/usr/local/Chem-Apps/rung09_d01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_d01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe "/scratch/kji/LSF_91630/Gau-130429.inp" -scrdir="/scratch/kji/LSF_91630/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 130430. 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-May-2016 ****************************************** %chk=si2p2_dim_6311gdp.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ----------------------------- #p opt b97d/6-311g(2d,p)/auto ----------------------------- 1/4=163840,14=-1,18=20,19=15,26=3,38=1/1,3; 2/4=163840,9=110,12=2,17=6,18=5,40=1/2; 3/4=163840,5=4,6=6,7=102,11=2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4/4=163840/1; 5/4=163840,5=2,38=5/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(2); 2/4=163840,9=110/2; 99/4=163840/99; 2/4=163840,9=110/2; 3/4=163840,5=4,6=6,7=102,11=2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4/4=163840,5=5,16=3,69=1/1; 5/4=163840,5=2,38=5/2; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(-5); 2/4=163840,9=110/2; 6/4=163840,7=2,8=2,9=2,10=2,19=2,28=1/1; 99/4=163840,9=1/99; Leave Link 1 at Wed May 11 08:54:47 2016, MaxMem= 2147483648 cpu: 1.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) ----------------- si2p2_dim_6311gdp ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.49777 0.15934 1.70013 P 3.41491 0.74106 1.25224 Si 1.69313 -0.75464 1.12199 C -1.17974 1.72345 2.46851 C -2.50555 1.71917 2.99461 C -3.04233 2.92418 3.48705 H -4.06316 2.9133 3.87597 C -2.32787 4.12818 3.47975 C -1.02348 4.1092 2.96524 H -0.43815 5.03135 2.94818 C -0.43837 2.93727 2.46051 C -3.39895 0.49736 3.0462 H -3.11057 -0.17956 3.86263 H -4.44296 0.79982 3.19713 H -3.35843 -0.07846 2.11448 C -2.95486 5.41497 3.97189 H -3.37898 5.99081 3.13198 H -3.77086 5.2156 4.68165 H -2.21063 6.05771 4.46544 C 0.96804 3.00985 1.92676 H 1.02147 2.58575 0.91892 H 1.32865 4.04585 1.88374 H 1.66067 2.43303 2.5582 C -0.85919 -1.1414 3.00099 C -1.68777 -2.27075 2.79018 C -1.82285 -3.22319 3.81972 H -2.46189 -4.09207 3.64297 C -1.17018 -3.09171 5.04933 C -0.34962 -1.96657 5.2402 H 0.17783 -1.84396 6.1895 C -0.17112 -0.99353 4.24584 C -2.4766 -2.51728 1.52519 H -2.10271 -1.94121 0.6748 H -2.44355 -3.58109 1.25171 H -3.53276 -2.2434 1.66301 C -1.32086 -4.13199 6.1391 H -0.36242 -4.63946 6.33618 H -1.64229 -3.67103 7.08656 H -2.05947 -4.89686 5.8601 C 0.75704 0.16858 4.54395 H 0.22179 1.12925 4.53189 H 1.22126 0.04216 5.5318 H 1.56701 0.24221 3.79892 C 3.95115 2.41528 0.6167 C 3.34047 3.15426 -0.42705 C 3.80248 4.45063 -0.72585 H 3.31859 5.00347 -1.53583 C 4.86952 5.03895 -0.03858 C 5.48558 4.28793 0.97694 H 6.32955 4.7183 1.52245 C 5.04689 3.00164 1.32659 C 2.23968 2.60735 -1.30356 H 1.3734 3.28686 -1.31478 H 2.59268 2.5038 -2.34103 H 1.8906 1.62352 -0.97538 C 5.338 6.44262 -0.36009 H 4.96941 7.16523 0.38758 H 6.43703 6.5069 -0.35745 H 4.97372 6.76847 -1.34525 C 5.77425 2.28158 2.44734 H 6.24249 1.35039 2.09342 H 6.55762 2.92499 2.8729 H 5.07711 1.99614 3.25102 C 4.77952 -0.43174 0.75432 C 5.21451 -1.39813 1.71232 C 6.19679 -2.33723 1.35132 H 6.51317 -3.07492 2.09311 C 6.78821 -2.34677 0.0802 C 6.38652 -1.36275 -0.83453 H 6.84735 -1.33588 -1.82543 C 5.39828 -0.40979 -0.53088 C 4.66846 -1.45195 3.12753 H 3.62258 -1.79518 3.14236 H 5.26881 -2.13716 3.74415 H 4.67617 -0.45273 3.58853 C 7.80984 -3.39776 -0.30003 H 8.37845 -3.73859 0.57808 H 7.32059 -4.28505 -0.73754 H 8.52026 -3.01354 -1.04717 C 5.04639 0.59944 -1.60124 H 5.40922 1.60338 -1.33978 H 5.4905 0.30476 -2.56066 H 3.96123 0.66892 -1.74088 H -5.27164 6.31295 -3.43343 C -5.38096 5.41855 -4.06447 C -4.78904 4.1977 -3.39237 H -4.87761 5.62747 -5.02388 H -6.45009 5.27491 -4.28251 C -3.79373 4.31591 -2.41497 C -5.20594 2.90487 -3.73883 C -3.20929 3.20178 -1.78111 H -3.46595 5.3142 -2.11372 H -5.98759 2.77883 -4.4923 C -4.64575 1.75744 -3.1546 C -3.62929 1.88933 -2.15257 C -2.17922 3.50817 -0.71312 C -5.17107 0.41077 -3.61968 P -2.9829 0.2588 -1.52632 H -1.15383 3.31739 -1.06543 H -2.24254 4.56458 -0.41383 H -2.30879 2.89991 0.19152 H -5.70548 -0.11711 -2.81558 H -5.86051 0.53952 -4.4664 H -4.34659 -0.24949 -3.93321 Si -0.93496 0.52207 -0.5244 C -4.3949 -0.47647 -0.56388 P 0.50324 -1.22357 -1.05196 C -4.67004 -1.86471 -0.76445 C -5.25483 0.27473 0.289 C 1.66009 -0.89805 -2.47318 C -0.09623 -2.98061 -1.38327 C -5.75203 -2.46337 -0.10079 C -3.81601 -2.73558 -1.65889 C -6.32764 -0.37448 0.93001 C -5.07231 1.75012 0.56294 C 2.81058 -1.74428 -2.5593 C 1.46596 0.11127 -3.46268 C 0.02408 -4.03755 -0.43182 C -0.70446 -3.26506 -2.64678 H -5.9406 -3.52756 -0.26384 C -6.59274 -1.73879 0.75879 H -2.80472 -2.86127 -1.25159 H -4.25712 -3.7369 -1.7658 H -3.69652 -2.29123 -2.65754 H -6.97086 0.21263 1.59035 H -5.38328 2.36426 -0.29374 H -5.66355 2.05227 1.43888 H -4.02272 1.99008 0.7645 C 3.71648 -1.56742 -3.61653 C 3.12819 -2.83628 -1.55714 C 2.4313 0.2623 -4.47729 C 0.26427 1.03225 -3.53253 C -0.48596 -5.31173 -0.74873 C 0.7128 -3.90512 0.90756 C -1.161 -4.56603 -2.91889 C -0.95704 -2.22097 -3.71159 C -7.73826 -2.41766 1.47943 H 4.59053 -2.2201 -3.66428 C 3.55915 -0.56054 -4.57697 H 2.39289 -3.65208 -1.60178 H 4.12692 -3.24808 -1.74902 H 3.13662 -2.44853 -0.52795 H 2.27717 1.04333 -5.22553 H 0.27605 1.78581 -2.73379 H 0.25004 1.5621 -4.49574 H -0.68225 0.48646 -3.43857 H -0.39368 -6.10506 -0.00353 C -1.07864 -5.6033 -1.98223 H 0.27393 -3.12325 1.53675 H 0.6463 -4.84979 1.46559 H 1.7753 -3.65297 0.78677 H -1.62214 -4.75938 -3.89017 H -0.02543 -1.84722 -4.1556 H -1.5765 -2.64215 -4.51569 H -1.50252 -1.36807 -3.28234 H -8.36812 -2.98718 0.77774 H -7.36611 -3.13294 2.23165 H -8.37432 -1.6851 1.99674 C 4.60007 -0.34241 -5.65272 C -1.63983 -6.9759 -2.28381 H 5.43623 0.26473 -5.26551 H 5.02321 -1.29712 -5.99924 H 4.17847 0.18903 -6.5182 H -2.73535 -6.98846 -2.15564 H -1.43123 -7.27244 -3.32289 H -1.2172 -7.73676 -1.61191 NAtoms= 166 NQM= 166 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= 31 31 28 12 12 12 1 12 12 1 AtmWgt= 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 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= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 15.0000000 14.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 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 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 1 12 12 1 1 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 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= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 1 1 12 12 12 12 31 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 30.9737634 1.0078250 1.0078250 NucSpn= 0 1 1 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 1.1316000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 15.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 1 1 28 12 31 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 1 0 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= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 1.1316000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 14.0000000 6.0000000 15.0000000 6.0000000 6.0000000 6.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 12 12 12 12 12 12 12 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 12 1 1 1 1 1 1 1 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 1 1 1 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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 12 12 12 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 1 1 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 1 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 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 151 152 153 154 155 156 157 158 159 160 IAtWgt= 1 1 1 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 161 162 163 164 165 166 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed May 11 08:54:48 2016, MaxMem= 2147483648 cpu: 3.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4433 estimate D2E/DX2 ! ! R2 R(1,4) 1.8713 estimate D2E/DX2 ! ! R3 R(1,24) 1.8748 estimate D2E/DX2 ! ! R4 R(1,105) 2.2959 estimate D2E/DX2 ! ! R5 R(2,3) 2.2844 estimate D2E/DX2 ! ! R6 R(2,44) 1.8694 estimate D2E/DX2 ! ! R7 R(2,64) 1.867 estimate D2E/DX2 ! ! R8 R(3,107) 2.5223 estimate D2E/DX2 ! ! R9 R(4,5) 1.4264 estimate D2E/DX2 ! ! R10 R(4,11) 1.4223 estimate D2E/DX2 ! ! R11 R(5,6) 1.4081 estimate D2E/DX2 ! ! R12 R(5,12) 1.5145 estimate D2E/DX2 ! ! R13 R(6,7) 1.0925 estimate D2E/DX2 ! ! R14 R(6,8) 1.4 estimate D2E/DX2 ! ! R15 R(8,9) 1.4023 estimate D2E/DX2 ! ! R16 R(8,16) 1.5137 estimate D2E/DX2 ! ! R17 R(9,10) 1.0924 estimate D2E/DX2 ! ! R18 R(9,11) 1.4038 estimate D2E/DX2 ! ! R19 R(11,20) 1.506 estimate D2E/DX2 ! ! R20 R(12,13) 1.0991 estimate D2E/DX2 ! ! R21 R(12,14) 1.0974 estimate D2E/DX2 ! ! R22 R(12,15) 1.096 estimate D2E/DX2 ! ! R23 R(16,17) 1.1031 estimate D2E/DX2 ! ! R24 R(16,18) 1.0997 estimate D2E/DX2 ! ! R25 R(16,19) 1.1003 estimate D2E/DX2 ! ! R26 R(20,21) 1.0947 estimate D2E/DX2 ! ! R27 R(20,22) 1.0978 estimate D2E/DX2 ! ! R28 R(20,23) 1.1005 estimate D2E/DX2 ! ! R29 R(24,25) 1.4165 estimate D2E/DX2 ! ! R30 R(24,31) 1.43 estimate D2E/DX2 ! ! R31 R(25,26) 1.409 estimate D2E/DX2 ! ! R32 R(25,32) 1.511 estimate D2E/DX2 ! ! R33 R(26,27) 1.093 estimate D2E/DX2 ! ! R34 R(26,28) 1.3983 estimate D2E/DX2 ! ! R35 R(28,29) 1.4056 estimate D2E/DX2 ! ! R36 R(28,36) 1.5141 estimate D2E/DX2 ! ! R37 R(29,30) 1.0929 estimate D2E/DX2 ! ! R38 R(29,31) 1.4026 estimate D2E/DX2 ! ! R39 R(31,40) 1.5169 estimate D2E/DX2 ! ! R40 R(32,33) 1.0931 estimate D2E/DX2 ! ! R41 R(32,34) 1.0989 estimate D2E/DX2 ! ! R42 R(32,35) 1.0998 estimate D2E/DX2 ! ! R43 R(36,37) 1.1023 estimate D2E/DX2 ! ! R44 R(36,38) 1.1016 estimate D2E/DX2 ! ! R45 R(36,39) 1.0993 estimate D2E/DX2 ! ! R46 R(40,41) 1.0998 estimate D2E/DX2 ! ! R47 R(40,42) 1.0988 estimate D2E/DX2 ! ! R48 R(40,43) 1.103 estimate D2E/DX2 ! ! R49 R(44,45) 1.4172 estimate D2E/DX2 ! ! R50 R(44,51) 1.4312 estimate D2E/DX2 ! ! R51 R(45,46) 1.4083 estimate D2E/DX2 ! ! R52 R(45,52) 1.5097 estimate D2E/DX2 ! ! R53 R(46,47) 1.0935 estimate D2E/DX2 ! ! R54 R(46,48) 1.3989 estimate D2E/DX2 ! ! R55 R(48,49) 1.4053 estimate D2E/DX2 ! ! R56 R(48,56) 1.5143 estimate D2E/DX2 ! ! R57 R(49,50) 1.0932 estimate D2E/DX2 ! ! R58 R(49,51) 1.4033 estimate D2E/DX2 ! ! R59 R(51,60) 1.5178 estimate D2E/DX2 ! ! R60 R(52,53) 1.101 estimate D2E/DX2 ! ! R61 R(52,54) 1.1008 estimate D2E/DX2 ! ! R62 R(52,55) 1.0943 estimate D2E/DX2 ! ! R63 R(56,57) 1.1032 estimate D2E/DX2 ! ! R64 R(56,58) 1.1009 estimate D2E/DX2 ! ! R65 R(56,59) 1.0997 estimate D2E/DX2 ! ! R66 R(60,61) 1.1007 estimate D2E/DX2 ! ! R67 R(60,62) 1.0994 estimate D2E/DX2 ! ! R68 R(60,63) 1.1015 estimate D2E/DX2 ! ! R69 R(64,65) 1.4286 estimate D2E/DX2 ! ! R70 R(64,71) 1.4266 estimate D2E/DX2 ! ! R71 R(65,66) 1.4061 estimate D2E/DX2 ! ! R72 R(65,72) 1.5179 estimate D2E/DX2 ! ! R73 R(66,67) 1.093 estimate D2E/DX2 ! ! R74 R(66,68) 1.402 estimate D2E/DX2 ! ! R75 R(68,69) 1.4023 estimate D2E/DX2 ! ! R76 R(68,76) 1.5142 estimate D2E/DX2 ! ! R77 R(69,70) 1.0931 estimate D2E/DX2 ! ! R78 R(69,71) 1.406 estimate D2E/DX2 ! ! R79 R(71,80) 1.5126 estimate D2E/DX2 ! ! R80 R(72,73) 1.1009 estimate D2E/DX2 ! ! R81 R(72,74) 1.1001 estimate D2E/DX2 ! ! R82 R(72,75) 1.1005 estimate D2E/DX2 ! ! R83 R(76,77) 1.1002 estimate D2E/DX2 ! ! R84 R(76,78) 1.1037 estimate D2E/DX2 ! ! R85 R(76,79) 1.1003 estimate D2E/DX2 ! ! R86 R(80,81) 1.099 estimate D2E/DX2 ! ! R87 R(80,82) 1.0975 estimate D2E/DX2 ! ! R88 R(80,83) 1.0963 estimate D2E/DX2 ! ! R89 R(84,85) 1.1001 estimate D2E/DX2 ! ! R90 R(85,86) 1.5141 estimate D2E/DX2 ! ! R91 R(85,87) 1.1034 estimate D2E/DX2 ! ! R92 R(85,88) 1.1006 estimate D2E/DX2 ! ! R93 R(86,89) 1.4 estimate D2E/DX2 ! ! R94 R(86,90) 1.4019 estimate D2E/DX2 ! ! R95 R(89,91) 1.4088 estimate D2E/DX2 ! ! R96 R(89,92) 1.0931 estimate D2E/DX2 ! ! R97 R(90,93) 1.093 estimate D2E/DX2 ! ! R98 R(90,94) 1.4042 estimate D2E/DX2 ! ! R99 R(91,95) 1.4272 estimate D2E/DX2 ! ! R100 R(91,96) 1.5151 estimate D2E/DX2 ! ! R101 R(94,95) 1.4334 estimate D2E/DX2 ! ! R102 R(94,97) 1.5185 estimate D2E/DX2 ! ! R103 R(95,98) 1.8624 estimate D2E/DX2 ! ! R104 R(96,99) 1.1009 estimate D2E/DX2 ! ! R105 R(96,100) 1.0998 estimate D2E/DX2 ! ! R106 R(96,101) 1.0978 estimate D2E/DX2 ! ! R107 R(97,102) 1.1004 estimate D2E/DX2 ! ! R108 R(97,103) 1.0995 estimate D2E/DX2 ! ! R109 R(97,104) 1.1018 estimate D2E/DX2 ! ! R110 R(98,105) 2.295 estimate D2E/DX2 ! ! R111 R(98,106) 1.8603 estimate D2E/DX2 ! ! R112 R(105,107) 2.3225 estimate D2E/DX2 ! ! R113 R(106,108) 1.4294 estimate D2E/DX2 ! ! R114 R(106,109) 1.4252 estimate D2E/DX2 ! ! R115 R(107,110) 1.8612 estimate D2E/DX2 ! ! R116 R(107,111) 1.8858 estimate D2E/DX2 ! ! R117 R(108,112) 1.4034 estimate D2E/DX2 ! ! R118 R(108,113) 1.5125 estimate D2E/DX2 ! ! R119 R(109,114) 1.4083 estimate D2E/DX2 ! ! R120 R(109,115) 1.5117 estimate D2E/DX2 ! ! R121 R(110,116) 1.4308 estimate D2E/DX2 ! ! R122 R(110,117) 1.4267 estimate D2E/DX2 ! ! R123 R(111,118) 1.4272 estimate D2E/DX2 ! ! R124 R(111,119) 1.4308 estimate D2E/DX2 ! ! R125 R(112,120) 1.093 estimate D2E/DX2 ! ! R126 R(112,121) 1.4038 estimate D2E/DX2 ! ! R127 R(113,122) 1.0975 estimate D2E/DX2 ! ! R128 R(113,123) 1.0994 estimate D2E/DX2 ! ! R129 R(113,124) 1.0996 estimate D2E/DX2 ! ! R130 R(114,121) 1.4003 estimate D2E/DX2 ! ! R131 R(114,125) 1.0929 estimate D2E/DX2 ! ! R132 R(115,126) 1.099 estimate D2E/DX2 ! ! R133 R(115,127) 1.0992 estimate D2E/DX2 ! ! R134 R(115,128) 1.0954 estimate D2E/DX2 ! ! R135 R(116,129) 1.4034 estimate D2E/DX2 ! ! R136 R(116,130) 1.5158 estimate D2E/DX2 ! ! R137 R(117,131) 1.4086 estimate D2E/DX2 ! ! R138 R(117,132) 1.5156 estimate D2E/DX2 ! ! R139 R(118,133) 1.4086 estimate D2E/DX2 ! ! R140 R(118,134) 1.5119 estimate D2E/DX2 ! ! R141 R(119,135) 1.4053 estimate D2E/DX2 ! ! R142 R(119,136) 1.5125 estimate D2E/DX2 ! ! R143 R(121,137) 1.5141 estimate D2E/DX2 ! ! R144 R(129,138) 1.0919 estimate D2E/DX2 ! ! R145 R(129,139) 1.4004 estimate D2E/DX2 ! ! R146 R(130,140) 1.0992 estimate D2E/DX2 ! ! R147 R(130,141) 1.0972 estimate D2E/DX2 ! ! R148 R(130,142) 1.0999 estimate D2E/DX2 ! ! R149 R(131,139) 1.3997 estimate D2E/DX2 ! ! R150 R(131,143) 1.0925 estimate D2E/DX2 ! ! R151 R(132,144) 1.0982 estimate D2E/DX2 ! ! R152 R(132,145) 1.0994 estimate D2E/DX2 ! ! R153 R(132,146) 1.0966 estimate D2E/DX2 ! ! R154 R(133,147) 1.0923 estimate D2E/DX2 ! ! R155 R(133,148) 1.3992 estimate D2E/DX2 ! ! R156 R(134,149) 1.0954 estimate D2E/DX2 ! ! R157 R(134,150) 1.0992 estimate D2E/DX2 ! ! R158 R(134,151) 1.0987 estimate D2E/DX2 ! ! R159 R(135,148) 1.4 estimate D2E/DX2 ! ! R160 R(135,152) 1.0924 estimate D2E/DX2 ! ! R161 R(136,153) 1.0976 estimate D2E/DX2 ! ! R162 R(136,154) 1.099 estimate D2E/DX2 ! ! R163 R(136,155) 1.0997 estimate D2E/DX2 ! ! R164 R(137,156) 1.1016 estimate D2E/DX2 ! ! R165 R(137,157) 1.1027 estimate D2E/DX2 ! ! R166 R(137,158) 1.0995 estimate D2E/DX2 ! ! R167 R(139,159) 1.5127 estimate D2E/DX2 ! ! R168 R(148,160) 1.5133 estimate D2E/DX2 ! ! R169 R(159,161) 1.1035 estimate D2E/DX2 ! ! R170 R(159,162) 1.1003 estimate D2E/DX2 ! ! R171 R(159,163) 1.0997 estimate D2E/DX2 ! ! R172 R(160,164) 1.1031 estimate D2E/DX2 ! ! R173 R(160,165) 1.1005 estimate D2E/DX2 ! ! R174 R(160,166) 1.0995 estimate D2E/DX2 ! ! A1 A(3,1,4) 137.4432 estimate D2E/DX2 ! ! A2 A(3,1,24) 94.4459 estimate D2E/DX2 ! ! A3 A(3,1,105) 90.0334 estimate D2E/DX2 ! ! A4 A(4,1,24) 102.9876 estimate D2E/DX2 ! ! A5 A(4,1,105) 101.3259 estimate D2E/DX2 ! ! A6 A(24,1,105) 138.1765 estimate D2E/DX2 ! ! A7 A(3,2,44) 141.5557 estimate D2E/DX2 ! ! A8 A(3,2,64) 97.146 estimate D2E/DX2 ! ! A9 A(44,2,64) 105.2045 estimate D2E/DX2 ! ! A10 A(1,3,2) 114.6724 estimate D2E/DX2 ! ! A11 A(1,3,107) 81.4006 estimate D2E/DX2 ! ! A12 A(2,3,107) 121.7649 estimate D2E/DX2 ! ! A13 A(1,4,5) 119.1879 estimate D2E/DX2 ! ! A14 A(1,4,11) 121.4009 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.2822 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.7356 estimate D2E/DX2 ! ! A17 A(4,5,12) 124.284 estimate D2E/DX2 ! ! A18 A(6,5,12) 116.9751 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.1781 estimate D2E/DX2 ! ! A20 A(5,6,8) 122.6552 estimate D2E/DX2 ! ! A21 A(7,6,8) 119.1612 estimate D2E/DX2 ! ! A22 A(6,8,9) 117.7071 estimate D2E/DX2 ! ! A23 A(6,8,16) 121.1983 estimate D2E/DX2 ! ! A24 A(9,8,16) 121.0703 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.5198 estimate D2E/DX2 ! ! A26 A(8,9,11) 122.0682 estimate D2E/DX2 ! ! A27 A(10,9,11) 118.4114 estimate D2E/DX2 ! ! A28 A(4,11,9) 119.5497 estimate D2E/DX2 ! ! A29 A(4,11,20) 121.9967 estimate D2E/DX2 ! ! A30 A(9,11,20) 118.4535 estimate D2E/DX2 ! ! A31 A(5,12,13) 111.5556 estimate D2E/DX2 ! ! A32 A(5,12,14) 110.0931 estimate D2E/DX2 ! ! A33 A(5,12,15) 111.9046 estimate D2E/DX2 ! ! A34 A(13,12,14) 108.4951 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.3493 estimate D2E/DX2 ! ! A36 A(14,12,15) 107.2713 estimate D2E/DX2 ! ! A37 A(8,16,17) 110.822 estimate D2E/DX2 ! ! A38 A(8,16,18) 111.2892 estimate D2E/DX2 ! ! A39 A(8,16,19) 111.2404 estimate D2E/DX2 ! ! A40 A(17,16,18) 107.5033 estimate D2E/DX2 ! ! A41 A(17,16,19) 107.2569 estimate D2E/DX2 ! ! A42 A(18,16,19) 108.5598 estimate D2E/DX2 ! ! A43 A(11,20,21) 110.6825 estimate D2E/DX2 ! ! A44 A(11,20,22) 111.4767 estimate D2E/DX2 ! ! A45 A(11,20,23) 111.0463 estimate D2E/DX2 ! ! A46 A(21,20,22) 108.2682 estimate D2E/DX2 ! ! A47 A(21,20,23) 107.1247 estimate D2E/DX2 ! ! A48 A(22,20,23) 108.0814 estimate D2E/DX2 ! ! A49 A(1,24,25) 124.241 estimate D2E/DX2 ! ! A50 A(1,24,31) 116.0733 estimate D2E/DX2 ! ! A51 A(25,24,31) 119.5682 estimate D2E/DX2 ! ! A52 A(24,25,26) 119.0959 estimate D2E/DX2 ! ! A53 A(24,25,32) 124.0591 estimate D2E/DX2 ! ! A54 A(26,25,32) 116.8313 estimate D2E/DX2 ! ! A55 A(25,26,27) 118.3766 estimate D2E/DX2 ! ! A56 A(25,26,28) 122.2916 estimate D2E/DX2 ! ! A57 A(27,26,28) 119.3317 estimate D2E/DX2 ! ! A58 A(26,28,29) 117.8507 estimate D2E/DX2 ! ! A59 A(26,28,36) 121.4579 estimate D2E/DX2 ! ! A60 A(29,28,36) 120.6861 estimate D2E/DX2 ! ! A61 A(28,29,30) 119.3076 estimate D2E/DX2 ! ! A62 A(28,29,31) 122.2304 estimate D2E/DX2 ! ! A63 A(30,29,31) 118.4593 estimate D2E/DX2 ! ! A64 A(24,31,29) 118.957 estimate D2E/DX2 ! ! A65 A(24,31,40) 123.0059 estimate D2E/DX2 ! ! A66 A(29,31,40) 118.036 estimate D2E/DX2 ! ! A67 A(25,32,33) 112.752 estimate D2E/DX2 ! ! A68 A(25,32,34) 110.523 estimate D2E/DX2 ! ! A69 A(25,32,35) 110.8426 estimate D2E/DX2 ! ! A70 A(33,32,34) 107.8356 estimate D2E/DX2 ! ! A71 A(33,32,35) 107.1423 estimate D2E/DX2 ! ! A72 A(34,32,35) 107.5275 estimate D2E/DX2 ! ! A73 A(28,36,37) 111.0067 estimate D2E/DX2 ! ! A74 A(28,36,38) 111.1359 estimate D2E/DX2 ! ! A75 A(28,36,39) 111.2379 estimate D2E/DX2 ! ! A76 A(37,36,38) 107.0125 estimate D2E/DX2 ! ! A77 A(37,36,39) 108.0165 estimate D2E/DX2 ! ! A78 A(38,36,39) 108.264 estimate D2E/DX2 ! ! A79 A(31,40,41) 111.6702 estimate D2E/DX2 ! ! A80 A(31,40,42) 110.3075 estimate D2E/DX2 ! ! A81 A(31,40,43) 111.5767 estimate D2E/DX2 ! ! A82 A(41,40,42) 108.4193 estimate D2E/DX2 ! ! A83 A(41,40,43) 106.9589 estimate D2E/DX2 ! ! A84 A(42,40,43) 107.7405 estimate D2E/DX2 ! ! A85 A(2,44,45) 126.4266 estimate D2E/DX2 ! ! A86 A(2,44,51) 114.7029 estimate D2E/DX2 ! ! A87 A(45,44,51) 118.7881 estimate D2E/DX2 ! ! A88 A(44,45,46) 119.6627 estimate D2E/DX2 ! ! A89 A(44,45,52) 123.5661 estimate D2E/DX2 ! ! A90 A(46,45,52) 116.7117 estimate D2E/DX2 ! ! A91 A(45,46,47) 118.5127 estimate D2E/DX2 ! ! A92 A(45,46,48) 122.2164 estimate D2E/DX2 ! ! A93 A(47,46,48) 119.261 estimate D2E/DX2 ! ! A94 A(46,48,49) 117.687 estimate D2E/DX2 ! ! A95 A(46,48,56) 121.4323 estimate D2E/DX2 ! ! A96 A(49,48,56) 120.876 estimate D2E/DX2 ! ! A97 A(48,49,50) 119.2516 estimate D2E/DX2 ! ! A98 A(48,49,51) 122.2001 estimate D2E/DX2 ! ! A99 A(50,49,51) 118.5459 estimate D2E/DX2 ! ! A100 A(44,51,49) 119.4246 estimate D2E/DX2 ! ! A101 A(44,51,60) 122.6009 estimate D2E/DX2 ! ! A102 A(49,51,60) 117.9721 estimate D2E/DX2 ! ! A103 A(45,52,53) 110.856 estimate D2E/DX2 ! ! A104 A(45,52,54) 110.3317 estimate D2E/DX2 ! ! A105 A(45,52,55) 112.5925 estimate D2E/DX2 ! ! A106 A(53,52,54) 107.5035 estimate D2E/DX2 ! ! A107 A(53,52,55) 107.8745 estimate D2E/DX2 ! ! A108 A(54,52,55) 107.4811 estimate D2E/DX2 ! ! A109 A(48,56,57) 111.0945 estimate D2E/DX2 ! ! A110 A(48,56,58) 111.2513 estimate D2E/DX2 ! ! A111 A(48,56,59) 111.2458 estimate D2E/DX2 ! ! A112 A(57,56,58) 107.0774 estimate D2E/DX2 ! ! A113 A(57,56,59) 107.5999 estimate D2E/DX2 ! ! A114 A(58,56,59) 108.3925 estimate D2E/DX2 ! ! A115 A(51,60,61) 111.5791 estimate D2E/DX2 ! ! A116 A(51,60,62) 110.4652 estimate D2E/DX2 ! ! A117 A(51,60,63) 111.001 estimate D2E/DX2 ! ! A118 A(61,60,62) 108.4476 estimate D2E/DX2 ! ! A119 A(61,60,63) 106.5349 estimate D2E/DX2 ! ! A120 A(62,60,63) 108.6739 estimate D2E/DX2 ! ! A121 A(2,64,65) 117.9466 estimate D2E/DX2 ! ! A122 A(2,64,71) 123.2054 estimate D2E/DX2 ! ! A123 A(65,64,71) 118.8475 estimate D2E/DX2 ! ! A124 A(64,65,66) 119.4941 estimate D2E/DX2 ! ! A125 A(64,65,72) 122.6624 estimate D2E/DX2 ! ! A126 A(66,65,72) 117.8406 estimate D2E/DX2 ! ! A127 A(65,66,67) 118.6042 estimate D2E/DX2 ! ! A128 A(65,66,68) 122.1413 estimate D2E/DX2 ! ! A129 A(67,66,68) 119.2515 estimate D2E/DX2 ! ! A130 A(66,68,69) 117.7624 estimate D2E/DX2 ! ! A131 A(66,68,76) 121.1308 estimate D2E/DX2 ! ! A132 A(69,68,76) 121.0994 estimate D2E/DX2 ! ! A133 A(68,69,70) 119.1954 estimate D2E/DX2 ! ! A134 A(68,69,71) 122.4163 estimate D2E/DX2 ! ! A135 A(70,69,71) 118.3854 estimate D2E/DX2 ! ! A136 A(64,71,69) 119.2741 estimate D2E/DX2 ! ! A137 A(64,71,80) 123.1517 estimate D2E/DX2 ! ! A138 A(69,71,80) 117.5741 estimate D2E/DX2 ! ! A139 A(65,72,73) 111.4318 estimate D2E/DX2 ! ! A140 A(65,72,74) 110.3881 estimate D2E/DX2 ! ! A141 A(65,72,75) 110.8469 estimate D2E/DX2 ! ! A142 A(73,72,74) 108.4649 estimate D2E/DX2 ! ! A143 A(73,72,75) 106.506 estimate D2E/DX2 ! ! A144 A(74,72,75) 109.0832 estimate D2E/DX2 ! ! A145 A(68,76,77) 111.3017 estimate D2E/DX2 ! ! A146 A(68,76,78) 111.0054 estimate D2E/DX2 ! ! A147 A(68,76,79) 111.3319 estimate D2E/DX2 ! ! A148 A(77,76,78) 107.244 estimate D2E/DX2 ! ! A149 A(77,76,79) 108.4482 estimate D2E/DX2 ! ! A150 A(78,76,79) 107.325 estimate D2E/DX2 ! ! A151 A(71,80,81) 111.366 estimate D2E/DX2 ! ! A152 A(71,80,82) 110.1999 estimate D2E/DX2 ! ! A153 A(71,80,83) 111.2652 estimate D2E/DX2 ! ! A154 A(81,80,82) 108.6409 estimate D2E/DX2 ! ! A155 A(81,80,83) 107.4091 estimate D2E/DX2 ! ! A156 A(82,80,83) 107.8304 estimate D2E/DX2 ! ! A157 A(84,85,86) 111.2282 estimate D2E/DX2 ! ! A158 A(84,85,87) 107.4284 estimate D2E/DX2 ! ! A159 A(84,85,88) 108.4397 estimate D2E/DX2 ! ! A160 A(86,85,87) 111.1184 estimate D2E/DX2 ! ! A161 A(86,85,88) 111.2525 estimate D2E/DX2 ! ! A162 A(87,85,88) 107.1939 estimate D2E/DX2 ! ! A163 A(85,86,89) 121.3161 estimate D2E/DX2 ! ! A164 A(85,86,90) 121.1734 estimate D2E/DX2 ! ! A165 A(89,86,90) 117.5055 estimate D2E/DX2 ! ! A166 A(86,89,91) 122.8402 estimate D2E/DX2 ! ! A167 A(86,89,92) 118.8634 estimate D2E/DX2 ! ! A168 A(91,89,92) 118.286 estimate D2E/DX2 ! ! A169 A(86,90,93) 119.3009 estimate D2E/DX2 ! ! A170 A(86,90,94) 122.1491 estimate D2E/DX2 ! ! A171 A(93,90,94) 118.5488 estimate D2E/DX2 ! ! A172 A(89,91,95) 119.214 estimate D2E/DX2 ! ! A173 A(89,91,96) 116.0582 estimate D2E/DX2 ! ! A174 A(95,91,96) 124.7155 estimate D2E/DX2 ! ! A175 A(90,94,95) 119.9049 estimate D2E/DX2 ! ! A176 A(90,94,97) 117.3386 estimate D2E/DX2 ! ! A177 A(95,94,97) 122.7538 estimate D2E/DX2 ! ! A178 A(91,95,94) 118.3751 estimate D2E/DX2 ! ! A179 A(91,95,98) 127.9842 estimate D2E/DX2 ! ! A180 A(94,95,98) 113.6166 estimate D2E/DX2 ! ! A181 A(91,96,99) 111.8774 estimate D2E/DX2 ! ! A182 A(91,96,100) 110.299 estimate D2E/DX2 ! ! A183 A(91,96,101) 112.8665 estimate D2E/DX2 ! ! A184 A(99,96,100) 107.8891 estimate D2E/DX2 ! ! A185 A(99,96,101) 106.119 estimate D2E/DX2 ! ! A186 A(100,96,101) 107.5274 estimate D2E/DX2 ! ! A187 A(94,97,102) 111.694 estimate D2E/DX2 ! ! A188 A(94,97,103) 110.4233 estimate D2E/DX2 ! ! A189 A(94,97,104) 111.0836 estimate D2E/DX2 ! ! A190 A(102,97,103) 108.3245 estimate D2E/DX2 ! ! A191 A(102,97,104) 106.4919 estimate D2E/DX2 ! ! A192 A(103,97,104) 108.6779 estimate D2E/DX2 ! ! A193 A(95,98,105) 110.8585 estimate D2E/DX2 ! ! A194 A(95,98,106) 104.8666 estimate D2E/DX2 ! ! A195 A(105,98,106) 119.7871 estimate D2E/DX2 ! ! A196 A(1,105,98) 125.0844 estimate D2E/DX2 ! ! A197 A(1,105,107) 89.0501 estimate D2E/DX2 ! ! A198 A(98,105,107) 111.5422 estimate D2E/DX2 ! ! A199 A(98,106,108) 117.2179 estimate D2E/DX2 ! ! A200 A(98,106,109) 124.0041 estimate D2E/DX2 ! ! A201 A(108,106,109) 118.6686 estimate D2E/DX2 ! ! A202 A(3,107,105) 87.5132 estimate D2E/DX2 ! ! A203 A(3,107,110) 109.4152 estimate D2E/DX2 ! ! A204 A(3,107,111) 118.3339 estimate D2E/DX2 ! ! A205 A(105,107,110) 115.2706 estimate D2E/DX2 ! ! A206 A(105,107,111) 122.9121 estimate D2E/DX2 ! ! A207 A(110,107,111) 103.0841 estimate D2E/DX2 ! ! A208 A(106,108,112) 119.7586 estimate D2E/DX2 ! ! A209 A(106,108,113) 122.2412 estimate D2E/DX2 ! ! A210 A(112,108,113) 117.992 estimate D2E/DX2 ! ! A211 A(106,109,114) 119.2779 estimate D2E/DX2 ! ! A212 A(106,109,115) 123.3694 estimate D2E/DX2 ! ! A213 A(114,109,115) 117.3495 estimate D2E/DX2 ! ! A214 A(107,110,116) 116.2515 estimate D2E/DX2 ! ! A215 A(107,110,117) 124.6627 estimate D2E/DX2 ! ! A216 A(116,110,117) 119.0833 estimate D2E/DX2 ! ! A217 A(107,111,118) 123.0991 estimate D2E/DX2 ! ! A218 A(107,111,119) 118.3916 estimate D2E/DX2 ! ! A219 A(118,111,119) 118.509 estimate D2E/DX2 ! ! A220 A(108,112,120) 118.5421 estimate D2E/DX2 ! ! A221 A(108,112,121) 122.0799 estimate D2E/DX2 ! ! A222 A(120,112,121) 119.378 estimate D2E/DX2 ! ! A223 A(108,113,122) 111.5173 estimate D2E/DX2 ! ! A224 A(108,113,123) 110.816 estimate D2E/DX2 ! ! A225 A(108,113,124) 111.4545 estimate D2E/DX2 ! ! A226 A(122,113,123) 107.5482 estimate D2E/DX2 ! ! A227 A(122,113,124) 106.4518 estimate D2E/DX2 ! ! A228 A(123,113,124) 108.8655 estimate D2E/DX2 ! ! A229 A(109,114,121) 122.5263 estimate D2E/DX2 ! ! A230 A(109,114,125) 118.4053 estimate D2E/DX2 ! ! A231 A(121,114,125) 119.0671 estimate D2E/DX2 ! ! A232 A(109,115,126) 111.7148 estimate D2E/DX2 ! ! A233 A(109,115,127) 110.3513 estimate D2E/DX2 ! ! A234 A(109,115,128) 111.2753 estimate D2E/DX2 ! ! A235 A(126,115,127) 108.3846 estimate D2E/DX2 ! ! A236 A(126,115,128) 106.9864 estimate D2E/DX2 ! ! A237 A(127,115,128) 107.9725 estimate D2E/DX2 ! ! A238 A(110,116,129) 119.3303 estimate D2E/DX2 ! ! A239 A(110,116,130) 123.6951 estimate D2E/DX2 ! ! A240 A(129,116,130) 116.973 estimate D2E/DX2 ! ! A241 A(110,117,131) 118.8267 estimate D2E/DX2 ! ! A242 A(110,117,132) 124.7313 estimate D2E/DX2 ! ! A243 A(131,117,132) 116.4248 estimate D2E/DX2 ! ! A244 A(111,118,133) 119.3015 estimate D2E/DX2 ! ! A245 A(111,118,134) 124.3411 estimate D2E/DX2 ! ! A246 A(133,118,134) 116.3273 estimate D2E/DX2 ! ! A247 A(111,119,135) 119.5455 estimate D2E/DX2 ! ! A248 A(111,119,136) 123.7392 estimate D2E/DX2 ! ! A249 A(135,119,136) 116.6454 estimate D2E/DX2 ! ! A250 A(112,121,114) 117.6695 estimate D2E/DX2 ! ! A251 A(112,121,137) 120.8712 estimate D2E/DX2 ! ! A252 A(114,121,137) 121.458 estimate D2E/DX2 ! ! A253 A(116,129,138) 118.3154 estimate D2E/DX2 ! ! A254 A(116,129,139) 122.3266 estimate D2E/DX2 ! ! A255 A(138,129,139) 119.3227 estimate D2E/DX2 ! ! A256 A(116,130,140) 111.5715 estimate D2E/DX2 ! ! A257 A(116,130,141) 110.2118 estimate D2E/DX2 ! ! A258 A(116,130,142) 111.487 estimate D2E/DX2 ! ! A259 A(140,130,141) 108.8607 estimate D2E/DX2 ! ! A260 A(140,130,142) 107.745 estimate D2E/DX2 ! ! A261 A(141,130,142) 106.7974 estimate D2E/DX2 ! ! A262 A(117,131,139) 122.718 estimate D2E/DX2 ! ! A263 A(117,131,143) 118.2469 estimate D2E/DX2 ! ! A264 A(139,131,143) 119.0239 estimate D2E/DX2 ! ! A265 A(117,132,144) 112.0215 estimate D2E/DX2 ! ! A266 A(117,132,145) 110.0898 estimate D2E/DX2 ! ! A267 A(117,132,146) 112.2067 estimate D2E/DX2 ! ! A268 A(144,132,145) 107.8577 estimate D2E/DX2 ! ! A269 A(144,132,146) 106.7656 estimate D2E/DX2 ! ! A270 A(145,132,146) 107.6829 estimate D2E/DX2 ! ! A271 A(118,133,147) 118.2225 estimate D2E/DX2 ! ! A272 A(118,133,148) 122.6982 estimate D2E/DX2 ! ! A273 A(147,133,148) 119.0678 estimate D2E/DX2 ! ! A274 A(118,134,149) 112.8853 estimate D2E/DX2 ! ! A275 A(118,134,150) 110.2985 estimate D2E/DX2 ! ! A276 A(118,134,151) 111.2998 estimate D2E/DX2 ! ! A277 A(149,134,150) 107.3133 estimate D2E/DX2 ! ! A278 A(149,134,151) 106.6666 estimate D2E/DX2 ! ! A279 A(150,134,151) 108.1532 estimate D2E/DX2 ! ! A280 A(119,135,148) 122.4943 estimate D2E/DX2 ! ! A281 A(119,135,152) 118.2377 estimate D2E/DX2 ! ! A282 A(148,135,152) 119.2444 estimate D2E/DX2 ! ! A283 A(119,136,153) 112.2161 estimate D2E/DX2 ! ! A284 A(119,136,154) 110.1619 estimate D2E/DX2 ! ! A285 A(119,136,155) 110.0857 estimate D2E/DX2 ! ! A286 A(153,136,154) 108.2374 estimate D2E/DX2 ! ! A287 A(153,136,155) 108.3512 estimate D2E/DX2 ! ! A288 A(154,136,155) 107.6533 estimate D2E/DX2 ! ! A289 A(121,137,156) 111.1759 estimate D2E/DX2 ! ! A290 A(121,137,157) 111.1118 estimate D2E/DX2 ! ! A291 A(121,137,158) 111.278 estimate D2E/DX2 ! ! A292 A(156,137,157) 106.9861 estimate D2E/DX2 ! ! A293 A(156,137,158) 108.2641 estimate D2E/DX2 ! ! A294 A(157,137,158) 107.8471 estimate D2E/DX2 ! ! A295 A(129,139,131) 117.6703 estimate D2E/DX2 ! ! A296 A(129,139,159) 120.9377 estimate D2E/DX2 ! ! A297 A(131,139,159) 121.3561 estimate D2E/DX2 ! ! A298 A(133,148,135) 117.4083 estimate D2E/DX2 ! ! A299 A(133,148,160) 121.4526 estimate D2E/DX2 ! ! A300 A(135,148,160) 121.1234 estimate D2E/DX2 ! ! A301 A(139,159,161) 110.5621 estimate D2E/DX2 ! ! A302 A(139,159,162) 111.3138 estimate D2E/DX2 ! ! A303 A(139,159,163) 111.443 estimate D2E/DX2 ! ! A304 A(161,159,162) 107.2477 estimate D2E/DX2 ! ! A305 A(161,159,163) 107.5042 estimate D2E/DX2 ! ! A306 A(162,159,163) 108.597 estimate D2E/DX2 ! ! A307 A(148,160,164) 110.8228 estimate D2E/DX2 ! ! A308 A(148,160,165) 111.2409 estimate D2E/DX2 ! ! A309 A(148,160,166) 111.3054 estimate D2E/DX2 ! ! A310 A(164,160,165) 107.151 estimate D2E/DX2 ! ! A311 A(164,160,166) 107.6294 estimate D2E/DX2 ! ! A312 A(165,160,166) 108.521 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -10.9125 estimate D2E/DX2 ! ! D2 D(4,1,3,107) -132.0064 estimate D2E/DX2 ! ! D3 D(24,1,3,2) -125.6198 estimate D2E/DX2 ! ! D4 D(24,1,3,107) 113.2864 estimate D2E/DX2 ! ! D5 D(105,1,3,2) 96.0062 estimate D2E/DX2 ! ! D6 D(105,1,3,107) -25.0877 estimate D2E/DX2 ! ! D7 D(3,1,4,5) -161.6453 estimate D2E/DX2 ! ! D8 D(3,1,4,11) 22.5139 estimate D2E/DX2 ! ! D9 D(24,1,4,5) -50.0022 estimate D2E/DX2 ! ! D10 D(24,1,4,11) 134.1569 estimate D2E/DX2 ! ! D11 D(105,1,4,5) 95.703 estimate D2E/DX2 ! ! D12 D(105,1,4,11) -80.1378 estimate D2E/DX2 ! ! D13 D(3,1,24,25) -100.3059 estimate D2E/DX2 ! ! D14 D(3,1,24,31) 75.7224 estimate D2E/DX2 ! ! D15 D(4,1,24,25) 118.7838 estimate D2E/DX2 ! ! D16 D(4,1,24,31) -65.1879 estimate D2E/DX2 ! ! D17 D(105,1,24,25) -5.2708 estimate D2E/DX2 ! ! D18 D(105,1,24,31) 170.7575 estimate D2E/DX2 ! ! D19 D(3,1,105,98) 143.0089 estimate D2E/DX2 ! ! D20 D(3,1,105,107) 27.0879 estimate D2E/DX2 ! ! D21 D(4,1,105,98) -78.2833 estimate D2E/DX2 ! ! D22 D(4,1,105,107) 165.7957 estimate D2E/DX2 ! ! D23 D(24,1,105,98) 46.2958 estimate D2E/DX2 ! ! D24 D(24,1,105,107) -69.6252 estimate D2E/DX2 ! ! D25 D(44,2,3,1) -54.9721 estimate D2E/DX2 ! ! D26 D(44,2,3,107) 40.2429 estimate D2E/DX2 ! ! D27 D(64,2,3,1) 179.3628 estimate D2E/DX2 ! ! D28 D(64,2,3,107) -85.4222 estimate D2E/DX2 ! ! D29 D(3,2,44,45) -11.3853 estimate D2E/DX2 ! ! D30 D(3,2,44,51) 165.2492 estimate D2E/DX2 ! ! D31 D(64,2,44,45) 111.9603 estimate D2E/DX2 ! ! D32 D(64,2,44,51) -71.4052 estimate D2E/DX2 ! ! D33 D(3,2,64,65) -74.5518 estimate D2E/DX2 ! ! D34 D(3,2,64,71) 105.1866 estimate D2E/DX2 ! ! D35 D(44,2,64,65) 137.0129 estimate D2E/DX2 ! ! D36 D(44,2,64,71) -43.2487 estimate D2E/DX2 ! ! D37 D(1,3,107,105) 24.8059 estimate D2E/DX2 ! ! D38 D(1,3,107,110) 140.7666 estimate D2E/DX2 ! ! D39 D(1,3,107,111) -101.669 estimate D2E/DX2 ! ! D40 D(2,3,107,105) -88.9546 estimate D2E/DX2 ! ! D41 D(2,3,107,110) 27.006 estimate D2E/DX2 ! ! D42 D(2,3,107,111) 144.5704 estimate D2E/DX2 ! ! D43 D(1,4,5,6) -175.6928 estimate D2E/DX2 ! ! D44 D(1,4,5,12) 3.4482 estimate D2E/DX2 ! ! D45 D(11,4,5,6) 0.2372 estimate D2E/DX2 ! ! D46 D(11,4,5,12) 179.3783 estimate D2E/DX2 ! ! D47 D(1,4,11,9) 175.6347 estimate D2E/DX2 ! ! D48 D(1,4,11,20) -4.4988 estimate D2E/DX2 ! ! D49 D(5,4,11,9) -0.2023 estimate D2E/DX2 ! ! D50 D(5,4,11,20) 179.6642 estimate D2E/DX2 ! ! D51 D(4,5,6,7) 179.2217 estimate D2E/DX2 ! ! D52 D(4,5,6,8) 0.0915 estimate D2E/DX2 ! ! D53 D(12,5,6,7) 0.0181 estimate D2E/DX2 ! ! D54 D(12,5,6,8) -179.1122 estimate D2E/DX2 ! ! D55 D(4,5,12,13) 76.8353 estimate D2E/DX2 ! ! D56 D(4,5,12,14) -162.6545 estimate D2E/DX2 ! ! D57 D(4,5,12,15) -43.4567 estimate D2E/DX2 ! ! D58 D(6,5,12,13) -104.0099 estimate D2E/DX2 ! ! D59 D(6,5,12,14) 16.5003 estimate D2E/DX2 ! ! D60 D(6,5,12,15) 135.6982 estimate D2E/DX2 ! ! D61 D(5,6,8,9) -0.4442 estimate D2E/DX2 ! ! D62 D(5,6,8,16) 177.7816 estimate D2E/DX2 ! ! D63 D(7,6,8,9) -179.5662 estimate D2E/DX2 ! ! D64 D(7,6,8,16) -1.3405 estimate D2E/DX2 ! ! D65 D(6,8,9,10) -179.8107 estimate D2E/DX2 ! ! D66 D(6,8,9,11) 0.4801 estimate D2E/DX2 ! ! D67 D(16,8,9,10) 1.9612 estimate D2E/DX2 ! ! D68 D(16,8,9,11) -177.748 estimate D2E/DX2 ! ! D69 D(6,8,16,17) -95.2062 estimate D2E/DX2 ! ! D70 D(6,8,16,18) 24.367 estimate D2E/DX2 ! ! D71 D(6,8,16,19) 145.5626 estimate D2E/DX2 ! ! D72 D(9,8,16,17) 82.9599 estimate D2E/DX2 ! ! D73 D(9,8,16,18) -157.4669 estimate D2E/DX2 ! ! D74 D(9,8,16,19) -36.2714 estimate D2E/DX2 ! ! D75 D(8,9,11,4) -0.1646 estimate D2E/DX2 ! ! D76 D(8,9,11,20) 179.9641 estimate D2E/DX2 ! ! D77 D(10,9,11,4) -179.8769 estimate D2E/DX2 ! ! D78 D(10,9,11,20) 0.2518 estimate D2E/DX2 ! ! D79 D(4,11,20,21) 52.124 estimate D2E/DX2 ! ! D80 D(4,11,20,22) 172.6941 estimate D2E/DX2 ! ! D81 D(4,11,20,23) -66.7248 estimate D2E/DX2 ! ! D82 D(9,11,20,21) -128.008 estimate D2E/DX2 ! ! D83 D(9,11,20,22) -7.4379 estimate D2E/DX2 ! ! D84 D(9,11,20,23) 113.1432 estimate D2E/DX2 ! ! D85 D(1,24,25,26) 176.3022 estimate D2E/DX2 ! ! D86 D(1,24,25,32) -5.0862 estimate D2E/DX2 ! ! D87 D(31,24,25,26) 0.4041 estimate D2E/DX2 ! ! D88 D(31,24,25,32) 179.0156 estimate D2E/DX2 ! ! D89 D(1,24,31,29) -177.1186 estimate D2E/DX2 ! ! D90 D(1,24,31,40) 2.4779 estimate D2E/DX2 ! ! D91 D(25,24,31,29) -0.8932 estimate D2E/DX2 ! ! D92 D(25,24,31,40) 178.7033 estimate D2E/DX2 ! ! D93 D(24,25,26,27) -179.756 estimate D2E/DX2 ! ! D94 D(24,25,26,28) 0.245 estimate D2E/DX2 ! ! D95 D(32,25,26,27) 1.5331 estimate D2E/DX2 ! ! D96 D(32,25,26,28) -178.466 estimate D2E/DX2 ! ! D97 D(24,25,32,33) 19.2937 estimate D2E/DX2 ! ! D98 D(24,25,32,34) 140.066 estimate D2E/DX2 ! ! D99 D(24,25,32,35) -100.816 estimate D2E/DX2 ! ! D100 D(26,25,32,33) -162.0659 estimate D2E/DX2 ! ! D101 D(26,25,32,34) -41.2936 estimate D2E/DX2 ! ! D102 D(26,25,32,35) 77.8243 estimate D2E/DX2 ! ! D103 D(25,26,28,29) -0.3846 estimate D2E/DX2 ! ! D104 D(25,26,28,36) -179.5511 estimate D2E/DX2 ! ! D105 D(27,26,28,29) 179.6163 estimate D2E/DX2 ! ! D106 D(27,26,28,36) 0.4498 estimate D2E/DX2 ! ! D107 D(26,28,29,30) -179.5379 estimate D2E/DX2 ! ! D108 D(26,28,29,31) -0.1343 estimate D2E/DX2 ! ! D109 D(36,28,29,30) -0.3647 estimate D2E/DX2 ! ! D110 D(36,28,29,31) 179.0389 estimate D2E/DX2 ! ! D111 D(26,28,36,37) 114.6972 estimate D2E/DX2 ! ! D112 D(26,28,36,38) -126.3254 estimate D2E/DX2 ! ! D113 D(26,28,36,39) -5.6132 estimate D2E/DX2 ! ! D114 D(29,28,36,37) -64.4458 estimate D2E/DX2 ! ! D115 D(29,28,36,38) 54.5316 estimate D2E/DX2 ! ! D116 D(29,28,36,39) 175.2437 estimate D2E/DX2 ! ! D117 D(28,29,31,24) 0.768 estimate D2E/DX2 ! ! D118 D(28,29,31,40) -178.8486 estimate D2E/DX2 ! ! D119 D(30,29,31,24) -179.8236 estimate D2E/DX2 ! ! D120 D(30,29,31,40) 0.5598 estimate D2E/DX2 ! ! D121 D(24,31,40,41) 62.9409 estimate D2E/DX2 ! ! D122 D(24,31,40,42) -176.4236 estimate D2E/DX2 ! ! D123 D(24,31,40,43) -56.706 estimate D2E/DX2 ! ! D124 D(29,31,40,41) -117.4591 estimate D2E/DX2 ! ! D125 D(29,31,40,42) 3.1763 estimate D2E/DX2 ! ! D126 D(29,31,40,43) 122.894 estimate D2E/DX2 ! ! D127 D(2,44,45,46) 175.2842 estimate D2E/DX2 ! ! D128 D(2,44,45,52) -7.6133 estimate D2E/DX2 ! ! D129 D(51,44,45,46) -1.2269 estimate D2E/DX2 ! ! D130 D(51,44,45,52) 175.8756 estimate D2E/DX2 ! ! D131 D(2,44,51,49) -176.7383 estimate D2E/DX2 ! ! D132 D(2,44,51,60) 3.8275 estimate D2E/DX2 ! ! D133 D(45,44,51,49) 0.1722 estimate D2E/DX2 ! ! D134 D(45,44,51,60) -179.2621 estimate D2E/DX2 ! ! D135 D(44,45,46,47) 179.9172 estimate D2E/DX2 ! ! D136 D(44,45,46,48) 1.0723 estimate D2E/DX2 ! ! D137 D(52,45,46,47) 2.6198 estimate D2E/DX2 ! ! D138 D(52,45,46,48) -176.225 estimate D2E/DX2 ! ! D139 D(44,45,52,53) 127.267 estimate D2E/DX2 ! ! D140 D(44,45,52,54) -113.7594 estimate D2E/DX2 ! ! D141 D(44,45,52,55) 6.3174 estimate D2E/DX2 ! ! D142 D(46,45,52,53) -55.5515 estimate D2E/DX2 ! ! D143 D(46,45,52,54) 63.4221 estimate D2E/DX2 ! ! D144 D(46,45,52,55) -176.5011 estimate D2E/DX2 ! ! D145 D(45,46,48,49) 0.1761 estimate D2E/DX2 ! ! D146 D(45,46,48,56) -179.0387 estimate D2E/DX2 ! ! D147 D(47,46,48,49) -178.6604 estimate D2E/DX2 ! ! D148 D(47,46,48,56) 2.1248 estimate D2E/DX2 ! ! D149 D(46,48,49,50) 179.2813 estimate D2E/DX2 ! ! D150 D(46,48,49,51) -1.2822 estimate D2E/DX2 ! ! D151 D(56,48,49,50) -1.4994 estimate D2E/DX2 ! ! D152 D(56,48,49,51) 177.9372 estimate D2E/DX2 ! ! D153 D(46,48,56,57) 102.0277 estimate D2E/DX2 ! ! D154 D(46,48,56,58) -138.78 estimate D2E/DX2 ! ! D155 D(46,48,56,59) -17.8201 estimate D2E/DX2 ! ! D156 D(49,48,56,57) -77.1622 estimate D2E/DX2 ! ! D157 D(49,48,56,58) 42.0302 estimate D2E/DX2 ! ! D158 D(49,48,56,59) 162.9901 estimate D2E/DX2 ! ! D159 D(48,49,51,44) 1.1125 estimate D2E/DX2 ! ! D160 D(48,49,51,60) -179.4272 estimate D2E/DX2 ! ! D161 D(50,49,51,44) -179.4472 estimate D2E/DX2 ! ! D162 D(50,49,51,60) 0.0132 estimate D2E/DX2 ! ! D163 D(44,51,60,61) 61.1049 estimate D2E/DX2 ! ! D164 D(44,51,60,62) -178.1773 estimate D2E/DX2 ! ! D165 D(44,51,60,63) -57.558 estimate D2E/DX2 ! ! D166 D(49,51,60,61) -118.3372 estimate D2E/DX2 ! ! D167 D(49,51,60,62) 2.3807 estimate D2E/DX2 ! ! D168 D(49,51,60,63) 122.9999 estimate D2E/DX2 ! ! D169 D(2,64,65,66) 177.0839 estimate D2E/DX2 ! ! D170 D(2,64,65,72) -3.5433 estimate D2E/DX2 ! ! D171 D(71,64,65,66) -2.6662 estimate D2E/DX2 ! ! D172 D(71,64,65,72) 176.7066 estimate D2E/DX2 ! ! D173 D(2,64,71,69) -177.7607 estimate D2E/DX2 ! ! D174 D(2,64,71,80) 2.3565 estimate D2E/DX2 ! ! D175 D(65,64,71,69) 1.9755 estimate D2E/DX2 ! ! D176 D(65,64,71,80) -177.9073 estimate D2E/DX2 ! ! D177 D(64,65,66,67) -179.5261 estimate D2E/DX2 ! ! D178 D(64,65,66,68) 1.1193 estimate D2E/DX2 ! ! D179 D(72,65,66,67) 1.0711 estimate D2E/DX2 ! ! D180 D(72,65,66,68) -178.2835 estimate D2E/DX2 ! ! D181 D(64,65,72,73) 70.1161 estimate D2E/DX2 ! ! D182 D(64,65,72,74) -169.2946 estimate D2E/DX2 ! ! D183 D(64,65,72,75) -48.3136 estimate D2E/DX2 ! ! D184 D(66,65,72,73) -110.5013 estimate D2E/DX2 ! ! D185 D(66,65,72,74) 10.088 estimate D2E/DX2 ! ! D186 D(66,65,72,75) 131.069 estimate D2E/DX2 ! ! D187 D(65,66,68,69) 1.1328 estimate D2E/DX2 ! ! D188 D(65,66,68,76) -177.8947 estimate D2E/DX2 ! ! D189 D(67,66,68,69) -178.2177 estimate D2E/DX2 ! ! D190 D(67,66,68,76) 2.7548 estimate D2E/DX2 ! ! D191 D(66,68,69,70) 178.7638 estimate D2E/DX2 ! ! D192 D(66,68,69,71) -1.8605 estimate D2E/DX2 ! ! D193 D(76,68,69,70) -2.2084 estimate D2E/DX2 ! ! D194 D(76,68,69,71) 177.1673 estimate D2E/DX2 ! ! D195 D(66,68,76,77) -29.9101 estimate D2E/DX2 ! ! D196 D(66,68,76,78) 89.4664 estimate D2E/DX2 ! ! D197 D(66,68,76,79) -151.035 estimate D2E/DX2 ! ! D198 D(69,68,76,77) 151.0949 estimate D2E/DX2 ! ! D199 D(69,68,76,78) -89.5286 estimate D2E/DX2 ! ! D200 D(69,68,76,79) 29.97 estimate D2E/DX2 ! ! D201 D(68,69,71,64) 0.3057 estimate D2E/DX2 ! ! D202 D(68,69,71,80) -179.805 estimate D2E/DX2 ! ! D203 D(70,69,71,64) 179.6863 estimate D2E/DX2 ! ! D204 D(70,69,71,80) -0.4244 estimate D2E/DX2 ! ! D205 D(64,71,80,81) 70.8077 estimate D2E/DX2 ! ! D206 D(64,71,80,82) -168.5514 estimate D2E/DX2 ! ! D207 D(64,71,80,83) -48.9939 estimate D2E/DX2 ! ! D208 D(69,71,80,81) -109.077 estimate D2E/DX2 ! ! D209 D(69,71,80,82) 11.5639 estimate D2E/DX2 ! ! D210 D(69,71,80,83) 131.1214 estimate D2E/DX2 ! ! D211 D(84,85,86,89) -23.9122 estimate D2E/DX2 ! ! D212 D(84,85,86,90) 156.9196 estimate D2E/DX2 ! ! D213 D(87,85,86,89) 95.7233 estimate D2E/DX2 ! ! D214 D(87,85,86,90) -83.4449 estimate D2E/DX2 ! ! D215 D(88,85,86,89) -144.9209 estimate D2E/DX2 ! ! D216 D(88,85,86,90) 35.9109 estimate D2E/DX2 ! ! D217 D(85,86,89,91) -179.1986 estimate D2E/DX2 ! ! D218 D(85,86,89,92) 1.9909 estimate D2E/DX2 ! ! D219 D(90,86,89,91) -0.001 estimate D2E/DX2 ! ! D220 D(90,86,89,92) -178.8115 estimate D2E/DX2 ! ! D221 D(85,86,90,93) -1.3327 estimate D2E/DX2 ! ! D222 D(85,86,90,94) 178.2627 estimate D2E/DX2 ! ! D223 D(89,86,90,93) 179.4686 estimate D2E/DX2 ! ! D224 D(89,86,90,94) -0.9361 estimate D2E/DX2 ! ! D225 D(86,89,91,95) 0.7507 estimate D2E/DX2 ! ! D226 D(86,89,91,96) -178.0314 estimate D2E/DX2 ! ! D227 D(92,89,91,95) 179.5678 estimate D2E/DX2 ! ! D228 D(92,89,91,96) 0.7856 estimate D2E/DX2 ! ! D229 D(86,90,94,95) 1.099 estimate D2E/DX2 ! ! D230 D(86,90,94,97) -179.4822 estimate D2E/DX2 ! ! D231 D(93,90,94,95) -179.3027 estimate D2E/DX2 ! ! D232 D(93,90,94,97) 0.1161 estimate D2E/DX2 ! ! D233 D(89,91,95,94) -0.5774 estimate D2E/DX2 ! ! D234 