.000007216 -0.000015230 -0.000004701 35 1 -0.000004217 -0.000005815 0.000000650 36 6 0.000040041 0.000007190 0.000004955 37 1 -0.000013215 -0.000001901 0.000000681 38 6 -0.000008151 0.000012349 0.000004307 39 6 0.000035760 0.000002309 -0.000000728 40 1 -0.000015543 0.000027944 0.000028668 41 6 0.000026467 0.000012486 0.000006970 42 1 -0.000021023 -0.000003324 -0.000002448 43 1 0.000005659 0.000006653 0.000005276 44 1 -0.000005748 0.000002150 0.000012336 45 6 -0.000007175 0.000018105 -0.000011788 46 1 -0.000013825 -0.000018913 -0.000001181 47 1 0.000015611 -0.000002287 -0.000013560 48 1 -0.000000935 -0.000005488 0.000001270 49 6 0.000019839 0.000028816 -0.000018462 50 1 0.000005439 0.000014320 0.000014948 51 6 0.000017344 -0.000024136 -0.000017199 52 1 0.000002123 0.000004581 -0.000005080 53 1 0.000003512 -0.000008149 -0.000006241 54 1 -0.000003056 -0.000006322 0.000009956 55 6 0.000025953 0.000000002 0.000013292 56 1 0.000001378 -0.000004156 0.000000685 57 1 0.000000482 -0.000009055 0.000001585 58 1 -0.000001670 0.000007321 -0.000003464 59 6 -0.000008249 0.000034537 0.000014101 60 6 0.000012067 -0.000044347 0.000012258 61 6 0.000030948 -0.000005774 -0.000027134 62 1 0.000002340 -0.000012720 0.000003518 63 6 0.000002399 0.000029388 0.000018801 64 1 -0.000006645 -0.000005390 -0.000010338 65 6 -0.000021200 -0.000013826 0.000019702 66 1 0.000006684 0.000000592 -0.000008737 67 6 0.000025044 -0.000036811 0.000013505 68 6 -0.000060645 -0.000007900 -0.000100957 69 1 0.000025017 0.000013772 -0.000016256 70 6 0.000039562 -0.000002377 0.000033595 71 1 -0.000004568 -0.000017205 -0.000012620 72 1 -0.000003113 0.000017701 -0.000007609 73 1 -0.000018035 0.000000150 0.000008923 74 6 -0.000005429 0.000035784 0.000049963 75 1 -0.000014034 0.000007004 -0.000000299 76 1 0.000006882 -0.000002557 0.000003443 77 1 0.000004962 -0.000015191 -0.000006476 78 6 0.000000619 0.000014528 -0.000027439 79 1 -0.000000332 0.000022453 -0.000009162 80 1 -0.000005594 0.000001292 0.000007395 81 1 -0.000020980 0.000008895 -0.000010884 82 6 -0.000017688 0.000004333 0.000028137 83 1 -0.000011949 0.000029584 -0.000002993 84 6 -0.000024790 0.000038530 -0.000003396 85 1 -0.000001365 -0.000003715 -0.000004412 86 1 0.000001050 -0.000005824 -0.000003473 87 1 0.000001730 -0.000006859 -0.000004759 88 6 0.000060186 0.000111683 0.000001707 89 6 0.000034329 -0.000014000 0.000046007 90 1 0.000000038 0.000003776 0.000001794 91 6 -0.000046053 -0.000043412 -0.000020129 92 1 0.000001777 0.000005922 0.000002266 93 6 -0.000020203 0.000057041 -0.000001641 94 1 0.000007388 0.000009919 -0.000004180 95 6 0.000067118 -0.000014010 0.000065636 96 6 -0.000012816 -0.000016482 0.000027468 97 1 0.000031688 -0.000009368 0.000012758 98 6 0.000012052 0.000002185 0.000006418 99 1 -0.000023095 -0.000008761 -0.000032398 100 1 0.000006188 0.000003111 -0.000013509 101 1 -0.000004037 0.000003413 -0.000009513 102 6 0.000007864 0.000010051 -0.000011123 103 1 -0.000005355 -0.000004340 -0.000003383 104 1 0.000000583 0.000006545 0.000005747 105 1 -0.000005277 -0.000009790 -0.000004227 106 6 -0.000080300 0.000035086 0.000050512 107 1 -0.000024818 0.000010751 -0.000008243 108 6 0.000039917 0.000001455 -0.000033821 109 1 0.000017932 -0.000014979 -0.000019497 110 1 0.000006528 -0.000004871 0.000009663 111 1 -0.000016931 -0.000001510 0.000002517 112 6 0.000042072 -0.000005998 -0.000034946 113 1 0.000031043 -0.000010887 -0.000009382 114 1 0.000003027 -0.000005060 0.000004103 115 1 -0.000031734 0.000024662 0.000027392 116 33 -0.000140381 -0.000030366 -0.000122234 117 33 0.000015075 -0.000036378 0.000050030 118 6 -0.000093802 -0.000063157 -0.000054682 119 50 0.000026109 -0.000018739 0.000036358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140381 RMS 0.000024347 Leave Link 716 at Thu Oct 12 06:55:13 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 0.000221778 RMS 0.000029262 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 = .29262D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.11D-06 DEPred=-3.67D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.4319D-01 4.7488D-02 Trust test= 8.48D-01 RLast= 1.58D-02 DXMaxT set to 8.51D-02 ITU= 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00182 0.00225 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00232 Eigenvalues --- 0.00233 0.00235 0.00237 0.00248 0.00258 Eigenvalues --- 0.00295 0.00306 0.00357 0.00403 0.00456 Eigenvalues --- 0.00560 0.00729 0.00778 0.00931 0.00983 Eigenvalues --- 0.01148 0.01196 0.01203 0.01272 0.01293 Eigenvalues --- 0.01300 0.01329 0.01402 0.01592 0.01646 Eigenvalues --- 0.01763 0.01898 0.01974 0.02041 0.02089 Eigenvalues --- 0.02100 0.02118 0.02123 0.02124 0.02131 Eigenvalues --- 0.02134 0.02144 0.02154 0.02158 0.02164 Eigenvalues --- 0.02173 0.02178 0.02188 0.02196 0.02202 Eigenvalues --- 0.02208 0.02260 0.02348 0.02689 0.03295 Eigenvalues --- 0.03478 0.03611 0.03643 0.03711 0.03740 Eigenvalues --- 0.03827 0.03971 0.04026 0.04249 0.04805 Eigenvalues --- 0.04811 0.04841 0.04863 0.04878 0.04890 Eigenvalues --- 0.04919 0.04949 0.05223 0.05318 0.05324 Eigenvalues --- 0.05336 0.05353 0.05371 0.05380 0.05398 Eigenvalues --- 0.05406 0.05409 0.05412 0.05427 0.05431 Eigenvalues --- 0.05448 0.05465 0.05466 0.05473 0.05489 Eigenvalues --- 0.05511 0.05531 0.05535 0.05540 0.05548 Eigenvalues --- 0.05555 0.05566 0.05567 0.05572 0.05575 Eigenvalues --- 0.05578 0.05584 0.05601 0.05604 0.05616 Eigenvalues --- 0.05620 0.05629 0.05660 0.05695 0.05728 Eigenvalues --- 0.05813 0.05977 0.06302 0.06983 0.07322 Eigenvalues --- 0.08238 0.09328 0.10416 0.11431 0.12572 Eigenvalues --- 0.14118 0.14240 0.14547 0.14621 0.15124 Eigenvalues --- 0.15427 0.15674 0.15891 0.15976 0.15986 Eigenvalues --- 0.15992 0.15996 0.15998 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 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16014 0.16019 0.16027 0.16032 0.16041 Eigenvalues --- 0.16047 0.16055 0.16074 0.16100 0.16118 Eigenvalues --- 0.16163 0.16178 0.16259 0.16325 0.16481 Eigenvalues --- 0.16665 0.16937 0.17034 0.17153 0.17499 Eigenvalues --- 0.17861 0.18168 0.18349 0.18356 0.18530 Eigenvalues --- 0.18696 0.18866 0.19121 0.19164 0.20635 Eigenvalues --- 0.21049 0.22079 0.22111 0.22124 0.22147 Eigenvalues --- 0.23237 0.23380 0.23477 0.23533 0.23643 Eigenvalues --- 0.23827 0.24287 0.24508 0.24868 0.24999 Eigenvalues --- 0.25183 0.25227 0.25835 0.26692 0.27363 Eigenvalues --- 0.27850 0.28206 0.28231 0.28269 0.28313 Eigenvalues --- 0.28334 0.28355 0.28389 0.28395 0.28429 Eigenvalues --- 0.28462 0.28472 0.28488 0.28537 0.28601 Eigenvalues --- 0.28686 0.29222 0.29486 0.29590 0.29713 Eigenvalues --- 0.30012 0.30134 0.30267 0.30687 0.30844 Eigenvalues --- 0.31210 0.33027 0.33453 0.33630 0.33727 Eigenvalues --- 0.33760 0.33780 0.33788 0.33797 0.33802 Eigenvalues --- 0.33809 0.33812 0.33823 0.33824 0.33825 Eigenvalues --- 0.33829 0.33831 0.33834 0.33843 0.33846 Eigenvalues --- 0.33851 0.33851 0.33855 0.33866 0.33870 Eigenvalues --- 0.33881 0.33883 0.33893 0.33899 0.33899 Eigenvalues --- 0.33909 0.33933 0.33933 0.33937 0.33940 Eigenvalues --- 0.33946 0.33952 0.33955 0.33994 0.34021 Eigenvalues --- 0.34050 0.34070 0.34091 0.34125 0.34147 Eigenvalues --- 0.34180 0.34202 0.34216 0.34238 0.34249 Eigenvalues --- 0.34322 0.34348 0.34517 0.34649 0.34738 Eigenvalues --- 0.34897 0.34910 0.34928 0.34939 0.34943 Eigenvalues --- 0.34944 0.34977 0.34989 0.35009 0.35039 Eigenvalues --- 0.35063 0.35077 0.35109 0.35241 0.36264 Eigenvalues --- 0.36902 0.39025 0.39236 0.40089 0.40537 Eigenvalues --- 0.40947 0.42142 0.42799 0.43190 0.43411 Eigenvalues --- 0.43562 0.44457 0.44945 0.45134 0.45418 Eigenvalues --- 0.45455 0.45482 0.45540 0.45635 0.45803 Eigenvalues --- 0.46648 0.46681 0.46778 0.46840 0.47942 Eigenvalues --- 0.48736 0.57492 0.73103 0.86588 0.98455 Eigenvalues --- 2.24644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.06273497D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.77D-05 SmlDif= 1.00D-05 RMS Error= 0.6568283113D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.78692 0.15479 0.02270 0.00955 0.02603 Iteration 1 RMS(Cart)= 0.00222520 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68315 0.00000 0.00000 0.00005 0.00006 2.68320 R2 2.67930 0.00006 0.00001 0.00004 0.00004 2.67934 R3 3.73625 -0.00003 -0.00009 0.00025 0.00017 3.73641 R4 2.65060 -0.00001 0.00000 -0.00003 -0.00003 2.65057 R5 2.88435 0.00001 0.00001 0.00008 0.00009 2.88444 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.63071 -0.00001 0.00000 0.00002 0.00002 2.63072 R8 2.05795 0.00000 0.00000 -0.00001 -0.00001 2.05794 R9 2.63137 -0.00001 -0.00001 0.00001 0.00000 2.63137 R10 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R11 2.64862 0.00000 0.00003 -0.00009 -0.00006 2.64856 R12 2.87985 0.00003 0.00001 -0.00003 -0.00002 2.87983 R13 2.07062 0.00000 0.00001 -0.00007 -0.00007 2.07056 R14 2.91118 0.00000 -0.00002 0.00007 0.00005 2.91122 R15 2.91060 0.00002 0.00000 0.00006 0.00005 2.91066 R16 2.06982 -0.00001 -0.00001 0.00005 0.00004 2.06986 R17 2.07701 0.00001 0.00000 0.00001 0.00001 2.07702 R18 2.07582 -0.00001 0.00000 0.00000 -0.00001 2.07581 R19 2.07429 0.00000 0.00000 -0.00001 0.00000 2.07429 R20 2.07619 0.00000 0.00000 0.00002 0.00002 2.07621 R21 2.07556 0.00000 0.00000 0.00001 0.00000 2.07556 R22 2.06992 -0.00001 0.00000 0.00001 0.00001 2.06993 R23 2.91226 0.00001 0.00000 0.00003 0.00003 2.91230 R24 2.91113 0.00000 0.00001 0.00000 0.00000 2.91113 R25 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R26 2.07596 0.00000 0.00000 -0.00001 -0.00001 2.07595 R27 2.07510 0.00000 0.00000 0.00000 -0.00001 2.07509 R28 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07436 R29 2.07621 0.00000 0.00000 0.00001 0.00001 2.07621 R30 2.07777 -0.00001 0.00000 -0.00001 -0.00001 2.07775 R31 2.67997 0.00007 -0.00005 0.00030 0.00026 2.68023 R32 2.68269 -0.00008 -0.00002 -0.00001 -0.00003 2.68265 R33 3.76124 -0.00001 -0.00006 0.00030 0.00025 3.76149 R34 2.65067 0.00000 0.00002 -0.00004 -0.00002 2.65065 R35 2.88539 0.00002 -0.00003 0.00019 0.00016 2.88555 R36 2.05619 0.00000 -0.00001 0.00000 0.00000 2.05618 R37 2.62891 0.00002 0.00000 0.00001 0.00001 2.62893 R38 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05772 R39 2.62923 -0.00001 -0.00002 0.00001 0.00000 2.62922 R40 2.05646 0.00001 -0.00001 0.00003 0.00003 2.05649 R41 2.65076 -0.00002 0.00002 -0.00007 -0.00005 2.65071 R42 2.88213 -0.00003 0.00003 -0.00014 -0.00012 2.88202 R43 2.07006 -0.00004 0.00002 -0.00013 -0.00012 2.06995 R44 2.91454 0.00002 0.00001 0.00003 0.00004 2.91458 R45 2.91527 0.00001 0.00001 0.00003 0.00004 2.91530 R46 2.07144 -0.00001 -0.00001 0.00002 0.00001 2.07145 R47 2.07551 0.00001 -0.00001 0.00002 0.00001 2.07552 R48 2.07268 -0.00001 0.00000 -0.00002 -0.00002 2.07265 R49 2.07035 0.00002 0.00000 -0.00001 -0.00001 2.07034 R50 2.07500 0.00002 -0.00001 0.00005 0.00004 2.07504 R51 2.07571 0.00000 0.00000 -0.00002 -0.00001 2.07570 R52 2.06539 -0.00001 0.00000 -0.00003 -0.00003 2.06536 R53 2.91290 -0.00001 0.00000 0.00000 0.00000 2.91290 R54 2.91653 0.00001 0.00001 0.00001 0.00002 2.91655 R55 2.06674 0.00001 0.00000 0.00001 0.00001 2.06675 R56 2.07651 -0.00001 0.00001 -0.00004 -0.00004 2.07647 R57 2.07503 0.00000 -0.00001 0.00002 0.00002 2.07505 R58 2.06946 0.00000 0.00002 -0.00005 -0.00004 2.06942 R59 2.07614 0.00001 0.00000 0.00003 0.00002 2.07616 R60 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R61 2.68808 0.00005 0.00003 -0.00002 0.00002 2.68810 R62 2.68082 0.00001 -0.00003 0.00006 0.00003 2.68085 R63 3.82551 -0.00002 0.00011 -0.00037 -0.00026 3.82525 R64 2.64766 0.00004 0.00000 0.00006 0.00007 2.64773 R65 2.88448 0.00010 -0.00001 0.00026 0.00025 2.88473 R66 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R67 2.63366 -0.00001 -0.00001 0.00002 0.00001 2.63368 R68 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R69 2.62634 0.00000 -0.00002 0.00005 0.00004 2.62637 R70 2.05764 0.00001 0.00000 0.00002 0.00002 2.05766 R71 2.65483 -0.00003 0.00002 -0.00011 -0.00009 2.65474 R72 2.88541 -0.00002 -0.00001 0.00001 0.00000 2.88542 R73 2.06079 -0.00003 0.00001 -0.00005 -0.00005 2.06075 R74 2.91169 0.00002 0.00001 0.00004 0.00004 2.91173 R75 2.91630 -0.00005 0.00002 -0.00018 -0.00016 2.91615 R76 2.06836 -0.00002 0.00001 -0.00003 -0.00003 2.06833 R77 2.07642 0.00000 -0.00001 0.00001 0.00001 2.07643 R78 2.07581 0.00001 0.00000 0.00003 0.00002 2.07584 R79 2.07524 0.00001 0.00000 0.00002 0.00002 2.07526 R80 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R81 2.07433 0.00001 0.00000 0.00002 0.00002 2.07434 R82 2.07451 -0.00002 0.00000 -0.00006 -0.00005 2.07446 R83 2.07613 -0.00001 0.00000 -0.00003 -0.00002 2.07611 R84 2.07513 0.00001 -0.00002 0.00006 0.00004 2.07517 R85 2.91592 0.00005 0.00000 0.00012 0.00011 2.91604 R86 2.07426 0.00000 0.00001 -0.00005 -0.00004 2.07423 R87 2.90592 0.00000 -0.00002 0.00005 0.00003 2.90595 R88 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R89 2.07535 -0.00001 -0.00001 0.00001 0.00000 2.07535 R90 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 R91 2.64941 0.00003 -0.00002 0.00009 0.00007 2.64948 R92 2.87282 0.00001 -0.00002 0.00010 0.00008 2.87290 R93 2.68308 -0.00012 -0.00003 -0.00012 -0.00014 2.68294 R94 2.05453 0.00000 0.00000 0.00000 0.00000 2.05452 R95 2.63313 -0.00004 0.00000 -0.00008 -0.00007 2.63305 R96 2.05785 0.00000 0.00000 -0.00001 0.00000 2.05785 R97 2.62637 0.00004 0.00001 0.00005 0.00005 2.62643 R98 2.05734 0.00001 0.00000 0.00002 0.00002 2.05736 R99 2.65316 -0.00003 0.00002 -0.00010 -0.00009 2.65308 R100 2.88982 -0.00003 0.00002 -0.00008 -0.00007 2.88975 R101 2.68107 0.00005 -0.00001 0.00018 0.00017 2.68124 R102 2.06633 -0.00003 0.00000 -0.00008 -0.00008 2.06625 R103 2.91143 0.00001 -0.00001 0.00006 0.00006 2.91148 R104 2.91410 -0.00001 0.00000 -0.00001 0.00000 2.91410 R105 2.06959 0.00004 0.00000 0.00002 0.00003 2.06962 R106 2.07674 0.00000 0.00000 0.00000 0.00000 2.07673 R107 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 R108 2.07467 0.00000 0.00000 0.00001 0.00001 2.07468 R109 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 R110 2.07537 0.00000 0.00000 -0.00001 -0.00001 2.07536 R111 2.08550 0.00001 -0.00003 0.00014 0.00011 2.08561 R112 2.90421 0.00002 0.00002 -0.00002 0.00001 2.90421 R113 2.90338 -0.00004 0.00001 -0.00018 -0.00016 2.90322 R114 2.07402 0.00003 0.00000 0.00007 0.00007 2.07409 R115 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07474 R116 2.07544 0.00000 0.00001 -0.00002 -0.00001 2.07543 R117 2.07136 -0.00001 0.00003 -0.00010 -0.00007 2.07129 R118 2.07613 0.00001 0.00000 0.00000 0.00000 2.07613 R119 2.07173 0.00001 0.00001 0.00002 0.00003 2.07176 R120 4.81374 -0.00007 0.00014 -0.00084 -0.00070 4.81304 R121 3.80854 -0.00002 -0.00003 0.00005 0.00002 3.80856 R122 5.14230 0.00002 -0.00003 0.00047 0.00044 5.14273 A1 2.09944 0.00000 0.00003 -0.00012 -0.00009 2.09935 A2 2.11682 0.00008 -0.00010 0.00043 0.00033 2.11715 A3 2.06681 -0.00007 0.00007 -0.00031 -0.00024 2.06658 A4 2.06887 -0.00001 -0.00001 -0.00001 -0.00002 2.06884 A5 2.16527 0.00003 -0.00003 0.00014 0.00011 2.16538 A6 2.04904 -0.00002 0.00004 -0.00013 -0.00009 2.04895 A7 2.07682 -0.00001 0.00002 -0.00008 -0.00006 2.07677 A8 2.12060 0.00002 -0.00001 0.00008 0.00007 2.12067 A9 2.08567 -0.00001 -0.00001 0.00000 -0.00002 2.08565 A10 2.09784 0.00000 -0.00001 0.00003 0.00001 2.09785 A11 2.08630 0.00000 0.00001 -0.00004 -0.00003 2.08627 A12 2.09905 0.00000 0.00000 0.00002 0.00002 2.09906 A13 2.09051 0.00000 -0.00002 0.00011 0.00009 2.09060 A14 2.11552 0.00000 0.00001 -0.00006 -0.00004 2.11548 A15 2.07714 -0.00001 0.00001 -0.00005 -0.00005 2.07709 A16 2.07535 -0.00001 -0.00004 0.00015 0.00011 2.07546 A17 2.14888 0.00005 0.00009 -0.00025 -0.00015 2.14873 A18 2.05872 -0.00004 -0.00005 0.00009 0.00004 2.05876 A19 1.87664 -0.00001 0.00005 -0.00021 -0.00016 1.87648 A20 1.94114 0.00003 0.00001 0.00014 0.00015 1.94129 A21 1.95968 -0.00001 -0.00007 0.00009 0.00002 1.95970 A22 1.87736 0.00000 -0.00002 0.00003 0.00001 1.87737 A23 1.86248 0.00001 -0.00002 0.00008 0.00006 1.86254 A24 1.94166 -0.00003 0.00005 -0.00014 -0.00009 1.94156 A25 1.93662 0.00001 -0.00003 0.00009 0.00006 1.93668 A26 1.92661 0.00000 0.00006 -0.00014 -0.00008 1.92653 A27 1.92201 -0.00001 -0.00002 -0.00001 -0.00003 1.92198 A28 1.89644 0.00000 -0.00001 0.00002 0.00002 1.89645 A29 1.89130 0.00000 -0.00001 0.00003 0.00002 1.89133 A30 1.88977 0.00000 -0.00001 0.00001 0.00001 1.88978 A31 1.93647 0.00001 -0.00005 0.00014 0.00009 1.93656 A32 1.91643 0.00001 0.00002 0.00002 0.00003 1.91646 A33 1.94369 -0.00001 0.00001 -0.00010 -0.00009 1.94360 A34 1.89570 -0.00001 0.00000 -0.00002 -0.00002 1.89568 A35 1.88874 0.00000 0.00000 -0.00003 -0.00003 1.88872 A36 1.88124 0.00000 0.00002 -0.00001 0.00001 1.88126 A37 1.88113 0.00000 -0.00002 0.00014 0.00012 1.88125 A38 1.97136 0.00001 0.00003 0.00004 0.00007 1.97144 A39 1.93517 -0.00001 0.00000 -0.00010 -0.00010 1.93507 A40 1.86685 -0.00001 0.00000 -0.00014 -0.00014 1.86670 A41 1.87350 0.00001 -0.00004 0.00017 0.00013 1.87363 A42 1.93115 0.00000 0.00002 -0.00009 -0.00007 1.93108 A43 1.93891 0.00000 0.00001 -0.00003 -0.00001 1.93889 A44 1.91301 0.00000 0.00000 -0.00004 -0.00004 1.91297 A45 1.94902 0.00001 0.00000 0.00007 0.00007 1.94909 A46 1.89394 0.00000 -0.00001 0.00002 0.00001 1.89395 A47 1.88794 0.00000 -0.00001 0.00003 0.00002 1.88795 A48 1.87922 0.00000 0.00000 -0.00005 -0.00005 1.87916 A49 1.93557 0.00000 0.00000 0.00002 0.00002 1.93558 A50 1.92886 -0.00001 0.00001 -0.00012 -0.00010 1.92876 A51 1.92640 0.00001 0.00000 0.00007 0.00006 1.92647 A52 1.88742 0.00001 0.00000 0.00003 0.00003 1.88745 A53 1.89344 0.00000 -0.00001 0.00004 0.00003 1.89347 A54 1.89090 0.00000 0.00000 -0.00004 -0.00004 1.89086 A55 2.10070 0.00001 0.00002 -0.00010 -0.00008 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D286 1.16767 0.00000 -0.00022 0.00108 0.00086 1.16854 D287 -0.92809 0.00000 -0.00022 0.00106 0.00084 -0.92725 D288 -3.00054 0.00001 -0.00022 0.00122 0.00099 -2.99955 D289 -3.09905 0.00002 -0.00025 0.00116 0.00090 -3.09814 D290 1.08838 0.00002 -0.00025 0.00113 0.00088 1.08926 D291 -0.98407 0.00003 -0.00026 0.00129 0.00103 -0.98304 D292 0.98524 -0.00002 -0.00004 -0.00170 -0.00174 0.98350 D293 -1.10940 0.00000 -0.00008 -0.00129 -0.00138 -1.11078 D294 3.08408 -0.00001 -0.00005 -0.00164 -0.00169 3.08238 D295 -1.03697 -0.00001 0.00000 -0.00159 -0.00159 -1.03855 D296 -3.13160 0.00002 -0.00005 -0.00118 -0.00123 -3.13283 D297 1.06188 0.00000 -0.00001 -0.00153 -0.00154 1.06033 D298 -3.04117 -0.00001 -0.00002 -0.00155 -0.00157 -3.04273 D299 1.14738 0.00001 -0.00006 -0.00114 -0.00121 1.14617 D300 -0.94233 -0.00001 -0.00003 -0.00149 -0.00152 -0.94385 D301 -3.04311 -0.00014 -0.00017 0.00070 0.00054 -3.04257 D302 -0.18463 -0.00010 0.00016 -0.00108 -0.00092 -0.18555 D303 -2.08629 -0.00003 -0.00055 0.00008 -0.00047 -2.08675 D304 1.09548 -0.00004 -0.00052 0.00029 -0.00023 1.09525 D305 -0.44520 -0.00013 -0.00073 -0.00032 -0.00105 -0.44625 D306 2.73657 -0.00015 -0.00070 -0.00012 -0.00082 2.73575 D307 -2.64760 -0.00007 0.00025 0.00050 0.00075 -2.64686 D308 1.91591 -0.00011 0.00038 0.00057 0.00095 1.91686 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.011557 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-1.405712D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 06:55:27 2017, MaxMem= 2147483648 cpu: 94.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.89D-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 6 0 -3.636874 -0.374158 -1.086384 2 6 0 -3.938168 -1.750442 -1.262875 3 6 0 -5.199155 -2.100990 -1.767231 4 1 0 -5.435946 -3.153603 -1.910585 5 6 0 -6.155425 -1.135781 -2.070408 6 1 0 -7.132677 -1.432642 -2.448300 7 6 0 -5.854476 0.210929 -1.884012 8 1 0 -6.600799 0.968713 -2.115202 9 6 0 -4.600097 0.615519 -1.407353 10 6 0 -4.350407 2.108467 -1.230843 11 1 0 -3.286367 2.240417 -1.005133 12 6 0 -5.151295 2.671129 -0.041184 13 1 0 -4.886305 2.155898 0.888359 14 1 0 -6.229933 2.550831 -0.214726 15 1 0 -4.939846 3.741748 0.084143 16 6 0 -4.631931 2.904035 -2.519330 17 1 0 -4.047226 2.509160 -3.360203 18 1 0 -4.364540 3.959331 -2.371166 19 1 0 -5.695327 2.862286 -2.790979 20 6 0 -2.973721 -2.886181 -0.931543 21 1 0 -2.134734 -2.459922 -0.370996 22 6 0 -3.606532 -3.970633 -0.037919 23 1 0 -4.033476 -3.532550 0.871566 24 1 0 -2.839988 -4.701555 0.253580 25 1 0 -4.403198 -4.514495 -0.562649 26 6 0 -2.397808 -3.509778 -2.217082 27 1 0 -1.894198 -2.750352 -2.829129 28 1 0 -3.199369 -3.958490 -2.819798 29 1 0 -1.670367 -4.295915 -1.968650 30 6 0 -2.346159 1.085443 1.360939 31 6 0 -1.874729 2.396853 1.624705 32 6 0 -2.371316 3.073355 2.748629 33 1 0 -2.027211 4.087139 2.942955 34 6 0 -3.291538 2.482097 3.608254 35 1 0 -3.672910 3.031178 4.467771 36 6 0 -3.707015 1.176304 3.367282 37 1 0 -4.407226 0.697779 4.049189 38 6 0 -3.240918 0.450042 2.261458 39 6 0 -0.867955 3.146358 0.755063 40 1 0 -0.504980 2.468273 -0.024862 41 6 0 0.355408 3.601164 1.576835 42 1 0 0.854153 2.744317 2.044431 43 1 0 0.061264 4.312772 2.360031 44 1 0 1.076723 4.101658 0.919429 45 6 0 -1.522686 4.360678 0.064617 46 1 0 -2.379568 4.063171 -0.549819 47 1 0 -0.793082 4.867039 -0.581152 48 1 0 -1.874385 5.082045 0.814581 49 6 0 -3.742223 -0.983028 2.116814 50 1 0 -3.197450 -1.455905 1.295757 51 6 0 -5.247540 -1.020711 1.787218 52 1 0 -5.471857 -0.472016 0.868118 53 1 0 -5.821466 -0.574438 2.611147 54 1 0 -5.583024 -2.058569 1.660518 55 6 0 -3.459812 -1.816119 3.384961 56 1 0 -2.406215 -1.753445 3.676896 57 1 0 -3.710087 -2.869727 3.199691 58 1 0 -4.072438 -1.469614 4.227588 59 6 0 3.287330 0.555192 -1.154229 60 6 0 3.711932 1.863325 -1.517484 61 6 0 4.764444 2.014000 -2.429978 62 1 0 5.096498 3.010944 -2.709485 63 6 0 5.405343 0.905954 -2.981186 64 1 0 6.231503 1.040718 -3.677907 65 6 0 4.976192 -0.371026 -2.639510 66 1 0 5.467609 -1.238356 -3.077542 67 6 0 3.915380 -0.573419 -1.741034 68 6 0 3.518153 -2.023574 -1.475190 69 1 0 2.644496 -2.031980 -0.822622 70 6 0 4.628994 -2.793347 -0.735175 71 1 0 4.859842 -2.318661 0.223647 72 1 0 5.543997 -2.827643 -1.342588 73 1 0 4.306938 -3.825491 -0.541197 74 6 0 3.125981 -2.753240 -2.777160 75 1 0 2.340448 -2.208824 -3.318035 76 1 0 2.755106 -3.761259 -2.544426 77 1 0 3.988984 -2.855968 -3.447690 78 6 0 1.748413 3.404575 -1.802615 79 1 0 1.049381 2.558552 -1.776861 80 1 0 2.017066 3.595617 -2.850620 81 1 0 1.227781 4.287573 -1.408724 82 6 0 3.015735 3.108240 -0.973614 83 1 0 2.686389 2.882682 0.048860 84 6 0 3.902793 4.361552 -0.889631 85 1 0 4.841442 4.150195 -0.361406 86 1 0 3.366185 5.151377 -0.347109 87 1 0 4.148186 4.755314 -1.885457 88 6 0 2.233568 -2.228842 1.742107 89 6 0 2.966668 -3.072402 2.588689 90 1 0 2.582589 -4.062513 2.821462 91 6 0 4.181504 -2.667651 3.138035 92 1 0 4.741451 -3.340622 3.785658 93 6 0 4.664920 -1.394976 2.858259 94 1 0 5.608494 -1.068404 3.292195 95 6 0 3.962573 -0.511233 2.023528 96 6 0 4.578828 0.872924 1.816740 97 1 0 3.894228 1.475484 1.213591 98 6 0 5.913803 0.791599 1.051915 99 1 0 5.773804 0.330372 0.068492 100 1 0 6.647389 0.200214 1.617450 101 1 0 6.326577 1.799140 0.905770 102 6 0 4.747569 1.616876 3.156909 103 1 0 3.787406 1.696111 3.683349 104 1 0 5.133119 2.629844 2.976253 105 1 0 5.456278 1.097086 3.815443 106 6 0 0.886583 -2.707146 1.224329 107 1 0 0.762250 -2.279498 0.214519 108 6 0 0.742328 -4.227878 1.055640 109 1 0 1.574202 -4.645666 0.474199 110 1 0 -0.197904 -4.446377 0.532555 111 1 0 0.707142 -4.741155 2.025954 112 6 0 -0.250386 -2.145303 2.091451 113 1 0 -0.216128 -1.050708 2.137092 114 1 0 -0.162974 -2.537838 3.113845 115 1 0 -1.226754 -2.437602 1.687470 116 33 0 -1.890178 0.211230 -0.368196 117 33 0 1.831481 0.404469 0.244096 118 6 0 2.745551 -0.940926 1.434150 119 50 0 0.150542 -0.703964 -1.586732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735915 0.0391639 0.0365144 Leave Link 202 at Thu Oct 12 06:55:28 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.8222450253 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= -0.3450769593 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.4771680659 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 06:55:28 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132593 LenP2D= 276305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8584268697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 07:00:51 2017, MaxMem= 2147483648 cpu: 2572.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 07:00:51 2017, MaxMem= 2147483648 cpu: 2.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000142 0.000072 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. Leave Link 401 at Thu Oct 12 07:00:58 2017, MaxMem= 2147483648 cpu: 52.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64917701885 DIIS: error= 5.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64917701885 IErMin= 1 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=3.39D-04 OVMax= 7.53D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 E= -6346.64919409773 Delta-E= -0.000017078884 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919409773 IErMin= 2 ErrMin= 4.24D-06 ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01 0.986D+00 Coeff: 0.136D-01 0.986D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.88D-04 DE=-1.71D-05 OVMax= 3.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 9.19D-01 E= -6346.64919349786 Delta-E= 0.000000599874 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919409773 IErMin= 2 ErrMin= 4.24D-06 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-07 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.689D+00 0.312D+00 Coeff: -0.118D-02 0.689D+00 0.312D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.11D-07 MaxDP=9.71D-05 DE= 6.00D-07 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 9.59D-01 4.90D-01 E= -6346.64919423455 Delta-E= -0.000000736687 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919423455 IErMin= 4 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.405D+00 0.222D+00 0.374D+00 Coeff: -0.175D-02 0.405D+00 0.222D+00 0.374D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=3.36D-05 DE=-7.37D-07 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 9.66D-01 4.30D-01 4.53D-01 E= -6346.64919427534 Delta-E= -0.000000040793 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919427534 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.232D+00 0.134D+00 0.282D+00 0.354D+00 Coeff: -0.115D-02 0.232D+00 0.134D+00 0.282D+00 0.354D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.59D-05 DE=-4.08D-08 OVMax= 7.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 9.67D-01 4.10D-01 4.54D-01 2.18D-01 E= -6346.64919428138 Delta-E= -0.000000006039 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919428138 IErMin= 6 ErrMin= 8.09D-07 ErrMax= 8.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03 0.100D+00 0.607D-01 0.151D+00 0.329D+00 0.359D+00 Coeff: -0.499D-03 0.100D+00 0.607D-01 0.151D+00 0.329D+00 0.359D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=1.26D-05 DE=-6.04D-09 OVMax= 3.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 9.67D-01 4.19D-01 4.46D-01 4.67D-01 CP: 4.22D-01 E= -6346.64919428364 Delta-E= -0.000000002265 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919428364 IErMin= 7 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.346D-01 0.223D-01 0.638D-01 0.185D+00 0.269D+00 Coeff-Com: 0.426D+00 Coeff: -0.186D-03 0.346D-01 0.223D-01 0.638D-01 0.185D+00 0.269D+00 Coeff: 0.426D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.45D-06 DE=-2.26D-09 OVMax= 6.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 9.66D-01 4.23D-01 4.61D-01 4.58D-01 CP: 4.73D-01 4.94D-01 E= -6346.64919428353 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.64919428364 IErMin= 8 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04 0.921D-02 0.657D-02 0.234D-01 0.841D-01 0.146D+00 Coeff-Com: 0.315D+00 0.416D+00 Coeff: -0.572D-04 0.921D-02 0.657D-02 0.234D-01 0.841D-01 0.146D+00 Coeff: 0.315D+00 0.416D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=8.77D-07 DE= 1.13D-10 OVMax= 1.76D-06 SCF Done: E(RB97D) = -6346.64919428 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0026 KE= 6.329964229727D+03 PE=-3.396481383935D+04 EE= 1.182672324727D+04 Leave Link 502 at Thu Oct 12 07:05:28 2017, MaxMem= 2147483648 cpu: 2143.