D(89,91,95,98) 177.5095 estimate D2E/DX2 ! ! D235 D(96,91,95,94) 178.0915 estimate D2E/DX2 ! ! D236 D(96,91,95,98) -3.8215 estimate D2E/DX2 ! ! D237 D(89,91,96,99) -105.0014 estimate D2E/DX2 ! ! D238 D(89,91,96,100) 15.0952 estimate D2E/DX2 ! ! D239 D(89,91,96,101) 135.3923 estimate D2E/DX2 ! ! D240 D(95,91,96,99) 76.2917 estimate D2E/DX2 ! ! D241 D(95,91,96,100) -163.6117 estimate D2E/DX2 ! ! D242 D(95,91,96,101) -43.3145 estimate D2E/DX2 ! ! D243 D(90,94,95,91) -0.3108 estimate D2E/DX2 ! ! D244 D(90,94,95,98) -178.6652 estimate D2E/DX2 ! ! D245 D(97,94,95,91) -179.6968 estimate D2E/DX2 ! ! D246 D(97,94,95,98) 1.9487 estimate D2E/DX2 ! ! D247 D(90,94,97,102) -113.7585 estimate D2E/DX2 ! ! D248 D(90,94,97,103) 6.8518 estimate D2E/DX2 ! ! D249 D(90,94,97,104) 127.5027 estimate D2E/DX2 ! ! D250 D(95,94,97,102) 65.6424 estimate D2E/DX2 ! ! D251 D(95,94,97,103) -173.7473 estimate D2E/DX2 ! ! D252 D(95,94,97,104) -53.0964 estimate D2E/DX2 ! ! D253 D(91,95,98,105) -17.9067 estimate D2E/DX2 ! ! D254 D(91,95,98,106) 112.7237 estimate D2E/DX2 ! ! D255 D(94,95,98,105) 160.2562 estimate D2E/DX2 ! ! D256 D(94,95,98,106) -69.1133 estimate D2E/DX2 ! ! D257 D(95,98,105,1) 115.197 estimate D2E/DX2 ! ! D258 D(95,98,105,107) -139.9997 estimate D2E/DX2 ! ! D259 D(106,98,105,1) -7.1107 estimate D2E/DX2 ! ! D260 D(106,98,105,107) 97.6926 estimate D2E/DX2 ! ! D261 D(95,98,106,108) 136.0646 estimate D2E/DX2 ! ! D262 D(95,98,106,109) -40.0732 estimate D2E/DX2 ! ! D263 D(105,98,106,108) -98.7361 estimate D2E/DX2 ! ! D264 D(105,98,106,109) 85.1262 estimate D2E/DX2 ! ! D265 D(1,105,107,3) -26.2007 estimate D2E/DX2 ! ! D266 D(1,105,107,110) -136.5311 estimate D2E/DX2 ! ! D267 D(1,105,107,111) 96.3311 estimate D2E/DX2 ! ! D268 D(98,105,107,3) -153.8978 estimate D2E/DX2 ! ! D269 D(98,105,107,110) 95.7718 estimate D2E/DX2 ! ! D270 D(98,105,107,111) -31.366 estimate D2E/DX2 ! ! D271 D(98,106,108,112) -177.8015 estimate D2E/DX2 ! ! D272 D(98,106,108,113) 3.2585 estimate D2E/DX2 ! ! D273 D(109,106,108,112) -1.4504 estimate D2E/DX2 ! ! D274 D(109,106,108,113) 179.6097 estimate D2E/DX2 ! ! D275 D(98,106,109,114) 177.4809 estimate D2E/DX2 ! ! D276 D(98,106,109,115) -3.1924 estimate D2E/DX2 ! ! D277 D(108,106,109,114) 1.3954 estimate D2E/DX2 ! ! D278 D(108,106,109,115) -179.2779 estimate D2E/DX2 ! ! D279 D(3,107,110,116) 64.4717 estimate D2E/DX2 ! ! D280 D(3,107,110,117) -116.1089 estimate D2E/DX2 ! ! D281 D(105,107,110,116) 161.1048 estimate D2E/DX2 ! ! D282 D(105,107,110,117) -19.4759 estimate D2E/DX2 ! ! D283 D(111,107,110,116) -62.2945 estimate D2E/DX2 ! ! D284 D(111,107,110,117) 117.1248 estimate D2E/DX2 ! ! D285 D(3,107,111,118) 3.6668 estimate D2E/DX2 ! ! D286 D(3,107,111,119) -176.56 estimate D2E/DX2 ! ! D287 D(105,107,111,118) -103.2074 estimate D2E/DX2 ! ! D288 D(105,107,111,119) 76.5658 estimate D2E/DX2 ! ! D289 D(110,107,111,118) 124.5334 estimate D2E/DX2 ! ! D290 D(110,107,111,119) -55.6935 estimate D2E/DX2 ! ! D291 D(106,108,112,120) -179.6285 estimate D2E/DX2 ! ! D292 D(106,108,112,121) 0.4288 estimate D2E/DX2 ! ! D293 D(113,108,112,120) -0.6439 estimate D2E/DX2 ! ! D294 D(113,108,112,121) 179.4134 estimate D2E/DX2 ! ! D295 D(106,108,113,122) 66.4897 estimate D2E/DX2 ! ! D296 D(106,108,113,123) -173.7338 estimate D2E/DX2 ! ! D297 D(106,108,113,124) -52.3284 estimate D2E/DX2 ! ! D298 D(112,108,113,122) -112.4682 estimate D2E/DX2 ! ! D299 D(112,108,113,123) 7.3083 estimate D2E/DX2 ! ! D300 D(112,108,113,124) 128.7138 estimate D2E/DX2 ! ! D301 D(106,109,114,121) -0.3254 estimate D2E/DX2 ! ! D302 D(106,109,114,125) 179.2723 estimate D2E/DX2 ! ! D303 D(115,109,114,121) -179.6924 estimate D2E/DX2 ! ! D304 D(115,109,114,125) -0.0947 estimate D2E/DX2 ! ! D305 D(106,109,115,126) 74.7016 estimate D2E/DX2 ! ! D306 D(106,109,115,127) -164.6473 estimate D2E/DX2 ! ! D307 D(106,109,115,128) -44.8054 estimate D2E/DX2 ! ! D308 D(114,109,115,126) -105.9596 estimate D2E/DX2 ! ! D309 D(114,109,115,127) 14.6915 estimate D2E/DX2 ! ! D310 D(114,109,115,128) 134.5334 estimate D2E/DX2 ! ! D311 D(107,110,116,129) 179.1284 estimate D2E/DX2 ! ! D312 D(107,110,116,130) -1.3416 estimate D2E/DX2 ! ! D313 D(117,110,116,129) -0.3251 estimate D2E/DX2 ! ! D314 D(117,110,116,130) 179.2049 estimate D2E/DX2 ! ! D315 D(107,110,117,131) 179.1588 estimate D2E/DX2 ! ! D316 D(107,110,117,132) -2.408 estimate D2E/DX2 ! ! D317 D(116,110,117,131) -1.4371 estimate D2E/DX2 ! ! D318 D(116,110,117,132) 176.9961 estimate D2E/DX2 ! ! D319 D(107,111,118,133) 178.1894 estimate D2E/DX2 ! ! D320 D(107,111,118,134) -3.8814 estimate D2E/DX2 ! ! D321 D(119,111,118,133) -1.5836 estimate D2E/DX2 ! ! D322 D(119,111,118,134) 176.3457 estimate D2E/DX2 ! ! D323 D(107,111,119,135) -179.9433 estimate D2E/DX2 ! ! D324 D(107,111,119,136) -3.0911 estimate D2E/DX2 ! ! D325 D(118,111,119,135) -0.1595 estimate D2E/DX2 ! ! D326 D(118,111,119,136) 176.6926 estimate D2E/DX2 ! ! D327 D(108,112,121,114) 0.6468 estimate D2E/DX2 ! ! D328 D(108,112,121,137) -178.9444 estimate D2E/DX2 ! ! D329 D(120,112,121,114) -179.2954 estimate D2E/DX2 ! ! D330 D(120,112,121,137) 1.1133 estimate D2E/DX2 ! ! D331 D(109,114,121,112) -0.7005 estimate D2E/DX2 ! ! D332 D(109,114,121,137) 178.8882 estimate D2E/DX2 ! ! D333 D(125,114,121,112) 179.7043 estimate D2E/DX2 ! ! D334 D(125,114,121,137) -0.707 estimate D2E/DX2 ! ! D335 D(110,116,129,138) 179.7957 estimate D2E/DX2 ! ! D336 D(110,116,129,139) 1.9719 estimate D2E/DX2 ! ! D337 D(130,116,129,138) 0.2345 estimate D2E/DX2 ! ! D338 D(130,116,129,139) -177.5894 estimate D2E/DX2 ! ! D339 D(110,116,130,140) 67.1482 estimate D2E/DX2 ! ! D340 D(110,116,130,141) -171.7889 estimate D2E/DX2 ! ! D341 D(110,116,130,142) -53.3722 estimate D2E/DX2 ! ! D342 D(129,116,130,140) -113.3116 estimate D2E/DX2 ! ! D343 D(129,116,130,141) 7.7514 estimate D2E/DX2 ! ! D344 D(129,116,130,142) 126.168 estimate D2E/DX2 ! ! D345 D(110,117,131,139) 1.7048 estimate D2E/DX2 ! ! D346 D(110,117,131,143) -179.5231 estimate D2E/DX2 ! ! D347 D(132,117,131,139) -176.8573 estimate D2E/DX2 ! ! D348 D(132,117,131,143) 1.9148 estimate D2E/DX2 ! ! D349 D(110,117,132,144) 72.1069 estimate D2E/DX2 ! ! D350 D(110,117,132,145) -167.8832 estimate D2E/DX2 ! ! D351 D(110,117,132,146) -47.9726 estimate D2E/DX2 ! ! D352 D(131,117,132,144) -109.4259 estimate D2E/DX2 ! ! D353 D(131,117,132,145) 10.584 estimate D2E/DX2 ! ! D354 D(131,117,132,146) 130.4946 estimate D2E/DX2 ! ! D355 D(111,118,133,147) -179.3742 estimate D2E/DX2 ! ! D356 D(111,118,133,148) 1.8703 estimate D2E/DX2 ! ! D357 D(134,118,133,147) 2.5334 estimate D2E/DX2 ! ! D358 D(134,118,133,148) -176.2221 estimate D2E/DX2 ! ! D359 D(111,118,134,149) 58.3789 estimate D2E/DX2 ! ! D360 D(111,118,134,150) 178.4148 estimate D2E/DX2 ! ! D361 D(111,118,134,151) -61.5354 estimate D2E/DX2 ! ! D362 D(133,118,134,149) -123.6359 estimate D2E/DX2 ! ! D363 D(133,118,134,150) -3.5999 estimate D2E/DX2 ! ! D364 D(133,118,134,151) 116.4499 estimate D2E/DX2 ! ! D365 D(111,119,135,148) 1.7717 estimate D2E/DX2 ! ! D366 D(111,119,135,152) 179.9875 estimate D2E/DX2 ! ! D367 D(136,119,135,148) -175.2998 estimate D2E/DX2 ! ! D368 D(136,119,135,152) 2.916 estimate D2E/DX2 ! ! D369 D(111,119,136,153) 68.5697 estimate D2E/DX2 ! ! D370 D(111,119,136,154) -170.7612 estimate D2E/DX2 ! ! D371 D(111,119,136,155) -52.1911 estimate D2E/DX2 ! ! D372 D(135,119,136,153) -114.4941 estimate D2E/DX2 ! ! D373 D(135,119,136,154) 6.175 estimate D2E/DX2 ! ! D374 D(135,119,136,155) 124.7451 estimate D2E/DX2 ! ! D375 D(112,121,137,156) -51.3553 estimate D2E/DX2 ! ! D376 D(112,121,137,157) 67.684 estimate D2E/DX2 ! ! D377 D(112,121,137,158) -172.1221 estimate D2E/DX2 ! ! D378 D(114,121,137,156) 129.0691 estimate D2E/DX2 ! ! D379 D(114,121,137,157) -111.8916 estimate D2E/DX2 ! ! D380 D(114,121,137,158) 8.3023 estimate D2E/DX2 ! ! D381 D(116,129,139,131) -1.7401 estimate D2E/DX2 ! ! D382 D(116,129,139,159) 176.1105 estimate D2E/DX2 ! ! D383 D(138,129,139,131) -179.5428 estimate D2E/DX2 ! ! D384 D(138,129,139,159) -1.6922 estimate D2E/DX2 ! ! D385 D(117,131,139,129) -0.1374 estimate D2E/DX2 ! ! D386 D(117,131,139,159) -177.9784 estimate D2E/DX2 ! ! D387 D(143,131,139,129) -178.9003 estimate D2E/DX2 ! ! D388 D(143,131,139,159) 3.2586 estimate D2E/DX2 ! ! D389 D(118,133,148,135) -0.3201 estimate D2E/DX2 ! ! D390 D(118,133,148,160) -178.889 estimate D2E/DX2 ! ! D391 D(147,133,148,135) -179.0655 estimate D2E/DX2 ! ! D392 D(147,133,148,160) 2.3656 estimate D2E/DX2 ! ! D393 D(119,135,148,133) -1.5311 estimate D2E/DX2 ! ! D394 D(119,135,148,160) 177.0428 estimate D2E/DX2 ! ! D395 D(152,135,148,133) -179.7296 estimate D2E/DX2 ! ! D396 D(152,135,148,160) -1.1557 estimate D2E/DX2 ! ! D397 D(129,139,159,161) -82.0727 estimate D2E/DX2 ! ! D398 D(129,139,159,162) 37.024 estimate D2E/DX2 ! ! D399 D(129,139,159,163) 158.4247 estimate D2E/DX2 ! ! D400 D(131,139,159,161) 95.6981 estimate D2E/DX2 ! ! D401 D(131,139,159,162) -145.2052 estimate D2E/DX2 ! ! D402 D(131,139,159,163) -23.8045 estimate D2E/DX2 ! ! D403 D(133,148,160,164) 99.7578 estimate D2E/DX2 ! ! D404 D(133,148,160,165) -141.1431 estimate D2E/DX2 ! ! D405 D(133,148,160,166) -19.9854 estimate D2E/DX2 ! ! D406 D(135,148,160,164) -78.7581 estimate D2E/DX2 ! ! D407 D(135,148,160,165) 40.341 estimate D2E/DX2 ! ! D408 D(135,148,160,166) 161.4987 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 904 maximum allowed number of steps= 996. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 08:54:48 2016, MaxMem= 2147483648 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 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 15 0 -0.497767 0.159339 1.700133 2 15 0 3.414908 0.741060 1.252244 3 14 0 1.693129 -0.754642 1.121985 4 6 0 -1.179741 1.723445 2.468514 5 6 0 -2.505547 1.719173 2.994606 6 6 0 -3.042334 2.924175 3.487048 7 1 0 -4.063157 2.913304 3.875966 8 6 0 -2.327869 4.128179 3.479746 9 6 0 -1.023481 4.109202 2.965238 10 1 0 -0.438145 5.031355 2.948180 11 6 0 -0.438366 2.937272 2.460514 12 6 0 -3.398954 0.497357 3.046202 13 1 0 -3.110572 -0.179558 3.862626 14 1 0 -4.442957 0.799818 3.197128 15 1 0 -3.358426 -0.078464 2.114477 16 6 0 -2.954860 5.414972 3.971887 17 1 0 -3.378976 5.990810 3.131977 18 1 0 -3.770862 5.215595 4.681647 19 1 0 -2.210635 6.057715 4.465445 20 6 0 0.968035 3.009847 1.926762 21 1 0 1.021468 2.585754 0.918920 22 1 0 1.328653 4.045852 1.883736 23 1 0 1.660666 2.433027 2.558201 24 6 0 -0.859191 -1.141403 3.000988 25 6 0 -1.687771 -2.270747 2.790182 26 6 0 -1.822845 -3.223189 3.819717 27 1 0 -2.461885 -4.092068 3.642972 28 6 0 -1.170181 -3.091710 5.049326 29 6 0 -0.349618 -1.966566 5.240200 30 1 0 0.177827 -1.843962 6.189496 31 6 0 -0.171122 -0.993526 4.245844 32 6 0 -2.476604 -2.517280 1.525189 33 1 0 -2.102709 -1.941214 0.674802 34 1 0 -2.443548 -3.581089 1.251711 35 1 0 -3.532762 -2.243396 1.663011 36 6 0 -1.320859 -4.131992 6.139097 37 1 0 -0.362418 -4.639458 6.336184 38 1 0 -1.642287 -3.671029 7.086558 39 1 0 -2.059474 -4.896857 5.860095 40 6 0 0.757041 0.168580 4.543946 41 1 0 0.221790 1.129252 4.531894 42 1 0 1.221261 0.042162 5.531796 43 1 0 1.567009 0.242210 3.798918 44 6 0 3.951148 2.415283 0.616700 45 6 0 3.340470 3.154262 -0.427050 46 6 0 3.802477 4.450633 -0.725848 47 1 0 3.318589 5.003473 -1.535830 48 6 0 4.869516 5.038953 -0.038584 49 6 0 5.485578 4.287925 0.976935 50 1 0 6.329548 4.718304 1.522454 51 6 0 5.046891 3.001645 1.326590 52 6 0 2.239677 2.607347 -1.303563 53 1 0 1.373404 3.286861 -1.314783 54 1 0 2.592682 2.503800 -2.341026 55 1 0 1.890601 1.623518 -0.975375 56 6 0 5.337997 6.442616 -0.360088 57 1 0 4.969409 7.165229 0.387584 58 1 0 6.437034 6.506902 -0.357445 59 1 0 4.973716 6.768472 -1.345250 60 6 0 5.774253 2.281577 2.447340 61 1 0 6.242493 1.350393 2.093423 62 1 0 6.557624 2.924993 2.872901 63 1 0 5.077107 1.996144 3.251019 64 6 0 4.779523 -0.431737 0.754319 65 6 0 5.214507 -1.398127 1.712321 66 6 0 6.196793 -2.337232 1.351317 67 1 0 6.513172 -3.074925 2.093113 68 6 0 6.788213 -2.346770 0.080202 69 6 0 6.386517 -1.362750 -0.834530 70 1 0 6.847353 -1.335879 -1.825429 71 6 0 5.398276 -0.409791 -0.530881 72 6 0 4.668460 -1.451945 3.127532 73 1 0 3.622578 -1.795179 3.142358 74 1 0 5.268805 -2.137159 3.744148 75 1 0 4.676169 -0.452732 3.588532 76 6 0 7.809843 -3.397763 -0.300027 77 1 0 8.378453 -3.738585 0.578076 78 1 0 7.320591 -4.285045 -0.737537 79 1 0 8.520263 -3.013535 -1.047175 80 6 0 5.046387 0.599444 -1.601240 81 1 0 5.409222 1.603378 -1.339778 82 1 0 5.490498 0.304764 -2.560659 83 1 0 3.961228 0.668922 -1.740884 84 1 0 -5.271640 6.312946 -3.433429 85 6 0 -5.380958 5.418548 -4.064471 86 6 0 -4.789040 4.197703 -3.392368 87 1 0 -4.877607 5.627466 -5.023879 88 1 0 -6.450092 5.274907 -4.282513 89 6 0 -3.793734 4.315906 -2.414972 90 6 0 -5.205937 2.904866 -3.738830 91 6 0 -3.209292 3.201778 -1.781111 92 1 0 -3.465953 5.314198 -2.113720 93 1 0 -5.987586 2.778833 -4.492297 94 6 0 -4.645751 1.757440 -3.154599 95 6 0 -3.629289 1.889333 -2.152570 96 6 0 -2.179217 3.508167 -0.713123 97 6 0 -5.171069 0.410770 -3.619676 98 15 0 -2.982904 0.258797 -1.526323 99 1 0 -1.153829 3.317387 -1.065431 100 1 0 -2.242542 4.564584 -0.413831 101 1 0 -2.308787 2.899913 0.191518 102 1 0 -5.705478 -0.117105 -2.815581 103 1 0 -5.860505 0.539516 -4.466401 104 1 0 -4.346595 -0.249493 -3.933206 105 14 0 -0.934963 0.522072 -0.524398 106 6 0 -4.394899 -0.476473 -0.563877 107 15 0 0.503243 -1.223570 -1.051960 108 6 0 -4.670039 -1.864707 -0.764448 109 6 0 -5.254827 0.274729 0.289000 110 6 0 1.660094 -0.898051 -2.473182 111 6 0 -0.096227 -2.980606 -1.383272 112 6 0 -5.752029 -2.463366 -0.100792 113 6 0 -3.816012 -2.735580 -1.658885 114 6 0 -6.327641 -0.374478 0.930012 115 6 0 -5.072311 1.750116 0.562943 116 6 0 2.810581 -1.744275 -2.559302 117 6 0 1.465955 0.111266 -3.462684 118 6 0 0.024075 -4.037554 -0.431822 119 6 0 -0.704457 -3.265063 -2.646782 120 1 0 -5.940600 -3.527560 -0.263840 121 6 0 -6.592739 -1.738785 0.758789 122 1 0 -2.804717 -2.861274 -1.251593 123 1 0 -4.257119 -3.736896 -1.765799 124 1 0 -3.696517 -2.291228 -2.657544 125 1 0 -6.970861 0.212631 1.590351 126 1 0 -5.383280 2.364262 -0.293743 127 1 0 -5.663547 2.052272 1.438884 128 1 0 -4.022724 1.990078 0.764496 129 6 0 3.716484 -1.567419 -3.616526 130 6 0 3.128195 -2.836284 -1.557144 131 6 0 2.431301 0.262297 -4.477290 132 6 0 0.264272 1.032249 -3.532527 133 6 0 -0.485961 -5.311725 -0.748730 134 6 0 0.712797 -3.905118 0.907555 135 6 0 -1.160997 -4.566027 -2.918894 136 6 0 -0.957037 -2.220966 -3.711593 137 6 0 -7.738261 -2.417660 1.479432 138 1 0 4.590532 -2.220100 -3.664284 139 6 0 3.559150 -0.560543 -4.576974 140 1 0 2.392889 -3.652076 -1.601779 141 1 0 4.126919 -3.248079 -1.749021 142 1 0 3.136621 -2.448532 -0.527945 143 1 0 2.277165 1.043331 -5.225533 144 1 0 0.276049 1.785814 -2.733790 145 1 0 0.250037 1.562103 -4.495736 146 1 0 -0.682246 0.486457 -3.438567 147 1 0 -0.393682 -6.105060 -0.003534 148 6 0 -1.078643 -5.603296 -1.982226 149 1 0 0.273927 -3.123246 1.536754 150 1 0 0.646302 -4.849786 1.465592 151 1 0 1.775300 -3.652966 0.786766 152 1 0 -1.622137 -4.759380 -3.890169 153 1 0 -0.025425 -1.847220 -4.155604 154 1 0 -1.576503 -2.642147 -4.515685 155 1 0 -1.502524 -1.368066 -3.282335 156 1 0 -8.368122 -2.987175 0.777742 157 1 0 -7.366114 -3.132940 2.231646 158 1 0 -8.374320 -1.685099 1.996741 159 6 0 4.600068 -0.342408 -5.652715 160 6 0 -1.639827 -6.975901 -2.283814 161 1 0 5.436234 0.264734 -5.265514 162 1 0 5.023213 -1.297124 -5.999238 163 1 0 4.178473 0.189030 -6.518204 164 1 0 -2.735353 -6.988458 -2.155644 165 1 0 -1.431229 -7.272437 -3.322886 166 1 0 -1.217201 -7.736759 -1.611912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0303713 0.0218427 0.0204829 Leave Link 202 at Wed May 11 08:54:48 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16827.9453107329 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= 166 NActive= 166 NUniq= 166 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= -0.4546661600 Hartrees. Nuclear repulsion after empirical dispersion term = 16827.4906445728 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 08:54:48 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.49D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.53D-07 NDBF= 10330 NBFD= 10330 NRank= 10221 NBFDU= 10221 S*AI*S= 17.3081835225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1888 1892 1897 1902 1903 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 09:10:25 2016, MaxMem= 2147483648 cpu: 7459.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 09:10:26 2016, MaxMem= 2147483648 cpu: 8.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.15396784616 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed May 11 09:11:13 2016, MaxMem= 2147483648 cpu: 370.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4737.66146755954 DIIS: error= 1.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4737.66146755954 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D+00 BMatP= 2.16D+00 IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 GapD= 0.240 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.42D-03 MaxDP=7.99D-01 OVMax= 6.76D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.21D-03 CP: 9.84D-01 E= -4735.81263407686 Delta-E= 1.848833482683 Rises=F Damp=T DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4737.66146755954 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D+00 BMatP= 2.16D+00 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 Coeff-Com: 0.421D+00 0.579D+00 Coeff-En: 0.695D+00 0.305D+00 Coeff: 0.463D+00 0.537D+00 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.20D-03 MaxDP=5.32D-01 DE= 1.85D+00 OVMax= 9.90D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.98D-03 CP: 9.23D-01 2.32D-01 E= -4721.74253717186 Delta-E= 14.070096905001 Rises=F Damp=F DIIS: error= 4.20D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4737.66146755954 IErMin= 1 ErrMin= 1.52D-02 ErrMax= 4.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D+01 BMatP= 1.41D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 11 forward-backward iterations Coeff-En: 0.585D+00 0.357D+00 0.585D-01 Coeff: 0.585D+00 0.357D+00 0.585D-01 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.88D-03 MaxDP=3.83D-01 DE= 1.41D+01 OVMax= 9.44D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 6.93D-04 CP: 9.66D-01 4.08D-01 1.30D-01 E= -4739.11622285580 Delta-E= -17.373685683939 Rises=F Damp=F DIIS: error= 9.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.11622285580 IErMin= 4 ErrMin= 9.68D-03 ErrMax= 9.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-01 BMatP= 1.41D+00 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.68D-02 Coeff-Com: 0.342D+00 0.894D-01-0.195D-01 0.588D+00 Coeff-En: 0.257D+00 0.000D+00 0.000D+00 0.743D+00 Coeff: 0.334D+00 0.807D-01-0.176D-01 0.603D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=4.62D-02 DE=-1.74D+01 OVMax= 1.09D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 2.10D-04 CP: 9.79D-01 2.54D-01 5.55D-02 5.65D-01 E= -4739.85763435577 Delta-E= -0.741411499970 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.85763435577 IErMin= 5 ErrMin= 1.63D-03 ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-02 BMatP= 7.07D-01 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.857D-01 0.155D-01-0.386D-02 0.243D+00 0.659D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.844D-01 0.152D-01-0.380D-02 0.239D+00 0.665D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=2.96D-02 DE=-7.41D-01 OVMax= 7.25D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.78D-01 2.68D-01 6.49D-02 6.21D-01 4.93D-01 E= -4739.85110589265 Delta-E= 0.006528463113 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.85763435577 IErMin= 5 ErrMin= 1.63D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-02 BMatP= 3.30D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.265D-01 0.830D-02-0.146D-02 0.121D+00 0.535D+00 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.533D+00 0.467D+00 Coeff: 0.260D-01 0.816D-02-0.143D-02 0.119D+00 0.535D+00 0.313D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.90D-02 DE= 6.53D-03 OVMax= 5.66D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 4.79D-05 CP: 9.78D-01 2.72D-01 6.23D-02 6.13D-01 6.98D-01 CP: 3.39D-01 E= -4739.89305467939 Delta-E= -0.041948786740 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89305467939 IErMin= 7 ErrMin= 5.96D-04 ErrMax= 5.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 3.30D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: 0.664D-02 0.534D-02-0.113D-03 0.504D-01 0.291D+00 0.220D+00 Coeff-Com: 0.427D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.411D-01 Coeff-En: 0.959D+00 Coeff: 0.660D-02 0.531D-02-0.112D-03 0.501D-01 0.289D+00 0.219D+00 Coeff: 0.430D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=4.79D-03 DE=-4.19D-02 OVMax= 1.49D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 1.81D-05 CP: 9.78D-01 2.71D-01 6.26D-02 6.15D-01 7.01D-01 CP: 4.23D-01 4.76D-01 E= -4739.89504729698 Delta-E= -0.001992617585 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89504729698 IErMin= 8 ErrMin= 3.76D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-04 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: 0.558D-03 0.223D-02 0.151D-03 0.172D-01 0.128D+00 0.112D+00 Coeff-Com: 0.335D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.243D+00 0.757D+00 Coeff: 0.556D-03 0.222D-02 0.150D-03 0.171D-01 0.128D+00 0.111D+00 Coeff: 0.335D+00 0.406D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.51D-03 DE=-1.99D-03 OVMax= 5.71D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 7.32D-06 CP: 9.78D-01 2.71D-01 6.27D-02 6.15D-01 7.09D-01 CP: 4.07D-01 5.98D-01 4.93D-01 E= -4739.89558770114 Delta-E= -0.000540404166 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89558770114 IErMin= 9 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-05 BMatP= 5.58D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.338D-04 0.794D-03-0.164D-03 0.769D-02 0.631D-01 0.584D-01 Coeff-Com: 0.202D+00 0.311D+00 0.357D+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 0.158D+00 0.842D+00 Coeff: -0.337D-04 0.792D-03-0.164D-03 0.768D-02 0.630D-01 0.583D-01 Coeff: 0.202D+00 0.310D+00 0.358D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=9.26D-04 DE=-5.40D-04 OVMax= 2.60D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -4739.89623267907 Delta-E= -0.000644977928 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89623267907 IErMin= 1 ErrMin= 4.26D-05 ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=9.26D-04 DE=-6.45D-04 OVMax= 3.33D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -4739.89613934586 Delta-E= 0.000093333216 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89623267907 IErMin= 1 ErrMin= 4.26D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.44D-05 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: 0.708D+00 0.292D+00 Coeff-En: 0.788D+00 0.212D+00 Coeff: 0.751D+00 0.249D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=8.60D-04 DE= 9.33D-05 OVMax= 2.82D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 1.00D+00 9.45D-01 E= -4739.89626086274 Delta-E= -0.000121516889 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89626086274 IErMin= 3 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.125D+00 0.758D+00 Coeff: 0.117D+00 0.125D+00 0.758D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.75D-04 DE=-1.22D-04 OVMax= 1.18D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.59D-01 8.48D-01 E= -4739.89625685967 Delta-E= 0.000004003079 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89626086274 IErMin= 3 ErrMin= 2.44D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-02 0.636D-01 0.617D+00 0.314D+00 Coeff: 0.492D-02 0.636D-01 0.617D+00 0.314D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.69D-04 DE= 4.00D-06 OVMax= 7.37D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 1.00D+00 9.66D-01 9.09D-01 3.56D-01 E= -4739.89626384464 Delta-E= -0.000006984974 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89626384464 IErMin= 5 ErrMin= 8.16D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.365D-01 0.391D+00 0.228D+00 0.350D+00 Coeff: -0.642D-02 0.365D-01 0.391D+00 0.228D+00 0.350D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=4.75D-05 DE=-6.98D-06 OVMax= 1.38D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 9.66D-01 9.04D-01 4.04D-01 5.87D-01 E= -4739.89626424099 Delta-E= -0.000000396354 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89626424099 IErMin= 6 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.169D-01 0.188D+00 0.113D+00 0.243D+00 0.443D+00 Coeff: -0.460D-02 0.169D-01 0.188D+00 0.113D+00 0.243D+00 0.443D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.46D-05 DE=-3.96D-07 OVMax= 4.46D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 7.59D-08 CP: 1.00D+00 9.67D-01 9.06D-01 3.90D-01 5.95D-01 CP: 6.33D-01 E= -4739.89626427354 Delta-E= -0.000000032542 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89626427354 IErMin= 7 ErrMin= 7.57D-07 ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.722D-02 0.825D-01 0.496D-01 0.124D+00 0.301D+00 Coeff-Com: 0.438D+00 Coeff: -0.232D-02 0.722D-02 0.825D-01 0.496D-01 0.124D+00 0.301D+00 Coeff: 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=5.14D-06 DE=-3.25D-08 OVMax= 1.46D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 9.67D-01 9.06D-01 3.89D-01 5.88D-01 CP: 6.85D-01 7.23D-01 E= -4739.89626427596 Delta-E= -0.000000002423 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89626427596 IErMin= 8 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.212D-02 0.253D-01 0.150D-01 0.440D-01 0.134D+00 Coeff-Com: 0.332D+00 0.449D+00 Coeff: -0.851D-03 0.212D-02 0.253D-01 0.150D-01 0.440D-01 0.134D+00 Coeff: 0.332D+00 0.449D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=3.04D-06 DE=-2.42D-09 OVMax= 7.02D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 9.67D-01 9.06D-01 3.89D-01 5.93D-01 CP: 6.77D-01 7.31D-01 6.23D-01 E= -4739.89626427728 Delta-E= -0.000000001317 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89626427728 IErMin= 9 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 8.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-03 0.717D-03 0.900D-02 0.528D-02 0.176D-01 0.623D-01 Coeff-Com: 0.195D+00 0.342D+00 0.369D+00 Coeff: -0.353D-03 0.717D-03 0.900D-02 0.528D-02 0.176D-01 0.623D-01 Coeff: 0.195D+00 0.342D+00 0.369D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.34D-06 DE=-1.32D-09 OVMax= 3.51D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 5.06D-09 CP: 1.00D+00 9.67D-01 9.06D-01 3.90D-01 5.92D-01 CP: 6.77D-01 7.54D-01 6.56D-01 5.85D-01 E= -4739.89626427745 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89626427745 IErMin=10 ErrMin= 6.72D-08 ErrMax= 6.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.199D-03 0.277D-02 0.165D-02 0.635D-02 0.263D-01 Coeff-Com: 0.955D-01 0.188D+00 0.280D+00 0.399D+00 Coeff: -0.132D-03 0.199D-03 0.277D-02 0.165D-02 0.635D-02 0.263D-01 Coeff: 0.955D-01 0.188D+00 0.280D+00 0.399D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=3.88D-07 DE=-1.75D-10 OVMax= 1.53D-06 SCF Done: E(RB97D) = -4739.89626428 A.U. after 19 cycles NFock= 19 Conv=0.31D-08 -V/T= 2.0034 KE= 4.723982600859D+03 PE=-4.477481663693D+04 EE= 1.848344712722D+04 Leave Link 502 at Wed May 11 09:33:11 2016, MaxMem= 2147483648 cpu: 10410.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.28407 -76.28168 -76.24265 -76.23936 -65.36596 Alpha occ. eigenvalues -- -65.36073 -9.91593 -9.91508 -9.91479 -9.91451 Alpha occ. eigenvalues -- -9.91409 -9.91400 -9.91379 -9.91288 -9.91283 Alpha occ. eigenvalues -- -9.91074 -9.91033 -9.91022 -9.90883 -9.90801 Alpha occ. eigenvalues -- -9.90792 -9.90771 -9.90524 -9.90451 -9.90360 Alpha occ. eigenvalues -- -9.90355 -9.90321 -9.90296 -9.90287 -9.90274 Alpha occ. eigenvalues -- -9.90101 -9.90081 -9.89978 -9.89965 -9.89964 Alpha occ. eigenvalues -- -9.89939 -9.89936 -9.89869 -9.89850 -9.89816 Alpha occ. eigenvalues -- -9.89792 -9.89776 -9.89517 -9.89294 -9.89284 Alpha occ. eigenvalues -- -9.89250 -9.89232 -9.89213 -9.89195 -9.89182 Alpha occ. eigenvalues -- -9.89159 -9.89127 -9.89112 -9.89089 -9.88686 Alpha occ. eigenvalues -- -9.88655 -9.88628 -9.88611 -9.88386 -9.88381 Alpha occ. eigenvalues -- -9.88377 -9.88360 -9.88355 -9.88344 -9.88297 Alpha occ. eigenvalues -- -9.88257 -9.88227 -9.88227 -9.88223 -9.88210 Alpha occ. eigenvalues -- -9.88156 -9.88132 -9.88022 -9.87980 -9.87970 Alpha occ. eigenvalues -- -9.87906 -9.87826 -9.87224 -6.35508 -6.35309 Alpha occ. eigenvalues -- -6.31630 -6.31263 -5.07090 -5.06799 -4.57903 Alpha occ. eigenvalues -- -4.57760 -4.57709 -4.57682 -4.57567 -4.57457 Alpha occ. eigenvalues -- -4.54083 -4.53992 -4.53729 -4.53596 -4.53544 Alpha occ. eigenvalues -- -4.53208 -3.48758 -3.48689 -3.48454 -3.48419 Alpha occ. eigenvalues -- -3.48378 -3.48115 -0.78473 -0.78401 -0.78008 Alpha occ. eigenvalues -- -0.77914 -0.77585 -0.77305 -0.77068 -0.76860 Alpha occ. eigenvalues -- -0.71553 -0.71448 -0.70932 -0.70798 -0.70629 Alpha occ. eigenvalues -- -0.70590 -0.70505 -0.70442 -0.70384 -0.70340 Alpha occ. eigenvalues -- -0.70000 -0.69874 -0.69764 -0.69637 -0.69555 Alpha occ. eigenvalues -- -0.69320 -0.63908 -0.63441 -0.63092 -0.62931 Alpha occ. eigenvalues -- -0.62862 -0.62795 -0.62648 -0.62421 -0.62274 Alpha occ. eigenvalues -- -0.62153 -0.62118 -0.61782 -0.61320 -0.61278 Alpha occ. eigenvalues -- -0.60863 -0.60738 -0.60575 -0.60542 -0.60438 Alpha occ. eigenvalues -- -0.60248 -0.60170 -0.60006 -0.59914 -0.59622 Alpha occ. eigenvalues -- -0.57047 -0.55056 -0.54097 -0.53752 -0.51418 Alpha occ. eigenvalues -- -0.51383 -0.51293 -0.51192 -0.50909 -0.50814 Alpha occ. eigenvalues -- -0.50640 -0.50470 -0.50433 -0.50210 -0.50142 Alpha occ. eigenvalues -- -0.50100 -0.49904 -0.48859 -0.48260 -0.47947 Alpha occ. eigenvalues -- -0.44567 -0.43782 -0.43440 -0.43379 -0.42929 Alpha occ. eigenvalues -- -0.42714 -0.42580 -0.42498 -0.42354 -0.42169 Alpha occ. eigenvalues -- -0.42110 -0.41910 -0.41574 -0.41013 -0.40826 Alpha occ. eigenvalues -- -0.40241 -0.39089 -0.38824 -0.38625 -0.38473 Alpha occ. eigenvalues -- -0.38308 -0.38146 -0.37959 -0.37923 -0.37823 Alpha occ. eigenvalues -- -0.37641 -0.37507 -0.37363 -0.37310 -0.37078 Alpha occ. eigenvalues -- -0.36980 -0.36934 -0.36906 -0.36806 -0.36768 Alpha occ. eigenvalues -- -0.36637 -0.36557 -0.36392 -0.36285 -0.36184 Alpha occ. eigenvalues -- -0.36096 -0.36087 -0.35895 -0.35862 -0.35767 Alpha occ. eigenvalues -- -0.35602 -0.35518 -0.35449 -0.35329 -0.35215 Alpha occ. eigenvalues -- -0.35124 -0.35032 -0.34965 -0.34876 -0.34834 Alpha occ. eigenvalues -- -0.34700 -0.34672 -0.34622 -0.34565 -0.34513 Alpha occ. eigenvalues -- -0.34489 -0.34468 -0.34414 -0.34364 -0.34309 Alpha occ. eigenvalues -- -0.34236 -0.34164 -0.34095 -0.34079 -0.33968 Alpha occ. eigenvalues -- -0.33826 -0.33772 -0.33736 -0.33601 -0.33192 Alpha occ. eigenvalues -- -0.33053 -0.32483 -0.32372 -0.31931 -0.31761 Alpha occ. eigenvalues -- -0.31610 -0.31522 -0.31441 -0.31361 -0.31247 Alpha occ. eigenvalues -- -0.31057 -0.30804 -0.30610 -0.30364 -0.30069 Alpha occ. eigenvalues -- -0.29757 -0.29738 -0.29558 -0.29358 -0.29333 Alpha occ. eigenvalues -- -0.29219 -0.29060 -0.28872 -0.28725 -0.28658 Alpha occ. eigenvalues -- -0.28561 -0.28483 -0.28371 -0.28147 -0.28056 Alpha occ. eigenvalues -- -0.27963 -0.27835 -0.27613 -0.27453 -0.26884 Alpha occ. eigenvalues -- -0.26406 -0.26299 -0.24885 -0.24006 -0.21594 Alpha occ. eigenvalues -- -0.21462 -0.21093 -0.21034 -0.20871 -0.20854 Alpha occ. eigenvalues -- -0.20660 -0.20612 -0.20478 -0.20401 -0.19966 Alpha occ. eigenvalues -- -0.19850 -0.19816 -0.19682 -0.19553 -0.19187 Alpha occ. eigenvalues -- -0.17302 -0.15706 -0.15349 -0.14274 Alpha virt. eigenvalues -- -0.05808 -0.05625 -0.05228 -0.04528 -0.04382 Alpha virt. eigenvalues -- -0.04099 -0.03913 -0.03584 -0.03351 -0.03247 Alpha virt. eigenvalues -- -0.02974 -0.02609 -0.02575 -0.02433 -0.02335 Alpha virt. eigenvalues -- -0.02062 -0.01787 -0.01620 -0.01069 -0.00256 Alpha virt. eigenvalues -- 0.00680 0.00882 0.02060 0.02275 0.02735 Alpha virt. eigenvalues -- 0.02881 0.03216 0.03478 0.03810 0.03947 Alpha virt. eigenvalues -- 0.04082 0.04177 0.04438 0.04581 0.04740 Alpha virt. eigenvalues -- 0.05142 0.05280 0.05420 0.05577 0.05746 Alpha virt. eigenvalues -- 0.05818 0.06034 0.06145 0.06422 0.06483 Alpha virt. eigenvalues -- 0.06710 0.06862 0.06930 0.07153 0.07194 Alpha virt. eigenvalues -- 0.07370 0.07398 0.07494 0.07805 0.07914 Alpha virt. eigenvalues -- 0.07976 0.08033 0.08190 0.08299 0.08463 Alpha virt. eigenvalues -- 0.08594 0.08803 0.08861 0.08945 0.09202 Alpha virt. eigenvalues -- 0.09358 0.09520 0.09745 0.09949 0.10015 Alpha virt. eigenvalues -- 0.10200 0.10299 0.10465 0.10582 0.10723 Alpha virt. eigenvalues -- 0.10849 0.10989 0.11142 0.11269 0.11385 Alpha virt. eigenvalues -- 0.11473 0.11526 0.11660 0.11759 0.12119 Alpha virt. eigenvalues -- 0.12214 0.12261 0.12473 0.12580 0.12688 Alpha virt. eigenvalues -- 0.13010 0.13033 0.13140 0.13165 0.13357 Alpha virt. eigenvalues -- 0.13418 0.13589 0.13630 0.13783 0.14010 Alpha virt. eigenvalues -- 0.14085 0.14150 0.14229 0.14556 0.14606 Alpha virt. eigenvalues -- 0.14786 0.14955 0.15120 0.15346 0.15567 Alpha virt. eigenvalues -- 0.15685 0.15735 0.15917 0.16093 0.16372 Alpha virt. eigenvalues -- 0.16676 0.16731 0.16870 0.17030 0.17554 Alpha virt. eigenvalues -- 0.17561 0.17944 0.18085 0.18167 0.18248 Alpha virt. eigenvalues -- 0.18396 0.18550 0.18566 0.18762 0.18987 Alpha virt. eigenvalues -- 0.19087 0.19147 0.19430 0.19692 0.19789 Alpha virt. eigenvalues -- 0.19895 0.20135 0.20285 0.20415 0.20611 Alpha virt. eigenvalues -- 0.20808 0.21078 0.21137 0.21302 0.21418 Alpha virt. eigenvalues -- 0.21539 0.21871 0.22028 0.22176 0.22301 Alpha virt. eigenvalues -- 0.22830 0.23076 0.23098 0.23256 0.23592 Alpha virt. eigenvalues -- 0.23774 0.24027 0.24119 0.24279 0.24462 Alpha virt. eigenvalues -- 0.24588 0.24842 0.24926 0.25090 0.25319 Alpha virt. eigenvalues -- 0.25395 0.25615 0.25797 0.25980 0.26058 Alpha virt. eigenvalues -- 0.26137 0.26246 0.26364 0.26514 0.26647 Alpha virt. eigenvalues -- 0.26812 0.26879 0.27021 0.27162 0.27271 Alpha virt. eigenvalues -- 0.27465 0.27535 0.27724 0.27814 0.27855 Alpha virt. eigenvalues -- 0.27961 0.28219 0.28304 0.28399 0.28484 Alpha virt. eigenvalues -- 0.28730 0.28790 0.28933 0.29021 0.29089 Alpha virt. eigenvalues -- 0.29151 0.29344 0.29373 0.29667 0.29691 Alpha virt. eigenvalues -- 0.29796 0.29829 0.29886 0.30111 0.30205 Alpha virt. eigenvalues -- 0.30251 0.30398 0.30477 0.30511 0.30546 Alpha virt. eigenvalues -- 0.30753 0.30905 0.30940 0.31108 0.31141 Alpha virt. eigenvalues -- 0.31290 0.31508 0.31565 0.31672 0.31863 Alpha virt. eigenvalues -- 0.31917 0.31998 0.32149 0.32288 0.32493 Alpha virt. eigenvalues -- 0.32598 0.32776 0.32923 0.33080 0.33194 Alpha virt. eigenvalues -- 0.33389 0.33628 0.33725 0.33925 0.34076 Alpha virt. eigenvalues -- 0.34237 0.34665 0.34750 0.35007 0.35109 Alpha virt. eigenvalues -- 0.35206 0.35459 0.35536 0.35737 0.36097 Alpha virt. eigenvalues -- 0.36231 0.36453 0.36614 0.36772 0.36840 Alpha virt. eigenvalues -- 0.37136 0.37361 0.37569 0.37736 0.37967 Alpha virt. eigenvalues -- 0.38119 0.38209 0.38496 0.38708 0.38891 Alpha virt. eigenvalues -- 0.39096 0.39105 0.39314 0.39458 0.39569 Alpha virt. eigenvalues -- 0.39764 0.40015 0.40055 0.40159 0.40214 Alpha virt. eigenvalues -- 0.40418 0.40474 0.40536 0.40651 0.40854 Alpha virt. eigenvalues -- 0.40930 0.40988 0.41076 0.41284 0.41421 Alpha virt. eigenvalues -- 0.41742 0.41861 0.41950 0.42000 0.42095 Alpha virt. eigenvalues -- 0.42340 0.42491 0.42572 0.42727 0.42848 Alpha virt. eigenvalues -- 0.43196 0.43278 0.43383 0.43564 0.43667 Alpha virt. eigenvalues -- 0.43698 0.43909 0.44027 0.44405 0.44478 Alpha virt. eigenvalues -- 0.44622 0.44711 0.44992 0.45064 0.45166 Alpha virt. eigenvalues -- 0.45359 0.45460 0.45634 0.45669 0.45961 Alpha virt. eigenvalues -- 0.46147 0.46486 0.46567 0.46738 0.46836 Alpha virt. eigenvalues -- 0.46849 0.46926 0.47075 0.47513 0.47582 Alpha virt. eigenvalues -- 0.47754 0.48032 0.48059 0.48209 0.48482 Alpha virt. eigenvalues -- 0.48580 0.48706 0.48815 0.49013 0.49029 Alpha virt. eigenvalues -- 0.49136 0.49285 0.49436 0.49645 0.49789 Alpha virt. eigenvalues -- 0.49891 0.49939 0.50149 0.50205 0.50366 Alpha virt. eigenvalues -- 0.50447 0.50463 0.50572 0.50804 0.50838 Alpha virt. eigenvalues -- 0.50979 0.51099 0.51177 0.51287 0.51296 Alpha virt. eigenvalues -- 0.51406 0.51530 0.51792 0.51874 0.51960 Alpha virt. eigenvalues -- 0.52110 0.52119 0.52280 0.52408 0.52414 Alpha virt. eigenvalues -- 0.52538 0.52616 0.52684 0.52848 0.52985 Alpha virt. eigenvalues -- 0.53095 0.53273 0.53354 0.53446 0.53538 Alpha virt. eigenvalues -- 0.53659 0.53776 0.54047 0.54234 0.54310 Alpha virt. eigenvalues -- 0.54373 0.54575 0.54641 0.54709 0.54816 Alpha virt. eigenvalues -- 0.54849 0.55049 0.55083 0.55213 0.55416 Alpha virt. eigenvalues -- 0.55543 0.55678 0.55765 0.55856 0.55893 Alpha virt. eigenvalues -- 0.55949 0.56096 0.56151 0.56339 0.56421 Alpha virt. eigenvalues -- 0.56567 0.56697 0.56787 0.56912 0.56983 Alpha virt. eigenvalues -- 0.57037 0.57128 0.57297 0.57397 0.57566 Alpha virt. eigenvalues -- 0.57590 0.57671 0.57873 0.57927 0.58103 Alpha virt. eigenvalues -- 0.58271 0.58395 0.58609 0.58834 0.58944 Alpha virt. eigenvalues -- 0.59068 0.59183 0.59228 0.59399 0.59438 Alpha virt. eigenvalues -- 0.59567 0.59718 0.59940 0.60056 0.60164 Alpha virt. eigenvalues -- 0.60245 0.60413 0.60484 0.60725 0.60848 Alpha virt. eigenvalues -- 0.60942 0.61066 0.61181 0.61252 0.61463 Alpha virt. eigenvalues -- 0.61615 0.61690 0.61807 0.61965 0.62030 Alpha virt. eigenvalues -- 0.62194 0.62257 0.62410 0.62628 0.62737 Alpha virt. eigenvalues -- 0.62950 0.63042 0.63074 0.63239 0.63380 Alpha virt. eigenvalues -- 0.63615 0.63691 0.63785 0.64055 0.64221 Alpha virt. eigenvalues -- 0.64288 0.64308 0.64458 0.64653 0.64832 Alpha virt. eigenvalues -- 0.65112 0.65197 0.65435 0.65633 0.65722 Alpha virt. eigenvalues -- 0.65805 0.65966 0.66266 0.66395 0.66689 Alpha virt. eigenvalues -- 0.66747 0.66954 0.67055 0.67123 0.67391 Alpha virt. eigenvalues -- 0.67628 0.67788 0.67929 0.68077 0.68446 Alpha virt. eigenvalues -- 0.68557 0.68710 0.68930 0.68984 0.69015 Alpha virt. eigenvalues -- 0.69259 0.69369 0.69486 0.69684 0.69854 Alpha virt. eigenvalues -- 0.69994 0.70071 0.70092 0.70350 0.70505 Alpha virt. eigenvalues -- 0.70625 0.70904 0.71204 0.71317 0.71384 Alpha virt. eigenvalues -- 0.71510 0.71897 0.72028 0.72105 0.72266 Alpha virt. eigenvalues -- 0.72489 0.72562 0.72733 0.72973 0.73076 Alpha virt. eigenvalues -- 0.73307 0.73443 0.73575 0.73717 0.73813 Alpha virt. eigenvalues -- 0.74126 0.74348 0.74378 0.74427 0.74559 Alpha virt. eigenvalues -- 0.74710 0.74887 0.75128 0.75314 0.75407 Alpha virt. eigenvalues -- 0.75610 0.75661 0.75845 0.75971 0.76061 Alpha virt. eigenvalues -- 0.76299 0.76422 0.76630 0.76815 0.76868 Alpha virt. eigenvalues -- 0.77106 0.77199 0.77265 0.77588 0.77701 Alpha virt. eigenvalues -- 0.77798 0.78249 0.78378 0.78551 0.78669 Alpha virt. eigenvalues -- 0.78746 0.78796 0.78970 0.79164 0.79276 Alpha virt. eigenvalues -- 0.79462 0.79599 0.79841 0.80031 0.80148 Alpha virt. eigenvalues -- 0.80379 0.80616 0.80660 0.80956 0.81032 Alpha virt. eigenvalues -- 0.81171 0.81375 0.81471 0.81622 0.81908 Alpha virt. eigenvalues -- 0.82077 0.82267 0.82325 0.82496 0.82617 Alpha virt. eigenvalues -- 0.82833 0.82886 0.82961 0.83120 0.83368 Alpha virt. eigenvalues -- 0.83543 0.83880 0.84122 0.84256 0.84297 Alpha virt. eigenvalues -- 0.84473 0.84693 0.84745 0.85102 0.85204 Alpha virt. eigenvalues -- 0.85312 0.85379 0.85757 0.85984 0.86053 Alpha virt. eigenvalues -- 0.86285 0.86546 0.86729 0.86924 0.87168 Alpha virt. eigenvalues -- 0.87240 0.87450 0.87709 0.87838 0.87950 Alpha virt. eigenvalues -- 0.88170 0.88285 0.88353 0.88814 0.89097 Alpha virt. eigenvalues -- 0.89197 0.89435 0.89605 0.89754 0.89982 Alpha virt. eigenvalues -- 0.90138 0.90268 0.90347 0.90605 0.90733 Alpha virt. eigenvalues -- 0.90818 0.91160 0.91484 0.91649 0.91834 Alpha virt. eigenvalues -- 0.92113 0.92343 0.92446 0.92690 0.92771 Alpha virt. eigenvalues -- 0.92989 0.93309 0.93565 0.93669 0.93957 Alpha virt. eigenvalues -- 0.94066 0.94230 0.94374 0.94578 0.94794 Alpha virt. eigenvalues -- 0.94948 0.95242 0.95273 0.95439 0.95554 Alpha virt. eigenvalues -- 0.95871 0.95992 0.96032 0.96169 0.96223 Alpha virt. eigenvalues -- 0.96517 0.96720 0.96767 0.97102 0.97352 Alpha virt. eigenvalues -- 0.97417 0.97494 0.97531 0.97720 0.98027 Alpha virt. eigenvalues -- 0.98082 0.98208 0.98293 0.98497 0.98759 Alpha virt. eigenvalues -- 0.98815 0.98940 0.99222 0.99406 0.99492 Alpha virt. eigenvalues -- 0.99893 1.00032 1.00154 1.00288 1.00489 Alpha virt. eigenvalues -- 1.00676 1.00851 1.01109 1.01374 1.01412 Alpha virt. eigenvalues -- 1.01615 1.01702 1.01911 1.01976 1.02076 Alpha virt. eigenvalues -- 1.02524 1.02669 1.02786 1.02942 1.03086 Alpha virt. eigenvalues -- 1.03182 1.03469 1.03793 1.04101 1.04303 Alpha virt. eigenvalues -- 1.04601 1.04670 1.05101 1.05273 1.05299 Alpha virt. eigenvalues -- 1.05407 1.06006 1.06062 1.06254 1.06331 Alpha virt. eigenvalues -- 1.06566 1.06876 1.06926 1.07434 1.07573 Alpha virt. eigenvalues -- 1.07904 1.07999 1.08085 1.08328 1.08470 Alpha virt. eigenvalues -- 1.09063 1.09122 1.09322 1.09401 1.09727 Alpha virt. eigenvalues -- 1.09935 1.10270 1.10454 1.10628 1.10746 Alpha virt. eigenvalues -- 1.10960 1.11135 1.11417 1.11432 1.11795 Alpha virt. eigenvalues -- 1.11927 1.12097 1.12318 1.12482 1.12762 Alpha virt. eigenvalues -- 1.12786 1.13073 1.13559 1.13786 1.14115 Alpha virt. eigenvalues -- 1.14160 1.14305 1.14485 1.14832 1.14941 Alpha virt. eigenvalues -- 1.15071 1.15195 1.15522 1.15595 1.15729 Alpha virt. eigenvalues -- 1.15928 1.16041 1.16229 1.16323 1.16721 Alpha virt. eigenvalues -- 1.16763 1.16890 1.16917 1.17116 1.17321 Alpha virt. eigenvalues -- 1.17390 1.17563 1.17589 1.17784 1.17843 Alpha virt. eigenvalues -- 1.18100 1.18184 1.18420 1.18747 1.18815 Alpha virt. eigenvalues -- 1.18896 1.19041 1.19130 1.19449 1.19540 Alpha virt. eigenvalues -- 1.19611 1.19701 1.19974 1.20116 1.20176 Alpha virt. eigenvalues -- 1.20324 1.20403 1.20651 1.21017 1.21087 Alpha virt. eigenvalues -- 1.21345 1.21516 1.21583 1.21711 1.22036 Alpha virt. eigenvalues -- 1.22111 1.22194 1.22411 1.22505 1.22630 Alpha virt. eigenvalues -- 1.23018 1.23122 1.23460 1.23565 1.23771 Alpha virt. eigenvalues -- 1.23847 1.24094 1.24306 1.24338 1.24559 Alpha virt. eigenvalues -- 1.24631 1.25034 1.25467 1.25806 1.25839 Alpha virt. eigenvalues -- 1.26002 1.26236 1.26382 1.26550 1.26695 Alpha virt. eigenvalues -- 1.27047 1.27152 1.27376 1.27483 1.27810 Alpha virt. eigenvalues -- 1.28129 1.28217 1.28316 1.28670 1.28949 Alpha virt. eigenvalues -- 1.29016 1.29346 1.29355 1.29575 1.29664 Alpha virt. eigenvalues -- 1.29963 1.30096 1.30273 1.30309 1.30542 Alpha virt. eigenvalues -- 1.30605 1.30702 1.31074 1.31276 1.31523 Alpha virt. eigenvalues -- 1.31844 1.32039 1.32162 1.32422 1.32469 Alpha virt. eigenvalues -- 1.32665 1.32819 1.32900 1.33102 1.33580 Alpha virt. eigenvalues -- 1.33717 1.33910 1.34026 1.34276 1.34423 Alpha virt. eigenvalues -- 1.34493 1.34786 1.35025 1.35153 1.35383 Alpha virt. eigenvalues -- 1.35466 1.35819 1.36005 1.36181 1.36410 Alpha virt. eigenvalues -- 1.36733 1.37076 1.37201 1.37309 1.37427 Alpha virt. eigenvalues -- 1.37463 1.37978 1.38069 1.38175 1.38362 Alpha virt. eigenvalues -- 1.38542 1.38899 1.39019 1.39194 1.39513 Alpha virt. eigenvalues -- 1.39777 1.39873 1.40100 1.40119 1.40275 Alpha virt. eigenvalues -- 1.40611 1.40936 1.41203 1.41286 1.41370 Alpha virt. eigenvalues -- 1.41825 1.41839 1.42035 1.42271 1.42391 Alpha virt. eigenvalues -- 1.42643 1.42955 1.43006 1.43341 1.43684 Alpha virt. eigenvalues -- 1.43837 1.44118 1.44343 1.44492 1.44570 Alpha virt. eigenvalues -- 1.44787 1.44967 1.45799 1.45910 1.46269 Alpha virt. eigenvalues -- 1.46506 1.46578 1.47077 1.47395 1.47453 Alpha virt. eigenvalues -- 1.47898 1.48204 1.48809 1.48909 1.49039 Alpha virt. eigenvalues -- 1.49271 1.49450 1.49627 1.49889 1.50596 Alpha virt. eigenvalues -- 1.51180 1.51395 1.51936 1.52045 1.52595 Alpha virt. eigenvalues -- 1.53011 1.53223 1.53590 1.53834 1.54394 Alpha virt. eigenvalues -- 1.54962 1.55058 1.55236 1.55592 1.55905 Alpha virt. eigenvalues -- 1.56120 1.56999 1.57263 1.57691 1.58077 Alpha virt. eigenvalues -- 1.58146 1.58436 1.58450 1.59134 1.59774 Alpha virt. eigenvalues -- 1.59966 1.60082 1.60139 1.60408 1.60544 Alpha virt. eigenvalues -- 1.60933 1.61108 1.61176 1.61370 1.61536 Alpha virt. eigenvalues -- 1.61650 1.61850 1.61968 1.62442 1.62856 Alpha virt. eigenvalues -- 1.63070 1.63159 1.63781 1.63980 1.64107 Alpha virt. eigenvalues -- 1.64391 1.64614 1.64869 1.65687 1.65783 Alpha virt. eigenvalues -- 1.65936 1.66448 1.66647 1.66807 1.67270 Alpha virt. eigenvalues -- 1.67330 1.67843 1.68033 1.68277 1.68503 Alpha virt. eigenvalues -- 1.69033 1.69147 1.69501 1.69713 1.70059 Alpha virt. eigenvalues -- 1.70314 1.70413 1.70798 1.71001 1.71231 Alpha virt. eigenvalues -- 1.71434 1.71562 1.72005 1.72306 1.72934 Alpha virt. eigenvalues -- 1.73126 1.73351 1.73671 1.74048 1.74131 Alpha virt. eigenvalues -- 1.74365 1.74849 1.74989 1.75240 1.75365 Alpha virt. eigenvalues -- 1.75547 1.75889 1.76136 1.76282 1.76420 Alpha virt. eigenvalues -- 1.76571 1.76822 1.76970 1.77324 1.77473 Alpha virt. eigenvalues -- 1.77692 1.78162 1.78480 1.78689 1.78889 Alpha virt. eigenvalues -- 1.78926 1.79252 1.79584 1.79792 1.80046 Alpha virt. eigenvalues -- 1.80170 1.80499 1.80726 1.80828 1.81241 Alpha virt. eigenvalues -- 1.81713 1.81888 1.81976 1.82120 1.82343 Alpha virt. eigenvalues -- 1.82562 1.82977 1.82983 1.83189 1.83442 Alpha virt. eigenvalues -- 1.83889 1.83932 1.84250 1.84417 1.84662 Alpha virt. eigenvalues -- 1.84923 1.85107 1.85184 1.85496 1.85696 Alpha virt. eigenvalues -- 1.86076 1.86199 1.86355 1.86707 1.86851 Alpha virt. eigenvalues -- 1.87077 1.87405 1.87571 1.87848 1.87945 Alpha virt. eigenvalues -- 1.88076 1.88423 1.88547 1.88813 1.88907 Alpha virt. eigenvalues -- 1.89094 1.89332 1.89557 1.89579 1.89929 Alpha virt. eigenvalues -- 1.90141 1.90272 1.90663 1.90906 1.91155 Alpha virt. eigenvalues -- 1.91554 1.91731 1.92097 1.92383 1.92719 Alpha virt. eigenvalues -- 1.93069 1.93314 1.93677 1.94009 1.94072 Alpha virt. eigenvalues -- 1.94583 1.94843 1.95010 1.95208 1.95549 Alpha virt. eigenvalues -- 1.95939 1.96196 1.96350 1.96605 1.97469 Alpha virt. eigenvalues -- 1.97587 1.98336 1.98404 1.98555 1.98994 Alpha virt. eigenvalues -- 1.99249 1.99633 1.99720 2.00352 2.00450 Alpha virt. eigenvalues -- 2.00994 2.01178 2.01824 2.02110 2.02325 Alpha virt. eigenvalues -- 2.03009 2.03308 2.03627 2.04438 2.05339 Alpha virt. eigenvalues -- 2.05821 2.06263 2.06728 2.07247 2.07702 Alpha virt. eigenvalues -- 2.08582 2.08862 2.09124 2.09267 2.09690 Alpha virt. eigenvalues -- 2.10088 2.10398 2.10542 2.10709 2.10973 Alpha virt. eigenvalues -- 2.11374 2.11535 2.11686 2.12313 2.12762 Alpha virt. eigenvalues -- 2.12931 2.13102 2.13216 2.13359 2.13754 Alpha virt. eigenvalues -- 2.13882 2.14067 2.14185 2.14324 2.14425 Alpha virt. eigenvalues -- 2.14537 2.14690 2.14727 2.15004 2.15130 Alpha virt. eigenvalues -- 2.15468 2.15559 2.15696 2.15939 2.16279 Alpha virt. eigenvalues -- 2.16679 2.16968 2.17239 2.17924 2.18033 Alpha virt. eigenvalues -- 2.18372 2.18666 2.18787 2.19500 2.19676 Alpha virt. eigenvalues -- 2.19844 2.19975 2.20255 2.20312 2.20490 Alpha virt. eigenvalues -- 2.20740 2.21265 2.21650 2.21975 2.22148 Alpha virt. eigenvalues -- 2.22267 2.22675 2.22764 2.22983 2.23442 Alpha virt. eigenvalues -- 2.23693 2.23825 2.23954 2.24342 2.24660 Alpha virt. eigenvalues -- 2.24737 2.24816 2.25033 2.25183 2.25329 Alpha virt. eigenvalues -- 2.25567 2.26080 2.26258 2.26356 2.26493 Alpha virt. eigenvalues -- 2.26575 2.26983 2.27130 2.27264 2.27351 Alpha virt. eigenvalues -- 2.27497 2.27738 2.27919 2.27987 2.28458 Alpha virt. eigenvalues -- 2.28560 2.28645 2.28843 2.29002 2.29143 Alpha virt. eigenvalues -- 2.29585 2.29748 2.29886 2.29982 2.30183 Alpha virt. eigenvalues -- 2.30371 2.30513 2.30887 2.31157 2.31418 Alpha virt. eigenvalues -- 2.31650 2.31703 2.32046 2.32155 2.32502 Alpha virt. eigenvalues -- 2.33039 2.33114 2.33351 2.33687 2.34279 Alpha virt. eigenvalues -- 2.34599 2.34691 2.34912 2.35282 2.35802 Alpha virt. eigenvalues -- 2.36031 2.36096 2.36474 2.36579 2.36690 Alpha virt. eigenvalues -- 2.36935 2.37147 2.37392 2.37726 2.37881 Alpha virt. eigenvalues -- 2.37926 2.38215 2.38615 2.38714 2.38883 Alpha virt. eigenvalues -- 2.39117 2.39348 2.39739 2.40050 2.40370 Alpha virt. eigenvalues -- 2.40857 2.40892 2.41501 2.41746 2.42124 Alpha virt. eigenvalues -- 2.42462 2.42531 2.42738 2.43017 2.43541 Alpha virt. eigenvalues -- 2.43570 2.43994 2.44362 2.44932 2.45128 Alpha virt. eigenvalues -- 2.45416 2.45714 2.46029 2.46527 2.46761 Alpha virt. eigenvalues -- 2.47146 2.47865 2.48048 2.48290 2.48385 Alpha virt. eigenvalues -- 2.48619 2.48860 2.49087 2.49241 2.49484 Alpha virt. eigenvalues -- 2.49640 2.49802 2.50247 2.50330 2.50842 Alpha virt. eigenvalues -- 2.51247 2.51442 2.51551 2.51991 2.52320 Alpha virt. eigenvalues -- 2.52749 2.52947 2.53133 2.53464 2.53649 Alpha virt. eigenvalues -- 2.53796 2.54066 2.54161 2.54229 2.54397 Alpha virt. eigenvalues -- 2.54685 2.54952 2.55611 2.55699 2.55922 Alpha virt. eigenvalues -- 2.56162 2.56716 2.57201 2.57393 2.57593 Alpha virt. eigenvalues -- 2.58112 2.58550 2.58667 2.59298 2.59911 Alpha virt. eigenvalues -- 2.60192 2.60318 2.61404 2.61818 2.62372 Alpha virt. eigenvalues -- 2.62741 2.63159 2.63766 2.64354 2.64737 Alpha virt. eigenvalues -- 2.65193 2.65287 2.65763 2.66028 2.66184 Alpha virt. eigenvalues -- 2.66663 2.66783 2.67555 2.67716 2.68107 Alpha virt. eigenvalues -- 2.68289 2.69181 2.69693 2.69979 2.70049 Alpha virt. eigenvalues -- 2.70163 2.70399 2.70461 2.71123 2.71266 Alpha virt. eigenvalues -- 2.71430 2.71841 2.72993 2.73351 2.73924 Alpha virt. eigenvalues -- 2.74967 2.74993 2.75400 2.75708 2.75934 Alpha virt. eigenvalues -- 2.76566 2.77348 2.77381 2.78068 2.78415 Alpha virt. eigenvalues -- 2.78718 2.79001 2.79511 2.79774 2.79788 Alpha virt. eigenvalues -- 2.80051 2.80540 2.81106 2.81209 2.81538 Alpha virt. eigenvalues -- 2.81927 2.82164 2.82638 2.82794 2.82933 Alpha virt. eigenvalues -- 2.83453 2.83787 2.83951 2.84253 2.84371 Alpha virt. eigenvalues -- 2.84647 2.84858 2.85211 2.85323 2.85678 Alpha virt. eigenvalues -- 2.85682 2.86248 2.86467 2.86908 2.87329 Alpha virt. eigenvalues -- 2.87747 2.87877 2.88464 2.88764 2.89032 Alpha virt. eigenvalues -- 2.89721 2.90014 2.90293 2.90448 2.90948 Alpha virt. eigenvalues -- 2.91157 2.91462 2.91837 2.92230 2.92823 Alpha virt. eigenvalues -- 2.93135 2.93259 2.93849 2.93901 2.94550 Alpha virt. eigenvalues -- 2.95174 2.95397 2.95710 2.96053 2.96246 Alpha virt. eigenvalues -- 2.96592 2.96911 2.97454 2.97761 2.97917 Alpha virt. eigenvalues -- 2.98636 2.99546 3.00078 3.00574 3.00647 Alpha virt. eigenvalues -- 3.00836 3.01556 3.01834 3.02468 3.02814 Alpha virt. eigenvalues -- 3.03010 3.03274 3.03751 3.04149 3.04443 Alpha virt. eigenvalues -- 3.04711 3.05182 3.05612 3.05733 3.05984 Alpha virt. eigenvalues -- 3.06094 3.06320 3.06726 3.06864 3.06995 Alpha virt. eigenvalues -- 3.07427 3.07589 3.07922 3.08100 3.08158 Alpha virt. eigenvalues -- 3.08299 3.08498 3.08747 3.08837 3.09256 Alpha virt. eigenvalues -- 3.09570 3.09716 3.09842 3.09864 3.10265 Alpha virt. eigenvalues -- 3.10368 3.10608 3.10826 3.10952 3.11064 Alpha virt. eigenvalues -- 3.11490 3.11810 3.11940 3.12091 3.12367 Alpha virt. eigenvalues -- 3.12659 3.12828 3.13045 3.13661 3.13725 Alpha virt. eigenvalues -- 3.13946 3.14137 3.14403 3.14427 3.14580 Alpha virt. eigenvalues -- 3.14716 3.15485 3.15654 3.15808 3.15992 Alpha virt. eigenvalues -- 3.16255 3.16734 3.16772 3.16874 3.17052 Alpha virt. eigenvalues -- 3.17376 3.17457 3.17743 3.17906 3.18308 Alpha virt. eigenvalues -- 3.18410 3.18549 3.18807 3.18992 3.19058 Alpha virt. eigenvalues -- 3.19478 3.19751 3.19883 3.20116 3.20327 Alpha virt. eigenvalues -- 3.20701 3.21138 3.21363 3.21583 3.21850 Alpha virt. eigenvalues -- 3.22218 3.22413 3.22677 3.22837 3.23000 Alpha virt. eigenvalues -- 3.23411 3.23609 3.23974 3.24245 3.24366 Alpha virt. eigenvalues -- 3.24491 3.24854 3.25112 3.25656 3.25723 Alpha virt. eigenvalues -- 3.26115 3.26204 3.26520 3.26749 3.27218 Alpha virt. eigenvalues -- 3.27249 3.27466 3.27564 3.27755 3.28150 Alpha virt. eigenvalues -- 3.28170 3.28571 3.28586 3.28848 3.29202 Alpha virt. eigenvalues -- 3.29335 3.29570 3.29748 3.30012 3.30131 Alpha virt. eigenvalues -- 3.30303 3.30337 3.30661 3.31155 3.31387 Alpha virt. eigenvalues -- 3.31861 3.32049 3.32534 3.32595 3.32781 Alpha virt. eigenvalues -- 3.32848 3.33546 3.33628 3.33869 3.33948 Alpha virt. eigenvalues -- 3.34312 3.34731 3.35151 3.35301 3.35736 Alpha virt. eigenvalues -- 3.35845 3.36100 3.36226 3.36481 3.36860 Alpha virt. eigenvalues -- 3.36935 3.37066 3.37280 3.37404 3.37705 Alpha virt. eigenvalues -- 3.37866 3.38146 3.38265 3.38386 3.38447 Alpha virt. eigenvalues -- 3.38554 3.38969 3.39018 3.39087 3.39645 Alpha virt. eigenvalues -- 3.39758 3.39904 3.39992 3.40180 3.40206 Alpha virt. eigenvalues -- 3.40433 3.40566 3.40759 3.40889 3.40927 Alpha virt. eigenvalues -- 3.41071 3.41381 3.41479 3.41547 3.41747 Alpha virt. eigenvalues -- 3.41883 3.41996 3.42255 3.42311 3.42476 Alpha virt. eigenvalues -- 3.42596 3.42873 3.43054 3.43111 3.43200 Alpha virt. eigenvalues -- 3.43495 3.43682 3.43746 3.43924 3.44006 Alpha virt. eigenvalues -- 3.44232 3.44349 3.44744 3.44842 3.44899 Alpha virt. eigenvalues -- 3.45079 3.45156 3.45469 3.45491 3.45853 Alpha virt. eigenvalues -- 3.45946 3.45986 3.46263 3.46743 3.46973 Alpha virt. eigenvalues -- 3.47047 3.47162 3.47228 3.47419 3.47620 Alpha virt. eigenvalues -- 3.47709 3.48032 3.48401 3.48599 3.48814 Alpha virt. eigenvalues -- 3.49106 3.49618 3.49803 3.50131 3.50380 Alpha virt. eigenvalues -- 3.50462 3.50711 3.50926 3.51142 3.51413 Alpha virt. eigenvalues -- 3.51468 3.51650 3.51905 3.52209 3.52538 Alpha virt. eigenvalues -- 3.52788 3.53323 3.53412 3.53450 3.54044 Alpha virt. eigenvalues -- 3.54323 3.54845 3.55062 3.55161 3.55483 Alpha virt. eigenvalues -- 3.55561 3.55926 3.56130 3.56395 3.56768 Alpha virt. eigenvalues -- 3.56859 3.57022 3.57454 3.57653 3.58136 Alpha virt. eigenvalues -- 3.58190 3.58350 3.58772 3.59051 3.59257 Alpha virt. eigenvalues -- 3.59448 3.59464 3.59638 3.60068 3.60091 Alpha virt. eigenvalues -- 3.60215 3.60625 3.60885 3.61160 3.61436 Alpha virt. eigenvalues -- 3.61538 3.61659 3.61869 3.62081 3.62137 Alpha virt. eigenvalues -- 3.62604 3.62712 3.62867 3.62986 3.63379 Alpha virt. eigenvalues -- 3.63612 3.63743 3.63978 3.64198 3.64445 Alpha virt. eigenvalues -- 3.64743 3.64781 3.65084 3.65268 3.65592 Alpha virt. eigenvalues -- 3.65707 3.65835 3.66301 3.66493 3.66679 Alpha virt. eigenvalues -- 3.66845 3.67329 3.67628 3.67792 3.67934 Alpha virt. eigenvalues -- 3.67995 3.68338 3.68450 3.68725 3.68851 Alpha virt. eigenvalues -- 3.68965 3.69473 3.69639 3.70194 3.70825 Alpha virt. eigenvalues -- 3.71106 3.71391 3.71632 3.71826 3.72027 Alpha virt. eigenvalues -- 3.72133 3.72278 3.72502 3.72661 3.72931 Alpha virt. eigenvalues -- 3.73100 3.73558 3.73643 3.73921 3.74000 Alpha virt. eigenvalues -- 3.74343 3.74448 3.74628 3.75156 3.75366 Alpha virt. eigenvalues -- 3.75511 3.75728 3.76120 3.76196 3.76570 Alpha virt. eigenvalues -- 3.76719 3.76832 3.77136 3.77324 3.77622 Alpha virt. eigenvalues -- 3.77855 3.78196 3.78576 3.78608 3.78898 Alpha virt. eigenvalues -- 3.79119 3.79663 3.79940 3.80068 3.80368 Alpha virt. eigenvalues -- 3.81038 3.81287 3.81499 3.81805 3.82279 Alpha virt. eigenvalues -- 3.82438 3.82882 3.83846 3.84255 3.84466 Alpha virt. eigenvalues -- 3.84895 3.85078 3.85192 3.85775 3.86353 Alpha virt. eigenvalues -- 3.86575 3.86980 3.87092 3.87326 3.87560 Alpha virt. eigenvalues -- 3.87830 3.88136 3.88242 3.88681 3.88811 Alpha virt. eigenvalues -- 3.88989 3.89475 3.90088 3.90795 3.91177 Alpha virt. eigenvalues -- 3.91341 3.91738 3.92205 3.92588 3.92805 Alpha virt. eigenvalues -- 3.93661 3.94681 3.95312 3.95724 3.95888 Alpha virt. eigenvalues -- 3.96116 3.96264 3.96439 3.96623 3.97022 Alpha virt. eigenvalues -- 4.00769 4.01021 4.01221 4.01337 4.01437 Alpha virt. eigenvalues -- 4.01811 4.01881 4.02207 4.02297 4.02709 Alpha virt. eigenvalues -- 4.03024 4.03237 4.03346 4.03722 4.03991 Alpha virt. eigenvalues -- 4.04874 4.06120 4.06334 4.06876 4.07162 Alpha virt. eigenvalues -- 4.07521 4.08013 4.08468 4.09170 4.09363 Alpha virt. eigenvalues -- 4.09632 4.09688 4.09818 4.09914 4.09997 Alpha virt. eigenvalues -- 4.10025 4.10178 4.11312 4.11623 4.11726 Alpha virt. eigenvalues -- 4.11998 4.12191 4.12256 4.12397 4.12841 Alpha virt. eigenvalues -- 4.12998 4.13183 4.13569 4.13668 4.13922 Alpha virt. eigenvalues -- 4.14380 4.14566 4.14968 4.15298 4.15411 Alpha virt. eigenvalues -- 4.15581 4.15822 4.16075 4.16316 4.16629 Alpha virt. eigenvalues -- 4.16740 4.17019 4.17282 4.17700 4.18032 Alpha virt. eigenvalues -- 4.18348 4.18536 4.18827 4.19008 4.19755 Alpha virt. eigenvalues -- 4.19868 4.20531 4.20734 4.21094 4.21279 Alpha virt. eigenvalues -- 4.21420 4.21911 4.22258 4.22448 4.22839 Alpha virt. eigenvalues -- 4.22981 4.23643 4.23870 4.25160 4.26000 Alpha virt. eigenvalues -- 4.26898 4.27471 4.27787 4.27957 4.28873 Alpha virt. eigenvalues -- 4.29831 4.30433 4.30647 4.31069 4.31458 Alpha virt. eigenvalues -- 4.31601 4.31809 4.32544 4.33395 4.33903 Alpha virt. eigenvalues -- 4.34661 4.41847 4.42517 4.43081 4.43347 Alpha virt. eigenvalues -- 4.43980 4.44650 4.45070 4.45571 4.50858 Alpha virt. eigenvalues -- 4.50886 4.51140 4.51505 4.51742 4.52063 Alpha virt. eigenvalues -- 4.52342 4.52720 4.60344 4.60432 4.60781 Alpha virt. eigenvalues -- 4.60956 4.61377 4.61594 4.61738 4.61781 Alpha virt. eigenvalues -- 4.76075 4.76179 4.76234 4.76619 4.76778 Alpha virt. eigenvalues -- 4.77192 4.77378 4.77471 4.77551 4.78042 Alpha virt. eigenvalues -- 4.78410 4.78780 4.79386 4.80184 4.80300 Alpha virt. eigenvalues -- 4.81096 5.14416 5.14779 5.15304 5.15680 Alpha virt. eigenvalues -- 5.15779 5.15799 5.16255 5.16971 5.69176 Alpha virt. eigenvalues -- 5.81530 7.31954 7.33323 7.37229 7.41901 Alpha virt. eigenvalues -- 11.32730 11.41314 11.45011 11.49736 11.53883 Alpha virt. eigenvalues -- 11.56337 13.91944 13.92525 13.99237 14.01272 Alpha virt. eigenvalues -- 14.11239 14.14980 14.17922 14.25200 14.26279 Alpha virt. eigenvalues -- 14.27400 14.28894 14.30571 23.42763 23.43470 Alpha virt. eigenvalues -- 23.43996 23.45562 23.45939 23.46597 23.47725 Alpha virt. eigenvalues -- 23.48512 23.75599 23.75667 23.75942 23.76152 Alpha virt. eigenvalues -- 23.76358 23.76499 23.76672 23.76777 23.76891 Alpha virt. eigenvalues -- 23.77101 23.77431 23.77865 23.78150 23.78660 Alpha virt. eigenvalues -- 23.78808 23.78871 23.83542 23.84014 23.84124 Alpha virt. eigenvalues -- 23.84331 23.84504 23.84722 23.84979 23.85105 Alpha virt. eigenvalues -- 23.92742 23.93007 23.93292 23.94113 23.94410 Alpha virt. eigenvalues -- 23.94604 23.94823 23.95349 23.97713 23.98032 Alpha virt. eigenvalues -- 23.98238 23.98513 23.99691 23.99778 23.99956 Alpha virt. eigenvalues -- 24.00722 24.00795 24.01171 24.01212 24.01527 Alpha virt. eigenvalues -- 24.01586 24.01737 24.02195 24.02309 24.02590 Alpha virt. eigenvalues -- 24.02770 24.03058 24.03327 24.03566 24.03735 Alpha virt. eigenvalues -- 24.03763 24.04358 24.11380 24.12049 24.12181 Alpha virt. eigenvalues -- 24.12498 24.12712 24.12846 24.13298 24.13592 Alpha virt. eigenvalues -- 140.84268 141.00400 163.19420 163.21683 163.25903 Alpha virt. eigenvalues -- 163.31110 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.065634 2 P -0.073517 3 Si 0.221878 4 C -0.285003 5 C 0.110999 6 C -0.160312 7 H 0.028750 8 C 0.152111 9 C -0.190099 10 H 0.029257 11 C 0.169286 12 C -0.282395 13 H 0.115458 14 H 0.074793 15 H 0.151555 16 C -0.253816 17 H 0.099297 18 H 0.089512 19 H 0.093578 20 C -0.311558 21 H 0.138694 22 H 0.079093 23 H 0.126833 24 C -0.256643 25 C 0.087730 26 C -0.172955 27 H 0.025322 28 C 0.152054 29 C -0.187026 30 H 0.028214 31 C 0.160726 32 C -0.300538 33 H 0.123390 34 H 0.099491 35 H 0.133859 36 C -0.250716 37 H 0.097848 38 H 0.095869 39 H 0.084375 40 C -0.295098 41 H 0.116601 42 H 0.070122 43 H 0.145591 44 C -0.235045 45 C 0.122942 46 C -0.187173 47 H 0.022429 48 C 0.148284 49 C -0.189854 50 H 0.025299 51 C 0.126305 52 C -0.342204 53 H 0.107748 54 H 0.108908 55 H 0.123219 56 C -0.253337 57 H 0.095030 58 H 0.091971 59 H 0.085217 60 C -0.283548 61 H 0.116086 62 H 0.066863 63 H 0.107938 64 C -0.237393 65 C 0.135965 66 C -0.189371 67 H 0.023835 68 C 0.158111 69 C -0.196662 70 H 0.020635 71 C 0.119936 72 C -0.258677 73 H 0.118798 74 H 0.067676 75 H 0.109236 76 C -0.254756 77 H 0.089517 78 H 0.093746 79 H 0.088924 80 C -0.279188 81 H 0.113082 82 H 0.075863 83 H 0.151101 84 H 0.086765 85 C -0.253464 86 C 0.138132 87 H 0.096078 88 H 0.090444 89 C -0.176103 90 C -0.176564 91 C 0.108547 92 H 0.023649 93 H 0.025304 94 C 0.131746 95 C -0.235287 96 C -0.291444 97 C -0.281272 98 P -0.054066 99 H 0.120520 100 H 0.070112 101 H 0.151341 102 H 0.115722 103 H 0.064329 104 H 0.110439 105 Si 0.214389 106 C -0.220827 107 P 0.135093 108 C 0.110574 109 C 0.078678 110 C -0.241476 111 C -0.281406 112 C -0.203349 113 C -0.276260 114 C -0.165008 115 C -0.259795 116 C 0.147583 117 C 0.084721 118 C 0.117281 119 C 0.120799 120 H 0.020060 121 C 0.156891 122 H 0.143599 123 H 0.066464 124 H 0.106609 125 H 0.024747 126 H 0.122253 127 H 0.067815 128 H 0.114189 129 C -0.194125 130 C -0.296961 131 C -0.185275 132 C -0.257780 133 C -0.189587 134 C -0.246655 135 C -0.179056 136 C -0.296755 137 C -0.250762 138 H 0.024951 139 C 0.171652 140 H 0.118773 141 H 0.083367 142 H 0.130009 143 H 0.027433 144 H 0.121119 145 H 0.072935 146 H 0.121715 147 H 0.027177 148 C 0.167752 149 H 0.156749 150 H 0.066762 151 H 0.114207 152 H 0.025033 153 H 0.120969 154 H 0.069351 155 H 0.141764 156 H 0.094260 157 H 0.093991 158 H 0.084418 159 C -0.252759 160 C -0.252505 161 H 0.098217 162 H 0.093670 163 H 0.089797 164 H 0.097919 165 H 0.095193 166 H 0.088785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.065634 2 P -0.073517 3 Si 0.221878 4 C -0.285003 5 C 0.110999 6 C -0.131562 8 C 0.152111 9 C -0.160843 11 C 0.169286 12 C 0.059411 16 C 0.028571 20 C 0.033062 24 C -0.256643 25 C 0.087730 26 C -0.147632 28 C 0.152054 29 C -0.158812 31 C 0.160726 32 C 0.056203 36 C 0.027376 40 C 0.037216 44 C -0.235045 45 C 0.122942 46 C -0.164744 48 C 0.148284 49 C -0.164555 51 C 0.126305 52 C -0.002329 56 C 0.018881 60 C 0.007339 64 C -0.237393 65 C 0.135965 66 C -0.165536 68 C 0.158111 69 C -0.176026 71 C 0.119936 72 C 0.037033 76 C 0.017431 80 C 0.060858 85 C 0.019823 86 C 0.138132 89 C -0.152454 90 C -0.151260 91 C 0.108547 94 C 0.131746 95 C -0.235287 96 C 0.050529 97 C 0.009218 98 P -0.054066 105 Si 0.214389 106 C -0.220827 107 P 0.135093 108 C 0.110574 109 C 0.078678 110 C -0.241476 111 C -0.281406 112 C -0.183290 113 C 0.040412 114 C -0.140260 115 C 0.044462 116 C 0.147583 117 C 0.084721 118 C 0.117281 119 C 0.120799 121 C 0.156891 129 C -0.169173 130 C 0.035188 131 C -0.157842 132 C 0.057989 133 C -0.162410 134 C 0.091063 135 C -0.154023 136 C 0.035329 137 C 0.021906 139 C 0.171652 148 C 0.167752 159 C 0.028925 160 C 0.029391 Electronic spatial extent (au): = 65001.9268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1406 Y= -1.0584 Z= -0.0185 Tot= 1.5561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -505.1429 YY= -481.7057 ZZ= -495.4139 XY= 1.9269 XZ= -11.4845 YZ= -1.6770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0554 YY= 12.3818 ZZ= -1.3264 XY= 1.9269 XZ= -11.4845 YZ= -1.6770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7735 YYY= -2.4488 ZZZ= -0.6212 XYY= -36.3065 XXY= -27.7533 XXZ= -11.1518 XZZ= 6.4852 YZZ= -14.9038 YYZ= 15.3196 XYZ= -2.8619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43153.7109 YYYY= -24798.7450 ZZZZ= -21087.2291 XXXY= -107.8175 XXXZ= -356.4921 YYYX= 224.5091 YYYZ= 37.1289 ZZZX= -98.8075 ZZZY= -236.2938 XXYY= -11067.7333 XXZZ= -10476.4825 YYZZ= -7643.9733 XXYZ= 38.9016 YYXZ= 41.5094 ZZXY= -59.0480 N-N= 1.682749064457D+04 E-N=-4.477481702306D+04 KE= 4.723982600859D+03 Leave Link 601 at Wed May 11 09:33:14 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 09:33:18 2016, MaxMem= 2147483648 cpu: 28.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 09:33:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 09:36:04 2016, MaxMem= 2147483648 cpu: 1326.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.48750737D-01-4.16403172D-01-7.26783449D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000804696 0.000166653 0.001167914 2 15 0.001647820 0.000163055 -0.001152095 3 14 -0.000143273 0.000780000 -0.000333210 4 6 -0.001134296 0.002423130 0.000335650 5 6 0.001215055 0.002416237 0.000232338 6 6 0.002942035 -0.000082866 -0.000939224 7 1 0.001385047 -0.000026912 -0.000540883 8 6 0.001005208 -0.002419157 -0.001271041 9 6 -0.001358847 -0.002856973 0.000020321 10 1 -0.000765141 -0.001249868 -0.000010500 11 6 -0.002260104 0.000214847 0.001167545 12 6 -0.000186442 -0.000045534 -0.000280564 13 1 -0.000232416 0.001036437 -0.000993447 14 1 0.001498289 -0.000135269 -0.000113842 15 1 0.000223277 0.000753481 0.001352695 16 6 -0.000155426 0.000342738 0.000107647 17 1 0.000603943 -0.000908293 0.000918966 18 1 0.001126138 0.000044966 -0.000898829 19 1 -0.000831415 -0.001009301 -0.000622175 20 6 -0.000073665 0.000073592 -0.000320763 21 1 -0.000097596 0.000392953 0.001406742 22 1 -0.000744096 -0.001262254 0.000199128 23 1 -0.001097355 0.000602752 -0.000750268 24 6 -0.000249554 -0.002374738 0.001422055 25 6 0.001058402 0.000380848 0.002510280 26 6 0.001770878 0.002510667 0.000594147 27 1 0.000856439 0.001155567 0.000266541 28 6 0.000224748 0.001658635 -0.002300630 29 6 -0.001284132 -0.000020800 -0.002815081 30 1 -0.000659752 -0.000105257 -0.001309217 31 6 -0.001538971 -0.002147095 0.000198170 32 6 0.000240381 0.000070501 -0.000222228 33 1 -0.000461808 -0.000581450 0.001254874 34 1 0.000014728 0.001316872 0.000631950 35 1 0.001399761 -0.000236674 0.000088390 36 6 0.000000830 -0.000237879 0.000330603 37 1 -0.001132181 0.000757204 -0.000431997 38 1 0.000372598 -0.000402000 -0.001347631 39 1 0.000918741 0.001105085 0.000172112 40 6 0.000106403 0.000000046 -0.000122201 41 1 0.000579216 -0.001373718 -0.000041346 42 1 -0.000755245 -0.000075270 -0.001221550 43 1 -0.001225525 -0.000189087 0.000717660 44 6 0.000584586 0.002715295 -0.000872768 45 6 0.002172776 0.001010631 0.001243792 46 6 0.001444049 -0.001625624 0.002272466 47 1 0.000669777 -0.000707359 0.001088497 48 6 -0.001138717 -0.002530814 0.000544500 49 6 -0.002383361 -0.001348903 -0.001362052 50 1 -0.001138478 -0.000639167 -0.000686054 51 6 -0.000884294 0.001595635 -0.002066578 52 6 -0.000142470 -0.000171639 0.000150044 53 1 0.001264337 -0.000773566 0.000219203 54 1 -0.000227641 0.000252101 0.001467450 55 1 0.000612645 0.001382246 -0.000247595 56 6 0.000175930 0.000420862 -0.000045200 57 1 0.000330294 -0.001141529 -0.000832574 58 1 -0.001412438 -0.000310431 -0.000018936 59 1 0.000409612 -0.000630327 0.001231914 60 6 0.000045733 -0.000173756 0.000151175 61 1 -0.000680607 0.001228783 0.000311516 62 1 -0.001112882 -0.000621469 -0.000771386 63 1 0.000738844 0.000365412 -0.001120773 64 6 0.001470380 -0.001947750 -0.000623890 65 6 0.001139445 -0.000189164 -0.002366278 66 6 -0.000988291 0.002152269 -0.001964714 67 1 -0.000444562 0.001012837 -0.000977512 68 6 -0.002032804 0.001874846 0.000477044 69 6 -0.001317261 0.000038432 0.002853859 70 1 -0.000659238 -0.000021479 0.001360120 71 6 0.001289842 -0.001791161 0.001735409 72 6 -0.000118840 -0.000070548 0.000072958 73 1 0.001299104 0.000441305 -0.000158227 74 1 -0.000624769 0.000862042 -0.001025306 75 1 0.000003752 -0.001201629 -0.000733999 76 6 0.000282392 -0.000293437 -0.000118968 77 1 -0.000811754 0.000617351 -0.001024391 78 1 0.000375373 0.001238510 0.000591015 79 1 -0.000983457 -0.000281016 0.001020927 80 6 -0.000171078 -0.000060549 -0.000188819 81 1 -0.000368620 -0.001370704 -0.000175428 82 1 -0.000462387 0.000229464 0.001479924 83 1 0.001399801 -0.000067925 0.000379525 84 1 -0.000081331 -0.001292800 -0.000647326 85 6 -0.000199091 0.000352076 -0.000232413 86 6 0.001206694 -0.002290066 0.001326591 87 1 -0.000459116 -0.000491250 0.001282111 88 1 0.001385707 0.000020907 0.000425675 89 6 -0.000822656 -0.002692306 -0.000909810 90 6 0.002311414 0.000163551 0.002108100 91 6 -0.001711035 0.000109618 -0.001938948 92 1 -0.000426296 -0.001378071 -0.000388462 93 1 0.001083794 0.000108105 0.001004970 94 6 0.000242811 0.002539001 0.000491271 95 6 -0.000935497 0.002219010 -0.001092849 96 6 0.000082337 -0.000238931 0.000406452 97 6 -0.000066115 -0.000281682 -0.000031523 98 15 -0.002360928 0.000848975 -0.000081452 99 1 -0.001428858 0.000208704 0.000226871 100 1 -0.000150908 -0.001350701 -0.000608648 101 1 0.000032483 0.000759553 -0.001351414 102 1 0.000756898 0.000864923 -0.000919429 103 1 0.000968871 0.000146626 0.001107863 104 1 -0.000914911 0.000935862 0.000513283 105 14 0.000553184 -0.000858353 0.001198489 106 6 -0.002145519 -0.001282850 0.001107819 107 15 0.000563897 -0.000704049 -0.001236761 108 6 -0.001681417 0.001012309 0.001848906 109 6 -0.000662983 -0.002587548 -0.000191705 110 6 0.001606041 0.000403366 -0.001960029 111 6 -0.000967218 -0.002610334 -0.000393811 112 6 0.000755763 0.003198609 0.000203222 113 6 0.000128884 0.000026629 0.000023592 114 6 0.001772557 -0.001591134 -0.002008638 115 6 0.000207837 -0.000030565 0.000197990 116 6 0.000066814 0.001680723 -0.002294299 117 6 0.002346866 -0.001379491 -0.000388289 118 6 -0.001038651 -0.000797743 -0.002230070 119 6 -0.000072233 -0.002294523 0.001507762 120 1 0.000295581 0.001415656 0.000178024 121 6 0.002248131 0.001292386 -0.001286800 122 1 -0.001337990 0.000294258 -0.000382515 123 1 0.000370120 0.001418707 0.000305091 124 1 -0.000256183 -0.000379927 0.001375775 125 1 0.000871147 -0.000769257 -0.000914452 126 1 0.000298358 -0.000942654 0.000969954 127 1 0.000688531 -0.000648665 -0.001180635 128 1 -0.001390590 -0.000346739 -0.000436798 129 6 -0.002632193 0.001806144 0.000414598 130 6 -0.000075960 0.000088697 0.000203090 131 6 0.000412402 -0.002205802 0.002150303 132 6 -0.000254733 -0.000179190 0.000217337 133 6 -0.000190004 0.002250294 -0.002080505 134 6 0.000073310 0.000106747 0.000153334 135 6 0.001556305 0.000707895 0.002783414 136 6 -0.000138248 0.000034879 0.000051473 137 6 -0.000284430 -0.000259559 0.000184319 138 1 -0.001209139 0.000814718 0.000149515 139 6 -0.001964231 -0.000338042 0.002228032 140 1 0.000901305 0.001177199 -0.000064950 141 1 -0.001270236 0.000651245 -0.000037066 142 1 -0.000239723 -0.000361790 -0.001399770 143 1 0.000180020 -0.001040619 0.001051436 144 1 0.000306034 -0.001036925 -0.001150874 145 1 0.000237303 -0.000785318 0.001187746 146 1 0.001246168 0.000644284 -0.000044965 147 1 -0.000116849 0.001104720 -0.000982177 148 6 0.000864717 0.002837090 0.000598750 149 1 0.000598861 -0.000981413 -0.000981257 150 1 -0.000079466 0.001098343 -0.000942747 151 1 -0.001348119 -0.000334273 -0.000045404 152 1 0.000585460 0.000344144 0.001316944 153 1 -0.001161600 -0.000599363 0.000753551 154 1 0.000833592 0.000285174 0.001188162 155 1 0.000837491 -0.001038315 -0.000485684 156 1 0.000907930 0.000858212 0.000724081 157 1 -0.000252023 0.000998471 -0.000995990 158 1 0.000936693 -0.000788290 -0.000757279 159 6 0.000190695 -0.000009089 -0.000209396 160 6 -0.000168367 -0.000305635 -0.000147078 161 1 -0.001144798 -0.000723738 -0.000290522 162 1 -0.000722657 0.001136442 0.000549901 163 1 0.000343833 -0.000736654 0.001220078 164 1 0.001405366 0.000237451 -0.000080104 165 1 -0.000117341 0.000539042 0.001341053 166 1 -0.000385285 0.001128959 -0.000800975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198609 RMS 0.001104521 Leave Link 716 at Wed May 11 09:36:06 2016, MaxMem= 2147483648 cpu: 5.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114867 RMS 0.001244524 Search for a local minimum. Step number 1 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12445D-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 --- 0.00247 0.00278 0.00338 0.00354 0.00367 Eigenvalues --- 0.00468 0.00522 0.00530 0.00531 0.00543 Eigenvalues --- 0.00557 0.00559 0.00566 0.00574 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00580 0.00585 Eigenvalues --- 0.00591 0.00598 0.00599 0.00600 0.00600 Eigenvalues --- 0.00609 0.00612 0.00620 0.00638 0.00686 Eigenvalues --- 0.01111 0.01161 0.01167 0.01171 0.01256 Eigenvalues --- 0.01265 0.01287 0.01299 0.01304 0.01305 Eigenvalues --- 0.01317 0.01323 0.01324 0.01329 0.01330 Eigenvalues --- 0.01341 0.01346 0.01355 0.01368 0.01375 Eigenvalues --- 0.01383 0.01398 0.01410 0.01422 0.01464 Eigenvalues --- 0.01464 0.01464 0.01468 0.01469 0.01473 Eigenvalues --- 0.01473 0.01478 0.01577 0.01748 0.01761 Eigenvalues --- 0.01765 0.01778 0.01781 0.01807 0.01808 Eigenvalues --- 0.01817 0.01939 0.01944 0.01948 0.01950 Eigenvalues --- 0.01951 0.01964 0.01966 0.01967 0.02028 Eigenvalues --- 0.02029 0.02031 0.02031 0.02032 0.02033 Eigenvalues --- 0.02033 0.02035 0.02035 0.02036 0.02037 Eigenvalues --- 0.02041 0.02049 0.02049 0.02052 0.02054 Eigenvalues --- 0.02056 0.02060 0.02063 0.02064 0.02065 Eigenvalues --- 0.02065 0.02077 0.02079 0.02283 0.02866 Eigenvalues --- 0.03141 0.04106 0.04663 0.04996 0.05238 Eigenvalues --- 0.06671 0.06888 0.06930 0.06940 0.06948 Eigenvalues --- 0.06974 0.07000 0.07000 0.07016 0.07027 Eigenvalues --- 0.07031 0.07033 0.07047 0.07047 0.07049 Eigenvalues --- 0.07049 0.07051 0.07057 0.07058 0.07060 Eigenvalues --- 0.07071 0.07074 0.07080 0.07099 0.07099 Eigenvalues --- 0.07107 0.07108 0.07118 0.07124 0.07126 Eigenvalues --- 0.07127 0.07129 0.07129 0.07132 0.07138 Eigenvalues --- 0.07146 0.07147 0.07151 0.07170 0.07172 Eigenvalues --- 0.07175 0.07176 0.07192 0.07203 0.07204 Eigenvalues --- 0.07204 0.07243 0.07244 0.07319 0.07901 Eigenvalues --- 0.09140 0.09776 0.10427 0.10858 0.11850 Eigenvalues --- 0.12259 0.14782 0.14844 0.15244 0.15833 Eigenvalues --- 0.15989 0.15993 0.15997 0.15997 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16837 0.18101 Eigenvalues --- 0.19763 0.20375 0.20417 0.21012 0.21216 Eigenvalues --- 0.21335 0.21479 0.21757 0.21832 0.21890 Eigenvalues --- 0.23126 0.23427 0.23434 0.23436 0.23437 Eigenvalues --- 0.23438 0.23439 0.23439 0.23439 0.23469 Eigenvalues --- 0.23471 0.23476 0.23477 0.23478 0.23479 Eigenvalues --- 0.23481 0.23481 0.24930 0.24935 0.24939 Eigenvalues --- 0.24948 0.24962 0.24968 0.24972 0.24974 Eigenvalues --- 0.24977 0.24980 0.24982 0.24983 0.24985 Eigenvalues --- 0.24985 0.24986 0.24990 0.24992 0.24992 Eigenvalues --- 0.24993 0.24994 0.24995 0.24995 0.24996 Eigenvalues --- 0.24996 0.24997 0.24997 0.24997 0.24997 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30514 0.30574 0.30582 Eigenvalues --- 0.30672 0.30774 0.30792 0.30843 0.30904 Eigenvalues --- 0.30922 0.30929 0.30940 0.30942 0.30945 Eigenvalues --- 0.30986 0.31026 0.31079 0.31088 0.31096 Eigenvalues --- 0.31097 0.31161 0.31184 0.31246 0.31383 Eigenvalues --- 0.31753 0.33281 0.33298 0.33310 0.33331 Eigenvalues --- 0.33338 0.33345 0.33356 0.33385 0.33434 Eigenvalues --- 0.33482 0.33508 0.33510 0.33513 0.33567 Eigenvalues --- 0.33581 0.33585 0.33587 0.33599 0.33601 Eigenvalues --- 0.33621 0.33623 0.33626 0.33632 0.33641 Eigenvalues --- 0.33651 0.33653 0.33654 0.33655 0.33675 Eigenvalues --- 0.33676 0.33699 0.33702 0.33706 0.33708 Eigenvalues --- 0.33711 0.33714 0.33720 0.33720 0.33730 Eigenvalues --- 0.33734 0.33740 0.33741 0.33745 0.33747 Eigenvalues --- 0.33751 0.33762 0.33772 0.33774 0.33776 Eigenvalues --- 0.33787 0.33788 0.33794 0.33798 0.33804 Eigenvalues --- 0.33817 0.33829 0.33885 0.33925 0.33928 Eigenvalues --- 0.33949 0.33958 0.33965 0.33976 0.33994 Eigenvalues --- 0.34057 0.34093 0.34123 0.34199 0.34200 Eigenvalues --- 0.34271 0.34321 0.34406 0.34445 0.34451 Eigenvalues --- 0.34460 0.34461 0.34468 0.34472 0.34473 Eigenvalues --- 0.34474 0.34477 0.34482 0.34521 0.34531 Eigenvalues --- 0.34533 0.34540 0.34543 0.34595 0.38872 Eigenvalues --- 0.39120 0.39124 0.39181 0.39272 0.39284 Eigenvalues --- 0.39306 0.39594 0.39734 0.39754 0.39841 Eigenvalues --- 0.39877 0.39939 0.40201 0.40461 0.40513 Eigenvalues --- 0.42390 0.42426 0.42491 0.42560 0.42571 Eigenvalues --- 0.42748 0.42862 0.42897 0.44078 0.44107 Eigenvalues --- 0.44107 0.44113 0.44220 0.44289 0.44382 Eigenvalues --- 0.44424 0.44512 0.44587 0.44629 0.44664 Eigenvalues --- 0.44677 0.44679 0.44702 0.44724 0.45151 Eigenvalues --- 0.45259 0.45340 0.45352 0.45360 0.45446 Eigenvalues --- 0.45482 0.45499 RFO step: Lambda=-4.07116572D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12069810 RMS(Int)= 0.00152548 Iteration 2 RMS(Cart)= 0.00363384 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 ITry= 1 IFail=0 DXMaxC= 5.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61714 -0.00101 0.00000 -0.00679 -0.00679 4.61035 R2 3.53633 -0.00222 0.00000 -0.01025 -0.01025 3.52607 R3 3.54281 -0.00201 0.00000 -0.00940 -0.00940 3.53342 R4 4.33866 -0.00096 0.00000 -0.00649 -0.00649 4.33218 R5 4.31694 -0.00076 0.00000 -0.00484 -0.00484 4.31211 R6 3.53257 -0.00192 0.00000 -0.00883 -0.00883 3.52374 R7 3.52805 -0.00218 0.00000 -0.00997 -0.00997 3.51808 R8 4.76637 -0.00071 0.00000 -0.00831 -0.00832 4.75805 R9 2.69546 -0.00464 0.00000 -0.01105 -0.01104 2.68442 R10 2.68785 -0.00469 0.00000 -0.01100 -0.01100 2.67685 R11 2.66087 -0.00475 0.00000 -0.01062 -0.01062 2.65025 R12 2.86197 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0.00039 -3.12891 D330 0.01943 -0.00002 0.00000 -0.00097 -0.00097 0.01846 D331 -0.01223 -0.00001 0.00000 -0.00097 -0.00097 -0.01320 D332 3.12219 0.00001 0.00000 0.00039 0.00039 3.12258 D333 3.13643 -0.00004 0.00000 -0.00204 -0.00204 3.13440 D334 -0.01234 -0.00002 0.00000 -0.00067 -0.00067 -0.01301 D335 3.13803 0.00005 0.00000 0.00240 0.00240 3.14042 D336 0.03442 0.00000 0.00000 0.00021 0.00021 0.03463 D337 0.00409 -0.00003 0.00000 -0.00220 -0.00221 0.00189 D338 -3.09952 -0.00008 0.00000 -0.00439 -0.00439 -3.10391 D339 1.17196 -0.00001 0.00000 0.00098 0.00098 1.17294 D340 -2.99828 -0.00007 0.00000 0.00021 0.00022 -2.99807 D341 -0.93152 0.00005 0.00000 0.00181 0.00181 -0.92971 D342 -1.97766 0.00008 0.00000 0.00581 0.00581 -1.97185 D343 0.13529 0.00002 0.00000 0.00504 0.00504 0.14033 D344 2.20205 0.00014 0.00000 0.00664 0.00664 2.20868 D345 0.02975 0.00003 0.00000 0.00175 0.00176 0.03151 D346 -3.13327 -0.00001 0.00000 -0.00028 -0.00028 -3.13355 D347 -3.08674 0.00003 0.00000 0.00165 0.00166 -3.08509 D348 0.03342 -0.00002 0.00000 -0.00038 -0.00038 0.03304 D349 1.25850 0.00018 0.00000 0.00931 0.00931 1.26781 D350 -2.93011 -0.00001 0.00000 0.00676 0.00676 -2.92335 D351 -0.83728 0.00007 0.00000 0.00791 0.00791 -0.82937 D352 -1.90984 0.00017 0.00000 0.00941 0.00941 -1.90043 D353 0.18473 -0.00002 0.00000 0.00686 0.00686 0.19159 D354 2.27756 0.00007 0.00000 0.00801 0.00801 2.28557 D355 -3.13067 0.00000 0.00000 0.00006 0.00006 -3.13061 D356 0.03264 0.00008 0.00000 0.00356 0.00356 0.03620 D357 0.04422 0.00007 0.00000 0.00400 0.00400 0.04822 D358 -3.07566 0.00015 0.00000 0.00749 0.00749 -3.06816 D359 1.01890 -0.00002 0.00000 -0.00236 -0.00236 1.01654 D360 3.11393 0.00003 0.00000 -0.00172 -0.00172 3.11221 D361 -1.07399 -0.00003 0.00000 -0.00248 -0.00248 -1.07648 D362 -2.15785 -0.00009 0.00000 -0.00653 -0.00653 -2.16439 D363 -0.06283 -0.00005 0.00000 -0.00589 -0.00589 -0.06872 D364 2.03243 -0.00010 0.00000 -0.00665 -0.00665 2.02578 D365 0.03092 0.00003 0.00000 0.00121 0.00121 0.03213 D366 3.14138 0.00000 0.00000 0.00017 0.00017 3.14154 D367 -3.05956 -0.00003 0.00000 -0.00200 -0.00200 -3.06156 D368 0.05089 -0.00006 0.00000 -0.00304 -0.00304 0.04785 D369 1.19677 0.00001 0.00000 0.00123 0.00123 1.19800 D370 -2.98035 -0.00007 0.00000 0.00019 0.00019 -2.98016 D371 -0.91091 0.00005 0.00000 0.00174 0.00174 -0.90917 D372 -1.99830 0.00007 0.00000 0.00459 0.00458 -1.99371 D373 0.10777 -0.00001 0.00000 0.00354 0.00354 0.11132 D374 2.17721 0.00011 0.00000 0.00510 0.00510 2.18231 D375 -0.89632 -0.00002 0.00000 -0.00009 -0.00009 -0.89641 D376 1.18131 0.00003 0.00000 0.00058 0.00058 1.18189 D377 -3.00410 0.00002 0.00000 0.00049 0.00049 -3.00361 D378 2.25268 -0.00005 0.00000 -0.00149 -0.00149 2.25119 D379 -1.95288 0.00000 0.00000 -0.00083 -0.00083 -1.95370 D380 0.14490 0.00000 0.00000 -0.00092 -0.00092 0.14398 D381 -0.03037 0.00004 0.00000 0.00106 0.00106 -0.02931 D382 3.07371 0.00007 0.00000 0.00299 0.00299 3.07670 D383 -3.13361 -0.00001 0.00000 -0.00112 -0.00112 -3.13473 D384 -0.02954 0.00002 0.00000 0.00081 0.00081 -0.02872 D385 -0.00240 -0.00006 0.00000 -0.00207 -0.00207 -0.00447 D386 -3.10631 -0.00009 0.00000 -0.00401 -0.00401 -3.11032 D387 -3.12240 -0.00002 0.00000 -0.00001 -0.00001 -3.12241 D388 0.05687 -0.00005 0.00000 -0.00195 -0.00195 0.05492 D389 -0.00559 -0.00002 0.00000 -0.00006 -0.00006 -0.00565 D390 -3.12220 -0.00008 0.00000 -0.00378 -0.00378 -3.12599 D391 -3.12528 0.00006 0.00000 0.00347 0.00347 -3.12182 D392 0.04129 0.00000 0.00000 -0.00026 -0.00026 0.04103 D393 -0.02672 -0.00004 0.00000 -0.00237 -0.00237 -0.02909 D394 3.08998 0.00002 0.00000 0.00134 0.00134 3.09132 D395 -3.13687 -0.00001 0.00000 -0.00130 -0.00130 -3.13817 D396 -0.02017 0.00005 0.00000 0.00241 0.00241 -0.01776 D397 -1.43244 -0.00003 0.00000 -0.00158 -0.00158 -1.43401 D398 0.64619 0.00002 0.00000 -0.00094 -0.00094 0.64525 D399 2.76503 -0.00004 0.00000 -0.00177 -0.00177 2.76327 D400 1.67025 0.00000 0.00000 0.00042 0.00042 1.67067 D401 -2.53431 0.00005 0.00000 0.00106 0.00106 -2.53325 D402 -0.41547 -0.00001 0.00000 0.00023 0.00023 -0.41523 D403 1.74110 0.00001 0.00000 0.00140 0.00140 1.74250 D404 -2.46341 0.00007 0.00000 0.00210 0.00210 -2.46131 D405 -0.34881 0.00000 0.00000 0.00127 0.00127 -0.34754 D406 -1.37459 -0.00005 0.00000 -0.00246 -0.00246 -1.37705 D407 0.70408 0.00000 0.00000 -0.00175 -0.00176 0.70233 D408 2.81868 -0.00006 0.00000 -0.00259 -0.00259 2.81610 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.566734 0.001800 NO RMS Displacement 0.120437 0.001200 NO Predicted change in Energy=-2.205455D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 09:36:59 2016, MaxMem= 2147483648 cpu: 371.