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132593 LenP2D= 276305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 07:05:32 2017, MaxMem= 2147483648 cpu: 31.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 07:05:32 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 07:06:38 2017, MaxMem= 2147483648 cpu: 531.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.80613228D-01-2.28596738D-01 1.27021188D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019766 -0.000036379 0.000047220 2 6 0.000014413 0.000019643 0.000002743 3 6 -0.000013349 0.000019984 0.000007276 4 1 -0.000006442 0.000010379 -0.000015413 5 6 0.000004231 0.000004280 0.000010723 6 1 0.000002900 -0.000005791 -0.000001032 7 6 -0.000010105 -0.000013841 -0.000025155 8 1 -0.000002652 -0.000010204 0.000006694 9 6 0.000038186 0.000038658 0.000017557 10 6 -0.000035962 0.000023497 -0.000000312 11 1 0.000032479 0.000019024 0.000005231 12 6 -0.000006790 -0.000008177 -0.000002292 13 1 -0.000009671 0.000009775 -0.000020525 14 1 -0.000008597 -0.000000946 0.000003231 15 1 0.000002812 -0.000006640 -0.000004521 16 6 -0.000002031 0.000020534 0.000000795 17 1 -0.000002345 -0.000003250 0.000001407 18 1 -0.000002171 -0.000004972 -0.000002603 19 1 0.000001168 0.000004972 0.000001443 20 6 0.000008668 0.000011450 0.000020150 21 1 0.000009991 0.000028357 -0.000011887 22 6 0.000014379 -0.000005076 -0.000000110 23 1 -0.000004155 0.000012798 0.000005993 24 1 0.000003113 0.000003725 -0.000000023 25 1 0.000009412 -0.000010499 0.000015217 26 6 -0.000002407 -0.000005541 -0.000002639 27 1 -0.000005766 -0.000005490 -0.000009139 28 1 -0.000005378 -0.000001242 0.000006866 29 1 0.000004914 0.000002351 -0.000005992 30 6 0.000025586 -0.000059878 0.000035948 31 6 0.000022960 -0.000017289 -0.000019265 32 6 -0.000015412 0.000004167 -0.000012893 33 1 -0.000007279 -0.000009953 0.000003158 34 6 -0.000015537 -0.000016562 -0.000002982 35 1 -0.000005281 -0.000002234 0.000001355 36 6 0.000015302 0.000028870 0.000020807 37 1 -0.000004692 0.000005419 -0.000002446 38 6 0.000038353 0.000014527 -0.000000771 39 6 0.000007931 -0.000005877 -0.000015140 40 1 -0.000008262 -0.000006099 0.000003696 41 6 0.000013392 -0.000018367 0.000003214 42 1 -0.000004912 0.000001769 -0.000007614 43 1 0.000015035 0.000001943 -0.000002198 44 1 0.000002940 0.000001723 -0.000005648 45 6 -0.000010071 0.000003424 0.000001773 46 1 -0.000014286 -0.000023533 -0.000007326 47 1 0.000004043 -0.000004284 -0.000000337 48 1 -0.000006575 0.000005233 0.000001553 49 6 -0.000020733 0.000022440 0.000000078 50 1 -0.000014959 -0.000008005 -0.000005700 51 6 0.000014139 -0.000024926 -0.000023649 52 1 0.000001987 -0.000000976 -0.000006160 53 1 0.000000207 0.000000694 0.000005653 54 1 -0.000005594 0.000002508 0.000000120 55 6 0.000008229 -0.000026053 0.000010582 56 1 -0.000004631 -0.000000473 0.000006819 57 1 0.000002963 -0.000003488 0.000005199 58 1 -0.000002239 0.000002565 -0.000006765 59 6 -0.000028955 0.000036479 -0.000020582 60 6 -0.000004690 -0.000029825 0.000015262 61 6 0.000012403 -0.000015437 -0.000022932 62 1 0.000004505 0.000002507 0.000001497 63 6 -0.000008862 0.000026800 0.000001617 64 1 0.000002787 0.000002072 0.000002695 65 6 -0.000005329 -0.000010875 0.000014308 66 1 0.000000698 0.000001331 -0.000005646 67 6 0.000007059 -0.000039521 0.000014936 68 6 0.000001305 -0.000008409 -0.000045717 69 1 0.000032431 -0.000009468 -0.000030848 70 6 0.000032582 -0.000013768 0.000010178 71 1 0.000005234 -0.000017897 -0.000022882 72 1 -0.000005875 0.000005769 -0.000006310 73 1 -0.000000333 0.000002816 0.000001421 74 6 0.000016482 0.000027197 0.000015305 75 1 -0.000000338 -0.000007685 -0.000003562 76 1 0.000002112 -0.000002087 0.000003908 77 1 0.000003443 -0.000005975 -0.000005671 78 6 0.000006146 -0.000007764 -0.000002090 79 1 -0.000014687 -0.000004055 -0.000006544 80 1 0.000000191 -0.000001973 0.000001509 81 1 -0.000004249 0.000003842 0.000003357 82 6 -0.000008188 -0.000003258 0.000023547 83 1 -0.000002524 -0.000019663 0.000011307 84 6 -0.000000837 0.000023149 -0.000003372 85 1 0.000002320 0.000003940 -0.000000548 86 1 0.000002478 -0.000006969 -0.000004365 87 1 0.000000254 -0.000009254 -0.000006910 88 6 0.000012718 0.000074482 0.000016963 89 6 0.000000828 -0.000002026 0.000036536 90 1 -0.000012108 -0.000009101 -0.000015785 91 6 -0.000033884 -0.000026689 -0.000011672 92 1 0.000003128 0.000002093 -0.000000860 93 6 -0.000005074 0.000028337 -0.000011130 94 1 -0.000002404 0.000002196 0.000000751 95 6 0.000024119 -0.000003599 0.000031751 96 6 -0.000003552 -0.000001290 0.000017325 97 1 -0.000010616 0.000021904 -0.000022939 98 6 0.000005579 -0.000001358 -0.000003302 99 1 -0.000010672 -0.000003280 -0.000015393 100 1 0.000000595 -0.000000476 -0.000004840 101 1 -0.000003503 0.000001356 -0.000000159 102 6 0.000006658 0.000009845 -0.000009090 103 1 -0.000001524 -0.000001331 -0.000001107 104 1 -0.000000699 0.000002757 0.000004325 105 1 -0.000001992 -0.000000576 -0.000002917 106 6 -0.000020343 0.000007454 -0.000011733 107 1 -0.000010471 -0.000012455 0.000039241 108 6 0.000033565 -0.000007670 -0.000009049 109 1 -0.000001594 -0.000003726 -0.000006529 110 1 0.000000480 -0.000005592 0.000004656 111 1 0.000007805 -0.000004024 0.000012632 112 6 0.000034843 -0.000012017 -0.000047853 113 1 -0.000010004 0.000035599 -0.000019104 114 1 -0.000002642 -0.000000593 0.000005846 115 1 0.000018426 -0.000006781 0.000017847 116 33 -0.000142393 -0.000032367 -0.000045519 117 33 -0.000000885 0.000071388 0.000086963 118 6 -0.000037761 -0.000031761 -0.000020999 119 50 0.000034599 0.000008618 0.000020305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142393 RMS 0.000018207 Leave Link 716 at Thu Oct 12 07:06:38 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 0.000337004 RMS 0.000035559 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 = .35559D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -5.14D-07 DEPred=-1.41D-06 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.27D-02 DXMaxT set to 8.51D-02 ITU= 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00158 0.00224 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00232 Eigenvalues --- 0.00234 0.00235 0.00237 0.00248 0.00261 Eigenvalues --- 0.00294 0.00300 0.00345 0.00454 0.00490 Eigenvalues --- 0.00565 0.00722 0.00819 0.00930 0.01002 Eigenvalues --- 0.01149 0.01191 0.01213 0.01272 0.01298 Eigenvalues --- 0.01306 0.01347 0.01412 0.01592 0.01644 Eigenvalues --- 0.01777 0.01913 0.02013 0.02053 0.02084 Eigenvalues --- 0.02094 0.02118 0.02123 0.02127 0.02129 Eigenvalues --- 0.02141 0.02144 0.02152 0.02158 0.02161 Eigenvalues --- 0.02175 0.02175 0.02189 0.02196 0.02202 Eigenvalues --- 0.02206 0.02308 0.02532 0.02734 0.03267 Eigenvalues --- 0.03496 0.03629 0.03638 0.03709 0.03746 Eigenvalues --- 0.03836 0.03935 0.04024 0.04242 0.04796 Eigenvalues --- 0.04807 0.04840 0.04862 0.04881 0.04903 Eigenvalues --- 0.04910 0.04936 0.05152 0.05261 0.05320 Eigenvalues --- 0.05335 0.05355 0.05371 0.05381 0.05395 Eigenvalues --- 0.05407 0.05411 0.05420 0.05426 0.05428 Eigenvalues --- 0.05449 0.05460 0.05466 0.05471 0.05492 Eigenvalues --- 0.05510 0.05522 0.05533 0.05540 0.05549 Eigenvalues --- 0.05555 0.05565 0.05566 0.05573 0.05578 Eigenvalues --- 0.05579 0.05585 0.05589 0.05603 0.05616 Eigenvalues --- 0.05623 0.05641 0.05658 0.05716 0.05730 Eigenvalues --- 0.05831 0.05956 0.06306 0.06893 0.07498 Eigenvalues --- 0.08297 0.09263 0.10609 0.11365 0.12685 Eigenvalues --- 0.14063 0.14266 0.14393 0.14642 0.15044 Eigenvalues --- 0.15451 0.15589 0.15827 0.15973 0.15984 Eigenvalues --- 0.15993 0.15994 0.15998 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 0.16001 Eigenvalues --- 0.16001 0.16002 0.16007 0.16009 0.16010 Eigenvalues --- 0.16017 0.16026 0.16032 0.16034 0.16046 Eigenvalues --- 0.16052 0.16059 0.16092 0.16099 0.16132 Eigenvalues --- 0.16163 0.16179 0.16252 0.16287 0.16493 Eigenvalues --- 0.16686 0.16924 0.17075 0.17243 0.17462 Eigenvalues --- 0.17911 0.18183 0.18351 0.18369 0.18547 Eigenvalues --- 0.18748 0.18969 0.19075 0.19390 0.20768 Eigenvalues --- 0.21010 0.22087 0.22114 0.22141 0.22181 Eigenvalues --- 0.23056 0.23493 0.23508 0.23523 0.23695 Eigenvalues --- 0.23775 0.24424 0.24706 0.24847 0.25010 Eigenvalues --- 0.25146 0.25479 0.25815 0.26706 0.27412 Eigenvalues --- 0.27896 0.28202 0.28232 0.28275 0.28288 Eigenvalues --- 0.28346 0.28379 0.28390 0.28403 0.28430 Eigenvalues --- 0.28458 0.28466 0.28475 0.28536 0.28638 Eigenvalues --- 0.28692 0.29189 0.29466 0.29632 0.29830 Eigenvalues --- 0.29957 0.30168 0.30318 0.30726 0.30834 Eigenvalues --- 0.32624 0.33007 0.33496 0.33623 0.33758 Eigenvalues --- 0.33776 0.33785 0.33796 0.33802 0.33807 Eigenvalues --- 0.33810 0.33823 0.33824 0.33825 0.33826 Eigenvalues --- 0.33829 0.33831 0.33835 0.33841 0.33847 Eigenvalues --- 0.33851 0.33854 0.33863 0.33866 0.33878 Eigenvalues --- 0.33882 0.33890 0.33896 0.33898 0.33906 Eigenvalues --- 0.33929 0.33933 0.33936 0.33937 0.33944 Eigenvalues --- 0.33946 0.33955 0.33981 0.33995 0.34031 Eigenvalues --- 0.34053 0.34071 0.34111 0.34145 0.34161 Eigenvalues --- 0.34185 0.34206 0.34209 0.34235 0.34286 Eigenvalues --- 0.34310 0.34459 0.34593 0.34633 0.34772 Eigenvalues --- 0.34910 0.34924 0.34933 0.34939 0.34942 Eigenvalues --- 0.34945 0.34983 0.34993 0.35026 0.35050 Eigenvalues --- 0.35071 0.35104 0.35211 0.35492 0.36126 Eigenvalues --- 0.36877 0.38947 0.39534 0.39939 0.40531 Eigenvalues --- 0.41211 0.42455 0.42678 0.43143 0.43173 Eigenvalues --- 0.43522 0.44323 0.44730 0.45388 0.45439 Eigenvalues --- 0.45461 0.45533 0.45567 0.45635 0.45773 Eigenvalues --- 0.46636 0.46686 0.46771 0.46788 0.47210 Eigenvalues --- 0.51446 0.62601 0.78547 0.87381 1.05141 Eigenvalues --- 2.24376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.01224566D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.26D-07 SmlDif= 1.00D-05 RMS Error= 0.5408959276D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.63478 0.36833 0.00514 -0.00705 -0.00121 Iteration 1 RMS(Cart)= 0.00171654 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 7.96D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68320 -0.00010 -0.00002 -0.00008 -0.00010 2.68310 R2 2.67934 0.00006 -0.00002 0.00007 0.00005 2.67939 R3 3.73641 -0.00010 -0.00007 -0.00033 -0.00040 3.73601 R4 2.65057 0.00000 0.00001 -0.00003 -0.00002 2.65055 R5 2.88444 -0.00001 -0.00003 0.00007 0.00003 2.88448 R6 2.05678 -0.00001 0.00000 0.00000 0.00000 2.05678 R7 2.63072 -0.00001 -0.00001 0.00000 0.00000 2.63072 R8 2.05794 0.00000 0.00000 -0.00001 -0.00001 2.05793 R9 2.63137 0.00000 0.00000 0.00001 0.00001 2.63138 R10 2.05684 -0.00001 0.00000 -0.00001 -0.00001 2.05683 R11 2.64856 0.00003 0.00002 -0.00003 -0.00001 2.64855 R12 2.87983 0.00006 0.00001 0.00005 0.00006 2.87989 R13 2.07056 0.00004 0.00003 0.00000 0.00003 2.07059 R14 2.91122 -0.00001 -0.00002 0.00003 0.00001 2.91124 R15 2.91066 0.00001 -0.00002 0.00005 0.00003 2.91069 R16 2.06986 -0.00002 -0.00001 0.00000 -0.00001 2.06985 R17 2.07702 0.00001 0.00000 0.00002 0.00002 2.07704 R18 2.07581 -0.00001 0.00000 -0.00001 -0.00001 2.07580 R19 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R20 2.07621 0.00000 -0.00001 0.00001 0.00000 2.07621 R21 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 R22 2.06993 0.00001 0.00000 0.00002 0.00002 2.06995 R23 2.91230 0.00000 -0.00001 0.00003 0.00002 2.91231 R24 2.91113 0.00001 0.00000 0.00001 0.00000 2.91114 R25 2.07127 0.00001 0.00000 -0.00002 -0.00001 2.07125 R26 2.07595 0.00000 0.00000 -0.00001 0.00000 2.07595 R27 2.07509 -0.00001 0.00000 -0.00001 0.00000 2.07509 R28 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 R29 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R30 2.07775 0.00000 0.00000 -0.00001 0.00000 2.07775 R31 2.68023 -0.00009 -0.00009 0.00018 0.00009 2.68032 R32 2.68265 -0.00003 0.00001 -0.00003 -0.00002 2.68264 R33 3.76149 -0.00008 -0.00009 0.00008 -0.00001 3.76148 R34 2.65065 0.00000 0.00001 -0.00003 -0.00002 2.65062 R35 2.88555 0.00000 -0.00006 0.00010 0.00005 2.88559 R36 2.05618 -0.00001 0.00000 -0.00001 0.00000 2.05618 R37 2.62893 0.00002 -0.00001 0.00001 0.00000 2.62893 R38 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R39 2.62922 -0.00001 0.00000 -0.00002 -0.00002 2.62920 R40 2.05649 0.00000 -0.00001 0.00002 0.00002 2.05650 R41 2.65071 0.00002 0.00002 -0.00003 -0.00002 2.65069 R42 2.88202 0.00004 0.00004 -0.00011 -0.00007 2.88195 R43 2.06995 0.00000 0.00004 -0.00011 -0.00006 2.06988 R44 2.91458 0.00001 -0.00002 0.00002 0.00000 2.91458 R45 2.91530 0.00000 -0.00001 0.00001 -0.00001 2.91530 R46 2.07145 -0.00001 0.00000 -0.00001 -0.00001 2.07144 R47 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R48 2.07265 0.00001 0.00001 0.00000 0.00001 2.07266 R49 2.07034 0.00002 0.00000 0.00002 0.00003 2.07037 R50 2.07504 0.00000 -0.00001 0.00003 0.00002 2.07506 R51 2.07570 0.00001 0.00001 0.00000 0.00001 2.07571 R52 2.06536 0.00000 0.00001 -0.00002 -0.00001 2.06535 R53 2.91290 0.00000 0.00000 0.00000 0.00000 2.91290 R54 2.91655 0.00003 -0.00001 0.00003 0.00002 2.91657 R55 2.06675 0.00001 0.00000 0.00001 0.00000 2.06675 R56 2.07647 0.00000 0.00001 -0.00002 0.00000 2.07647 R57 2.07505 0.00000 -0.00001 0.00000 0.00000 2.07504 R58 2.06942 0.00000 0.00001 -0.00004 -0.00003 2.06939 R59 2.07616 0.00000 -0.00001 0.00002 0.00001 2.07618 R60 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R61 2.68810 -0.00004 -0.00001 -0.00006 -0.00007 2.68803 R62 2.68085 0.00016 -0.00001 0.00016 0.00015 2.68099 R63 3.82525 0.00007 0.00009 -0.00014 -0.00005 3.82520 R64 2.64773 0.00000 -0.00002 0.00004 0.00002 2.64775 R65 2.88473 -0.00001 -0.00009 0.00016 0.00007 2.88480 R66 2.05475 0.00000 0.00001 -0.00001 0.00000 2.05475 R67 2.63368 -0.00005 -0.00001 -0.00004 -0.00004 2.63363 R68 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R69 2.62637 0.00000 -0.00001 0.00003 0.00002 2.62639 R70 2.05766 0.00000 -0.00001 0.00002 0.00001 2.05767 R71 2.65474 0.00001 0.00003 -0.00006 -0.00003 2.65471 R72 2.88542 0.00000 0.00000 -0.00002 -0.00002 2.88540 R73 2.06075 -0.00004 0.00002 -0.00008 -0.00006 2.06069 R74 2.91173 0.00003 -0.00002 0.00006 0.00005 2.91178 R75 2.91615 -0.00002 0.00006 -0.00015 -0.00009 2.91605 R76 2.06833 -0.00003 0.00001 -0.00005 -0.00004 2.06829 R77 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R78 2.07584 0.00000 -0.00001 0.00001 0.00001 2.07584 R79 2.07526 0.00000 -0.00001 0.00002 0.00001 2.07527 R80 2.07682 0.00000 0.00000 0.00000 0.00000 2.07683 R81 2.07434 0.00001 -0.00001 0.00003 0.00002 2.07437 R82 2.07446 0.00001 0.00002 -0.00002 0.00000 2.07445 R83 2.07611 0.00000 0.00001 -0.00002 -0.00001 2.07609 R84 2.07517 0.00001 -0.00001 0.00005 0.00004 2.07521 R85 2.91604 0.00001 -0.00004 0.00009 0.00004 2.91608 R86 2.07423 0.00002 0.00001 -0.00001 0.00000 2.07423 R87 2.90595 0.00001 -0.00001 0.00004 0.00003 2.90598 R88 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R89 2.07535 -0.00001 0.00000 -0.00001 -0.00001 2.07534 R90 2.07607 0.00000 0.00000 0.00001 0.00001 2.07607 R91 2.64948 0.00000 -0.00003 0.00004 0.00001 2.64949 R92 2.87290 -0.00003 -0.00003 0.00000 -0.00003 2.87287 R93 2.68294 -0.00005 0.00005 -0.00015 -0.00009 2.68284 R94 2.05452 0.00001 0.00000 0.00001 0.00002 2.05454 R95 2.63305 -0.00002 0.00003 -0.00008 -0.00005 2.63300 R96 2.05785 0.00000 0.00000 0.00000 0.00000 2.05784 R97 2.62643 0.00003 -0.00002 0.00006 0.00004 2.62646 R98 2.05736 0.00000 -0.00001 0.00001 0.00001 2.05736 R99 2.65308 -0.00002 0.00003 -0.00007 -0.00004 2.65303 R100 2.88975 0.00001 0.00002 -0.00004 -0.00001 2.88974 R101 2.68124 -0.00001 -0.00006 0.00013 0.00007 2.68131 R102 2.06625 0.00003 0.00003 -0.00001 0.00002 2.06626 R103 2.91148 0.00000 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0.00001 0.00018 -0.00026 -0.00008 -1.04231 D269 3.13454 0.00001 0.00019 -0.00026 -0.00007 3.13447 D270 1.05053 0.00000 0.00023 -0.00039 -0.00016 1.05037 D271 -3.06653 0.00001 0.00016 -0.00022 -0.00006 -3.06659 D272 1.11025 0.00001 0.00016 -0.00022 -0.00005 1.11019 D273 -0.97376 0.00000 0.00021 -0.00035 -0.00014 -0.97390 D274 -0.98522 0.00000 0.00010 -0.00023 -0.00013 -0.98535 D275 -3.08074 -0.00001 0.00010 -0.00025 -0.00015 -3.08089 D276 1.11581 -0.00001 0.00013 -0.00033 -0.00020 1.11561 D277 1.07922 0.00001 0.00009 -0.00015 -0.00006 1.07916 D278 -1.01630 0.00001 0.00009 -0.00017 -0.00008 -1.01638 D279 -3.10294 0.00000 0.00012 -0.00025 -0.00013 -3.10306 D280 3.11360 0.00000 0.00013 -0.00028 -0.00014 3.11345 D281 1.01808 0.00000 0.00013 -0.00030 -0.00016 1.01792 D282 -1.06856 0.00000 0.00017 -0.00038 -0.00021 -1.06877 D283 -0.89063 0.00000 -0.00036 0.00014 -0.00022 -0.89085 D284 -2.98642 0.00000 -0.00035 0.00009 -0.00026 -2.98668 D285 1.22447 0.00000 -0.00041 0.00022 -0.00018 1.22429 D286 1.16854 0.00000 -0.00031 0.00010 -0.00021 1.16833 D287 -0.92725 0.00000 -0.00030 0.00006 -0.00024 -0.92749 D288 -2.99955 0.00000 -0.00036 0.00019 -0.00017 -2.99971 D289 -3.09814 -0.00001 -0.00032 0.00011 -0.00021 -3.09835 D290 1.08926 -0.00001 -0.00031 0.00007 -0.00024 1.08901 D291 -0.98304 -0.00001 -0.00037 0.00020 -0.00017 -0.98321 D292 0.98350 0.00003 0.00063 -0.00027 0.00036 0.98386 D293 -1.11078 0.00002 0.00050 -0.00008 0.00043 -1.11036 D294 3.08238 0.00003 0.00062 -0.00028 0.00034 3.08272 D295 -1.03855 0.00001 0.00058 -0.00026 0.00032 -1.03824 D296 -3.13283 0.00000 0.00045 -0.00006 0.00038 -3.13245 D297 1.06033 0.00001 0.00056 -0.00026 0.00030 1.06063 D298 -3.04273 0.00000 0.00057 -0.00030 0.00027 -3.04246 D299 1.14617 -0.00001 0.00044 -0.00011 0.00033 1.14651 D300 -0.94385 -0.00001 0.00055 -0.00030 0.00025 -0.94360 D301 -3.04257 -0.00009 -0.00019 -0.00022 -0.00041 -3.04298 D302 -0.18555 -0.00006 0.00034 -0.00179 -0.00145 -0.18700 D303 -2.08675 -0.00005 0.00019 0.00003 0.00022 -2.08653 D304 1.09525 -0.00003 0.00008 0.00054 0.00062 1.09587 D305 -0.44625 0.00002 0.00041 -0.00009 0.00033 -0.44592 D306 2.73575 0.00004 0.00030 0.00042 0.00073 2.73648 D307 -2.64686 0.00011 -0.00030 0.00010 -0.00020 -2.64706 D308 1.91686 0.00000 -0.00037 -0.00002 -0.00039 1.91647 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007958 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-9.551949D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 07:06:42 2017, MaxMem= 2147483648 cpu: 24.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.54D-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 6 0 -3.637017 -0.373133 -1.086596 2 6 0 -3.938632 -1.749242 -1.263491 3 6 0 -5.199629 -2.099282 -1.768148 4 1 0 -5.436635 -3.151772 -1.912036 5 6 0 -6.155550 -1.133710 -2.071267 6 1 0 -7.132805 -1.430202 -2.449430 7 6 0 -5.854212 0.212879 -1.884588 8 1 0 -6.600276 0.970941 -2.115688 9 6 0 -4.599817 0.616993 -1.407576 10 6 0 -4.349815 2.109857 -1.230522 11 1 0 -3.285772 2.241452 -1.004538 12 6 0 -5.150914 2.672324 -0.040903 13 1 0 -4.886546 2.156547 0.888510 14 1 0 -6.229541 2.552582 -0.214949 15 1 0 -4.939029 3.742788 0.084976 16 6 0 -4.630893 2.906047 -2.518739 17 1 0 -4.046488 2.511136 -3.359801 18 1 0 -4.362874 3.961135 -2.370221 19 1 0 -5.694333 2.865037 -2.790332 20 6 0 -2.974148 -2.885197 -0.932925 21 1 0 -2.133939 -2.458824 -0.374277 22 6 0 -3.605670 -3.968667 -0.037186 23 1 0 -4.030697 -3.529641 0.872735 24 1 0 -2.838808 -4.699586 0.253476 25 1 0 -4.403513 -4.512751 -0.559892 26 6 0 -2.401009 -3.510139 -2.219053 27 1 0 -1.898576 -2.751409 -2.832928 28 1 0 -3.203963 -3.959271 -2.819597 29 1 0 -1.673208 -4.296198 -1.971441 30 6 0 -2.345224 1.083918 1.361976 31 6 0 -1.873335 2.395081 1.626410 32 6 0 -2.369286 3.071008 2.750945 33 1 0 -2.024770 4.084552 2.945781 34 6 0 -3.289440 2.479495 3.610468 35 1 0 -3.670427 3.028147 4.470428 36 6 0 -3.705532 1.174054 3.368703 37 1 0 -4.405953 0.695446 4.050349 38 6 0 -3.240080 0.448337 2.262259 39 6 0 -0.867293 3.145254 0.756457 40 1 0 -0.505037 2.467803 -0.024306 41 6 0 0.356878 3.599566 1.577301 42 1 0 0.856155 2.742363 2.043657 43 1 0 0.063571 4.310543 2.361396 44 1 0 1.077426 4.100654 0.919499 45 6 0 -1.522855 4.359951 0.067471 46 1 0 -2.380442 4.062660 -0.546108 47 1 0 -0.794028 4.866719 -0.578873 48 1 0 -1.873754 5.080819 0.818296 49 6 0 -3.742560 -0.984174 2.116533 50 1 0 -3.197977 -1.456988 1.295323 51 6 0 -5.247830 -1.020283 1.786544 52 1 0 -5.471408 -0.470955 0.867642 53 1 0 -5.821491 -0.573788 2.610535 54 1 0 -5.584357 -2.057745 1.659380 55 6 0 -3.461364 -1.818268 3.384307 56 1 0 -2.407972 -1.756263 3.677061 57 1 0 -3.711989 -2.871643 3.198153 58 1 0 -4.074452 -1.472041 4.226714 59 6 0 3.287421 0.554776 -1.154597 60 6 0 3.711713 1.862907 -1.518070 61 6 0 4.764011 2.013719 -2.430803 62 1 0 5.095847 3.010710 -2.710395 63 6 0 5.405016 0.905762 -2.982010 64 1 0 6.230957 1.040597 -3.678977 65 6 0 4.976194 -0.371281 -2.640109 66 1 0 5.467675 -1.238538 -3.078232 67 6 0 3.915634 -0.573842 -1.741400 68 6 0 3.518916 -2.024147 -1.475673 69 1 0 2.645298 -2.032938 -0.823112 70 6 0 4.630092 -2.793514 -0.735689 71 1 0 4.860496 -2.319040 0.223322 72 1 0 5.545199 -2.827035 -1.342990 73 1 0 4.308574 -3.825899 -0.542080 74 6 0 3.127112 -2.753936 -2.777626 75 1 0 2.341441 -2.209820 -3.318612 76 1 0 2.756548 -3.762062 -2.544847 77 1 0 3.990211 -2.856489 -3.448079 78 6 0 1.747606 3.403751 -1.802453 79 1 0 1.048781 2.557571 -1.776250 80 1 0 2.015620 3.594775 -2.850617 81 1 0 1.226967 4.286676 -1.408351 82 6 0 3.015458 3.107788 -0.974086 83 1 0 2.686712 2.882412 0.048623 84 6 0 3.902349 4.361291 -0.890918 85 1 0 4.841237 4.150247 -0.362996 86 1 0 3.365848 5.151250 -0.348492 87 1 0 4.147314 4.754669 -1.887005 88 6 0 2.233177 -2.228410 1.742376 89 6 0 2.965580 -3.071594 2.589947 90 1 0 2.581263 -4.061598 2.822823 91 6 0 4.179982 -2.666614 3.140018 92 1 0 4.739440 -3.339280 3.788378 93 6 0 4.663638 -1.394066 2.859981 94 1 0 5.606961 -1.067324 3.294346 95 6 0 3.961929 -0.510710 2.024342 96 6 0 4.578518 0.873225 1.817116 97 1 0 3.893862 1.475963 1.214189 98 6 0 5.913045 0.791327 1.051540 99 1 0 5.772256 0.329932 0.068295 100 1 0 6.646823 0.199836 1.616715 101 1 0 6.326006 1.798721 0.904888 102 6 0 4.748164 1.617306 3.157091 103 1 0 3.788238 1.697014 3.683898 104 1 0 5.134093 2.630087 2.976179 105 1 0 5.456884 1.097253 3.815400 106 6 0 0.886731 -2.707221 1.223719 107 1 0 0.763216 -2.280435 0.213452 108 6 0 0.743023 -4.228134 1.056120 109 1 0 1.575425 -4.646188 0.475598 110 1 0 -0.196780 -4.447340 0.532569 111 1 0 0.707251 -4.740620 2.026840 112 6 0 -0.250993 -2.144681 2.089261 113 1 0 -0.216874 -1.050029 2.133588 114 1 0 -0.164269 -2.535986 3.112190 115 1 0 -1.227058 -2.437541 1.684975 116 33 0 -1.890326 0.211429 -0.368306 117 33 0 1.831580 0.404524 0.243748 118 6 0 2.745267 -0.940623 1.434292 119 50 0 0.150298 -0.703855 -1.586976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735876 0.0391616 0.0365197 Leave Link 202 at Thu Oct 12 07:06:42 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.8789996702 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= -0.3450721677 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.5339275025 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 07:06:43 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132601 LenP2D= 276317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8585832842 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 07:12:14 2017, MaxMem= 2147483648 cpu: 2608.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 07:12:15 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000014 0.000038 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. Leave Link 401 at Thu Oct 12 07:12:22 2017, MaxMem= 2147483648 cpu: 54.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64918345718 DIIS: error= 4.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64918345718 IErMin= 1 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.42D-04 OVMax= 5.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 E= -6346.64919487802 Delta-E= -0.000011420845 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919487802 IErMin= 2 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 6.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.989D+00 Coeff: 0.105D-01 0.989D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=2.07D-04 DE=-1.14D-05 OVMax= 5.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.39D-07 CP: 1.00D+00 9.42D-01 E= -6346.64919428349 Delta-E= 0.000000594529 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919487802 IErMin= 2 ErrMin= 3.98D-06 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-03 0.735D+00 0.266D+00 Coeff: -0.966D-03 0.735D+00 0.266D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=1.69D-04 DE= 5.95D-07 OVMax= 4.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 9.74D-01 2.44D-01 E= -6346.64919492050 Delta-E= -0.000000637010 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919492050 IErMin= 2 ErrMin= 3.98D-06 ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.466D+00 0.208D+00 0.327D+00 Coeff: -0.168D-02 0.466D+00 0.208D+00 0.327D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=5.20D-05 DE=-6.37D-07 OVMax= 1.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 9.71D-01 3.31D-01 4.82D-01 E= -6346.64919496881 Delta-E= -0.000000048305 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919496881 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-09 BMatP= 4.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.244D+00 0.122D+00 0.277D+00 0.358D+00 Coeff: -0.110D-02 0.244D+00 0.122D+00 0.277D+00 0.358D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.20D-08 MaxDP=2.31D-05 DE=-4.83D-08 OVMax= 5.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.00D+00 9.75D-01 3.07D-01 5.27D-01 4.35D-01 E= -6346.64919497973 Delta-E= -0.000000010925 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919497973 IErMin= 6 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 9.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03 0.104D+00 0.561D-01 0.144D+00 0.258D+00 0.439D+00 Coeff: -0.500D-03 0.104D+00 0.561D-01 0.144D+00 0.258D+00 0.439D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=4.97D-06 DE=-1.09D-08 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 9.75D-01 3.16D-01 4.94D-01 4.57D-01 CP: 5.62D-01 E= -6346.64919498016 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919498016 IErMin= 7 ErrMin= 2.28D-07 ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 7.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.352D-01 0.206D-01 0.585D-01 0.125D+00 0.312D+00 Coeff-Com: 0.450D+00 Coeff: -0.185D-03 0.352D-01 0.206D-01 0.585D-01 0.125D+00 0.312D+00 Coeff: 0.450D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.90D-06 DE=-4.24D-10 OVMax= 5.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.32D-09 CP: 1.00D+00 9.75D-01 3.15D-01 5.02D-01 4.50D-01 CP: 6.42D-01 6.02D-01 E= -6346.64919498011 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.64919498016 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.830D-02 0.563D-02 0.192D-01 0.494D-01 0.163D+00 Coeff-Com: 0.346D+00 0.408D+00 Coeff: -0.563D-04 0.830D-02 0.563D-02 0.192D-01 0.494D-01 0.163D+00 Coeff: 0.346D+00 0.408D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=6.30D-07 DE= 5.09D-11 OVMax= 1.85D-06 SCF Done: E(RB97D) = -6346.64919498 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 KE= 6.329964467786D+03 PE=-3.396492844800D+04 EE= 1.182678085773D+04 Leave Link 502 at Thu Oct 12 07:16:51 2017, MaxMem= 2147483648 cpu: 2138.4 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132601 LenP2D= 276317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 07:16:55 2017, MaxMem= 2147483648 cpu: 32.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 07:16:55 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 07:18:01 2017, MaxMem= 2147483648 cpu: 530.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.81753281D-01-2.28278311D-01 1.26663382D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001477 -0.000006423 0.000039156 2 6 0.000035356 0.000000432 -0.000026370 3 6 -0.000012832 -0.000000113 0.000016471 4 1 0.000002402 -0.000011277 0.000005629 5 6 0.000004364 0.000001789 0.000011774 6 1 0.000000472 -0.000005432 -0.000001716 7 6 -0.000009660 -0.000011161 -0.000014042 8 1 -0.000003595 -0.000009631 -0.000001104 9 6 0.000018962 0.000030927 0.000027159 10 6 -0.000027303 0.000012105 -0.000004084 11 1 0.000020734 0.000005889 0.000007678 12 6 -0.000000895 -0.000016573 -0.000004888 13 1 0.000002454 -0.000000459 -0.000003739 14 1 -0.000002451 -0.000001286 0.000005957 15 1 0.000001315 -0.000005165 -0.000001258 16 6 -0.000001494 0.000009800 -0.000000305 17 1 0.000000432 -0.000003527 0.000002913 18 1 -0.000002431 -0.000006882 0.000000104 19 1 0.000000013 0.000002142 0.000000844 20 6 0.000000977 -0.000008118 0.000023777 21 1 -0.000015959 0.000003139 -0.000010700 22 6 -0.000013029 0.000008215 -0.000004555 23 1 -0.000005703 -0.000004620 0.000005679 24 1 0.000003169 0.000001983 0.000002651 25 1 -0.000007137 0.000007369 -0.000007255 26 6 0.000005567 0.000006970 -0.000004938 27 1 0.000005476 0.000002721 0.000000126 28 1 0.000004010 -0.000002583 -0.000000188 29 1 0.000000689 0.000000290 0.000001213 30 6 0.000005939 0.000007371 -0.000005322 31 6 0.000012356 -0.000017715 -0.000030060 32 6 -0.000001650 -0.000005155 0.000001649 33 1 -0.000009117 -0.000008619 0.000003859 34 6 -0.000013803 -0.000011308 0.000002501 35 1 -0.000002813 -0.000000908 0.000003632 36 6 0.000001674 0.000037757 0.000025623 37 1 0.000005098 0.000010643 -0.000001862 38 6 0.000030175 0.000030563 -0.000018864 39 6 0.000006883 -0.000005004 0.000000402 40 1 -0.000001569 -0.000018523 -0.000004427 41 6 -0.000004826 -0.000008248 0.000013836 42 1 0.000002240 0.000006795 -0.000002821 43 1 0.000007058 -0.000001171 -0.000005554 44 1 0.000001015 -0.000002674 -0.000000369 45 6 -0.000014802 0.000001371 -0.000002921 46 1 0.000000234 -0.000001439 0.000001228 47 1 0.000001876 -0.000004297 0.000003272 48 1 -0.000003133 0.000009830 -0.000006716 49 6 -0.000011972 0.000020768 0.000011756 50 1 -0.000000861 0.000001143 -0.000009846 51 6 0.000005846 -0.000019690 -0.000027315 52 1 0.000001313 -0.000003960 -0.000002348 53 1 0.000001214 0.000001178 0.000007540 54 1 0.000000771 -0.000001577 -0.000006107 55 6 0.000000434 -0.000039883 -0.000004663 56 1 0.000015596 -0.000002029 0.000002561 57 1 0.000002804 0.000000072 0.000007740 58 1 0.000000626 -0.000003232 -0.000007170 59 6 -0.000025246 -0.000005769 -0.000028727 60 6 -0.000004127 -0.000004692 0.000015489 61 6 0.000013682 -0.000009402 -0.000013455 62 1 0.000006037 -0.000003340 -0.000005088 63 6 -0.000006726 0.000016014 -0.000006101 64 1 0.000004980 0.000004091 0.000004351 65 6 0.000007355 0.000007379 0.000008694 66 1 0.000000790 0.000007450 -0.000001226 67 6 -0.000008541 -0.000003745 -0.000000044 68 6 0.000001807 0.000014437 0.000003331 69 1 -0.000004006 0.000004154 -0.000006004 70 6 0.000018893 -0.000015930 0.000003955 71 1 0.000007348 0.000003092 -0.000000880 72 1 -0.000006518 -0.000000732 0.000000519 73 1 0.000002529 0.000000435 -0.000000846 74 6 0.000002509 0.000013755 -0.000001215 75 1 0.000000169 -0.000003513 0.000001374 76 1 0.000001616 -0.000001569 0.000001454 77 1 -0.000003844 -0.000002536 -0.000001669 78 6 0.000008627 -0.000002388 0.000007446 79 1 -0.000017337 -0.000001517 -0.000007970 80 1 0.000004580 -0.000002956 -0.000001844 81 1 -0.000000537 -0.000006256 0.000001080 82 6 0.000004768 0.000009876 0.000006468 83 1 0.000003812 -0.000019544 0.000002257 84 6 -0.000006187 0.000017844 -0.000002596 85 1 0.000002346 0.000006020 0.000000474 86 1 0.000001584 -0.000006195 -0.000003529 87 1 -0.000005814 -0.000004766 -0.000001834 88 6 0.000005875 0.000050532 0.000011373 89 6 0.000006746 -0.000006636 0.000029339 90 1 0.000006435 0.000001283 -0.000008428 91 6 -0.000019671 -0.000016144 -0.000006193 92 1 0.000003438 0.000001811 0.000001178 93 6 0.000007435 0.000009538 -0.000023879 94 1 -0.000005040 -0.000004691 0.000001574 95 6 0.000010700 -0.000002012 0.000009231 96 6 0.000000930 0.000004278 0.000009951 97 1 -0.000023374 0.000014353 -0.000027733 98 6 0.000005034 -0.000006461 -0.000011813 99 1 -0.000001587 0.000002595 -0.000000825 100 1 -0.000003982 -0.000002835 0.000003055 101 1 -0.000002111 0.000001076 0.000002846 102 6 0.000006285 0.000012990 -0.000009950 103 1 0.000001288 0.000000737 0.000001198 104 1 -0.000001450 -0.000001143 0.000002536 105 1 -0.000001071 0.000010440 -0.000001071 106 6 -0.000016534 -0.000006562 -0.000033758 107 1 -0.000002092 -0.000000549 0.000022272 108 6 0.000005684 -0.000008609 -0.000007833 109 1 -0.000007966 0.000004329 0.000002478 110 1 -0.000004922 -0.000003084 -0.000003246 111 1 0.000003501 -0.000006844 0.000003325 112 6 0.000016894 -0.000010805 -0.000000886 113 1 -0.000014208 0.000022939 0.000000295 114 1 -0.000002172 0.000001266 0.000005783 115 1 0.000016162 -0.000006028 0.000007534 116 33 -0.000081995 -0.000007501 -0.000019241 117 33 0.000009360 0.000002021 0.000057644 118 6 -0.000017472 -0.000024182 -0.000018156 119 50 0.000054300 -0.000008382 0.000012314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081995 RMS 0.000012414 Leave Link 716 at Thu Oct 12 07:18:01 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 0.000118719 RMS 0.000016673 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 = .16673D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -6.97D-07 DEPred=-9.55D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 8.62D-03 DXMaxT set to 8.51D-02 ITU= 0 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00224 0.00228 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00233 Eigenvalues --- 0.00234 0.00235 0.00238 0.00250 0.00263 Eigenvalues --- 0.00295 0.00312 0.00350 0.00451 0.00524 Eigenvalues --- 0.00568 0.00711 0.00815 0.00982 0.01010 Eigenvalues --- 0.01149 0.01188 0.01247 0.01290 0.01301 Eigenvalues --- 0.01347 0.01369 0.01416 0.01594 0.01666 Eigenvalues --- 0.01750 0.01933 0.02002 0.02066 0.02087 Eigenvalues --- 0.02117 0.02118 0.02121 0.02128 0.02135 Eigenvalues --- 0.02140 0.02145 0.02157 0.02160 0.02168 Eigenvalues --- 0.02173 0.02186 0.02189 0.02201 0.02206 Eigenvalues --- 0.02248 0.02368 0.02600 0.02851 0.03309 Eigenvalues --- 0.03512 0.03631 0.03649 0.03729 0.03770 Eigenvalues --- 0.03841 0.03951 0.04073 0.04240 0.04808 Eigenvalues --- 0.04823 0.04839 0.04866 0.04890 0.04904 Eigenvalues --- 0.04922 0.04938 0.05185 0.05291 0.05325 Eigenvalues --- 0.05347 0.05355 0.05371 0.05381 0.05396 Eigenvalues --- 0.05406 0.05410 0.05422 0.05425 0.05428 Eigenvalues --- 0.05448 0.05456 0.05466 0.05473 0.05492 Eigenvalues --- 0.05508 0.05527 0.05539 0.05541 0.05551 Eigenvalues --- 0.05555 0.05566 0.05571 0.05574 0.05579 Eigenvalues --- 0.05580 0.05584 0.05596 0.05613 0.05617 Eigenvalues --- 0.05624 0.05643 0.05675 0.05721 0.05736 Eigenvalues --- 0.05824 0.05936 0.06294 0.06977 0.07437 Eigenvalues --- 0.08337 0.09168 0.10554 0.11410 0.12929 Eigenvalues --- 0.13430 0.14233 0.14434 0.14664 0.15179 Eigenvalues --- 0.15551 0.15569 0.15821 0.15967 0.15981 Eigenvalues --- 0.15992 0.15994 0.15998 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 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16016 Eigenvalues --- 0.16026 0.16028 0.16032 0.16039 0.16047 Eigenvalues --- 0.16054 0.16090 0.16092 0.16123 0.16136 Eigenvalues --- 0.16167 0.16221 0.16232 0.16331 0.16518 Eigenvalues --- 0.16719 0.17036 0.17205 0.17421 0.17477 Eigenvalues --- 0.17955 0.18279 0.18335 0.18411 0.18504 Eigenvalues --- 0.18654 0.18922 0.19077 0.19330 0.20865 Eigenvalues --- 0.20956 0.22072 0.22114 0.22139 0.22177 Eigenvalues --- 0.22791 0.23442 0.23513 0.23566 0.23653 Eigenvalues --- 0.23780 0.24457 0.24674 0.24852 0.25033 Eigenvalues --- 0.25198 0.25416 0.26183 0.26892 0.27348 Eigenvalues --- 0.27867 0.28182 0.28245 0.28273 0.28319 Eigenvalues --- 0.28348 0.28377 0.28394 0.28404 0.28430 Eigenvalues --- 0.28457 0.28475 0.28495 0.28548 0.28682 Eigenvalues --- 0.28711 0.29128 0.29497 0.29669 0.29840 Eigenvalues --- 0.30006 0.30242 0.30708 0.30733 0.30837 Eigenvalues --- 0.32615 0.33219 0.33529 0.33626 0.33758 Eigenvalues --- 0.33778 0.33784 0.33796 0.33802 0.33807 Eigenvalues --- 0.33814 0.33823 0.33824 0.33825 0.33827 Eigenvalues --- 0.33829 0.33832 0.33839 0.33842 0.33847 Eigenvalues --- 0.33851 0.33860 0.33864 0.33868 0.33878 Eigenvalues --- 0.33882 0.33892 0.33897 0.33901 0.33906 Eigenvalues --- 0.33932 0.33933 0.33937 0.33943 0.33946 Eigenvalues --- 0.33955 0.33962 0.33992 0.33994 0.34030 Eigenvalues --- 0.34068 0.34078 0.34121 0.34144 0.34159 Eigenvalues --- 0.34184 0.34206 0.34217 0.34233 0.34287 Eigenvalues --- 0.34423 0.34529 0.34575 0.34730 0.34816 Eigenvalues --- 0.34910 0.34927 0.34939 0.34940 0.34944 Eigenvalues --- 0.34963 0.34985 0.34998 0.35035 0.35078 Eigenvalues --- 0.35092 0.35154 0.35251 0.35472 0.36160 Eigenvalues --- 0.36942 0.38847 0.39554 0.39819 0.40352 Eigenvalues --- 0.41114 0.42520 0.42737 0.43153 0.43493 Eigenvalues --- 0.43810 0.44413 0.44998 0.45381 0.45439 Eigenvalues --- 0.45463 0.45538 0.45638 0.45689 0.45817 Eigenvalues --- 0.46599 0.46658 0.46698 0.46818 0.46962 Eigenvalues --- 0.51404 0.62119 0.77172 0.90847 1.02876 Eigenvalues --- 2.21302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.69718344D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.76D-06 SmlDif= 1.00D-05 RMS Error= 0.3309416825D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82660 0.12804 0.01864 0.00538 0.02134 Iteration 1 RMS(Cart)= 0.00158325 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 8.51D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68310 -0.00001 0.00002 -0.00007 -0.00005 2.68305 R2 2.67939 0.00001 -0.00001 0.00005 0.00005 2.67944 R3 3.73601 -0.00003 0.00008 -0.00038 -0.00030 3.73571 R4 2.65055 -0.00001 0.00001 -0.00003 -0.00003 2.65053 R5 2.88448 -0.00003 -0.00001 -0.00002 -0.00003 2.88445 R6 2.05678 0.00001 0.00000 0.00002 0.00001 2.05679 R7 2.63072 -0.00001 0.00000 -0.00001 -0.00001 2.63071 R8 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R9 2.63138 0.00000 0.00000 0.00001 0.00000 2.63138 R10 2.05683 0.00000 0.00000 -0.00001 -0.00001 2.05682 R11 2.64855 0.00003 0.00001 0.00002 0.00003 2.64858 R12 2.87989 0.00001 -0.00001 0.00004 0.00003 2.87992 R13 2.07059 0.00002 0.00000 0.00004 0.00004 2.07063 R14 2.91124 -0.00001 -0.00001 -0.00001 -0.00002 2.91122 R15 2.91069 0.00000 -0.00001 0.00003 0.00002 2.91071 R16 2.06985 0.00000 0.00000 0.00000 -0.00001 2.06985 R17 2.07704 0.00000 0.00000 0.00001 0.00001 2.07705 R18 2.07580 0.00000 0.00000 -0.00001 -0.00001 2.07579 R19 2.07429 0.00000 0.00000 0.00000 0.00000 2.07428 R20 2.07621 -0.00001 0.00000 -0.00001 -0.00001 2.07620 R21 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 R22 2.06995 -0.00002 0.00000 0.00000 -0.00001 2.06994 R23 2.91231 0.00000 0.00000 0.00000 0.00000 2.91231 R24 2.91114 0.00001 0.00000 0.00002 0.00002 2.91116 R25 2.07125 0.00001 0.00000 0.00000 0.00000 2.07125 R26 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R27 2.07509 0.00001 0.00000 0.00001 0.00001 2.07510 R28 2.07436 0.00000 0.00000 0.00001 0.00001 2.07437 R29 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R30 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 R31 2.68032 -0.00006 -0.00003 0.00003 0.00000 2.68031 R32 2.68264 -0.00007 0.00000 -0.00008 -0.00008 2.68256 R33 3.76148 -0.00007 -0.00001 -0.00012 -0.00014 3.76134 R34 2.65062 0.00002 0.00001 0.00000 0.00001 2.65063 R35 2.88559 -0.00001 -0.00002 0.00003 0.00001 2.88560 R36 2.05618 -0.00001 0.00000 -0.00002 -0.00002 2.05616 R37 2.62893 0.00002 0.00000 0.00002 0.00002 2.62895 R38 2.05772 0.00000 0.00000 0.00000 0.00000 2.05773 R39 2.62920 -0.00001 0.00000 -0.00003 -0.00003 2.62917 R40 2.05650 -0.00001 -0.00001 0.00000 -0.00001 2.05650 R41 2.65069 0.00003 0.00001 0.00002 0.00003 2.65072 R42 2.88195 0.00004 0.00003 0.00000 0.00003 2.88197 R43 2.06988 0.00001 0.00002 -0.00004 -0.00002 2.06987 R44 2.91458 0.00001 0.00000 0.00001 0.00001 2.91459 R45 2.91530 0.00001 0.00000 0.00003 0.00003 2.91533 R46 2.07144 -0.00001 0.00000 -0.00002 -0.00001 2.07142 R47 2.07554 -0.00001 -0.00001 0.00000 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D269 3.13447 0.00000 0.00006 0.00026 0.00032 3.13479 D270 1.05037 0.00001 0.00008 0.00021 0.00029 1.05066 D271 -3.06659 0.00001 0.00006 0.00030 0.00036 -3.06623 D272 1.11019 0.00001 0.00006 0.00030 0.00036 1.11055 D273 -0.97390 0.00001 0.00008 0.00025 0.00033 -0.97357 D274 -0.98535 -0.00001 0.00005 0.00015 0.00020 -0.98514 D275 -3.08089 0.00000 0.00005 0.00015 0.00020 -3.08068 D276 1.11561 0.00000 0.00007 0.00012 0.00018 1.11579 D277 1.07916 0.00000 0.00003 0.00021 0.00025 1.07941 D278 -1.01638 0.00000 0.00004 0.00021 0.00025 -1.01613 D279 -3.10306 0.00000 0.00005 0.00017 0.00022 -3.10284 D280 3.11345 0.00001 0.00006 0.00015 0.00020 3.11366 D281 1.01792 0.00001 0.00006 0.00014 0.00020 1.01812 D282 -1.06877 0.00001 0.00007 0.00011 0.00018 -1.06859 D283 -0.89085 -0.00001 -0.00005 -0.00026 -0.00032 -0.89117 D284 -2.98668 -0.00001 -0.00005 -0.00027 -0.00031 -2.98699 D285 1.22429 -0.00001 -0.00007 -0.00021 -0.00028 1.22401 D286 1.16833 0.00000 -0.00004 -0.00025 -0.00029 1.16804 D287 -0.92749 0.00000 -0.00004 -0.00025 -0.00029 -0.92778 D288 -2.99971 0.00000 -0.00006 -0.00020 -0.00025 -2.99997 D289 -3.09835 0.00000 -0.00005 -0.00029 -0.00034 -3.09870 D290 1.08901 0.00000 -0.00004 -0.00030 -0.00034 1.08867 D291 -0.98321 0.00000 -0.00006 -0.00024 -0.00031 -0.98352 D292 0.98386 0.00001 0.00002 0.00049 0.00051 0.98437 D293 -1.11036 0.00000 -0.00001 0.00050 0.00049 -1.10987 D294 3.08272 0.00001 0.00002 0.00045 0.00047 3.08320 D295 -1.03824 0.00001 0.00003 0.00050 0.00053 -1.03771 D296 -3.13245 0.00000 0.00000 0.00051 0.00051 -3.13195 D297 1.06063 0.00001 0.00003 0.00046 0.00049 1.06112 D298 -3.04246 0.00001 0.00003 0.00052 0.00055 -3.04192 D299 1.14651 0.00000 0.00000 0.00053 0.00052 1.14703 D300 -0.94360 0.00001 0.00003 0.00047 0.00050 -0.94309 D301 -3.04298 -0.00004 0.00003 -0.00033 -0.00031 -3.04329 D302 -0.18700 -0.00003 0.00027 -0.00183 -0.00156 -0.18856 D303 -2.08653 -0.00004 -0.00011 0.00007 -0.00005 -2.08658 D304 1.09587 -0.00004 -0.00014 0.00037 0.00022 1.09609 D305 -0.44592 -0.00003 -0.00012 -0.00010 -0.00022 -0.44614 D306 2.73648 -0.00004 -0.00015 0.00020 0.00005 2.73653 D307 -2.64706 0.00004 0.00011 0.00040 0.00051 -2.64655 D308 1.91647 0.00002 0.00012 0.00039 0.00051 1.91698 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008512 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-3.568315D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 07:18:07 2017, MaxMem= 2147483648 cpu: 42.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.94D-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 6 0 -3.637262 -0.372639 -1.086713 2 6 0 -3.938899 -1.748629 -1.264274 3 6 0 -5.199787 -2.098377 -1.769372 4 1 0 -5.436835 -3.150812 -1.913658 5 6 0 -6.155541 -1.132620 -2.072389 6 1 0 -7.132711 -1.428919 -2.450921 7 6 0 -5.854194 0.213875 -1.885040 8 1 0 -6.600212 0.972048 -2.115905 9 6 0 -4.599930 0.617737 -1.407431 10 6 0 -4.350103 2.110503 -1.229182 11 1 0 -3.286059 2.242009 -1.003046 12 6 0 -5.151297 2.671839 -0.039106 13 1 0 -4.886915 2.155251 0.889848 14 1 0 -6.229917 2.552178 -0.213277 15 1 0 -4.939469 3.742197 0.087718 16 6 0 -4.631257 2.907826 -2.516695 17 1 0 -4.047064 2.513524 -3.358189 18 1 0 -4.363039 3.962739 -2.367337 19 1 0 -5.694753 2.867227 -2.788131 20 6 0 -2.974822 -2.884827 -0.933428 21 1 0 -2.135636 -2.459022 -0.372819 22 6 0 -3.607849 -3.969423 -0.040120 23 1 0 -4.034274 -3.531589 0.869721 24 1 0 -2.841501 -4.700791 0.250764 25 1 0 -4.404927 -4.512720 -0.564819 26 6 0 -2.399461 -3.508133 -2.219369 27 1 0 -1.896171 -2.748587 -2.831536 28 1 0 -3.201369 -3.956701 -2.821731 29 1 0 -1.671926 -4.294364 -1.971530 30 6 0 -2.344980 1.083008 1.362359 31 6 0 -1.873152 2.394102 1.627235 32 6 0 -2.368974 3.069487 2.752159 33 1 0 -2.024523 4.082966 2.947390 34 6 0 -3.288960 2.477531 3.611575 35 1 0 -3.669907 3.025783 4.471811 36 6 0 -3.704930 1.172154 3.369352 37 1 0 -4.405285 0.693249 4.050851 38 6 0 -3.239564 0.446959 2.262514 39 6 0 -0.867518 3.144809 0.757263 40 1 0 -0.505535 2.467736 -0.023941 41 6 0 0.356993 3.598881 1.577746 42 1 0 0.856600 2.741495 2.043395 43 1 0 0.064066 4.309448 2.362352 44 1 0 1.077131 4.100397 0.919825 45 6 0 -1.523588 4.359705 0.069078 46 1 0 -2.381464 4.062508 -0.544145 47 1 0 -0.795145 4.866753 -0.577480 48 1 0 -1.874177 5.080281 0.820335 49 6 0 -3.741892 -0.985532 2.115923 50 1 0 -3.197102 -1.457680 1.294467 51 6 0 -5.247069 -1.021751 1.785523 52 1 0 -5.470558 -0.471723 0.867020 53 1 0 -5.821015 -0.576047 2.609748 54 1 0 -5.583359 -2.059179 1.657454 55 6 0 -3.460768 -1.820541 3.383150 56 1 0 -2.407521 -1.758298 3.676383 57 1 0 -3.710853 -2.873889 3.196101 58 1 0 -4.074353 -1.475237 4.225567 59 6 0 3.287024 0.554847 -1.154976 60 6 0 3.710753 1.863047 -1.518751 61 6 0 4.762870 2.014191 -2.431659 62 1 0 5.094294 3.011271 -2.711414 63 6 0 5.404328 0.906443 -2.982686 64 1 0 6.230165 1.041505 -3.679734 65 6 0 4.976140 -0.370723 -2.640435 66 1 0 5.468017 -1.237820 -3.078431 67 6 0 3.915776 -0.573640 -1.741575 68 6 0 3.520053 -2.024151 -1.475563 69 1 0 2.646588 -2.033431 -0.822832 70 6 0 4.631938 -2.792722 -0.735728 71 1 0 4.862416 -2.317903 0.223085 72 1 0 5.546836 -2.825854 -1.343354 73 1 0 4.311055 -3.825237 -0.541753 74 6 0 3.128515 -2.754395 -2.777303 75 1 0 2.342306 -2.210987 -3.318217 76 1 0 2.758766 -3.762760 -2.544248 77 1 0 3.991532 -2.856472 -3.447944 78 6 0 1.745224 3.402206 -1.802289 79 1 0 1.046976 2.555572 -1.775069 80 1 0 2.012247 3.592841 -2.850774 81 1 0 1.224277 4.284983 -1.408256 82 6 0 3.014008 3.107676 -0.974816 83 1 0 2.686355 2.882514 0.048292 84 6 0 3.899946 4.361969 -0.893179 85 1 0 4.839478 4.152052 -0.365949 86 1 0 3.363259 5.151821 -0.350802 87 1 0 4.143709 4.754876 -1.889747 88 6 0 2.233696 -2.227746 1.742876 89 6 0 2.966151 -3.070628 2.590727 90 1 0 2.581954 -4.060631 2.823799 91 6 0 4.180500 -2.665353 3.140650 92 1 0 4.740049 -3.337753 3.789208 93 6 0 4.664072 -1.392838 2.860174 94 1 0 5.607429 -1.065930 3.294333 95 6 0 3.962290 -0.509812 2.024276 96 6 0 4.578866 0.874007 1.816114 97 1 0 3.894367 1.476201 1.212405 98 6 0 5.913624 0.791452 1.050989 99 1 0 5.773056 0.329447 0.067998 100 1 0 6.647157 0.200223 1.616760 101 1 0 6.326729 1.798709 0.903809 102 6 0 4.748073 1.619359 3.155440 103 1 0 3.788011 1.699315 3.681964 104 1 0 5.133803 2.632068 2.973715 105 1 0 5.456759 1.100086 3.814391 106 6 0 0.887372 -2.706921 1.224160 107 1 0 0.763702 -2.280136 0.213923 108 6 0 0.744149 -4.227887 1.056450 109 1 0 1.576519 -4.645603 0.475635 110 1 0 -0.195731 -4.447394 0.533155 111 1 0 0.708812 -4.740496 2.027130 112 6 0 -0.250446 -2.144629 2.089647 113 1 0 -0.216857 -1.049928 2.133500 114 1 0 -0.163382 -2.535472 3.112731 115 1 0 -1.226445 -2.438095 1.685669 116 33 0 -1.890593 0.211515 -0.368477 117 33 0 1.831596 0.404656 0.243893 118 6 0 2.745649 -0.940060 1.434398 119 50 0 0.150278 -0.704506 -1.586404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735927 0.0391609 0.0365209 Leave Link 202 at Thu Oct 12 07:18:08 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.9790882068 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= -0.3450860965 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.6340021104 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 07:18:08 2017, MaxMem= 2147483648 cpu: 1.1 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132609 LenP2D= 276327. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.51D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8585187053 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 07:23:39 2017, MaxMem= 2147483648 cpu: 2614.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 07:23:39 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000029 -0.000058 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. Leave Link 401 at Thu Oct 12 07:23:46 2017, MaxMem= 2147483648 cpu: 52.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64918709269 DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64918709269 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.93D-04 OVMax= 5.36D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 E= -6346.64919525557 Delta-E= -0.000008162888 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919525557 IErMin= 2 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 5.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-02 0.993D+00 Coeff: 0.713D-02 0.993D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.54D-04 DE=-8.16D-06 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 8.78D-01 E= -6346.64919496724 Delta-E= 0.000000288330 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919525557 IErMin= 2 ErrMin= 2.89D-06 ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.726D+00 0.275D+00 Coeff: -0.117D-02 0.726D+00 0.275D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=1.41D-04 DE= 2.88D-07 OVMax= 3.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 9.30D-01 5.16D-01 E= -6346.64919526969 Delta-E= -0.000000302449 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919526969 IErMin= 2 ErrMin= 2.89D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.447D+00 0.227D+00 0.327D+00 Coeff: -0.187D-02 0.447D+00 0.227D+00 0.327D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.39D-05 DE=-3.02D-07 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 9.42D-01 4.36D-01 3.27D-01 E= -6346.64919531117 Delta-E= -0.000000041478 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919531117 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.236D+00 0.136D+00 0.262D+00 0.367D+00 Coeff: -0.115D-02 0.236D+00 0.136D+00 0.262D+00 0.367D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=1.39D-05 DE=-4.15D-08 OVMax= 3.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.29D-08 CP: 1.00D+00 9.46D-01 4.19D-01 3.90D-01 5.16D-01 E= -6346.64919531601 Delta-E= -0.000000004842 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919531601 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03 0.101D+00 0.633D-01 0.138D+00 0.270D+00 0.428D+00 Coeff: -0.518D-03 0.101D+00 0.633D-01 0.138D+00 0.270D+00 0.428D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.64D-06 DE=-4.84D-09 OVMax= 8.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 9.45D-01 4.27D-01 3.85D-01 5.50D-01 CP: 6.27D-01 E= -6346.64919531676 Delta-E= -0.000000000744 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919531676 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 5.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.250D-01 0.182D-01 0.452D-01 0.112D+00 0.280D+00 Coeff-Com: 0.519D+00 Coeff: -0.139D-03 0.250D-01 0.182D-01 0.452D-01 0.112D+00 0.280D+00 Coeff: 0.519D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.54D-09 MaxDP=1.13D-06 DE=-7.44D-10 OVMax= 2.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.65D-09 CP: 1.00D+00 9.44D-01 4.31D-01 3.97D-01 5.39D-01 CP: 6.25D-01 6.20D-01 E= -6346.64919531724 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64919531724 IErMin= 8 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.642D-02 0.579D-02 0.165D-01 0.492D-01 0.147D+00 Coeff-Com: 0.365D+00 0.410D+00 Coeff: -0.448D-04 0.642D-02 0.579D-02 0.165D-01 0.492D-01 0.147D+00 Coeff: 0.365D+00 0.410D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=3.82D-07 DE=-4.80D-10 OVMax= 1.35D-06 SCF Done: E(RB97D) = -6346.64919532 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 KE= 6.329964837158D+03 PE=-3.396512926623D+04 EE= 1.182688123165D+04 Leave Link 502 at Thu Oct 12 07:28:15 2017, MaxMem= 2147483648 cpu: 2138.9 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132609 LenP2D= 276327. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 07:28:21 2017, MaxMem= 2147483648 cpu: 45.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 07:28:22 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 07:29:40 2017, MaxMem= 2147483648 cpu: 564.