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.82D-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 15 0 -0.489781 0.135746 1.713015 2 15 0 3.407428 0.730684 1.260035 3 14 0 1.696287 -0.772706 1.123164 4 6 0 -1.154855 1.698631 2.485492 5 6 0 -2.452928 1.690392 3.062428 6 6 0 -2.974927 2.891382 3.564434 7 1 0 -3.976700 2.877095 3.994309 8 6 0 -2.271914 4.095107 3.518380 9 6 0 -0.992904 4.078986 2.956347 10 1 0 -0.414944 5.002121 2.909289 11 6 0 -0.423388 2.910867 2.440843 12 6 0 -3.330693 0.464846 3.165816 13 1 0 -3.004936 -0.193876 3.980071 14 1 0 -4.368167 0.761831 3.351994 15 1 0 -3.318761 -0.124496 2.244566 16 6 0 -2.885091 5.379223 4.025526 17 1 0 -3.344616 5.944611 3.200160 18 1 0 -3.668824 5.179054 4.767292 19 1 0 -2.126159 6.027097 4.483757 20 6 0 0.957497 2.985984 1.853199 21 1 0 0.974352 2.553654 0.849997 22 1 0 1.308158 4.021964 1.789121 23 1 0 1.674323 2.418579 2.461861 24 6 0 -0.846250 -1.163417 3.009652 25 6 0 -1.711575 -2.260621 2.818412 26 6 0 -1.838185 -3.216058 3.838798 27 1 0 -2.507640 -4.061867 3.677079 28 6 0 -1.140474 -3.118435 5.040393 29 6 0 -0.284970 -2.022985 5.212572 30 1 0 0.278963 -1.926058 6.141075 31 6 0 -0.115516 -1.047989 4.226547 32 6 0 -2.551507 -2.466686 1.583798 33 1 0 -2.192388 -1.892075 0.728878 34 1 0 -2.561779 -3.525901 1.299771 35 1 0 -3.590096 -2.161990 1.766068 36 6 0 -1.282172 -4.164184 6.121947 37 1 0 -0.333822 -4.699389 6.277859 38 1 0 -1.555964 -3.704616 7.082357 39 1 0 -2.050903 -4.902060 5.860910 40 6 0 0.855625 0.079957 4.498995 41 1 0 0.349235 1.053443 4.518394 42 1 0 1.352977 -0.072960 5.464296 43 1 0 1.634215 0.137782 3.723004 44 6 0 3.914681 2.426420 0.673330 45 6 0 3.252949 3.209288 -0.296230 46 6 0 3.698986 4.513148 -0.558933 47 1 0 3.173607 5.101762 -1.312933 48 6 0 4.798326 5.067810 0.093618 49 6 0 5.463470 4.273856 1.035739 50 1 0 6.334302 4.677760 1.554130 51 6 0 5.043176 2.977643 1.347343 52 6 0 2.103140 2.705051 -1.127751 53 1 0 1.242853 3.384713 -1.055560 54 1 0 2.394688 2.649274 -2.185336 55 1 0 1.772089 1.709849 -0.823744 56 6 0 5.251078 6.482088 -0.187357 57 1 0 4.924445 7.166682 0.610624 58 1 0 6.346664 6.545000 -0.240797 59 1 0 4.835413 6.850645 -1.133908 60 6 0 5.825341 2.208631 2.391619 61 1 0 6.272435 1.297784 1.970698 62 1 0 6.628166 2.833157 2.803013 63 1 0 5.171293 1.885978 3.214274 64 6 0 4.769324 -0.411907 0.707215 65 6 0 5.164869 -1.453948 1.591563 66 6 0 6.146893 -2.366620 1.186063 67 1 0 6.432967 -3.164619 1.872369 68 6 0 6.776851 -2.277143 -0.057429 69 6 0 6.413993 -1.220050 -0.895337 70 1 0 6.906685 -1.114560 -1.862853 71 6 0 5.427435 -0.289501 -0.545970 72 6 0 4.573228 -1.619950 2.975880 73 1 0 3.527498 -1.953566 2.927520 74 1 0 5.148961 -2.357834 3.549681 75 1 0 4.571992 -0.664031 3.516668 76 6 0 7.802082 -3.299783 -0.489754 77 1 0 8.337416 -3.715697 0.374016 78 1 0 7.321674 -4.140733 -1.014362 79 1 0 8.537361 -2.860400 -1.176775 80 6 0 5.121903 0.809601 -1.534178 81 1 0 5.488403 1.779504 -1.176326 82 1 0 5.592847 0.590475 -2.498305 83 1 0 4.044670 0.906583 -1.699189 84 1 0 -5.083379 6.283776 -3.634743 85 6 0 -5.218408 5.373306 -4.233102 86 6 0 -4.665214 4.163112 -3.516886 87 1 0 -4.707240 5.530298 -5.195716 88 1 0 -6.288849 5.252796 -4.447494 89 6 0 -3.672274 4.286682 -2.545307 90 6 0 -5.117925 2.876130 -3.816115 91 6 0 -3.125596 3.183755 -1.871541 92 1 0 -3.316211 5.282918 -2.279682 93 1 0 -5.899528 2.745706 -4.565620 94 6 0 -4.596152 1.739214 -3.190601 95 6 0 -3.581930 1.877071 -2.195224 96 6 0 -2.092868 3.496264 -0.812876 97 6 0 -5.158799 0.395303 -3.606628 98 15 0 -2.981855 0.255955 -1.514783 99 1 0 -1.075046 3.263370 -1.154643 100 1 0 -2.127451 4.562204 -0.553612 101 1 0 -2.243899 2.925463 0.109790 102 1 0 -5.711806 -0.082885 -2.787258 103 1 0 -5.837966 0.514663 -4.460099 104 1 0 -4.354289 -0.299215 -3.888823 105 14 0 -0.934873 0.503595 -0.505563 106 6 0 -4.415864 -0.419176 -0.549963 107 15 0 0.494607 -1.243368 -1.038785 108 6 0 -4.685579 -1.811091 -0.675541 109 6 0 -5.296256 0.377719 0.227596 110 6 0 1.635233 -0.928103 -2.468333 111 6 0 -0.103197 -2.997909 -1.357069 112 6 0 -5.783493 -2.367823 -0.013780 113 6 0 -3.807086 -2.730043 -1.488272 114 6 0 -6.384943 -0.230332 0.870069 115 6 0 -5.124145 1.864550 0.413444 116 6 0 2.754846 -1.801821 -2.581804 117 6 0 1.449048 0.087262 -3.444457 118 6 0 0.039437 -4.049665 -0.411591 119 6 0 -0.723371 -3.285936 -2.607253 120 1 0 -5.967625 -3.437756 -0.119489 121 6 0 -6.645659 -1.597294 0.772771 122 1 0 -2.811370 -2.829921 -1.043046 123 1 0 -4.246393 -3.733525 -1.548873 124 1 0 -3.657167 -2.344493 -2.504661 125 1 0 -7.046568 0.393817 1.471952 126 1 0 -5.415225 2.420273 -0.486326 127 1 0 -5.737998 2.215852 1.251798 128 1 0 -4.082687 2.120654 0.624696 129 6 0 3.639416 -1.646295 -3.652456 130 6 0 3.057029 -2.907748 -1.595712 131 6 0 2.393512 0.216429 -4.473857 132 6 0 0.274543 1.038863 -3.484387 133 6 0 -0.466091 -5.321827 -0.718887 134 6 0 0.753157 -3.914517 0.910615 135 6 0 -1.172252 -4.584833 -2.871808 136 6 0 -0.992854 -2.247182 -3.668288 137 6 0 -7.811837 -2.231313 1.494934 138 1 0 4.490474 -2.323280 -3.721763 139 6 0 3.490691 -0.634594 -4.601356 140 1 0 2.299120 -3.699694 -1.635252 141 1 0 4.038362 -3.344441 -1.808849 142 1 0 3.092218 -2.528674 -0.566230 143 1 0 2.245604 1.003623 -5.213563 144 1 0 0.330416 1.790589 -2.689067 145 1 0 0.252685 1.566940 -4.445914 146 1 0 -0.682532 0.521372 -3.365585 147 1 0 -0.356405 -6.112856 0.023108 148 6 0 -1.071887 -5.616814 -1.939153 149 1 0 0.326859 -3.133885 1.545967 150 1 0 0.698550 -4.857707 1.468121 151 1 0 1.810464 -3.661778 0.766925 152 1 0 -1.643548 -4.780992 -3.835095 153 1 0 -0.069334 -1.873315 -4.123283 154 1 0 -1.619467 -2.673449 -4.461021 155 1 0 -1.533818 -1.396296 -3.234927 156 1 0 -8.418942 -2.839146 0.808991 157 1 0 -7.463731 -2.899302 2.297238 158 1 0 -8.460022 -1.469981 1.946818 159 6 0 4.510166 -0.442958 -5.698067 160 6 0 -1.624441 -6.991306 -2.232896 161 1 0 5.370032 0.137445 -5.328264 162 1 0 4.895379 -1.406938 -6.055913 163 1 0 4.083468 0.102320 -6.549483 164 1 0 -2.715808 -7.011706 -2.090102 165 1 0 -1.426372 -7.284541 -3.272607 166 1 0 -1.186409 -7.745949 -1.567474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0303587 0.0219711 0.0206142 Leave Link 202 at Wed May 11 09:37:00 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16859.9040884531 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= 166 NActive= 166 NUniq= 166 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= -0.4513116998 Hartrees. Nuclear repulsion after empirical dispersion term = 16859.4527767532 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 09:37:01 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.44D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.89D-07 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2856307899 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1809 1841 1851 1866 1868 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 09:52:33 2016, MaxMem= 2147483648 cpu: 7425.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 09:52:35 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000597 -0.001017 0.001567 Ang= -0.22 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19683679576 Leave Link 401 at Wed May 11 09:53:47 2016, MaxMem= 2147483648 cpu: 572.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.82595925443 DIIS: error= 3.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.82595925443 IErMin= 1 ErrMin= 3.14D-03 ErrMax= 3.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-02 BMatP= 3.82D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-04 MaxDP=1.43D-02 OVMax= 3.44D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 E= -4739.89070866615 Delta-E= -0.064749411715 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89070866615 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 3.82D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.107D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D-01 0.989D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=7.13D-03 DE=-6.47D-02 OVMax= 1.20D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.28D-05 CP: 1.00D+00 9.83D-01 E= -4739.88964380213 Delta-E= 0.001064864020 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89070866615 IErMin= 2 ErrMin= 1.93D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 4.01D-04 IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01 Coeff-Com: -0.448D-03 0.649D+00 0.351D+00 Coeff-En: 0.000D+00 0.732D+00 0.268D+00 Coeff: -0.146D-03 0.705D+00 0.295D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=4.50D-03 DE= 1.06D-03 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 9.93D-01 4.68D-01 E= -4739.89107564480 Delta-E= -0.001431842673 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89107564480 IErMin= 4 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-05 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.110D-02 0.392D+00 0.205D+00 0.404D+00 Coeff-En: 0.000D+00 0.252D-01 0.000D+00 0.975D+00 Coeff: -0.110D-02 0.392D+00 0.204D+00 0.405D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.15D-03 DE=-1.43D-03 OVMax= 3.28D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.83D-06 CP: 1.00D+00 9.95D-01 4.39D-01 4.69D-01 E= -4739.89116721701 Delta-E= -0.000091572208 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89116721701 IErMin= 5 ErrMin= 7.53D-05 ErrMax= 7.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 9.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-03 0.208D+00 0.107D+00 0.290D+00 0.396D+00 Coeff: -0.655D-03 0.208D+00 0.107D+00 0.290D+00 0.396D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.00D-04 DE=-9.16D-05 OVMax= 1.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -4739.89206052334 Delta-E= -0.000893306329 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89206052334 IErMin= 1 ErrMin= 4.27D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.00D-04 DE=-8.93D-04 OVMax= 2.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -4739.89204968156 Delta-E= 0.000010841777 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89206052334 IErMin= 1 ErrMin= 4.27D-05 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.578D+00 0.422D+00 Coeff-En: 0.617D+00 0.383D+00 Coeff: 0.598D+00 0.402D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=5.60D-04 DE= 1.08D-05 OVMax= 2.87D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.58D-06 CP: 1.00D+00 9.77D-01 E= -4739.89206250325 Delta-E= -0.000012821693 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89206250325 IErMin= 1 ErrMin= 4.27D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-01 0.429D+00 0.529D+00 Coeff: 0.418D-01 0.429D+00 0.529D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.75D-04 DE=-1.28D-05 OVMax= 1.76D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.00D+00 4.93D-01 E= -4739.89208239785 Delta-E= -0.000019894596 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89208239785 IErMin= 4 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-02 0.292D+00 0.394D+00 0.319D+00 Coeff: -0.499D-02 0.292D+00 0.394D+00 0.319D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.84D-07 MaxDP=1.51D-04 DE=-1.99D-05 OVMax= 4.63D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.00D+00 5.78D-01 4.66D-01 E= -4739.89208508768 Delta-E= -0.000002689831 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89208508768 IErMin= 5 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.150D+00 0.208D+00 0.220D+00 0.429D+00 Coeff: -0.693D-02 0.150D+00 0.208D+00 0.220D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=5.03D-05 DE=-2.69D-06 OVMax= 1.17D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.01D+00 5.66D-01 4.76D-01 6.41D-01 E= -4739.89208522097 Delta-E= -0.000000133288 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89208522097 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.757D-01 0.105D+00 0.122D+00 0.299D+00 0.402D+00 Coeff: -0.416D-02 0.757D-01 0.105D+00 0.122D+00 0.299D+00 0.402D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=1.44D-05 DE=-1.33D-07 OVMax= 4.94D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 1.00D+00 1.01D+00 5.67D-01 4.79D-01 6.71D-01 CP: 5.75D-01 E= -4739.89208523499 Delta-E= -0.000000014024 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89208523499 IErMin= 7 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.309D-01 0.434D-01 0.539D-01 0.155D+00 0.333D+00 Coeff-Com: 0.385D+00 Coeff: -0.192D-02 0.309D-01 0.434D-01 0.539D-01 0.155D+00 0.333D+00 Coeff: 0.385D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=1.04D-05 DE=-1.40D-08 OVMax= 2.17D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.01D+00 5.67D-01 4.79D-01 6.54D-01 CP: 6.66D-01 5.19D-01 E= -4739.89208524082 Delta-E= -0.000000005832 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89208524082 IErMin= 8 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-03 0.107D-01 0.152D-01 0.199D-01 0.650D-01 0.182D+00 Coeff-Com: 0.297D+00 0.412D+00 Coeff: -0.775D-03 0.107D-01 0.152D-01 0.199D-01 0.650D-01 0.182D+00 Coeff: 0.297D+00 0.412D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.84D-06 DE=-5.83D-09 OVMax= 7.49D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.01D+00 5.67D-01 4.78D-01 6.59D-01 CP: 6.66D-01 6.19D-01 5.94D-01 E= -4739.89208524021 Delta-E= 0.000000000615 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89208524082 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.273D-02 0.396D-02 0.555D-02 0.215D-01 0.772D-01 Coeff-Com: 0.154D+00 0.303D+00 0.432D+00 Coeff: -0.249D-03 0.273D-02 0.396D-02 0.555D-02 0.215D-01 0.772D-01 Coeff: 0.154D+00 0.303D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=1.09D-06 DE= 6.15D-10 OVMax= 3.03D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.84D-09 CP: 1.00D+00 1.01D+00 5.67D-01 4.78D-01 6.59D-01 CP: 6.67D-01 6.01D-01 6.68D-01 5.90D-01 E= -4739.89208524126 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89208524126 IErMin=10 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.877D-03 0.130D-02 0.193D-02 0.872D-02 0.358D-01 Coeff-Com: 0.788D-01 0.172D+00 0.314D+00 0.387D+00 Coeff: -0.104D-03 0.877D-03 0.130D-02 0.193D-02 0.872D-02 0.358D-01 Coeff: 0.788D-01 0.172D+00 0.314D+00 0.387D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=3.33D-07 DE=-1.05D-09 OVMax= 1.14D-06 SCF Done: E(RB97D) = -4739.89208524 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0031 KE= 4.725087513338D+03 PE=-4.483967948624D+04 EE= 1.851524711091D+04 Leave Link 502 at Wed May 11 10:12:11 2016, MaxMem= 2147483648 cpu: 8712.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 10:12:14 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 10:12:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 10:15:01 2016, MaxMem= 2147483648 cpu: 1329.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57767205D-01-4.06924745D-01-1.60337927D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008661 0.000254405 -0.000647147 2 15 0.001176482 0.000219092 -0.000950849 3 14 -0.002174979 0.001230297 -0.002998314 4 6 0.000308768 -0.000896578 0.000226901 5 6 0.000056629 0.000324881 -0.000002389 6 6 -0.000108831 -0.000093799 -0.000152886 7 1 -0.000093535 0.000046369 0.000042311 8 6 0.000158766 0.000299052 0.000007002 9 6 -0.000221924 0.000016543 0.000060887 10 1 0.000034994 0.000063439 0.000034472 11 6 0.000396986 -0.000035838 -0.000097517 12 6 -0.001854591 0.000926357 -0.001390778 13 1 -0.000645509 0.000273855 -0.000044480 14 1 -0.000594710 0.000352284 0.000112289 15 1 -0.000792525 0.001735263 -0.000063666 16 6 -0.000153763 0.000265106 0.000101518 17 1 0.000066081 -0.000040118 0.000079140 18 1 0.000065464 0.000033686 -0.000043582 19 1 -0.000050613 -0.000032444 -0.000023109 20 6 -0.001543906 -0.000294873 0.000974040 21 1 -0.002043750 0.000376282 0.005312490 22 1 0.000078169 -0.000292595 0.000033531 23 1 -0.000265397 0.000447352 0.000524678 24 6 0.001207272 -0.000773184 -0.001060743 25 6 0.000846006 -0.000874255 -0.000442811 26 6 0.000119930 -0.000016086 -0.000285654 27 1 -0.000032752 -0.000061793 0.000029921 28 6 -0.000079352 -0.000027439 0.000148616 29 6 -0.000094954 -0.000007820 0.000023510 30 1 0.000014605 -0.000005233 0.000046590 31 6 0.000428428 -0.000016713 -0.000038056 32 6 0.001240510 -0.000753551 0.000679368 33 1 0.000421751 0.000072710 0.001044555 34 1 -0.000057025 0.000013063 0.000017051 35 1 0.000100274 -0.000816856 -0.000304560 36 6 -0.000030476 -0.000195191 0.000223813 37 1 -0.000078556 0.000058988 -0.000012399 38 1 0.000021040 -0.000045717 -0.000090269 39 1 0.000061526 0.000036409 0.000045079 40 6 -0.000290341 0.000102998 0.000212319 41 1 -0.000176381 0.000239605 -0.000211551 42 1 -0.000015826 0.000175708 -0.000095072 43 1 -0.000276347 0.000355750 0.001213516 44 6 -0.000781398 0.000141485 0.000946948 45 6 0.000938871 0.000338761 -0.000131038 46 6 -0.000277841 -0.000496912 0.000010280 47 1 -0.000004541 0.000030437 -0.000041431 48 6 0.000269373 0.000243238 0.000037631 49 6 -0.000077801 0.000040727 -0.000199967 50 1 -0.000021793 0.000029273 0.000030491 51 6 -0.000056462 -0.000180163 0.000113739 52 6 0.001979235 -0.000145949 -0.003024810 53 1 0.000644708 -0.000142009 -0.001472400 54 1 0.000410882 -0.000026883 -0.000362685 55 1 0.000273676 -0.000844756 -0.001235549 56 6 0.000109984 0.000294475 -0.000063060 57 1 0.000031789 -0.000076100 -0.000060966 58 1 -0.000097138 -0.000013558 -0.000008205 59 1 0.000058844 -0.000022130 0.000059288 60 6 0.000451633 0.000135328 0.000089784 61 1 0.000132766 0.000301986 0.000338781 62 1 -0.000082258 -0.000062199 0.000056482 63 1 0.000000897 -0.000188311 -0.000029714 64 6 -0.001168801 -0.000246321 0.000079988 65 6 -0.000088227 -0.000450474 0.000192464 66 6 -0.000172387 0.000175733 0.000090660 67 1 0.000035929 -0.000010198 0.000015539 68 6 0.000181860 -0.000046741 -0.000025628 69 6 0.000065185 -0.000083942 0.000164223 70 1 -0.000080669 -0.000116683 -0.000032975 71 6 -0.000220459 -0.000299025 -0.000017063 72 6 0.001075298 -0.000440988 0.000668163 73 1 0.000495442 -0.000105132 0.000511804 74 1 0.000075224 0.000092461 0.000070233 75 1 -0.000165640 0.000040204 0.000073155 76 6 0.000203372 -0.000239338 -0.000079325 77 1 -0.000019677 0.000033414 -0.000068006 78 1 0.000090100 0.000036058 0.000013304 79 1 -0.000058190 -0.000056141 0.000060471 80 6 -0.000428441 -0.001340473 -0.001925844 81 1 0.000004881 -0.000361837 -0.001104507 82 1 0.000418989 -0.000376309 -0.000767745 83 1 -0.000844994 0.000067232 0.000253109 84 1 -0.000030989 -0.000065239 -0.000046151 85 6 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-0.000230716 -0.000026294 109 6 0.000652873 -0.000090182 0.000652360 110 6 -0.000668601 -0.000039901 0.000457320 111 6 -0.000742363 0.000314590 0.000496895 112 6 -0.000128544 0.000187225 -0.000012514 113 6 0.000148181 -0.000310884 -0.000918104 114 6 0.000037544 0.000050616 -0.000143737 115 6 0.000108336 0.000562917 0.001715883 116 6 0.000269688 0.000405646 0.000562561 117 6 0.000577444 0.000446934 0.000442571 118 6 -0.000565258 -0.000004362 0.000352069 119 6 -0.000689947 0.000211370 0.000422763 120 1 -0.000016101 -0.000059403 0.000029522 121 6 -0.000174965 -0.000278691 -0.000097088 122 1 -0.000172682 -0.000260197 -0.001678574 123 1 0.000132313 0.000055296 -0.000089371 124 1 -0.000091006 -0.000118362 0.000077077 125 1 -0.000035155 0.000015994 0.000033828 126 1 -0.000225769 0.000100415 0.000528926 127 1 -0.000180265 -0.000003600 0.000146515 128 1 0.000952767 -0.000136681 0.000463942 129 6 0.001125538 0.001048074 0.000801734 130 6 0.000977918 0.000168560 0.000183475 131 6 -0.000372212 0.000118116 -0.000149843 132 6 -0.000238262 0.000099442 0.000013297 133 6 0.000047711 -0.000067761 -0.000001237 134 6 -0.000328440 -0.000369958 0.000597760 135 6 -0.000166847 0.000219429 0.000113787 136 6 -0.000041401 0.000483184 -0.000156284 137 6 -0.000285700 -0.000137588 0.000202248 138 1 0.000125604 -0.000078763 -0.000151823 139 6 0.000654433 0.000524631 0.000308275 140 1 0.001380434 0.000035212 -0.000069323 141 1 0.000079006 -0.000173164 -0.000096727 142 1 -0.000081480 0.000521980 -0.000029076 143 1 0.000016643 0.000029981 -0.000078574 144 1 -0.000219286 -0.000148182 -0.000526235 145 1 -0.000220866 -0.000035547 0.000019810 146 1 -0.000308778 -0.000615938 -0.000377933 147 1 -0.000064590 -0.000077611 -0.000022824 148 6 0.000010691 -0.000200050 0.000123083 149 1 -0.000710485 0.000192046 0.000241059 150 1 0.000047688 0.000072595 0.000001017 151 1 -0.000463731 -0.000147266 0.000105147 152 1 -0.000015413 -0.000088169 -0.000060613 153 1 0.000012011 0.000090292 -0.000063077 154 1 0.000054444 0.000131927 -0.000025834 155 1 0.000407587 0.000597555 -0.000470499 156 1 0.000031283 0.000066148 0.000058329 157 1 0.000001965 0.000049751 -0.000072717 158 1 0.000034355 -0.000068636 -0.000046173 159 6 0.000321412 0.000100206 -0.000355777 160 6 -0.000112611 -0.000267161 -0.000059917 161 1 -0.000178453 -0.000139764 -0.000146569 162 1 -0.000021318 0.000065842 -0.000005239 163 1 0.000016755 -0.000051322 0.000003895 164 1 0.000095987 -0.000006080 -0.000015220 165 1 -0.000021161 0.000017736 0.000083551 166 1 -0.000041744 0.000026007 -0.000062849 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312490 RMS 0.000554226 Leave Link 716 at Wed May 11 10:15:02 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.017025614 RMS 0.002380010 Search for a local minimum. Step number 2 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23800D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.18D-03 DEPred=-2.21D-03 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.89D-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 -0.76204. Iteration 1 RMS(Cart)= 0.08876893 RMS(Int)= 0.00082082 Iteration 2 RMS(Cart)= 0.00362079 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ITry= 1 IFail=0 DXMaxC= 4.30D-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 4.61035 0.00544 0.00517 0.00000 0.00517 4.61552 R2 3.52607 0.00785 0.00781 0.00000 0.00781 3.53389 R3 3.53342 0.00191 0.00716 0.00000 0.00716 3.54058 R4 4.33218 -0.00089 0.00494 0.00000 0.00494 4.33712 R5 4.31211 0.00017 0.00369 0.00000 0.00369 4.31579 R6 3.52374 0.00208 0.00673 0.00000 0.00673 3.53047 R7 3.51808 0.00237 0.00760 0.00000 0.00760 3.52568 R8 4.75805 -0.00494 0.00634 0.00000 0.00634 4.76439 R9 2.68442 0.00511 0.00842 0.00000 0.00842 2.69283 R10 2.67685 0.00004 0.00838 0.00000 0.00838 2.68523 R11 2.65025 0.00067 0.00809 0.00000 0.00809 2.65834 R12 2.85538 -0.00052 0.00502 0.00000 0.00502 2.86040 R13 2.06019 0.00010 0.00324 0.00000 0.00324 2.06343 R14 2.63568 -0.00130 0.00764 0.00000 0.00764 2.64332 R15 2.64022 -0.00210 0.00746 0.00000 0.00746 2.64768 R16 2.85476 0.00026 0.00429 0.00000 0.00429 2.85906 R17 2.06009 0.00007 0.00320 0.00000 0.00320 2.06328 R18 2.64197 -0.00013 0.00819 0.00000 0.00819 2.65015 R19 2.83950 -0.00612 0.00494 0.00000 0.00494 2.84444 R20 2.07271 -0.00039 0.00320 0.00000 0.00320 2.07592 R21 2.06941 0.00068 0.00328 0.00000 0.00328 2.07269 R22 2.06678 -0.00090 0.00339 0.00000 0.00339 2.07017 R23 2.08046 -0.00011 0.00317 0.00000 0.00317 2.08364 R24 2.07399 -0.00008 0.00318 0.00000 0.00318 2.07717 R25 2.07500 -0.00006 0.00321 0.00000 0.00321 2.07820 R26 2.06457 -0.00506 0.00319 0.00000 0.00319 2.06776 R27 2.07037 -0.00025 0.00320 0.00000 0.00320 2.07357 R28 2.07548 -0.00011 0.00322 0.00000 0.00322 2.07870 R29 2.66526 0.00069 0.00875 0.00000 0.00875 2.67402 R30 2.69120 0.00135 0.00850 0.00000 0.00850 2.69970 R31 2.65241 0.00010 0.00781 0.00000 0.00781 2.66022 R32 2.84855 -0.00193 0.00526 0.00000 0.00526 2.85381 R33 2.06120 0.00006 0.00320 0.00000 0.00320 2.06440 R34 2.63219 -0.00026 0.00776 0.00000 0.00776 2.63995 R35 2.64666 -0.00037 0.00727 0.00000 0.00727 2.65393 R36 2.85557 0.00022 0.00431 0.00000 0.00431 2.85988 R37 2.06104 0.00005 0.00320 0.00000 0.00320 2.06425 R38 2.63993 0.00017 0.00815 0.00000 0.00815 2.64807 R39 2.85943 0.00039 0.00534 0.00000 0.00534 2.86477 R40 2.06148 -0.00064 0.00315 0.00000 0.00315 2.06462 R41 2.07243 -0.00002 0.00319 0.00000 0.00319 2.07562 R42 2.07417 -0.00037 0.00311 0.00000 0.00311 2.07728 R43 2.07880 -0.00009 0.00317 0.00000 0.00317 2.08198 R44 2.07745 -0.00010 0.00323 0.00000 0.00323 2.08068 R45 2.07315 -0.00008 0.00319 0.00000 0.00319 2.07634 R46 2.07395 0.00029 0.00331 0.00000 0.00331 2.07726 R47 2.07229 -0.00011 0.00314 0.00000 0.00314 2.07542 R48 2.08017 -0.00103 0.00315 0.00000 0.00315 2.08332 R49 2.66633 0.00243 0.00897 0.00000 0.00897 2.67530 R50 2.69353 0.00111 0.00846 0.00000 0.00846 2.70199 R51 2.65102 -0.00010 0.00783 0.00000 0.00783 2.65885 R52 2.84574 0.00126 0.00544 0.00000 0.00544 2.85118 R53 2.06232 0.00005 0.00319 0.00000 0.00319 2.06551 R54 2.63345 -0.00020 0.00774 0.00000 0.00774 2.64119 R55 2.64587 -0.00052 0.00743 0.00000 0.00743 2.65330 R56 2.85600 0.00022 0.00428 0.00000 0.00428 2.86028 R57 2.06164 0.00001 0.00322 0.00000 0.00322 2.06486 R58 2.64150 0.00015 0.00787 0.00000 0.00787 2.64938 R59 2.86197 0.00046 0.00473 0.00000 0.00473 2.86670 R60 2.07633 -0.00068 0.00330 0.00000 0.00330 2.07964 R61 2.07577 0.00046 0.00332 0.00000 0.00332 2.07909 R62 2.06356 0.00034 0.00332 0.00000 0.00332 2.06688 R63 2.08053 -0.00010 0.00321 0.00000 0.00321 2.08374 R64 2.07623 -0.00010 0.00321 0.00000 0.00321 2.07943 R65 2.07403 -0.00007 0.00318 0.00000 0.00318 2.07721 R66 2.07587 -0.00033 0.00321 0.00000 0.00321 2.07908 R67 2.07337 -0.00007 0.00325 0.00000 0.00325 2.07662 R68 2.07754 0.00003 0.00310 0.00000 0.00310 2.08064 R69 2.68871 0.00264 0.00834 0.00000 0.00834 2.69705 R70 2.68485 0.00327 0.00835 0.00000 0.00835 2.69320 R71 2.64681 -0.00018 0.00788 0.00000 0.00788 2.65469 R72 2.86213 0.00066 0.00473 0.00000 0.00473 2.86686 R73 2.06115 0.00002 0.00323 0.00000 0.00323 2.06438 R74 2.63962 -0.00070 0.00745 0.00000 0.00745 2.64707 R75 2.63967 -0.00053 0.00781 0.00000 0.00781 2.64749 R76 2.85580 0.00032 0.00433 0.00000 0.00433 2.86013 R77 2.06141 -0.00002 0.00330 0.00000 0.00330 2.06472 R78 2.64648 0.00048 0.00805 0.00000 0.00805 2.65452 R79 2.85213 0.00105 0.00482 0.00000 0.00482 2.85695 R80 2.07628 -0.00047 0.00308 0.00000 0.00308 2.07937 R81 2.07456 0.00001 0.00325 0.00000 0.00325 2.07781 R82 2.07546 0.00007 0.00313 0.00000 0.00313 2.07859 R83 2.07497 -0.00008 0.00320 0.00000 0.00320 2.07817 R84 2.08145 -0.00007 0.00317 0.00000 0.00317 2.08461 R85 2.07499 -0.00010 0.00319 0.00000 0.00319 2.07818 R86 2.07276 -0.00068 0.00315 0.00000 0.00315 2.07591 R87 2.06953 0.00093 0.00342 0.00000 0.00342 2.07295 R88 2.06756 0.00080 0.00318 0.00000 0.00318 2.07074 R89 2.07459 -0.00009 0.00320 0.00000 0.00320 2.07779 R90 2.85565 0.00022 0.00428 0.00000 0.00428 2.85993 R91 2.08090 -0.00010 0.00321 0.00000 0.00321 2.08411 R92 2.07554 -0.00010 0.00320 0.00000 0.00320 2.07875 R93 2.63559 0.00005 0.00760 0.00000 0.00760 2.64318 R94 2.63941 0.00002 0.00744 0.00000 0.00744 2.64685 R95 2.65186 0.00011 0.00787 0.00000 0.00787 2.65973 R96 2.06130 0.00003 0.00327 0.00000 0.00327 2.06456 R97 2.06116 0.00005 0.00323 0.00000 0.00323 2.06439 R98 2.64298 0.00023 0.00803 0.00000 0.00803 2.65101 R99 2.68610 0.00043 0.00832 0.00000 0.00832 2.69441 R100 2.85653 0.00026 0.00503 0.00000 0.00503 2.86155 R101 2.69803 0.00072 0.00817 0.00000 0.00817 2.70619 R102 2.86326 0.00048 0.00476 0.00000 0.00476 2.86802 R103 3.51057 0.00016 0.00679 0.00000 0.00679 3.51736 R104 2.07612 -0.00027 0.00323 0.00000 0.00323 2.07935 R105 2.07409 0.00003 0.00325 0.00000 0.00325 2.07734 R106 2.07004 0.00066 0.00341 0.00000 0.00341 2.07345 R107 2.07513 -0.00019 0.00325 0.00000 0.00325 2.07838 R108 2.07348 -0.00009 0.00322 0.00000 0.00322 2.07670 R109 2.07803 -0.00009 0.00313 0.00000 0.00313 2.08116 R110 4.33814 -0.00106 -0.00087 0.00000 -0.00087 4.33728 R111 3.50648 -0.00054 0.00682 0.00000 0.00682 3.51330 R112 4.38303 -0.00182 0.00447 0.00000 0.00447 4.38750 R113 2.68975 0.00103 0.00867 0.00000 0.00867 2.69843 R114 2.68230 0.00139 0.00833 0.00000 0.00833 2.69063 R115 3.50697 0.00176 0.00779 0.00000 0.00779 3.51476 R116 3.55404 -0.00029 0.00735 0.00000 0.00735 3.56138 R117 2.64109 0.00011 0.00835 0.00000 0.00835 2.64944 R118 2.85139 0.00179 0.00526 0.00000 0.00526 2.85666 R119 2.65083 0.00038 0.00797 0.00000 0.00797 2.65880 R120 2.85019 0.00093 0.00491 0.00000 0.00491 2.85510 R121 2.69231 0.00238 0.00875 0.00000 0.00874 2.70105 R122 2.68478 0.00075 0.00864 0.00000 0.00863 2.69341 R123 2.68611 0.00098 0.00829 0.00000 0.00829 2.69441 R124 2.69280 -0.00010 0.00846 0.00000 0.00846 2.70126 R125 2.06131 0.00006 0.00318 0.00000 0.00318 2.06448 R126 2.64272 -0.00003 0.00770 0.00000 0.00770 2.65042 R127 2.06979 -0.00082 0.00312 0.00000 0.00312 2.07291 R128 2.07323 -0.00010 0.00328 0.00000 0.00328 2.07651 R129 2.07369 -0.00013 0.00320 0.00000 0.00320 2.07688 R130 2.63617 0.00039 0.00768 0.00000 0.00768 2.64385 R131 2.06108 0.00005 0.00323 0.00000 0.00323 2.06431 R132 2.07280 -0.00033 0.00305 0.00000 0.00305 2.07585 R133 2.07273 0.00021 0.00332 0.00000 0.00332 2.07606 R134 2.06565 0.00096 0.00328 0.00000 0.00328 2.06893 R135 2.64085 0.00110 0.00859 0.00000 0.00859 2.64945 R136 2.85765 0.00006 0.00519 0.00000 0.00519 2.86285 R137 2.65125 -0.00006 0.00808 0.00000 0.00808 2.65933 R138 2.85755 0.00036 0.00501 0.00000 0.00501 2.86256 R139 2.65127 0.00038 0.00804 0.00000 0.00804 2.65931 R140 2.85085 0.00013 0.00473 0.00000 0.00473 2.85558 R141 2.64468 0.00012 0.00840 0.00000 0.00840 2.65308 R142 2.85181 0.00131 0.00492 0.00000 0.00492 2.85674 R143 2.85559 0.00028 0.00426 0.00000 0.00426 2.85985 R144 2.05921 0.00016 0.00318 0.00000 0.00318 2.06239 R145 2.63620 0.00014 0.00770 0.00000 0.00770 2.64390 R146 2.07282 -0.00097 0.00329 0.00000 0.00329 2.07611 R147 2.06935 0.00016 0.00309 0.00000 0.00309 2.07244 R148 2.07420 0.00015 0.00321 0.00000 0.00321 2.07741 R149 2.63500 -0.00026 0.00760 0.00000 0.00760 2.64260 R150 2.06034 0.00007 0.00325 0.00000 0.00325 2.06358 R151 2.07074 -0.00050 0.00343 0.00000 0.00343 2.07417 R152 2.07343 -0.00003 0.00317 0.00000 0.00317 2.07661 R153 2.06828 0.00052 0.00310 0.00000 0.00310 2.07138 R154 2.05999 0.00004 0.00323 0.00000 0.00323 2.06322 R155 2.63415 0.00019 0.00760 0.00000 0.00760 2.64176 R156 2.06559 0.00056 0.00331 0.00000 0.00331 2.06890 R157 2.07302 -0.00006 0.00316 0.00000 0.00316 2.07619 R158 2.07218 -0.00049 0.00306 0.00000 0.00306 2.07524 R159 2.63541 0.00033 0.00781 0.00000 0.00781 2.64322 R160 2.06016 0.00007 0.00323 0.00000 0.00323 2.06339 R161 2.06982 0.00006 0.00331 0.00000 0.00331 2.07313 R162 2.07248 -0.00006 0.00323 0.00000 0.00323 2.07571 R163 2.07393 0.00007 0.00315 0.00000 0.00315 2.07708 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-0.00007 -0.00160 0.00000 -0.00160 -2.46291 D405 -0.34754 -0.00007 -0.00097 0.00000 -0.00097 -0.34851 D406 -1.37705 0.00007 0.00187 0.00000 0.00187 -1.37517 D407 0.70233 0.00006 0.00134 0.00000 0.00134 0.70367 D408 2.81610 0.00006 0.00197 0.00000 0.00197 2.81807 Item Value Threshold Converged? Maximum Force 0.017026 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.430129 0.001800 NO RMS Displacement 0.091740 0.001200 NO Predicted change in Energy=-2.814077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 10:15:16 2016, MaxMem= 2147483648 cpu: 100.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.10D-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 15 0 -0.495874 0.152989 1.703285 2 15 0 3.413101 0.738214 1.254451 3 14 0 1.693926 -0.759361 1.122028 4 6 0 -1.173901 1.716488 2.473250 5 6 0 -2.493299 1.710955 3.011531 6 6 0 -3.026666 2.914777 3.506742 7 1 0 -4.043115 2.902855 3.905458 8 6 0 -2.314841 4.118792 3.490625 9 6 0 -1.016321 4.100799 2.964723 10 1 0 -0.432677 5.023247 2.940852 11 6 0 -0.434819 2.930007 2.456951 12 6 0 -3.383142 0.488128 3.075054 13 1 0 -3.085842 -0.184773 3.890885 14 1 0 -4.425725 0.789155 3.234486 15 1 0 -3.349448 -0.090571 2.145502 16 6 0 -2.938674 5.404714 3.986856 17 1 0 -3.371291 5.978364 3.150480 18 1 0 -3.747114 5.204802 4.704265 19 1 0 -2.190859 6.048550 4.472316 20 6 0 0.965706 3.003509 1.910330 21 1 0 1.010445 2.577847 0.903299 22 1 0 1.323977 4.039563 1.862645 23 1 0 1.664193 2.428733 2.536230 24 6 0 -0.856079 -1.147895 3.002631 25 6 0 -1.693519 -2.269616 2.795892 26 6 0 -1.826516 -3.223162 3.822907 27 1 0 -2.472872 -4.086575 3.649275 28 6 0 -1.162956 -3.100098 5.046082 29 6 0 -0.333979 -1.981993 5.233082 30 1 0 0.202271 -1.865765 6.177625 31 6 0 -0.157698 -1.008116 4.241051 32 6 0 -2.494710 -2.506172 1.537817 33 1 0 -2.124333 -1.930153 0.686527 34 1 0 -2.471903 -3.568911 1.261266 35 1 0 -3.546947 -2.224954 1.686345 36 6 0 -1.311426 -4.142090 6.133530 37 1 0 -0.355160 -4.656259 6.320624 38 1 0 -1.621583 -3.681701 7.084400 39 1 0 -2.057303 -4.900518 5.858378 40 6 0 0.780834 0.145874 4.533678 41 1 0 0.252270 1.109684 4.529557 42 1 0 1.253092 0.012862 5.516262 43 1 0 1.583501 0.215933 3.781212 44 6 0 3.942290 2.418009 0.631085 45 6 0 3.319160 3.168211 -0.395141 46 6 0 3.777237 4.466630 -0.684864 47 1 0 3.283254 5.028575 -1.481667 48 6 0 4.852115 5.046471 -0.005255 49 6 0 5.480150 4.284471 0.992910 50 1 0 6.330621 4.708188 1.532448 51 6 0 5.045981 2.995528 1.333051 52 6 0 2.206478 2.632066 -1.261691 53 1 0 1.341207 3.312005 -1.252786 54 1 0 2.545016 2.540235 -2.304484 55 1 0 1.861748 1.645315 -0.939566 56 6 0 5.316707 6.452952 -0.316596 57 1 0 4.957829 7.166412 0.443701 58 1 0 6.415199 6.516655 -0.327213 59 1 0 4.940072 6.789558 -1.292872 60 6 0 5.786678 2.263004 2.435792 61 1 0 6.250214 1.336525 2.065369 62 1 0 6.574738 2.901667 2.858460 63 1 0 5.099652 1.968454 3.244181 64 6 0 4.777253 -0.427258 0.742950 65 6 0 5.202876 -1.412510 1.683736 66 6 0 6.185245 -2.345237 1.311660 67 1 0 6.494439 -3.097930 2.040518 68 6 0 6.785961 -2.330280 0.046326 69 6 0 6.393487 -1.327989 -0.850417 70 1 0 6.861992 -1.281674 -1.836387 71 6 0 5.405503 -0.380420 -0.535427 72 6 0 4.645864 -1.494023 3.092497 73 1 0 3.599919 -1.835748 3.091986 74 1 0 5.240403 -2.192201 3.699159 75 1 0 4.651386 -0.504716 3.573237 76 6 0 7.808604 -3.374467 -0.346863 77 1 0 8.369332 -3.733481 0.528393 78 1 0 7.321454 -4.251329 -0.805878 79 1 0 8.525032 -2.976135 -1.079981 80 6 0 5.064633 0.651212 -1.586703 81 1 0 5.428357 1.647796 -1.301613 82 1 0 5.515227 0.375009 -2.547948 83 1 0 3.981256 0.726824 -1.732732 84 1 0 -5.227125 6.308157 -3.479239 85 6 0 -5.342434 5.409982 -4.102883 86 6 0 -4.759690 4.191210 -3.420671 87 1 0 -4.837062 5.606965 -5.063144 88 1 0 -6.411922 5.271834 -4.320068 89 6 0 -3.765000 4.310411 -2.444566 90 6 0 -5.185023 2.899609 -3.756349 91 6 0 -3.189518 3.198513 -1.801549 92 1 0 -3.430567 5.308321 -2.151428 93 1 0 -5.966615 2.772746 -4.508961 94 6 0 -4.633946 1.754258 -3.162647 95 6 0 -3.618075 1.887288 -2.162100 96 6 0 -2.158880 3.506061 -0.735617 97 6 0 -5.168039 0.408113 -3.616548 98 15 0 -2.982635 0.258525 -1.523495 99 1 0 -1.135154 3.305402 -1.085594 100 1 0 -2.215481 4.564840 -0.445435 101 1 0 -2.293640 2.906256 0.173213 102 1 0 -5.707004 -0.108380 -2.808846 103 1 0 -5.854994 0.534959 -4.464884 104 1 0 -4.348158 -0.260303 -3.922953 105 14 0 -0.934938 0.517780 -0.519698 106 6 0 -4.399993 -0.462916 -0.560643 107 15 0 0.501274 -1.227914 -1.049266 108 6 0 -4.673592 -1.852354 -0.744041 109 6 0 -5.265142 0.299195 0.274798 110 6 0 1.654278 -0.904242 -2.472350 111 6 0 -0.097736 -2.984260 -1.378156 112 6 0 -5.759481 -2.441320 -0.080997 113 6 0 -3.813368 -2.734717 -1.619610 114 6 0 -6.341830 -0.340510 0.915975 115 6 0 -5.085415 1.777700 0.528559 116 6 0 2.797567 -1.757026 -2.565344 117 6 0 1.461970 0.106923 -3.458259 118 6 0 0.027932 -4.040339 -0.428491 119 6 0 -0.708796 -3.269114 -2.638624 120 1 0 -5.946805 -3.507120 -0.230942 121 6 0 -6.605643 -1.705784 0.761689 122 1 0 -2.805736 -2.854654 -1.202998 123 1 0 -4.253894 -3.736760 -1.716022 124 1 0 -3.686524 -2.303823 -2.622669 125 1 0 -6.989704 0.255445 1.562819 126 1 0 -5.391645 2.378561 -0.338546 127 1 0 -5.682275 2.091353 1.395914 128 1 0 -4.037785 2.021413 0.732827 129 6 0 3.698485 -1.584857 -3.625712 130 6 0 3.111605 -2.852792 -1.567466 131 6 0 2.422440 0.253127 -4.476342 132 6 0 0.266588 1.035254 -3.520601 133 6 0 -0.480980 -5.313939 -0.743595 134 6 0 0.722611 -3.907749 0.906907 135 6 0 -1.163456 -4.569511 -2.909423 136 6 0 -0.965436 -2.225891 -3.702165 137 6 0 -7.756187 -2.374318 1.482521 138 1 0 4.567196 -2.243340 -3.678877 139 6 0 3.543148 -0.576433 -4.583002 140 1 0 2.370889 -3.662982 -1.611281 141 1 0 4.106310 -3.270447 -1.764569 142 1 0 3.126389 -2.467458 -0.537998 143 1 0 2.269739 1.035934 -5.222239 144 1 0 0.288829 1.788195 -2.722279 145 1 0 0.250560 1.565039 -4.483220 146 1 0 -0.682563 0.496106 -3.420989 147 1 0 -0.384526 -6.107014 0.000567 148 6 0 -1.076772 -5.605880 -1.974077 149 1 0 0.286679 -3.126439 1.537891 150 1 0 0.658983 -4.852287 1.464468 151 1 0 1.783913 -3.655359 0.780771 152 1 0 -1.627000 -4.763183 -3.878889 153 1 0 -0.035748 -1.851903 -4.148644 154 1 0 -1.586589 -2.648007 -4.503732 155 1 0 -1.509894 -1.373660 -3.271609 156 1 0 -8.380478 -2.952725 0.783962 157 1 0 -7.389738 -3.078945 2.246721 158 1 0 -8.395401 -1.634782 1.984678 159 6 0 4.579094 -0.364210 -5.663664 160 6 0 -1.635843 -6.978854 -2.274311 161 1 0 5.420975 0.236504 -5.280292 162 1 0 4.993302 -1.321086 -6.013324 163 1 0 4.156220 0.170831 -6.525623 164 1 0 -2.730404 -6.993381 -2.142679 165 1 0 -1.429716 -7.274199 -3.313654 166 1 0 -1.209513 -7.738477 -1.604209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0303684 0.0218733 0.0205135 Leave Link 202 at Wed May 11 10:15:17 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16835.1595107729 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= 166 NActive= 166 NUniq= 166 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= -0.4536073386 Hartrees. Nuclear repulsion after empirical dispersion term = 16834.7059034343 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 10:15:17 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.48D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.92D-07 NDBF= 10330 NBFD= 10330 NRank= 10220 NBFDU= 10220 S*AI*S= 17.3030069366 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1863 1885 1885 1893 1896 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 10:30:51 2016, MaxMem= 2147483648 cpu: 7439.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 10:30:54 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000337 -0.000241 0.000352 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000261 0.000776 -0.001216 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.38D-01 Max alpha theta= 3.247 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 10:31:39 2016, MaxMem= 2147483648 cpu: 310.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89599864255 DIIS: error= 3.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89599864255 IErMin= 1 ErrMin= 3.98D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 65.097 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.96D-03 OVMax= 1.22D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -4739.89602550180 Delta-E= -0.000026859248 Rises=F Damp=F DIIS: error= 9.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89602550180 IErMin= 2 ErrMin= 9.79D-06 ErrMax= 9.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-01 0.922D+00 Coeff: 0.784D-01 0.922D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=5.52D-04 DE=-2.69D-05 OVMax= 1.45D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89670148108 Delta-E= -0.000675979281 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89670148108 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=5.52D-04 DE=-6.76D-04 OVMax= 4.00D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -4739.89660305208 Delta-E= 0.000098429009 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89670148108 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 2.42D-05 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: 0.714D+00 0.286D+00 Coeff-En: 0.798D+00 0.202D+00 Coeff: 0.758D+00 0.242D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=1.15D-03 DE= 9.84D-05 OVMax= 3.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 9.35D-01 E= -4739.89672845769 Delta-E= -0.000125405619 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89672845769 IErMin= 3 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00 0.130D+00 0.763D+00 Coeff: 0.107D+00 0.130D+00 0.763D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=4.83D-04 DE=-1.25D-04 OVMax= 7.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 9.54D-01 9.23D-01 E= -4739.89672601862 Delta-E= 0.000002439076 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89672845769 IErMin= 3 ErrMin= 2.74D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.688D-01 0.606D+00 0.329D+00 Coeff: -0.354D-02 0.688D-01 0.606D+00 0.329D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.70D-04 DE= 2.44D-06 OVMax= 5.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 9.59D-01 9.25D-01 3.61D-01 E= -4739.89673166399 Delta-E= -0.000005645375 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89673166399 IErMin= 5 ErrMin= 7.13D-06 ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-02 0.421D-01 0.397D+00 0.240D+00 0.329D+00 Coeff: -0.834D-02 0.421D-01 0.397D+00 0.240D+00 0.329D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=3.22D-05 DE=-5.65D-06 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 9.60D-01 9.18D-01 4.06D-01 6.42D-01 E= -4739.89673195702 Delta-E= -0.000000293025 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89673195702 IErMin= 6 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.171D-01 0.172D+00 0.109D+00 0.211D+00 0.495D+00 Coeff: -0.427D-02 0.171D-01 0.172D+00 0.109D+00 0.211D+00 0.495D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=1.27D-05 DE=-2.93D-07 OVMax= 4.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 9.60D-01 9.24D-01 4.01D-01 6.58D-01 CP: 7.24D-01 E= -4739.89673196878 Delta-E= -0.000000011758 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89673196878 IErMin= 7 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.599D-02 0.657D-01 0.437D-01 0.106D+00 0.378D+00 Coeff-Com: 0.402D+00 Coeff: -0.186D-02 0.599D-02 0.657D-01 0.437D-01 0.106D+00 0.378D+00 Coeff: 0.402D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=5.23D-06 DE=-1.18D-08 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 9.60D-01 9.23D-01 4.02D-01 6.46D-01 CP: 7.52D-01 5.75D-01 E= -4739.89673197202 Delta-E= -0.000000003241 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89673197202 IErMin= 8 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.199D-02 0.237D-01 0.165D-01 0.472D-01 0.202D+00 Coeff-Com: 0.298D+00 0.411D+00 Coeff: -0.780D-03 0.199D-02 0.237D-01 0.165D-01 0.472D-01 0.202D+00 Coeff: 0.298D+00 0.411D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.26D-06 DE=-3.24D-09 OVMax= 1.16D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 9.61D-01 9.23D-01 4.00D-01 6.48D-01 CP: 7.62D-01 6.52D-01 6.07D-01 E= -4739.89673197317 Delta-E= -0.000000001150 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89673197317 IErMin= 9 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 6.