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.81715039D-01-2.28836116D-01 1.26757788D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007667 0.000011145 0.000008950 2 6 0.000007545 -0.000005658 0.000000062 3 6 -0.000015607 -0.000003823 -0.000002558 4 1 -0.000008167 0.000008826 -0.000005483 5 6 0.000004396 0.000000572 0.000005301 6 1 -0.000000640 -0.000002906 -0.000003185 7 6 -0.000004868 -0.000005859 0.000001339 8 1 -0.000003275 -0.000006914 -0.000003934 9 6 0.000000518 0.000011851 0.000015262 10 6 -0.000010559 0.000000698 -0.000010818 11 1 0.000004498 -0.000000023 0.000003238 12 6 0.000000631 -0.000016787 -0.000001144 13 1 0.000003128 -0.000001148 -0.000001368 14 1 0.000001636 -0.000001756 0.000003893 15 1 0.000000153 -0.000001566 0.000001593 16 6 -0.000000002 -0.000000170 0.000002142 17 1 0.000000939 -0.000002478 0.000002748 18 1 -0.000002861 -0.000005577 0.000002378 19 1 -0.000000458 0.000001355 0.000000391 20 6 -0.000011112 -0.000004938 0.000006517 21 1 0.000006784 0.000004351 -0.000020241 22 6 0.000011128 -0.000001542 -0.000003759 23 1 -0.000000691 0.000003108 0.000000853 24 1 0.000003509 -0.000000037 0.000002287 25 1 0.000007524 -0.000003747 0.000008950 26 6 -0.000002259 -0.000003502 -0.000001449 27 1 -0.000005500 -0.000006637 -0.000003325 28 1 -0.000001433 -0.000001211 0.000000300 29 1 0.000007312 0.000000967 0.000002870 30 6 0.000021580 0.000035669 -0.000019018 31 6 0.000002612 -0.000009444 -0.000014885 32 6 0.000003787 -0.000008797 0.000004881 33 1 -0.000004692 -0.000001113 0.000002542 34 6 -0.000002432 -0.000003638 0.000003409 35 1 -0.000000178 0.000000679 0.000001698 36 6 -0.000008568 0.000008609 0.000014908 37 1 0.000005815 -0.000001332 0.000000498 38 6 0.000003581 0.000013300 -0.000007547 39 6 -0.000004059 -0.000003043 0.000009022 40 1 0.000000453 -0.000019023 -0.000007855 41 6 -0.000016755 -0.000002432 0.000013597 42 1 0.000005363 0.000007143 0.000000105 43 1 -0.000004036 -0.000002202 -0.000003807 44 1 0.000004733 -0.000005175 -0.000002275 45 6 -0.000007551 -0.000003775 -0.000001598 46 1 0.000006087 0.000008645 0.000004243 47 1 -0.000000846 -0.000000235 0.000003292 48 1 0.000000434 0.000007401 -0.000007909 49 6 -0.000005672 -0.000005201 0.000005939 50 1 -0.000002854 -0.000000872 0.000005354 51 6 -0.000001740 0.000000218 -0.000003878 52 1 -0.000002287 -0.000005222 0.000006705 53 1 -0.000002358 0.000003602 0.000008385 54 1 0.000000109 0.000003864 -0.000003402 55 6 -0.000010470 -0.000017085 -0.000005890 56 1 0.000008565 -0.000000291 0.000000706 57 1 0.000002472 0.000005306 0.000002947 58 1 -0.000001122 0.000003339 0.000000341 59 6 -0.000001613 -0.000042078 -0.000020436 60 6 0.000002153 0.000019814 -0.000000753 61 6 0.000008628 0.000000041 0.000003442 62 1 0.000001421 -0.000003167 -0.000006170 63 6 -0.000002370 -0.000002558 -0.000009259 64 1 0.000003280 0.000003379 0.000003289 65 6 0.000013035 0.000017162 -0.000001191 66 1 -0.000000294 0.000006893 0.000001277 67 6 -0.000007478 0.000020059 -0.000000582 68 6 -0.000000622 0.000022876 0.000025982 69 1 -0.000026145 0.000009504 0.000009455 70 6 0.000000408 -0.000009483 -0.000001139 71 1 0.000004516 0.000011234 0.000007923 72 1 -0.000004001 -0.000002389 0.000002727 73 1 0.000002653 0.000000894 -0.000002509 74 6 -0.000007620 -0.000001938 -0.000011057 75 1 -0.000001574 0.000001868 0.000004672 76 1 -0.000000402 -0.000001661 -0.000001560 77 1 -0.000006389 0.000001579 0.000002135 78 6 0.000006032 0.000006179 0.000009823 79 1 -0.000010336 0.000005329 -0.000007918 80 1 0.000005116 -0.000002953 -0.000003227 81 1 -0.000001276 -0.000009426 -0.000000801 82 6 0.000015635 0.000017803 -0.000007535 83 1 0.000000651 -0.000006830 -0.000000044 84 6 -0.000012852 0.000006350 -0.000003002 85 1 -0.000000593 0.000005738 -0.000000348 86 1 -0.000000025 -0.000003077 -0.000001519 87 1 -0.000007143 -0.000002815 -0.000000473 88 6 -0.000003132 0.000014279 -0.000007298 89 6 0.000001406 -0.000002836 0.000014562 90 1 0.000007356 0.000002007 -0.000003534 91 6 -0.000007298 -0.000001779 0.000001589 92 1 0.000002723 0.000002026 0.000001324 93 6 0.000007442 0.000008336 -0.000015594 94 1 -0.000004067 0.000000142 0.000006829 95 6 0.000016573 -0.000004790 -0.000012730 96 6 -0.000004407 0.000013410 0.000005330 97 1 -0.000002083 0.000001157 -0.000006147 98 6 -0.000002476 0.000001076 -0.000008895 99 1 -0.000005840 0.000000180 -0.000005977 100 1 -0.000003050 0.000001313 -0.000000270 101 1 0.000000095 -0.000000574 0.000003330 102 6 -0.000002411 -0.000003526 -0.000005678 103 1 0.000001321 0.000002636 0.000000804 104 1 -0.000001143 -0.000002214 -0.000001312 105 1 0.000003423 0.000000303 0.000001675 106 6 0.000003654 -0.000026418 -0.000024200 107 1 0.000009580 -0.000004445 0.000016258 108 6 -0.000002542 -0.000005279 0.000005232 109 1 -0.000006024 0.000006616 0.000006445 110 1 -0.000005187 0.000001379 -0.000005848 111 1 0.000003971 -0.000003795 -0.000002171 112 6 0.000007841 -0.000006509 0.000014259 113 1 -0.000011485 0.000015119 0.000007181 114 1 -0.000003162 0.000003352 0.000001987 115 1 0.000009416 -0.000009757 -0.000001755 116 33 -0.000020362 -0.000017389 -0.000015782 117 33 0.000005743 -0.000029211 0.000016034 118 6 -0.000009766 -0.000005963 -0.000007449 119 50 0.000066522 0.000007333 0.000008280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066522 RMS 0.000008952 Leave Link 716 at Thu Oct 12 07:29:40 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 0.000124322 RMS 0.000016060 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 = .16060D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.37D-07 DEPred=-3.57D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 6.91D-03 DXMaxT set to 8.51D-02 ITU= 0 0 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00226 0.00227 0.00229 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00231 0.00233 Eigenvalues --- 0.00234 0.00236 0.00239 0.00250 0.00263 Eigenvalues --- 0.00279 0.00307 0.00353 0.00441 0.00565 Eigenvalues --- 0.00649 0.00805 0.00833 0.01007 0.01013 Eigenvalues --- 0.01153 0.01209 0.01232 0.01294 0.01297 Eigenvalues --- 0.01349 0.01388 0.01478 0.01596 0.01677 Eigenvalues --- 0.01805 0.01932 0.02017 0.02063 0.02107 Eigenvalues --- 0.02117 0.02118 0.02127 0.02132 0.02137 Eigenvalues --- 0.02142 0.02156 0.02159 0.02161 0.02169 Eigenvalues --- 0.02185 0.02187 0.02193 0.02202 0.02206 Eigenvalues --- 0.02266 0.02435 0.02634 0.02846 0.03312 Eigenvalues --- 0.03513 0.03631 0.03656 0.03758 0.03812 Eigenvalues --- 0.03857 0.03963 0.04072 0.04247 0.04812 Eigenvalues --- 0.04834 0.04837 0.04867 0.04877 0.04903 Eigenvalues --- 0.04926 0.04944 0.05114 0.05275 0.05334 Eigenvalues --- 0.05343 0.05357 0.05372 0.05384 0.05389 Eigenvalues --- 0.05410 0.05413 0.05422 0.05428 0.05429 Eigenvalues --- 0.05446 0.05453 0.05466 0.05472 0.05498 Eigenvalues --- 0.05502 0.05526 0.05539 0.05541 0.05552 Eigenvalues --- 0.05555 0.05567 0.05572 0.05573 0.05579 Eigenvalues --- 0.05580 0.05585 0.05591 0.05609 0.05616 Eigenvalues --- 0.05627 0.05642 0.05672 0.05734 0.05750 Eigenvalues --- 0.05832 0.05904 0.06282 0.07025 0.07451 Eigenvalues --- 0.08144 0.09153 0.10408 0.11525 0.12853 Eigenvalues --- 0.13004 0.14256 0.14609 0.14653 0.15234 Eigenvalues --- 0.15478 0.15575 0.15806 0.15961 0.15980 Eigenvalues --- 0.15992 0.15994 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16007 0.16009 0.16015 0.16021 Eigenvalues --- 0.16027 0.16029 0.16034 0.16039 0.16056 Eigenvalues --- 0.16067 0.16091 0.16095 0.16128 0.16147 Eigenvalues --- 0.16182 0.16210 0.16275 0.16331 0.16596 Eigenvalues --- 0.16728 0.16958 0.17267 0.17377 0.17614 Eigenvalues --- 0.18091 0.18137 0.18333 0.18393 0.18437 Eigenvalues --- 0.18632 0.18888 0.19233 0.19658 0.20860 Eigenvalues --- 0.21152 0.22063 0.22107 0.22138 0.22192 Eigenvalues --- 0.22567 0.23398 0.23512 0.23555 0.23649 Eigenvalues --- 0.23779 0.24490 0.24705 0.24962 0.25198 Eigenvalues --- 0.25271 0.25411 0.26444 0.26940 0.27565 Eigenvalues --- 0.27839 0.28161 0.28254 0.28277 0.28325 Eigenvalues --- 0.28359 0.28378 0.28396 0.28412 0.28434 Eigenvalues --- 0.28456 0.28475 0.28497 0.28532 0.28661 Eigenvalues --- 0.28705 0.29257 0.29549 0.29814 0.29935 Eigenvalues --- 0.30159 0.30246 0.30698 0.30758 0.30995 Eigenvalues --- 0.32841 0.33443 0.33515 0.33645 0.33760 Eigenvalues --- 0.33777 0.33783 0.33796 0.33802 0.33806 Eigenvalues --- 0.33816 0.33823 0.33824 0.33825 0.33827 Eigenvalues --- 0.33829 0.33832 0.33840 0.33842 0.33849 Eigenvalues --- 0.33851 0.33864 0.33867 0.33869 0.33878 Eigenvalues --- 0.33884 0.33896 0.33898 0.33904 0.33921 Eigenvalues --- 0.33932 0.33936 0.33937 0.33942 0.33946 Eigenvalues --- 0.33955 0.33968 0.33989 0.34005 0.34052 Eigenvalues --- 0.34071 0.34098 0.34125 0.34142 0.34172 Eigenvalues --- 0.34186 0.34204 0.34225 0.34269 0.34314 Eigenvalues --- 0.34413 0.34521 0.34568 0.34693 0.34812 Eigenvalues --- 0.34910 0.34927 0.34939 0.34941 0.34944 Eigenvalues --- 0.34973 0.34986 0.34996 0.35026 0.35076 Eigenvalues --- 0.35089 0.35122 0.35223 0.35509 0.36564 Eigenvalues --- 0.37326 0.38983 0.39702 0.40048 0.40342 Eigenvalues --- 0.41086 0.42516 0.42811 0.43220 0.43479 Eigenvalues --- 0.44132 0.44514 0.45256 0.45396 0.45464 Eigenvalues --- 0.45534 0.45615 0.45685 0.45737 0.45829 Eigenvalues --- 0.46445 0.46699 0.46714 0.46867 0.47085 Eigenvalues --- 0.53091 0.61684 0.86867 0.95144 1.00438 Eigenvalues --- 2.17934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.24877738D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.11D-06 SmlDif= 1.00D-05 RMS Error= 0.2860720598D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68317 0.37742 -0.03330 -0.04931 0.02201 Iteration 1 RMS(Cart)= 0.00095735 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 5.34D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68305 0.00001 0.00001 0.00000 0.00001 2.68306 R2 2.67944 -0.00001 -0.00001 0.00007 0.00006 2.67950 R3 3.73571 0.00001 0.00007 -0.00005 0.00002 3.73574 R4 2.65053 0.00002 0.00001 0.00000 0.00001 2.65053 R5 2.88445 0.00001 0.00001 -0.00002 0.00000 2.88445 R6 2.05679 -0.00001 -0.00001 0.00000 0.00000 2.05679 R7 2.63071 -0.00001 0.00000 -0.00003 -0.00002 2.63069 R8 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R9 2.63138 0.00000 0.00000 -0.00001 -0.00001 2.63137 R10 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R11 2.64858 0.00001 -0.00001 0.00003 0.00002 2.64860 R12 2.87992 -0.00002 0.00000 -0.00001 -0.00002 2.87990 R13 2.07063 0.00001 -0.00001 0.00003 0.00002 2.07064 R14 2.91122 -0.00001 0.00001 -0.00002 -0.00002 2.91120 R15 2.91071 -0.00001 0.00000 0.00001 0.00000 2.91071 R16 2.06985 0.00000 0.00000 -0.00002 -0.00002 2.06983 R17 2.07705 0.00000 0.00000 0.00001 0.00000 2.07705 R18 2.07579 0.00000 0.00000 -0.00001 -0.00001 2.07579 R19 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R20 2.07620 0.00000 0.00000 -0.00001 -0.00001 2.07619 R21 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 R22 2.06994 0.00000 0.00000 -0.00002 -0.00001 2.06993 R23 2.91231 -0.00001 0.00000 -0.00001 -0.00001 2.91230 R24 2.91116 0.00000 -0.00001 0.00002 0.00002 2.91117 R25 2.07125 0.00000 0.00000 0.00001 0.00001 2.07126 R26 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R27 2.07510 -0.00001 0.00000 0.00000 0.00000 2.07510 R28 2.07437 0.00000 0.00000 0.00000 0.00000 2.07436 R29 2.07621 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.02153 D253 -0.02380 0.00001 -0.00006 0.00020 0.00014 -0.02366 D254 3.11993 0.00000 0.00003 0.00000 0.00004 3.11996 D255 -3.06636 0.00000 0.00038 0.00015 0.00053 -3.06583 D256 1.15397 0.00001 0.00037 0.00025 0.00062 1.15458 D257 -1.02666 0.00001 0.00037 0.00020 0.00058 -1.02608 D258 0.07297 0.00000 0.00029 0.00035 0.00064 0.07361 D259 -1.98989 0.00001 0.00027 0.00045 0.00073 -1.98916 D260 2.11268 0.00001 0.00028 0.00041 0.00069 2.11336 D261 0.04599 0.00000 -0.00001 -0.00010 -0.00011 0.04588 D262 -3.13442 0.00001 0.00006 -0.00013 -0.00007 -3.13449 D263 -3.09329 -0.00001 0.00009 -0.00031 -0.00022 -3.09351 D264 0.00949 0.00001 0.00016 -0.00034 -0.00018 0.00930 D265 1.03558 0.00000 -0.00008 0.00047 0.00039 1.03597 D266 -1.07082 0.00000 -0.00008 0.00047 0.00039 -1.07043 D267 3.12824 0.00000 -0.00008 0.00045 0.00037 3.12861 D268 -1.04200 0.00000 -0.00010 0.00053 0.00043 -1.04157 D269 3.13479 0.00000 -0.00010 0.00053 0.00043 3.13522 D270 1.05066 0.00000 -0.00010 0.00051 0.00041 1.05108 D271 -3.06623 0.00000 -0.00011 0.00055 0.00045 -3.06579 D272 1.11055 0.00000 -0.00011 0.00056 0.00045 1.11100 D273 -0.97357 0.00000 -0.00011 0.00054 0.00043 -0.97314 D274 -0.98514 0.00000 -0.00008 0.00015 0.00007 -0.98507 D275 -3.08068 0.00000 -0.00008 0.00015 0.00007 -3.08061 D276 1.11579 0.00000 -0.00008 0.00014 0.00006 1.11586 D277 1.07941 0.00000 -0.00008 0.00021 0.00012 1.07953 D278 -1.01613 0.00000 -0.00009 0.00021 0.00013 -1.01600 D279 -3.10284 0.00000 -0.00008 0.00020 0.00012 -3.10272 D280 3.11366 0.00000 -0.00008 0.00016 0.00008 3.11374 D281 1.01812 0.00000 -0.00008 0.00017 0.00009 1.01820 D282 -1.06859 0.00000 -0.00008 0.00015 0.00008 -1.06852 D283 -0.89117 0.00000 0.00009 -0.00018 -0.00009 -0.89126 D284 -2.98699 0.00000 0.00008 -0.00015 -0.00007 -2.98706 D285 1.22401 0.00000 0.00008 -0.00014 -0.00006 1.22394 D286 1.16804 0.00000 0.00008 -0.00020 -0.00013 1.16791 D287 -0.92778 0.00000 0.00008 -0.00018 -0.00010 -0.92788 D288 -2.99997 0.00000 0.00007 -0.00017 -0.00010 -3.00007 D289 -3.09870 0.00000 0.00009 -0.00027 -0.00018 -3.09887 D290 1.08867 0.00000 0.00009 -0.00024 -0.00015 1.08852 D291 -0.98352 0.00000 0.00009 -0.00024 -0.00015 -0.98367 D292 0.98437 0.00000 -0.00019 0.00050 0.00031 0.98469 D293 -1.10987 -0.00001 -0.00017 0.00045 0.00028 -1.10959 D294 3.08320 0.00000 -0.00018 0.00046 0.00028 3.08348 D295 -1.03771 0.00000 -0.00019 0.00055 0.00036 -1.03734 D296 -3.13195 0.00000 -0.00017 0.00050 0.00032 -3.13162 D297 1.06112 0.00000 -0.00018 0.00051 0.00033 1.06145 D298 -3.04192 0.00001 -0.00020 0.00062 0.00042 -3.04150 D299 1.14703 0.00000 -0.00018 0.00056 0.00038 1.14741 D300 -0.94309 0.00001 -0.00019 0.00058 0.00039 -0.94271 D301 -3.04329 -0.00002 0.00008 0.00035 0.00043 -3.04286 D302 -0.18856 -0.00002 0.00039 -0.00046 -0.00007 -0.18863 D303 -2.08658 0.00001 -0.00002 0.00009 0.00007 -2.08651 D304 1.09609 -0.00001 -0.00010 0.00013 0.00003 1.09612 D305 -0.44614 -0.00003 0.00002 -0.00033 -0.00031 -0.44645 D306 2.73653 -0.00005 -0.00005 -0.00029 -0.00035 2.73619 D307 -2.64655 0.00000 -0.00013 0.00015 0.00001 -2.64654 D308 1.91698 0.00006 -0.00014 0.00038 0.00024 1.91721 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005344 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-2.667789D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 07:29:52 2017, MaxMem= 2147483648 cpu: 80.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.16D-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 6 0 -3.637513 -0.372657 -1.086974 2 6 0 -3.938972 -1.748702 -1.264458 3 6 0 -5.199980 -2.098687 -1.769100 4 1 0 -5.436919 -3.151165 -1.913255 5 6 0 -6.155953 -1.133113 -2.071954 6 1 0 -7.133165 -1.429610 -2.450224 7 6 0 -5.854798 0.213434 -1.884722 8 1 0 -6.601067 0.971433 -2.115327 9 6 0 -4.600507 0.617549 -1.407373 10 6 0 -4.351161 2.110330 -1.228641 11 1 0 -3.286976 2.242111 -1.003285 12 6 0 -5.151628 2.670672 -0.037617 13 1 0 -4.886306 2.153674 0.890829 14 1 0 -6.230340 2.550675 -0.211000 15 1 0 -4.940108 3.741036 0.089628 16 6 0 -4.633696 2.908300 -2.515452 17 1 0 -4.050264 2.514566 -3.357737 18 1 0 -4.365502 3.963167 -2.365759 19 1 0 -5.697453 2.867706 -2.785862 20 6 0 -2.974721 -2.884749 -0.933603 21 1 0 -2.134930 -2.458529 -0.374234 22 6 0 -3.606951 -3.968441 -0.038645 23 1 0 -4.032571 -3.529670 0.871126 24 1 0 -2.840320 -4.699487 0.252305 25 1 0 -4.404488 -4.512299 -0.562060 26 6 0 -2.400780 -3.509282 -2.219594 27 1 0 -1.898478 -2.750277 -2.833237 28 1 0 -3.203333 -3.958722 -2.820447 29 1 0 -1.672718 -4.295050 -1.971828 30 6 0 -2.344675 1.083301 1.362003 31 6 0 -1.872484 2.394284 1.626909 32 6 0 -2.367932 3.069694 2.751989 33 1 0 -2.023167 4.083048 2.947270 34 6 0 -3.287874 2.477921 3.611572 35 1 0 -3.668508 3.026192 4.471937 36 6 0 -3.704086 1.172636 3.369414 37 1 0 -4.404347 0.693833 4.051078 38 6 0 -3.239126 0.447398 2.262418 39 6 0 -0.866664 3.144836 0.757026 40 1 0 -0.504254 2.467481 -0.023733 41 6 0 0.357413 3.599520 1.577820 42 1 0 0.856933 2.742460 2.044150 43 1 0 0.064085 4.310492 2.361903 44 1 0 1.077759 4.100792 0.919955 45 6 0 -1.522704 4.359351 0.068086 46 1 0 -2.380378 4.061794 -0.545224 47 1 0 -0.794120 4.866137 -0.578517 48 1 0 -1.873564 5.080271 0.818891 49 6 0 -3.741664 -0.985056 2.116038 50 1 0 -3.197139 -1.457260 1.294459 51 6 0 -5.246942 -1.021224 1.786064 52 1 0 -5.470759 -0.470970 0.867789 53 1 0 -5.820626 -0.575738 2.610597 54 1 0 -5.583259 -2.058623 1.657841 55 6 0 -3.460301 -1.820133 3.383191 56 1 0 -2.407017 -1.757873 3.676292 57 1 0 -3.710388 -2.873482 3.196162 58 1 0 -4.073790 -1.474859 4.225689 59 6 0 3.286943 0.554724 -1.154892 60 6 0 3.711025 1.862775 -1.518792 61 6 0 4.763322 2.013576 -2.431582 62 1 0 5.095040 3.010527 -2.711433 63 6 0 5.404590 0.905631 -2.982388 64 1 0 6.230569 1.040412 -3.679324 65 6 0 4.976025 -0.371392 -2.640062 66 1 0 5.467777 -1.238638 -3.077899 67 6 0 3.915503 -0.573963 -1.741311 68 6 0 3.519442 -2.024333 -1.475068 69 1 0 2.646234 -2.033261 -0.821994 70 6 0 4.631377 -2.793222 -0.735575 71 1 0 4.862592 -2.318227 0.222973 72 1 0 5.545924 -2.826952 -1.343686 73 1 0 4.310096 -3.825525 -0.541123 74 6 0 3.127128 -2.754560 -2.776561 75 1 0 2.340776 -2.211025 -3.317139 76 1 0 2.757264 -3.762826 -2.543248 77 1 0 3.989789 -2.856915 -3.447617 78 6 0 1.745609 3.401903 -1.802945 79 1 0 1.047255 2.555359 -1.775560 80 1 0 2.012778 3.592183 -2.851457 81 1 0 1.224672 4.284839 -1.409269 82 6 0 3.014319 3.107608 -0.975263 83 1 0 2.686636 2.882722 0.047891 84 6 0 3.900184 4.361984 -0.894030 85 1 0 4.839775 4.152312 -0.366807 86 1 0 3.363464 5.151943 -0.351854 87 1 0 4.143825 4.754602 -1.890738 88 6 0 2.233513 -2.227621 1.743029 89 6 0 2.965968 -3.070536 2.590883 90 1 0 2.581763 -4.060535 2.823935 91 6 0 4.180365 -2.665324 3.140704 92 1 0 4.739915 -3.337715 3.789273 93 6 0 4.664061 -1.392874 2.860066 94 1 0 5.607493 -1.066042 3.294115 95 6 0 3.962287 -0.509842 2.024198 96 6 0 4.579006 0.873864 1.815687 97 1 0 3.894220 1.476251 1.212478 98 6 0 5.913153 0.790990 1.049522 99 1 0 5.771600 0.329434 0.066458 100 1 0 6.646836 0.199197 1.614507 101 1 0 6.326594 1.798118 0.902418 102 6 0 4.749388 1.619156 3.154894 103 1 0 3.789748 1.699246 3.682171 104 1 0 5.135129 2.631809 2.972906 105 1 0 5.458503 1.099764 3.813288 106 6 0 0.887232 -2.706908 1.224218 107 1 0 0.763447 -2.279848 0.214120 108 6 0 0.744274 -4.227851 1.055961 109 1 0 1.576641 -4.645171 0.474861 110 1 0 -0.195638 -4.447352 0.532706 111 1 0 0.709154 -4.740870 2.026437 112 6 0 -0.250619 -2.144996 2.089851 113 1 0 -0.217388 -1.050270 2.133696 114 1 0 -0.163336 -2.535812 3.112932 115 1 0 -1.226572 -2.438759 1.686003 116 33 0 -1.890810 0.211853 -0.369076 117 33 0 1.831542 0.404863 0.244158 118 6 0 2.745512 -0.939988 1.434497 119 50 0 0.150506 -0.704275 -1.586491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735958 0.0391607 0.0365202 Leave Link 202 at Thu Oct 12 07:29:53 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.9967244197 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= -0.3451081301 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.6516162896 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 07:29:53 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132607 LenP2D= 276331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8584460469 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 07:35:26 2017, MaxMem= 2147483648 cpu: 2631.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 07:35:26 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000039 0.000021 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. Leave Link 401 at Thu Oct 12 07:35:33 2017, MaxMem= 2147483648 cpu: 52.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64919154553 DIIS: error= 2.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64919154553 IErMin= 1 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=1.21D-04 OVMax= 2.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 E= -6346.64919549620 Delta-E= -0.000003950674 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919549620 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01 0.990D+00 Coeff: 0.103D-01 0.990D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=8.37D-05 DE=-3.95D-06 OVMax= 2.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 9.38D-01 E= -6346.64919534708 Delta-E= 0.000000149123 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919549620 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 7.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.711D+00 0.290D+00 Coeff: -0.120D-02 0.711D+00 0.290D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=8.38D-05 DE= 1.49D-07 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 9.74D-01 3.44D-01 E= -6346.64919550847 Delta-E= -0.000000161388 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919550847 IErMin= 4 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.453D+00 0.232D+00 0.317D+00 Coeff: -0.194D-02 0.453D+00 0.232D+00 0.317D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.38D-05 DE=-1.61D-07 OVMax= 9.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.27D-08 CP: 1.00D+00 9.73D-01 3.73D-01 3.30D-01 E= -6346.64919552830 Delta-E= -0.000000019831 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919552830 IErMin= 5 ErrMin= 8.88D-07 ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.247D+00 0.138D+00 0.257D+00 0.360D+00 Coeff: -0.125D-02 0.247D+00 0.138D+00 0.257D+00 0.360D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=1.23D-05 DE=-1.98D-08 OVMax= 3.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 9.76D-01 3.52D-01 4.45D-01 3.57D-01 E= -6346.64919553072 Delta-E= -0.000000002425 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919553072 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-03 0.110D+00 0.654D-01 0.138D+00 0.281D+00 0.407D+00 Coeff: -0.588D-03 0.110D+00 0.654D-01 0.138D+00 0.281D+00 0.407D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=3.84D-06 DE=-2.42D-09 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.64D-09 CP: 1.00D+00 9.76D-01 3.58D-01 4.05D-01 4.16D-01 CP: 5.13D-01 E= -6346.64919553212 Delta-E= -0.000000001399 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64919553212 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.343D-01 0.225D-01 0.520D-01 0.142D+00 0.299D+00 Coeff-Com: 0.451D+00 Coeff: -0.197D-03 0.343D-01 0.225D-01 0.520D-01 0.142D+00 0.299D+00 Coeff: 0.451D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=9.58D-07 DE=-1.40D-09 OVMax= 2.27D-06 SCF Done: E(RB97D) = -6346.64919553 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0026 KE= 6.329964564675D+03 PE=-3.396516434127D+04 EE= 1.182689896478D+04 Leave Link 502 at Thu Oct 12 07:39:58 2017, MaxMem= 2147483648 cpu: 2000.4 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132607 LenP2D= 276331. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 07:40:02 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 Thu Oct 12 07:40:02 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 07:41:09 2017, MaxMem= 2147483648 cpu: 531.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.80918281D-01-2.28886591D-01 1.26836392D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031126 0.000025665 0.000021906 2 6 0.000005585 -0.000006963 0.000029141 3 6 -0.000006935 -0.000007664 -0.000011348 4 1 -0.000000486 -0.000000435 0.000002781 5 6 0.000001033 -0.000001949 0.000003285 6 1 -0.000001170 -0.000001330 -0.000002529 7 6 -0.000000450 -0.000003157 0.000007045 8 1 -0.000001527 -0.000004378 -0.000005436 9 6 -0.000009157 -0.000002239 0.000017762 10 6 0.000004191 -0.000000367 -0.000017132 11 1 0.000001701 0.000004189 0.000001850 12 6 -0.000000178 -0.000012619 0.000001638 13 1 -0.000001979 0.000003771 -0.000005196 14 1 0.000002525 -0.000001774 0.000001673 15 1 -0.000000693 0.000001586 0.000002557 16 6 0.000000927 -0.000004986 0.000002341 17 1 0.000000070 -0.000001656 0.000002153 18 1 -0.000003173 -0.000003498 0.000002943 19 1 -0.000000435 0.000001329 -0.000000394 20 6 -0.000000776 -0.000000189 -0.000010519 21 1 0.000002149 -0.000002038 -0.000012718 22 6 0.000000566 0.000000921 0.000000800 23 1 0.000002840 -0.000007745 -0.000001841 24 1 0.000001746 -0.000002198 0.000003432 25 1 0.000001076 0.000003201 -0.000002040 26 6 0.000003850 0.000000145 0.000002394 27 1 0.000004453 0.000001001 0.000004353 28 1 0.000003220 -0.000000335 -0.000002444 29 1 0.000001525 -0.000001155 0.000003131 30 6 0.000021271 0.000033974 -0.000012209 31 6 -0.000001227 -0.000013904 0.000006725 32 6 -0.000003657 -0.000008839 0.000001468 33 1 -0.000008461 0.000002548 0.000001030 34 6 0.000002586 0.000002994 0.000006247 35 1 0.000000555 0.000002242 -0.000000546 36 6 -0.000013309 -0.000007800 0.000005936 37 1 0.000004669 -0.000006295 0.000001216 38 6 0.000004086 0.000002549 0.000001929 39 6 -0.000017770 -0.000000970 0.000001049 40 1 0.000000411 -0.000012503 -0.000010671 41 6 -0.000009621 -0.000006819 0.000001166 42 1 0.000007190 0.000003372 0.000000514 43 1 -0.000001877 -0.000003181 -0.000005065 44 1 0.000010658 -0.000004047 -0.000008908 45 6 0.000002528 -0.000009450 0.000003327 46 1 0.000001142 0.000002238 -0.000001743 47 1 -0.000003772 0.000002504 0.000003107 48 1 0.000000225 0.000001883 -0.000003696 49 6 -0.000002404 -0.000007534 -0.000000356 50 1 0.000005193 -0.000004134 -0.000010162 51 6 0.000000894 0.000003342 0.000004730 52 1 0.000001371 -0.000001774 -0.000008770 53 1 -0.000002534 0.000003605 0.000004031 54 1 0.000001821 0.000004181 -0.000002512 55 6 -0.000009153 -0.000000418 -0.000003742 56 1 0.000004259 0.000000538 -0.000000628 57 1 0.000001340 0.000005280 -0.000000304 58 1 -0.000000709 0.000002976 0.000003481 59 6 0.000004954 -0.000037741 -0.000020460 60 6 -0.000001024 0.000028812 -0.000018218 61 6 -0.000008140 0.000005575 0.000016851 62 1 -0.000003019 0.000003574 -0.000002123 63 6 -0.000001199 -0.000014566 -0.000010734 64 1 0.000002563 0.000002797 0.000003983 65 6 0.000010306 0.000012034 -0.000008040 66 1 -0.000003694 0.000000933 0.000000950 67 6 -0.000005970 0.000020058 0.000002078 68 6 0.000005976 0.000017900 0.000037528 69 1 -0.000015529 0.000003311 0.000000413 70 6 -0.000013394 -0.000002658 -0.000009553 71 1 0.000001723 0.000011180 0.000008973 72 1 -0.000000915 -0.000004441 0.000003510 73 1 0.000004958 0.000003311 -0.000003674 74 6 0.000000234 -0.000010206 -0.000019119 75 1 0.000002470 -0.000000190 0.000001875 76 1 -0.000002508 -0.000000659 -0.000002401 77 1 -0.000002485 0.000007514 0.000002692 78 6 0.000001074 0.000005380 0.000010759 79 1 -0.000005549 0.000002539 -0.000005317 80 1 0.000003497 -0.000002577 -0.000003695 81 1 -0.000000392 -0.000005824 0.000001181 82 6 0.000015811 0.000010196 -0.000010310 83 1 -0.000005578 -0.000001516 0.000005737 84 6 -0.000008543 -0.000005490 -0.000002531 85 1 -0.000001128 0.000005192 -0.000000089 86 1 -0.000000810 -0.000000583 -0.000000318 87 1 -0.000004315 -0.000003112 -0.000002488 88 6 -0.000006194 -0.000013700 -0.000009909 89 6 -0.000006277 0.000006517 0.000002209 90 1 0.000002449 0.000000213 -0.000000969 91 6 0.000003298 0.000006694 0.000003358 92 1 0.000001993 0.000001378 0.000000187 93 6 0.000007825 0.000001341 -0.000008112 94 1 -0.000002319 -0.000001220 0.000004977 95 6 0.000005338 0.000004082 -0.000019149 96 6 0.000007956 0.000012748 0.000004485 97 1 -0.000005094 -0.000000635 0.000000048 98 6 0.000000549 -0.000001764 -0.000008823 99 1 0.000006142 0.000003904 0.000011203 100 1 -0.000002945 0.000002147 0.000003459 101 1 0.000001448 0.000000483 0.000002937 102 6 -0.000005316 -0.000006515 -0.000003025 103 1 0.000001939 0.000003556 0.000001483 104 1 -0.000000507 -0.000001956 -0.000003081 105 1 0.000004001 0.000002473 0.000001512 106 6 0.000017155 -0.000014199 -0.000030492 107 1 0.000010552 -0.000000692 0.000012598 108 6 -0.000004473 -0.000004642 0.000014967 109 1 -0.000004110 0.000005325 0.000007226 110 1 -0.000001619 0.000005541 -0.000004999 111 1 0.000005599 -0.000000512 -0.000002977 112 6 -0.000003991 -0.000001427 0.000020225 113 1 -0.000007052 0.000010870 0.000008694 114 1 -0.000002895 0.000004142 -0.000000465 115 1 0.000002874 -0.000009917 -0.000009930 116 33 0.000006230 -0.000003948 0.000000154 117 33 -0.000001088 -0.000023791 -0.000012136 118 6 -0.000000855 -0.000004702 0.000004034 119 50 0.000024936 0.000005779 0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037741 RMS 0.000008293 Leave Link 716 at Thu Oct 12 07:41:09 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 0.000071137 RMS 0.000010136 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 = .10136D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.15D-07 DEPred=-2.67D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 5.87D-03 DXMaxT set to 8.51D-02 ITU= 0 0 0 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00225 0.00228 0.00228 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00235 0.00235 0.00241 0.00250 0.00262 Eigenvalues --- 0.00278 0.00306 0.00360 0.00445 0.00545 Eigenvalues --- 0.00628 0.00811 0.00901 0.01008 0.01026 Eigenvalues --- 0.01155 0.01209 0.01213 0.01294 0.01301 Eigenvalues --- 0.01353 0.01388 0.01578 0.01636 0.01668 Eigenvalues --- 0.01862 0.01932 0.02062 0.02089 0.02114 Eigenvalues --- 0.02117 0.02121 0.02128 0.02134 0.02137 Eigenvalues --- 0.02145 0.02156 0.02160 0.02166 0.02174 Eigenvalues --- 0.02181 0.02190 0.02200 0.02206 0.02265 Eigenvalues --- 0.02393 0.02451 0.02681 0.02927 0.03309 Eigenvalues --- 0.03521 0.03636 0.03690 0.03755 0.03836 Eigenvalues --- 0.03889 0.03944 0.04142 0.04265 0.04822 Eigenvalues --- 0.04834 0.04838 0.04872 0.04877 0.04917 Eigenvalues --- 0.04931 0.04954 0.05261 0.05294 0.05340 Eigenvalues --- 0.05343 0.05366 0.05371 0.05384 0.05387 Eigenvalues --- 0.05408 0.05412 0.05426 0.05428 0.05433 Eigenvalues --- 0.05452 0.05459 0.05468 0.05473 0.05496 Eigenvalues --- 0.05518 0.05527 0.05538 0.05543 0.05553 Eigenvalues --- 0.05555 0.05568 0.05572 0.05575 0.05578 Eigenvalues --- 0.05581 0.05586 0.05590 0.05611 0.05619 Eigenvalues --- 0.05626 0.05643 0.05663 0.05737 0.05774 Eigenvalues --- 0.05831 0.05935 0.06514 0.07015 0.07308 Eigenvalues --- 0.08242 0.09268 0.10155 0.11583 0.12699 Eigenvalues --- 0.13378 0.14447 0.14613 0.14714 0.15223 Eigenvalues --- 0.15476 0.15596 0.15802 0.15942 0.15980 Eigenvalues --- 0.15992 0.15994 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16007 0.16008 0.16014 0.16018 0.16022 Eigenvalues --- 0.16027 0.16032 0.16037 0.16041 0.16054 Eigenvalues --- 0.16069 0.16089 0.16094 0.16098 0.16179 Eigenvalues --- 0.16194 0.16258 0.16279 0.16382 0.16538 Eigenvalues --- 0.16702 0.16903 0.17255 0.17347 0.17717 Eigenvalues --- 0.17998 0.18174 0.18341 0.18407 0.18503 Eigenvalues --- 0.18675 0.18917 0.19237 0.19641 0.20789 Eigenvalues --- 0.21077 0.22090 0.22105 0.22138 0.22178 Eigenvalues --- 0.22840 0.23348 0.23528 0.23551 0.23651 Eigenvalues --- 0.23777 0.24547 0.24836 0.24949 0.25079 Eigenvalues --- 0.25246 0.26137 0.26499 0.26783 0.27521 Eigenvalues --- 0.28079 0.28234 0.28253 0.28284 0.28317 Eigenvalues --- 0.28357 0.28380 0.28396 0.28409 0.28445 Eigenvalues --- 0.28475 0.28481 0.28502 0.28578 0.28632 Eigenvalues --- 0.28713 0.29243 0.29549 0.29843 0.29969 Eigenvalues --- 0.30017 0.30295 0.30577 0.30733 0.31012 Eigenvalues --- 0.32913 0.33313 0.33570 0.33630 0.33760 Eigenvalues --- 0.33778 0.33785 0.33796 0.33801 0.33808 Eigenvalues --- 0.33813 0.33823 0.33824 0.33825 0.33828 Eigenvalues --- 0.33829 0.33832 0.33840 0.33843 0.33851 Eigenvalues --- 0.33855 0.33862 0.33867 0.33869 0.33880 Eigenvalues --- 0.33884 0.33895 0.33899 0.33906 0.33912 Eigenvalues --- 0.33932 0.33936 0.33938 0.33945 0.33947 Eigenvalues --- 0.33954 0.33972 0.33993 0.34004 0.34055 Eigenvalues --- 0.34070 0.34106 0.34121 0.34150 0.34177 Eigenvalues --- 0.34186 0.34193 0.34218 0.34286 0.34326 Eigenvalues --- 0.34372 0.34457 0.34589 0.34633 0.34824 Eigenvalues --- 0.34910 0.34927 0.34939 0.34942 0.34943 Eigenvalues --- 0.34981 0.34990 0.34999 0.35025 0.35062 Eigenvalues --- 0.35080 0.35127 0.35215 0.35581 0.36802 Eigenvalues --- 0.37118 0.39366 0.39592 0.40063 0.40358 Eigenvalues --- 0.41144 0.42505 0.42860 0.43320 0.43473 Eigenvalues --- 0.44396 0.44960 0.45130 0.45401 0.45481 Eigenvalues --- 0.45504 0.45609 0.45654 0.45732 0.45877 Eigenvalues --- 0.46627 0.46703 0.46845 0.46973 0.47528 Eigenvalues --- 0.53625 0.61885 0.85678 0.91915 1.02919 Eigenvalues --- 2.16106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.05461711D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.14D-07 SmlDif= 1.00D-05 RMS Error= 0.1986919549D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75332 0.20599 0.01802 -0.00502 0.02770 Iteration 1 RMS(Cart)= 0.00065487 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.52D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68306 0.00001 0.00000 -0.00001 -0.00001 2.68306 R2 2.67950 -0.00001 -0.00002 0.00003 0.00002 2.67951 R3 3.73574 0.00001 0.00001 -0.00007 -0.00006 3.73568 R4 2.65053 0.00001 0.00000 0.00001 0.00001 2.65055 R5 2.88445 0.00000 0.00000 0.00000 0.00000 2.88445 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.63069 0.00000 0.00001 -0.00001 -0.00001 2.63068 R8 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R9 2.63137 0.00000 0.00000 0.00000 0.00000 2.63137 R10 2.05682 0.00000 0.00000 -0.00001 0.00000 2.05681 R11 2.64860 0.00001 0.00000 0.00002 0.00002 2.64861 R12 2.87990 0.00000 0.00000 0.00001 0.00001 2.87991 R13 2.07064 0.00000 0.00000 0.00003 0.00002 2.07067 R14 2.91120 0.00000 0.00000 -0.00002 -0.00002 2.91119 R15 2.91071 -0.00001 0.00000 -0.00001 -0.00001 2.91070 R16 2.06983 -0.00001 0.00000 -0.00003 -0.00002 2.06980 R17 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 R18 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 R19 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R20 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 R21 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 R22 2.06993 -0.00001 0.00000 -0.00002 -0.00001 2.06991 R23 2.91230 0.00000 0.00000 -0.00001 -0.00001 2.91229 R24 2.91117 0.00000 0.00000 0.00001 0.00001 2.91118 R25 2.07126 -0.00001 0.00000 0.00000 0.00000 2.07126 R26 2.07595 0.00000 0.00000 0.00000 0.00000 2.07596 R27 2.07510 0.00000 0.00000 0.00000 0.00000 2.07509 R28 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 R29 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 R30 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D254 3.11996 0.00000 0.00000 0.00015 0.00016 3.12012 D255 -3.06583 0.00000 -0.00015 -0.00018 -0.00033 -3.06616 D256 1.15458 -0.00001 -0.00018 -0.00020 -0.00038 1.15420 D257 -1.02608 0.00000 -0.00016 -0.00013 -0.00029 -1.02637 D258 0.07361 -0.00001 -0.00020 -0.00037 -0.00056 0.07305 D259 -1.98916 -0.00002 -0.00023 -0.00039 -0.00062 -1.98978 D260 2.11336 -0.00001 -0.00021 -0.00032 -0.00053 2.11283 D261 0.04588 0.00000 0.00004 -0.00007 -0.00004 0.04584 D262 -3.13449 -0.00001 0.00005 -0.00043 -0.00038 -3.13486 D263 -3.09351 0.00001 0.00009 0.00011 0.00020 -3.09331 D264 0.00930 0.00000 0.00011 -0.00024 -0.00014 0.00917 D265 1.03597 0.00000 -0.00009 0.00029 0.00020 1.03617 D266 -1.07043 0.00000 -0.00009 0.00030 0.00021 -1.07022 D267 3.12861 0.00001 -0.00008 0.00032 0.00025 3.12886 D268 -1.04157 0.00000 -0.00010 0.00027 0.00017 -1.04140 D269 3.13522 0.00000 -0.00010 0.00028 0.00018 3.13540 D270 1.05108 0.00000 -0.00009 0.00031 0.00022 1.05129 D271 -3.06579 0.00000 -0.00011 0.00024 0.00013 -3.06566 D272 1.11100 0.00000 -0.00011 0.00025 0.00014 1.11114 D273 -0.97314 0.00000 -0.00010 0.00028 0.00018 -0.97297 D274 -0.98507 0.00000 -0.00001 0.00005 0.00004 -0.98503 D275 -3.08061 0.00000 -0.00002 0.00006 0.00004 -3.08057 D276 1.11586 0.00000 -0.00001 0.00008 0.00007 1.11592 D277 1.07953 0.00000 -0.00003 0.00010 0.00007 1.07960 D278 -1.01600 0.00000 -0.00003 0.00011 0.00007 -1.01593 D279 -3.10272 0.00000 -0.00003 0.00012 0.00010 -3.10262 D280 3.11374 0.00000 -0.00001 0.00014 0.00013 3.11387 D281 1.01820 0.00000 -0.00002 0.00015 0.00013 1.01833 D282 -1.06852 0.00000 -0.00001 0.00017 0.00016 -1.06836 D283 -0.89126 0.00000 0.00001 0.00003 0.00004 -0.89122 D284 -2.98706 0.00001 0.00001 0.00006 0.00007 -2.98698 D285 1.22394 0.00000 0.00000 0.00004 0.00004 1.22399 D286 1.16791 0.00000 0.00002 -0.00002 0.00001 1.16792 D287 -0.92788 0.00000 0.00002 0.00002 0.00004 -0.92784 D288 -3.00007 0.00000 0.00001 0.00000 0.00001 -3.00006 D289 -3.09887 0.00000 0.00004 -0.00005 -0.00001 -3.09889 D290 1.08852 0.00000 0.00003 -0.00002 0.00002 1.08854 D291 -0.98367 0.00000 0.00002 -0.00004 -0.00001 -0.98368 D292 0.98469 0.00000 -0.00006 0.00028 0.00023 0.98491 D293 -1.10959 0.00000 -0.00006 0.00020 0.00014 -1.10945 D294 3.08348 0.00000 -0.00005 0.00026 0.00021 3.08369 D295 -1.03734 0.00000 -0.00007 0.00032 0.00025 -1.03709 D296 -3.13162 0.00000 -0.00008 0.00024 0.00017 -3.13145 D297 1.06145 0.00000 -0.00007 0.00030 0.00023 1.06168 D298 -3.04150 0.00000 -0.00009 0.00036 0.00027 -3.04123 D299 1.14741 0.00000 -0.00009 0.00028 0.00019 1.14760 D300 -0.94271 0.00000 -0.00008 0.00033 0.00025 -0.94245 D301 -3.04286 -0.00001 -0.00010 0.00022 0.00012 -3.04274 D302 -0.18863 -0.00001 0.00014 -0.00040 -0.00026 -0.18889 D303 -2.08651 0.00000 -0.00001 -0.00034 -0.00035 -2.08686 D304 1.09612 0.00001 -0.00002 0.00004 0.00002 1.09614 D305 -0.44645 0.00001 0.00011 -0.00047 -0.00037 -0.44681 D306 2.73619 0.00002 0.00009 -0.00009 -0.00001 2.73618 D307 -2.64654 0.00004 -0.00004 0.00017 0.00013 -2.64641 D308 1.91721 0.00002 -0.00010 0.00013 0.00003 1.91725 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002520 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.284991D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 07:41:12 2017, MaxMem= 2147483648 cpu: 19.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.53D-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 6 0 -3.637673 -0.372220 -1.086802 2 6 0 -3.938946 -1.748222 -1.264904 3 6 0 -5.199834 -2.098139 -1.769914 4 1 0 -5.436637 -3.150576 -1.914581 5 6 0 -6.155826 -1.132531 -2.072583 6 1 0 -7.132907 -1.428970 -2.451242 7 6 0 -5.854818 0.213976 -1.884822 8 1 0 -6.601090 0.971969 -2.115422 9 6 0 -4.600664 0.618050 -1.407051 10 6 0 -4.351429 2.110807 -1.227925 11 1 0 -3.287310 2.242620 -1.002221 12 6 0 -5.152280 2.670779 -0.036997 13 1 0 -4.887161 2.153600 0.891392 14 1 0 -6.230932 2.550707 -0.210695 15 1 0 -4.940901 3.741135 0.090563 16 6 0 -4.633637 2.909109 -2.514595 17 1 0 -4.049957 2.515622 -3.356821 18 1 0 -4.365510 3.963934 -2.364518 19 1 0 -5.697320 2.868588 -2.785310 20 6 0 -2.974505 -2.884258 -0.934574 21 1 0 -2.134959 -2.458174 -0.374747 22 6 0 -3.606686 -3.968686 -0.040479 23 1 0 -4.032753 -3.530608 0.869417 24 1 0 -2.839925 -4.699671 0.250290 25 1 0 -4.403880 -4.512459 -0.564501 26 6 0 -2.400001 -3.507792 -2.220802 27 1 0 -1.897629 -2.748264 -2.833740 28 1 0 -3.202246 -3.956988 -2.822249 29 1 0 -1.671855 -4.293573 -1.973316 30 6 0 -2.344475 1.082680 1.362561 31 6 0 -1.872114 2.393457 1.627976 32 6 0 -2.367282 3.068406 2.753465 33 1 0 -2.022438 4.081656 2.949130 34 6 0 -3.287088 2.476323 3.612988 35 1 0 -3.667492 3.024242 4.473680 36 6 0 -3.703526 1.171215 3.370274 37 1 0 -4.403716 0.692153 4.051827 38 6 0 -3.238899 0.446486 2.262796 39 6 0 -0.866480 3.144201 0.758074 40 1 0 -0.504296 2.466972 -0.022918 41 6 0 0.357823 3.598650 1.578654 42 1 0 0.857257 2.741534 2.044962 43 1 0 0.064784 4.309748 2.362725 44 1 0 1.078186 4.099702 0.920628 45 6 0 -1.522658 4.358865 0.069523 46 1 0 -2.380358 4.061415 -0.543803 47 1 0 -0.794158 4.865865 -0.577002 48 1 0 -1.873498 5.079590 0.820522 49 6 0 -3.741904 -0.985727 2.115635 50 1 0 -3.197386 -1.457751 1.293938 51 6 0 -5.247129 -1.021172 1.785334 52 1 0 -5.470549 -0.470445 0.867249 53 1 0 -5.820811 -0.575811 2.609949 54 1 0 -5.583819 -2.058380 1.656577 55 6 0 -3.461156 -1.821484 3.382473 56 1 0 -2.407882 -1.759864 3.675769 57 1 0 -3.711737 -2.874623 3.194965 58 1 0 -4.074615 -1.476237 4.225008 59 6 0 3.286835 0.555073 -1.154988 60 6 0 3.710797 1.863233 -1.518699 61 6 0 4.763195 2.014245 -2.431342 62 1 0 5.094866 3.011259 -2.711023 63 6 0 5.404617 0.906428 -2.982236 64 1 0 6.230719 1.041380 -3.678993 65 6 0 4.976077 -0.370676 -2.640178 66 1 0 5.467907 -1.237824 -3.078114 67 6 0 3.915472 -0.573442 -1.741564 68 6 0 3.519274 -2.023804 -1.475568 69 1 0 2.645957 -2.032720 -0.822620 70 6 0 4.631054 -2.792927 -0.736073 71 1 0 4.862383 -2.317963 0.222472 72 1 0 5.545584 -2.826854 -1.344189 73 1 0 4.309576 -3.825164 -0.541624 74 6 0 3.127001 -2.753769 -2.777233 75 1 0 2.340603 -2.210155 -3.317660 76 1 0 2.757203 -3.762119 -2.544167 77 1 0 3.989655 -2.855889 -3.448328 78 6 0 1.745068 3.401926 -1.802771 79 1 0 1.046869 2.555246 -1.775487 80 1 0 2.012228 3.592324 -2.851267 81 1 0 1.223923 4.284712 -1.409048 82 6 0 3.013861 3.107912 -0.975121 83 1 0 2.686281 2.882906 0.048044 84 6 0 3.899367 4.362535 -0.893988 85 1 0 4.839084 4.153190 -0.366859 86 1 0 3.362460 5.152346 -0.351790 87 1 0 4.142759 4.755168 -1.890749 88 6 0 2.233560 -2.228058 1.742759 89 6 0 2.965929 -3.070954 2.590717 90 1 0 2.581667 -4.060922 2.823800 91 6 0 4.180323 -2.665787 3.140560 92 1 0 4.739785 -3.338149 3.789237 93 6 0 4.664136 -1.393401 2.859834 94 1 0 5.607513 -1.066585 3.294011 95 6 0 3.962478 -0.510385 2.023867 96 6 0 4.579206 0.873345 1.815507 97 1 0 3.894672 1.475645 1.211904 98 6 0 5.913758 0.790415 1.050051 99 1 0 5.772730 0.328903 0.066901 100 1 0 6.647067 0.198545 1.615439 101 1 0 6.327360 1.797519 0.903241 102 6 0 4.748941 1.618752 3.154725 103 1 0 3.789080 1.698804 3.681606 104 1 0 5.134657 2.631422 2.972803 105 1 0 5.457847 1.099502 3.813460 106 6 0 0.887248 -2.707361 1.224014 107 1 0 0.763500 -2.280379 0.213902 108 6 0 0.744205 -4.228310 1.055874 109 1 0 1.576557 -4.645699 0.474826 110 1 0 -0.195707 -4.447771 0.532588 111 1 0 0.709035 -4.741285 2.026372 112 6 0 -0.250636 -2.145377 2.089582 113 1 0 -0.217638 -1.050619 2.133215 114 1 0 -0.163326 -2.535964 3.112749 115 1 0 -1.226519 -2.439422 1.685764 116 33 0 -1.890903 0.212075 -0.368978 117 33 0 1.831641 0.404700 0.244241 118 6 0 2.745668 -0.940473 1.434157 119 50 0 0.150546 -0.703742 -1.586615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735958 0.0391599 0.0365218 Leave Link 202 at Thu Oct 12 07:41:12 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9461.9971088828 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= -0.3450922172 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.6520166656 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 07:41:13 2017, MaxMem= 2147483648 cpu: 1.0 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132606 LenP2D= 276336. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8584715390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 07:46:57 2017, MaxMem= 2147483648 cpu: 2714.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 07:46:57 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000004 -0.000004 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. Leave Link 401 at Thu Oct 12 07:47:04 2017, MaxMem= 2147483648 cpu: 52.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64919390461 DIIS: error= 1.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64919390461 IErMin= 1 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=8.39D-05 OVMax= 1.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 E= -6346.64919557743 Delta-E= -0.000001672821 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919557743 IErMin= 2 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-02 0.991D+00 Coeff: 0.920D-02 0.991D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=3.80D-05 DE=-1.67D-06 OVMax= 9.20D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 9.58D-01 E= -6346.64919553905 Delta-E= 0.000000038379 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919557743 IErMin= 2 ErrMin= 1.72D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.671D+00 0.330D+00 Coeff: -0.177D-02 0.671D+00 0.330D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.20D-05 DE= 3.84D-08 OVMax= 5.80D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 9.85D-01 3.67D-01 E= -6346.64919558739 Delta-E= -0.000000048343 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919558739 IErMin= 4 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.394D+00 0.233D+00 0.375D+00 Coeff: -0.166D-02 0.394D+00 0.233D+00 0.375D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=3.92D-06 DE=-4.83D-08 OVMax= 1.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 9.87D-01 3.59D-01 5.44D-01 E= -6346.64919559060 Delta-E= -0.000000003211 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919559060 IErMin= 5 ErrMin= 2.53D-07 ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-03 0.175D+00 0.111D+00 0.249D+00 0.465D+00 Coeff: -0.777D-03 0.175D+00 0.111D+00 0.249D+00 0.465D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=3.92D-06 DE=-3.21D-09 OVMax= 9.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.87D-01 3.65D-01 5.62D-01 5.53D-01 E= -6346.64919559024 Delta-E= 0.000000000366 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -6346.64919559060 IErMin= 6 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.830D-01 0.555D-01 0.143D+00 0.366D+00 0.352D+00 Coeff: -0.381D-03 0.830D-01 0.555D-01 0.143D+00 0.366D+00 0.352D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.62D-06 DE= 3.66D-10 OVMax= 7.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.55D-09 CP: 1.00D+00 9.87D-01 3.70D-01 5.49D-01 6.78D-01 CP: 3.22D-01 E= -6346.64919559044 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 9.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -6346.64919559060 IErMin= 7 ErrMin= 9.19D-08 ErrMax= 9.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 8.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.272D-01 0.196D-01 0.607D-01 0.200D+00 0.314D+00 Coeff-Com: 0.379D+00 Coeff: -0.137D-03 0.272D-01 0.196D-01 0.607D-01 0.200D+00 0.314D+00 Coeff: 0.379D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=1.28D-06 DE=-2.02D-10 OVMax= 3.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-09 CP: 1.00D+00 9.87D-01 3.71D-01 5.57D-01 6.36D-01 CP: 5.52D-01 4.22D-01 E= -6346.64919559084 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64919559084 IErMin= 8 ErrMin= 4.31D-08 ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04 0.699D-02 0.588D-02 0.236D-01 0.966D-01 0.194D+00 Coeff-Com: 0.314D+00 0.359D+00 Coeff: -0.468D-04 0.699D-02 0.588D-02 0.236D-01 0.966D-01 0.194D+00 Coeff: 0.314D+00 0.359D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.08D-09 MaxDP=4.11D-07 DE=-4.02D-10 OVMax= 1.11D-06 SCF Done: E(RB97D) = -6346.64919559 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 KE= 6.329964612141D+03 PE=-3.396516512766D+04 EE= 1.182689930326D+04 Leave Link 502 at Thu Oct 12 07:51:44 2017, MaxMem= 2147483648 cpu: 2162.7 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132606 LenP2D= 276336. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 07:51:48 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 Thu Oct 12 07:51:48 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 07:52:55 2017, MaxMem= 2147483648 cpu: 531.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.80820559D-01-2.28895837D-01 1.26416493D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019358 0.000029126 -0.000012095 2 6 0.000002405 -0.000009913 0.000008353 3 6 -0.000000428 -0.000008425 -0.000003407 4 1 -0.000000015 -0.000000740 0.000003566 5 6 -0.000000159 -0.000000740 -0.000000368 6 1 -0.000001221 -0.000000184 -0.000000039 7 6 0.000002169 0.000000542 0.000010437 8 1 -0.000001062 -0.000000457 -0.000002643 9 6 -0.000005980 -0.000011900 -0.000000989 10 6 0.000008274 -0.000007740 -0.000004774 11 1 -0.000007974 -0.000005495 0.000000780 12 6 0.000001061 -0.000003317 0.000000411 13 1 0.000004388 -0.000006424 0.000007553 14 1 0.000002218 -0.000001278 0.000002041 15 1 -0.000001845 0.000002288 0.000002966 16 6 0.000000504 -0.000008354 0.000001304 17 1 -0.000000197 -0.000001408 0.000001087 18 1 -0.000001391 -0.000000849 0.000002338 19 1 -0.000001040 -0.000001807 -0.000000226 20 6 -0.000004190 -0.000001405 -0.000000637 21 1 0.000004071 -0.000006586 -0.000003374 22 6 0.000002747 0.000000842 -0.000002256 23 1 0.000000656 -0.000001075 -0.000000345 24 1 0.000000100 -0.000001908 0.000001958 25 1 0.000000726 0.000000320 -0.000000324 26 6 -0.000003575 -0.000002473 0.000002249 27 1 0.000000283 -0.000000883 0.000001937 28 1 0.000001848 -0.000001227 -0.000002292 29 1 0.000002187 0.000000216 0.000003684 30 6 0.000002199 0.000020702 -0.000015676 31 6 -0.000003466 0.000002157 0.000011658 32 6 0.000002257 -0.000002640 0.000000212 33 1 -0.000001716 0.000003928 -0.000001090 34 6 0.000003702 0.000005359 0.000001176 35 1 0.000002484 0.000001487 -0.000000501 36 6 -0.000010773 -0.000007243 -0.000002749 37 1 0.000004325 -0.000001094 0.000000168 38 6 -0.000006337 -0.000000558 0.000000938 39 6 -0.000010301 0.000001985 0.000004729 40 1 0.000001685 0.000000437 -0.000005676 41 6 -0.000008258 0.000001820 -0.000003918 42 1 0.000004744 0.000000872 -0.000000183 43 1 -0.000005113 -0.000000758 -0.000000538 44 1 0.000002780 -0.000000229 -0.000003125 45 6 0.000005143 -0.000008765 0.000004670 46 1 0.000003760 0.000006392 0.000000326 47 1 -0.000002445 0.000003054 -0.000000133 48 1 0.000000205 -0.000000127 0.000000072 49 6 0.000002335 -0.000011578 0.000002778 50 1 0.000007157 -0.000000991 0.000000473 51 6 -0.000004270 0.000005856 0.000007023 52 1 -0.000001768 -0.000000703 0.000001564 53 1 0.000000089 0.000000389 0.000000880 54 1 0.000002642 -0.000002106 -0.000001428 55 6 -0.000005270 0.000000944 -0.000004275 56 1 0.000002376 0.000000322 -0.000001074 57 1 0.000000928 0.000002509 -0.000000459 58 1 0.000002025 -0.000004408 0.000002374 59 6 0.000005801 -0.000018776 -0.000010298 60 6 0.000007430 0.000026647 -0.000016535 61 6 -0.000012654 0.000005416 0.000017245 62 1 -0.000004164 0.000004646 -0.000000840 63 6 -0.000000645 -0.000018308 -0.000006120 64 1 0.000000568 0.000001981 0.000002105 65 6 0.000009041 0.000007528 -0.000009145 66 1 -0.000003138 -0.000001671 0.000000186 67 6 -0.000001698 0.000009830 0.000003823 68 6 0.000013519 0.000003667 0.000025828 69 1 -0.000004494 -0.000003374 -0.000000481 70 6 -0.000014701 0.000002050 -0.000009337 71 1 0.000000253 0.000005153 0.000002743 72 1 0.000002372 -0.000002758 0.000000407 73 1 0.000003230 0.000001690 -0.000002691 74 6 0.000001851 -0.000011126 -0.000013841 75 1 0.000001726 0.000000582 0.000000188 76 1 -0.000001806 0.000000734 -0.000001522 77 1 -0.000000175 0.000006258 0.000001979 78 6 -0.000003758 0.000003081 0.000006360 79 1 -0.000002284 -0.000000497 -0.000001023 80 1 0.000000706 -0.000000925 -0.000002339 81 1 -0.000001684 -0.000002036 0.000001152 82 6 0.000009156 -0.000002623 -0.000005889 83 1 0.000000246 -0.000002517 0.000003887 84 6 -0.000005149 -0.000008251 -0.000002131 85 1 -0.000001637 0.000003968 -0.000000747 86 1 -0.000001857 0.000001202 0.000000253 87 1 -0.000001463 -0.000000935 -0.000002711 88 6 -0.000005953 -0.000016137 -0.000003963 89 6 -0.000002642 0.000007821 -0.000005307 90 1 0.000000461 0.000000274 0.000000841 91 6 0.000007562 0.000006383 0.000003528 92 1 0.000001101 0.000001145 -0.000000192 93 6 0.000006098 -0.000002831 -0.000002061 94 1 0.000000000 0.000000786 0.000001670 95 6 -0.000010494 0.000008301 -0.000010497 96 6 0.000007314 0.000008387 -0.000001699 97 1 0.000006725 -0.000002352 0.000007725 98 6 -0.000003482 0.000006603 -0.000003173 99 1 -0.000000518 -0.000000350 -0.000001722 100 1 -0.000000645 0.000003240 -0.000000716 101 1 0.000001819 -0.000000276 0.000000190 102 6 -0.000006280 -0.000005954 0.000001221 103 1 0.000001053 0.000002262 0.000000221 104 1 0.000000245 0.000001248 -0.000003007 105 1 0.000002426 -0.000000650 0.000000197 106 6 0.000018447 0.000007734 -0.000033353 107 1 0.000004069 0.000007368 -0.000001257 108 6 -0.000005335 -0.000002659 0.000012532 109 1 0.000001307 0.000001416 0.000003227 110 1 0.000001190 0.000005420 -0.000001770 111 1 0.000004001 0.000001322 -0.000002323 112 6 -0.000007820 0.000004986 0.000018437 113 1 -0.000000774 -0.000001617 0.000007184 114 1 0.000000065 0.000002072 -0.000001395 115 1 -0.000002966 -0.000003703 -0.000008713 116 33 0.000012365 -0.000009431 0.000002219 117 33 -0.000011792 -0.000012232 -0.000008846 118 6 -0.000000121 0.000004048 0.000018521 119 50 0.000011659 0.000000982 0.000016665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033353 RMS 0.000006393 Leave Link 716 at Thu Oct 12 07:52:55 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 0.000063771 RMS 0.000007293 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 = .72926D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -5.87D-08 DEPred=-1.28D-07 R= 4.57D-01 Trust test= 4.57D-01 RLast= 3.32D-03 DXMaxT set to 8.51D-02 ITU= 0 0 0 0 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00155 0.00215 0.00228 0.00228 0.00230 Eigenvalues --- 0.00231 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00236 0.00242 0.00251 0.00262 Eigenvalues --- 0.00272 0.00305 0.00365 0.00410 0.00598 Eigenvalues --- 0.00693 0.00814 0.00902 0.01000 0.01030 Eigenvalues --- 0.01151 0.01206 0.01251 0.01294 0.01313 Eigenvalues --- 0.01353 0.01402 0.01584 0.01659 0.01816 Eigenvalues --- 0.01877 0.01991 0.02064 0.02098 0.02107 Eigenvalues --- 0.02117 0.02120 0.02129 0.02133 0.02139 Eigenvalues --- 0.02145 0.02156 0.02161 0.02170 0.02176 Eigenvalues --- 0.02177 0.02190 0.02199 0.02206 0.02264 Eigenvalues --- 0.02421 0.02528 0.02866 0.02915 0.03295 Eigenvalues --- 0.03509 0.03633 0.03734 0.03763 0.03832 Eigenvalues --- 0.03879 0.03991 0.04177 0.04266 0.04833 Eigenvalues --- 0.04837 0.04841 0.04872 0.04893 0.04922 Eigenvalues --- 0.04941 0.04990 0.05258 0.05315 0.05342 Eigenvalues --- 0.05352 0.05365 0.05370 0.05383 0.05388 Eigenvalues --- 0.05404 0.05414 0.05425 0.05428 0.05430 Eigenvalues --- 0.05452 0.05460 0.05466 0.05474 0.05491 Eigenvalues --- 0.05521 0.05531 0.05537 0.05542 0.05551 Eigenvalues --- 0.05556 0.05565 0.05569 0.05576 0.05578 Eigenvalues --- 0.05585 0.05587 0.05589 0.05612 0.05617 Eigenvalues --- 0.05629 0.05642 0.05657 0.05745 0.05797 Eigenvalues --- 0.05862 0.05987 0.06502 0.07034 0.07413 Eigenvalues --- 0.08126 0.09267 0.09831 0.11603 0.12421 Eigenvalues --- 0.13440 0.14379 0.14617 0.14731 0.15209 Eigenvalues --- 0.15498 0.15675 0.15715 0.15875 0.15976 Eigenvalues --- 0.15987 0.15994 0.15995 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 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16010 0.16014 0.16018 0.16027 Eigenvalues --- 0.16029 0.16036 0.16039 0.16040 0.16050 Eigenvalues --- 0.16068 0.16087 0.16096 0.16102 0.16179 Eigenvalues --- 0.16236 0.16261 0.16285 0.16321 0.16510 Eigenvalues --- 0.16677 0.16975 0.17242 0.17334 0.17707 Eigenvalues --- 0.17938 0.18174 0.18370 0.18425 0.18661 Eigenvalues --- 0.18740 0.18990 0.19138 0.19767 0.20635 Eigenvalues --- 0.21261 0.22063 0.22114 0.22156 0.22186 Eigenvalues --- 0.22765 0.23426 0.23541 0.23575 0.23637 Eigenvalues --- 0.23867 0.24620 0.24901 0.24962 0.25168 Eigenvalues --- 0.25565 0.26438 0.26657 0.27010 0.27891 Eigenvalues --- 0.28053 0.28253 0.28269 0.28300 0.28325 Eigenvalues --- 0.28362 0.28386 0.28401 0.28441 0.28464 Eigenvalues --- 0.28474 0.28477 0.28576 0.28594 0.28723 Eigenvalues --- 0.28819 0.29422 0.29577 0.29785 0.30042 Eigenvalues --- 0.30222 0.30481 0.30681 0.30761 0.31032 Eigenvalues --- 0.32887 0.33328 0.33551 0.33632 0.33760 Eigenvalues --- 0.33780 0.33787 0.33797 0.33802 0.33808 Eigenvalues --- 0.33813 0.33824 0.33825 0.33826 0.33828 Eigenvalues --- 0.33830 0.33832 0.33840 0.33844 0.33847 Eigenvalues --- 0.33851 0.33858 0.33867 0.33869 0.33879 Eigenvalues --- 0.33882 0.33892 0.33899 0.33906 0.33913 Eigenvalues --- 0.33933 0.33937 0.33940 0.33945 0.33948 Eigenvalues --- 0.33956 0.33969 0.33994 0.34014 0.34053 Eigenvalues --- 0.34081 0.34113 0.34129 0.34168 0.34176 Eigenvalues --- 0.34180 0.34212 0.34229 0.34256 0.34376 Eigenvalues --- 0.34430 0.34574 0.34672 0.34678 0.34827 Eigenvalues --- 0.34910 0.34927 0.34939 0.34942 0.34946 Eigenvalues --- 0.34982 0.34998 0.35022 0.35056 0.35078 Eigenvalues --- 0.35085 0.35136 0.35224 0.35809 0.36535 Eigenvalues --- 0.37219 0.39357 0.39778 0.40107 0.40266 Eigenvalues --- 0.42058 0.42543 0.43121 0.43362 0.43579 Eigenvalues --- 0.44303 0.44693 0.45256 0.45398 0.45479 Eigenvalues --- 0.45549 0.45604 0.45704 0.45763 0.45897 Eigenvalues --- 0.46687 0.46689 0.46836 0.47159 0.48246 Eigenvalues --- 0.54251 0.65722 0.86522 0.95012 1.07463 Eigenvalues --- 2.15178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.25619579D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.97D-07 SmlDif= 1.00D-05 RMS Error= 0.1452030592D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81485 0.22096 -0.01434 -0.05606 0.03459 Iteration 1 RMS(Cart)= 0.00083889 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.72D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68306 0.00002 0.00000 0.00001 0.00001 2.68307 R2 2.67951 -0.00003 0.00000 -0.00002 -0.00002 2.67949 R3 3.73568 0.00002 0.00002 0.00000 0.00002 3.73569 R4 2.65055 0.00001 0.00000 0.00002 0.00002 2.65056 R5 2.88445 0.00000 0.00000 0.00000 0.00000 2.88444 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.63068 0.00001 0.00000 0.00000 0.00000 2.63068 R8 2.05793 0.00000 0.00000 0.00000 0.00000 2.05794 R9 2.63137 0.00000 0.00000 0.00000 0.00000 2.63137 R10 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R11 2.64861 -0.00001 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0.00003 0.00063 0.00065 -3.06551 D256 1.15420 0.00000 0.00004 0.00061 0.00065 1.15485 D257 -1.02637 0.00000 0.00002 0.00067 0.00069 -1.02569 D258 0.07305 0.00000 0.00007 0.00046 0.00053 0.07357 D259 -1.98978 0.00000 0.00008 0.00044 0.00052 -1.98925 D260 2.11283 0.00000 0.00007 0.00050 0.00056 2.11340 D261 0.04584 0.00000 0.00001 -0.00009 -0.00008 0.04577 D262 -3.13486 0.00000 0.00008 -0.00009 -0.00001 -3.13488 D263 -3.09331 0.00000 -0.00004 0.00009 0.00005 -3.09326 D264 0.00917 0.00001 0.00003 0.00008 0.00011 0.00928 D265 1.03617 0.00000 -0.00001 0.00016 0.00014 1.03631 D266 -1.07022 0.00000 -0.00002 0.00017 0.00016 -1.07006 D267 3.12886 0.00000 -0.00002 0.00020 0.00018 3.12904 D268 -1.04140 0.00000 -0.00001 0.00013 0.00012 -1.04128 D269 3.13540 0.00000 -0.00001 0.00015 0.00014 3.13554 D270 1.05129 0.00000 -0.00001 0.00017 0.00016 1.05145 D271 -3.06566 0.00000 0.00000 0.00008 0.00008 -3.06557 D272 1.11114 0.00000 0.00000 0.00010 0.00010 1.11124 D273 -0.97297 0.00000 -0.00001 0.00012 0.00012 -0.97285 D274 -0.98503 0.00000 0.00000 -0.00003 -0.00002 -0.98506 D275 -3.08057 0.00000 0.00000 -0.00003 -0.00003 -3.08059 D276 1.11592 0.00000 0.00000 0.00000 0.00000 1.11592 D277 1.07960 0.00000 0.00000 0.00001 0.00001 1.07961 D278 -1.01593 0.00000 0.00000 0.00001 0.00001 -1.01592 D279 -3.10262 0.00000 0.00000 0.00003 0.00003 -3.10260 D280 3.11387 0.00000 -0.00001 0.00004 0.00003 3.11389 D281 1.01833 0.00000 -0.00001 0.00004 0.00003 1.01836 D282 -1.06836 0.00000 -0.00002 0.00006 0.00005 -1.06831 D283 -0.89122 0.00000 -0.00001 0.00010 0.00009 -0.89113 D284 -2.98698 0.00000 -0.00001 0.00013 0.00012 -2.98687 D285 1.22399 0.00000 -0.00001 0.00010 0.00009 1.22408 D286 1.16792 0.00000 0.00000 0.00008 0.00008 1.16800 D287 -0.92784 0.00000 -0.00001 0.00011 0.00010 -0.92774 D288 -3.00006 0.00000 0.00000 0.00009 0.00008 -2.99998 D289 -3.09889 0.00000 0.00000 0.00009 0.00008 -3.09880 D290 1.08854 0.00000 -0.00001 0.00011 0.00011 1.08864 D291 -0.98368 0.00000 0.00000 0.00009 0.00008 -0.98359 D292 0.98491 0.00000 -0.00003 -0.00002 -0.00005 0.98486 D293 -1.10945 0.00000 -0.00002 -0.00008 -0.00010 -1.10955 D294 3.08369 0.00000 -0.00003 -0.00002 -0.00005 3.08364 D295 -1.03709 0.00000 -0.00003 0.00000 -0.00003 -1.03713 D296 -3.13145 0.00000 -0.00002 -0.00006 -0.00008 -3.13154 D297 1.06168 0.00000 -0.00003 0.00000 -0.00003 1.06165 D298 -3.04123 0.00000 -0.00003 -0.00001 -0.00005 -3.04128 D299 1.14760 0.00000 -0.00002 -0.00008 -0.00010 1.14750 D300 -0.94245 0.00000 -0.00003 -0.00001 -0.00005 -0.94250 D301 -3.04274 0.00001 0.00000 0.00000 0.00000 -3.04274 D302 -0.18889 0.00001 0.00006 -0.00051 -0.00045 -0.18934 D303 -2.08686 0.00001 0.00006 0.00012 0.00018 -2.08668 D304 1.09614 0.00000 -0.00002 0.00013 0.00011 1.09625 D305 -0.44681 0.00002 0.00004 0.00023 0.00027 -0.44655 D306 2.73618 0.00001 -0.00004 0.00023 0.00020 2.73638 D307 -2.64641 0.00000 -0.00001 0.00020 0.00019 -2.64622 D308 1.91725 0.00000 0.00003 0.00000 0.00002 1.91727 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004718 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-6.883427D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 12 07:52:57 2017, MaxMem= 2147483648 cpu: 13.