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.577D-03 0.757D-02 0.553D-02 0.188D-01 0.927D-01 Coeff-Com: 0.163D+00 0.324D+00 0.388D+00 Coeff: -0.305D-03 0.577D-03 0.757D-02 0.553D-02 0.188D-01 0.927D-01 Coeff: 0.163D+00 0.324D+00 0.388D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=1.29D-06 DE=-1.15D-09 OVMax= 4.94D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.07D-09 CP: 1.00D+00 9.61D-01 9.23D-01 4.01D-01 6.49D-01 CP: 7.57D-01 6.43D-01 7.12D-01 5.09D-01 E= -4739.89673197425 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 7.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89673197425 IErMin=10 ErrMin= 7.06D-08 ErrMax= 7.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.152D-03 0.231D-02 0.181D-02 0.736D-02 0.404D-01 Coeff-Com: 0.801D-01 0.184D+00 0.293D+00 0.390D+00 Coeff: -0.120D-03 0.152D-03 0.231D-02 0.181D-02 0.736D-02 0.404D-01 Coeff: 0.801D-01 0.184D+00 0.293D+00 0.390D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=3.77D-07 DE=-1.08D-09 OVMax= 1.30D-06 SCF Done: E(RB97D) = -4739.89673197 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0033 KE= 4.724237014415D+03 PE=-4.478946762504D+04 EE= 1.849062797522D+04 Leave Link 502 at Wed May 11 10:47:09 2016, MaxMem= 2147483648 cpu: 7327.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 10:47:22 2016, MaxMem= 2147483648 cpu: 28.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 10:47:23 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 10:50:09 2016, MaxMem= 2147483648 cpu: 1323.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.52134149D-01-4.13837788D-01-9.02244360D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000627731 0.000166352 0.000721318 2 15 0.001470876 0.000182260 -0.001131724 3 14 -0.000560473 0.000850796 -0.000988516 4 6 -0.000782292 0.001661055 0.000309199 5 6 0.000883074 0.001955861 0.000100155 6 6 0.002211534 -0.000089941 -0.000796798 7 1 0.001029789 -0.000005539 -0.000417656 8 6 0.000809984 -0.001785092 -0.000976277 9 6 -0.001075322 -0.002183055 0.000042300 10 1 -0.000578363 -0.000941751 0.000006850 11 6 -0.001658443 0.000147262 0.000883447 12 6 -0.000664787 0.000265928 -0.000778627 13 1 -0.000354288 0.000837517 -0.000783643 14 1 0.000960251 0.000000425 -0.000035362 15 1 -0.000121978 0.000858592 0.000931211 16 6 -0.000154274 0.000324611 0.000105847 17 1 0.000485264 -0.000699741 0.000716563 18 1 0.000868707 0.000040804 -0.000703578 19 1 -0.000649387 -0.000780301 -0.000474344 20 6 -0.000262505 0.000044005 -0.000190910 21 1 -0.000513839 0.000409408 0.002069214 22 1 -0.000554008 -0.001028431 0.000165996 23 1 -0.000918747 0.000525823 -0.000423514 24 6 0.000082878 -0.001981985 0.000833520 25 6 0.001034527 0.000094041 0.001796653 26 6 0.001402257 0.001903021 0.000383590 27 1 0.000655455 0.000861831 0.000206692 28 6 0.000140245 0.001265171 -0.001721805 29 6 -0.001018644 -0.000000869 -0.002144206 30 1 -0.000508528 -0.000076863 -0.000985130 31 6 -0.001079164 -0.001645385 0.000145765 32 6 0.000487321 -0.000096358 -0.000061225 33 1 -0.000294631 -0.000464395 0.001158059 34 1 -0.000010707 0.001001842 0.000501938 35 1 0.001104133 -0.000331503 -0.000010246 36 6 -0.000005887 -0.000226705 0.000303919 37 1 -0.000882354 0.000597863 -0.000323507 38 1 0.000280059 -0.000317150 -0.001052925 39 1 0.000722080 0.000847490 0.000138413 40 6 0.000014150 0.000020546 -0.000066910 41 1 0.000393855 -0.000991317 -0.000094469 42 1 -0.000590500 -0.000007762 -0.000950802 43 1 -0.001008365 -0.000002319 0.000837279 44 6 0.000250859 0.002149922 -0.000429827 45 6 0.001874035 0.000840731 0.000951103 46 6 0.001062347 -0.001383559 0.001709769 47 1 0.000522638 -0.000541881 0.000808721 48 6 -0.000807465 -0.001885484 0.000413518 49 6 -0.001838979 -0.001019261 -0.001083115 50 1 -0.000880332 -0.000474412 -0.000509019 51 6 -0.000693901 0.001168668 -0.001549868 52 6 0.000378916 -0.000243867 -0.000543132 53 1 0.001048429 -0.000709292 -0.000041877 54 1 -0.000109613 0.000175232 0.001018107 55 1 0.000405170 0.000910525 -0.000167777 56 6 0.000158288 0.000388029 -0.000048558 57 1 0.000253028 -0.000883779 -0.000661125 58 1 -0.001101030 -0.000238793 -0.000007009 59 1 0.000340173 -0.000494793 0.000946272 60 6 0.000137017 -0.000106089 0.000145266 61 1 -0.000501793 0.000989077 0.000356380 62 1 -0.000876263 -0.000482375 -0.000575572 63 1 0.000567621 0.000244437 -0.000883508 64 6 0.000847814 -0.001527874 -0.000462671 65 6 0.000849484 -0.000227193 -0.001767164 66 6 -0.000772367 0.001722824 -0.001462397 67 1 -0.000324572 0.000787494 -0.000723473 68 6 -0.001524283 0.001407474 0.000407327 69 6 -0.001029121 -0.000050504 0.002184551 70 1 -0.000517222 -0.000067882 0.001026541 71 6 0.000892627 -0.001524487 0.001320378 72 6 0.000110566 -0.000124920 0.000185542 73 1 0.001122165 0.000329028 0.000005988 74 1 -0.000457306 0.000695248 -0.000762129 75 1 0.000000256 -0.000881945 -0.000548517 76 6 0.000263537 -0.000277347 -0.000117090 77 1 -0.000616149 0.000492293 -0.000793123 78 1 0.000307590 0.000941026 0.000476320 79 1 -0.000772550 -0.000242362 0.000784584 80 6 -0.000382819 -0.000532168 -0.000664095 81 1 -0.000269502 -0.001140548 -0.000487526 82 1 -0.000292753 0.000021235 0.000831410 83 1 0.000753259 -0.000185163 0.000216638 84 1 -0.000074492 -0.001005645 -0.000497299 85 6 -0.000180421 0.000323997 -0.000213579 86 6 0.000882990 -0.001714521 0.001017891 87 1 -0.000362403 -0.000370387 0.001001361 88 1 0.001080615 0.000021014 0.000330363 89 6 -0.000616612 -0.002089108 -0.000665558 90 6 0.001772417 0.000142198 0.001651312 91 6 -0.001244932 0.000079637 -0.001597823 92 1 -0.000335921 -0.001039777 -0.000292424 93 1 0.000820067 0.000090041 0.000758204 94 6 0.000204900 0.001916574 0.000328687 95 6 -0.000470933 0.001628540 -0.001004890 96 6 0.000061151 -0.000087538 0.000388182 97 6 -0.000102801 -0.000257334 -0.000063564 98 15 -0.002032121 0.000806678 0.000025817 99 1 -0.001164040 0.000204911 0.000213340 100 1 -0.000113851 -0.001021579 -0.000454512 101 1 -0.000166271 0.000518272 -0.000839861 102 1 0.000573478 0.000654748 -0.000769766 103 1 0.000754875 0.000098675 0.000858691 104 1 -0.000723519 0.000709356 0.000399401 105 14 0.000676193 -0.001105471 0.001273481 106 6 -0.001445259 -0.001031671 0.000856126 107 15 0.000388134 -0.000336393 -0.000926427 108 6 -0.001258534 0.000741298 0.001373708 109 6 -0.000228020 -0.002040686 0.000132258 110 6 0.001092459 0.000282088 -0.001349833 111 6 -0.000898864 -0.001921977 -0.000186540 112 6 0.000536932 0.002503303 0.000117331 113 6 0.000123857 -0.000041120 -0.000154575 114 6 0.001383176 -0.001221923 -0.001524621 115 6 0.000262923 0.000017333 0.000760992 116 6 0.000177270 0.001519608 -0.001522122 117 6 0.001937679 -0.000932070 -0.000219898 118 6 -0.000916632 -0.000607345 -0.001639142 119 6 -0.000208127 -0.001708991 0.001255590 120 1 0.000218380 0.001066177 0.000126931 121 6 0.001679416 0.000911073 -0.001002567 122 1 -0.000961473 0.000182828 -0.000630960 123 1 0.000307278 0.001102180 0.000197825 124 1 -0.000227151 -0.000316916 0.001045829 125 1 0.000666383 -0.000593005 -0.000680175 126 1 0.000212272 -0.000681188 0.000878439 127 1 0.000466785 -0.000528683 -0.000870257 128 1 -0.000669289 -0.000371661 -0.000231102 129 6 -0.001538392 0.001825893 0.000709453 130 6 0.000165023 0.000133243 0.000222657 131 6 0.000222268 -0.001651621 0.001614840 132 6 -0.000257616 -0.000110966 0.000176160 133 6 -0.000151614 0.001706083 -0.001588935 134 6 -0.000031154 -0.000002161 0.000257795 135 6 0.001148237 0.000610429 0.002152903 136 6 -0.000111243 0.000154708 0.000007105 137 6 -0.000281477 -0.000228338 0.000184248 138 1 -0.000890711 0.000590952 0.000080577 139 6 -0.001313889 -0.000062692 0.001830040 140 1 0.001034970 0.000894362 -0.000059596 141 1 -0.000922785 0.000475854 -0.000043833 142 1 -0.000229453 -0.000134767 -0.001080866 143 1 0.000139099 -0.000792513 0.000779501 144 1 0.000175300 -0.000839276 -0.001022531 145 1 0.000129741 -0.000609731 0.000909316 146 1 0.000867904 0.000309402 -0.000119062 147 1 -0.000109259 0.000825486 -0.000755443 148 6 0.000660907 0.002124545 0.000480907 149 1 0.000291075 -0.000690121 -0.000683934 150 1 -0.000051267 0.000854858 -0.000720911 151 1 -0.001123927 -0.000271077 0.000006104 152 1 0.000446084 0.000241775 0.000990037 153 1 -0.000882063 -0.000437809 0.000563106 154 1 0.000648906 0.000250769 0.000901812 155 1 0.000737750 -0.000625575 -0.000457561 156 1 0.000695168 0.000679869 0.000562776 157 1 -0.000185261 0.000762005 -0.000789370 158 1 0.000729916 -0.000626299 -0.000571057 159 6 0.000225267 0.000020367 -0.000248764 160 6 -0.000154134 -0.000294858 -0.000125819 161 1 -0.000913661 -0.000575887 -0.000261680 162 1 -0.000548295 0.000885393 0.000420818 163 1 0.000268554 -0.000575629 0.000929311 164 1 0.001094912 0.000182402 -0.000067542 165 1 -0.000093840 0.000415403 0.001043407 166 1 -0.000308024 0.000866678 -0.000625826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503303 RMS 0.000857115 Leave Link 716 at Wed May 11 10:50:09 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.003935470 RMS 0.001077819 Search for a local minimum. Step number 3 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10778D-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 --- 0.00221 0.00230 0.00230 0.00230 0.00242 Eigenvalues --- 0.00257 0.00329 0.00340 0.00360 0.00466 Eigenvalues --- 0.00521 0.00530 0.00531 0.00541 0.00553 Eigenvalues --- 0.00557 0.00566 0.00572 0.00577 0.00578 Eigenvalues --- 0.00579 0.00579 0.00580 0.00585 0.00591 Eigenvalues --- 0.00597 0.00598 0.00600 0.00600 0.00607 Eigenvalues --- 0.00611 0.00620 0.00638 0.00686 0.00915 Eigenvalues --- 0.01117 0.01158 0.01171 0.01212 0.01255 Eigenvalues --- 0.01269 0.01288 0.01299 0.01305 0.01309 Eigenvalues --- 0.01318 0.01321 0.01323 0.01330 0.01336 Eigenvalues --- 0.01342 0.01347 0.01360 0.01375 0.01378 Eigenvalues --- 0.01394 0.01405 0.01418 0.01459 0.01464 Eigenvalues --- 0.01464 0.01466 0.01468 0.01472 0.01472 Eigenvalues --- 0.01475 0.01506 0.01717 0.01741 0.01761 Eigenvalues --- 0.01767 0.01780 0.01796 0.01808 0.01813 Eigenvalues --- 0.01890 0.01937 0.01943 0.01949 0.01950 Eigenvalues --- 0.01957 0.01964 0.01967 0.02026 0.02028 Eigenvalues --- 0.02031 0.02031 0.02031 0.02032 0.02032 Eigenvalues --- 0.02034 0.02035 0.02036 0.02037 0.02041 Eigenvalues --- 0.02045 0.02049 0.02050 0.02053 0.02055 Eigenvalues --- 0.02058 0.02060 0.02064 0.02064 0.02065 Eigenvalues --- 0.02070 0.02078 0.02159 0.02281 0.02866 Eigenvalues --- 0.03371 0.04224 0.04598 0.04734 0.05459 Eigenvalues --- 0.06416 0.06890 0.06930 0.06942 0.06952 Eigenvalues --- 0.06978 0.07004 0.07005 0.07021 0.07032 Eigenvalues --- 0.07035 0.07037 0.07051 0.07051 0.07053 Eigenvalues --- 0.07053 0.07055 0.07061 0.07062 0.07064 Eigenvalues --- 0.07075 0.07078 0.07085 0.07101 0.07102 Eigenvalues --- 0.07111 0.07112 0.07120 0.07128 0.07128 Eigenvalues --- 0.07133 0.07133 0.07134 0.07136 0.07142 Eigenvalues --- 0.07148 0.07151 0.07156 0.07173 0.07175 Eigenvalues --- 0.07177 0.07183 0.07196 0.07207 0.07208 Eigenvalues --- 0.07212 0.07242 0.07247 0.07316 0.07786 Eigenvalues --- 0.08849 0.09705 0.09917 0.10807 0.11746 Eigenvalues --- 0.11930 0.14521 0.14843 0.15228 0.15794 Eigenvalues --- 0.15935 0.15990 0.15993 0.15996 0.15997 Eigenvalues --- 0.15997 0.15997 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16347 0.16862 0.17759 Eigenvalues --- 0.19199 0.20114 0.20436 0.21040 0.21198 Eigenvalues --- 0.21387 0.21556 0.21784 0.21845 0.22264 Eigenvalues --- 0.22469 0.23416 0.23428 0.23435 0.23437 Eigenvalues --- 0.23438 0.23439 0.23439 0.23440 0.23468 Eigenvalues --- 0.23471 0.23473 0.23477 0.23478 0.23479 Eigenvalues --- 0.23481 0.23481 0.24067 0.24935 0.24936 Eigenvalues --- 0.24948 0.24953 0.24963 0.24970 0.24974 Eigenvalues --- 0.24978 0.24978 0.24980 0.24982 0.24983 Eigenvalues --- 0.24984 0.24985 0.24987 0.24991 0.24992 Eigenvalues --- 0.24993 0.24993 0.24994 0.24995 0.24995 Eigenvalues --- 0.24996 0.24996 0.24997 0.24997 0.24997 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25032 0.30522 0.30577 0.30601 Eigenvalues --- 0.30687 0.30779 0.30806 0.30855 0.30909 Eigenvalues --- 0.30925 0.30933 0.30941 0.30944 0.30971 Eigenvalues --- 0.31001 0.31032 0.31076 0.31091 0.31096 Eigenvalues --- 0.31132 0.31174 0.31204 0.31344 0.31548 Eigenvalues --- 0.31785 0.33284 0.33300 0.33313 0.33333 Eigenvalues --- 0.33340 0.33347 0.33356 0.33391 0.33438 Eigenvalues --- 0.33484 0.33508 0.33511 0.33520 0.33565 Eigenvalues --- 0.33582 0.33584 0.33586 0.33598 0.33605 Eigenvalues --- 0.33621 0.33624 0.33628 0.33635 0.33643 Eigenvalues --- 0.33652 0.33653 0.33655 0.33664 0.33676 Eigenvalues --- 0.33682 0.33699 0.33703 0.33704 0.33709 Eigenvalues --- 0.33712 0.33716 0.33720 0.33726 0.33732 Eigenvalues --- 0.33736 0.33741 0.33743 0.33746 0.33749 Eigenvalues --- 0.33757 0.33760 0.33768 0.33774 0.33782 Eigenvalues --- 0.33787 0.33792 0.33796 0.33802 0.33815 Eigenvalues --- 0.33827 0.33859 0.33879 0.33921 0.33937 Eigenvalues --- 0.33947 0.33961 0.33970 0.33991 0.34038 Eigenvalues --- 0.34072 0.34111 0.34147 0.34187 0.34204 Eigenvalues --- 0.34289 0.34353 0.34412 0.34446 0.34454 Eigenvalues --- 0.34459 0.34464 0.34469 0.34472 0.34473 Eigenvalues --- 0.34476 0.34481 0.34512 0.34525 0.34532 Eigenvalues --- 0.34538 0.34542 0.34590 0.35732 0.38861 Eigenvalues --- 0.38979 0.39143 0.39167 0.39230 0.39293 Eigenvalues --- 0.39436 0.39654 0.39745 0.39789 0.39849 Eigenvalues --- 0.39914 0.40020 0.40209 0.40477 0.40555 Eigenvalues --- 0.42390 0.42425 0.42491 0.42558 0.42571 Eigenvalues --- 0.42726 0.42860 0.42900 0.44083 0.44106 Eigenvalues --- 0.44109 0.44177 0.44248 0.44321 0.44402 Eigenvalues --- 0.44507 0.44558 0.44606 0.44645 0.44669 Eigenvalues --- 0.44677 0.44696 0.44720 0.45151 0.45239 Eigenvalues --- 0.45320 0.45346 0.45354 0.45427 0.45480 Eigenvalues --- 0.45498 0.55240 RFO step: Lambda=-1.75632638D-02 EMin= 2.21026239D-03 Quartic linear search produced a step of -0.02101. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.07148742 RMS(Int)= 0.00042235 Iteration 2 RMS(Cart)= 0.00119817 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000191 ITry= 1 IFail=0 DXMaxC= 3.40D-01 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 4.61552 0.00055 0.00003 -0.00845 -0.00842 4.60710 R2 3.53389 -0.00010 0.00005 -0.01325 -0.01320 3.52069 R3 3.54058 -0.00126 0.00005 -0.01379 -0.01374 3.52683 R4 4.33712 -0.00162 0.00003 -0.01215 -0.01212 4.32500 R5 4.31579 -0.00136 0.00002 -0.00859 -0.00856 4.30723 R6 3.53047 -0.00131 0.00004 -0.01313 -0.01308 3.51739 R7 3.52568 -0.00100 0.00005 -0.01416 -0.01411 3.51157 R8 4.76439 -0.00229 0.00004 -0.01608 -0.01605 4.74834 R9 2.69283 -0.00221 0.00006 -0.01626 -0.01620 2.67663 R10 2.68523 -0.00348 0.00006 -0.01714 -0.01709 2.66814 R11 2.65834 -0.00347 0.00005 -0.01657 -0.01652 2.64182 R12 2.86040 -0.00151 0.00003 -0.01013 -0.01009 2.85031 R13 2.06343 -0.00111 0.00002 -0.00659 -0.00657 2.05685 R14 2.64332 -0.00378 0.00005 -0.01600 -0.01595 2.62737 R15 2.64768 -0.00388 0.00005 -0.01578 -0.01573 2.63195 R16 2.85906 -0.00129 0.00003 -0.00866 -0.00863 2.85042 R17 2.06328 -0.00111 0.00002 -0.00651 -0.00649 2.05679 R18 2.65015 -0.00378 0.00005 -0.01696 -0.01690 2.63325 R19 2.84444 -0.00269 0.00003 -0.01109 -0.01106 2.83338 R20 2.07592 -0.00119 0.00002 -0.00661 -0.00659 2.06932 R21 2.07269 -0.00092 0.00002 -0.00649 -0.00647 2.06622 R22 2.07017 -0.00125 0.00002 -0.00699 -0.00696 2.06321 R23 2.08364 -0.00110 0.00002 -0.00649 -0.00647 2.07717 R24 2.07717 -0.00110 0.00002 -0.00649 -0.00647 2.07069 R25 2.07820 -0.00111 0.00002 -0.00655 -0.00653 2.07167 R26 2.06776 -0.00208 0.00002 -0.00739 -0.00737 2.06040 R27 2.07357 -0.00116 0.00002 -0.00659 -0.00657 2.06701 R28 2.07870 -0.00110 0.00002 -0.00657 -0.00655 2.07215 R29 2.67402 -0.00367 0.00006 -0.01793 -0.01787 2.65615 R30 2.69970 -0.00328 0.00006 -0.01728 -0.01722 2.68248 R31 2.66022 -0.00346 0.00005 -0.01609 -0.01604 2.64418 R32 2.85381 -0.00203 0.00003 -0.01103 -0.01100 2.84281 R33 2.06440 -0.00110 0.00002 -0.00651 -0.00649 2.05791 R34 2.63995 -0.00363 0.00005 -0.01605 -0.01600 2.62395 R35 2.65393 -0.00334 0.00005 -0.01505 -0.01500 2.63892 R36 2.85988 -0.00130 0.00003 -0.00871 -0.00868 2.85120 R37 2.06425 -0.00111 0.00002 -0.00653 -0.00651 2.05774 R38 2.64807 -0.00370 0.00005 -0.01680 -0.01674 2.63133 R39 2.86477 -0.00153 0.00004 -0.01071 -0.01067 2.85409 R40 2.06462 -0.00125 0.00002 -0.00656 -0.00654 2.05809 R41 2.07562 -0.00110 0.00002 -0.00650 -0.00648 2.06914 R42 2.07728 -0.00114 0.00002 -0.00642 -0.00640 2.07088 R43 2.08198 -0.00110 0.00002 -0.00649 -0.00647 2.07551 R44 2.08068 -0.00112 0.00002 -0.00660 -0.00658 2.07410 R45 2.07634 -0.00111 0.00002 -0.00652 -0.00650 2.06984 R46 2.07726 -0.00106 0.00002 -0.00668 -0.00666 2.07060 R47 2.07542 -0.00110 0.00002 -0.00642 -0.00640 2.06902 R48 2.08332 -0.00131 0.00002 -0.00665 -0.00663 2.07669 R49 2.67530 -0.00370 0.00006 -0.01833 -0.01827 2.65703 R50 2.70199 -0.00333 0.00006 -0.01726 -0.01721 2.68478 R51 2.65885 -0.00356 0.00005 -0.01620 -0.01615 2.64271 R52 2.85118 -0.00147 0.00004 -0.01079 -0.01076 2.84043 R53 2.06551 -0.00110 0.00002 -0.00651 -0.00649 2.05903 R54 2.64119 -0.00355 0.00005 -0.01596 -0.01591 2.62528 R55 2.65330 -0.00337 0.00005 -0.01535 -0.01530 2.63800 R56 2.86028 -0.00129 0.00003 -0.00864 -0.00861 2.85166 R57 2.06486 -0.00112 0.00002 -0.00657 -0.00655 2.05831 R58 2.64938 -0.00353 0.00005 -0.01621 -0.01616 2.63322 R59 2.86670 -0.00134 0.00003 -0.00948 -0.00944 2.85725 R60 2.07964 -0.00126 0.00002 -0.00686 -0.00684 2.07280 R61 2.07909 -0.00101 0.00002 -0.00666 -0.00663 2.07246 R62 2.06688 -0.00100 0.00002 -0.00664 -0.00661 2.06027 R63 2.08374 -0.00111 0.00002 -0.00656 -0.00654 2.07720 R64 2.07943 -0.00112 0.00002 -0.00656 -0.00654 2.07289 R65 2.07721 -0.00111 0.00002 -0.00651 -0.00648 2.07073 R66 2.07908 -0.00117 0.00002 -0.00661 -0.00659 2.07249 R67 2.07662 -0.00113 0.00002 -0.00664 -0.00661 2.07000 R68 2.08064 -0.00107 0.00002 -0.00633 -0.00631 2.07432 R69 2.69705 -0.00291 0.00005 -0.01668 -0.01663 2.68042 R70 2.69320 -0.00246 0.00005 -0.01635 -0.01630 2.67690 R71 2.65469 -0.00365 0.00005 -0.01633 -0.01628 2.63841 R72 2.86686 -0.00133 0.00003 -0.00945 -0.00942 2.85743 R73 2.06438 -0.00112 0.00002 -0.00658 -0.00656 2.05782 R74 2.64707 -0.00363 0.00005 -0.01557 -0.01552 2.63155 R75 2.64749 -0.00367 0.00005 -0.01624 -0.01619 2.63130 R76 2.86013 -0.00128 0.00003 -0.00871 -0.00868 2.85145 R77 2.06472 -0.00115 0.00002 -0.00674 -0.00672 2.05800 R78 2.65452 -0.00346 0.00005 -0.01648 -0.01643 2.63810 R79 2.85695 -0.00113 0.00003 -0.00941 -0.00938 2.84757 R80 2.07937 -0.00117 0.00002 -0.00639 -0.00637 2.07299 R81 2.07781 -0.00111 0.00002 -0.00663 -0.00661 2.07121 R82 2.07859 -0.00103 0.00002 -0.00634 -0.00632 2.07226 R83 2.07817 -0.00111 0.00002 -0.00653 -0.00651 2.07166 R84 2.08461 -0.00108 0.00002 -0.00647 -0.00645 2.07817 R85 2.07818 -0.00111 0.00002 -0.00652 -0.00650 2.07168 R86 2.07591 -0.00125 0.00002 -0.00658 -0.00656 2.06935 R87 2.07295 -0.00085 0.00002 -0.00669 -0.00667 2.06628 R88 2.07074 -0.00079 0.00002 -0.00620 -0.00618 2.06456 R89 2.07779 -0.00111 0.00002 -0.00655 -0.00653 2.07127 R90 2.85993 -0.00129 0.00003 -0.00864 -0.00861 2.85132 R91 2.08411 -0.00111 0.00002 -0.00655 -0.00653 2.07757 R92 2.07875 -0.00112 0.00002 -0.00656 -0.00653 2.07221 R93 2.64318 -0.00348 0.00005 -0.01568 -0.01563 2.62755 R94 2.64685 -0.00338 0.00005 -0.01535 -0.01530 2.63154 R95 2.65973 -0.00350 0.00005 -0.01622 -0.01617 2.64356 R96 2.06456 -0.00113 0.00002 -0.00666 -0.00664 2.05792 R97 2.06439 -0.00112 0.00002 -0.00659 -0.00657 2.05783 R98 2.65101 -0.00359 0.00005 -0.01654 -0.01648 2.63452 R99 2.69441 -0.00341 0.00005 -0.01704 -0.01698 2.67743 R100 2.86155 -0.00151 0.00003 -0.01014 -0.01011 2.85144 R101 2.70619 -0.00322 0.00005 -0.01668 -0.01662 2.68957 R102 2.86802 -0.00137 0.00003 -0.00955 -0.00952 2.85850 R103 3.51736 -0.00146 0.00004 -0.01342 -0.01338 3.50398 R104 2.07935 -0.00119 0.00002 -0.00667 -0.00665 2.07271 R105 2.07734 -0.00110 0.00002 -0.00662 -0.00660 2.07075 R106 2.07345 -0.00096 0.00002 -0.00677 -0.00674 2.06671 R107 2.07838 -0.00115 0.00002 -0.00667 -0.00665 2.07173 R108 2.07670 -0.00112 0.00002 -0.00659 -0.00657 2.07013 R109 2.08116 -0.00108 0.00002 -0.00639 -0.00637 2.07479 R110 4.33728 -0.00065 -0.00001 0.00014 0.00013 4.33741 R111 3.51330 -0.00175 0.00004 -0.01387 -0.01382 3.49947 R112 4.38750 -0.00120 0.00003 -0.00753 -0.00750 4.38000 R113 2.69843 -0.00344 0.00006 -0.01771 -0.01765 2.68077 R114 2.69063 -0.00339 0.00005 -0.01703 -0.01698 2.67365 R115 3.51476 -0.00133 0.00005 -0.01493 -0.01488 3.49989 R116 3.56138 -0.00170 0.00005 -0.01477 -0.01473 3.54666 R117 2.64944 -0.00376 0.00005 -0.01721 -0.01715 2.63228 R118 2.85666 -0.00123 0.00003 -0.01027 -0.01024 2.84642 R119 2.65880 -0.00351 0.00005 -0.01639 -0.01634 2.64246 R120 2.85510 -0.00142 0.00003 -0.00983 -0.00980 2.84529 R121 2.70105 -0.00310 0.00006 -0.01757 -0.01751 2.68354 R122 2.69341 -0.00347 0.00006 -0.01764 -0.01759 2.67582 R123 2.69441 -0.00332 0.00005 -0.01693 -0.01688 2.67753 R124 2.70126 -0.00361 0.00006 -0.01747 -0.01741 2.68385 R125 2.06448 -0.00109 0.00002 -0.00647 -0.00645 2.05803 R126 2.65042 -0.00345 0.00005 -0.01586 -0.01581 2.63460 R127 2.07291 -0.00114 0.00002 -0.00643 -0.00641 2.06651 R128 2.07651 -0.00114 0.00002 -0.00671 -0.00668 2.06982 R129 2.07688 -0.00111 0.00002 -0.00653 -0.00651 2.07038 R130 2.64385 -0.00342 0.00005 -0.01577 -0.01572 2.62812 R131 2.06431 -0.00112 0.00002 -0.00659 -0.00657 2.05774 R132 2.07585 -0.00113 0.00002 -0.00629 -0.00627 2.06958 R133 2.07606 -0.00109 0.00002 -0.00673 -0.00671 2.06935 R134 2.06893 -0.00077 0.00002 -0.00636 -0.00634 2.06259 R135 2.64945 -0.00363 0.00006 -0.01754 -0.01748 2.63197 R136 2.86285 -0.00162 0.00003 -0.01053 -0.01050 2.85235 R137 2.65933 -0.00364 0.00005 -0.01668 -0.01663 2.64270 R138 2.86256 -0.00148 0.00003 -0.01009 -0.01005 2.85251 R139 2.65931 -0.00351 0.00005 -0.01652 -0.01646 2.64284 R140 2.85558 -0.00143 0.00003 -0.00955 -0.00952 2.84606 R141 2.65308 -0.00378 0.00006 -0.01733 -0.01727 2.63581 R142 2.85674 -0.00124 0.00003 -0.00969 -0.00965 2.84708 R143 2.85985 -0.00128 0.00003 -0.00859 -0.00856 2.85129 R144 2.06239 -0.00107 0.00002 -0.00646 -0.00644 2.05595 R145 2.64390 -0.00345 0.00005 -0.01585 -0.01580 2.62810 R146 2.07611 -0.00136 0.00002 -0.00692 -0.00690 2.06921 R147 2.07244 -0.00101 0.00002 -0.00625 -0.00623 2.06621 R148 2.07741 -0.00106 0.00002 -0.00652 -0.00650 2.07091 R149 2.64260 -0.00354 0.00005 -0.01573 -0.01569 2.62691 R150 2.06358 -0.00112 0.00002 -0.00662 -0.00659 2.05699 R151 2.07417 -0.00132 0.00002 -0.00713 -0.00711 2.06707 R152 2.07661 -0.00109 0.00002 -0.00648 -0.00646 2.07015 R153 2.07138 -0.00091 0.00002 -0.00618 -0.00615 2.06522 R154 2.06322 -0.00112 0.00002 -0.00659 -0.00657 2.05665 R155 2.64176 -0.00343 0.00005 -0.01565 -0.01560 2.62615 R156 2.06890 -0.00100 0.00002 -0.00663 -0.00661 2.06230 R157 2.07619 -0.00110 0.00002 -0.00646 -0.00644 2.06974 R158 2.07524 -0.00115 0.00002 -0.00633 -0.00631 2.06893 R159 2.64322 -0.00348 0.00005 -0.01606 -0.01601 2.62721 R160 2.06339 -0.00111 0.00002 -0.00657 -0.00655 2.05684 R161 2.07313 -0.00113 0.00002 -0.00675 -0.00673 2.06641 R162 2.07571 -0.00112 0.00002 -0.00660 -0.00658 2.06913 R163 2.07708 -0.00103 0.00002 -0.00638 -0.00636 2.07071 R164 2.08065 -0.00111 0.00002 -0.00654 -0.00652 2.07414 R165 2.08281 -0.00109 0.00002 -0.00650 -0.00648 2.07633 R166 2.07670 -0.00111 0.00002 -0.00651 -0.00649 2.07021 R167 2.85721 -0.00130 0.00003 -0.00905 -0.00902 2.84819 R168 2.85828 -0.00131 0.00003 -0.00874 -0.00871 2.84956 R169 2.08435 -0.00110 0.00002 -0.00635 -0.00633 2.07803 R170 2.07822 -0.00111 0.00002 -0.00657 -0.00655 2.07167 R171 2.07704 -0.00111 0.00002 -0.00660 -0.00658 2.07046 R172 2.08350 -0.00110 0.00002 -0.00651 -0.00649 2.07701 R173 2.07866 -0.00112 0.00002 -0.00656 -0.00654 2.07212 R174 2.07683 -0.00110 0.00002 -0.00646 -0.00644 2.07038 A1 2.39700 0.00116 0.00004 -0.00489 -0.00484 2.39215 A2 1.64893 -0.00073 -0.00001 -0.00073 -0.00074 1.64818 A3 1.57118 -0.00002 0.00000 -0.00043 -0.00043 1.57075 A4 1.79801 0.00020 -0.00001 0.00265 0.00264 1.80064 A5 1.76863 -0.00081 0.00000 0.00171 0.00170 1.77033 A6 2.41177 0.00083 0.00000 -0.00080 -0.00081 2.41096 A7 2.47102 0.00023 -0.00001 -0.00044 -0.00045 2.47057 A8 1.69600 -0.00264 -0.00001 -0.00512 -0.00513 1.69087 A9 1.83701 0.00174 -0.00002 0.00257 0.00255 1.83956 A10 2.00001 0.00373 0.00003 0.00747 0.00752 2.00753 A11 1.42049 -0.00032 0.00000 0.00018 0.00019 1.42067 A12 2.12691 -0.00367 -0.00004 -0.00521 -0.00525 2.12167 A13 2.08058 0.00145 -0.00001 0.00346 0.00345 2.08403 A14 2.11848 -0.00032 0.00001 -0.00265 -0.00265 2.11583 A15 2.08201 -0.00114 0.00000 -0.00055 -0.00055 2.08146 A16 2.07226 0.00008 0.00000 -0.00012 -0.00012 2.07214 A17 2.16918 0.00155 0.00000 0.00181 0.00181 2.17098 A18 2.04167 -0.00163 0.00000 -0.00171 -0.00171 2.03996 A19 2.06252 -0.00023 0.00000 -0.00071 -0.00071 2.06181 A20 2.14075 0.00041 0.00000 0.00063 0.00063 2.14138 A21 2.07982 -0.00019 0.00000 0.00007 0.00007 2.07988 A22 2.05432 -0.00027 0.00000 -0.00080 -0.00080 2.05353 A23 2.11529 0.00011 0.00000 0.00009 0.00009 2.11538 A24 2.11317 0.00016 0.00000 0.00077 0.00076 2.11393 A25 2.08607 -0.00003 0.00000 0.00033 0.00033 2.08640 A26 2.13048 0.00009 0.00000 -0.00006 -0.00005 2.13043 A27 2.06662 -0.00007 0.00000 -0.00027 -0.00027 2.06635 A28 2.08650 0.00083 0.00000 0.00088 0.00088 2.08738 A29 2.12919 -0.00039 0.00000 -0.00083 -0.00083 2.12835 A30 2.06750 -0.00044 0.00000 -0.00005 -0.00006 2.06744 A31 1.94649 0.00002 0.00001 -0.00249 -0.00248 1.94401 A32 1.92110 -0.00042 0.00001 -0.00300 -0.00299 1.91811 A33 1.95311 -0.00006 0.00000 -0.00005 -0.00005 1.95306 A34 1.89380 0.00009 0.00000 0.00119 0.00118 1.89498 A35 1.87366 0.00022 0.00000 0.00114 0.00114 1.87481 A36 1.87293 0.00016 -0.00001 0.00357 0.00356 1.87649 A37 1.93391 -0.00018 0.00001 -0.00192 -0.00191 1.93199 A38 1.94201 -0.00017 0.00001 -0.00212 -0.00211 1.93990 A39 1.94121 -0.00015 0.00001 -0.00187 -0.00187 1.93934 A40 1.87667 0.00020 -0.00001 0.00236 0.00235 1.87902 A41 1.87241 0.00019 -0.00001 0.00254 0.00253 1.87493 A42 1.89494 0.00014 0.00000 0.00136 0.00136 1.89629 A43 1.93186 -0.00062 0.00000 -0.00075 -0.00076 1.93110 A44 1.94517 -0.00005 0.00001 -0.00248 -0.00247 1.94270 A45 1.93764 -0.00034 0.00001 -0.00315 -0.00315 1.93450 A46 1.89016 0.00050 -0.00001 0.00370 0.00369 1.89385 A47 1.86966 0.00030 0.00000 0.00028 0.00028 1.86994 A48 1.88679 0.00025 -0.00001 0.00273 0.00272 1.88951 A49 2.16864 0.00087 0.00000 0.00224 0.00224 2.17088 A50 2.02557 -0.00066 0.00001 -0.00243 -0.00242 2.02314 A51 2.08693 -0.00021 0.00000 0.00015 0.00015 2.08708 A52 2.07863 0.00011 0.00000 0.00023 0.00023 2.07886 A53 2.16502 0.00000 0.00000 -0.00120 -0.00120 2.16382 A54 2.03929 -0.00010 0.00000 0.00098 0.00097 2.04026 A55 2.06611 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0.00028 0.00003 0.00612 0.00614 -3.07666 D287 -1.80409 0.00080 0.00006 0.00289 0.00295 -1.80113 D288 1.33552 0.00065 0.00002 0.00570 0.00572 1.34124 D289 2.17050 -0.00002 0.00006 0.00156 0.00163 2.17213 D290 -0.97307 -0.00017 0.00002 0.00437 0.00439 -0.96868 D291 -3.13517 -0.00012 0.00000 -0.00144 -0.00144 -3.13661 D292 0.00737 -0.00006 0.00000 -0.00126 -0.00125 0.00611 D293 -0.01136 0.00016 0.00000 0.00128 0.00129 -0.01007 D294 3.13118 0.00022 0.00000 0.00147 0.00148 3.13265 D295 1.16056 0.00003 0.00000 0.00055 0.00055 1.16111 D296 -3.03208 0.00018 0.00000 0.00134 0.00134 -3.03074 D297 -0.91318 0.00005 0.00000 0.00071 0.00071 -0.91247 D298 -1.96278 -0.00025 0.00000 -0.00226 -0.00227 -1.96505 D299 0.12776 -0.00010 0.00000 -0.00147 -0.00148 0.12629 D300 2.24666 -0.00024 0.00000 -0.00210 -0.00210 2.24456 D301 -0.00541 0.00014 -0.00001 0.00165 0.00165 -0.00376 D302 3.12941 0.00000 -0.00001 0.00119 0.00117 3.13059 D303 -3.13730 0.00048 0.00002 0.00178 0.00180 -3.13550 D304 -0.00247 0.00033 0.00002 0.00131 0.00133 -0.00115 D305 1.30443 0.00024 -0.00001 0.00294 0.00292 1.30735 D306 -2.87336 0.00018 -0.00001 0.00099 0.00099 -2.87237 D307 -0.78131 0.00019 -0.00001 0.00299 0.00298 -0.77833 D308 -1.84730 -0.00011 -0.00004 0.00280 0.00275 -1.84455 D309 0.25809 -0.00017 -0.00004 0.00086 0.00082 0.25892 D310 2.35014 -0.00016 -0.00004 0.00285 0.00281 2.35295 D311 3.12344 0.00067 0.00006 -0.00037 -0.00030 3.12314 D312 -0.02518 0.00025 0.00004 -0.00159 -0.00156 -0.02673 D313 -0.00580 0.00002 0.00000 -0.00105 -0.00105 -0.00685 D314 3.12876 -0.00040 -0.00002 -0.00227 -0.00230 3.12647 D315 3.12988 -0.00061 -0.00006 0.00117 0.00111 3.13099 D316 -0.03903 -0.00075 -0.00006 -0.00028 -0.00034 -0.03937 D317 -0.02518 0.00011 0.00000 0.00189 0.00189 -0.02328 D318 3.08910 -0.00003 0.00000 0.00044 0.00045 3.08954 D319 3.11087 -0.00007 -0.00002 0.00071 0.00069 3.11157 D320 -0.06788 0.00006 0.00000 -0.00052 -0.00051 -0.06839 D321 -0.02874 0.00008 0.00002 -0.00210 -0.00208 -0.03081 D322 3.07570 0.00021 0.00004 -0.00332 -0.00328 3.07242 D323 3.14125 0.00006 0.00003 -0.00234 -0.00231 3.13894 D324 -0.05446 0.00021 0.00001 0.00123 0.00124 -0.05322 D325 -0.00223 -0.00008 -0.00001 0.00033 0.00032 -0.00191 D326 3.08525 0.00007 -0.00003 0.00390 0.00387 3.08912 D327 0.01144 -0.00007 0.00000 -0.00012 -0.00012 0.01132 D328 -3.12334 -0.00002 0.00000 -0.00036 -0.00036 -3.12369 D329 -3.12920 -0.00001 0.00000 0.00007 0.00007 -3.12913 D330 0.01920 0.00004 0.00000 -0.00017 -0.00016 0.01904 D331 -0.01246 0.00003 0.00000 -0.00008 -0.00008 -0.01254 D332 3.12228 -0.00002 0.00000 0.00016 0.00016 3.12244 D333 3.13595 0.00017 0.00001 0.00039 0.00040 3.13635 D334 -0.01250 0.00013 0.00000 0.00063 0.00064 -0.01186 D335 3.13860 -0.00008 -0.00001 0.00091 0.00090 3.13949 D336 0.03447 -0.00013 0.00000 -0.00110 -0.00110 0.03337 D337 0.00357 0.00031 0.00001 0.00206 0.00207 0.00564 D338 -3.10056 0.00025 0.00002 0.00006 0.00008 -3.10048 D339 1.17219 0.00034 0.00000 0.00309 0.00309 1.17528 D340 -2.99823 0.00026 0.00000 0.00196 0.00196 -2.99627 D341 -0.93109 0.00028 -0.00001 0.00379 0.00378 -0.92731 D342 -1.97628 -0.00007 -0.00003 0.00189 0.00186 -1.97442 D343 0.13649 -0.00015 -0.00003 0.00076 0.00073 0.13722 D344 2.20363 -0.00013 -0.00003 0.00259 0.00256 2.20618 D345 0.03017 -0.00014 -0.00001 -0.00069 -0.00070 0.02947 D346 -3.13333 -0.00010 0.00000 -0.00145 -0.00145 -3.13478 D347 -3.08635 -0.00001 -0.00001 0.00066 0.00065 -3.08570 D348 0.03333 0.00004 0.00000 -0.00010 -0.00010 0.03323 D349 1.26072 0.00019 -0.00005 0.00577 0.00572 1.26644 D350 -2.92851 0.00011 -0.00003 0.00263 0.00260 -2.92590 D351 -0.83540 0.00006 -0.00004 0.00373 0.00369 -0.83171 D352 -1.90760 0.00005 -0.00005 0.00433 0.00428 -1.90332 D353 0.18636 -0.00003 -0.00003 0.00120 0.00117 0.18753 D354 2.27947 -0.00008 -0.00004 0.00229 0.00225 2.28172 D355 -3.13066 0.00000 0.00000 0.00016 0.00016 -3.13049 D356 0.03349 -0.00003 -0.00002 0.00233 0.00232 0.03580 D357 0.04517 -0.00012 -0.00002 0.00129 0.00127 0.04644 D358 -3.07387 -0.00016 -0.00004 0.00346 0.00342 -3.07045 D359 1.01834 -0.00004 0.00001 -0.00100 -0.00099 1.01735 D360 3.11352 -0.00007 0.00001 -0.00040 -0.00039 3.11313 D361 -1.07459 -0.00008 0.00001 -0.00128 -0.00127 -1.07585 D362 -2.15941 0.00008 0.00003 -0.00221 -0.00218 -2.16159 D363 -0.06423 0.00005 0.00003 -0.00161 -0.00158 -0.06581 D364 2.03085 0.00004 0.00003 -0.00249 -0.00246 2.02839 D365 0.03121 0.00003 -0.00001 0.00137 0.00136 0.03257 D366 3.14141 0.00004 0.00000 0.00062 0.00062 -3.14115 D367 -3.06003 -0.00009 0.00001 -0.00193 -0.00192 -3.06195 D368 0.05017 -0.00007 0.00002 -0.00268 -0.00266 0.04751 D369 1.19706 0.00001 -0.00001 0.00033 0.00032 1.19738 D370 -2.98030 -0.00010 0.00000 -0.00122 -0.00122 -2.98152 D371 -0.91049 0.00009 -0.00001 0.00121 0.00120 -0.90929 D372 -1.99721 0.00014 -0.00002 0.00378 0.00376 -1.99345 D373 0.10862 0.00003 -0.00002 0.00224 0.00222 0.11084 D374 2.17843 0.00022 -0.00003 0.00466 0.00464 2.18306 D375 -0.89634 -0.00005 0.00000 -0.00063 -0.00063 -0.89697 D376 1.18145 -0.00002 0.00000 0.00024 0.00024 1.18168 D377 -3.00398 -0.00002 0.00000 0.00011 0.00011 -3.00387 D378 2.25233 0.00000 0.00001 -0.00088 -0.00087 2.25145 D379 -1.95307 0.00003 0.00000 -0.00001 0.00000 -1.95308 D380 0.14468 0.00003 0.00000 -0.00013 -0.00013 0.14456 D381 -0.03012 0.00010 -0.00001 0.00230 0.00229 -0.02782 D382 3.07442 0.00015 -0.00001 0.00364 0.00363 3.07805 D383 -3.13388 0.00005 0.00001 0.00031 0.00032 -3.13356 D384 -0.02934 0.00010 0.00000 0.00166 0.00165 -0.02769 D385 -0.00289 0.00003 0.00001 -0.00138 -0.00137 -0.00426 D386 -3.10726 -0.00002 0.00002 -0.00274 -0.00272 -3.10999 D387 -3.12240 -0.00001 0.00000 -0.00061 -0.00061 -3.12301 D388 0.05641 -0.00006 0.00001 -0.00197 -0.00196 0.05445 D389 -0.00560 -0.00003 0.00000 -0.00070 -0.00070 -0.00630 D390 -3.12310 -0.00004 0.00002 -0.00294 -0.00293 -3.12603 D391 -3.12446 -0.00006 -0.00002 0.00149 0.00148 -3.12298 D392 0.04123 -0.00008 0.00000 -0.00075 -0.00075 0.04048 D393 -0.02729 0.00003 0.00001 -0.00119 -0.00118 -0.02847 D394 3.09030 0.00004 -0.00001 0.00104 0.00103 3.09133 D395 -3.13718 0.00001 0.00001 -0.00041 -0.00041 -3.13759 D396 -0.01960 0.00002 -0.00001 0.00182 0.00180 -0.01779 D397 -1.43281 -0.00004 0.00001 -0.00114 -0.00113 -1.43394 D398 0.64597 0.00001 0.00000 -0.00026 -0.00026 0.64571 D399 2.76461 -0.00006 0.00001 -0.00141 -0.00140 2.76321 D400 1.67035 0.00001 0.00000 0.00025 0.00025 1.67060 D401 -2.53406 0.00005 -0.00001 0.00113 0.00112 -2.53293 D402 -0.41541 -0.00001 0.00000 -0.00002 -0.00002 -0.41543 D403 1.74143 -0.00001 -0.00001 0.00075 0.00074 1.74218 D404 -2.46291 0.00003 -0.00001 0.00167 0.00166 -2.46126 D405 -0.34851 -0.00002 -0.00001 0.00057 0.00057 -0.34794 D406 -1.37517 -0.00002 0.00001 -0.00157 -0.00156 -1.37673 D407 0.70367 0.00002 0.00001 -0.00065 -0.00064 0.70303 D408 2.81807 -0.00003 0.00001 -0.00174 -0.00173 2.81634 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.339561 0.001800 NO RMS Displacement 0.071321 0.001200 NO Predicted change in Energy=-4.740654D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 10:50:40 2016, MaxMem= 2147483648 cpu: 218.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.70D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.495848 0.141913 1.707342 2 15 0 3.409677 0.738539 1.227059 3 14 0 1.689928 -0.752058 1.101601 4 6 0 -1.164310 1.689239 2.501043 5 6 0 -2.478053 1.687479 3.030476 6 6 0 -2.996162 2.879057 3.546313 7 1 0 -4.011247 2.869810 3.939021 8 6 0 -2.275707 4.068114 3.558436 9 6 0 -0.982761 4.045951 3.041139 10 1 0 -0.389598 4.958522 3.039733 11 6 0 -0.416404 2.886724 2.514684 12 6 0 -3.381792 0.480327 3.063014 13 1 0 -3.097676 -0.209647 3.864465 14 1 0 -4.416609 0.794383 3.224367 15 1 0 -3.350164 -0.077506 2.125007 16 6 0 -2.885131 5.345774 4.079389 17 1 0 -3.306166 5.939408 3.255650 18 1 0 -3.695422 5.137471 4.787016 19 1 0 -2.133090 5.966469 4.580394 20 6 0 0.983116 2.954111 1.980933 21 1 0 1.029086 2.547512 0.970315 22 1 0 1.350564 3.984101 1.957885 23 1 0 1.665679 2.359566 2.599818 24 6 0 -0.841191 -1.174386 2.984543 25 6 0 -1.665951 -2.292048 2.769519 26 6 0 -1.783897 -3.255045 3.777784 27 1 0 -2.422584 -4.118389 3.597144 28 6 0 -1.116306 -3.145264 4.990342 29 6 0 -0.300569 -2.028868 5.186117 30 1 0 0.240201 -1.920774 6.125055 31 6 0 -0.141247 -1.045947 4.212789 32 6 0 -2.470181 -2.515100 1.517906 33 1 0 -2.110749 -1.924183 0.676628 34 1 0 -2.441275 -3.570822 1.228930 35 1 0 -3.519477 -2.243920 1.680238 36 6 0 -1.247975 -4.200714 6.060455 37 1 0 -0.288314 -4.706823 6.231318 38 1 0 -1.554695 -3.756111 7.015917 39 1 0 -1.987561 -4.957847 5.778560 40 6 0 0.785381 0.108680 4.511571 41 1 0 0.247885 1.063427 4.523903 42 1 0 1.264307 -0.034274 5.485713 43 1 0 1.576868 0.195112 3.754112 44 6 0 3.948307 2.400279 0.584393 45 6 0 3.350502 3.123272 -0.462917 46 6 0 3.808804 4.408980 -0.767231 47 1 0 3.332563 4.951830 -1.583143 48 6 0 4.860995 5.001923 -0.080720 49 6 0 5.465579 4.264945 0.939117 50 1 0 6.300961 4.699023 1.486921 51 6 0 5.029821 2.989483 1.292648 52 6 0 2.262965 2.566290 -1.338308 53 1 0 1.399131 3.241868 -1.361196 54 1 0 2.625754 2.455019 -2.367262 55 1 0 1.917194 1.588569 -1.001944 56 6 0 5.328064 6.398762 -0.409168 57 1 0 4.951471 7.122011 0.327948 58 1 0 6.423075 6.462581 -0.397744 59 1 0 4.971942 6.712063 -1.396973 60 6 0 5.745793 2.282464 2.421200 61 1 0 6.217590 1.353537 2.078725 62 1 0 6.519817 2.931797 2.844462 63 1 0 5.043409 2.002977 3.217099 64 6 0 4.761746 -0.440157 0.741626 65 6 0 5.185364 -1.394287 1.701886 66 6 0 6.158772 -2.333212 1.355131 67 1 0 6.467926 -3.062872 2.102014 68 6 0 6.752539 -2.355066 0.095699 69 6 0 6.360347 -1.383782 -0.821709 70 1 0 6.822977 -1.366604 -1.807458 71 6 0 5.381155 -0.431784 -0.532302 72 6 0 4.635434 -1.435600 3.109821 73 1 0 3.592315 -1.774889 3.122159 74 1 0 5.231543 -2.115758 3.728958 75 1 0 4.644715 -0.435860 3.560327 76 6 0 7.770483 -3.407289 -0.269618 77 1 0 8.330911 -3.739072 0.612231 78 1 0 7.280926 -4.292645 -0.700735 79 1 0 8.482103 -3.029253 -1.012941 80 6 0 5.036283 0.562405 -1.610870 81 1 0 5.403002 1.563283 -1.360074 82 1 0 5.481291 0.253429 -2.560655 83 1 0 3.955274 0.634508 -1.751634 84 1 0 -5.262095 6.356341 -3.254386 85 6 0 -5.369275 5.483185 -3.908202 86 6 0 -4.783445 4.249373 -3.266995 87 1 0 -4.860592 5.712845 -4.855403 88 1 0 -6.433529 5.344621 -4.133202 89 6 0 -3.799936 4.340854 -2.288393 90 6 0 -5.196475 2.974559 -3.645755 91 6 0 -3.225006 3.218023 -1.683693 92 1 0 -3.474647 5.326898 -1.960006 93 1 0 -5.970974 2.868076 -4.403804 94 6 0 -4.645078 1.820307 -3.091444 95 6 0 -3.640381 1.925454 -2.088848 96 6 0 -2.208659 3.492791 -0.602779 97 6 0 -5.166378 0.491111 -3.591047 98 15 0 -2.995269 0.286559 -1.509180 99 1 0 -1.184916 3.310693 -0.951817 100 1 0 -2.276221 4.537806 -0.280073 101 1 0 -2.348561 2.862745 0.280142 102 1 0 -5.704982 -0.051545 -2.805342 103 1 0 -5.846492 0.644703 -4.435971 104 1 0 -4.342256 -0.159135 -3.912701 105 14 0 -0.947734 0.533660 -0.501830 106 6 0 -4.396661 -0.481965 -0.573878 107 15 0 0.489745 -1.196499 -1.060752 108 6 0 -4.662633 -1.853137 -0.822038 109 6 0 -5.253207 0.228854 0.299517 110 6 0 1.627567 -0.850248 -2.480470 111 6 0 -0.096173 -2.946068 -1.404450 112 6 0 -5.734787 -2.475932 -0.187290 113 6 0 -3.807034 -2.681647 -1.744176 114 6 0 -6.316691 -0.443045 0.910158 115 6 0 -5.077844 1.688002 0.626870 116 6 0 2.773447 -1.683012 -2.580742 117 6 0 1.421113 0.157835 -3.453176 118 6 0 0.039399 -4.005080 -0.472955 119 6 0 -0.703144 -3.218841 -2.659136 120 1 0 -5.917069 -3.530446 -0.389363 121 6 0 -6.574329 -1.792003 0.690848 122 1 0 -2.798783 -2.815312 -1.342416 123 1 0 -4.243551 -3.676109 -1.886255 124 1 0 -3.692211 -2.199321 -2.721165 125 1 0 -6.960775 0.115215 1.587820 126 1 0 -5.394397 2.327403 -0.204011 127 1 0 -5.668480 1.950124 1.510939 128 1 0 -4.032688 1.925390 0.833292 129 6 0 3.663291 -1.496284 -3.635795 130 6 0 3.102029 -2.774329 -1.591125 131 6 0 2.369904 0.319241 -4.467783 132 6 0 0.218352 1.068423 -3.505400 133 6 0 -0.458784 -5.270439 -0.799411 134 6 0 0.736577 -3.883908 0.856523 135 6 0 -1.145067 -4.511038 -2.942738 136 6 0 -0.964651 -2.169013 -3.707636 137 6 0 -7.714415 -2.498797 1.381676 138 1 0 4.536258 -2.142954 -3.694197 139 6 0 3.492946 -0.491923 -4.582566 140 1 0 2.374113 -3.590957 -1.638458 141 1 0 4.099022 -3.175191 -1.793163 142 1 0 3.111252 -2.392497 -0.563957 143 1 0 2.205062 1.101251 -5.206799 144 1 0 0.239548 1.816515 -2.707652 145 1 0 0.193787 1.598784 -4.463620 146 1 0 -0.721196 0.519750 -3.402586 147 1 0 -0.354767 -6.068678 -0.066972 148 6 0 -1.050701 -5.551098 -2.025027 149 1 0 0.300412 -3.114282 1.495597 150 1 0 0.679079 -4.833487 1.399287 151 1 0 1.792621 -3.625624 0.727236 152 1 0 -1.606611 -4.695693 -3.911018 153 1 0 -0.038554 -1.789237 -4.147920 154 1 0 -1.581647 -2.587319 -4.509650 155 1 0 -1.509892 -1.325328 -3.269880 156 1 0 -8.337539 -3.041304 0.659111 157 1 0 -7.339687 -3.236220 2.104884 158 1 0 -8.350490 -1.788741 1.921459 159 6 0 4.516985 -0.264928 -5.664904 160 6 0 -1.596470 -6.921027 -2.340082 161 1 0 5.350723 0.342492 -5.283935 162 1 0 4.937041 -1.213922 -6.018162 163 1 0 4.082195 0.266097 -6.518952 164 1 0 -2.687282 -6.944664 -2.207380 165 1 0 -1.387889 -7.199919 -3.379823 166 1 0 -1.162680 -7.680779 -1.680582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0306143 0.0220172 0.0206499 Leave Link 202 at Wed May 11 10:50:41 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16899.3178866231 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= 166 NActive= 166 NUniq= 166 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= -0.4580917511 Hartrees. Nuclear repulsion after empirical dispersion term = 16898.8597948720 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 10:50:41 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.18D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.99D-07 NDBF= 10330 NBFD= 10330 NRank= 10214 NBFDU= 10214 S*AI*S= 17.2660494866 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1871 1874 1883 1896 1904 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 11:06:16 2016, MaxMem= 2147483648 cpu: 7451.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 11:06:18 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005728 -0.002005 -0.000570 Ang= -0.70 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.23530678828 Leave Link 401 at Wed May 11 11:07:30 2016, MaxMem= 2147483648 cpu: 575.