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.37D-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 6 0 -3.637764 -0.372213 -1.086923 2 6 0 -3.938974 -1.748210 -1.265211 3 6 0 -5.199889 -2.098106 -1.770188 4 1 0 -5.436657 -3.150526 -1.915024 5 6 0 -6.155969 -1.132494 -2.072570 6 1 0 -7.133056 -1.428913 -2.451233 7 6 0 -5.855054 0.213992 -1.884506 8 1 0 -6.601412 0.971969 -2.114888 9 6 0 -4.600873 0.618048 -1.406791 10 6 0 -4.351704 2.110746 -1.227187 11 1 0 -3.287456 2.242566 -1.002086 12 6 0 -5.151812 2.670030 -0.035438 13 1 0 -4.885931 2.152468 0.892517 14 1 0 -6.230563 2.549835 -0.208415 15 1 0 -4.940538 3.740367 0.092478 16 6 0 -4.634815 2.909640 -2.513281 17 1 0 -4.051607 2.516643 -3.356063 18 1 0 -4.366716 3.964415 -2.362825 19 1 0 -5.698661 2.869148 -2.783355 20 6 0 -2.974471 -2.884256 -0.935100 21 1 0 -2.134924 -2.458225 -0.375245 22 6 0 -3.606617 -3.968819 -0.041153 23 1 0 -4.032867 -3.530846 0.868711 24 1 0 -2.839809 -4.699733 0.249680 25 1 0 -4.403679 -4.512642 -0.565320 26 6 0 -2.399910 -3.507585 -2.221403 27 1 0 -1.897496 -2.747959 -2.834183 28 1 0 -3.202107 -3.956700 -2.822976 29 1 0 -1.671761 -4.293388 -1.973985 30 6 0 -2.344460 1.082548 1.362424 31 6 0 -1.872179 2.393309 1.628019 32 6 0 -2.367215 3.067978 2.753736 33 1 0 -2.022458 4.081232 2.949543 34 6 0 -3.286800 2.475636 3.613323 35 1 0 -3.667076 3.023354 4.474200 36 6 0 -3.703188 1.170546 3.370406 37 1 0 -4.403190 0.691259 4.051991 38 6 0 -3.238705 0.446115 2.262671 39 6 0 -0.866742 3.144276 0.758098 40 1 0 -0.504694 2.467227 -0.023126 41 6 0 0.357701 3.598588 1.578532 42 1 0 0.857242 2.741427 2.044639 43 1 0 0.064788 4.309583 2.362741 44 1 0 1.077961 4.099723 0.920446 45 6 0 -1.523046 4.359102 0.069963 46 1 0 -2.380745 4.061804 -0.543431 47 1 0 -0.794612 4.866374 -0.576422 48 1 0 -1.873901 5.079575 0.821198 49 6 0 -3.741688 -0.986079 2.115175 50 1 0 -3.197240 -1.457848 1.293272 51 6 0 -5.246957 -1.021463 1.785058 52 1 0 -5.470551 -0.470338 0.867258 53 1 0 -5.820557 -0.576514 2.609959 54 1 0 -5.583580 -2.058638 1.655856 55 6 0 -3.460793 -1.822210 3.381727 56 1 0 -2.407479 -1.760673 3.674914 57 1 0 -3.711390 -2.875288 3.193925 58 1 0 -4.074157 -1.477224 4.224440 59 6 0 3.286925 0.555129 -1.155154 60 6 0 3.710461 1.863335 -1.519235 61 6 0 4.762893 2.014437 -2.431810 62 1 0 5.094256 3.011484 -2.711743 63 6 0 5.404727 0.906663 -2.982336 64 1 0 6.230894 1.041691 -3.679001 65 6 0 4.976532 -0.370479 -2.640002 66 1 0 5.468618 -1.237598 -3.077707 67 6 0 3.915919 -0.573335 -1.741411 68 6 0 3.519949 -2.023723 -1.475238 69 1 0 2.646523 -2.032712 -0.822428 70 6 0 4.631766 -2.792590 -0.735544 71 1 0 4.863023 -2.317398 0.222910 72 1 0 5.546319 -2.826570 -1.343620 73 1 0 4.310386 -3.824817 -0.540905 74 6 0 3.127972 -2.753889 -2.776896 75 1 0 2.341446 -2.210527 -3.317386 76 1 0 2.758455 -3.762342 -2.543821 77 1 0 3.990698 -2.855754 -3.447931 78 6 0 1.743621 3.400590 -1.803276 79 1 0 1.046003 2.553449 -1.775340 80 1 0 2.010225 3.590686 -2.851972 81 1 0 1.222012 4.283183 -1.409739 82 6 0 3.012994 3.107876 -0.976048 83 1 0 2.686045 2.883196 0.047398 84 6 0 3.897645 4.363161 -0.896089 85 1 0 4.837765 4.154850 -0.369272 86 1 0 3.360418 5.152925 -0.354144 87 1 0 4.140267 4.755314 -1.893226 88 6 0 2.233709 -2.227768 1.742945 89 6 0 2.965982 -3.070488 2.591161 90 1 0 2.581791 -4.060481 2.824248 91 6 0 4.180235 -2.665142 3.141182 92 1 0 4.739632 -3.337365 3.790059 93 6 0 4.664019 -1.392762 2.860358 94 1 0 5.607255 -1.065809 3.294738 95 6 0 3.962434 -0.509894 2.024181 96 6 0 4.579046 0.873901 1.815890 97 1 0 3.894294 1.476331 1.212659 98 6 0 5.913327 0.791142 1.049942 99 1 0 5.771930 0.329955 0.066691 100 1 0 6.646777 0.199034 1.614893 101 1 0 6.326962 1.798260 0.903336 102 6 0 4.749264 1.618968 3.155227 103 1 0 3.789609 1.698892 3.682501 104 1 0 5.134906 2.631681 2.973399 105 1 0 5.458435 1.099562 3.813562 106 6 0 0.887596 -2.707273 1.223872 107 1 0 0.764060 -2.280280 0.213747 108 6 0 0.744787 -4.228235 1.055700 109 1 0 1.577381 -4.645521 0.474939 110 1 0 -0.194924 -4.447766 0.532075 111 1 0 0.709346 -4.741226 2.026177 112 6 0 -0.250630 -2.145509 2.089171 113 1 0 -0.217888 -1.050738 2.132944 114 1 0 -0.163599 -2.536177 3.112329 115 1 0 -1.226314 -2.439727 1.684981 116 33 0 -1.890951 0.212124 -0.369212 117 33 0 1.831779 0.404760 0.244170 118 6 0 2.745735 -0.940156 1.434346 119 50 0 0.150733 -0.703937 -1.586401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735970 0.0391596 0.0365221 Leave Link 202 at Thu Oct 12 07:52:57 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9462.0344790580 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= -0.3451136703 Hartrees. Nuclear repulsion after empirical dispersion term = 9461.6893653878 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Oct 12 07:52:58 2017, MaxMem= 2147483648 cpu: 1.2 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132608 LenP2D= 276336. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.91D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 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= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.50D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.8584791732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1480 1480 1480 1481 1481 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Oct 12 08:00:29 2017, MaxMem= 2147483648 cpu: 3458.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 12 08:00:29 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "as2sn_plan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000010 -0.000038 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. Leave Link 401 at Thu Oct 12 08:00:36 2017, MaxMem= 2147483648 cpu: 54.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6346.64919355955 DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64919355955 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=8.74D-05 OVMax= 2.25D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 E= -6346.64919573424 Delta-E= -0.000002174691 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64919573424 IErMin= 2 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-09 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-02 0.996D+00 Coeff: 0.407D-02 0.996D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=7.60D-05 DE=-2.17D-06 OVMax= 1.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 8.87D-01 E= -6346.64919570242 Delta-E= 0.000000031820 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64919573424 IErMin= 2 ErrMin= 1.09D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 8.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.679D+00 0.323D+00 Coeff: -0.186D-02 0.679D+00 0.323D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.06D-05 DE= 3.18D-08 OVMax= 1.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 9.36D-01 5.34D-01 E= -6346.64919573896 Delta-E= -0.000000036547 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64919573896 IErMin= 2 ErrMin= 1.09D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 8.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.424D+00 0.262D+00 0.316D+00 Coeff: -0.188D-02 0.424D+00 0.262D+00 0.316D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=1.73D-05 DE=-3.65D-08 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.00D+00 9.48D-01 4.59D-01 2.73D-01 E= -6346.64919574541 Delta-E= -0.000000006443 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64919574541 IErMin= 5 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-10 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.230D+00 0.158D+00 0.255D+00 0.358D+00 Coeff: -0.109D-02 0.230D+00 0.158D+00 0.255D+00 0.358D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=7.68D-06 DE=-6.44D-09 OVMax= 1.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 9.50D-01 4.44D-01 3.95D-01 4.52D-01 E= -6346.64919574612 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64919574612 IErMin= 6 ErrMin= 2.55D-07 ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 8.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03 0.936D-01 0.707D-01 0.138D+00 0.303D+00 0.396D+00 Coeff: -0.466D-03 0.936D-01 0.707D-01 0.138D+00 0.303D+00 0.396D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.43D-06 DE=-7.09D-10 OVMax= 6.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 1.00D+00 9.49D-01 4.53D-01 3.64D-01 5.46D-01 CP: 5.36D-01 E= -6346.64919574590 Delta-E= 0.000000000222 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -6346.64919574612 IErMin= 7 ErrMin= 7.18D-08 ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.244D-01 0.219D-01 0.502D-01 0.144D+00 0.261D+00 Coeff-Com: 0.498D+00 Coeff: -0.133D-03 0.244D-01 0.219D-01 0.502D-01 0.144D+00 0.261D+00 Coeff: 0.498D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=6.07D-07 DE= 2.22D-10 OVMax= 2.02D-06 SCF Done: E(RB97D) = -6346.64919575 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0026 KE= 6.329964794629D+03 PE=-3.396523994542D+04 EE= 1.182693658966D+04 Leave Link 502 at Thu Oct 12 08:04:32 2017, MaxMem= 2147483648 cpu: 1873.7 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 181503 NPrTT= 615522 LenC2= 132608 LenP2D= 276336. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Oct 12 08:04:36 2017, MaxMem= 2147483648 cpu: 31.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 12 08:04:36 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. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Thu Oct 12 08:05:42 2017, MaxMem= 2147483648 cpu: 529.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.80410076D-01-2.29040152D-01 1.26722681D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013634 0.000017184 -0.000005324 2 6 -0.000000034 -0.000007364 -0.000003437 3 6 0.000003217 -0.000005471 0.000001530 4 1 0.000001084 -0.000001669 0.000002719 5 6 -0.000000726 -0.000001950 -0.000000266 6 1 -0.000000440 -0.000000162 0.000001125 7 6 0.000002908 0.000001507 0.000005395 8 1 -0.000000444 -0.000000954 0.000000535 9 6 -0.000005235 -0.000011710 -0.000007883 10 6 0.000006568 -0.000003621 -0.000002563 11 1 -0.000004619 -0.000002130 -0.000002523 12 6 -0.000002942 0.000000444 0.000002824 13 1 -0.000003452 -0.000000317 -0.000001942 14 1 -0.000000424 -0.000001116 -0.000000811 15 1 -0.000001536 0.000000314 0.000001732 16 6 -0.000001009 -0.000005513 0.000003711 17 1 -0.000001557 -0.000000973 0.000000315 18 1 -0.000001227 0.000000558 0.000000823 19 1 -0.000000545 -0.000000396 -0.000000275 20 6 -0.000003333 -0.000000388 -0.000003584 21 1 0.000004972 -0.000003807 0.000001682 22 6 0.000002021 -0.000000158 0.000000415 23 1 0.000002768 -0.000001440 -0.000001645 24 1 -0.000000633 -0.000001402 0.000000372 25 1 0.000000349 -0.000001363 0.000000031 26 6 -0.000004781 -0.000002550 0.000002019 27 1 -0.000000635 -0.000000359 0.000000856 28 1 0.000001467 -0.000001421 -0.000000962 29 1 0.000001099 -0.000000124 0.000002787 30 6 0.000004935 0.000011910 -0.000002537 31 6 -0.000001593 -0.000000287 0.000012745 32 6 0.000000363 -0.000000865 -0.000000079 33 1 0.000000827 0.000003164 -0.000001906 34 6 0.000003793 0.000004425 -0.000002749 35 1 0.000002312 0.000000587 -0.000000336 36 6 -0.000004656 -0.000008907 -0.000005225 37 1 0.000001852 -0.000000358 -0.000000401 38 6 -0.000002299 -0.000009666 0.000004602 39 6 -0.000007633 -0.000000614 0.000000287 40 1 -0.000001029 0.000001887 -0.000000525 41 6 -0.000002085 0.000004430 -0.000003877 42 1 0.000002308 -0.000001428 0.000000815 43 1 -0.000004928 0.000000068 0.000001004 44 1 0.000000417 0.000000162 -0.000002013 45 6 0.000003553 -0.000007214 0.000003850 46 1 -0.000000856 0.000002099 -0.000001180 47 1 -0.000002220 0.000002859 -0.000001388 48 1 0.000000698 -0.000000292 0.000001164 49 6 0.000002118 -0.000011219 0.000006521 50 1 0.000001730 0.000001168 0.000010669 51 6 -0.000003750 0.000005254 0.000007114 52 1 -0.000001930 0.000000325 0.000001225 53 1 0.000001813 -0.000001458 -0.000001917 54 1 0.000000779 -0.000001099 0.000000976 55 6 -0.000000721 0.000005853 0.000000048 56 1 -0.000004359 0.000000050 -0.000000182 57 1 0.000000788 -0.000000502 -0.000000504 58 1 0.000002448 -0.000003851 0.000001580 59 6 0.000001910 -0.000012298 0.000000084 60 6 0.000008434 0.000021588 -0.000008882 61 6 -0.000010886 0.000004522 0.000013974 62 1 -0.000003628 0.000002600 -0.000000308 63 6 0.000000581 -0.000016447 -0.000001181 64 1 -0.000000933 0.000001492 -0.000000255 65 6 0.000008414 0.000005980 -0.000006390 66 1 -0.000000906 -0.000001141 0.000000542 67 6 -0.000011690 0.000008072 -0.000003250 68 6 0.000010616 -0.000003106 0.000017684 69 1 0.000000790 -0.000000390 0.000000817 70 6 -0.000013702 0.000005944 -0.000005660 71 1 -0.000000345 0.000002640 0.000002114 72 1 0.000003964 -0.000000329 -0.000000154 73 1 0.000001391 0.000000343 -0.000000948 74 6 -0.000001866 -0.000008362 -0.000008448 75 1 -0.000000268 0.000002877 0.000000146 76 1 -0.000000375 0.000002068 -0.000000438 77 1 0.000000624 0.000003340 0.000001143 78 6 -0.000003304 0.000005700 0.000000725 79 1 0.000000603 0.000003377 -0.000000384 80 1 -0.000001443 0.000000054 -0.000001644 81 1 -0.000001845 -0.000002199 0.000000113 82 6 0.000006266 -0.000005135 0.000001824 83 1 0.000000797 0.000002131 0.000002274 84 6 -0.000006221 -0.000006599 -0.000004226 85 1 -0.000002467 0.000002408 -0.000001610 86 1 -0.000001709 0.000001990 -0.000000154 87 1 0.000000044 0.000000605 -0.000002377 88 6 -0.000004932 -0.000015837 -0.000003912 89 6 -0.000002179 0.000004728 -0.000009663 90 1 -0.000002643 -0.000000692 0.000002234 91 6 0.000009768 0.000005602 0.000000301 92 1 0.000000457 0.000000770 -0.000000424 93 6 0.000003066 -0.000008571 0.000002238 94 1 0.000002098 -0.000002255 -0.000003035 95 6 -0.000021523 0.000008925 -0.000002544 96 6 0.000009237 -0.000001284 -0.000006153 97 1 -0.000004226 -0.000001951 -0.000001623 98 6 -0.000000008 0.000002827 -0.000002353 99 1 0.000003364 0.000002536 0.000003805 100 1 0.000000178 0.000001083 0.000001632 101 1 0.000001558 0.000000594 -0.000000424 102 6 -0.000002213 0.000002593 0.000001522 103 1 0.000001157 0.000001278 -0.000000060 104 1 0.000000723 0.000002530 -0.000001501 105 1 -0.000000448 0.000005478 -0.000001620 106 6 0.000015227 0.000009789 -0.000002124 107 1 0.000000308 0.000003871 -0.000005461 108 6 -0.000004029 -0.000000920 0.000006261 109 1 0.000003826 -0.000001344 -0.000000424 110 1 0.000002618 0.000002181 0.000000454 111 1 0.000003968 0.000003454 -0.000000432 112 6 -0.000007118 0.000004470 0.000007538 113 1 0.000004026 -0.000008921 0.000002949 114 1 0.000003514 -0.000000205 -0.000002874 115 1 -0.000002510 0.000000450 -0.000002167 116 33 0.000021957 -0.000007183 -0.000002585 117 33 -0.000007974 -0.000000615 -0.000006359 118 6 0.000013799 0.000005329 0.000006780 119 50 0.000004187 -0.000000563 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021957 RMS 0.000004931 Leave Link 716 at Thu Oct 12 08:05:42 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 0.000038856 RMS 0.000005335 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 = .53353D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.55D-07 DEPred=-6.88D-08 R= 2.25D+00 Trust test= 2.25D+00 RLast= 3.47D-03 DXMaxT set to 8.51D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 -1 1 1 1 -1 1 -1 1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00209 0.00228 0.00228 0.00230 Eigenvalues --- 0.00231 0.00231 0.00231 0.00232 0.00233 Eigenvalues --- 0.00234 0.00237 0.00242 0.00251 0.00264 Eigenvalues --- 0.00302 0.00305 0.00354 0.00388 0.00629 Eigenvalues --- 0.00785 0.00827 0.00905 0.00999 0.01024 Eigenvalues --- 0.01161 0.01241 0.01267 0.01295 0.01318 Eigenvalues --- 0.01354 0.01469 0.01588 0.01666 0.01776 Eigenvalues --- 0.01881 0.01990 0.02066 0.02100 0.02108 Eigenvalues --- 0.02119 0.02122 0.02124 0.02133 0.02140 Eigenvalues --- 0.02150 0.02155 0.02162 0.02167 0.02176 Eigenvalues --- 0.02179 0.02190 0.02206 0.02212 0.02297 Eigenvalues --- 0.02460 0.02562 0.02870 0.02941 0.03338 Eigenvalues --- 0.03530 0.03685 0.03749 0.03764 0.03818 Eigenvalues --- 0.03877 0.04021 0.04192 0.04245 0.04832 Eigenvalues --- 0.04838 0.04840 0.04874 0.04894 0.04920 Eigenvalues --- 0.04946 0.04990 0.05273 0.05315 0.05331 Eigenvalues --- 0.05349 0.05365 0.05371 0.05379 0.05391 Eigenvalues --- 0.05401 0.05414 0.05422 0.05430 0.05433 Eigenvalues --- 0.05453 0.05459 0.05463 0.05476 0.05492 Eigenvalues --- 0.05511 0.05528 0.05538 0.05542 0.05549 Eigenvalues --- 0.05556 0.05563 0.05571 0.05576 0.05581 Eigenvalues --- 0.05585 0.05586 0.05602 0.05612 0.05615 Eigenvalues --- 0.05628 0.05647 0.05714 0.05752 0.05820 Eigenvalues --- 0.05896 0.05980 0.06568 0.07066 0.07401 Eigenvalues --- 0.07990 0.09136 0.09803 0.11584 0.12596 Eigenvalues --- 0.13494 0.14307 0.14581 0.14790 0.15189 Eigenvalues --- 0.15405 0.15569 0.15692 0.15857 0.15972 Eigenvalues --- 0.15984 0.15993 0.15995 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 0.16001 0.16003 0.16006 Eigenvalues --- 0.16009 0.16013 0.16015 0.16027 0.16028 Eigenvalues --- 0.16034 0.16038 0.16040 0.16041 0.16061 Eigenvalues --- 0.16077 0.16092 0.16103 0.16148 0.16181 Eigenvalues --- 0.16218 0.16261 0.16312 0.16395 0.16494 Eigenvalues --- 0.16723 0.16971 0.17172 0.17331 0.17715 Eigenvalues --- 0.17945 0.18188 0.18367 0.18432 0.18663 Eigenvalues --- 0.18898 0.18995 0.19214 0.19822 0.20535 Eigenvalues --- 0.21271 0.22037 0.22114 0.22151 0.22192 Eigenvalues --- 0.22699 0.23419 0.23573 0.23615 0.23662 Eigenvalues --- 0.23868 0.24636 0.24901 0.25090 0.25186 Eigenvalues --- 0.25418 0.26462 0.26722 0.27063 0.27849 Eigenvalues --- 0.28038 0.28221 0.28260 0.28300 0.28318 Eigenvalues --- 0.28380 0.28386 0.28406 0.28417 0.28457 Eigenvalues --- 0.28468 0.28497 0.28547 0.28574 0.28712 Eigenvalues --- 0.28776 0.29346 0.29648 0.30001 0.30037 Eigenvalues --- 0.30224 0.30537 0.30626 0.30807 0.31268 Eigenvalues --- 0.32750 0.33457 0.33532 0.33653 0.33759 Eigenvalues --- 0.33783 0.33786 0.33797 0.33803 0.33805 Eigenvalues --- 0.33819 0.33823 0.33825 0.33826 0.33829 Eigenvalues --- 0.33831 0.33835 0.33841 0.33843 0.33848 Eigenvalues --- 0.33852 0.33858 0.33868 0.33869 0.33877 Eigenvalues --- 0.33892 0.33895 0.33903 0.33908 0.33922 Eigenvalues --- 0.33932 0.33938 0.33942 0.33945 0.33954 Eigenvalues --- 0.33961 0.33971 0.33999 0.34019 0.34053 Eigenvalues --- 0.34085 0.34113 0.34129 0.34163 0.34176 Eigenvalues --- 0.34202 0.34219 0.34245 0.34344 0.34419 Eigenvalues --- 0.34444 0.34577 0.34696 0.34718 0.34910 Eigenvalues --- 0.34926 0.34936 0.34939 0.34943 0.34957 Eigenvalues --- 0.34986 0.35002 0.35029 0.35067 0.35081 Eigenvalues --- 0.35102 0.35144 0.35236 0.35692 0.36386 Eigenvalues --- 0.37224 0.39324 0.39815 0.40043 0.40243 Eigenvalues --- 0.42166 0.42720 0.43044 0.43401 0.43569 Eigenvalues --- 0.44454 0.44986 0.45257 0.45408 0.45478 Eigenvalues --- 0.45556 0.45653 0.45741 0.45923 0.45988 Eigenvalues --- 0.46673 0.46711 0.46812 0.47037 0.48083 Eigenvalues --- 0.54060 0.64765 0.87901 0.99878 1.03979 Eigenvalues --- 2.12993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.66811268D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.37D-07 SmlDif= 1.00D-05 RMS Error= 0.1047321477D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74459 0.25188 -0.01289 -0.01281 0.02923 Iteration 1 RMS(Cart)= 0.00030132 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.53D-03 DCOld= 1.00D+10 DXMaxT= 8.51D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68307 0.00002 0.00000 0.00001 0.00001 2.68308 R2 2.67949 0.00000 0.00000 -0.00002 -0.00002 2.67947 R3 3.73569 0.00003 0.00000 0.00006 0.00007 3.73576 R4 2.65056 0.00000 0.00000 0.00001 0.00001 2.65057 R5 2.88444 0.00000 0.00000 0.00000 0.00000 2.88444 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.63068 0.00000 0.00000 0.00000 0.00000 2.63068 R8 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R9 2.63137 0.00000 0.00000 0.00000 0.00000 2.63137 R10 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R11 2.64861 -0.00001 0.00000 0.00000 -0.00001 2.64861 R12 2.87989 0.00000 0.00001 -0.00001 -0.00001 2.87988 R13 2.07067 0.00000 0.00000 0.00000 -0.00001 2.07066 R14 2.91118 0.00000 0.00000 0.00001 0.00001 2.91119 R15 2.91068 0.00000 0.00000 -0.00002 -0.00001 2.91067 R16 2.06980 0.00000 0.00000 -0.00001 0.00000 2.06980 R17 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 R18 2.07579 0.00000 0.00000 0.00001 0.00000 2.07580 R19 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R20 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R21 2.07556 0.00000 0.00000 0.00000 0.00000 2.07556 R22 2.06990 0.00000 0.00000 0.00000 0.00001 2.06991 R23 2.91228 0.00000 0.00000 -0.00001 -0.00001 2.91227 R24 2.91118 0.00000 0.00000 -0.00001 -0.00001 2.91117 R25 2.07127 0.00000 0.00000 0.00000 0.00000 2.07126 R26 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R27 2.07509 0.00000 0.00000 0.00000 0.00000 2.07509 R28 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 R29 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 R30 2.07776 0.00000 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0.00008 0.00003 -0.97281 D274 -0.98506 0.00000 0.00000 0.00010 0.00010 -0.98496 D275 -3.08059 0.00000 0.00000 0.00010 0.00010 -3.08049 D276 1.11592 0.00000 -0.00001 0.00012 0.00012 1.11604 D277 1.07961 0.00000 -0.00001 0.00008 0.00007 1.07968 D278 -1.01592 0.00000 -0.00001 0.00008 0.00007 -1.01586 D279 -3.10260 0.00000 -0.00002 0.00010 0.00009 -3.10251 D280 3.11389 0.00000 -0.00001 0.00010 0.00008 3.11398 D281 1.01836 0.00000 -0.00001 0.00010 0.00008 1.01844 D282 -1.06831 0.00000 -0.00002 0.00012 0.00010 -1.06821 D283 -0.89113 0.00000 -0.00001 -0.00006 -0.00008 -0.89121 D284 -2.98687 0.00000 -0.00002 -0.00006 -0.00008 -2.98695 D285 1.22408 0.00000 -0.00001 -0.00008 -0.00010 1.22398 D286 1.16800 0.00000 -0.00001 -0.00005 -0.00006 1.16794 D287 -0.92774 0.00000 -0.00002 -0.00004 -0.00006 -0.92780 D288 -2.99998 0.00000 -0.00001 -0.00006 -0.00008 -3.00005 D289 -3.09880 0.00000 -0.00001 -0.00002 -0.00003 -3.09883 D290 1.08864 0.00000 -0.00001 -0.00001 -0.00003 1.08862 D291 -0.98359 0.00000 -0.00001 -0.00004 -0.00005 -0.98364 D292 0.98486 0.00000 -0.00001 -0.00024 -0.00025 0.98461 D293 -1.10955 0.00000 0.00001 -0.00025 -0.00025 -1.10980 D294 3.08364 0.00000 -0.00001 -0.00023 -0.00023 3.08340 D295 -1.03713 0.00000 -0.00001 -0.00026 -0.00027 -1.03740 D296 -3.13154 0.00000 0.00000 -0.00027 -0.00027 -3.13181 D297 1.06165 0.00000 -0.00001 -0.00024 -0.00025 1.06140 D298 -3.04128 0.00000 -0.00001 -0.00030 -0.00031 -3.04159 D299 1.14750 0.00000 0.00000 -0.00031 -0.00031 1.14719 D300 -0.94250 0.00000 -0.00001 -0.00028 -0.00029 -0.94279 D301 -3.04274 0.00000 0.00000 -0.00014 -0.00014 -3.04288 D302 -0.18934 0.00001 0.00016 0.00011 0.00027 -0.18907 D303 -2.08668 0.00001 -0.00004 0.00006 0.00001 -2.08667 D304 1.09625 0.00001 -0.00003 -0.00008 -0.00012 1.09613 D305 -0.44655 0.00000 -0.00006 0.00004 -0.00002 -0.44657 D306 2.73638 0.00000 -0.00005 -0.00010 -0.00015 2.73623 D307 -2.64622 -0.00001 -0.00006 -0.00015 -0.00022 -2.64643 D308 1.91727 0.00002 -0.00003 -0.00010 -0.00013 1.91714 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-3.576890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4179 -DE/DX = 0.0 ! ! R3 R(1,116) 1.9768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4026 -DE/DX = 0.0 ! ! R5 R(2,20) 1.5264 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3921 -DE/DX = 0.0 ! ! R8 R(5,6) 1.089 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3925 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4016 -DE/DX = 0.0 ! ! R12 R(9,10) 1.524 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0958 -DE/DX = 0.0 ! ! R14 R(10,12) 1.5405 -DE/DX = 0.0 ! ! R15 R(10,16) 1.5403 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0953 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0991 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0985 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0977 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0953 -DE/DX = 0.0 ! ! R23 R(20,22) 1.5411 -DE/DX = 0.0 ! ! R24 R(20,26) 1.5405 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0961 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0986 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0981 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0977 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0987 -DE/DX = 0.0 ! ! R30 R(26,29) 1.0995 -DE/DX = 0.0 ! ! R31 R(30,31) 1.4183 -DE/DX = 0.0 ! ! R32 R(30,38) 1.4196 -DE/DX = 0.0 ! ! R33 R(30,116) 1.9904 -DE/DX = 0.0 ! ! R34 R(31,32) 1.4027 -DE/DX = 0.0 ! ! R35 R(31,39) 1.527 -DE/DX = 0.0 ! ! R36 R(32,33) 1.0881 -DE/DX = 0.0 ! ! R37 R(32,34) 1.3912 -DE/DX = 0.0 ! ! R38 R(34,35) 1.0889 -DE/DX = 0.0 ! ! R39 R(34,36) 1.3913 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0882 -DE/DX = 0.0 ! ! R41 R(36,38) 1.4027 -DE/DX = 0.0 ! ! R42 R(38,49) 1.5251 -DE/DX = 0.0 ! ! R43 R(39,40) 1.0953 -DE/DX = 0.0 ! ! R44 R(39,41) 1.5423 -DE/DX = 0.0 ! ! R45 R(39,45) 1.5427 -DE/DX = 0.0 ! ! R46 R(41,42) 1.0961 -DE/DX = 0.0 ! ! R47 R(41,43) 1.0983 -DE/DX = 0.0 ! ! R48 R(41,44) 1.0968 -DE/DX = 0.0 ! ! R49 R(45,46) 1.0956 -DE/DX = 0.0 ! ! R50 R(45,47) 1.0981 -DE/DX = 0.0 ! ! R51 R(45,48) 1.0984 -DE/DX = 0.0 ! ! R52 R(49,50) 1.0929 -DE/DX = 0.0 ! ! R53 R(49,51) 1.5414 -DE/DX = 0.0 ! ! R54 R(49,55) 1.5434 -DE/DX = 0.0 ! ! R55 R(51,52) 1.0937 -DE/DX = 0.0 ! ! R56 R(51,53) 1.0988 -DE/DX = 0.0 ! ! R57 R(51,54) 1.0981 -DE/DX = 0.0 ! ! R58 R(55,56) 1.0951 -DE/DX = 0.0 ! ! R59 R(55,57) 1.0987 -DE/DX = 0.0 ! ! R60 R(55,58) 1.0979 -DE/DX = 0.0 ! ! R61 R(59,60) 1.4224 -DE/DX = 0.0 ! ! R62 R(59,67) 1.4187 -DE/DX = 0.0 ! ! R63 R(59,117) 2.0244 -DE/DX = 0.0 ! ! R64 R(60,61) 1.4012 -DE/DX = 0.0 ! ! R65 R(60,82) 1.5266 -DE/DX = 0.0 ! ! R66 R(61,62) 1.0873 -DE/DX = 0.0 ! ! R67 R(61,63) 1.3936 -DE/DX = 0.0 ! ! R68 R(63,64) 1.0891 -DE/DX = 0.0 ! ! R69 R(63,65) 1.3898 -DE/DX = 0.0 ! ! R70 R(65,66) 1.0889 -DE/DX = 0.0 ! ! R71 R(65,67) 1.4048 -DE/DX = 0.0 ! ! R72 R(67,68) 1.5268 -DE/DX = 0.0 ! ! R73 R(68,69) 1.0905 -DE/DX = 0.0 ! ! R74 R(68,70) 1.5409 -DE/DX = 0.0 ! ! R75 R(68,74) 1.5431 -DE/DX = 0.0 ! ! R76 R(70,71) 1.0945 -DE/DX = 0.0 ! ! R77 R(70,72) 1.0988 -DE/DX = 0.0 ! ! R78 R(70,73) 1.0985 -DE/DX = 0.0 ! ! R79 R(74,75) 1.0982 -DE/DX = 0.0 ! ! R80 R(74,76) 1.099 -DE/DX = 0.0 ! ! R81 R(74,77) 1.0977 -DE/DX = 0.0 ! ! R82 R(78,79) 1.0978 -DE/DX = 0.0 ! ! R83 R(78,80) 1.0986 -DE/DX = 0.0 ! ! R84 R(78,81) 1.0981 -DE/DX = 0.0 ! ! R85 R(78,82) 1.5431 -DE/DX = 0.0 ! ! R86 R(82,83) 1.0976 -DE/DX = 0.0 ! ! R87 R(82,84) 1.5378 -DE/DX = 0.0 ! ! R88 R(84,85) 1.0976 -DE/DX = 0.0 ! ! R89 R(84,86) 1.0982 -DE/DX = 0.0 ! ! R90 R(84,87) 1.0986 -DE/DX = 0.0 ! ! R91 R(88,89) 1.4021 -DE/DX = 0.0 ! ! R92 R(88,106) 1.5203 -DE/DX = 0.0 ! ! R93 R(88,118) 1.4196 -DE/DX = 0.0 ! ! R94 R(89,90) 1.0872 -DE/DX = 0.0 ! ! R95 R(89,91) 1.3933 -DE/DX = 0.0 ! ! R96 R(91,92) 1.089 -DE/DX = 0.0 ! ! R97 R(91,93) 1.3899 -DE/DX = 0.0 ! ! R98 R(93,94) 1.0887 -DE/DX = 0.0 ! ! R99 R(93,95) 1.4039 -DE/DX = 0.0 ! ! R100 R(95,96) 1.5292 -DE/DX = 0.0 ! ! R101 R(95,118) 1.4189 -DE/DX = 0.0 ! ! R102 R(96,97) 1.0935 -DE/DX = 0.0 ! ! R103 R(96,98) 1.5407 -DE/DX = 0.0 ! ! R104 R(96,102) 1.5421 -DE/DX = 0.0 ! ! R105 R(98,99) 1.0952 -DE/DX = 0.0 ! ! R106 R(98,100) 1.099 -DE/DX = 0.0 ! ! R107 R(98,101) 1.0986 -DE/DX = 0.0 ! ! R108 R(102,103) 1.0979 -DE/DX = 0.0 ! ! R109 R(102,104) 1.0988 -DE/DX = 0.0 ! ! R110 R(102,105) 1.0982 -DE/DX = 0.0 ! ! R111 R(106,107) 1.1036 -DE/DX = 0.0 ! ! R112 R(106,108) 1.5369 -DE/DX = 0.0 ! ! R113 R(106,112) 1.5362 -DE/DX = 0.0 ! ! R114 R(108,109) 1.0976 -DE/DX = 0.0 ! ! R115 R(108,110) 1.0979 -DE/DX = 0.0 ! ! R116 R(108,111) 1.0983 -DE/DX = 0.0 ! ! R117 R(112,113) 1.0961 -DE/DX = 0.0 ! ! R118 R(112,114) 1.0987 -DE/DX = 0.0 ! ! R119 R(112,115) 1.0963 -DE/DX = 0.0 ! ! R120 R(116,119) 2.5474 -DE/DX = 0.0 ! ! R121 R(117,118) 2.0151 -DE/DX = 0.0 ! ! R122 R(117,119) 2.7214 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.292 -DE/DX = 0.0 ! ! A2 A(2,1,116) 121.2999 -DE/DX = 0.0 ! ! A3 A(9,1,116) 118.4027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5342 -DE/DX = 0.0 ! ! A5 A(1,2,20) 124.0622 -DE/DX = 0.0 ! ! A6 A(3,2,20) 117.4031 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9915 -DE/DX = 0.0 ! ! A8 A(2,3,5) 121.5051 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.4984 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.1941 -DE/DX = 0.0 ! ! A11 A(3,5,7) 119.5369 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2689 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.7776 -DE/DX = 0.0 ! ! A14 A(5,7,9) 121.21 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.0119 -DE/DX = 0.0 ! ! A16 A(1,9,7) 118.905 -DE/DX = 0.0 ! ! A17 A(1,9,10) 123.1213 -DE/DX = 0.0 ! ! A18 A(7,9,10) 117.9592 -DE/DX = 0.0 ! ! A19 A(9,10,11) 107.5082 -DE/DX = 0.0 ! ! A20 A(9,10,12) 111.2138 -DE/DX = 0.0 ! ! A21 A(9,10,16) 112.3071 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.5685 -DE/DX = 0.0 ! ! A23 A(11,10,16) 106.7177 -DE/DX = 0.0 ! ! A24 A(12,10,16) 111.2337 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9638 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.3833 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.1172 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6574 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.366 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2796 -DE/DX = 0.0 ! ! A31 A(10,16,17) 110.9613 -DE/DX = 0.0 ! ! A32 A(10,16,18) 109.8009 -DE/DX = 0.0 ! ! A33 A(10,16,19) 111.3601 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.6158 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.2183 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.7838 -DE/DX = 0.0 ! ! A37 A(2,20,21) 107.781 -DE/DX = 0.0 ! ! A38 A(2,20,22) 112.9572 -DE/DX = 0.0 ! ! A39 A(2,20,26) 110.8694 -DE/DX = 0.0 ! ! A40 A(21,20,22) 106.9558 -DE/DX = 0.0 ! ! A41 A(21,20,26) 107.3547 -DE/DX = 0.0 ! ! A42 A(22,20,26) 110.6447 -DE/DX = 0.0 ! ! A43 A(20,22,23) 111.0899 -DE/DX = 0.0 ! ! A44 A(20,22,24) 109.6022 -DE/DX = 0.0 ! ! A45 A(20,22,25) 111.6773 -DE/DX = 0.0 ! ! A46 A(23,22,24) 108.5146 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.1715 -DE/DX = 0.0 ! ! A48 A(24,22,25) 107.6697 -DE/DX = 0.0 ! ! A49 A(20,26,27) 110.9047 -DE/DX = 0.0 ! ! A50 A(20,26,28) 110.5033 -DE/DX = 0.0 ! ! A51 A(20,26,29) 110.3822 -DE/DX = 0.0 ! ! A52 A(27,26,28) 108.1438 -DE/DX = 0.0 ! ! A53 A(27,26,29) 108.4867 -DE/DX = 0.0 ! ! A54 A(28,26,29) 108.3369 -DE/DX = 0.0 ! ! A55 A(31,30,38) 120.3533 -DE/DX = 0.0 ! ! A56 A(31,30,116) 119.4179 -DE/DX = 0.0 ! ! A57 A(38,30,116) 119.9461 -DE/DX = 0.0 ! ! A58 A(30,31,32) 118.5076 -DE/DX = 0.0 ! ! A59 A(30,31,39) 124.5464 -DE/DX = 0.0 ! ! A60 A(32,31,39) 116.9397 -DE/DX = 0.0 ! ! A61 A(31,32,33) 118.7195 -DE/DX = 0.0 ! ! A62 A(31,32,34) 121.6259 -DE/DX = 0.0 ! ! A63 A(33,32,34) 119.6538 -DE/DX = 0.0 ! ! A64 A(32,34,35) 120.3423 -DE/DX = 0.0 ! ! A65 A(32,34,36) 119.2982 -DE/DX = 0.0 ! ! A66 A(35,34,36) 120.3551 -DE/DX = 0.0 ! ! A67 A(34,36,37) 119.7552 -DE/DX = 0.0 ! ! A68 A(34,36,38) 121.5495 -DE/DX = 0.0 ! ! A69 A(37,36,38) 118.695 -DE/DX = 0.0 ! ! A70 A(30,38,36) 118.5459 -DE/DX = 0.0 ! ! A71 A(30,38,49) 124.5722 -DE/DX = 0.0 ! ! A72 A(36,38,49) 116.8819 -DE/DX = 0.0 ! ! A73 A(31,39,40) 108.6615 -DE/DX = 0.0 ! ! A74 A(31,39,41) 111.3804 -DE/DX = 0.0 ! ! A75 A(31,39,45) 111.1781 -DE/DX = 0.0 ! ! A76 A(40,39,41) 107.4012 -DE/DX = 0.0 ! ! A77 A(40,39,45) 108.0118 -DE/DX = 0.0 ! ! A78 A(41,39,45) 110.063 -DE/DX = 0.0 ! ! A79 A(39,41,42) 110.9562 -DE/DX = 0.0 ! ! A80 A(39,41,43) 111.025 -DE/DX = 0.0 ! ! A81 A(39,41,44) 109.6795 -DE/DX = 0.0 ! ! A82 A(42,41,43) 108.9135 -DE/DX = 0.0 ! ! A83 A(42,41,44) 108.2494 -DE/DX = 0.0 ! ! A84 A(43,41,44) 107.9246 -DE/DX = 0.0 ! ! A85 A(39,45,46) 111.6599 -DE/DX = 0.0 ! ! A86 A(39,45,47) 110.1288 -DE/DX = 0.0 ! ! A87 A(39,45,48) 110.3235 -DE/DX = 0.0 ! ! A88 A(46,45,47) 108.3683 -DE/DX = 0.0 ! ! A89 A(46,45,48) 108.11 -DE/DX = 0.0 ! ! A90 A(47,45,48) 108.1483 -DE/DX = 0.0 ! ! A91 A(38,49,50) 108.288 -DE/DX = 0.0 ! ! A92 A(38,49,51) 111.3664 -DE/DX = 0.0 ! ! A93 A(38,49,55) 111.6755 -DE/DX = 0.0 ! ! A94 A(50,49,51) 108.3909 -DE/DX = 0.0 ! ! A95 A(50,49,55) 107.014 -DE/DX = 0.0 ! ! A96 A(51,49,55) 109.9396 -DE/DX = 0.0 ! ! A97 A(49,51,52) 111.5802 -DE/DX = 0.0 ! ! A98 A(49,51,53) 109.8577 -DE/DX = 0.0 ! ! A99 A(49,51,54) 110.2579 -DE/DX = 0.0 ! ! A100 A(52,51,53) 108.6154 -DE/DX = 0.0 ! ! A101 A(52,51,54) 108.3347 -DE/DX = 0.0 ! ! A102 A(53,51,54) 108.106 -DE/DX = 0.0 ! ! A103 A(49,55,56) 111.3652 -DE/DX = 0.0 ! ! A104 A(49,55,57) 109.7232 -DE/DX = 0.0 ! ! A105 A(49,55,58) 110.9756 -DE/DX = 0.0 ! ! A106 A(56,55,57) 108.6038 -DE/DX = 0.0 ! ! A107 A(56,55,58) 108.3125 -DE/DX = 0.0 ! ! A108 A(57,55,58) 107.756 -DE/DX = 0.0 ! ! A109 A(60,59,67) 119.5877 -DE/DX = 0.0 ! ! A110 A(60,59,117) 117.3395 -DE/DX = 0.0 ! ! A111 A(67,59,117) 123.0411 -DE/DX = 0.0 ! ! A112 A(59,60,61) 119.3097 -DE/DX = 0.0 ! ! A113 A(59,60,82) 121.5116 -DE/DX = 0.0 ! ! A114 A(61,60,82) 119.144 -DE/DX = 0.0 ! ! A115 A(60,61,62) 119.7008 -DE/DX = 0.0 ! ! A116 A(60,61,63) 121.164 -DE/DX = 0.0 ! ! A117 A(62,61,63) 119.1329 -DE/DX = 0.0 ! ! A118 A(61,63,64) 120.2321 -DE/DX = 0.0 ! ! A119 A(61,63,65) 119.4223 -DE/DX = 0.0 ! ! A120 A(64,63,65) 120.3447 -DE/DX = 0.0 ! ! A121 A(63,65,66) 119.5731 -DE/DX = 0.0 ! ! A122 A(63,65,67) 121.5235 -DE/DX = 0.0 ! ! A123 A(66,65,67) 118.9031 -DE/DX = 0.0 ! ! A124 A(59,67,65) 118.9593 -DE/DX = 0.0 ! ! A125 A(59,67,68) 124.6501 -DE/DX = 0.0 ! ! A126 A(65,67,68) 116.3896 -DE/DX = 0.0 ! ! A127 A(67,68,69) 108.6577 -DE/DX = 0.0 ! ! A128 A(67,68,70) 111.7491 -DE/DX = 0.0 ! ! A129 A(67,68,74) 111.6118 -DE/DX = 0.0 ! ! A130 A(69,68,70) 106.6445 -DE/DX = 0.0 ! ! A131 A(69,68,74) 107.315 -DE/DX = 0.0 ! ! A132 A(70,68,74) 110.6164 -DE/DX = 0.0 ! ! A133 A(68,70,71) 110.8662 -DE/DX = 0.0 ! ! A134 A(68,70,72) 110.5073 -DE/DX = 0.0 ! ! A135 A(68,70,73) 110.0495 -DE/DX = 0.0 ! ! A136 A(71,70,72) 108.7951 -DE/DX = 0.0 ! ! A137 A(71,70,73) 108.3385 -DE/DX = 0.0 ! ! A138 A(72,70,73) 108.2107 -DE/DX = 0.0 ! ! A139 A(68,74,75) 111.283 -DE/DX = 0.0 ! ! A140 A(68,74,76) 109.9199 -DE/DX = 0.0 ! ! A141 A(68,74,77) 111.0959 -DE/DX = 0.0 ! ! A142 A(75,74,76) 108.5168 -DE/DX = 0.0 ! ! A143 A(75,74,77) 107.9353 -DE/DX = 0.0 ! ! A144 A(76,74,77) 107.9834 -DE/DX = 0.0 ! ! A145 A(79,78,80) 108.1817 -DE/DX = 0.0 ! ! A146 A(79,78,81) 108.014 -DE/DX = 0.0 ! ! A147 A(79,78,82) 111.2675 -DE/DX = 0.0 ! ! A148 A(80,78,81) 108.5589 -DE/DX = 0.0 ! ! A149 A(80,78,82) 110.1761 -DE/DX = 0.0 ! ! A150 A(81,78,82) 110.5527 -DE/DX = 0.0 ! ! A151 A(60,82,78) 109.8603 -DE/DX = 0.0 ! ! A152 A(60,82,83) 107.5167 -DE/DX = 0.0 ! ! A153 A(60,82,84) 114.9078 -DE/DX = 0.0 ! ! A154 A(78,82,83) 107.0758 -DE/DX = 0.0 ! ! A155 A(78,82,84) 110.2582 -DE/DX = 0.0 ! ! A156 A(83,82,84) 106.8559 -DE/DX = 0.0 ! ! A157 A(82,84,85) 111.2705 -DE/DX = 0.0 ! ! A158 A(82,84,86) 109.3463 -DE/DX = 0.0 ! ! A159 A(82,84,87) 111.792 -DE/DX = 0.0 ! ! A160 A(85,84,86) 108.5797 -DE/DX = 0.0 ! ! A161 A(85,84,87) 108.314 -DE/DX = 0.0 ! ! A162 A(86,84,87) 107.4118 -DE/DX = 0.0 ! ! A163 A(89,88,106) 118.6466 -DE/DX = 0.0 ! ! A164 A(89,88,118) 119.228 -DE/DX = 0.0 ! ! A165 A(106,88,118) 122.0863 -DE/DX = 0.0 ! ! A166 A(88,89,90) 119.5012 -DE/DX = 0.0 ! ! A167 A(88,89,91) 121.2732 -DE/DX = 0.0 ! ! A168 A(90,89,91) 119.2255 -DE/DX = 0.0 ! ! A169 A(89,91,92) 120.2201 -DE/DX = 0.0 ! ! A170 A(89,91,93) 119.3346 -DE/DX = 0.0 ! ! A171 A(92,91,93) 120.4438 -DE/DX = 0.0 ! ! A172 A(91,93,94) 119.7269 -DE/DX = 0.0 ! ! A173 A(91,93,95) 121.4728 -DE/DX = 0.0 ! ! A174 A(94,93,95) 118.8003 -DE/DX = 0.0 ! ! A175 A(93,95,96) 116.66 -DE/DX = 0.0 ! ! A176 A(93,95,118) 119.0399 -DE/DX = 0.0 ! ! A177 A(96,95,118) 124.2999 -DE/DX = 0.0 ! ! A178 A(95,96,97) 108.7341 -DE/DX = 0.0 ! ! A179 A(95,96,98) 111.6109 -DE/DX = 0.0 ! ! A180 A(95,96,102) 111.3108 -DE/DX = 0.0 ! ! A181 A(97,96,98) 107.3165 -DE/DX = 0.0 ! ! A182 A(97,96,102) 106.3841 -DE/DX = 0.0 ! ! A183 A(98,96,102) 111.2319 -DE/DX = 0.0 ! ! A184 A(96,98,99) 110.9241 -DE/DX = 0.0 ! ! A185 A(96,98,100) 110.57 -DE/DX = 0.0 ! ! A186 A(96,98,101) 110.0701 -DE/DX = 0.0 ! ! A187 A(99,98,100) 108.7121 -DE/DX = 0.0 ! ! A188 A(99,98,101) 108.3513 -DE/DX = 0.0 ! ! A189 A(100,98,101) 108.1344 -DE/DX = 0.0 ! ! A190 A(96,102,103) 110.8436 -DE/DX = 0.0 ! ! A191 A(96,102,104) 109.8967 -DE/DX = 0.0 ! ! A192 A(96,102,105) 111.3101 -DE/DX = 0.0 ! ! A193 A(103,102,104) 108.6119 -DE/DX = 0.0 ! ! A194 A(103,102,105) 108.1179 -DE/DX = 0.0 ! ! A195 A(104,102,105) 107.9662 -DE/DX = 0.0 ! ! A196 A(88,106,107) 106.8332 -DE/DX = 0.0 ! ! A197 A(88,106,108) 115.5795 -DE/DX = 0.0 ! ! A198 A(88,106,112) 110.3887 -DE/DX = 0.0 ! ! A199 A(107,106,108) 105.8038 -DE/DX = 0.0 ! ! A200 A(107,106,112) 106.9262 -DE/DX = 0.0 ! ! A201 A(108,106,112) 110.7742 -DE/DX = 0.0 ! ! A202 A(106,108,109) 111.3258 -DE/DX = 0.0 ! ! A203 A(106,108,110) 109.2444 -DE/DX = 0.0 ! ! A204 A(106,108,111) 111.6264 -DE/DX = 0.0 ! ! A205 A(109,108,110) 108.7171 -DE/DX = 0.0 ! ! A206 A(109,108,111) 108.3282 -DE/DX = 0.0 ! ! A207 A(110,108,111) 107.4821 -DE/DX = 0.0 ! ! A208 A(106,112,113) 111.4441 -DE/DX = 0.0 ! ! A209 A(106,112,114) 109.6236 -DE/DX = 0.0 ! ! A210 A(106,112,115) 110.7081 -DE/DX = 0.0 ! ! A211 A(113,112,114) 108.3963 -DE/DX = 0.0 ! ! A212 A(113,112,115) 108.0198 -DE/DX = 0.0 ! ! A213 A(114,112,115) 108.5672 -DE/DX = 0.0 ! ! A214 A(1,116,30) 104.11 -DE/DX = 0.0 ! ! A215 A(1,116,119) 115.3689 -DE/DX = 0.0 ! ! A216 A(30,116,119) 139.0742 -DE/DX = 0.0 ! ! A217 A(59,117,118) 97.5747 -DE/DX = 0.0 ! ! A218 A(59,117,119) 90.5337 -DE/DX = 0.0 ! ! A219 A(118,117,119) 113.9255 -DE/DX = 0.0 ! ! A220 A(88,118,95) 119.5996 -DE/DX = 0.0 ! ! A221 A(88,118,117) 124.7612 -DE/DX = 0.0 ! ! A222 A(95,118,117) 115.5975 -DE/DX = 0.0 ! ! A223 A(116,119,117) 91.5571 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.4247 -DE/DX = 0.0 ! ! D2 D(9,1,2,20) -179.3025 -DE/DX = 0.0 ! ! D3 D(116,1,2,3) 179.5673 -DE/DX = 0.0 ! ! D4 D(116,1,2,20) -0.1599 -DE/DX = 0.0 ! ! D5 D(2,1,9,7) 0.7606 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 179.3431 -DE/DX = 0.0 ! ! D7 D(116,1,9,7) -178.4066 -DE/DX = 0.0 ! ! D8 D(116,1,9,10) 0.176 -DE/DX = 0.0 ! ! D9 D(2,1,116,30) -115.6001 -DE/DX = 0.0 ! ! D10 D(2,1,116,119) 53.3316 -DE/DX = 0.0 ! ! D11 D(9,1,116,30) 63.5583 -DE/DX = 0.0 ! ! D12 D(9,1,116,119) -127.5101 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.664 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -1.1512 -DE/DX = 0.0 ! ! D15 D(20,2,3,4) -0.5905 -DE/DX = 0.0 ! ! D16 D(20,2,3,5) 178.5943 -DE/DX = 0.0 ! ! D17 D(1,2,20,21) 10.8439 -DE/DX = 0.0 ! ! D18 D(1,2,20,22) 128.7779 -DE/DX = 0.0 ! ! D19 D(1,2,20,26) -106.3826 -DE/DX = 0.0 ! ! D20 D(3,2,20,21) -168.8861 -DE/DX = 0.0 ! ! D21 D(3,2,20,22) -50.9522 -DE/DX = 0.0 ! ! D22 D(3,2,20,26) 73.8873 -DE/DX = 0.0 ! ! D23 D(2,3,5,6) -179.1884 -DE/DX = 0.0 ! ! D24 D(2,3,5,7) 0.6641 -DE/DX = 0.0 ! ! D25 D(4,3,5,6) -0.0077 -DE/DX = 0.0 ! ! D26 D(4,3,5,7) 179.8448 -DE/DX = 0.0 ! ! D27 D(3,5,7,8) -179.6916 -DE/DX = 0.0 ! ! D28 D(3,5,7,9) 0.5807 -DE/DX = 0.0 ! ! D29 D(6,5,7,8) 0.1608 -DE/DX = 0.0 ! ! D30 D(6,5,7,9) -179.5669 -DE/DX = 0.0 ! ! D31 D(5,7,9,1) -1.277 -DE/DX = 0.0 ! ! D32 D(5,7,9,10) -179.933 -DE/DX = 0.0 ! ! D33 D(8,7,9,1) 178.9932 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 0.3372 -DE/DX = 0.0 ! ! D35 D(1,9,10,11) 10.0666 -DE/DX = 0.0 ! ! D36 D(1,9,10,12) -107.447 -DE/DX = 0.0 ! ! D37 D(1,9,10,16) 127.1606 -DE/DX = 0.0 ! ! D38 D(7,9,10,11) -171.3382 -DE/DX = 0.0 ! ! D39 D(7,9,10,12) 71.1482 -DE/DX = 0.0 ! ! D40 D(7,9,10,16) -54.2443 -DE/DX = 0.0 ! ! D41 D(9,10,12,13) 58.661 -DE/DX = 0.0 ! ! D42 D(9,10,12,14) -61.8584 -DE/DX = 0.0 ! ! D43 D(9,10,12,15) 178.6402 -DE/DX = 0.0 ! ! D44 D(11,10,12,13) -58.8159 -DE/DX = 0.0 ! ! D45 D(11,10,12,14) -179.3354 -DE/DX = 0.0 ! ! D46 D(11,10,12,15) 61.1632 -DE/DX = 0.0 ! ! D47 D(16,10,12,13) -175.3497 -DE/DX = 0.0 ! ! D48 D(16,10,12,14) 64.1309 -DE/DX = 0.0 ! ! D49 D(16,10,12,15) -55.3706 -DE/DX = 0.0 ! ! D50 D(9,10,16,17) -55.4398 -DE/DX = 0.0 ! ! D51 D(9,10,16,18) -175.5227 -DE/DX = 0.0 ! ! D52 D(9,10,16,19) 65.1781 -DE/DX = 0.0 ! ! D53 D(11,10,16,17) 62.1251 -DE/DX = 0.0 ! ! D54 D(11,10,16,18) -57.9577 -DE/DX = 0.0 ! ! D55 D(11,10,16,19) -177.257 -DE/DX = 0.0 ! ! D56 D(12,10,16,17) 179.1786 -DE/DX = 0.0 ! ! D57 D(12,10,16,18) 59.0957 -DE/DX = 0.0 ! ! D58 D(12,10,16,19) -60.2035 -DE/DX = 0.0 ! ! D59 D(2,20,22,23) -54.0841 -DE/DX = 0.0 ! ! D60 D(2,20,22,24) -173.9934 -DE/DX = 0.0 ! ! D61 D(2,20,22,25) 66.779 -DE/DX = 0.0 ! ! D62 D(21,20,22,23) 64.3318 -DE/DX = 0.0 ! ! D63 D(21,20,22,24) -55.5775 -DE/DX = 0.0 ! ! D64 D(21,20,22,25) -174.8052 -DE/DX = 0.0 ! ! D65 D(26,20,22,23) -179.0456 -DE/DX = 0.0 ! ! D66 D(26,20,22,24) 61.0451 -DE/DX = 0.0 ! ! D67 D(26,20,22,25) -58.1826 -DE/DX = 0.0 ! ! D68 D(2,20,26,27) 57.1354 -DE/DX = 0.0 ! ! D69 D(2,20,26,28) -62.7803 -DE/DX = 0.0 ! ! D70 D(2,20,26,29) 177.4012 -DE/DX = 0.0 ! ! D71 D(21,20,26,27) -60.3521 -DE/DX = 0.0 ! ! D72 D(21,20,26,28) 179.7323 -DE/DX = 0.0 ! ! D73 D(21,20,26,29) 59.9138 -DE/DX = 0.0 ! ! D74 D(22,20,26,27) -176.7277 -DE/DX = 0.0 ! ! D75 D(22,20,26,28) 63.3566 -DE/DX = 0.0 ! ! D76 D(22,20,26,29) -56.4619 -DE/DX = 0.0 ! ! D77 D(38,30,31,32) -3.5813 -DE/DX = 0.0 ! ! D78 D(38,30,31,39) 177.363 -DE/DX = 0.0 ! ! D79 D(116,30,31,32) 170.3087 -DE/DX = 0.0 ! ! D80 D(116,30,31,39) -8.7469 -DE/DX = 0.0 ! ! D81 D(31,30,38,36) 3.7818 -DE/DX = 0.0 ! ! D82 D(31,30,38,49) -176.2688 -DE/DX = 0.0 ! ! D83 D(116,30,38,36) -170.0759 -DE/DX = 0.0 ! ! D84 D(116,30,38,49) 9.8734 -DE/DX = 0.0 ! ! D85 D(31,30,116,1) -127.6181 -DE/DX = 0.0 ! ! D86 D(31,30,116,119) 67.7371 -DE/DX = 0.0 ! ! D87 D(38,30,116,1) 46.2972 -DE/DX = 0.0 ! ! D88 D(38,30,116,119) -118.3476 -DE/DX = 0.0 ! ! D89 D(30,31,32,33) -178.7789 -DE/DX = 0.0 ! ! D90 D(30,31,32,34) 0.895 -DE/DX = 0.0 ! ! D91 D(39,31,32,33) 0.3486 -DE/DX = 0.0 ! ! D92 D(39,31,32,34) -179.9776 -DE/DX = 0.0 ! ! D93 D(30,31,39,40) -5.9379 -DE/DX = 0.0 ! ! D94 D(30,31,39,41) -124.0506 -DE/DX = 0.0 ! ! D95 D(30,31,39,45) 112.8037 -DE/DX = 0.0 ! ! D96 D(32,31,39,40) 174.9929 -DE/DX = 0.0 ! ! D97 D(32,31,39,41) 56.8803 -DE/DX = 0.0 ! ! D98 D(32,31,39,45) -66.2655 -DE/DX = 0.0 ! ! D99 D(31,32,34,35) -179.2111 -DE/DX = 0.0 ! ! D100 D(31,32,34,36) 1.5519 -DE/DX = 0.0 ! ! D101 D(33,32,34,35) 0.4597 -DE/DX = 0.0 ! ! D102 D(33,32,34,36) -178.7772 -DE/DX = 0.0 ! ! D103 D(32,34,36,37) 178.4733 -DE/DX = 0.0 ! ! D104 D(32,34,36,38) -1.3403 -DE/DX = 0.0 ! ! D105 D(35,34,36,37) -0.7636 -DE/DX = 0.0 ! ! D106 D(35,34,36,38) 179.4228 -DE/DX = 0.0 ! ! D107 D(34,36,38,30) -1.3042 -DE/DX = 0.0 ! ! D108 D(34,36,38,49) 178.7426 -DE/DX = 0.0 ! ! D109 D(37,36,38,30) 178.8803 -DE/DX = 0.0 ! ! D110 D(37,36,38,49) -1.0729 -DE/DX = 0.0 ! ! D111 D(30,38,49,50) 7.4352 -DE/DX = 0.0 ! ! D112 D(30,38,49,51) -111.6492 -DE/DX = 0.0 ! ! D113 D(30,38,49,55) 125.0144 -DE/DX = 0.0 ! ! D114 D(36,38,49,50) -172.6147 -DE/DX = 0.0 ! ! D115 D(36,38,49,51) 68.3009 -DE/DX = 0.0 ! ! D116 D(36,38,49,55) -55.0355 -DE/DX = 0.0 ! ! D117 D(31,39,41,42) 58.2844 -DE/DX = 0.0 ! ! D118 D(31,39,41,43) -62.9849 -DE/DX = 0.0 ! ! D119 D(31,39,41,44) 177.8297 -DE/DX = 0.0 ! ! D120 D(40,39,41,42) -60.5841 -DE/DX = 0.0 ! ! D121 D(40,39,41,43) 178.1465 -DE/DX = 0.0 ! ! D122 D(40,39,41,44) 58.9611 -DE/DX = 0.0 ! ! D123 D(45,39,41,42) -177.935 -DE/DX = 0.0 ! ! D124 D(45,39,41,43) 60.7956 -DE/DX = 0.0 ! ! D125 D(45,39,41,44) -58.3897 -DE/DX = 0.0 ! ! D126 D(31,39,45,46) -57.6814 -DE/DX = 0.0 ! ! D127 D(31,39,45,47) -178.1243 -DE/DX = 0.0 ! ! D128 D(31,39,45,48) 62.5672 -DE/DX = 0.0 ! ! D129 D(40,39,45,46) 61.4497 -DE/DX = 0.0 ! ! D130 D(40,39,45,47) -58.9932 -DE/DX = 0.0 ! ! D131 D(40,39,45,48) -178.3018 -DE/DX = 0.0 ! ! D132 D(41,39,45,46) 178.4205 -DE/DX = 0.0 ! ! D133 D(41,39,45,47) 57.9776 -DE/DX = 0.0 ! ! D134 D(41,39,45,48) -61.3309 -DE/DX = 0.0 ! ! D135 D(38,49,51,52) 58.0203 -DE/DX = 0.0 ! ! D136 D(38,49,51,53) -62.4988 -DE/DX = 0.0 ! ! D137 D(38,49,51,54) 178.4555 -DE/DX = 0.0 ! ! D138 D(50,49,51,52) -61.0027 -DE/DX = 0.0 ! ! D139 D(50,49,51,53) 178.4781 -DE/DX = 0.0 ! ! D140 D(50,49,51,54) 59.4325 -DE/DX = 0.0 ! ! D141 D(55,49,51,52) -177.6588 -DE/DX = 0.0 ! ! D142 D(55,49,51,53) 61.822 -DE/DX = 0.0 ! ! D143 D(55,49,51,54) -57.2236 -DE/DX = 0.0 ! ! D144 D(38,49,55,56) -52.1985 -DE/DX = 0.0 ! ! D145 D(38,49,55,57) -172.4741 -DE/DX = 0.0 ! ! D146 D(38,49,55,58) 68.5523 -DE/DX = 0.0 ! ! D147 D(50,49,55,56) 66.1443 -DE/DX = 0.0 ! ! D148 D(50,49,55,57) -54.1313 -DE/DX = 0.0 ! ! D149 D(50,49,55,58) -173.1049 -DE/DX = 0.0 ! ! D150 D(51,49,55,56) -176.3402 -DE/DX = 0.0 ! ! D151 D(51,49,55,57) 63.3842 -DE/DX = 0.0 ! ! D152 D(51,49,55,58) -55.5894 -DE/DX = 0.0 ! ! D153 D(67,59,60,61) -1.3245 -DE/DX = 0.0 ! ! D154 D(67,59,60,82) 176.513 -DE/DX = 0.0 ! ! D155 D(117,59,60,61) 176.6912 -DE/DX = 0.0 ! ! D156 D(117,59,60,82) -5.4713 -DE/DX = 0.0 ! ! D157 D(60,59,67,65) 2.0295 -DE/DX = 0.0 ! ! D158 D(60,59,67,68) -177.604 -DE/DX = 0.0 ! ! D159 D(117,59,67,65) -175.8678 -DE/DX = 0.0 ! ! D160 D(117,59,67,68) 4.4987 -DE/DX = 0.0 ! ! D161 D(60,59,117,118) -130.2895 -DE/DX = 0.0 ! ! D162 D(60,59,117,119) 115.4821 -DE/DX = 0.0 ! ! D163 D(67,59,117,118) 47.652 -DE/DX = 0.0 ! ! D164 D(67,59,117,119) -66.5763 -DE/DX = 0.0 ! ! D165 D(59,60,61,62) -179.7717 -DE/DX = 0.0 ! ! D166 D(59,60,61,63) -0.3289 -DE/DX = 0.0 ! ! D167 D(82,60,61,62) 2.3391 -DE/DX = 0.0 ! ! D168 D(82,60,61,63) -178.2181 -DE/DX = 0.0 ! ! D169 D(59,60,82,78) -82.0549 -DE/DX = 0.0 ! ! D170 D(59,60,82,83) 34.1379 -DE/DX = 0.0 ! ! D171 D(59,60,82,84) 152.9413 -DE/DX = 0.0 ! ! D172 D(61,60,82,78) 95.7861 -DE/DX = 0.0 ! ! D173 D(61,60,82,83) -148.0211 -DE/DX = 0.0 ! ! D174 D(61,60,82,84) -29.2177 -DE/DX = 0.0 ! ! D175 D(60,61,63,64) -179.089 -DE/DX = 0.0 ! ! D176 D(60,61,63,65) 1.2538 -DE/DX = 0.0 ! ! D177 D(62,61,63,64) 0.3569 -DE/DX = 0.0 ! ! D178 D(62,61,63,65) -179.3003 -DE/DX = 0.0 ! ! D179 D(61,63,65,66) 179.2852 -DE/DX = 0.0 ! ! D180 D(61,63,65,67) -0.5144 -DE/DX = 0.0 ! ! D181 D(64,63,65,66) -0.3716 -DE/DX = 0.0 ! ! D182 D(64,63,65,67) 179.8287 -DE/DX = 0.0 ! ! D183 D(63,65,67,59) -1.1247 -DE/DX = 0.0 ! ! D184 D(63,65,67,68) 178.5388 -DE/DX = 0.0 ! ! D185 D(66,65,67,59) 179.0744 -DE/DX = 0.0 ! ! D186 D(66,65,67,68) -1.2621 -DE/DX = 0.0 ! ! D187 D(59,67,68,69) 3.6496 -DE/DX = 0.0 ! ! D188 D(59,67,68,70) -113.7501 -DE/DX = 0.0 ! ! D189 D(59,67,68,74) 121.7915 -DE/DX = 0.0 ! ! D190 D(65,67,68,69) -175.9924 -DE/DX = 0.0 ! ! D191 D(65,67,68,70) 66.6078 -DE/DX = 0.0 ! ! D192 D(65,67,68,74) -57.8505 -DE/DX = 0.0 ! ! D193 D(67,68,70,71) 59.0354 -DE/DX = 0.0 ! ! D194 D(67,68,70,72) -61.6753 -DE/DX = 0.0 ! ! D195 D(67,68,70,73) 178.8734 -DE/DX = 0.0 ! ! D196 D(69,68,70,71) -59.5692 -DE/DX = 0.0 ! ! D197 D(69,68,70,72) 179.7201 -DE/DX = 0.0 ! ! D198 D(69,68,70,73) 60.2688 -DE/DX = 0.0 ! ! D199 D(74,68,70,71) -175.9519 -DE/DX = 0.0 ! ! D200 D(74,68,70,72) 63.3374 -DE/DX = 0.0 ! ! D201 D(74,68,70,73) -56.1139 -DE/DX = 0.0 ! ! D202 D(67,68,74,75) -54.4434 -DE/DX = 0.0 ! ! D203 D(67,68,74,76) -174.6873 -DE/DX = 0.0 ! ! D204 D(67,68,74,77) 65.8548 -DE/DX = 0.0 ! ! D205 D(69,68,74,75) 64.4999 -DE/DX = 0.0 ! ! D206 D(69,68,74,76) -55.744 -DE/DX = 0.0 ! ! D207 D(69,68,74,77) -175.2019 -DE/DX = 0.0 ! ! D208 D(70,68,74,75) -179.534 -DE/DX = 0.0 ! ! D209 D(70,68,74,76) 60.2221 -DE/DX = 0.0 ! ! D210 D(70,68,74,77) -59.2357 -DE/DX = 0.0 ! ! D211 D(79,78,82,60) 58.8826 -DE/DX = 0.0 ! ! D212 D(79,78,82,83) -57.5876 -DE/DX = 0.0 ! ! D213 D(79,78,82,84) -173.482 -DE/DX = 0.0 ! ! D214 D(80,78,82,60) -61.1008 -DE/DX = 0.0 ! ! D215 D(80,78,82,83) -177.571 -DE/DX = 0.0 ! ! D216 D(80,78,82,84) 66.5346 -DE/DX = 0.0 ! ! D217 D(81,78,82,60) 178.9053 -DE/DX = 0.0 ! ! D218 D(81,78,82,83) 62.4351 -DE/DX = 0.0 ! ! D219 D(81,78,82,84) -53.4593 -DE/DX = 0.0 ! ! D220 D(60,82,84,85) -51.3349 -DE/DX = 0.0 ! ! D221 D(60,82,84,86) -171.2726 -DE/DX = 0.0 ! ! D222 D(60,82,84,87) 69.916 -DE/DX = 0.0 ! ! D223 D(78,82,84,85) -176.1305 -DE/DX = 0.0 ! ! D224 D(78,82,84,86) 63.9319 -DE/DX = 0.0 ! ! D225 D(78,82,84,87) -54.8795 -DE/DX = 0.0 ! ! D226 D(83,82,84,85) 67.8374 -DE/DX = 0.0 ! ! D227 D(83,82,84,86) -52.1003 -DE/DX = 0.0 ! ! D228 D(83,82,84,87) -170.9117 -DE/DX = 0.0 ! ! D229 D(106,88,89,90) 2.7036 -DE/DX = 0.0 ! ! D230 D(106,88,89,91) -177.4066 -DE/DX = 0.0 ! ! D231 D(118,88,89,90) -179.5245 -DE/DX = 0.0 ! ! D232 D(118,88,89,91) 0.3654 -DE/DX = 0.0 ! ! D233 D(89,88,106,107) -147.1793 -DE/DX = 0.0 ! ! D234 D(89,88,106,108) -29.7742 -DE/DX = 0.0 ! ! D235 D(89,88,106,112) 96.9112 -DE/DX = 0.0 ! ! D236 D(118,88,106,107) 35.1156 -DE/DX = 0.0 ! ! D237 D(118,88,106,108) 152.5207 -DE/DX = 0.0 ! ! D238 D(118,88,106,112) -80.7939 -DE/DX = 0.0 ! ! D239 D(89,88,118,95) -2.2015 -DE/DX = 0.0 ! ! D240 D(89,88,118,117) -179.7451 -DE/DX = 0.0 ! ! D241 D(106,88,118,95) 175.4906 -DE/DX = 0.0 ! ! D242 D(106,88,118,117) -2.053 -DE/DX = 0.0 ! ! D243 D(88,89,91,92) -179.393 -DE/DX = 0.0 ! ! D244 D(88,89,91,93) 1.0401 -DE/DX = 0.0 ! ! D245 D(90,89,91,92) 0.4972 -DE/DX = 0.0 ! ! D246 D(90,89,91,93) -179.0698 -DE/DX = 0.0 ! ! D247 D(89,91,93,94) 179.3919 -DE/DX = 0.0 ! ! D248 D(89,91,93,95) -0.5976 -DE/DX = 0.0 ! ! D249 D(92,91,93,94) -0.174 -DE/DX = 0.0 ! ! D250 D(92,91,93,95) 179.8364 -DE/DX = 0.0 ! ! D251 D(91,93,95,96) 178.6304 -DE/DX = 0.0 ! ! D252 D(91,93,95,118) -1.2338 -DE/DX = 0.0 ! ! D253 D(94,93,95,96) -1.3592 -DE/DX = 0.0 ! ! D254 D(94,93,95,118) 178.7765 -DE/DX = 0.0 ! ! D255 D(93,95,96,97) -175.6408 -DE/DX = 0.0 ! ! D256 D(93,95,96,98) 66.1679 -DE/DX = 0.0 ! ! D257 D(93,95,96,102) -58.7675 -DE/DX = 0.0 ! ! D258 D(118,95,96,97) 4.2155 -DE/DX = 0.0 ! ! D259 D(118,95,96,98) -113.9758 -DE/DX = 0.0 ! ! D260 D(118,95,96,102) 121.0888 -DE/DX = 0.0 ! ! D261 D(93,95,118,88) 2.6222 -DE/DX = 0.0 ! ! D262 D(93,95,118,117) -179.6153 -DE/DX = 0.0 ! ! D263 D(96,95,118,88) -177.2309 -DE/DX = 0.0 ! ! D264 D(96,95,118,117) 0.5316 -DE/DX = 0.0 ! ! D265 D(95,96,98,99) 59.3762 -DE/DX = 0.0 ! ! D266 D(95,96,98,100) -61.31 -DE/DX = 0.0 ! ! D267 D(95,96,98,101) 179.2806 -DE/DX = 0.0 ! ! D268 D(97,96,98,99) -59.6607 -DE/DX = 0.0 ! ! D269 D(97,96,98,100) 179.653 -DE/DX = 0.0 ! ! D270 D(97,96,98,101) 60.2436 -DE/DX = 0.0 ! ! D271 D(102,96,98,99) -175.6445 -DE/DX = 0.0 ! ! D272 D(102,96,98,100) 63.6693 -DE/DX = 0.0 ! ! D273 D(102,96,98,101) -55.7401 -DE/DX = 0.0 ! ! D274 D(95,96,102,103) -56.4397 -DE/DX = 0.0 ! ! D275 D(95,96,102,104) -176.5049 -DE/DX = 0.0 ! ! D276 D(95,96,102,105) 63.9376 -DE/DX = 0.0 ! ! D277 D(97,96,102,103) 61.8571 -DE/DX = 0.0 ! ! D278 D(97,96,102,104) -58.2081 -DE/DX = 0.0 ! ! D279 D(97,96,102,105) -177.7657 -DE/DX = 0.0 ! ! D280 D(98,96,102,103) 178.413 -DE/DX = 0.0 ! ! D281 D(98,96,102,104) 58.3477 -DE/DX = 0.0 ! ! D282 D(98,96,102,105) -61.2098 -DE/DX = 0.0 ! ! D283 D(88,106,108,109) -51.0579 -DE/DX = 0.0 ! ! D284 D(88,106,108,110) -171.1349 -DE/DX = 0.0 ! ! D285 D(88,106,108,111) 70.1346 -DE/DX = 0.0 ! ! D286 D(107,106,108,109) 66.9214 -DE/DX = 0.0 ! ! D287 D(107,106,108,110) -53.1556 -DE/DX = 0.0 ! ! D288 D(107,106,108,111) -171.8861 -DE/DX = 0.0 ! ! D289 D(112,106,108,109) -177.5483 -DE/DX = 0.0 ! ! D290 D(112,106,108,110) 62.3747 -DE/DX = 0.0 ! ! D291 D(112,106,108,111) -56.3558 -DE/DX = 0.0 ! ! D292 D(88,106,112,113) 56.4283 -DE/DX = 0.0 ! ! D293 D(88,106,112,114) -63.5726 -DE/DX = 0.0 ! ! D294 D(88,106,112,115) 176.6794 -DE/DX = 0.0 ! ! D295 D(107,106,112,113) -59.423 -DE/DX = 0.0 ! ! D296 D(107,106,112,114) -179.4239 -DE/DX = 0.0 ! ! D297 D(107,106,112,115) 60.8281 -DE/DX = 0.0 ! ! D298 D(108,106,112,113) -174.2523 -DE/DX = 0.0 ! ! D299 D(108,106,112,114) 65.7469 -DE/DX = 0.0 ! ! D300 D(108,106,112,115) -54.0011 -DE/DX = 0.0 ! ! D301 D(1,116,119,117) -174.3361 -DE/DX = 0.0 ! ! D302 D(30,116,119,117) -10.8484 -DE/DX = 0.0 ! ! D303 D(59,117,118,88) -119.5579 -DE/DX = 0.0 ! ! D304 D(59,117,118,95) 62.8103 -DE/DX = 0.0 ! ! D305 D(119,117,118,88) -25.5853 -DE/DX = 0.0 ! ! D306 D(119,117,118,95) 156.7829 -DE/DX = 0.0 ! ! D307 D(59,117,119,116) -151.6172 -DE/DX = 0.0 ! ! D308 D(118,117,119,116) 109.8515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 92 0.167 Angstoms. Leave Link 103 at Thu Oct 12 08:05:43 2017, MaxMem= 2147483648 cpu: 6.