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.87804589195 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.87804589195 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.48D-05 MaxDP=7.73D-03 OVMax= 1.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.47D-05 CP: 1.00D+00 E= -4739.89536332410 Delta-E= -0.017317432143 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89536332410 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.434D-01 0.957D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.433D-01 0.957D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=3.93D-03 DE=-1.73D-02 OVMax= 9.70D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 9.67D-01 E= -4739.89422899502 Delta-E= 0.001134329075 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89536332410 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.51D-04 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: 0.579D-02 0.663D+00 0.331D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: 0.194D-02 0.721D+00 0.277D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.26D-03 DE= 1.13D-03 OVMax= 7.73D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.99D-06 CP: 1.00D+00 9.88D-01 3.95D-01 E= -4739.89567277737 Delta-E= -0.001443782352 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89567277737 IErMin= 4 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-05 BMatP= 3.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03 0.411D+00 0.186D+00 0.403D+00 Coeff: 0.229D-03 0.411D+00 0.186D+00 0.403D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=7.08D-04 DE=-1.44D-03 OVMax= 1.87D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89610185932 Delta-E= -0.000429081945 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89610185932 IErMin= 1 ErrMin= 4.80D-05 ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=7.08D-04 DE=-4.29D-04 OVMax= 3.39D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -4739.89598396611 Delta-E= 0.000117893211 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89610185932 IErMin= 1 ErrMin= 4.80D-05 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.69D-05 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 Coeff-Com: 0.721D+00 0.279D+00 Coeff-En: 0.800D+00 0.200D+00 Coeff: 0.766D+00 0.234D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=1.15D-03 DE= 1.18D-04 OVMax= 2.78D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 9.49D-01 E= -4739.89613242033 Delta-E= -0.000148454219 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89613242033 IErMin= 3 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D+00 0.101D+00 0.746D+00 Coeff: 0.153D+00 0.101D+00 0.746D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.26D-04 DE=-1.48D-04 OVMax= 1.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 9.62D-01 8.37D-01 E= -4739.89612837143 Delta-E= 0.000004048899 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89613242033 IErMin= 3 ErrMin= 1.79D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02 0.318D-01 0.605D+00 0.361D+00 Coeff: 0.229D-02 0.318D-01 0.605D+00 0.361D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.67D-04 DE= 4.05D-06 OVMax= 6.83D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.64D-07 CP: 1.00D+00 9.68D-01 9.13D-01 4.17D-01 E= -4739.89613550830 Delta-E= -0.000007136870 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89613550830 IErMin= 5 ErrMin= 7.57D-06 ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.159D-01 0.375D+00 0.241D+00 0.374D+00 Coeff: -0.598D-02 0.159D-01 0.375D+00 0.241D+00 0.374D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=3.55D-05 DE=-7.14D-06 OVMax= 1.35D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 9.69D-01 9.17D-01 4.30D-01 6.32D-01 E= -4739.89613574798 Delta-E= -0.000000239685 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89613574798 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.671D-02 0.183D+00 0.119D+00 0.268D+00 0.427D+00 Coeff: -0.441D-02 0.671D-02 0.183D+00 0.119D+00 0.268D+00 0.427D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.79D-05 DE=-2.40D-07 OVMax= 5.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 9.69D-01 9.20D-01 4.25D-01 6.45D-01 CP: 6.48D-01 E= -4739.89613577527 Delta-E= -0.000000027285 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89613577527 IErMin= 7 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02 0.294D-02 0.888D-01 0.572D-01 0.154D+00 0.331D+00 Coeff-Com: 0.368D+00 Coeff: -0.243D-02 0.294D-02 0.888D-01 0.572D-01 0.154D+00 0.331D+00 Coeff: 0.368D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=7.37D-06 DE=-2.73D-08 OVMax= 3.42D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 1.00D+00 9.69D-01 9.19D-01 4.24D-01 6.37D-01 CP: 7.18D-01 5.20D-01 E= -4739.89613578223 Delta-E= -0.000000006963 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89613578223 IErMin= 8 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-03 0.880D-03 0.306D-01 0.193D-01 0.617D-01 0.162D+00 Coeff-Com: 0.286D+00 0.441D+00 Coeff: -0.974D-03 0.880D-03 0.306D-01 0.193D-01 0.617D-01 0.162D+00 Coeff: 0.286D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=4.32D-06 DE=-6.96D-09 OVMax= 1.15D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 9.69D-01 9.20D-01 4.24D-01 6.42D-01 CP: 6.91D-01 6.13D-01 6.57D-01 E= -4739.89613578347 Delta-E= -0.000000001244 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89613578347 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.192D-03 0.874D-02 0.538D-02 0.210D-01 0.660D-01 Coeff-Com: 0.153D+00 0.330D+00 0.416D+00 Coeff: -0.346D-03 0.192D-03 0.874D-02 0.538D-02 0.210D-01 0.660D-01 Coeff: 0.153D+00 0.330D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.41D-06 DE=-1.24D-09 OVMax= 3.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 9.69D-01 9.20D-01 4.24D-01 6.40D-01 CP: 7.02D-01 6.08D-01 6.99D-01 5.85D-01 E= -4739.89613578350 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89613578350 IErMin=10 ErrMin= 4.25D-08 ErrMax= 4.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.394D-04 0.260D-02 0.155D-02 0.719D-02 0.260D-01 Coeff-Com: 0.703D-01 0.171D+00 0.279D+00 0.443D+00 Coeff: -0.127D-03 0.394D-04 0.260D-02 0.155D-02 0.719D-02 0.260D-01 Coeff: 0.703D-01 0.171D+00 0.279D+00 0.443D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=5.17D-07 DE=-2.18D-11 OVMax= 1.59D-06 SCF Done: E(RB97D) = -4739.89613578 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0029 KE= 4.725966079079D+03 PE=-4.491929732926D+04 EE= 1.855457531953D+04 Leave Link 502 at Wed May 11 11:24:54 2016, MaxMem= 2147483648 cpu: 8246.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 11:25:00 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 11:25:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 11:27:48 2016, MaxMem= 2147483648 cpu: 1334.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.50240367D-01-4.23741532D-01-3.28958615D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000087767 -0.000183443 -0.001133438 2 15 -0.000761090 -0.000571217 0.000083442 3 14 -0.000381947 0.000863886 -0.000518433 4 6 0.000797896 -0.002560404 -0.001339634 5 6 -0.000843792 -0.001909323 -0.000199879 6 6 -0.002413300 0.000037809 0.000964278 7 1 -0.001177861 0.000116264 0.000500439 8 6 -0.001021154 0.002365100 0.001014703 9 6 0.001313022 0.002336050 0.000213021 10 1 0.000592117 0.001096993 0.000007202 11 6 0.002252928 -0.000203067 -0.001028929 12 6 0.000081287 -0.000751757 0.000250849 13 1 0.000285777 -0.000886926 0.000780084 14 1 -0.000876782 -0.000226577 0.000205847 15 1 0.000104399 -0.000877652 -0.000865269 16 6 -0.000083204 0.000188557 0.000153349 17 1 -0.000390984 0.000612452 -0.000606324 18 1 -0.000779946 0.000010930 0.000645170 19 1 0.000566559 0.000705497 0.000453421 20 6 0.000569165 0.000781407 -0.000072923 21 1 0.000759312 -0.000367023 -0.002065651 22 1 0.000601938 0.000886973 -0.000190422 23 1 0.000695642 -0.000398721 0.000269276 24 6 0.000130443 0.002246385 -0.002304411 25 6 -0.001437036 0.000052685 -0.001976548 26 6 -0.001509580 -0.002044643 -0.000433188 27 1 -0.000726017 -0.001001268 -0.000183154 28 6 -0.000183172 -0.001726114 0.001955016 29 6 0.001139955 0.000111766 0.002334174 30 1 0.000579747 0.000042014 0.001109557 31 6 0.001516399 0.002066704 0.000284637 32 6 -0.000478303 -0.000277559 -0.001113023 33 1 0.000068489 0.000397820 -0.001249635 34 1 -0.000166163 -0.000954615 -0.000448773 35 1 -0.001285442 0.000259310 -0.000113248 36 6 -0.000047556 -0.000168592 0.000150829 37 1 0.000769547 -0.000497955 0.000287364 38 1 -0.000247385 0.000270338 0.000922492 39 1 -0.000633432 -0.000815030 -0.000072125 40 6 0.000271761 0.000153176 0.000544140 41 1 -0.000238765 0.000905876 0.000329058 42 1 0.000664800 0.000160243 0.000781203 43 1 0.000832304 0.000245502 -0.000190956 44 6 -0.001061186 -0.002786885 0.001203193 45 6 -0.002357270 -0.001072241 -0.001180655 46 6 -0.001118707 0.001323591 -0.001921892 47 1 -0.000537689 0.000621495 -0.000945893 48 6 0.000879708 0.002362892 -0.000603507 49 6 0.001989866 0.001144594 0.001184224 50 1 0.000969665 0.000588175 0.000565525 51 6 0.000900479 -0.001387002 0.001860136 52 6 -0.000879703 0.000325936 0.000600088 53 1 -0.000842581 0.000592038 -0.000053922 54 1 -0.000021505 -0.000114580 -0.000829082 55 1 -0.000443691 -0.000576131 0.000105085 56 6 0.000090230 0.000209254 -0.000076343 57 1 -0.000233904 0.000751379 0.000554131 58 1 0.000971508 0.000224269 0.000007011 59 1 -0.000254246 0.000455054 -0.000866790 60 6 0.000222264 0.000012303 0.000349628 61 1 0.000530134 -0.000903584 -0.000156144 62 1 0.000835165 0.000331369 0.000627196 63 1 -0.000423265 -0.000263129 0.000784221 64 6 -0.002139635 0.001876773 0.000525293 65 6 -0.001146501 0.000176050 0.002185644 66 6 0.000737148 -0.001816521 0.001657172 67 1 0.000393426 -0.000889919 0.000803291 68 6 0.001847865 -0.001900932 -0.000546554 69 6 0.001237265 0.000036747 -0.002215026 70 1 0.000651694 -0.000069106 -0.001167501 71 6 -0.000623434 0.001939253 -0.001267174 72 6 0.000131974 -0.000171245 0.000489983 73 1 -0.000888976 -0.000284568 0.000183777 74 1 0.000384981 -0.000573478 0.000839369 75 1 -0.000071560 0.000766855 0.000543696 76 6 0.000207978 -0.000147443 -0.000036061 77 1 0.000577029 -0.000433807 0.000710360 78 1 -0.000270764 -0.000815410 -0.000373111 79 1 0.000716015 0.000161120 -0.000694056 80 6 -0.000053421 0.000516062 -0.000033700 81 1 0.000393310 0.001011558 0.000096024 82 1 0.000300777 0.000193990 -0.000846583 83 1 -0.000396463 0.000288580 -0.000144740 84 1 0.000031922 0.000927119 0.000436035 85 6 -0.000096249 0.000218150 -0.000102068 86 6 -0.001019039 0.002133685 -0.001116623 87 1 0.000338747 0.000321455 -0.000844641 88 1 -0.000952288 0.000018812 -0.000296242 89 6 0.000719583 0.002263015 0.000571494 90 6 -0.001856023 -0.000121237 -0.001799202 91 6 0.001690911 -0.000075188 0.001864203 92 1 0.000320031 0.001190637 0.000286461 93 1 -0.000918310 0.000019540 -0.000894128 94 6 -0.000559091 -0.002215267 -0.000505158 95 6 0.000963344 -0.002442965 0.001400744 96 6 0.000103979 0.000468829 0.000192197 97 6 -0.000246186 -0.000186241 -0.000263369 98 15 0.001797438 0.000320542 0.000100970 99 1 0.000994532 0.000283266 -0.000185604 100 1 0.000215101 0.000900899 0.000578139 101 1 0.000227113 -0.000485628 0.000496372 102 1 -0.000601492 -0.000641163 0.000489097 103 1 -0.000660852 -0.000232177 -0.000789269 104 1 0.000575029 -0.000661297 -0.000339722 105 14 0.000199834 -0.001325013 0.000162888 106 6 0.002337546 0.001324049 -0.000947514 107 15 -0.000464152 0.001400813 0.001353232 108 6 0.001893406 -0.001253947 -0.001234037 109 6 0.000655682 0.002297310 0.000393753 110 6 -0.001736538 -0.000127395 0.002434634 111 6 0.001004901 0.002770366 0.001108236 112 6 -0.000555319 -0.002621122 -0.000191197 113 6 -0.000097923 -0.000474893 -0.000122498 114 6 -0.001551283 0.001332036 0.001640801 115 6 -0.000076350 0.000616286 -0.000398079 116 6 -0.000198847 -0.001999486 0.001680151 117 6 -0.002094945 0.001130577 0.000192295 118 6 0.000830686 0.000673700 0.002115947 119 6 0.000351306 0.002073005 -0.001616068 120 1 -0.000300036 -0.001204872 -0.000134160 121 6 -0.002064415 -0.001234943 0.001162983 122 1 0.000445119 -0.000027900 0.000775985 123 1 -0.000118937 -0.001070657 -0.000236135 124 1 0.000176041 0.000192948 -0.000775318 125 1 -0.000794581 0.000565016 0.000828686 126 1 -0.000261762 0.000795080 -0.000809409 127 1 -0.000394484 0.000683723 0.000692091 128 1 0.000466720 0.000425137 0.000142451 129 6 0.001693506 -0.002046171 -0.000814969 130 6 0.000496479 -0.000366686 -0.000029386 131 6 -0.000177324 0.001815900 -0.001663502 132 6 -0.000183804 0.000118462 -0.000289249 133 6 0.000226570 -0.001884592 0.001718093 134 6 -0.000051606 -0.000371020 0.000361045 135 6 -0.000885917 -0.000834752 -0.002452501 136 6 -0.000277190 -0.000064776 -0.000494288 137 6 -0.000194227 -0.000060153 0.000078954 138 1 0.001016594 -0.000661194 -0.000228907 139 6 0.001775524 0.000211957 -0.002051006 140 1 -0.000272629 -0.000943848 -0.000001130 141 1 0.000803062 -0.000581432 0.000206229 142 1 0.000286047 -0.000198823 0.000784848 143 1 -0.000060210 0.000865896 -0.000881388 144 1 -0.000130995 0.000783749 0.000686071 145 1 -0.000349627 0.000601741 -0.000831659 146 1 -0.000592220 0.000051098 0.000061359 147 1 0.000006767 -0.000986502 0.000761176 148 6 -0.000916353 -0.002535326 -0.000610486 149 1 -0.000218605 0.000420593 0.000629168 150 1 0.000095326 -0.000692424 0.000797500 151 1 0.000701851 0.000057831 0.000154077 152 1 -0.000566516 -0.000347278 -0.001062544 153 1 0.000503489 0.000187253 -0.000647826 154 1 -0.000616398 -0.000014110 -0.000835231 155 1 -0.000435804 0.000506171 0.000089375 156 1 -0.000620600 -0.000571806 -0.000502642 157 1 0.000158614 -0.000682033 0.000644689 158 1 -0.000724214 0.000505676 0.000563839 159 6 0.000151693 0.000024808 -0.000231345 160 6 -0.000028837 -0.000260631 -0.000038015 161 1 0.000771352 0.000494257 0.000206574 162 1 0.000513771 -0.000784202 -0.000400140 163 1 -0.000210349 0.000500007 -0.000903091 164 1 -0.000947123 -0.000165597 0.000065638 165 1 0.000076794 -0.000394780 -0.000920088 166 1 0.000260915 -0.000837082 0.000531451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786885 RMS 0.000960299 Leave Link 716 at Wed May 11 11:27:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.005661641 RMS 0.001366815 Search for a local minimum. Step number 4 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13668D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 5.96D-04 DEPred=-4.74D-03 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.87D-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 -0.55046. Iteration 1 RMS(Cart)= 0.03852606 RMS(Int)= 0.00011082 Iteration 2 RMS(Cart)= 0.00078016 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000047 ITry= 1 IFail=0 DXMaxC= 1.87D-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 4.60710 -0.00078 0.00464 0.00000 0.00464 4.61174 R2 3.52069 0.00003 0.00727 0.00000 0.00727 3.52795 R3 3.52683 0.00103 0.00757 0.00000 0.00757 3.53440 R4 4.32500 -0.00097 0.00667 0.00000 0.00667 4.33167 R5 4.30723 0.00122 0.00471 0.00000 0.00471 4.31194 R6 3.51739 0.00098 0.00720 0.00000 0.00720 3.52459 R7 3.51157 0.00134 0.00777 0.00000 0.00777 3.51934 R8 4.74834 0.00147 0.00883 0.00000 0.00883 4.75718 R9 2.67663 0.00288 0.00892 0.00000 0.00892 2.68555 R10 2.66814 0.00513 0.00941 0.00000 0.00941 2.67755 R11 2.64182 0.00418 0.00909 0.00000 0.00909 2.65092 R12 2.85031 0.00246 0.00556 0.00000 0.00556 2.85586 R13 2.05685 0.00128 0.00362 0.00000 0.00362 2.06047 R14 2.62737 0.00432 0.00878 0.00000 0.00878 2.63615 R15 2.63195 0.00445 0.00866 0.00000 0.00866 2.64060 R16 2.85042 0.00178 0.00475 0.00000 0.00475 2.85517 R17 2.05679 0.00124 0.00357 0.00000 0.00357 2.06037 R18 2.63325 0.00469 0.00930 0.00000 0.00930 2.64256 R19 2.83338 0.00321 0.00609 0.00000 0.00609 2.83947 R20 2.06932 0.00120 0.00363 0.00000 0.00363 2.07295 R21 2.06622 0.00079 0.00356 0.00000 0.00356 2.06978 R22 2.06321 0.00120 0.00383 0.00000 0.00383 2.06704 R23 2.07717 0.00093 0.00356 0.00000 0.00356 2.08073 R24 2.07069 0.00100 0.00356 0.00000 0.00356 2.07426 R25 2.07167 0.00099 0.00360 0.00000 0.00360 2.07527 R26 2.06040 0.00208 0.00405 0.00000 0.00405 2.06445 R27 2.06701 0.00104 0.00361 0.00000 0.00361 2.07062 R28 2.07215 0.00080 0.00360 0.00000 0.00360 2.07576 R29 2.65615 0.00501 0.00984 0.00000 0.00984 2.66598 R30 2.68248 0.00549 0.00948 0.00000 0.00948 2.69196 R31 2.64418 0.00402 0.00883 0.00000 0.00883 2.65301 R32 2.84281 0.00352 0.00605 0.00000 0.00605 2.84887 R33 2.05791 0.00125 0.00357 0.00000 0.00357 2.06148 R34 2.62395 0.00404 0.00881 0.00000 0.00881 2.63276 R35 2.63892 0.00398 0.00826 0.00000 0.00826 2.64718 R36 2.85120 0.00178 0.00478 0.00000 0.00478 2.85598 R37 2.05774 0.00125 0.00358 0.00000 0.00358 2.06132 R38 2.63133 0.00445 0.00922 0.00000 0.00922 2.64054 R39 2.85409 0.00233 0.00588 0.00000 0.00588 2.85997 R40 2.05809 0.00121 0.00360 0.00000 0.00360 2.06169 R41 2.06914 0.00103 0.00357 0.00000 0.00357 2.07270 R42 2.07088 0.00128 0.00352 0.00000 0.00352 2.07440 R43 2.07551 0.00095 0.00356 0.00000 0.00356 2.07907 R44 2.07410 0.00098 0.00362 0.00000 0.00362 2.07772 R45 2.06984 0.00101 0.00358 0.00000 0.00358 2.07342 R46 2.07060 0.00090 0.00366 0.00000 0.00366 2.07427 R47 2.06902 0.00097 0.00352 0.00000 0.00352 2.07255 R48 2.07669 0.00075 0.00365 0.00000 0.00365 2.08034 R49 2.65703 0.00459 0.01006 0.00000 0.01006 2.66709 R50 2.68478 0.00443 0.00947 0.00000 0.00947 2.69425 R51 2.64271 0.00422 0.00889 0.00000 0.00889 2.65160 R52 2.84043 0.00159 0.00592 0.00000 0.00592 2.84635 R53 2.05903 0.00125 0.00357 0.00000 0.00357 2.06260 R54 2.62528 0.00408 0.00876 0.00000 0.00876 2.63404 R55 2.63800 0.00391 0.00842 0.00000 0.00842 2.64642 R56 2.85166 0.00178 0.00474 0.00000 0.00474 2.85641 R57 2.05831 0.00126 0.00361 0.00000 0.00361 2.06191 R58 2.63322 0.00421 0.00889 0.00000 0.00889 2.64211 R59 2.85725 0.00214 0.00520 0.00000 0.00520 2.86245 R60 2.07280 0.00103 0.00377 0.00000 0.00377 2.07656 R61 2.07246 0.00078 0.00365 0.00000 0.00365 2.07611 R62 2.06027 0.00069 0.00364 0.00000 0.00364 2.06391 R63 2.07720 0.00095 0.00360 0.00000 0.00360 2.08080 R64 2.07289 0.00098 0.00360 0.00000 0.00360 2.07649 R65 2.07073 0.00099 0.00357 0.00000 0.00357 2.07430 R66 2.07249 0.00104 0.00363 0.00000 0.00363 2.07612 R67 2.07000 0.00103 0.00364 0.00000 0.00364 2.07364 R68 2.07432 0.00091 0.00348 0.00000 0.00348 2.07780 R69 2.68042 0.00460 0.00915 0.00000 0.00915 2.68958 R70 2.67690 0.00384 0.00897 0.00000 0.00897 2.68587 R71 2.63841 0.00439 0.00896 0.00000 0.00896 2.64737 R72 2.85743 0.00208 0.00519 0.00000 0.00519 2.86262 R73 2.05782 0.00126 0.00361 0.00000 0.00361 2.06143 R74 2.63155 0.00405 0.00855 0.00000 0.00855 2.64009 R75 2.63130 0.00404 0.00891 0.00000 0.00891 2.64021 R76 2.85145 0.00178 0.00478 0.00000 0.00478 2.85622 R77 2.05800 0.00133 0.00370 0.00000 0.00370 2.06170 R78 2.63810 0.00427 0.00904 0.00000 0.00904 2.64714 R79 2.84757 0.00193 0.00516 0.00000 0.00516 2.85273 R80 2.07299 0.00093 0.00351 0.00000 0.00351 2.07650 R81 2.07121 0.00104 0.00364 0.00000 0.00364 2.07484 R82 2.07226 0.00092 0.00348 0.00000 0.00348 2.07574 R83 2.07166 0.00099 0.00358 0.00000 0.00358 2.07524 R84 2.07817 0.00092 0.00355 0.00000 0.00355 2.08172 R85 2.07168 0.00100 0.00358 0.00000 0.00358 2.07526 R86 2.06935 0.00108 0.00361 0.00000 0.00361 2.07296 R87 2.06628 0.00080 0.00367 0.00000 0.00367 2.06995 R88 2.06456 0.00043 0.00340 0.00000 0.00340 2.06796 R89 2.07127 0.00101 0.00359 0.00000 0.00359 2.07486 R90 2.85132 0.00182 0.00474 0.00000 0.00474 2.85606 R91 2.07757 0.00095 0.00360 0.00000 0.00360 2.08117 R92 2.07221 0.00098 0.00360 0.00000 0.00360 2.07581 R93 2.62755 0.00381 0.00861 0.00000 0.00861 2.63615 R94 2.63154 0.00377 0.00842 0.00000 0.00842 2.63997 R95 2.64356 0.00430 0.00890 0.00000 0.00890 2.65246 R96 2.05792 0.00126 0.00366 0.00000 0.00366 2.06158 R97 2.05783 0.00127 0.00361 0.00000 0.00361 2.06144 R98 2.63452 0.00432 0.00907 0.00000 0.00907 2.64360 R99 2.67743 0.00498 0.00935 0.00000 0.00935 2.68678 R100 2.85144 0.00203 0.00557 0.00000 0.00557 2.85701 R101 2.68957 0.00468 0.00915 0.00000 0.00915 2.69872 R102 2.85850 0.00213 0.00524 0.00000 0.00524 2.86374 R103 3.50398 0.00200 0.00736 0.00000 0.00736 3.51135 R104 2.07271 0.00094 0.00366 0.00000 0.00366 2.07637 R105 2.07075 0.00101 0.00363 0.00000 0.00363 2.07438 R106 2.06671 0.00065 0.00371 0.00000 0.00371 2.07042 R107 2.07173 0.00096 0.00366 0.00000 0.00366 2.07539 R108 2.07013 0.00099 0.00362 0.00000 0.00362 2.07374 R109 2.07479 0.00092 0.00351 0.00000 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Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.186783 0.001800 NO RMS Displacement 0.039220 0.001200 NO Predicted change in Energy=-1.182352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 11:28:15 2016, MaxMem= 2147483648 cpu: 137.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.06D-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 15 0 -0.495891 0.147688 1.705147 2 15 0 3.411588 0.738047 1.242291 3 14 0 1.692122 -0.756332 1.112665 4 6 0 -1.169627 1.703796 2.486151 5 6 0 -2.486509 1.699817 3.020398 6 6 0 -3.013009 2.898096 3.525163 7 1 0 -4.028863 2.887266 3.921139 8 6 0 -2.297276 4.095476 3.522070 9 6 0 -1.001233 4.075748 3.000089 10 1 0 -0.413289 4.993839 2.986560 11 6 0 -0.426544 2.910205 2.483649 12 6 0 -3.382637 0.483911 3.069656 13 1 0 -3.091270 -0.196895 3.878932 14 1 0 -4.421764 0.790776 3.229933 15 1 0 -3.349870 -0.085224 2.136125 16 6 0 -2.914631 5.377656 4.029695 17 1 0 -3.342043 5.960517 3.199059 18 1 0 -3.723911 5.173780 4.742670 19 1 0 -2.164892 6.011036 4.522370 20 6 0 0.973567 2.981131 1.942895 21 1 0 1.018874 2.564257 0.934118 22 1 0 1.335977 4.014549 1.906537 23 1 0 1.664909 2.397299 2.565604 24 6 0 -0.849412 -1.160445 2.994300 25 6 0 -1.681145 -2.280321 2.783607 26 6 0 -1.807362 -3.238381 3.802018 27 1 0 -2.450270 -4.101742 3.625066 28 6 0 -1.141982 -3.121575 5.020467 29 6 0 -0.318963 -2.004251 5.211633 30 1 0 0.219326 -1.891895 6.153693 31 6 0 -0.150321 -1.026046 4.228188 32 6 0 -2.483702 -2.510525 1.528366 33 1 0 -2.118242 -1.927602 0.681659 34 1 0 -2.458145 -3.570077 1.246002 35 1 0 -3.534639 -2.233820 1.683184 36 6 0 -1.282896 -4.169890 6.099943 37 1 0 -0.325079 -4.680514 6.279613 38 1 0 -1.591517 -3.716791 7.053001 39 1 0 -2.025941 -4.927696 5.821606 40 6 0 0.782865 0.128185 4.523801 41 1 0 0.250264 1.087963 4.527288 42 1 0 1.258123 -0.009525 5.502583 43 1 0 1.580524 0.205761 3.769059 44 6 0 3.945064 2.409885 0.610564 45 6 0 3.333336 3.148148 -0.425148 46 6 0 3.791539 4.440934 -0.721162 47 1 0 3.305529 4.994538 -1.526545 48 6 0 4.856234 5.026463 -0.038181 49 6 0 5.473713 4.275421 0.969712 50 1 0 6.317425 4.703620 1.513156 51 6 0 5.038797 2.992451 1.315612 52 6 0 2.231940 2.602886 -1.295965 53 1 0 1.367259 3.280981 -1.301249 54 1 0 2.581451 2.502486 -2.332666 55 1 0 1.886737 1.620091 -0.967651 56 6 0 5.321964 6.428702 -0.356915 57 1 0 4.955069 7.146470 0.393178 58 1 0 6.418952 6.492356 -0.357564 59 1 0 4.954563 6.755089 -1.338429 60 6 0 5.768380 2.271058 2.429951 61 1 0 6.235673 1.343471 2.071875 62 1 0 6.550143 2.914399 2.853129 63 1 0 5.074376 1.983168 3.232715 64 6 0 4.770316 -0.433359 0.742267 65 6 0 5.194990 -1.404863 1.691745 66 6 0 6.173331 -2.340402 1.330886 67 1 0 6.482470 -3.082948 2.067796 68 6 0 6.770970 -2.341785 0.068093 69 6 0 6.378667 -1.353196 -0.837880 70 1 0 6.844569 -1.319790 -1.823835 71 6 0 5.394638 -0.403597 -0.534228 72 6 0 4.641109 -1.468572 3.100246 73 1 0 3.596428 -1.809246 3.105419 74 1 0 5.236328 -2.158802 3.712464 75 1 0 4.648317 -0.474557 3.567627 76 6 0 7.791503 -3.389611 -0.312761 77 1 0 8.352058 -3.736581 0.565514 78 1 0 7.303274 -4.270303 -0.759451 79 1 0 8.505803 -3.000228 -1.050431 80 6 0 5.052023 0.611512 -1.597745 81 1 0 5.417103 1.610111 -1.327850 82 1 0 5.500137 0.320708 -2.554021 83 1 0 3.969711 0.685544 -1.741440 84 1 0 -5.242897 6.331456 -3.376956 85 6 0 -5.354512 5.444521 -4.014469 86 6 0 -4.770385 4.218691 -3.350882 87 1 0 -4.847613 5.656465 -4.968939 88 1 0 -6.421645 5.306166 -4.235205 89 6 0 -3.780761 4.325266 -2.373491 90 6 0 -5.190149 2.934512 -3.706297 91 6 0 -3.205529 3.208175 -1.747892 92 1 0 -3.450463 5.317946 -2.064234 93 1 0 -5.968526 2.816916 -4.461476 94 6 0 -4.638928 1.784886 -3.130516 95 6 0 -3.628120 1.905207 -2.128884 96 6 0 -2.181357 3.500885 -0.674988 97 6 0 -5.167232 0.446245 -3.605331 98 15 0 -2.988325 0.271501 -1.517086 99 1 0 -1.157596 3.308687 -1.024645 100 1 0 -2.242920 4.553549 -0.369896 101 1 0 -2.318467 2.887182 0.222203 102 1 0 -5.706061 -0.082283 -2.807537 103 1 0 -5.851081 0.585278 -4.452243 104 1 0 -4.345412 -0.213968 -3.918799 105 14 0 -0.940711 0.525096 -0.511602 106 6 0 -4.398552 -0.471472 -0.566560 107 15 0 0.496085 -1.213559 -1.054750 108 6 0 -4.668662 -1.853042 -0.779535 109 6 0 -5.259917 0.267607 0.286428 110 6 0 1.642275 -0.879428 -2.476300 111 6 0 -0.097036 -2.966816 -1.390659 112 6 0 -5.748400 -2.457560 -0.129179 113 6 0 -3.810422 -2.711284 -1.676560 114 6 0 -6.330688 -0.386923 0.913885 115 6 0 -5.082220 1.737812 0.573747 116 6 0 2.786759 -1.723202 -2.572770 117 6 0 1.443581 0.130581 -3.456069 118 6 0 0.033093 -4.024446 -0.449377 119 6 0 -0.706255 -3.245973 -2.648599 120 1 0 -5.933412 -3.518576 -0.302878 121 6 0 -6.591668 -1.745220 0.729921 122 1 0 -2.802522 -2.837593 -1.266543 123 1 0 -4.249112 -3.710166 -1.793798 124 1 0 -3.688935 -2.256861 -2.668138 125 1 0 -6.976923 0.192125 1.574929 126 1 0 -5.393064 2.356435 -0.277186 127 1 0 -5.676357 2.028206 1.449014 128 1 0 -4.035709 1.978622 0.779113 129 6 0 3.682697 -1.544257 -3.630744 130 6 0 3.107360 -2.817192 -1.578827 131 6 0 2.398801 0.283841 -4.472593 132 6 0 0.244854 1.050973 -3.513648 133 6 0 -0.470988 -5.294299 -0.769856 134 6 0 0.728897 -3.897280 0.883401 135 6 0 -1.155178 -4.542658 -2.925431 136 6 0 -0.965080 -2.199543 -3.705175 137 6 0 -7.737540 -2.431304 1.437306 138 1 0 4.553334 -2.197433 -3.686415 139 6 0 3.520584 -0.537439 -4.583104 140 1 0 2.372383 -3.630287 -1.624364 141 1 0 4.103118 -3.227272 -1.778260 142 1 0 3.119663 -2.433622 -0.550318 143 1 0 2.240628 1.066462 -5.215243 144 1 0 0.266645 1.801570 -2.715428 145 1 0 0.224970 1.581222 -4.474186 146 1 0 -0.699999 0.507519 -3.412675 147 1 0 -0.371134 -6.089870 -0.031118 148 6 0 -1.065035 -5.580910 -1.998222 149 1 0 0.292856 -3.121340 1.518199 150 1 0 0.668024 -4.844227 1.434124 151 1 0 1.787843 -3.642225 0.755886 152 1 0 -1.617819 -4.732079 -3.894414 153 1 0 -0.037003 -1.822855 -4.148799 154 1 0 -1.584366 -2.619787 -4.507029 155 1 0 -1.509892 -1.351231 -3.271200 156 1 0 -8.361244 -2.993563 0.727571 157 1 0 -7.367388 -3.151112 2.183132 158 1 0 -8.375400 -1.704911 1.956698 159 6 0 4.551178 -0.318349 -5.664512 160 6 0 -1.618125 -6.952489 -2.305397 161 1 0 5.389421 0.285308 -5.282124 162 1 0 4.968009 -1.271622 -6.015992 163 1 0 4.122919 0.215088 -6.522806 164 1 0 -2.711008 -6.971138 -2.173269 165 1 0 -1.410881 -7.240231 -3.345005 166 1 0 -1.188433 -7.712328 -1.640218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304787 0.0219381 0.0205743 Leave Link 202 at Wed May 11 11:28:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16863.8522494465 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= 166 NActive= 166 NUniq= 166 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= -0.4555553835 Hartrees. Nuclear repulsion after empirical dispersion term = 16863.3966940630 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 11:28:26 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.85D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2865833937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1868 1873 1892 1900 1903 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 11:43:59 2016, MaxMem= 2147483648 cpu: 7418.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 11:44:20 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002678 -0.000903 -0.000251 Ang= -0.33 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003050 0.001102 0.000320 Ang= 0.37 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.50D-01 Max alpha theta= 1.507 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 11:45:50 2016, MaxMem= 2147483648 cpu: 530.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89720047608 DIIS: error= 3.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89720047608 IErMin= 1 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 64.745 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.24D-03 OVMax= 1.20D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89722019382 Delta-E= -0.000019717740 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89722019382 IErMin= 2 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-01 0.918D+00 Coeff: 0.816D-01 0.918D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=5.68D-04 DE=-1.97D-05 OVMax= 1.40D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89787405068 Delta-E= -0.000653856867 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89787405068 IErMin= 1 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=5.68D-04 DE=-6.54D-04 OVMax= 3.75D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89780436259 Delta-E= 0.000069688096 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89787405068 IErMin= 1 ErrMin= 3.71D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 2.16D-05 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.698D+00 0.302D+00 Coeff-En: 0.781D+00 0.219D+00 Coeff: 0.741D+00 0.259D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.09D-03 DE= 6.97D-05 OVMax= 3.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 9.48D-01 E= -4739.89789620657 Delta-E= -0.000091843987 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89789620657 IErMin= 3 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-01 0.181D+00 0.749D+00 Coeff: 0.697D-01 0.181D+00 0.749D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=5.02D-04 DE=-9.18D-05 OVMax= 7.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 9.69D-01 8.96D-01 E= -4739.89789706645 Delta-E= -0.000000859876 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89789706645 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-02 0.115D+00 0.576D+00 0.315D+00 Coeff: -0.673D-02 0.115D+00 0.576D+00 0.315D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.18D-04 DE=-8.60D-07 OVMax= 4.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 9.74D-01 8.69D-01 3.82D-01 E= -4739.89790125330 Delta-E= -0.000004186848 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89790125330 IErMin= 5 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 3.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-02 0.705D-01 0.365D+00 0.224D+00 0.349D+00 Coeff: -0.833D-02 0.705D-01 0.365D+00 0.224D+00 0.349D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=3.22D-05 DE=-4.19D-06 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.75D-01 8.61D-01 4.14D-01 7.15D-01 E= -4739.89790141051 Delta-E= -0.000000157215 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89790141051 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.257D-01 0.141D+00 0.945D-01 0.242D+00 0.500D+00 Coeff: -0.378D-02 0.257D-01 0.141D+00 0.945D-01 0.242D+00 0.500D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=1.34D-05 DE=-1.57D-07 OVMax= 4.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 9.75D-01 8.68D-01 4.06D-01 7.30D-01 CP: 6.54D-01 E= -4739.89790142248 Delta-E= -0.000000011962 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89790142248 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.973D-02 0.570D-01 0.412D-01 0.136D+00 0.386D+00 Coeff-Com: 0.371D+00 Coeff: -0.171D-02 0.973D-02 0.570D-01 0.412D-01 0.136D+00 0.386D+00 Coeff: 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=6.07D-06 DE=-1.20D-08 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 9.75D-01 8.68D-01 4.08D-01 7.13D-01 CP: 7.06D-01 5.86D-01 E= -4739.89790142657 Delta-E= -0.000000004093 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89790142657 IErMin= 8 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 4.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-03 0.344D-02 0.212D-01 0.163D-01 0.624D-01 0.203D+00 Coeff-Com: 0.275D+00 0.419D+00 Coeff: -0.731D-03 0.344D-02 0.212D-01 0.163D-01 0.624D-01 0.203D+00 Coeff: 0.275D+00 0.419D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=2.56D-06 DE=-4.09D-09 OVMax= 1.17D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 9.75D-01 8.67D-01 4.08D-01 7.18D-01 CP: 7.04D-01 6.53D-01 5.96D-01 E= -4739.89790142770 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89790142770 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03 0.855D-03 0.568D-02 0.477D-02 0.226D-01 0.841D-01 Coeff-Com: 0.142D+00 0.333D+00 0.407D+00 Coeff: -0.255D-03 0.855D-03 0.568D-02 0.477D-02 0.226D-01 0.841D-01 Coeff: 0.142D+00 0.333D+00 0.407D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.23D-09 MaxDP=9.62D-07 DE=-1.13D-09 OVMax= 4.26D-06 SCF Done: E(RB97D) = -4739.89790143 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0032 KE= 4.725007252276D+03 PE=-4.484752980620D+04 EE= 1.851922795843D+04 Leave Link 502 at Wed May 11 12:03:40 2016, MaxMem= 2147483648 cpu: 8072.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 12:04:12 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 12:04:43 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 12:07:56 2016, MaxMem= 2147483648 cpu: 1330.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.51205973D-01-4.17865760D-01-6.30062499D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000303758 0.000004861 -0.000095784 2 15 0.000477228 -0.000152091 -0.000608115 3 14 -0.000477293 0.000843389 -0.000769530 4 6 -0.000059266 -0.000201742 -0.000412128 5 6 0.000109295 0.000244260 -0.000038300 6 6 0.000170983 -0.000041373 -0.000001289 7 1 0.000045834 0.000042952 -0.000004744 8 6 -0.000010540 0.000048362 -0.000097625 9 6 -0.000023172 -0.000179349 0.000100701 10 1 -0.000061781 -0.000028310 -0.000000882 11 6 0.000064705 0.000000717 0.000037313 12 6 -0.000338475 -0.000133618 -0.000380206 13 1 -0.000062750 0.000067196 -0.000088742 14 1 0.000101743 -0.000078193 0.000023487 15 1 -0.000023978 0.000049298 0.000151563 16 6 -0.000119642 0.000259086 0.000126266 17 1 0.000086920 -0.000118399 0.000123166 18 1 0.000133597 0.000026091 -0.000097682 19 1 -0.000109274 -0.000108892 -0.000066047 20 6 0.000127929 0.000385576 -0.000181370 21 1 0.000149583 0.000060431 0.000018514 22 1 -0.000047704 -0.000167096 0.000001046 23 1 -0.000207398 0.000123480 -0.000122661 24 6 0.000103438 -0.000109672 -0.000553043 25 6 -0.000055579 0.000097584 0.000121750 26 6 0.000107824 0.000159930 0.000023934 27 1 0.000035691 0.000030995 0.000032719 28 6 -0.000014014 -0.000055827 -0.000094355 29 6 -0.000064136 0.000051565 -0.000164244 30 1 -0.000023241 -0.000023951 -0.000048331 31 6 0.000074896 -0.000010735 0.000203946 32 6 0.000038566 -0.000180670 -0.000560611 33 1 -0.000148186 -0.000089397 0.000019386 34 1 -0.000082080 0.000127434 0.000081884 35 1 0.000018102 -0.000059304 -0.000086412 36 6 -0.000024223 -0.000196813 0.000230719 37 1 -0.000146732 0.000105032 -0.000046896 38 1 0.000043998 -0.000053201 -0.000170129 39 1 0.000113636 0.000105963 0.000044896 40 6 0.000119985 0.000075606 0.000194361 41 1 0.000114950 -0.000133794 0.000085108 42 1 -0.000030001 0.000067383 -0.000175404 43 1 -0.000172034 0.000089704 0.000398958 44 6 -0.000322383 -0.000050717 0.000252938 45 6 -0.000036484 0.000004542 0.000046765 46 6 0.000077927 -0.000156514 0.000135051 47 1 0.000039316 -0.000008174 0.000040199 48 6 -0.000068326 -0.000000913 -0.000020492 49 6 -0.000127850 -0.000082686 -0.000081928 50 1 -0.000046671 -0.000008647 -0.000031148 51 6 0.000026422 0.000009535 -0.000072489 52 6 -0.000253761 -0.000035597 0.000080077 53 1 0.000166790 -0.000091711 0.000037515 54 1 -0.000072664 0.000058801 0.000187155 55 1 0.000025836 0.000237097 -0.000060897 56 6 0.000125466 0.000301428 -0.000060155 57 1 0.000044045 -0.000161253 -0.000103048 58 1 -0.000174433 -0.000030638 -0.000009960 59 1 0.000064093 -0.000054493 0.000146886 60 6 0.000171441 -0.000054798 0.000231848 61 1 -0.000045206 0.000144749 0.000106091 62 1 -0.000103980 -0.000129362 -0.000042212 63 1 0.000139785 0.000004198 -0.000132841 64 6 -0.000493659 -0.000039321 0.000004555 65 6 -0.000033876 -0.000086967 -0.000015059 66 6 -0.000097473 0.000127125 -0.000118271 67 1 -0.000003760 0.000024388 -0.000055633 68 6 -0.000032853 -0.000048592 -0.000044379 69 6 -0.000041966 0.000023147 0.000234817 70 1 0.000008919 -0.000043646 0.000047178 71 6 0.000207272 0.000017155 0.000209753 72 6 0.000121869 -0.000147839 0.000315746 73 1 0.000225007 0.000051587 0.000083355 74 1 -0.000080241 0.000113310 -0.000058176 75 1 -0.000027403 -0.000149845 -0.000042405 76 6 0.000233342 -0.000214898 -0.000078148 77 1 -0.000081274 0.000062793 -0.000131119 78 1 0.000049812 0.000164214 0.000079252 79 1 -0.000107017 -0.000048160 0.000127155 80 6 -0.000237684 -0.000104729 -0.000405540 81 1 0.000007193 -0.000163919 -0.000176870 82 1 -0.000108798 0.000007814 -0.000000542 83 1 0.000190150 0.000059387 0.000058832 84 1 -0.000022255 -0.000135740 -0.000092556 85 6 -0.000140430 0.000270572 -0.000158244 86 6 0.000042693 -0.000024050 0.000057723 87 1 -0.000053130 -0.000068421 0.000169782 88 1 0.000170691 0.000020068 0.000053745 89 6 -0.000017416 -0.000159319 -0.000142214 90 6 0.000158500 0.000008213 0.000131593 91 6 0.000055614 0.000023651 -0.000064057 92 1 -0.000037276 -0.000041250 -0.000048001 93 1 0.000040385 0.000051617 0.000024176 94 6 -0.000144670 0.000081078 -0.000020058 95 6 0.000166682 -0.000171779 0.000083024 96 6 0.000075602 0.000138894 0.000284708 97 6 -0.000165940 -0.000217992 -0.000151963 98 15 -0.000376792 0.000618533 0.000054023 99 1 -0.000202995 0.000205359 0.000024606 100 1 0.000037857 -0.000157599 -0.000003205 101 1 0.000044706 0.000109852 -0.000236344 102 1 0.000058029 0.000087900 -0.000192266 103 1 0.000118252 -0.000056405 0.000126551 104 1 -0.000144218 0.000090056 0.000073111 105 14 0.000474249 -0.001202613 0.000806201 106 6 0.000217326 -0.000010521 0.000023077 107 15 -0.000003057 0.000420775 0.000092117 108 6 0.000144034 -0.000173318 0.000265491 109 6 0.000158846 -0.000148033 0.000182713 110 6 -0.000158232 0.000117313 0.000340398 111 6 -0.000052749 0.000167507 0.000379109 112 6 0.000069866 0.000234575 0.000017962 113 6 0.000021123 -0.000227082 -0.000115943 114 6 0.000083806 -0.000058926 -0.000150007 115 6 0.000154654 0.000200784 0.000322495 116 6 0.000037196 -0.000004374 -0.000069214 117 6 0.000154831 0.000009123 -0.000002296 118 6 -0.000143529 -0.000038889 0.000015607 119 6 0.000051728 -0.000040376 -0.000016382 120 1 -0.000015321 0.000049483 0.000028568 121 6 0.000018743 -0.000013511 -0.000012915 122 1 -0.000236326 0.000049794 0.000091283 123 1 0.000114443 0.000128656 0.000019179 124 1 -0.000034037 -0.000096229 0.000212838 125 1 0.000015527 -0.000058947 -0.000017930 126 1 0.000011660 -0.000021783 0.000111667 127 1 0.000088310 0.000023510 -0.000154737 128 1 -0.000102919 0.000000815 -0.000051109 129 6 -0.000035635 0.000173572 0.000113554 130 6 0.000301724 -0.000097746 0.000106792 131 6 0.000066981 -0.000100627 0.000178249 132 6 -0.000226811 -0.000011914 -0.000031615 133 6 0.000010898 0.000119104 -0.000125931 134 6 -0.000042507 -0.000165401 0.000296472 135 6 0.000246104 -0.000016818 0.000117806 136 6 -0.000190025 0.000054137 -0.000206516 137 6 -0.000233943 -0.000152346 0.000126144 138 1 -0.000036861 0.000038964 -0.000067972 139 6 0.000051386 0.000068830 0.000107257 140 1 0.000444423 0.000077509 -0.000034836 141 1 -0.000136097 0.000017460 0.000065657 142 1 0.000025638 -0.000187304 -0.000248709 143 1 0.000054360 -0.000048185 0.000039977 144 1 0.000021248 -0.000105042 -0.000272482 145 1 -0.000079367 -0.000063382 0.000134691 146 1 0.000213852 0.000198962 -0.000039997 147 1 -0.000059527 0.000016488 -0.000076933 148 6 -0.000041711 0.000063654 -0.000004367 149 1 0.000061819 -0.000191345 -0.000097065 150 1 0.000012520 0.000163628 -0.000041612 151 1 -0.000309438 -0.000124947 0.000075127 152 1 -0.000009677 -0.000018584 0.000074089 153 1 -0.000261643 -0.000156147 0.000023398 154 1 0.000081904 0.000134843 0.000124789 155 1 0.000205260 -0.000118737 -0.000199136 156 1 0.000106687 0.000110097 0.000098235 157 1 -0.000037601 0.000128771 -0.000134333 158 1 0.000079623 -0.000109912 -0.000070269 159 6 0.000186520 0.000020042 -0.000238423 160 6 -0.000094919 -0.000273722 -0.000084957 161 1 -0.000155829 -0.000101040 -0.000051675 162 1 -0.000076509 0.000138478 0.000051650 163 1 0.000059506 -0.000089271 0.000111744 164 1 0.000181313 0.000029751 -0.000006986 165 1 -0.000021454 0.000051418 0.000165665 166 1 -0.000056843 0.000103476 -0.000108833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202613 RMS 0.000169428 Leave Link 716 at Wed May 11 12:08:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.002324599 RMS 0.000273236 Search for a local minimum. Step number 5 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27324D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS 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 --- 0.00212 0.00230 0.00230 0.00232 0.00243 Eigenvalues --- 0.00253 0.00332 0.00341 0.00360 0.00464 Eigenvalues --- 0.00521 0.00530 0.00531 0.00543 0.00556 Eigenvalues --- 0.00558 0.00566 0.00573 0.00577 0.00578 Eigenvalues --- 0.00579 0.00579 0.00580 0.00585 0.00591 Eigenvalues --- 0.00598 0.00598 0.00600 0.00600 0.00608 Eigenvalues --- 0.00611 0.00620 0.00638 0.00686 0.01082 Eigenvalues --- 0.01126 0.01159 0.01171 0.01232 0.01256 Eigenvalues --- 0.01269 0.01291 0.01299 0.01305 0.01308 Eigenvalues --- 0.01318 0.01323 0.01324 0.01329 0.01338 Eigenvalues --- 0.01342 0.01347 0.01360 0.01374 0.01377 Eigenvalues --- 0.01394 0.01401 0.01419 0.01464 0.01464 Eigenvalues --- 0.01464 0.01467 0.01468 0.01472 0.01473 Eigenvalues --- 0.01476 0.01535 0.01745 0.01754 0.01762 Eigenvalues --- 0.01770 0.01780 0.01788 0.01807 0.01816 Eigenvalues --- 0.01918 0.01940 0.01945 0.01949 0.01951 Eigenvalues --- 0.01955 0.01965 0.01967 0.02028 0.02029 Eigenvalues --- 0.02031 0.02031 0.02032 0.02032 0.02033 Eigenvalues --- 0.02035 0.02035 0.02036 0.02037 0.02041 Eigenvalues --- 0.02049 0.02049 0.02052 0.02054 0.02056 Eigenvalues --- 0.02060 0.02063 0.02064 0.02065 0.02065 Eigenvalues --- 0.02076 0.02078 0.02256 0.02584 0.02852 Eigenvalues --- 0.03676 0.04469 0.04672 0.05258 0.06494 Eigenvalues --- 0.06898 0.06933 0.06947 0.06957 0.06973 Eigenvalues --- 0.07005 0.07014 0.07032 0.07043 0.07047 Eigenvalues --- 0.07048 0.07061 0.07062 0.07063 0.07064 Eigenvalues --- 0.07066 0.07071 0.07073 0.07075 0.07085 Eigenvalues --- 0.07087 0.07099 0.07108 0.07112 0.07121 Eigenvalues --- 0.07122 0.07125 0.07137 0.07138 0.07143 Eigenvalues --- 0.07144 0.07144 0.07145 0.07152 0.07155 Eigenvalues --- 0.07160 0.07168 0.07181 0.07182 0.07184 Eigenvalues --- 0.07186 0.07205 0.07213 0.07215 0.07223 Eigenvalues --- 0.07241 0.07259 0.07318 0.07360 0.08608 Eigenvalues --- 0.09306 0.09850 0.10829 0.11307 0.11890 Eigenvalues --- 0.14561 0.14841 0.15250 0.15663 0.15903 Eigenvalues --- 0.15970 0.15990 0.15993 0.15996 0.15996 Eigenvalues --- 0.15997 0.15997 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.16691 0.17981 0.19197 Eigenvalues --- 0.20025 0.20411 0.20959 0.21037 0.21321 Eigenvalues --- 0.21464 0.21757 0.21846 0.21916 0.22652 Eigenvalues --- 0.23256 0.23422 0.23429 0.23436 0.23437 Eigenvalues --- 0.23437 0.23439 0.23440 0.23445 0.23470 Eigenvalues --- 0.23471 0.23477 0.23477 0.23478 0.23480 Eigenvalues --- 0.23481 0.23594 0.24595 0.24938 0.24939 Eigenvalues --- 0.24943 0.24960 0.24970 0.24972 0.24974 Eigenvalues --- 0.24978 0.24979 0.24980 0.24982 0.24983 Eigenvalues --- 0.24983 0.24988 0.24989 0.24991 0.24991 Eigenvalues --- 0.24993 0.24994 0.24994 0.24995 0.24995 Eigenvalues --- 0.24997 0.24997 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25011 0.30522 0.30577 0.30600 0.30686 Eigenvalues --- 0.30778 0.30805 0.30853 0.30893 0.30924 Eigenvalues --- 0.30933 0.30941 0.30944 0.30968 0.30993 Eigenvalues --- 0.31013 0.31045 0.31081 0.31093 0.31108 Eigenvalues --- 0.31161 0.31174 0.31336 0.31461 0.31627 Eigenvalues --- 0.33097 0.33285 0.33302 0.33315 0.33333 Eigenvalues --- 0.33340 0.33349 0.33382 0.33421 0.33452 Eigenvalues --- 0.33488 0.33509 0.33511 0.33527 0.33564 Eigenvalues --- 0.33582 0.33586 0.33587 0.33598 0.33608 Eigenvalues --- 0.33622 0.33626 0.33630 0.33637 0.33646 Eigenvalues --- 0.33652 0.33653 0.33655 0.33668 0.33676 Eigenvalues --- 0.33683 0.33701 0.33702 0.33704 0.33710 Eigenvalues --- 0.33712 0.33716 0.33721 0.33725 0.33733 Eigenvalues --- 0.33737 0.33741 0.33743 0.33746 0.33749 Eigenvalues --- 0.33757 0.33764 0.33771 0.33774 0.33785 Eigenvalues --- 0.33788 0.33795 0.33796 0.33804 0.33815 Eigenvalues --- 0.33830 0.33878 0.33880 0.33921 0.33942 Eigenvalues --- 0.33947 0.33958 0.33971 0.33993 0.34030 Eigenvalues --- 0.34066 0.34094 0.34134 0.34194 0.34200 Eigenvalues --- 0.34312 0.34408 0.34446 0.34453 0.34458 Eigenvalues --- 0.34463 0.34469 0.34472 0.34473 0.34476 Eigenvalues --- 0.34480 0.34497 0.34523 0.34532 0.34537 Eigenvalues --- 0.34542 0.34565 0.34605 0.38772 0.38903 Eigenvalues --- 0.39104 0.39175 0.39218 0.39267 0.39394 Eigenvalues --- 0.39587 0.39729 0.39773 0.39837 0.39883 Eigenvalues --- 0.39939 0.40183 0.40440 0.40516 0.42384 Eigenvalues --- 0.42419 0.42485 0.42553 0.42567 0.42697 Eigenvalues --- 0.42840 0.42896 0.44072 0.44095 0.44107 Eigenvalues --- 0.44171 0.44230 0.44310 0.44398 0.44496 Eigenvalues --- 0.44548 0.44604 0.44642 0.44670 0.44676 Eigenvalues --- 0.44696 0.44719 0.45150 0.45234 0.45315 Eigenvalues --- 0.45345 0.45353 0.45423 0.45480 0.45496 Eigenvalues --- 0.47919 0.54183 RFO step: Lambda=-2.01655141D-03 EMin= 2.11664523D-03 Quartic linear search produced a step of 0.00433. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.21821969 RMS(Int)= 0.00582304 Iteration 2 RMS(Cart)= 0.03266564 RMS(Int)= 0.00011286 Iteration 3 RMS(Cart)= 0.00035637 RMS(Int)= 0.00000998 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000998 ITry= 1 IFail=0 DXMaxC= 1.31D+00 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 4.61174 -0.00007 -0.00002 -0.00459 -0.00461 4.60713 R2 3.52795 -0.00015 -0.00003 -0.00185 -0.00187 3.52608 R3 3.53440 -0.00031 -0.00003 -0.00327 -0.00329 3.53110 R4 4.33167 -0.00165 -0.00002 -0.01248 -0.01252 4.31915 R5 4.31194 -0.00054 -0.00002 -0.00506 -0.00507 4.30687 R6 3.52459 -0.00041 -0.00003 -0.00366 -0.00368 3.52091 R7 3.51934 0.00001 -0.00003 -0.00172 -0.00175 3.51759 R8 4.75718 -0.00082 -0.00003 -0.01023 -0.01026 4.74692 R9 2.68555 0.00007 -0.00003 -0.00212 -0.00215 2.68340 R10 2.67755 0.00040 -0.00003 -0.00185 -0.00189 2.67566 R11 2.65092 -0.00007 -0.00003 -0.00287 -0.00290 2.64802 R12 2.85586 0.00026 -0.00002 -0.00078 -0.00080 2.85507 R13 2.06047 -0.00004 -0.00001 -0.00117 -0.00118 2.05929 R14 2.63615 -0.00017 -0.00003 -0.00313 -0.00316 2.63300 R15 2.64060 -0.00017 -0.00003 -0.00313 -0.00316 2.63745 R16 2.85517 0.00008 -0.00002 -0.00112 -0.00114 2.85404 R17 2.06037 -0.00006 -0.00001 -0.00120 -0.00121 2.05915 R18 2.64256 -0.00003 -0.00003 -0.00290 -0.00294 2.63962 R19 2.83947 0.00014 -0.00002 -0.00169 -0.00172 2.83775 R20 2.07295 -0.00012 -0.00001 -0.00142 -0.00144 2.07152 R21 2.06978 -0.00012 -0.00001 -0.00129 -0.00130 2.06848 R22 2.06704 -0.00015 -0.00001 -0.00155 -0.00156 2.06548 R23 2.08073 -0.00019 -0.00001 -0.00157 -0.00158 2.07914 R24 2.07426 -0.00016 -0.00001 -0.00149 -0.00151 2.07275 R25 2.07527 -0.00017 -0.00001 -0.00152 -0.00153 2.07374 R26 2.06445 -0.00003 -0.00001 -0.00156 -0.00157 2.06288 R27 2.07062 -0.00017 -0.00001 -0.00154 -0.00156 2.06906 R28 2.07576 -0.00027 -0.00001 -0.00178 -0.00179 2.07397 R29 2.66598 0.00022 -0.00003 -0.00242 -0.00246 2.66353 R30 2.69196 0.00061 -0.00003 -0.00136 -0.00140 2.69057 R31 2.65301 -0.00014 -0.00003 -0.00296 -0.00299 2.65002 R32 2.84887 0.00058 -0.00002 -0.00016 -0.00018 2.84868 R33 2.06148 -0.00005 -0.00001 -0.00118 -0.00119 2.06029 R34 2.63276 -0.00021 -0.00003 -0.00315 -0.00319 2.62957 R35 2.64718 -0.00008 -0.00003 -0.00271 -0.00274 2.64444 R36 2.85598 0.00007 -0.00002 -0.00115 -0.00116 2.85482 R37 2.06132 -0.00006 -0.00001 -0.00120 -0.00121 2.06011 R38 2.64054 -0.00008 -0.00003 -0.00295 -0.00298 2.63756 R39 2.85997 0.00019 -0.00002 -0.00108 -0.00110 2.85887 R40 2.06169 -0.00011 -0.00001 -0.00140 -0.00141 2.06027 R41 2.07270 -0.00014 -0.00001 -0.00144 -0.00145 2.07125 R42 2.07440 -0.00005 -0.00001 -0.00118 -0.00119 2.07321 R43 2.07907 -0.00018 -0.00001 -0.00155 -0.00156 2.07751 R44 2.07772 -0.00018 -0.00001 -0.00157 -0.00158 2.07614 R45 2.07342 -0.00016 -0.00001 -0.00149 -0.00150 2.07191 R46 2.07427 -0.00017 -0.00001 -0.00152 -0.00153 2.07273 R47 2.07255 -0.00018 -0.00001 -0.00152 -0.00153 2.07101 R48 2.08034 -0.00039 -0.00001 -0.00222 -0.00223 2.07811 R49 2.66709 -0.00013 -0.00004 -0.00327 -0.00331 2.66378 R50 2.69425 0.00009 -0.00003 -0.00257 -0.00261 2.69165 R51 2.65160 -0.00011 -0.00003 -0.00296 -0.00299 2.64861 R52 2.84635 -0.00010 -0.00002 -0.00193 -0.00196 2.84439 R53 2.06260 -0.00005 -0.00001 -0.00118 -0.00119 2.06140 R54 2.63404 -0.00014 -0.00003 -0.00296 -0.00299 2.63105 R55 2.64642 -0.00011 -0.00003 -0.00279 -0.00282 2.64360 R56 2.85641 0.00008 -0.00002 -0.00112 -0.00114 2.85527 R57 2.06191 -0.00006 -0.00001 -0.00120 -0.00122 2.06070 R58 2.64211 -0.00009 -0.00003 -0.00284 -0.00287 2.63924 R59 2.86245 0.00021 -0.00002 -0.00082 -0.00084 2.86161 R60 2.07656 -0.00019 -0.00001 -0.00165 -0.00166 2.07490 R61 2.07611 -0.00021 -0.00001 -0.00159 -0.00161 2.07450 R62 2.06391 -0.00024 -0.00001 -0.00165 -0.00167 2.06224 R63 2.08080 -0.00019 -0.00001 -0.00157 -0.00159 2.07921 R64 2.07649 -0.00018 -0.00001 -0.00155 -0.00156 2.07494 R65 2.07430 -0.00017 -0.00001 -0.00151 -0.00152 2.07278 R66 2.07612 -0.00018 -0.00001 -0.00157 -0.00158 2.07454 R67 2.07364 -0.00017 -0.00001 -0.00152 -0.00153 2.07211 R68 2.07780 -0.00019 -0.00001 -0.00153 -0.00154 2.07625 R69 2.68958 0.00042 -0.00003 -0.00159 -0.00162 2.68795 R70 2.68587 0.00033 -0.00003 -0.00160 -0.00163 2.68425 R71 2.64737 -0.00008 -0.00003 -0.00290 -0.00294 2.64444 R72 2.86262 0.00019 -0.00002 -0.00088 -0.00089 2.86172 R73 2.06143 -0.00006 -0.00001 -0.00121 -0.00122 2.06021 R74 2.64009 -0.00022 -0.00003 -0.00316 -0.00319 2.63690 R75 2.64021 -0.00024 -0.00003 -0.00327 -0.00331 2.63690 R76 2.85622 0.00009 -0.00002 -0.00109 -0.00111 2.85511 R77 2.06170 -0.00004 -0.00001 -0.00119 -0.00120 2.06050 R78 2.64714 -0.00003 -0.00003 -0.00275 -0.00278 2.64436 R79 2.85273 0.00028 -0.00002 -0.00053 -0.00055 2.85219 R80 2.07650 -0.00023 -0.00001 -0.00169 -0.00171 2.07480 R81 2.07484 -0.00015 -0.00001 -0.00147 -0.00148 2.07336 R82 2.07574 -0.00015 -0.00001 -0.00142 -0.00144 2.07431 R83 2.07524 -0.00017 -0.00001 -0.00151 -0.00152 2.07372 R84 2.08172 -0.00019 -0.00001 -0.00156 -0.00157 2.08015 R85 2.07526 -0.00017 -0.00001 -0.00152 -0.00153 2.07373 R86 2.07296 -0.00019 -0.00001 -0.00162 -0.00163 2.07133 R87 2.06995 -0.00005 -0.00001 -0.00109 -0.00110 2.06885 R88 2.06796 -0.00019 -0.00001 -0.00140 -0.00142 2.06654 R89 2.07486 -0.00017 -0.00001 -0.00151 -0.00152 2.07334 R90 2.85606 0.00010 -0.00002 -0.00106 -0.00108 2.85498 R91 2.08117 -0.00019 -0.00001 -0.00157 -0.00158 2.07959 R92 2.07581 -0.00018 -0.00001 -0.00154 -0.00156 2.07426 R93 2.63615 -0.00024 -0.00003 -0.00314 -0.00317 2.63299 R94 2.63997 -0.00020 -0.00003 -0.00300 -0.00303 2.63694 R95 2.65246 -0.00004 -0.00003 -0.00278 -0.00281 2.64965 R96 2.06158 -0.00006 -0.00001 -0.00124 -0.00125 2.06033 R97 2.06144 -0.00005 -0.00001 -0.00119 -0.00121 2.06024 R98 2.64360 -0.00008 -0.00003 -0.00290 -0.00293 2.64066 R99 2.68678 0.00030 -0.00003 -0.00206 -0.00210 2.68468 R100 2.85701 0.00008 -0.00002 -0.00136 -0.00138 2.85563 R101 2.69872 0.00028 -0.00003 -0.00202 -0.00206 2.69667 R102 2.86374 0.00018 -0.00002 -0.00093 -0.00095 2.86279 R103 3.51135 0.00005 -0.00003 -0.00175 -0.00178 3.50957 R104 2.07637 -0.00023 -0.00001 -0.00174 -0.00175 2.07461 R105 2.07438 -0.00015 -0.00001 -0.00148 -0.00149 2.07289 R106 2.07042 -0.00026 -0.00001 -0.00172 -0.00173 2.06869 R107 2.07539 -0.00021 -0.00001 -0.00165 -0.00167 2.07372 R108 2.07374 -0.00018 -0.00001 -0.00155 -0.00156 2.07218 R109 2.07830 -0.00018 -0.00001 -0.00153 -0.00154 2.07676 R110 4.33734 -0.00064 0.00000 -0.00457 -0.00457 4.33276 R111 3.50708 0.00000 -0.00003 -0.00219 -0.00221 3.50487 R112 4.38413 -0.00046 -0.00001 -0.00246 -0.00246 4.38167 R113 2.69049 0.00016 -0.00003 -0.00251 -0.00254 2.68795 R114 2.68299 0.00004 -0.00003 -0.00270 -0.00273 2.68027 R115 3.50808 0.00031 -0.00003 -0.00070 -0.00073 3.50735 R116 3.55476 0.00030 -0.00003 -0.00091 -0.00094 3.55382 R117 2.64172 -0.00011 -0.00003 -0.00307 -0.00310 2.63862 R118 2.85205 -0.00011 -0.00002 -0.00181 -0.00183 2.85022 R119 2.65146 -0.00007 -0.00003 -0.00284 -0.00287 2.64859 R120 2.85069 0.00025 -0.00002 -0.00078 -0.00080 2.84989 R121 2.69318 0.00086 -0.00003 -0.00074 -0.00076 2.69241 R122 2.68550 0.00022 -0.00003 -0.00232 -0.00235 2.68316 R123 2.68682 0.00047 -0.00003 -0.00163 -0.00166 2.68515 R124 2.69343 0.00037 -0.00003 -0.00201 -0.00205 2.69139 R125 2.06158 -0.00005 -0.00001 -0.00116 -0.00118 2.06041 R126 2.64331 -0.00016 -0.00003 -0.00297 -0.00300 2.64031 R127 2.07003 -0.00019 -0.00001 -0.00155 -0.00156 2.06847 R128 2.07350 -0.00016 -0.00001 -0.00153 -0.00154 2.07196 R129 2.07396 -0.00024 -0.00001 -0.00169 -0.00170 2.07225 R130 2.63678 -0.00014 -0.00003 -0.00290 -0.00293 2.63385 R131 2.06136 -0.00005 -0.00001 -0.00120 -0.00121 2.06015 R132 2.07303 -0.00010 -0.00001 -0.00132 -0.00133 2.07170 R133 2.07304 -0.00016 -0.00001 -0.00151 -0.00153 2.07151 R134 2.06608 -0.00011 -0.00001 -0.00119 -0.00120 2.06488 R135 2.64159 0.00003 -0.00003 -0.00277 -0.00280 2.63879 R136 2.85813 0.00019 -0.00002 -0.00110 -0.00112 2.85701 R137 2.65185 -0.00013 -0.00003 -0.00306 -0.00310 2.64876 R138 2.85804 0.00008 -0.00002 -0.00133 -0.00135 2.85669 R139 2.65191 -0.00001 -0.00003 -0.00272 -0.00275 2.64915 R140 2.85130 0.00005 -0.00002 -0.00135 -0.00136 2.84994 R141 2.64532 -0.00011 -0.00003 -0.00312 -0.00315 2.64217 R142 2.85240 0.00015 -0.00002 -0.00098 -0.00100 2.85140 R143 2.85601 0.00009 -0.00002 -0.00108 -0.00110 2.85491 R144 2.05949 -0.00005 -0.00001 -0.00116 -0.00117 2.05832 R145 2.63680 -0.00028 -0.00003 -0.00325 -0.00329 2.63351 R146 2.07301 -0.00036 -0.00001 -0.00215 -0.00216 2.07085 R147 2.06964 -0.00014 -0.00001 -0.00137 -0.00138 2.06826 R148 2.07449 -0.00030 -0.00001 -0.00185 -0.00186 2.07263 R149 2.63555 -0.00035 -0.00003 -0.00342 -0.00346 2.63208 R150 2.06062 -0.00007 -0.00001 -0.00124 -0.00125 2.05937 R151 2.07098 -0.00027 -0.00001 -0.00192 -0.00193 2.06905 R152 2.07371 -0.00015 -0.00001 -0.00144 -0.00145 2.07225 R153 2.06861 -0.00029 -0.00001 -0.00171 -0.00173 2.06688 R154 2.06027 -0.00007 -0.00001 -0.00125 -0.00126 2.05901 R155 2.63474 -0.00026 -0.00003 -0.00316 -0.00319 2.63155 R156 2.06593 -0.00022 -0.00001 -0.00160 -0.00162 2.06432 R157 2.07329 -0.00016 -0.00001 -0.00148 -0.00150 2.07179 R158 2.07240 -0.00034 -0.00001 -0.00195 -0.00197 2.07044 R159 2.63602 -0.00034 -0.00003 -0.00339 -0.00343 2.63260 R160 2.06045 -0.00006 -0.00001 -0.00121 -0.00122 2.05923 R161 2.07011 -0.00028 -0.00001 -0.00185 -0.00186 2.06825 R162 2.07275 -0.00019 -0.00001 -0.00158 -0.00159 2.07116 R163 2.07422 -0.00027 -0.00001 -0.00175 -0.00176 2.07246 R164 2.07772 -0.00018 -0.00001 -0.00155 -0.00156 2.07617 R165 2.07989 -0.00019 -0.00001 -0.00156 -0.00157 2.07833 R166 2.07378 -0.00015 -0.00001 -0.00147 -0.00148 2.07230 R167 2.85315 0.00010 -0.00002 -0.00110 -0.00112 2.85203 R168 2.85436 0.00008 -0.00002 -0.00112 -0.00114 2.85322 R169 2.08151 -0.00019 -0.00001 -0.00156 -0.00157 2.07994 R170 2.07527 -0.00017 -0.00001 -0.00152 -0.00153 2.07374 R171 2.07408 -0.00015 -0.00001 -0.00147 -0.00149 2.07259 R172 2.08059 -0.00018 -0.00001 -0.00156 -0.00157 2.07902 R173 2.07572 -0.00017 -0.00001 -0.00153 -0.00154 2.07417 R174 2.07393 -0.00016 -0.00001 -0.00148 -0.00149 2.07244 A1 2.39482 0.00009 -0.00001 0.00782 0.00780 2.40262 A2 1.64859 -0.00003 0.00000 -0.00038 -0.00040 1.64819 A3 1.57099 0.00010 0.00000 0.00055 0.00054 1.57152 A4 1.79919 0.00069 0.00001 0.00581 0.00573 1.80493 A5 1.76940 -0.00028 0.00000 -0.00328 -0.00326 1.76614 A6 2.41141 -0.00085 0.00000 -0.01149 -0.01150 2.39991 A7 2.47082 -0.00021 0.00000 -0.00293 -0.00293 2.46788 A8 1.69370 -0.00118 -0.00001 -0.00884 -0.00887 1.68483 A9 1.83816 0.00131 0.00000 0.00447 0.00444 1.84260 A10 2.00339 0.00042 0.00001 0.01135 0.01142 2.01480 A11 1.42057 -0.00019 0.00000 0.00213 0.00213 1.42270 A12 2.12455 0.00007 -0.00001 -0.00833 -0.00836 2.11619 A13 2.08213 -0.00032 0.00001 -0.00040 -0.00040 2.08173 A14 2.11729 0.00050 -0.00001 0.00107 0.00106 2.11835 A15 2.08176 -0.00018 0.00000 -0.00117 -0.00119 2.08057 A16 2.07221 0.00008 0.00000 0.00043 0.00041 2.07262 A17 2.16999 0.00003 0.00000 0.00097 0.00097 2.17096 A18 2.04090 -0.00011 0.00000 -0.00148 -0.00149 2.03941 A19 2.06220 -0.00001 0.00000 -0.00010 -0.00010 2.06210 A20 2.14104 0.00010 0.00000 0.00060 0.00060 2.14164 A21 2.07985 -0.00010 0.00000 -0.00053 -0.00053 2.07932 A22 2.05396 -0.00009 0.00000 -0.00078 -0.00079 2.05318 A23 2.11533 0.00004 0.00000 0.00028 0.00029 2.11562 A24 2.11351 0.00005 0.00000 0.00042 0.00043 2.11394 A25 2.08622 -0.00014 0.00000 -0.00056 -0.00056 2.08566 A26 2.13046 0.00021 0.00000 0.00079 0.00078 2.13123 A27 2.06650 -0.00007 0.00000 -0.00023 -0.00023 2.06627 A28 2.08690 -0.00011 0.00000 0.00021 0.00020 2.08710 A29 2.12881 0.00060 0.00000 0.00186 0.00186 2.13068 A30 2.06747 -0.00049 0.00000 -0.00207 -0.00207 2.06541 A31 1.94538 0.00001 0.00000 -0.00010 -0.00010 1.94528 A32 1.91976 0.00005 -0.00001 -0.00033 -0.00033 1.91943 A33 1.95309 0.00005 0.00000 0.00037 0.00037 1.95346 A34 1.89433 -0.00006 0.00000 -0.00033 -0.00033 1.89400 A35 1.87418 -0.00004 0.00000 0.00019 0.00020 1.87437 A36 1.87453 -0.00003 0.00001 0.00019 0.00019 1.87472 A37 1.93305 -0.00004 0.00000 -0.00047 -0.00048 1.93257 A38 1.94107 0.00000 0.00000 -0.00028 -0.00028 1.94078 A39 1.94037 -0.00001 0.00000 -0.00031 -0.00031 1.94006 A40 1.87773 0.00003 0.00000 0.00048 0.00049 1.87822 A41 1.87354 0.00002 0.00000 0.00046 0.00046 1.87400 A42 1.89555 0.00000 0.00000 0.00018 0.00018 1.89573 A43 1.93152 0.00025 0.00000 0.00106 0.00105 1.93257 A44 1.94406 -0.00002 0.00000 -0.00035 -0.00035 1.94370 A45 1.93623 -0.00012 -0.00001 -0.00128 -0.00129 1.93494 A46 1.89182 -0.00009 0.00001 0.00029 0.00029 1.89211 A47 1.86979 -0.00005 0.00000 0.00005 0.00005 1.86984 A48 1.88802 0.00002 0.00001 0.00027 0.00028 1.88829 A49 2.16965 -0.00131 0.00000 -0.00424 -0.00424 2.16541 A50 2.02448 0.00134 0.00000 0.00432 0.00431 2.02879 A51 2.08700 -0.00003 0.00000 -0.00003 -0.00003 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0.00016 0.00001 0.07211 0.07211 -3.00793 D287 -1.80276 0.00059 0.00001 0.07744 0.07745 -1.72531 D288 1.33809 0.00054 0.00001 0.07074 0.07075 1.40885 D289 2.17123 0.00029 0.00000 0.07402 0.07403 2.24526 D290 -0.97110 0.00023 0.00001 0.06732 0.06733 -0.90377 D291 -3.13581 -0.00005 0.00000 -0.00271 -0.00271 -3.13852 D292 0.00680 -0.00008 0.00000 -0.00427 -0.00428 0.00252 D293 -0.01078 -0.00009 0.00000 -0.00428 -0.00428 -0.01506 D294 3.13184 -0.00012 0.00000 -0.00585 -0.00585 3.12599 D295 1.16081 0.00002 0.00000 0.00042 0.00042 1.16123 D296 -3.03148 -0.00007 0.00000 -0.00036 -0.00036 -3.03184 D297 -0.91286 0.00002 0.00000 0.00049 0.00049 -0.91237 D298 -1.96380 0.00006 0.00000 0.00205 0.00204 -1.96176 D299 0.12710 -0.00002 0.00000 0.00127 0.00126 0.12836 D300 2.24571 0.00006 0.00000 0.00211 0.00211 2.24783 D301 -0.00467 0.00009 0.00000 0.00472 0.00472 0.00005 D302 3.12994 0.00005 0.00000 0.00196 0.00196 3.13190 D303 -3.13649 0.00013 0.00000 0.00948 0.00947 -3.12701 D304 -0.00188 0.00009 0.00000 0.00672 0.00672 0.00484 D305 1.30574 0.00003 0.00001 0.00204 0.00204 1.30779 D306 -2.87292 0.00001 0.00000 0.00170 0.00170 -2.87121 D307 -0.77997 0.00005 0.00001 0.00216 0.00217 -0.77781 D308 -1.84606 -0.00001 0.00001 -0.00293 -0.00293 -1.84899 D309 0.25846 -0.00003 0.00000 -0.00327 -0.00327 0.25519 D310 2.35141 0.00001 0.00001 -0.00281 -0.00281 2.34860 D311 3.12331 0.00019 0.00000 0.01811 0.01815 3.14146 D312 -0.02588 0.00007 0.00000 0.00836 0.00837 -0.01750 D313 -0.00627 0.00000 0.00000 -0.00089 -0.00089 -0.00717 D314 3.12773 -0.00012 0.00000 -0.01064 -0.01067 3.11706 D315 3.13038 -0.00019 0.00000 -0.01754 -0.01750 3.11289 D316 -0.03918 -0.00022 0.00000 -0.01933 -0.01930 -0.05848 D317 -0.02433 0.00003 0.00000 0.00327 0.00326 -0.02106 D318 3.08930 0.00000 0.00000 0.00147 0.00146 3.09075 D319 3.11118 0.00003 0.00000 -0.00109 -0.00110 3.11009 D320 -0.06811 0.00012 0.00000 0.00627 0.00627 -0.06184 D321 -0.02967 0.00009 0.00000 0.00562 0.00562 -0.02405 D322 3.07422 0.00018 -0.00001 0.01298 0.01298 3.08721 D323 3.14021 -0.00004 0.00000 0.00014 0.00013 3.14034 D324 -0.05390 0.00002 0.00000 0.00391 0.00391 -0.04999 D325 -0.00208 -0.00009 0.00000 -0.00625 -0.00624 -0.00833 D326 3.08699 -0.00004 0.00001 -0.00248 -0.00246 3.08453 D327 0.01139 -0.00007 0.00000 -0.00401 -0.00401 0.00738 D328 -3.12350 -0.00002 0.00000 -0.00001 -0.00001 -3.12351 D329 -3.12917 -0.00009 0.00000 -0.00559 -0.00559 -3.13477 D330 0.01913 -0.00005 0.00000 -0.00159 -0.00160 0.01753 D331 -0.01249 0.00006 0.00000 0.00379 0.00379 -0.00870 D332 3.12235 0.00001 0.00000 -0.00023 -0.00023 3.12212 D333 3.13613 0.00010 0.00000 0.00657 0.00657 -3.14049 D334 -0.01221 0.00005 0.00000 0.00254 0.00254 -0.00967 D335 3.13900 -0.00001 0.00000 -0.00138 -0.00137 3.13763 D336 0.03397 -0.00003 0.00000 -0.00188 -0.00187 0.03210 D337 0.00450 0.00010 0.00000 0.00770 0.00769 0.01219 D338 -3.10053 0.00008 0.00000 0.00720 0.00719 -3.09334 D339 1.17358 0.00023 0.00001 0.01395 0.01396 1.18754 D340 -2.99735 0.00010 0.00000 0.01218 0.01219 -2.98516 D341 -0.92939 0.00006 0.00001 0.01172 0.01173 -0.91766 D342 -1.97544 0.00011 0.00000 0.00443 0.00443 -1.97101 D343 0.13682 -0.00002 0.00000 0.00266 0.00266 0.13947 D344 2.20478 -0.00005 0.00000 0.00220 0.00220 2.20698 D345 0.02986 -0.00002 0.00000 -0.00304 -0.00303 0.02682 D346 -3.13399 -0.00001 0.00000 -0.00155 -0.00155 -3.13554 D347 -3.08606 0.00000 0.00000 -0.00141 -0.00140 -3.08746 D348 0.03328 0.00000 0.00000 0.00008 0.00008 0.03336 D349 1.26329 0.00009 0.00001 0.00419 0.00421 1.26750 D350 -2.92734 0.00004 0.00001 0.00347 0.00348 -2.92386 D351 -0.83374 0.00003 0.00001 0.00324 0.00324 -0.83049 D352 -1.90568 0.00007 0.00001 0.00247 0.00247 -1.90320 D353 0.18688 0.00002 0.00000 0.00175 0.00175 0.18863 D354 2.28048 0.00001 0.00000 0.00151 0.00151 2.28199 D355 -3.13058 0.00001 0.00000 0.00069 0.00069 -3.12989 D356 0.03453 -0.00002 0.00000 -0.00133 -0.00133 0.03320 D357 0.04574 -0.00009 0.00000 -0.00618 -0.00617 0.03957 D358 -3.07234 -0.00012 0.00001 -0.00820 -0.00819 -3.08053 D359 1.01790 -0.00002 0.00000 -0.00237 -0.00237 1.01553 D360 3.11334 -0.00007 0.00000 -0.00297 -0.00297 3.11037 D361 -1.07516 -0.00007 0.00000 -0.00306 -0.00306 -1.07821 D362 -2.16039 0.00007 0.00000 0.00483 0.00483 -2.15556 D363 -0.06494 0.00003 0.00000 0.00423 0.00422 -0.06072 D364 2.02975 0.00002 0.00000 0.00414 0.00414 2.03388 D365 0.03182 0.00004 0.00000 0.00266 0.00266 0.03449 D366 -3.14149 0.00004 0.00000 0.00224 0.00224 -3.13926 D367 -3.06090 -0.00003 0.00000 -0.00092 -0.00093 -3.06182 D368 0.04897 -0.00004 -0.00001 -0.00135 -0.00136 0.04762 D369 1.19720 0.00007 0.00000 0.00587 0.00587 1.20307 D370 -2.98085 -0.00001 0.00000 0.00478 0.00478 -2.97607 D371 -0.90995 0.00004 0.00000 0.00573 0.00573 -0.90422 D372 -1.99552 0.00014 0.00001 0.00959 0.00960 -1.98592 D373 0.10961 0.00007 0.00000 0.00850 0.00851 0.11812 D374 2.18051 0.00012 0.00001 0.00945 0.00946 2.18997 D375 -0.89662 -0.00002 0.00000 -0.00234 -0.00234 -0.89897 D376 1.18155 -0.00003 0.00000 -0.00240 -0.00240 1.17915 D377 -3.00393 -0.00003 0.00000 -0.00231 -0.00231 -3.00624 D378 2.25193 0.00003 0.00000 0.00182 0.00182 2.25375 D379 -1.95307 0.00002 0.00000 0.00176 0.00176 -1.95132 D380 0.14463 0.00002 0.00000 0.00185 0.00185 0.14648 D381 -0.02909 0.00003 0.00000 0.00216 0.00216 -0.02693 D382 3.07605 0.00005 0.00001 0.00253 0.00253 3.07858 D383 -3.13374 0.00000 0.00000 0.00164 0.00164 -3.13210 D384 -0.02860 0.00003 0.00000 0.00201 0.00201 -0.02659 D385 -0.00351 -0.00001 0.00000 0.00035 0.00035 -0.00316 D386 -3.10849 -0.00003 -0.00001 -0.00002 -0.00003 -3.10852 D387 -3.12268 -0.00001 0.00000 -0.00115 -0.00115 -3.12382 D388 0.05553 -0.00004 0.00000 -0.00152 -0.00153 0.05400 D389 -0.00592 -0.00004 0.00000 -0.00233 -0.00233 -0.00825 D390 -3.12442 -0.00003 -0.00001 -0.00056 -0.00056 -3.12498 D391 -3.12379 -0.00007 0.00000 -0.00438 -0.00438 -3.12817 D392 0.04089 -0.00006 0.00000 -0.00260 -0.00261 0.03829 D393 -0.02782 0.00002 0.00000 0.00165 0.00165 -0.02617 D394 3.09076 0.00001 0.00000 -0.00012 -0.00011 3.09065 D395 -3.13737 0.00003 0.00000 0.00208 0.00208 -3.13529 D396 -0.01879 0.00002 0.00000 0.00031 0.00031 -0.01847 D397 -1.43332 -0.00001 0.00000 -0.00049 -0.00050 -1.43382 D398 0.64585 -0.00001 0.00000 -0.00037 -0.00037 0.64548 D399 2.76398 -0.00002 0.00000 -0.00058 -0.00059 2.76340 D400 1.67046 0.00001 0.00000 -0.00014 -0.00013 1.67033 D401 -2.53355 0.00001 0.00000 -0.00002 -0.00001 -2.53356 D402 -0.41542 0.00000 0.00000 -0.00022 -0.00022 -0.41564 D403 1.74177 -0.00001 0.00000 -0.00124 -0.00124 1.74053 D404 -2.46217 -0.00001 0.00000 -0.00119 -0.00119 -2.46335 D405 -0.34825 -0.00001 0.00000 -0.00132 -0.00132 -0.34957 D406 -1.37587 0.00000 0.00000 0.00061 0.00061 -1.37526 D407 0.70338 0.00000 0.00000 0.00066 0.00066 0.70404 D408 2.81729 0.00000 0.00000 0.00053 0.00053 2.81782 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 1.310858 0.001800 NO RMS Displacement 0.246599 0.001200 NO Predicted change in Energy=-1.297210D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 12:09:09 2016, MaxMem= 2147483648 cpu: 101.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.56D-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 15 0 -0.555243 0.240604 1.682847 2 15 0 3.378575 0.800211 1.331228 3 14 0 1.655869 -0.689613 1.247572 4 6 0 -1.278411 1.838741 2.318969 5 6 0 -2.630418 1.865192 2.752281 6 6 0 -3.187385 3.088391 3.148682 7 1 0 -4.229038 3.099360 3.468601 8 6 0 -2.471097 4.283336 3.129168 9 6 0 -1.143995 4.235737 2.699695 10 1 0 -0.555709 5.152534 2.672227 11 6 0 -0.537534 3.045052 2.292758 12 6 0 -3.536952 0.657260 2.793761 13 1 0 -3.312662 0.016974 3.654796 14 1 0 -4.581948 0.976113 2.860475 15 1 0 -3.439232 0.042605 1.895256 16 6 0 -3.119125 5.590817 3.518442 17 1 0 -3.485614 6.123943 2.628509 18 1 0 -3.975988 5.426376 4.183143 19 1 0 -2.404451 6.251689 4.025120 20 6 0 0.894340 3.091941 1.842682 21 1 0 1.008078 2.617748 0.866026 22 1 0 1.256345 4.122766 1.770838 23 1 0 1.542154 2.549322 2.542969 24 6 0 -0.966082 -0.987595 3.029815 25 6 0 -1.715296 -2.163633 2.824291 26 6 0 -1.893196 -3.054514 3.892566 27 1 0 -2.469119 -3.963795 3.718830 28 6 0 -1.360111 -2.817032 5.155783 29 6 0 -0.619536 -1.644357 5.341891 30 1 0 -0.186649 -1.436177 6.320527 31 6 0 -0.402578 -0.728348 4.311384 32 6 0 -2.369695 -2.529721 1.516556 33 1 0 -1.948928 -1.989536 0.668145 34 1 0 -2.261482 -3.602962 1.322153 35 1 0 -3.443214 -2.305107 1.543449 36 6 0 -1.554268 -3.795037 6.290700 37 1 0 -0.594709 -4.234554 6.598418 38 1 0 -1.979418 -3.296523 7.172605 39 1 0 -2.225165 -4.611678 5.998969 40 6 0 0.427261 0.499327 4.616174 41 1 0 -0.156272 1.420594 4.498612 42 1 0 0.803710 0.455795 5.644502 43 1 0 1.293642 0.579699 3.943684 44 6 0 3.881901 2.480936 0.704108 45 6 0 3.166131 3.281983 -0.208582 46 6 0 3.625256 4.571771 -0.508730 47 1 0 3.057159 5.175039 -1.218155 48 6 0 4.787885 5.095096 0.050641 49 6 0 5.503729 4.283192 0.936866 50 1 0 6.423961 4.662497 1.382323 51 6 0 5.074753 3.000207 1.283982 52 6 0 1.938727 2.811653 -0.941971 53 1 0 1.108233 3.516019 -0.801515 54 1 0 2.141251 2.747783 -2.019015 55 1 0 1.604560 1.827363 -0.609675 56 6 0 5.255374 6.496066 -0.268243 57 1 0 5.013472 7.188000 0.552308 58 1 0 6.343703 6.528310 -0.410103 59 1 0 4.775113 6.876436 -1.178069 60 6 0 5.917794 2.210312 2.262990 61 1 0 6.304792 1.288348 1.809803 62 1 0 6.767185 2.812587 2.606704 63 1 0 5.324409 1.905202 3.135892 64 6 0 4.699653 -0.370136 0.739662 65 6 0 5.284107 -1.249432 1.692806 66 6 0 6.236440 -2.185379 1.274099 67 1 0 6.671408 -2.854526 2.016805 68 6 0 6.654700 -2.277516 -0.053935 69 6 0 6.104911 -1.380387 -0.970451 70 1 0 6.426189 -1.421143 -2.011616 71 6 0 5.139381 -0.434025 -0.609492 72 6 0 4.939473 -1.207020 3.166819 73 1 0 3.920683 -1.572209 3.351659 74 1 0 5.641189 -1.826718 3.738977 75 1 0 4.976161 -0.177662 3.546254 76 6 0 7.650870 -3.326743 -0.489214 77 1 0 8.338781 -3.583803 0.326206 78 1 0 7.138652 -4.253099 -0.791182 79 1 0 8.241439 -2.982457 -1.347654 80 6 0 4.604844 0.463749 -1.698665 81 1 0 4.965927 1.491998 -1.581389 82 1 0 4.918247 0.092150 -2.679610 83 1 0 3.511849 0.496201 -1.684560 84 1 0 -5.053702 5.925773 -4.213443 85 6 0 -5.159481 4.971317 -4.744096 86 6 0 -4.609188 3.827917 -3.924159 87 1 0 -4.624438 5.062935 -5.701368 88 1 0 -6.221198 4.817720 -4.976473 89 6 0 -3.646114 4.039831 -2.939825 90 6 0 -5.034889 2.516039 -4.136106 91 6 0 -3.102318 3.000982 -2.171019 92 1 0 -3.312418 5.058579 -2.741067 93 1 0 -5.793741 2.317308 -4.893241 94 6 0 -4.515048 1.438726 -3.413728 95 6 0 -3.530113 1.666897 -2.406648 96 6 0 -2.106739 3.411848 -1.111047 97 6 0 -5.048000 0.059237 -3.742307 98 15 0 -2.930299 0.111120 -1.588779 99 1 0 -1.075763 3.179326 -1.408153 100 1 0 -2.170912 4.491912 -0.930532 101 1 0 -2.271851 2.905516 -0.154626 102 1 0 -5.616621 -0.364719 -2.904961 103 1 0 -5.704596 0.104089 -4.619401 104 1 0 -4.227375 -0.641564 -3.950131 105 14 0 -0.908286 0.457552 -0.564875 106 6 0 -4.362083 -0.479324 -0.568353 107 15 0 0.562846 -1.296853 -0.931078 108 6 0 -4.663785 -1.868690 -0.611522 109 6 0 -5.197265 0.375182 0.195826 110 6 0 1.778214 -1.033446 -2.308853 111 6 0 -0.004716 -3.071919 -1.183431 112 6 0 -5.757111 -2.362938 0.102627 113 6 0 -3.824619 -2.850639 -1.390277 114 6 0 -6.283083 -0.172258 0.892755 115 6 0 -4.971985 1.861090 0.321025 116 6 0 2.971566 -1.810236 -2.259240 117 6 0 1.596292 -0.118308 -3.379109 118 6 0 0.000403 -4.046702 -0.149607 119 6 0 -0.470769 -3.453288 -2.474073 120 1 0 -5.968048 -3.431706 0.057474 121 6 0 -6.581178 -1.533547 0.867589 122 1 0 -2.822536 -2.948441 -0.960874 123 1 0 -4.286442 -3.845056 -1.385736 124 1 0 -3.688949 -2.525226 -2.428645 125 1 0 -6.910288 0.496082 1.483036 126 1 0 -5.265460 2.392427 -0.591892 127 1 0 -5.553648 2.263902 1.158319 128 1 0 -3.918268 2.089022 0.499039 129 6 0 3.927860 -1.660513 -3.265708 130 6 0 3.291885 -2.792985 -1.155909 131 6 0 2.609277 0.009872 -4.339362 132 6 0 0.357754 0.721618 -3.593052 133 6 0 -0.477176 -5.336424 -0.421231 134 6 0 0.525884 -3.810633 1.244154 135 6 0 -0.897981 -4.766473 -2.693005 136 6 0 -0.594840 -2.500218 -3.637272 137 6 0 -7.743335 -2.101421 1.648153 138 1 0 4.835304 -2.260242 -3.208576 139 6 0 3.778320 -0.746633 -4.307132 140 1 0 2.620087 -3.658450 -1.179123 141 1 0 4.323802 -3.144245 -1.254083 142 1 0 3.205768 -2.327619 -0.166483 143 1 0 2.461223 0.719452 -5.153101 144 1 0 0.284332 1.534704 -2.863470 145 1 0 0.376785 1.168943 -4.594074 146 1 0 -0.561062 0.134409 -3.507924 147 1 0 -0.475617 -6.066950 0.387172 148 6 0 -0.926427 -5.723630 -1.681177 149 1 0 0.022445 -2.985865 1.753684 150 1 0 0.386665 -4.708517 1.857666 151 1 0 1.594149 -3.567719 1.229892 152 1 0 -1.248093 -5.034769 -3.689437 153 1 0 0.381797 -2.171009 -4.005609 154 1 0 -1.128758 -2.983413 -4.463527 155 1 0 -1.168552 -1.613658 -3.341282 156 1 0 -8.381657 -2.725988 1.008219 157 1 0 -7.391004 -2.737651 2.473162 158 1 0 -8.360837 -1.303186 2.077186 159 6 0 4.867806 -0.553293 -5.333495 160 6 0 -1.454919 -7.114705 -1.936680 161 1 0 5.641806 0.128803 -4.949946 162 1 0 5.359658 -1.504147 -5.574734 163 1 0 4.471699 -0.118472 -6.259202 164 1 0 -2.555060 -7.120454 -1.931252 165 1 0 -1.131953 -7.487310 -2.917290 166 1 0 -1.113425 -7.816702 -1.166417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0307043 0.0221398 0.0207653 Leave Link 202 at Wed May 11 12:09:37 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16945.3588991197 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= 166 NActive= 166 NUniq= 166 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= -0.4708435873 Hartrees. Nuclear repulsion after empirical dispersion term = 16944.8880555324 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 12:10:07 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.06D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.92D-07 NDBF= 10330 NBFD= 10330 NRank= 10214 NBFDU= 10214 S*AI*S= 17.2442340110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1905 1908 1914 1921 1922 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 12:25:54 2016, MaxMem= 2147483648 cpu: 7460.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 12:26:12 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.031065 0.013377 -0.003088 Ang= 3.89 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.17082395862 Leave Link 401 at Wed May 11 12:27:58 2016, MaxMem= 2147483648 cpu: 693.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.59004915320 DIIS: error= 6.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.59004915320 IErMin= 1 ErrMin= 6.18D-03 ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 1.64D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.430 Goal= None Shift= 0.000 GapD= 0.430 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.07D-04 MaxDP=2.29D-02 OVMax= 9.22D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.07D-04 CP: 9.97D-01 E= -4739.85857677218 Delta-E= -0.268527618977 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.85857677218 IErMin= 2 ErrMin= 4.23D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.64D-01 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: 0.869D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.866D-02 0.991D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=7.42D-03 DE=-2.69D-01 OVMax= 1.70D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.65D-05 CP: 9.97D-01 9.80D-01 E= -4739.85488616894 Delta-E= 0.003690603236 Rises=F Damp=F DIIS: error= 8.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.85857677218 IErMin= 2 ErrMin= 4.23D-04 ErrMax= 8.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.981D-03 0.649D+00 0.352D+00 Coeff-En: 0.000D+00 0.730D+00 0.270D+00 Coeff: -0.253D-03 0.709D+00 0.291D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=3.12D-03 DE= 3.69D-03 OVMax= 1.25D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.64D-05 CP: 9.97D-01 9.91D-01 5.21D-01 E= -4739.85998156020 Delta-E= -0.005095391254 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.85998156020 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.117D-02 0.371D+00 0.181D+00 0.449D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-02 0.371D+00 0.181D+00 0.450D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.52D-03 DE=-5.10D-03 OVMax= 4.45D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.96D-06 CP: 9.97D-01 9.94D-01 4.72D-01 5.45D-01 E= -4739.86019575811 Delta-E= -0.000214197909 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.86019575811 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.664D-03 0.197D+00 0.905D-01 0.333D+00 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: -0.663D-03 0.197D+00 0.904D-01 0.333D+00 0.381D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=7.42D-04 DE=-2.14D-04 OVMax= 2.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -4739.85946826905 Delta-E= 0.000727489052 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.85946826905 IErMin= 1 ErrMin= 5.90D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=7.42D-04 DE= 7.27D-04 OVMax= 3.37D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -4739.85933343296 Delta-E= 0.000134836093 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.85946826905 IErMin= 1 ErrMin= 5.90D-05 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 2.44D-05 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: 0.738D+00 0.262D+00 Coeff-En: 0.815D+00 0.185D+00 Coeff: 0.783D+00 0.217D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.02D-03 DE= 1.35D-04 OVMax= 2.44D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 9.38D-01 E= -4739.85949785739 Delta-E= -0.000164424426 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.85949785739 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D+00 0.444D-01 0.803D+00 Coeff: 0.153D+00 0.444D-01 0.803D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.66D-04 DE=-1.64D-04 OVMax= 7.62D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 9.51D-01 9.09D-01 E= -4739.85949318019 Delta-E= 0.000004677193 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.85949785739 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.465D-02 0.659D+00 0.334D+00 Coeff: 0.115D-01-0.465D-02 0.659D+00 0.334D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.99D-04 DE= 4.68D-06 OVMax= 5.54D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.95D-07 CP: 1.00D+00 9.49D-01 1.00D+00 4.30D-01 E= -4739.85949931800 Delta-E= -0.000006137805 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.85949931800 IErMin= 5 ErrMin= 6.42D-06 ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02-0.695D-02 0.381D+00 0.230D+00 0.401D+00 Coeff: -0.534D-02-0.695D-02 0.381D+00 0.230D+00 0.401D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.29D-05 DE=-6.14D-06 OVMax= 1.39D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 9.52D-01 9.90D-01 4.65D-01 6.19D-01 E= -4739.85949958302 Delta-E= -0.000000265027 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.85949958302 IErMin= 6 ErrMin= 2.82D-06 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02-0.451D-02 0.222D+00 0.139D+00 0.301D+00 0.348D+00 Coeff: -0.468D-02-0.451D-02 0.222D+00 0.139D+00 0.301D+00 0.348D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.57D-05 DE=-2.65D-07 OVMax= 6.80D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 1.00D+00 9.52D-01 9.94D-01 4.49D-01 6.37D-01 CP: 5.57D-01 E= -4739.85949962653 Delta-E= -0.000000043507 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.85949962653 IErMin= 7 ErrMin= 9.97D-07 ErrMax= 9.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02-0.187D-02 0.898D-01 0.577D-01 0.146D+00 0.266D+00 Coeff-Com: 0.445D+00 Coeff: -0.233D-02-0.187D-02 0.898D-01 0.577D-01 0.146D+00 0.266D+00 Coeff: 0.445D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=6.37D-06 DE=-4.35D-08 OVMax= 2.10D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 9.52D-01 9.94D-01 4.49D-01 6.24D-01 CP: 6.04D-01 6.11D-01 E= -4739.85949963353 Delta-E= -0.000000006999 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.85949963353 IErMin= 8 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-03-0.611D-03 0.307D-01 0.201D-01 0.575D-01 0.135D+00 Coeff-Com: 0.318D+00 0.441D+00 Coeff: -0.922D-03-0.611D-03 0.307D-01 0.201D-01 0.575D-01 0.135D+00 Coeff: 0.318D+00 0.441D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.29D-06 DE=-7.00D-09 OVMax= 7.16D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 9.53D-01 9.94D-01 4.48D-01 6.24D-01 CP: 5.92D-01 6.62D-01 7.06D-01 E= -4739.85949963360 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.85949963360 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03-0.203D-03 0.106D-01 0.705D-02 0.218D-01 0.601D-01 Coeff-Com: 0.164D+00 0.315D+00 0.423D+00 Coeff: -0.380D-03-0.203D-03 0.106D-01 0.705D-02 0.218D-01 0.601D-01 Coeff: 0.164D+00 0.315D+00 0.423D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=1.43D-06 DE=-6.91D-11 OVMax= 4.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 9.53D-01 9.94D-01 4.48D-01 6.24D-01 CP: 5.96D-01 6.59D-01 7.57D-01 6.09D-01 E= -4739.85949963419 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.85949963419 IErMin=10 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03-0.802D-04 0.417D-02 0.281D-02 0.905D-02 0.280D-01 Coeff-Com: 0.819D-01 0.182D+00 0.331D+00 0.361D+00 Coeff: -0.175D-03-0.802D-04 0.417D-02 0.281D-02 0.905D-02 0.280D-01 Coeff: 0.819D-01 0.182D+00 0.331D+00 0.361D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=4.84D-07 DE=-5.86D-10 OVMax= 1.89D-06 SCF Done: E(RB97D) = -4739.85949963 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0030 KE= 4.725558098077D+03 PE=-4.501084106894D+04 EE= 1.860053541569D+04 Leave Link 502 at Wed May 11 12:46:55 2016, MaxMem= 2147483648 cpu: 8852.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 12:47:15 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 12:47:31 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 12:50:29 2016, MaxMem= 2147483648 cpu: 1347.