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.53D-15 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 6 0 -3.637764 -0.372213 -1.086923 2 6 0 -3.938974 -1.748210 -1.265211 3 6 0 -5.199889 -2.098106 -1.770188 4 1 0 -5.436657 -3.150526 -1.915024 5 6 0 -6.155969 -1.132494 -2.072570 6 1 0 -7.133056 -1.428913 -2.451233 7 6 0 -5.855054 0.213992 -1.884506 8 1 0 -6.601412 0.971969 -2.114888 9 6 0 -4.600873 0.618048 -1.406791 10 6 0 -4.351704 2.110746 -1.227187 11 1 0 -3.287456 2.242566 -1.002086 12 6 0 -5.151812 2.670030 -0.035438 13 1 0 -4.885931 2.152468 0.892517 14 1 0 -6.230563 2.549835 -0.208415 15 1 0 -4.940538 3.740367 0.092478 16 6 0 -4.634815 2.909640 -2.513281 17 1 0 -4.051607 2.516643 -3.356063 18 1 0 -4.366716 3.964415 -2.362825 19 1 0 -5.698661 2.869148 -2.783355 20 6 0 -2.974471 -2.884256 -0.935100 21 1 0 -2.134924 -2.458225 -0.375245 22 6 0 -3.606617 -3.968819 -0.041153 23 1 0 -4.032867 -3.530846 0.868711 24 1 0 -2.839809 -4.699733 0.249680 25 1 0 -4.403679 -4.512642 -0.565320 26 6 0 -2.399910 -3.507585 -2.221403 27 1 0 -1.897496 -2.747959 -2.834183 28 1 0 -3.202107 -3.956700 -2.822976 29 1 0 -1.671761 -4.293388 -1.973985 30 6 0 -2.344460 1.082548 1.362424 31 6 0 -1.872179 2.393309 1.628019 32 6 0 -2.367215 3.067978 2.753736 33 1 0 -2.022458 4.081232 2.949543 34 6 0 -3.286800 2.475636 3.613323 35 1 0 -3.667076 3.023354 4.474200 36 6 0 -3.703188 1.170546 3.370406 37 1 0 -4.403190 0.691259 4.051991 38 6 0 -3.238705 0.446115 2.262671 39 6 0 -0.866742 3.144276 0.758098 40 1 0 -0.504694 2.467227 -0.023126 41 6 0 0.357701 3.598588 1.578532 42 1 0 0.857242 2.741427 2.044639 43 1 0 0.064788 4.309583 2.362741 44 1 0 1.077961 4.099723 0.920446 45 6 0 -1.523046 4.359102 0.069963 46 1 0 -2.380745 4.061804 -0.543431 47 1 0 -0.794612 4.866374 -0.576422 48 1 0 -1.873901 5.079575 0.821198 49 6 0 -3.741688 -0.986079 2.115175 50 1 0 -3.197240 -1.457848 1.293272 51 6 0 -5.246957 -1.021463 1.785058 52 1 0 -5.470551 -0.470338 0.867258 53 1 0 -5.820557 -0.576514 2.609959 54 1 0 -5.583580 -2.058638 1.655856 55 6 0 -3.460793 -1.822210 3.381727 56 1 0 -2.407479 -1.760673 3.674914 57 1 0 -3.711390 -2.875288 3.193925 58 1 0 -4.074157 -1.477224 4.224440 59 6 0 3.286925 0.555129 -1.155154 60 6 0 3.710461 1.863335 -1.519235 61 6 0 4.762893 2.014437 -2.431810 62 1 0 5.094256 3.011484 -2.711743 63 6 0 5.404727 0.906663 -2.982336 64 1 0 6.230894 1.041691 -3.679001 65 6 0 4.976532 -0.370479 -2.640002 66 1 0 5.468618 -1.237598 -3.077707 67 6 0 3.915919 -0.573335 -1.741411 68 6 0 3.519949 -2.023723 -1.475238 69 1 0 2.646523 -2.032712 -0.822428 70 6 0 4.631766 -2.792590 -0.735544 71 1 0 4.863023 -2.317398 0.222910 72 1 0 5.546319 -2.826570 -1.343620 73 1 0 4.310386 -3.824817 -0.540905 74 6 0 3.127972 -2.753889 -2.776896 75 1 0 2.341446 -2.210527 -3.317386 76 1 0 2.758455 -3.762342 -2.543821 77 1 0 3.990698 -2.855754 -3.447931 78 6 0 1.743621 3.400590 -1.803276 79 1 0 1.046003 2.553449 -1.775340 80 1 0 2.010225 3.590686 -2.851972 81 1 0 1.222012 4.283183 -1.409739 82 6 0 3.012994 3.107876 -0.976048 83 1 0 2.686045 2.883196 0.047398 84 6 0 3.897645 4.363161 -0.896089 85 1 0 4.837765 4.154850 -0.369272 86 1 0 3.360418 5.152925 -0.354144 87 1 0 4.140267 4.755314 -1.893226 88 6 0 2.233709 -2.227768 1.742945 89 6 0 2.965982 -3.070488 2.591161 90 1 0 2.581791 -4.060481 2.824248 91 6 0 4.180235 -2.665142 3.141182 92 1 0 4.739632 -3.337365 3.790059 93 6 0 4.664019 -1.392762 2.860358 94 1 0 5.607255 -1.065809 3.294738 95 6 0 3.962434 -0.509894 2.024181 96 6 0 4.579046 0.873901 1.815890 97 1 0 3.894294 1.476331 1.212659 98 6 0 5.913327 0.791142 1.049942 99 1 0 5.771930 0.329955 0.066691 100 1 0 6.646777 0.199034 1.614893 101 1 0 6.326962 1.798260 0.903336 102 6 0 4.749264 1.618968 3.155227 103 1 0 3.789609 1.698892 3.682501 104 1 0 5.134906 2.631681 2.973399 105 1 0 5.458435 1.099562 3.813562 106 6 0 0.887596 -2.707273 1.223872 107 1 0 0.764060 -2.280280 0.213747 108 6 0 0.744787 -4.228235 1.055700 109 1 0 1.577381 -4.645521 0.474939 110 1 0 -0.194924 -4.447766 0.532075 111 1 0 0.709346 -4.741226 2.026177 112 6 0 -0.250630 -2.145509 2.089171 113 1 0 -0.217888 -1.050738 2.132944 114 1 0 -0.163599 -2.536177 3.112329 115 1 0 -1.226314 -2.439727 1.684981 116 33 0 -1.890951 0.212124 -0.369212 117 33 0 1.831779 0.404760 0.244170 118 6 0 2.745735 -0.940156 1.434346 119 50 0 0.150733 -0.703937 -1.586401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735970 0.0391596 0.0365221 Leave Link 202 at Thu Oct 12 08:05:44 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -423.98195-423.96485 -53.27480 -53.25725 -47.70065 Alpha occ. eigenvalues -- -47.70000 -47.69945 -47.68332 -47.68272 -47.68163 Alpha occ. eigenvalues -- -9.92217 -9.91784 -9.91253 -9.91249 -9.91186 Alpha occ. eigenvalues -- -9.91162 -9.91035 -9.90906 -9.90826 -9.90619 Alpha occ. eigenvalues -- -9.90616 -9.90577 -9.90423 -9.90361 -9.90354 Alpha occ. eigenvalues -- -9.90351 -9.90307 -9.90280 -9.90125 -9.90069 Alpha occ. eigenvalues -- -9.90015 -9.89842 -9.89732 -9.89678 -9.89633 Alpha occ. eigenvalues -- -9.89597 -9.89359 -9.89332 -9.89296 -9.89173 Alpha occ. eigenvalues -- -9.89164 -9.89071 -9.89012 -9.88953 -9.88936 Alpha occ. eigenvalues -- -9.88703 -9.88666 -9.88663 -9.88661 -9.88661 Alpha occ. eigenvalues -- -9.88652 -9.88561 -9.88202 -9.88175 -9.88134 Alpha occ. eigenvalues -- -9.88132 -9.87731 -9.87606 -6.74664 -6.72858 Alpha occ. eigenvalues -- -4.85759 -4.85600 -4.85345 -4.83993 -4.83809 Alpha occ. eigenvalues -- -4.83455 -1.52801 -1.52748 -1.52484 -1.52378 Alpha occ. eigenvalues -- -1.52367 -1.50983 -1.50956 -1.50683 -1.50544 Alpha occ. eigenvalues -- -1.50473 -0.78993 -0.78538 -0.78318 -0.77807 Alpha occ. eigenvalues -- -0.74283 -0.74001 -0.73945 -0.73618 -0.71732 Alpha occ. eigenvalues -- -0.71431 -0.71290 -0.71143 -0.67832 -0.66955 Alpha occ. eigenvalues -- -0.66682 -0.65928 -0.65583 -0.65426 -0.65070 Alpha occ. eigenvalues -- -0.64926 -0.62234 -0.62148 -0.61695 -0.61499 Alpha occ. eigenvalues -- -0.61419 -0.61313 -0.61180 -0.60882 -0.57792 Alpha occ. eigenvalues -- -0.56839 -0.56673 -0.56508 -0.56272 -0.55885 Alpha occ. eigenvalues -- -0.54522 -0.53946 -0.53664 -0.53279 -0.52439 Alpha occ. eigenvalues -- -0.51822 -0.50207 -0.48928 -0.48332 -0.48150 Alpha occ. eigenvalues -- -0.47984 -0.47737 -0.45005 -0.44751 -0.44349 Alpha occ. eigenvalues -- -0.43747 -0.43361 -0.43053 -0.42828 -0.42247 Alpha occ. eigenvalues -- -0.40476 -0.40353 -0.39875 -0.39861 -0.39638 Alpha occ. eigenvalues -- -0.39235 -0.39124 -0.39076 -0.39032 -0.38850 Alpha occ. eigenvalues -- -0.38726 -0.38481 -0.38214 -0.37883 -0.37812 Alpha occ. eigenvalues -- -0.37450 -0.37335 -0.37157 -0.36613 -0.36529 Alpha occ. eigenvalues -- -0.36217 -0.36091 -0.35864 -0.35752 -0.35712 Alpha occ. eigenvalues -- -0.35428 -0.34991 -0.34781 -0.34663 -0.34393 Alpha occ. eigenvalues -- -0.34226 -0.34101 -0.34035 -0.33850 -0.33812 Alpha occ. eigenvalues -- -0.33568 -0.33365 -0.33302 -0.33027 -0.32665 Alpha occ. eigenvalues -- -0.32337 -0.31943 -0.31905 -0.31565 -0.31428 Alpha occ. eigenvalues -- -0.31311 -0.31140 -0.30967 -0.30821 -0.30374 Alpha occ. eigenvalues -- -0.30283 -0.30003 -0.29839 -0.29716 -0.29649 Alpha occ. eigenvalues -- -0.29458 -0.29361 -0.29205 -0.29030 -0.28931 Alpha occ. eigenvalues -- -0.28785 -0.28521 -0.28380 -0.28073 -0.27902 Alpha occ. eigenvalues -- -0.27773 -0.27570 -0.27280 -0.27188 -0.26990 Alpha occ. eigenvalues -- -0.26004 -0.24579 -0.23655 -0.22320 -0.21594 Alpha occ. eigenvalues -- -0.21189 -0.21063 -0.20986 -0.20698 -0.20456 Alpha occ. eigenvalues -- -0.20318 -0.16762 -0.16240 Alpha virt. eigenvalues -- -0.09638 -0.05414 -0.04729 -0.03982 -0.03730 Alpha virt. eigenvalues -- -0.03397 -0.03180 -0.03037 -0.02673 -0.02417 Alpha virt. eigenvalues -- -0.01940 0.00845 0.01355 0.01841 0.02514 Alpha virt. eigenvalues -- 0.02631 0.03418 0.03649 0.03795 0.04377 Alpha virt. eigenvalues -- 0.04513 0.04855 0.05193 0.05284 0.05503 Alpha virt. eigenvalues -- 0.06032 0.06318 0.06561 0.06749 0.06821 Alpha virt. eigenvalues -- 0.07224 0.07462 0.07540 0.07821 0.08133 Alpha virt. eigenvalues -- 0.08180 0.08293 0.08560 0.08646 0.08782 Alpha virt. eigenvalues -- 0.09087 0.09483 0.09544 0.09767 0.10007 Alpha virt. eigenvalues -- 0.10193 0.10227 0.10472 0.10708 0.10898 Alpha virt. eigenvalues -- 0.11159 0.11307 0.11407 0.11665 0.11930 Alpha virt. eigenvalues -- 0.12015 0.12165 0.12430 0.12513 0.12780 Alpha virt. eigenvalues -- 0.12898 0.13212 0.13402 0.13533 0.13667 Alpha virt. eigenvalues -- 0.13807 0.13928 0.14173 0.14197 0.14260 Alpha virt. eigenvalues -- 0.14384 0.14678 0.14820 0.15046 0.15177 Alpha virt. eigenvalues -- 0.15346 0.15433 0.15783 0.15907 0.16078 Alpha virt. eigenvalues -- 0.16200 0.16334 0.16410 0.16630 0.16790 Alpha virt. eigenvalues -- 0.17061 0.17187 0.17367 0.17524 0.17837 Alpha virt. eigenvalues -- 0.18018 0.18573 0.18585 0.19160 0.19615 Alpha virt. eigenvalues -- 0.19761 0.20173 0.20503 0.20694 0.20812 Alpha virt. eigenvalues -- 0.21063 0.21296 0.21383 0.21593 0.21739 Alpha virt. eigenvalues -- 0.22196 0.22222 0.22353 0.22477 0.22731 Alpha virt. eigenvalues -- 0.22904 0.22979 0.23247 0.23285 0.23709 Alpha virt. eigenvalues -- 0.23890 0.24006 0.24148 0.24245 0.24300 Alpha virt. eigenvalues -- 0.24498 0.24785 0.24943 0.25481 0.25491 Alpha virt. eigenvalues -- 0.25812 0.26069 0.26187 0.26786 0.26961 Alpha virt. eigenvalues -- 0.27079 0.27705 0.27895 0.27938 0.28227 Alpha virt. eigenvalues -- 0.28334 0.28538 0.28594 0.28808 0.29161 Alpha virt. eigenvalues -- 0.29706 0.30064 0.30179 0.30446 0.30604 Alpha virt. eigenvalues -- 0.30880 0.31004 0.31066 0.31458 0.31569 Alpha virt. eigenvalues -- 0.31656 0.31942 0.32359 0.32478 0.32969 Alpha virt. eigenvalues -- 0.33031 0.33185 0.33461 0.33613 0.33852 Alpha virt. eigenvalues -- 0.34118 0.34476 0.34547 0.35074 0.35315 Alpha virt. eigenvalues -- 0.35524 0.35696 0.35752 0.36038 0.36065 Alpha virt. eigenvalues -- 0.36394 0.36590 0.36845 0.37401 0.37626 Alpha virt. eigenvalues -- 0.37748 0.38119 0.38230 0.38489 0.38654 Alpha virt. eigenvalues -- 0.38892 0.39187 0.39395 0.39642 0.39751 Alpha virt. eigenvalues -- 0.39903 0.39926 0.40224 0.40385 0.40537 Alpha virt. eigenvalues -- 0.40675 0.40854 0.41328 0.41577 0.41920 Alpha virt. eigenvalues -- 0.42299 0.42533 0.42600 0.42849 0.43094 Alpha virt. eigenvalues -- 0.43211 0.43673 0.43848 0.43961 0.44254 Alpha virt. eigenvalues -- 0.44752 0.44803 0.45183 0.45377 0.45566 Alpha virt. eigenvalues -- 0.46004 0.46091 0.46217 0.46587 0.46802 Alpha virt. eigenvalues -- 0.46934 0.47046 0.47254 0.47503 0.47653 Alpha virt. eigenvalues -- 0.47810 0.47938 0.48060 0.48338 0.48694 Alpha virt. eigenvalues -- 0.48808 0.48928 0.49123 0.49355 0.49542 Alpha virt. eigenvalues -- 0.49850 0.49972 0.50269 0.50358 0.50612 Alpha virt. eigenvalues -- 0.50645 0.50929 0.51042 0.51173 0.51461 Alpha virt. eigenvalues -- 0.51655 0.51793 0.51953 0.52080 0.52237 Alpha virt. eigenvalues -- 0.52273 0.52596 0.52690 0.52836 0.52996 Alpha virt. eigenvalues -- 0.53155 0.53222 0.53486 0.53731 0.53954 Alpha virt. eigenvalues -- 0.54045 0.54242 0.54373 0.54397 0.54635 Alpha virt. eigenvalues -- 0.54725 0.55057 0.55213 0.55314 0.55568 Alpha virt. eigenvalues -- 0.55703 0.55955 0.56175 0.56191 0.56468 Alpha virt. eigenvalues -- 0.56672 0.56858 0.57044 0.57185 0.57252 Alpha virt. eigenvalues -- 0.57495 0.57551 0.57557 0.57646 0.57924 Alpha virt. eigenvalues -- 0.57987 0.58063 0.58351 0.58532 0.58665 Alpha virt. eigenvalues -- 0.58931 0.59115 0.59313 0.59383 0.59640 Alpha virt. eigenvalues -- 0.59955 0.60063 0.60166 0.60356 0.60474 Alpha virt. eigenvalues -- 0.60828 0.61162 0.61368 0.61414 0.61531 Alpha virt. eigenvalues -- 0.61856 0.62112 0.62244 0.62303 0.62742 Alpha virt. eigenvalues -- 0.62996 0.63154 0.63252 0.63421 0.63596 Alpha virt. eigenvalues -- 0.63914 0.64249 0.64381 0.64631 0.64846 Alpha virt. eigenvalues -- 0.65103 0.65320 0.65370 0.65811 0.66216 Alpha virt. eigenvalues -- 0.66332 0.66472 0.66872 0.67453 0.67625 Alpha virt. eigenvalues -- 0.67788 0.68080 0.68254 0.68355 0.68795 Alpha virt. eigenvalues -- 0.69101 0.69295 0.69995 0.70081 0.70361 Alpha virt. eigenvalues -- 0.70500 0.70612 0.70864 0.70956 0.71156 Alpha virt. eigenvalues -- 0.71469 0.71523 0.71721 0.71808 0.71968 Alpha virt. eigenvalues -- 0.72165 0.72438 0.72464 0.72826 0.73030 Alpha virt. eigenvalues -- 0.73149 0.73520 0.73576 0.74105 0.74427 Alpha virt. eigenvalues -- 0.74590 0.74985 0.75148 0.75361 0.75724 Alpha virt. eigenvalues -- 0.75983 0.76108 0.76369 0.76580 0.76860 Alpha virt. eigenvalues -- 0.76969 0.77314 0.77385 0.78065 0.78179 Alpha virt. eigenvalues -- 0.78348 0.78566 0.78991 0.79082 0.79245 Alpha virt. eigenvalues -- 0.79767 0.80115 0.80332 0.80431 0.80781 Alpha virt. eigenvalues -- 0.80887 0.81016 0.81639 0.82041 0.82204 Alpha virt. eigenvalues -- 0.82469 0.82626 0.82762 0.83215 0.83312 Alpha virt. eigenvalues -- 0.83768 0.83866 0.84294 0.84676 0.85067 Alpha virt. eigenvalues -- 0.85267 0.85499 0.85659 0.86042 0.86190 Alpha virt. eigenvalues -- 0.86925 0.87087 0.87278 0.87670 0.87759 Alpha virt. eigenvalues -- 0.88249 0.88422 0.88702 0.88935 0.89110 Alpha virt. eigenvalues -- 0.89303 0.89589 0.89898 0.90273 0.90538 Alpha virt. eigenvalues -- 0.91032 0.91227 0.91760 0.91943 0.92318 Alpha virt. eigenvalues -- 0.92577 0.93118 0.93247 0.93409 0.93508 Alpha virt. eigenvalues -- 0.93727 0.94074 0.94440 0.94915 0.95216 Alpha virt. eigenvalues -- 0.95474 0.95696 0.96084 0.96650 0.96835 Alpha virt. eigenvalues -- 0.97193 0.97613 0.97816 0.98165 0.98331 Alpha virt. eigenvalues -- 0.98669 0.99256 0.99492 0.99659 0.99834 Alpha virt. eigenvalues -- 1.00573 1.00867 1.01320 1.01567 1.01689 Alpha virt. eigenvalues -- 1.01826 1.02007 1.02361 1.02632 1.02748 Alpha virt. eigenvalues -- 1.02820 1.03111 1.03729 1.04001 1.04123 Alpha virt. eigenvalues -- 1.04277 1.04364 1.04563 1.05074 1.05610 Alpha virt. eigenvalues -- 1.05788 1.06146 1.06285 1.06426 1.06561 Alpha virt. eigenvalues -- 1.06947 1.07168 1.07520 1.07672 1.07971 Alpha virt. eigenvalues -- 1.08306 1.08492 1.08792 1.09133 1.09581 Alpha virt. eigenvalues -- 1.09897 1.10052 1.10227 1.10527 1.10886 Alpha virt. eigenvalues -- 1.11205 1.11596 1.11653 1.11887 1.12102 Alpha virt. eigenvalues -- 1.12364 1.12466 1.12957 1.13085 1.13325 Alpha virt. eigenvalues -- 1.13822 1.13970 1.14271 1.14462 1.14857 Alpha virt. eigenvalues -- 1.14911 1.15006 1.15405 1.15729 1.16212 Alpha virt. eigenvalues -- 1.16267 1.16343 1.16802 1.16900 1.17220 Alpha virt. eigenvalues -- 1.17481 1.17622 1.17808 1.17909 1.18052 Alpha virt. eigenvalues -- 1.18291 1.18597 1.18711 1.18874 1.19140 Alpha virt. eigenvalues -- 1.19396 1.19723 1.20192 1.20232 1.20536 Alpha virt. eigenvalues -- 1.20875 1.21177 1.21577 1.21709 1.21843 Alpha virt. eigenvalues -- 1.21911 1.22119 1.22736 1.22840 1.23123 Alpha virt. eigenvalues -- 1.23456 1.23905 1.23995 1.24276 1.24599 Alpha virt. eigenvalues -- 1.25106 1.25261 1.25368 1.25670 1.25879 Alpha virt. eigenvalues -- 1.26108 1.26347 1.26436 1.26722 1.26865 Alpha virt. eigenvalues -- 1.27167 1.27221 1.27704 1.27876 1.28158 Alpha virt. eigenvalues -- 1.28686 1.28717 1.29273 1.29403 1.30181 Alpha virt. eigenvalues -- 1.30229 1.30787 1.31015 1.31547 1.31643 Alpha virt. eigenvalues -- 1.31967 1.32275 1.32491 1.32635 1.33241 Alpha virt. eigenvalues -- 1.33299 1.33595 1.34497 1.34678 1.34954 Alpha virt. eigenvalues -- 1.35335 1.35383 1.35758 1.36137 1.36633 Alpha virt. eigenvalues -- 1.36806 1.37029 1.37457 1.37712 1.37779 Alpha virt. eigenvalues -- 1.38358 1.38640 1.38826 1.39560 1.39720 Alpha virt. eigenvalues -- 1.39903 1.40157 1.40981 1.41156 1.41831 Alpha virt. eigenvalues -- 1.41889 1.42063 1.42417 1.42690 1.42866 Alpha virt. eigenvalues -- 1.43170 1.43805 1.43985 1.44092 1.44307 Alpha virt. eigenvalues -- 1.44570 1.44695 1.44973 1.44998 1.45423 Alpha virt. eigenvalues -- 1.45587 1.45860 1.46155 1.46436 1.46894 Alpha virt. eigenvalues -- 1.47265 1.47741 1.48287 1.48763 1.49002 Alpha virt. eigenvalues -- 1.49476 1.49724 1.50190 1.50680 1.50849 Alpha virt. eigenvalues -- 1.51100 1.51399 1.51449 1.51575 1.52146 Alpha virt. eigenvalues -- 1.52505 1.52785 1.52927 1.53315 1.53940 Alpha virt. eigenvalues -- 1.54268 1.54840 1.55441 1.55994 1.56187 Alpha virt. eigenvalues -- 1.56549 1.56704 1.57395 1.57418 1.58484 Alpha virt. eigenvalues -- 1.58550 1.59000 1.59303 1.59605 1.60040 Alpha virt. eigenvalues -- 1.60308 1.60629 1.61397 1.62254 1.63340 Alpha virt. eigenvalues -- 1.64427 1.64611 1.64833 1.65673 1.66319 Alpha virt. eigenvalues -- 1.66660 1.66820 1.67397 1.67759 1.67832 Alpha virt. eigenvalues -- 1.68530 1.69103 1.69259 1.69405 1.69759 Alpha virt. eigenvalues -- 1.70808 1.71635 1.71942 1.72574 1.73632 Alpha virt. eigenvalues -- 1.74056 1.74598 1.74876 1.75186 1.75335 Alpha virt. eigenvalues -- 1.75486 1.76073 1.76324 1.76714 1.76785 Alpha virt. eigenvalues -- 1.77333 1.77652 1.77886 1.78063 1.78433 Alpha virt. eigenvalues -- 1.78837 1.79342 1.80011 1.80058 1.81422 Alpha virt. eigenvalues -- 1.81673 1.82235 1.82336 1.82554 1.82676 Alpha virt. eigenvalues -- 1.82907 1.83261 1.83407 1.83649 1.84131 Alpha virt. eigenvalues -- 1.84465 1.85142 1.85158 1.85483 1.85849 Alpha virt. eigenvalues -- 1.85999 1.86396 1.86908 1.87143 1.87275 Alpha virt. eigenvalues -- 1.87518 1.87907 1.88020 1.88539 1.88750 Alpha virt. eigenvalues -- 1.88883 1.89091 1.89660 1.89750 1.90492 Alpha virt. eigenvalues -- 1.91115 1.91871 1.92470 1.92750 1.93055 Alpha virt. eigenvalues -- 1.93862 1.94172 1.94954 1.95271 1.96342 Alpha virt. eigenvalues -- 1.96906 1.97525 1.98154 1.99944 2.01892 Alpha virt. eigenvalues -- 2.02832 2.03295 2.03585 2.03647 2.04624 Alpha virt. eigenvalues -- 2.04925 2.05069 2.05269 2.05405 2.05770 Alpha virt. eigenvalues -- 2.06092 2.06567 2.06917 2.07639 2.08120 Alpha virt. eigenvalues -- 2.08961 2.10030 2.10067 2.10502 2.11174 Alpha virt. eigenvalues -- 2.11372 2.12072 2.12483 2.12747 2.13068 Alpha virt. eigenvalues -- 2.13546 2.13749 2.14316 2.15277 2.15332 Alpha virt. eigenvalues -- 2.15826 2.15847 2.15994 2.16194 2.16555 Alpha virt. eigenvalues -- 2.16742 2.17207 2.17326 2.18024 2.18246 Alpha virt. eigenvalues -- 2.18320 2.18576 2.18638 2.18990 2.19420 Alpha virt. eigenvalues -- 2.19731 2.20201 2.20427 2.20441 2.20728 Alpha virt. eigenvalues -- 2.20974 2.21211 2.21954 2.22068 2.22539 Alpha virt. eigenvalues -- 2.22908 2.23010 2.23401 2.23938 2.24175 Alpha virt. eigenvalues -- 2.24539 2.24858 2.25282 2.25542 2.25717 Alpha virt. eigenvalues -- 2.25852 2.26298 2.26749 2.27015 2.27214 Alpha virt. eigenvalues -- 2.27548 2.27913 2.28259 2.28452 2.28596 Alpha virt. eigenvalues -- 2.28820 2.29127 2.29306 2.29632 2.30092 Alpha virt. eigenvalues -- 2.30389 2.30733 2.31005 2.31142 2.31663 Alpha virt. eigenvalues -- 2.31874 2.32378 2.33325 2.33527 2.34078 Alpha virt. eigenvalues -- 2.34568 2.34857 2.35102 2.36031 2.36318 Alpha virt. eigenvalues -- 2.36825 2.36863 2.37327 2.37643 2.37838 Alpha virt. eigenvalues -- 2.38205 2.38395 2.39726 2.40879 2.41696 Alpha virt. eigenvalues -- 2.41885 2.42202 2.43299 2.43924 2.44988 Alpha virt. eigenvalues -- 2.45726 2.46307 2.46740 2.47347 2.47831 Alpha virt. eigenvalues -- 2.48302 2.48902 2.49605 2.50084 2.50133 Alpha virt. eigenvalues -- 2.51508 2.52162 2.52248 2.52434 2.52663 Alpha virt. eigenvalues -- 2.53027 2.53483 2.53788 2.53954 2.54372 Alpha virt. eigenvalues -- 2.54575 2.54822 2.55203 2.55415 2.55598 Alpha virt. eigenvalues -- 2.56003 2.56380 2.57004 2.57518 2.57742 Alpha virt. eigenvalues -- 2.57986 2.58437 2.59103 2.59367 2.59533 Alpha virt. eigenvalues -- 2.60042 2.60789 2.61495 2.61691 2.62200 Alpha virt. eigenvalues -- 2.62308 2.63038 2.63077 2.63317 2.63713 Alpha virt. eigenvalues -- 2.63845 2.64089 2.64455 2.64693 2.64955 Alpha virt. eigenvalues -- 2.65407 2.65610 2.65740 2.66557 2.66772 Alpha virt. eigenvalues -- 2.67607 2.68109 2.68305 2.68785 2.69247 Alpha virt. eigenvalues -- 2.69901 2.70546 2.71507 2.72429 2.72907 Alpha virt. eigenvalues -- 2.73318 2.73827 2.74059 2.74363 2.75092 Alpha virt. eigenvalues -- 2.75226 2.75595 2.76437 2.76536 2.76706 Alpha virt. eigenvalues -- 2.77758 2.77989 2.78205 2.78687 2.78726 Alpha virt. eigenvalues -- 2.79388 2.79934 2.80348 2.80473 2.80841 Alpha virt. eigenvalues -- 2.81927 2.82479 2.82667 2.82959 2.83538 Alpha virt. eigenvalues -- 2.84679 2.84841 2.85121 2.85846 2.86487 Alpha virt. eigenvalues -- 2.87020 2.87573 2.89991 2.90105 2.91103 Alpha virt. eigenvalues -- 2.91769 2.92603 2.93156 2.93358 2.94085 Alpha virt. eigenvalues -- 2.94440 2.94715 2.95199 2.95872 2.96561 Alpha virt. eigenvalues -- 2.96755 2.97246 2.97749 2.98357 2.98695 Alpha virt. eigenvalues -- 2.99035 2.99363 2.99429 3.00802 3.00916 Alpha virt. eigenvalues -- 3.02691 3.02970 3.03697 3.03728 3.04426 Alpha virt. eigenvalues -- 3.05321 3.05748 3.06390 3.06666 3.07124 Alpha virt. eigenvalues -- 3.07586 3.07998 3.08089 3.08441 3.08818 Alpha virt. eigenvalues -- 3.08867 3.09677 3.09805 3.10253 3.10377 Alpha virt. eigenvalues -- 3.10617 3.11012 3.11664 3.12252 3.12746 Alpha virt. eigenvalues -- 3.13041 3.13451 3.13788 3.14337 3.14610 Alpha virt. eigenvalues -- 3.14645 3.14916 3.16257 3.16318 3.16693 Alpha virt. eigenvalues -- 3.16947 3.17049 3.17256 3.17287 3.17683 Alpha virt. eigenvalues -- 3.18238 3.18395 3.18849 3.19490 3.19712 Alpha virt. eigenvalues -- 3.20039 3.20632 3.21099 3.21199 3.21390 Alpha virt. eigenvalues -- 3.21735 3.22077 3.22343 3.22760 3.22835 Alpha virt. eigenvalues -- 3.23290 3.23674 3.23890 3.23967 3.24128 Alpha virt. eigenvalues -- 3.24359 3.24644 3.24816 3.25154 3.25502 Alpha virt. eigenvalues -- 3.25736 3.25785 3.26464 3.26571 3.27224 Alpha virt. eigenvalues -- 3.27352 3.27755 3.28466 3.29040 3.29115 Alpha virt. eigenvalues -- 3.29776 3.29989 3.30358 3.30597 3.30955 Alpha virt. eigenvalues -- 3.31199 3.31523 3.32381 3.34138 3.34250 Alpha virt. eigenvalues -- 3.34964 3.35353 3.35981 3.36331 3.36664 Alpha virt. eigenvalues -- 3.36813 3.37201 3.37450 3.37895 3.38020 Alpha virt. eigenvalues -- 3.38559 3.38815 3.38870 3.39600 3.40075 Alpha virt. eigenvalues -- 3.40226 3.40739 3.40925 3.41460 3.41609 Alpha virt. eigenvalues -- 3.41721 3.41897 3.42170 3.42267 3.42551 Alpha virt. eigenvalues -- 3.42737 3.43320 3.43457 3.43750 3.43923 Alpha virt. eigenvalues -- 3.44225 3.44274 3.44794 3.45072 3.45223 Alpha virt. eigenvalues -- 3.45380 3.45695 3.45935 3.46528 3.46616 Alpha virt. eigenvalues -- 3.46765 3.46801 3.47048 3.47154 3.47490 Alpha virt. eigenvalues -- 3.47838 3.48181 3.48560 3.48639 3.48926 Alpha virt. eigenvalues -- 3.49447 3.49689 3.49968 3.50275 3.50378 Alpha virt. eigenvalues -- 3.50558 3.50972 3.51259 3.51421 3.51493 Alpha virt. eigenvalues -- 3.51730 3.52141 3.52354 3.52574 3.52916 Alpha virt. eigenvalues -- 3.52981 3.53187 3.53618 3.53662 3.54089 Alpha virt. eigenvalues -- 3.54167 3.54683 3.54799 3.54880 3.55226 Alpha virt. eigenvalues -- 3.55540 3.55988 3.56131 3.57096 3.57240 Alpha virt. eigenvalues -- 3.57488 3.57831 3.57956 3.58382 3.58474 Alpha virt. eigenvalues -- 3.58750 3.58844 3.59376 3.59673 3.59886 Alpha virt. eigenvalues -- 3.60155 3.60426 3.60587 3.61233 3.61556 Alpha virt. eigenvalues -- 3.61632 3.61860 3.62460 3.62839 3.63014 Alpha virt. eigenvalues -- 3.63234 3.63427 3.63880 3.64195 3.64267 Alpha virt. eigenvalues -- 3.64690 3.64860 3.65156 3.65280 3.65421 Alpha virt. eigenvalues -- 3.65859 3.66163 3.66485 3.66704 3.66837 Alpha virt. eigenvalues -- 3.66975 3.67428 3.67472 3.68004 3.68397 Alpha virt. eigenvalues -- 3.68731 3.69098 3.69559 3.69747 3.69874 Alpha virt. eigenvalues -- 3.70539 3.70840 3.70932 3.71384 3.71756 Alpha virt. eigenvalues -- 3.72077 3.72882 3.73216 3.73741 3.74336 Alpha virt. eigenvalues -- 3.75160 3.75683 3.76211 3.76826 3.77287 Alpha virt. eigenvalues -- 3.77655 3.78183 3.78645 3.79052 3.79153 Alpha virt. eigenvalues -- 3.79674 3.79811 3.80419 3.81067 3.81946 Alpha virt. eigenvalues -- 3.82210 3.82452 3.82803 3.83308 3.83571 Alpha virt. eigenvalues -- 3.84270 3.84644 3.84814 3.85048 3.85769 Alpha virt. eigenvalues -- 3.86081 3.86391 3.87038 3.87537 3.88106 Alpha virt. eigenvalues -- 3.89269 3.89686 3.89782 3.90541 3.91347 Alpha virt. eigenvalues -- 3.91961 3.92547 3.93484 3.94379 3.95072 Alpha virt. eigenvalues -- 3.96944 3.97008 3.97554 3.98674 3.99323 Alpha virt. eigenvalues -- 4.00148 4.01469 4.01691 4.02009 4.02862 Alpha virt. eigenvalues -- 4.03072 4.03531 4.03715 4.03762 4.04225 Alpha virt. eigenvalues -- 4.04642 4.05233 4.06182 4.06667 4.07297 Alpha virt. eigenvalues -- 4.08191 4.09701 4.11702 4.12188 4.12324 Alpha virt. eigenvalues -- 4.12354 4.12465 4.12636 4.12989 4.13028 Alpha virt. eigenvalues -- 4.13168 4.13435 4.13876 4.13990 4.14518 Alpha virt. eigenvalues -- 4.14892 4.15020 4.15375 4.15976 4.16398 Alpha virt. eigenvalues -- 4.16660 4.17238 4.17582 4.17971 4.18160 Alpha virt. eigenvalues -- 4.18329 4.18758 4.19156 4.19708 4.20542 Alpha virt. eigenvalues -- 4.21084 4.21387 4.21640 4.21873 4.22262 Alpha virt. eigenvalues -- 4.23160 4.23529 4.24126 4.25207 4.25540 Alpha virt. eigenvalues -- 4.26824 4.27769 4.27914 4.28230 4.28922 Alpha virt. eigenvalues -- 4.29719 4.30501 4.32699 4.33005 4.34328 Alpha virt. eigenvalues -- 4.36672 4.37188 4.37335 4.38643 4.38850 Alpha virt. eigenvalues -- 4.39240 4.39730 4.39856 4.40744 4.40876 Alpha virt. eigenvalues -- 4.41277 4.41581 4.42764 4.44577 4.46550 Alpha virt. eigenvalues -- 4.47704 4.48105 4.49499 4.52285 4.53072 Alpha virt. eigenvalues -- 4.53450 4.53608 4.57820 4.58245 4.60094 Alpha virt. eigenvalues -- 4.61218 4.72081 4.72611 4.73364 4.73890 Alpha virt. eigenvalues -- 4.80733 4.81464 4.82302 4.82414 5.16483 Alpha virt. eigenvalues -- 5.17009 5.17225 5.17350 6.21981 6.25495 Alpha virt. eigenvalues -- 6.34641 6.37830 6.44757 6.46417 6.79641 Alpha virt. eigenvalues -- 6.83372 14.52023 23.48623 23.48962 23.50453 Alpha virt. eigenvalues -- 23.51513 23.69781 23.70286 23.70546 23.70984 Alpha virt. eigenvalues -- 23.71491 23.71772 23.71813 23.72521 23.84398 Alpha virt. eigenvalues -- 23.84544 23.84607 23.85329 23.85786 23.85820 Alpha virt. eigenvalues -- 23.85958 23.86248 23.87152 23.87207 23.88033 Alpha virt. eigenvalues -- 23.88316 23.88572 23.89059 23.89534 23.90060 Alpha virt. eigenvalues -- 23.91661 23.91950 23.92199 23.92249 23.92686 Alpha virt. eigenvalues -- 23.93074 23.93266 23.94041 23.95416 23.96156 Alpha virt. eigenvalues -- 23.96592 23.97654 23.98607 24.00730 24.00877 Alpha virt. eigenvalues -- 24.01841 24.04668 24.04830 24.05257 24.06225 Alpha virt. eigenvalues -- 47.84592 47.88864 242.35465 242.38981 242.48624 Alpha virt. eigenvalues -- 242.50611 242.57050 242.59331 900.65355 900.70194 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.543854 2 C 0.175631 3 C -0.044377 4 H 0.039812 5 C -0.075246 6 H 0.043117 7 C -0.050605 8 H 0.041508 9 C 0.184215 10 C -0.170466 11 H 0.087470 12 C -0.222727 13 H 0.131221 14 H 0.069625 15 H 0.075123 16 C -0.220567 17 H 0.086924 18 H 0.082854 19 H 0.075391 20 C -0.176861 21 H 0.072339 22 C -0.220178 23 H 0.092545 24 H 0.082417 25 H 0.075320 26 C -0.206847 27 H 0.092080 28 H 0.079143 29 H 0.078792 30 C -0.652602 31 C 0.212887 32 C -0.032705 33 H 0.044123 34 C -0.081398 35 H 0.042793 36 C -0.050758 37 H 0.041460 38 C 0.199598 39 C -0.162853 40 H 0.105611 41 C -0.207398 42 H 0.104684 43 H 0.066357 44 H 0.080596 45 C -0.219305 46 H 0.091038 47 H 0.078777 48 H 0.071468 49 C -0.179936 50 H 0.074877 51 C -0.214851 52 H 0.131887 53 H 0.070573 54 H 0.071616 55 C -0.210341 56 H 0.097068 57 H 0.078033 58 H 0.074837 59 C -0.445638 60 C 0.168739 61 C -0.081885 62 H 0.035851 63 C -0.084292 64 H 0.039328 65 C -0.049668 66 H 0.039130 67 C 0.220176 68 C -0.143821 69 H 0.050663 70 C -0.220698 71 H 0.130508 72 H 0.070570 73 H 0.070732 74 C -0.213031 75 H 0.091254 76 H 0.078676 77 H 0.076352 78 C -0.180564 79 H 0.074988 80 H 0.078093 81 H 0.078415 82 C -0.179173 83 H 0.092013 84 C -0.237937 85 H 0.089850 86 H 0.084815 87 H 0.079813 88 C 0.114865 89 C -0.082970 90 H 0.034684 91 C -0.086420 92 H 0.039381 93 C -0.048912 94 H 0.041904 95 C 0.194115 96 C -0.139235 97 H 0.087054 98 C -0.227616 99 H 0.130898 100 H 0.068175 101 H 0.071681 102 C -0.216757 103 H 0.087606 104 H 0.077187 105 H 0.073862 106 C -0.050596 107 H -0.039746 108 C -0.242835 109 H 0.091697 110 H 0.099819 111 H 0.084714 112 C -0.211858 113 H 0.117375 114 H 0.080661 115 H 0.096930 116 As 0.374573 117 As 0.115727 118 C -0.464715 119 Sn 0.455558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.543854 2 C 0.175631 3 C -0.004565 5 C -0.032129 7 C -0.009098 9 C 0.184215 10 C -0.082996 12 C 0.053241 16 C 0.024602 20 C -0.104522 22 C 0.030104 26 C 0.043168 30 C -0.652602 31 C 0.212887 32 C 0.011418 34 C -0.038605 36 C -0.009298 38 C 0.199598 39 C -0.057242 41 C 0.044239 45 C 0.021977 49 C -0.105059 51 C 0.059226 55 C 0.039597 59 C -0.445638 60 C 0.168739 61 C -0.046034 63 C -0.044964 65 C -0.010538 67 C 0.220176 68 C -0.093158 70 C 0.051112 74 C 0.033252 78 C 0.050931 82 C -0.087159 84 C 0.016541 88 C 0.114865 89 C -0.048286 91 C -0.047039 93 C -0.007008 95 C 0.194115 96 C -0.052181 98 C 0.043137 102 C 0.021898 106 C -0.090343 108 C 0.033395 112 C 0.083108 116 As 0.374573 117 As 0.115727 118 C -0.464715 119 Sn 0.455558 Electronic spatial extent (au): = 33753.0616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2211 Y= -0.5822 Z= 0.3221 Tot= 1.3906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -343.4313 YY= -337.4004 ZZ= -352.3772 XY= 2.3096 XZ= -2.3305 YZ= 0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9716 YY= 7.0026 ZZ= -7.9742 XY= 2.3096 XZ= -2.3305 YZ= 0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.1893 YYY= -38.0730 ZZZ= -106.0742 XYY= -0.6502 XXY= -20.1761 XXZ= -64.8285 XZZ= 4.0619 YZZ= -8.6363 YYZ= -31.7266 XYZ= -22.8826 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27155.3299 YYYY= -11577.4190 ZZZZ= -8318.0927 XXXY= 96.2362 XXXZ= 158.8033 YYYX= 39.8568 YYYZ= 97.5920 ZZZX= -151.2618 ZZZY= 98.1443 XXYY= -6450.5826 XXZZ= -5687.4504 YYZZ= -3237.5132 XXYZ= 24.9862 YYXZ= 12.2147 ZZXY= -74.1775 N-N= 9.461689365388D+03 E-N=-3.396523983235D+04 KE= 6.329964794629D+03 Leave Link 601 at Thu Oct 12 08:05:45 2017, MaxMem= 2147483648 cpu: 6.3 (Enter /share/apps/Gaussian/g09/l9999.exe) 1\1\GINC-COMPUTE-0-6\FOpt\RB97D\Gen/Auto\C48H68As2Sn1\NKJI\12-Oct-2017 \0\\#p opt b97d/gen/auto pseudo=read\\as2sn_plan\\0,1\C,-3.5807876538, -0.3567304842,-1.3064535825\C,-3.8857884972,-1.7308135181,-1.492876008 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n,0.2185354973,-0.7140933416,-1.6933125525\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-6346.6491957\RMSD=4.672e-09\RMSF=4.931e-06\Dipole=-0.4854 751,-0.2257377,0.1125537\Quadrupole=0.8423263,5.1831441,-6.0254704,1.7 44328,-1.5331631,0.0709933\PG=C01 [X(C48H68As2Sn1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 2 days 20 hours 35 minutes 20.0 seconds. File lengths (MBytes): RWF= 1991 Int= 0 D2E= 0 Chk= 570 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 12 08:05:46 2017.