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57831134D-01-4.16906676D-01-7.48120739D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000259684 0.000287973 0.000145633 2 15 -0.000851338 0.001213134 0.000455075 3 14 -0.000397454 -0.000695408 0.002301412 4 6 -0.000878259 0.000317187 -0.001897376 5 6 0.000398363 -0.001455559 0.000497154 6 6 -0.000490239 0.000188905 0.000852207 7 1 -0.000295775 0.000009810 0.000086212 8 6 -0.000650445 0.000599357 0.000230991 9 6 0.000166813 0.000761396 -0.000161629 10 1 0.000209571 0.000328204 0.000008414 11 6 0.001464124 -0.000032589 0.000160245 12 6 0.002340724 -0.000869810 0.002730882 13 1 0.000550160 -0.000374991 0.000564493 14 1 0.000835840 -0.000685220 0.000234602 15 1 0.001544426 -0.000628625 0.000841580 16 6 -0.000006721 0.000017072 0.000077448 17 1 -0.000098159 0.000159025 -0.000241287 18 1 -0.000283587 0.000006227 0.000213064 19 1 0.000179284 0.000221833 0.000159338 20 6 -0.002792357 -0.002761439 0.004438684 21 1 -0.004652593 0.000015354 0.013244748 22 1 0.000308562 -0.000077518 -0.000292737 23 1 0.000519149 -0.000035397 0.000807677 24 6 -0.001607511 0.002306603 0.000444738 25 6 -0.003102262 0.001616858 0.000705375 26 6 -0.000723696 -0.000422524 0.000155871 27 1 -0.000183611 -0.000273801 -0.000121068 28 6 -0.000148495 -0.000689105 0.000366275 29 6 0.000346422 0.000108458 0.000691332 30 1 0.000135097 -0.000027273 0.000360270 31 6 -0.000442414 0.000725497 0.000040429 32 6 -0.003332732 0.001124782 0.003114731 33 1 0.000740429 -0.000052157 0.001275200 34 1 -0.000251249 0.000552890 0.000125300 35 1 0.000719112 0.000379728 0.001161429 36 6 0.000004321 -0.000018969 0.000010363 37 1 0.000253977 -0.000141920 0.000082551 38 1 -0.000123048 0.000109563 0.000300164 39 1 -0.000206656 -0.000272593 -0.000035640 40 6 0.000666833 -0.000037225 0.000250196 41 1 0.000183592 -0.000315436 0.000507881 42 1 0.000275527 -0.000174990 0.000204744 43 1 0.000265558 -0.000404589 -0.000928633 44 6 0.000902409 -0.002788169 -0.003701201 45 6 0.002604894 -0.000293986 -0.002902282 46 6 -0.000607121 0.000593972 -0.000307291 47 1 -0.000254291 0.000249844 -0.000262451 48 6 0.000461940 0.000886008 0.000052077 49 6 0.000223793 0.000262495 0.000358723 50 1 0.000305167 0.000095701 0.000171117 51 6 0.001251790 -0.000272599 0.000048569 52 6 0.002801389 0.000650626 -0.009377848 53 1 0.000924044 0.000471622 -0.004086409 54 1 0.000789925 -0.000238406 -0.001436194 55 1 0.000850832 -0.001463973 -0.003679616 56 6 0.000041318 0.000082290 -0.000023913 57 1 -0.000022642 0.000245279 0.000234165 58 1 0.000336356 0.000019740 -0.000059051 59 1 -0.000163729 0.000152775 -0.000298164 60 6 0.000479583 0.000759292 -0.000354953 61 1 0.000410979 0.000660553 0.000451256 62 1 0.000153672 0.000167862 0.000421775 63 1 0.000055491 0.000605799 0.000126659 64 6 0.000962999 -0.000819632 0.000150144 65 6 -0.000525585 0.000468000 0.000581886 66 6 0.000121267 -0.000922603 0.000468267 67 1 0.000181071 -0.000341667 0.000114202 68 6 0.001236918 0.000613586 -0.000442595 69 6 0.004537414 0.003135375 0.001072193 70 1 0.000726985 0.000504327 0.001212757 71 6 0.001870722 0.004843666 0.001011038 72 6 -0.001022084 0.000206424 -0.000298475 73 1 -0.000656355 0.000056304 -0.000113318 74 1 -0.000044005 -0.000198501 0.000215100 75 1 -0.000104114 -0.000970779 0.000096838 76 6 0.000031528 0.000246658 -0.000005271 77 1 0.000142627 -0.000142961 0.000155048 78 1 -0.000215810 -0.000399678 -0.000134025 79 1 0.000157065 0.000099998 -0.000258266 80 6 0.010462729 0.013784805 0.008469622 81 1 0.000642096 0.001965627 0.003305117 82 1 0.003709140 0.009026677 0.012132468 83 1 0.003899397 0.004301330 0.001527651 84 1 0.000026596 0.000274047 0.000166324 85 6 -0.000048510 0.000082941 -0.000070022 86 6 -0.000308362 0.000695740 -0.000374252 87 1 0.000122802 0.000020583 -0.000265463 88 1 -0.000301823 -0.000001501 -0.000091982 89 6 0.000198080 0.000769761 -0.000012451 90 6 -0.000607613 -0.000017187 -0.000625378 91 6 0.000435358 -0.000064298 0.000475343 92 1 0.000097618 0.000386836 0.000056001 93 1 -0.000282297 -0.000056026 -0.000271719 94 6 -0.000005751 -0.000557889 0.000152737 95 6 -0.000243166 -0.000269149 0.000879086 96 6 0.000514599 0.000106115 0.000249874 97 6 0.000123961 -0.000179946 -0.000101433 98 15 0.001513881 -0.001082651 -0.001197083 99 1 0.000137056 0.000161286 -0.000081611 100 1 -0.000019744 0.000450175 0.000048652 101 1 0.000604340 0.000167078 0.000198677 102 1 -0.000324357 -0.000341706 0.000387313 103 1 -0.000288801 -0.000020454 -0.000200362 104 1 -0.000071498 -0.000128042 -0.000181522 105 14 -0.000057375 -0.001605096 -0.000515272 106 6 0.001474189 0.000529945 -0.000027566 107 15 -0.000156323 -0.000354085 0.000410638 108 6 -0.000038473 0.000089128 -0.001599868 109 6 -0.002476070 0.001391434 -0.002902655 110 6 -0.000685941 -0.000178256 0.000301019 111 6 0.001794723 0.000461852 0.000422227 112 6 -0.000509087 -0.001013200 -0.000153117 113 6 0.000848686 -0.000967106 -0.001621160 114 6 -0.001012601 0.000345785 -0.000675889 115 6 -0.000746566 0.000151534 -0.001635540 116 6 -0.004105783 -0.008194417 -0.004002469 117 6 -0.000863684 0.000661605 0.001328926 118 6 0.001596806 -0.000068936 0.000229661 119 6 -0.001675954 0.001214279 0.000198319 120 1 0.000008881 -0.000345684 0.000039202 121 6 -0.000600709 0.000070672 0.000580029 122 1 0.000481728 -0.000306172 -0.002414525 123 1 -0.000352500 -0.000293610 -0.000038001 124 1 0.000051174 0.000095498 -0.000538583 125 1 -0.000194498 0.000209697 0.000244318 126 1 -0.000111073 -0.000045291 -0.000556837 127 1 0.000105703 0.000095028 0.000019308 128 1 -0.001642511 -0.000830792 -0.000145794 129 6 -0.008909165 -0.013074884 -0.009881214 130 6 -0.003367991 -0.003562587 -0.001260917 131 6 0.001356436 0.000086653 -0.001014050 132 6 0.000418809 0.000406622 -0.000066754 133 6 0.000236718 -0.000344752 0.000197127 134 6 0.002667725 0.000401322 -0.001803012 135 6 -0.001084627 -0.000128695 -0.000667477 136 6 -0.001504269 -0.001411932 -0.000625473 137 6 -0.000114287 -0.000007790 0.000095737 138 1 -0.001667155 0.000367468 -0.000367268 139 6 -0.006355500 -0.005843326 -0.009178333 140 1 -0.002295294 -0.000538212 0.000028497 141 1 -0.002492354 -0.000705396 0.000246499 142 1 -0.000005270 -0.001662722 -0.000737159 143 1 0.000171662 0.000326134 -0.000208194 144 1 0.000379029 0.001167223 0.001556861 145 1 -0.000146539 0.000195322 -0.000222877 146 1 0.000370973 0.001957960 0.000611655 147 1 0.000078990 -0.000374655 0.000350062 148 6 -0.000394816 -0.000898513 -0.000001401 149 1 0.004355299 -0.001785256 -0.001860877 150 1 -0.000192872 0.000074882 0.000595258 151 1 0.000770180 0.000040835 -0.000534901 152 1 -0.000124219 -0.000218773 -0.000411855 153 1 -0.001148325 -0.000620437 -0.000842676 154 1 -0.000441991 -0.000077004 -0.000181604 155 1 -0.000576510 -0.001543006 0.000312957 156 1 -0.000219056 -0.000142159 -0.000173954 157 1 0.000163218 -0.000160867 0.000178190 158 1 -0.000191658 0.000210499 0.000102792 159 6 -0.000785784 -0.000674816 0.000323629 160 6 0.000007159 -0.000076610 -0.000007570 161 1 0.000718234 0.000638952 0.000615226 162 1 0.000148779 -0.000198045 0.000018584 163 1 -0.000067669 0.000232126 0.000030824 164 1 -0.000315693 -0.000070197 0.000019083 165 1 0.000066692 -0.000136072 -0.000312642 166 1 0.000096619 -0.000265212 0.000186437 ------------------------------------------------------------------- Cartesian Forces: Max 0.013784805 RMS 0.002017863 Leave Link 716 at Wed May 11 12:50:44 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.126243494 RMS 0.012381357 Search for a local minimum. Step number 6 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12381D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 3.84D-02 DEPred=-1.30D-03 R=-2.96D+01 Trust test=-2.96D+01 RLast= 5.41D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96124. Iteration 1 RMS(Cart)= 0.20948473 RMS(Int)= 0.00533238 Iteration 2 RMS(Cart)= 0.03135253 RMS(Int)= 0.00010544 Iteration 3 RMS(Cart)= 0.00033619 RMS(Int)= 0.00000037 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60713 0.00599 0.00443 0.00000 0.00443 4.61156 R2 3.52608 0.00599 0.00180 0.00000 0.00180 3.52788 R3 3.53110 0.00448 0.00317 0.00000 0.00317 3.53427 R4 4.31915 -0.00291 0.01203 0.00000 0.01203 4.33118 R5 4.30687 0.05248 0.00488 0.00000 0.00488 4.31175 R6 3.52091 0.01102 0.00354 0.00000 0.00354 3.52445 R7 3.51759 -0.01430 0.00168 0.00000 0.00168 3.51927 R8 4.74692 0.05393 0.00986 0.00000 0.00986 4.75678 R9 2.68340 -0.00289 0.00207 0.00000 0.00207 2.68547 R10 2.67566 -0.00369 0.00181 0.00000 0.00181 2.67748 R11 2.64802 0.00104 0.00279 0.00000 0.00279 2.65080 R12 2.85507 -0.00118 0.00077 0.00000 0.00077 2.85583 R13 2.05929 0.00031 0.00114 0.00000 0.00114 2.06043 R14 2.63300 0.00040 0.00304 0.00000 0.00304 2.63603 R15 2.63745 0.00110 0.00304 0.00000 0.00304 2.64048 R16 2.85404 0.00050 0.00109 0.00000 0.00109 2.85513 R17 2.05915 0.00039 0.00117 0.00000 0.00117 2.06032 R18 2.63962 0.00183 0.00282 0.00000 0.00282 2.64244 R19 2.83775 -0.01219 0.00165 0.00000 0.00165 2.83940 R20 2.07152 0.00077 0.00138 0.00000 0.00138 2.07290 R21 2.06848 -0.00097 0.00125 0.00000 0.00125 2.06973 R22 2.06548 -0.00029 0.00150 0.00000 0.00150 2.06698 R23 2.07914 0.00031 0.00152 0.00000 0.00152 2.08067 R24 2.07275 0.00034 0.00145 0.00000 0.00145 2.07420 R25 2.07374 0.00033 0.00147 0.00000 0.00147 2.07521 R26 2.06288 -0.01256 0.00151 0.00000 0.00151 2.06439 R27 2.06906 0.00004 0.00150 0.00000 0.00150 2.07056 R28 2.07397 0.00081 0.00172 0.00000 0.00172 2.07569 R29 2.66353 0.00029 0.00236 0.00000 0.00236 2.66589 R30 2.69057 0.00199 0.00134 0.00000 0.00134 2.69191 R31 2.65002 0.00116 0.00288 0.00000 0.00288 2.65289 R32 2.84868 -0.00435 0.00018 0.00000 0.00018 2.84886 R33 2.06029 0.00035 0.00114 0.00000 0.00114 2.06143 R34 2.62957 0.00005 0.00306 0.00000 0.00306 2.63263 R35 2.64444 0.00028 0.00264 0.00000 0.00264 2.64708 R36 2.85482 0.00048 0.00112 0.00000 0.00112 2.85594 R37 2.06011 0.00038 0.00116 0.00000 0.00116 2.06128 R38 2.63756 0.00127 0.00286 0.00000 0.00286 2.64043 R39 2.85887 0.00005 0.00106 0.00000 0.00106 2.85993 R40 2.06027 -0.00072 0.00136 0.00000 0.00136 2.06163 R41 2.07125 -0.00059 0.00139 0.00000 0.00139 2.07265 R42 2.07321 -0.00055 0.00114 0.00000 0.00114 2.07436 R43 2.07751 0.00030 0.00150 0.00000 0.00150 2.07901 R44 2.07614 0.00035 0.00152 0.00000 0.00152 2.07766 R45 2.07191 0.00034 0.00144 0.00000 0.00144 2.07336 R46 2.07273 -0.00039 0.00148 0.00000 0.00148 2.07421 R47 2.07101 0.00031 0.00147 0.00000 0.00147 2.07249 R48 2.07811 0.00074 0.00214 0.00000 0.00214 2.08026 R49 2.66378 0.01149 0.00318 0.00000 0.00318 2.66696 R50 2.69165 0.00535 0.00251 0.00000 0.00251 2.69415 R51 2.64861 0.00177 0.00287 0.00000 0.00287 2.65148 R52 2.84439 0.00472 0.00188 0.00000 0.00188 2.84627 R53 2.06140 0.00044 0.00115 0.00000 0.00115 2.06255 R54 2.63105 -0.00063 0.00288 0.00000 0.00288 2.63392 R55 2.64360 -0.00132 0.00271 0.00000 0.00271 2.64631 R56 2.85527 0.00054 0.00109 0.00000 0.00109 2.85636 R57 2.06070 0.00036 0.00117 0.00000 0.00117 2.06186 R58 2.63924 0.00060 0.00276 0.00000 0.00276 2.64200 R59 2.86161 -0.00020 0.00080 0.00000 0.00080 2.86242 R60 2.07490 -0.00114 0.00160 0.00000 0.00160 2.07650 R61 2.07450 0.00155 0.00154 0.00000 0.00154 2.07605 R62 2.06224 0.00012 0.00160 0.00000 0.00160 2.06384 R63 2.07921 0.00033 0.00153 0.00000 0.00153 2.08073 R64 2.07494 0.00035 0.00150 0.00000 0.00150 2.07643 R65 2.07278 0.00037 0.00146 0.00000 0.00146 2.07424 R66 2.07454 -0.00061 0.00152 0.00000 0.00152 2.07606 R67 2.07211 0.00035 0.00148 0.00000 0.00148 2.07358 R68 2.07625 -0.00012 0.00148 0.00000 0.00148 2.07774 R69 2.68795 -0.00223 0.00156 0.00000 0.00156 2.68951 R70 2.68425 -0.02407 0.00156 0.00000 0.00156 2.68581 R71 2.64444 0.00319 0.00282 0.00000 0.00282 2.64726 R72 2.86172 0.00031 0.00086 0.00000 0.00086 2.86258 R73 2.06021 0.00037 0.00117 0.00000 0.00117 2.06138 R74 2.63690 0.00539 0.00307 0.00000 0.00307 2.63997 R75 2.63690 0.00281 0.00318 0.00000 0.00318 2.64008 R76 2.85511 0.00030 0.00107 0.00000 0.00107 2.85618 R77 2.06050 -0.00096 0.00115 0.00000 0.00115 2.06165 R78 2.64436 -0.00079 0.00267 0.00000 0.00267 2.64703 R79 2.85219 -0.00563 0.00053 0.00000 0.00053 2.85271 R80 2.07480 0.00057 0.00164 0.00000 0.00164 2.07644 R81 2.07336 0.00019 0.00142 0.00000 0.00142 2.07478 R82 2.07431 -0.00086 0.00138 0.00000 0.00138 2.07569 R83 2.07372 0.00024 0.00146 0.00000 0.00146 2.07518 R84 2.08015 0.00048 0.00151 0.00000 0.00151 2.08166 R85 2.07373 0.00031 0.00147 0.00000 0.00147 2.07520 R86 2.07133 0.00254 0.00157 0.00000 0.00157 2.07289 R87 2.06885 -0.01280 0.00106 0.00000 0.00106 2.06991 R88 2.06654 -0.00369 0.00136 0.00000 0.00136 2.06790 R89 2.07334 0.00032 0.00146 0.00000 0.00146 2.07480 R90 2.85498 0.00050 0.00104 0.00000 0.00104 2.85602 R91 2.07959 0.00030 0.00152 0.00000 0.00152 2.08111 R92 2.07426 0.00031 0.00150 0.00000 0.00150 2.07575 R93 2.63299 0.00108 0.00304 0.00000 0.00304 2.63603 R94 2.63694 0.00098 0.00291 0.00000 0.00291 2.63985 R95 2.64965 0.00157 0.00270 0.00000 0.00270 2.65235 R96 2.06033 0.00040 0.00120 0.00000 0.00120 2.06153 R97 2.06024 0.00040 0.00116 0.00000 0.00116 2.06140 R98 2.64066 0.00128 0.00282 0.00000 0.00282 2.64348 R99 2.68468 0.00238 0.00202 0.00000 0.00202 2.68670 R100 2.85563 0.00133 0.00132 0.00000 0.00132 2.85695 R101 2.69667 0.00136 0.00198 0.00000 0.00198 2.69864 R102 2.86279 0.00082 0.00091 0.00000 0.00091 2.86370 R103 3.50957 0.00125 0.00171 0.00000 0.00171 3.51128 R104 2.07461 0.00012 0.00169 0.00000 0.00169 2.07630 R105 2.07289 0.00045 0.00143 0.00000 0.00143 2.07432 R106 2.06869 0.00000 0.00166 0.00000 0.00166 2.07035 R107 2.07372 0.00060 0.00160 0.00000 0.00160 2.07533 R108 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-0.00031 -0.00059 0.00000 -0.00059 -1.37585 D407 0.70404 -0.00030 -0.00064 0.00000 -0.00064 0.70340 D408 2.81782 -0.00030 -0.00051 0.00000 -0.00051 2.81731 Item Value Threshold Converged? Maximum Force 0.126243 0.000450 NO RMS Force 0.012381 0.000300 NO Maximum Displacement 1.262766 0.001800 NO RMS Displacement 0.237062 0.001200 NO Predicted change in Energy=-1.018561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 12:51:07 2016, MaxMem= 2147483648 cpu: 71.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.24D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.498249 0.150685 1.704497 2 15 0 3.410333 0.739905 1.246155 3 14 0 1.690789 -0.754329 1.117738 4 6 0 -1.174028 1.708320 2.480587 5 6 0 -2.492419 1.705498 3.010990 6 6 0 -3.020188 2.904694 3.512074 7 1 0 -4.037152 2.894694 3.905146 8 6 0 -2.304392 4.101961 3.508806 9 6 0 -1.007021 4.081190 2.990349 10 1 0 -0.419040 4.999224 2.976637 11 6 0 -0.431010 2.914722 2.477646 12 6 0 -3.389043 0.489949 3.059510 13 1 0 -3.100257 -0.189665 3.870671 14 1 0 -4.428510 0.797374 3.216290 15 1 0 -3.353738 -0.080630 2.126991 16 6 0 -2.923032 5.385086 4.012395 17 1 0 -3.348121 5.966423 3.179544 18 1 0 -3.734238 5.182558 4.723515 19 1 0 -2.174607 6.019290 4.505938 20 6 0 0.970454 2.984761 1.940391 21 1 0 1.018447 2.566015 0.932548 22 1 0 1.332852 4.018115 1.903061 23 1 0 1.660173 2.402172 2.565991 24 6 0 -0.853979 -1.154912 2.995514 25 6 0 -1.682624 -2.276904 2.784253 26 6 0 -1.810829 -3.232805 3.804358 27 1 0 -2.451233 -4.097897 3.626924 28 6 0 -1.150455 -3.111822 5.025046 29 6 0 -0.330516 -1.992403 5.216787 30 1 0 0.203793 -1.876721 6.160679 31 6 0 -0.160007 -1.016184 4.231778 32 6 0 -2.479609 -2.511855 1.526349 33 1 0 -2.111953 -1.930303 0.679686 34 1 0 -2.450749 -3.572027 1.246765 35 1 0 -3.531710 -2.236955 1.676224 36 6 0 -1.293414 -4.157889 6.106398 37 1 0 -0.335272 -4.666079 6.290974 38 1 0 -1.606673 -3.703204 7.057148 39 1 0 -2.033782 -4.917857 5.826947 40 6 0 0.769348 0.140789 4.528624 41 1 0 0.234580 1.099331 4.527842 42 1 0 1.240884 0.006308 5.509616 43 1 0 1.569905 0.218549 3.777043 44 6 0 3.942547 2.412357 0.615213 45 6 0 3.326423 3.153478 -0.415749 46 6 0 3.784611 4.446288 -0.711389 47 1 0 3.295137 5.002145 -1.513081 48 6 0 4.853401 5.029145 -0.032656 49 6 0 5.475047 4.275330 0.970514 50 1 0 6.321959 4.701427 1.510572 51 6 0 5.040420 2.992202 1.315951 52 6 0 2.219790 2.611450 -1.281864 53 1 0 1.356013 3.290660 -1.281173 54 1 0 2.563708 2.512781 -2.320565 55 1 0 1.875046 1.628456 -0.953776 56 6 0 5.319131 6.431489 -0.350816 57 1 0 4.956872 7.148062 0.402618 58 1 0 6.416143 6.493867 -0.356891 59 1 0 4.947147 6.760336 -1.329744 60 6 0 5.774786 2.267702 2.425096 61 1 0 6.239249 1.340383 2.062771 62 1 0 6.559345 2.909298 2.845660 63 1 0 5.084526 1.978897 3.230710 64 6 0 4.767755 -0.431230 0.742101 65 6 0 5.198585 -1.399622 1.691936 66 6 0 6.175997 -2.335024 1.328448 67 1 0 6.489976 -3.075090 2.065769 68 6 0 6.766806 -2.339328 0.062524 69 6 0 6.368457 -1.353828 -0.844071 70 1 0 6.828865 -1.322815 -1.832655 71 6 0 5.385069 -0.404481 -0.537827 72 6 0 4.652681 -1.459898 3.103680 73 1 0 3.608477 -1.801744 3.115720 74 1 0 5.252122 -2.147653 3.714507 75 1 0 4.661362 -0.464557 3.568136 76 6 0 7.786455 -3.387059 -0.320862 77 1 0 8.352128 -3.730873 0.555331 78 1 0 7.296825 -4.269535 -0.762387 79 1 0 8.496284 -2.998963 -1.063463 80 6 0 5.035120 0.606656 -1.602722 81 1 0 5.400590 1.606550 -1.338345 82 1 0 5.478005 0.313143 -2.560580 83 1 0 3.951936 0.678958 -1.740382 84 1 0 -5.236230 6.318762 -3.407785 85 6 0 -5.347519 5.429220 -4.041659 86 6 0 -4.764581 4.205991 -3.372303 87 1 0 -4.839524 5.636911 -4.996444 88 1 0 -6.414441 5.290343 -4.262927 89 6 0 -3.775998 4.316284 -2.394364 90 6 0 -5.184444 2.920539 -3.722719 91 6 0 -3.201873 3.201677 -1.763470 92 1 0 -3.445670 5.310113 -2.088944 93 1 0 -5.962052 2.800072 -4.478202 94 6 0 -4.634324 1.773178 -3.141538 95 6 0 -3.624532 1.897310 -2.139406 96 6 0 -2.178841 3.498604 -0.690677 97 6 0 -5.162673 0.432794 -3.611297 98 15 0 -2.986121 0.265942 -1.520081 99 1 0 -1.154761 3.304911 -1.038458 100 1 0 -2.240614 4.552474 -0.389933 101 1 0 -2.316993 2.888569 0.208810 102 1 0 -5.702627 -0.092111 -2.811921 103 1 0 -5.845478 0.568559 -4.459539 104 1 0 -4.340810 -0.229073 -3.921033 105 14 0 -0.939508 0.522776 -0.513596 106 6 0 -4.397137 -0.471787 -0.566734 107 15 0 0.498760 -1.216507 -1.050590 108 6 0 -4.668324 -1.854011 -0.773662 109 6 0 -5.257588 0.271544 0.283382 110 6 0 1.647702 -0.884640 -2.470427 111 6 0 -0.093318 -2.970570 -1.384012 112 6 0 -5.748548 -2.454768 -0.120772 113 6 0 -3.810703 -2.716902 -1.666749 114 6 0 -6.328897 -0.379351 0.913565 115 6 0 -5.078204 1.742631 0.565001 116 6 0 2.794323 -1.726086 -2.561464 117 6 0 1.449553 0.122242 -3.453450 118 6 0 0.032080 -4.025513 -0.439132 119 6 0 -0.697070 -3.253106 -2.643785 120 1 0 -5.934450 -3.516342 -0.289904 121 6 0 -6.591172 -1.738089 0.735246 122 1 0 -2.803012 -2.842213 -1.255998 123 1 0 -4.250185 -3.715902 -1.779623 124 1 0 -3.688693 -2.266971 -2.660271 125 1 0 -6.974473 0.202995 1.572311 126 1 0 -5.388442 2.358297 -0.288260 127 1 0 -5.671906 2.037067 1.439173 128 1 0 -4.031421 1.983044 0.769310 129 6 0 3.692733 -1.547985 -3.617406 130 6 0 3.115068 -2.816393 -1.563562 131 6 0 2.407145 0.274797 -4.467758 132 6 0 0.249028 1.039857 -3.516862 133 6 0 -0.470968 -5.296049 -0.758277 134 6 0 0.721432 -3.894807 0.896621 135 6 0 -1.145126 -4.550380 -2.918931 136 6 0 -0.950818 -2.209693 -3.704539 137 6 0 -7.737627 -2.420157 1.445516 138 1 0 4.564987 -2.199305 -3.668879 139 6 0 3.530999 -0.544226 -4.572956 140 1 0 2.382483 -3.631597 -1.608842 141 1 0 4.112443 -3.224336 -1.759106 142 1 0 3.123517 -2.429926 -0.536141 143 1 0 2.249280 1.055013 -5.212961 144 1 0 0.267062 1.792738 -2.720757 145 1 0 0.230604 1.567333 -4.478922 146 1 0 -0.694902 0.494684 -3.416917 147 1 0 -0.374838 -6.089506 -0.016815 148 6 0 -1.059487 -5.585986 -1.988449 149 1 0 0.282558 -3.116985 1.527092 150 1 0 0.657576 -4.840159 1.449681 151 1 0 1.781030 -3.640449 0.773547 152 1 0 -1.603475 -4.742402 -3.889412 153 1 0 -0.020675 -1.834853 -4.145298 154 1 0 -1.566868 -2.631989 -4.507762 155 1 0 -1.496988 -1.359803 -3.275478 156 1 0 -8.361835 -2.984790 0.738161 157 1 0 -7.368095 -3.137152 2.194305 158 1 0 -8.374791 -1.691038 1.961868 159 6 0 4.564014 -0.325838 -5.652162 160 6 0 -1.611618 -6.958240 -2.294217 161 1 0 5.399837 0.280740 -5.269191 162 1 0 4.983900 -1.279128 -5.999840 163 1 0 4.136895 0.204233 -6.513067 164 1 0 -2.705060 -6.976155 -2.166966 165 1 0 -1.399778 -7.248976 -3.332030 166 1 0 -1.185181 -7.716294 -1.624970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304871 0.0219460 0.0205814 Leave Link 202 at Wed May 11 12:51:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16866.6393799817 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= 166 NActive= 166 NUniq= 166 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= -0.4561023412 Hartrees. Nuclear repulsion after empirical dispersion term = 16866.1832776405 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 12:51:39 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 1.00D-06 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2850074061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1869 1874 1893 1901 1904 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 13:07:36 2016, MaxMem= 2147483648 cpu: 7523.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 13:07:58 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001008 0.000521 -0.000123 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.030057 -0.012855 0.002962 Ang= -3.76 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.88D-02 Max alpha theta= 7.254 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 13:09:09 2016, MaxMem= 2147483648 cpu: 418.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89722173833 DIIS: error= 3.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89722173833 IErMin= 1 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 65.288 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.08D-03 OVMax= 1.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89724712903 Delta-E= -0.000025390695 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89724712903 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-01 0.904D+00 Coeff: 0.957D-01 0.904D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=5.19D-04 DE=-2.54D-05 OVMax= 1.39D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89790886010 Delta-E= -0.000661731072 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89790886010 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=5.19D-04 DE=-6.62D-04 OVMax= 3.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89784794164 Delta-E= 0.000060918457 Rises=F Damp=F DIIS: error= 9.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89790886010 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.677D+00 0.323D+00 Coeff: 0.677D+00 0.323D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=1.16D-03 DE= 6.09D-05 OVMax= 3.64D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.76D-06 CP: 1.00D+00 9.38D-01 E= -4739.89791842464 Delta-E= -0.000070482994 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89791842464 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D+00 0.295D+00 0.572D+00 Coeff: 0.133D+00 0.295D+00 0.572D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=6.49D-04 DE=-7.05D-05 OVMax= 1.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 9.68D-01 7.07D-01 E= -4739.89793019520 Delta-E= -0.000011770564 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89793019520 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-02 0.193D+00 0.474D+00 0.336D+00 Coeff: -0.289D-02 0.193D+00 0.474D+00 0.336D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=3.07D-04 DE=-1.18D-05 OVMax= 5.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.73D-01 7.27D-01 3.55D-01 E= -4739.89793705781 Delta-E= -0.000006862610 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89793705781 IErMin= 5 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-02 0.123D+00 0.311D+00 0.242D+00 0.332D+00 Coeff: -0.818D-02 0.123D+00 0.311D+00 0.242D+00 0.332D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.17D-05 DE=-6.86D-06 OVMax= 1.16D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 9.74D-01 7.20D-01 4.01D-01 6.54D-01 E= -4739.89793733715 Delta-E= -0.000000279342 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89793733715 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.558D-01 0.144D+00 0.116D+00 0.226D+00 0.462D+00 Coeff: -0.449D-02 0.558D-01 0.144D+00 0.116D+00 0.226D+00 0.462D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=1.23D-05 DE=-2.79D-07 OVMax= 3.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 9.74D-01 7.24D-01 3.98D-01 6.66D-01 CP: 7.01D-01 E= -4739.89793735370 Delta-E= -0.000000016549 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89793735370 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.191D-01 0.509D-01 0.426D-01 0.108D+00 0.345D+00 Coeff-Com: 0.436D+00 Coeff: -0.183D-02 0.191D-01 0.509D-01 0.426D-01 0.108D+00 0.345D+00 Coeff: 0.436D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=4.59D-06 DE=-1.65D-08 OVMax= 1.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 9.74D-01 7.24D-01 3.96D-01 6.59D-01 CP: 7.28D-01 6.28D-01 E= -4739.89793735840 Delta-E= -0.000000004704 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89793735840 IErMin= 8 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-03 0.643D-02 0.177D-01 0.154D-01 0.475D-01 0.185D+00 Coeff-Com: 0.313D+00 0.416D+00 Coeff: -0.735D-03 0.643D-02 0.177D-01 0.154D-01 0.475D-01 0.185D+00 Coeff: 0.313D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.59D-06 DE=-4.70D-09 OVMax= 6.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 9.75D-01 7.24D-01 3.96D-01 6.59D-01 CP: 7.29D-01 6.74D-01 7.10D-01 E= -4739.89793735905 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89793735905 IErMin= 9 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 6.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.204D-02 0.573D-02 0.518D-02 0.187D-01 0.826D-01 Coeff-Com: 0.162D+00 0.313D+00 0.411D+00 Coeff: -0.292D-03 0.204D-02 0.573D-02 0.518D-02 0.187D-01 0.826D-01 Coeff: 0.162D+00 0.313D+00 0.411D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.55D-09 MaxDP=9.60D-07 DE=-6.48D-10 OVMax= 3.42D-06 SCF Done: E(RB97D) = -4739.89793736 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0031 KE= 4.725021038275D+03 PE=-4.485311344307D+04 EE= 1.852201118980D+04 Leave Link 502 at Wed May 11 13:24:22 2016, MaxMem= 2147483648 cpu: 6975.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 13:24:45 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 13:25:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 13:28:03 2016, MaxMem= 2147483648 cpu: 1330.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.51993414D-01-4.17282972D-01-7.65984163D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000314318 -0.000007024 -0.000096188 2 15 0.000371638 -0.000089303 -0.000555953 3 14 -0.000404844 0.000801457 -0.000579817 4 6 -0.000069437 -0.000183027 -0.000468767 5 6 0.000104939 0.000182917 -0.000031042 6 6 0.000147824 -0.000039635 0.000028184 7 1 0.000030144 0.000043115 -0.000001811 8 6 -0.000031493 0.000069706 -0.000081908 9 6 -0.000010551 -0.000143439 0.000085697 10 1 -0.000052169 -0.000014321 -0.000002752 11 6 0.000098087 -0.000004078 0.000042420 12 6 -0.000254329 -0.000178006 -0.000298672 13 1 -0.000040974 0.000048936 -0.000065061 14 1 0.000112198 -0.000095418 0.000007181 15 1 0.000040091 -0.000016496 0.000144196 16 6 -0.000112950 0.000248445 0.000124579 17 1 0.000076889 -0.000107007 0.000109633 18 1 0.000117960 0.000025619 -0.000085341 19 1 -0.000097764 -0.000096046 -0.000058222 20 6 0.000094983 0.000316961 -0.000165819 21 1 0.000000623 0.000082173 0.000268376 22 1 -0.000037858 -0.000160350 -0.000003576 23 1 -0.000179672 0.000124458 -0.000091853 24 6 0.000034187 -0.000014566 -0.000517292 25 6 -0.000172247 0.000164827 0.000147899 26 6 0.000070548 0.000141518 0.000034529 27 1 0.000025117 0.000018404 0.000028975 28 6 -0.000015965 -0.000085120 -0.000077432 29 6 -0.000042996 0.000053067 -0.000133119 30 1 -0.000016068 -0.000025006 -0.000032359 31 6 0.000063200 0.000007983 0.000196689 32 6 -0.000012100 -0.000133351 -0.000452149 33 1 -0.000153506 -0.000087372 0.000073450 34 1 -0.000073772 0.000127474 0.000067957 35 1 0.000032296 -0.000023359 -0.000056601 36 6 -0.000022467 -0.000191496 0.000222495 37 1 -0.000131390 0.000094628 -0.000043233 38 1 0.000039672 -0.000046864 -0.000151425 39 1 0.000099725 0.000092338 0.000041762 40 6 0.000143488 0.000072629 0.000186686 41 1 0.000122440 -0.000135438 0.000091948 42 1 -0.000018195 0.000060108 -0.000161170 43 1 -0.000139445 0.000058247 0.000296104 44 6 -0.000222015 -0.000168039 0.000083962 45 6 0.000059547 -0.000043964 -0.000052688 46 6 0.000055818 -0.000125830 0.000107336 47 1 0.000029333 -0.000000312 0.000026752 48 6 -0.000050556 0.000034695 -0.000021494 49 6 -0.000113629 -0.000066472 -0.000058568 50 1 -0.000036047 -0.000002372 -0.000017833 51 6 0.000084660 -0.000006266 -0.000064774 52 6 -0.000176824 -0.000113059 -0.000179970 53 1 0.000138805 -0.000121907 -0.000008608 54 1 -0.000030101 0.000035073 0.000143523 55 1 0.000039422 0.000163372 -0.000074089 56 6 0.000121513 0.000292738 -0.000059043 57 1 0.000038824 -0.000144981 -0.000092212 58 1 -0.000154326 -0.000027440 -0.000009143 59 1 0.000059676 -0.000048693 0.000129402 60 6 0.000179393 -0.000037756 0.000211747 61 1 -0.000034592 0.000150345 0.000114563 62 1 -0.000095750 -0.000116876 -0.000028197 63 1 0.000121144 -0.000001436 -0.000121264 64 6 -0.000444350 -0.000089389 0.000020112 65 6 -0.000058528 -0.000061708 0.000025305 66 6 -0.000086487 0.000084177 -0.000100562 67 1 -0.000000590 0.000011134 -0.000048405 68 6 -0.000000938 -0.000054837 -0.000058718 69 6 -0.000013159 0.000055997 0.000190836 70 1 0.000000491 -0.000032724 0.000038148 71 6 0.000195548 0.000087592 0.000196133 72 6 0.000069902 -0.000128710 0.000274834 73 1 0.000178796 0.000059894 0.000026453 74 1 -0.000081136 0.000101256 -0.000050514 75 1 -0.000034008 -0.000146294 -0.000042789 76 6 0.000226646 -0.000202113 -0.000076954 77 1 -0.000074046 0.000055133 -0.000118965 78 1 0.000038094 0.000148026 0.000072528 79 1 -0.000092497 -0.000044444 0.000116473 80 6 -0.000130084 0.000105082 -0.000249884 81 1 -0.000005579 -0.000088919 -0.000061942 82 1 -0.000093869 0.000115715 0.000150722 83 1 0.000169042 0.000149412 0.000067949 84 1 -0.000020289 -0.000120891 -0.000081173 85 6 -0.000137139 0.000259743 -0.000152937 86 6 0.000025470 0.000006226 0.000037812 87 1 -0.000046660 -0.000061827 0.000152150 88 1 0.000152262 0.000019943 0.000048014 89 6 -0.000005329 -0.000120070 -0.000134187 90 6 0.000130387 0.000005863 0.000105639 91 6 0.000062174 0.000015102 -0.000044182 92 1 -0.000031263 -0.000024908 -0.000042733 93 1 0.000029988 0.000046138 0.000012539 94 6 -0.000142067 0.000058656 -0.000013872 95 6 0.000171261 -0.000179496 0.000098841 96 6 0.000092757 0.000138865 0.000288944 97 6 -0.000147947 -0.000213652 -0.000148340 98 15 -0.000341413 0.000554745 0.000016404 99 1 -0.000188353 0.000186016 0.000019012 100 1 0.000032763 -0.000134081 0.000000151 101 1 0.000061665 0.000127780 -0.000213749 102 1 0.000045363 0.000078424 -0.000162251 103 1 0.000102272 -0.000055547 0.000113358 104 1 -0.000135747 0.000075758 0.000063216 105 14 0.000465986 -0.001173901 0.000815585 106 6 0.000279578 0.000008977 -0.000007374 107 15 -0.000023006 0.000375520 0.000066251 108 6 0.000145472 -0.000160988 0.000207971 109 6 0.000095675 -0.000104825 0.000105773 110 6 -0.000069608 0.000151434 0.000384785 111 6 0.000003809 0.000184373 0.000380817 112 6 0.000044366 0.000186291 0.000003007 113 6 0.000089555 -0.000268968 -0.000175251 114 6 0.000054996 -0.000034568 -0.000148298 115 6 0.000135809 0.000186570 0.000271737 116 6 -0.000004681 -0.000094552 -0.000113091 117 6 0.000156682 0.000106623 0.000046640 118 6 -0.000087921 -0.000020600 0.000022642 119 6 -0.000060451 0.000013762 0.000021453 120 1 -0.000016100 0.000033227 0.000027592 121 6 -0.000004433 -0.000021335 0.000014108 122 1 -0.000106831 0.000018210 -0.000004295 123 1 0.000093641 0.000111334 0.000010028 124 1 -0.000021568 -0.000090416 0.000157115 125 1 0.000005526 -0.000047990 -0.000009888 126 1 0.000008643 -0.000019550 0.000091539 127 1 0.000089872 0.000024497 -0.000143238 128 1 -0.000150770 -0.000012212 -0.000058761 129 6 -0.000192653 -0.000006162 -0.000061806 130 6 0.000221994 -0.000142960 0.000106476 131 6 0.000089361 -0.000070678 0.000151158 132 6 -0.000217241 0.000011427 -0.000009152 133 6 0.000018467 0.000104030 -0.000110540 134 6 0.000013883 -0.000130368 0.000232527 135 6 0.000190990 -0.000015418 0.000089700 136 6 -0.000266135 0.000016871 -0.000210835 137 6 -0.000230515 -0.000146202 0.000124744 138 1 -0.000024602 0.000047685 -0.000029354 139 6 0.000002352 -0.000007099 0.000025200 140 1 0.000301357 0.000063907 -0.000027164 141 1 -0.000155877 0.000016321 0.000081896 142 1 0.000017293 -0.000225001 -0.000231958 143 1 0.000055975 -0.000035902 0.000022457 144 1 0.000083714 -0.000038275 -0.000197256 145 1 -0.000083028 -0.000052881 0.000123735 146 1 0.000222672 0.000270106 -0.000013231 147 1 -0.000053548 0.000002372 -0.000060497 148 6 -0.000063143 0.000024804 0.000003795 149 1 0.000168871 -0.000225907 -0.000149687 150 1 0.000006712 0.000157706 -0.000022022 151 1 -0.000225399 -0.000132845 0.000041720 152 1 -0.000020460 -0.000024105 0.000054784 153 1 -0.000290821 -0.000161606 -0.000001021 154 1 0.000064096 0.000127332 0.000110276 155 1 0.000172914 -0.000156049 -0.000122616 156 1 0.000094600 0.000100812 0.000086020 157 1 -0.000029844 0.000116561 -0.000122442 158 1 0.000070380 -0.000098938 -0.000061917 159 6 0.000160345 0.000005515 -0.000218287 160 6 -0.000091472 -0.000266280 -0.000079749 161 1 -0.000129144 -0.000082494 -0.000034857 162 1 -0.000067328 0.000125479 0.000046772 163 1 0.000057831 -0.000079287 0.000103733 164 1 0.000162551 0.000025632 -0.000006531 165 1 -0.000019541 0.000044714 0.000146465 166 1 -0.000049086 0.000090094 -0.000097392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173901 RMS 0.000155437 Leave Link 716 at Wed May 11 13:28:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001653978 RMS 0.000200787 Search for a local minimum. Step number 7 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20079D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00228 0.00231 0.00241 0.00243 Eigenvalues --- 0.00326 0.00338 0.00353 0.00460 0.00521 Eigenvalues --- 0.00529 0.00531 0.00542 0.00553 0.00558 Eigenvalues --- 0.00565 0.00573 0.00577 0.00578 0.00579 Eigenvalues --- 0.00579 0.00580 0.00585 0.00591 0.00594 Eigenvalues --- 0.00598 0.00600 0.00600 0.00608 0.00611 Eigenvalues --- 0.00620 0.00638 0.00686 0.01018 0.01107 Eigenvalues --- 0.01158 0.01171 0.01220 0.01256 0.01259 Eigenvalues --- 0.01269 0.01295 0.01305 0.01308 0.01311 Eigenvalues --- 0.01318 0.01323 0.01324 0.01332 0.01338 Eigenvalues --- 0.01346 0.01356 0.01360 0.01374 0.01392 Eigenvalues --- 0.01394 0.01419 0.01463 0.01464 0.01464 Eigenvalues --- 0.01467 0.01468 0.01471 0.01472 0.01474 Eigenvalues --- 0.01539 0.01698 0.01745 0.01755 0.01763 Eigenvalues --- 0.01770 0.01774 0.01797 0.01816 0.01914 Eigenvalues --- 0.01933 0.01940 0.01945 0.01950 0.01953 Eigenvalues --- 0.01963 0.01966 0.02028 0.02029 0.02031 Eigenvalues --- 0.02031 0.02032 0.02032 0.02033 0.02035 Eigenvalues --- 0.02035 0.02035 0.02036 0.02041 0.02049 Eigenvalues --- 0.02049 0.02052 0.02054 0.02055 0.02060 Eigenvalues --- 0.02063 0.02063 0.02065 0.02065 0.02076 Eigenvalues --- 0.02078 0.02242 0.02447 0.02777 0.03616 Eigenvalues --- 0.04034 0.04467 0.04850 0.06082 0.06897 Eigenvalues --- 0.06927 0.06939 0.06954 0.06959 0.06970 Eigenvalues --- 0.07008 0.07029 0.07043 0.07047 0.07048 Eigenvalues --- 0.07056 0.07061 0.07063 0.07063 0.07064 Eigenvalues --- 0.07066 0.07072 0.07075 0.07075 0.07085 Eigenvalues --- 0.07088 0.07099 0.07111 0.07117 0.07121 Eigenvalues --- 0.07125 0.07127 0.07137 0.07139 0.07145 Eigenvalues --- 0.07145 0.07145 0.07148 0.07152 0.07160 Eigenvalues --- 0.07160 0.07170 0.07182 0.07182 0.07184 Eigenvalues --- 0.07189 0.07206 0.07215 0.07218 0.07226 Eigenvalues --- 0.07251 0.07263 0.07327 0.08045 0.08779 Eigenvalues --- 0.09627 0.10179 0.10858 0.11845 0.13109 Eigenvalues --- 0.14277 0.14850 0.15360 0.15626 0.15904 Eigenvalues --- 0.15958 0.15990 0.15992 0.15993 0.15996 Eigenvalues --- 0.15997 0.15997 0.15997 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16147 0.16733 0.17830 0.19614 Eigenvalues --- 0.20137 0.20412 0.20858 0.21039 0.21295 Eigenvalues --- 0.21486 0.21759 0.21846 0.21885 0.22946 Eigenvalues --- 0.23310 0.23427 0.23432 0.23436 0.23437 Eigenvalues --- 0.23439 0.23439 0.23442 0.23470 0.23470 Eigenvalues --- 0.23476 0.23477 0.23478 0.23480 0.23481 Eigenvalues --- 0.23554 0.24083 0.24211 0.24935 0.24941 Eigenvalues --- 0.24957 0.24967 0.24970 0.24971 0.24974 Eigenvalues --- 0.24978 0.24980 0.24981 0.24983 0.24983 Eigenvalues --- 0.24988 0.24988 0.24990 0.24991 0.24991 Eigenvalues --- 0.24993 0.24994 0.24994 0.24995 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25004 Eigenvalues --- 0.30521 0.30576 0.30597 0.30683 0.30764 Eigenvalues --- 0.30785 0.30805 0.30855 0.30914 0.30925 Eigenvalues --- 0.30933 0.30941 0.30944 0.30970 0.31000 Eigenvalues --- 0.31036 0.31079 0.31089 0.31102 0.31159 Eigenvalues --- 0.31172 0.31302 0.31392 0.31548 0.32928 Eigenvalues --- 0.33285 0.33301 0.33315 0.33333 0.33340 Eigenvalues --- 0.33347 0.33376 0.33407 0.33444 0.33486 Eigenvalues --- 0.33509 0.33511 0.33524 0.33561 0.33582 Eigenvalues --- 0.33585 0.33585 0.33595 0.33607 0.33622 Eigenvalues --- 0.33626 0.33630 0.33636 0.33645 0.33652 Eigenvalues --- 0.33653 0.33655 0.33667 0.33675 0.33682 Eigenvalues --- 0.33701 0.33701 0.33704 0.33709 0.33712 Eigenvalues --- 0.33716 0.33720 0.33724 0.33732 0.33737 Eigenvalues --- 0.33741 0.33743 0.33746 0.33748 0.33753 Eigenvalues --- 0.33761 0.33770 0.33774 0.33784 0.33786 Eigenvalues --- 0.33792 0.33796 0.33803 0.33815 0.33825 Eigenvalues --- 0.33874 0.33877 0.33900 0.33927 0.33947 Eigenvalues --- 0.33950 0.33964 0.33984 0.33993 0.34045 Eigenvalues --- 0.34091 0.34121 0.34169 0.34199 0.34312 Eigenvalues --- 0.34408 0.34446 0.34453 0.34455 0.34462 Eigenvalues --- 0.34469 0.34472 0.34473 0.34476 0.34480 Eigenvalues --- 0.34491 0.34522 0.34532 0.34536 0.34542 Eigenvalues --- 0.34553 0.34601 0.38458 0.38890 0.39032 Eigenvalues --- 0.39134 0.39207 0.39267 0.39356 0.39495 Eigenvalues --- 0.39707 0.39741 0.39788 0.39853 0.39930 Eigenvalues --- 0.40129 0.40424 0.40506 0.42384 0.42418 Eigenvalues --- 0.42482 0.42551 0.42563 0.42677 0.42827 Eigenvalues --- 0.42895 0.44041 0.44090 0.44107 0.44163 Eigenvalues --- 0.44219 0.44307 0.44396 0.44487 0.44544 Eigenvalues --- 0.44604 0.44641 0.44666 0.44674 0.44696 Eigenvalues --- 0.44718 0.45149 0.45211 0.45307 0.45343 Eigenvalues --- 0.45352 0.45419 0.45474 0.45496 0.46280 Eigenvalues --- 0.51211 0.61344 RFO step: Lambda=-5.50463830D-04 EMin= 2.23310341D-03 Quartic linear search produced a step of -0.06089. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.08885129 RMS(Int)= 0.00066605 Iteration 2 RMS(Cart)= 0.00178581 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001000 ITry= 1 IFail=0 DXMaxC= 4.30D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61156 0.00020 0.00001 -0.00384 -0.00384 4.60772 R2 3.52788 -0.00012 0.00000 -0.00162 -0.00161 3.52627 R3 3.53427 -0.00023 0.00001 -0.00257 -0.00257 3.53170 R4 4.33118 -0.00145 0.00003 -0.01378 -0.01376 4.31743 R5 4.31175 -0.00006 0.00001 -0.00256 -0.00255 4.30919 R6 3.52445 -0.00030 0.00001 -0.00300 -0.00299 3.52146 R7 3.51927 -0.00037 0.00000 -0.00246 -0.00246 3.51681 R8 4.75678 -0.00035 0.00002 -0.00738 -0.00734 4.74944 R9 2.68547 -0.00007 0.00001 -0.00122 -0.00121 2.68425 R10 2.67748 0.00032 0.00000 -0.00019 -0.00019 2.67729 R11 2.65080 -0.00004 0.00001 -0.00143 -0.00142 2.64938 R12 2.85583 0.00028 0.00000 0.00038 0.00038 2.85621 R13 2.06043 -0.00003 0.00000 -0.00063 -0.00062 2.05980 R14 2.63603 -0.00011 0.00001 -0.00167 -0.00166 2.63437 R15 2.64048 -0.00008 0.00001 -0.00158 -0.00157 2.63891 R16 2.85513 0.00010 0.00000 -0.00028 -0.00027 2.85486 R17 2.06032 -0.00004 0.00000 -0.00067 -0.00067 2.05965 R18 2.64244 0.00004 0.00001 -0.00125 -0.00124 2.64120 R19 2.83940 -0.00010 0.00000 -0.00102 -0.00102 2.83838 R20 2.07290 -0.00009 0.00000 -0.00089 -0.00089 2.07201 R21 2.06973 -0.00013 0.00000 -0.00097 -0.00096 2.06877 R22 2.06698 -0.00011 0.00000 -0.00102 -0.00101 2.06597 R23 2.08067 -0.00017 0.00000 -0.00118 -0.00118 2.07949 R24 2.07420 -0.00014 0.00000 -0.00108 -0.00107 2.07312 R25 2.07521 -0.00015 0.00000 -0.00110 -0.00110 2.07411 R26 2.06439 -0.00028 0.00000 -0.00138 -0.00138 2.06301 R27 2.07056 -0.00016 0.00000 -0.00114 -0.00114 2.06942 R28 2.07569 -0.00023 0.00000 -0.00144 -0.00143 2.07426 R29 2.66589 0.00019 0.00001 -0.00071 -0.00070 2.66519 R30 2.69191 0.00059 0.00000 0.00064 0.00064 2.69255 R31 2.65289 -0.00008 0.00001 -0.00154 -0.00153 2.65136 R32 2.84886 0.00043 0.00000 0.00114 0.00114 2.85000 R33 2.06143 -0.00003 0.00000 -0.00064 -0.00064 2.06079 R34 2.63263 -0.00017 0.00001 -0.00182 -0.00181 2.63082 R35 2.64708 -0.00004 0.00001 -0.00136 -0.00135 2.64572 R36 2.85594 0.00009 0.00000 -0.00031 -0.00031 2.85563 R37 2.06128 -0.00004 0.00000 -0.00066 -0.00066 2.06061 R38 2.64043 -0.00004 0.00001 -0.00142 -0.00142 2.63901 R39 2.85993 0.00019 0.00000 0.00000 0.00000 2.85993 R40 2.06163 -0.00016 0.00000 -0.00104 -0.00104 2.06059 R41 2.07265 -0.00014 0.00000 -0.00104 -0.00104 2.07161 R42 2.07436 -0.00005 0.00000 -0.00067 -0.00067 2.07369 R43 2.07901 -0.00016 0.00000 -0.00115 -0.00115 2.07786 R44 2.07766 -0.00016 0.00000 -0.00116 -0.00116 2.07650 R45 2.07336 -0.00014 0.00000 -0.00107 -0.00106 2.07229 R46 2.07421 -0.00018 0.00000 -0.00119 -0.00118 2.07303 R47 2.07249 -0.00016 0.00000 -0.00113 -0.00112 2.07136 R48 2.08026 -0.00030 0.00001 -0.00180 -0.00180 2.07846 R49 2.66696 0.00002 0.00001 -0.00147 -0.00146 2.66550 R50 2.69415 0.00018 0.00001 -0.00081 -0.00081 2.69335 R51 2.65148 -0.00006 0.00001 -0.00149 -0.00148 2.65000 R52 2.84627 0.00010 0.00000 -0.00066 -0.00065 2.84562 R53 2.06255 -0.00003 0.00000 -0.00064 -0.00064 2.06191 R54 2.63392 -0.00008 0.00001 -0.00155 -0.00154 2.63238 R55 2.64631 -0.00005 0.00001 -0.00140 -0.00139 2.64492 R56 2.85636 0.00010 0.00000 -0.00027 -0.00027 2.85609 R57 2.06186 -0.00004 0.00000 -0.00066 -0.00066 2.06120 R58 2.64200 -0.00003 0.00001 -0.00137 -0.00136 2.64064 R59 2.86242 0.00021 0.00000 0.00019 0.00019 2.86261 R60 2.07650 -0.00018 0.00000 -0.00124 -0.00124 2.07526 R61 2.07605 -0.00015 0.00000 -0.00115 -0.00114 2.07490 R62 2.06384 -0.00018 0.00000 -0.00126 -0.00125 2.06259 R63 2.08073 -0.00017 0.00000 -0.00118 -0.00118 2.07956 R64 2.07643 -0.00016 0.00000 -0.00114 -0.00113 2.07530 R65 2.07424 -0.00015 0.00000 -0.00110 -0.00109 2.07315 R66 2.07606 -0.00018 0.00000 -0.00120 -0.00120 2.07486 R67 2.07358 -0.00015 0.00000 -0.00110 -0.00109 2.07249 R68 2.07774 -0.00016 0.00000 -0.00115 -0.00114 2.07659 R69 2.68951 0.00024 0.00000 -0.00027 -0.00026 2.68925 R70 2.68581 -0.00012 0.00000 -0.00107 -0.00107 2.68474 R71 2.64726 0.00003 0.00001 -0.00127 -0.00126 2.64600 R72 2.86258 0.00015 0.00000 -0.00002 -0.00002 2.86257 R73 2.06138 -0.00004 0.00000 -0.00068 -0.00067 2.06071 R74 2.63997 -0.00001 0.00001 -0.00147 -0.00146 2.63850 R75 2.64008 -0.00010 0.00001 -0.00170 -0.00170 2.63839 R76 2.85618 0.00009 0.00000 -0.00027 -0.00027 2.85591 R77 2.06165 -0.00003 0.00000 -0.00065 -0.00065 2.06101 R78 2.64703 -0.00005 0.00001 -0.00140 -0.00140 2.64563 R79 2.85271 0.00027 0.00000 0.00046 0.00046 2.85317 R80 2.07644 -0.00019 0.00000 -0.00128 -0.00127 2.07516 R81 2.07478 -0.00014 0.00000 -0.00104 -0.00104 2.07374 R82 2.07569 -0.00015 0.00000 -0.00106 -0.00106 2.07463 R83 2.07518 -0.00015 0.00000 -0.00110 -0.00110 2.07408 R84 2.08166 -0.00017 0.00000 -0.00117 -0.00117 2.08049 R85 2.07520 -0.00015 0.00000 -0.00111 -0.00110 2.07410 R86 2.07289 -0.00010 0.00000 -0.00100 -0.00099 2.07190 R87 2.06991 -0.00020 0.00000 -0.00107 -0.00107 2.06884 R88 2.06790 -0.00017 0.00000 -0.00112 -0.00111 2.06679 R89 2.07480 -0.00015 0.00000 -0.00109 -0.00109 2.07371 R90 2.85602 0.00011 0.00000 -0.00021 -0.00020 2.85581 R91 2.08111 -0.00017 0.00000 -0.00118 -0.00117 2.07994 R92 2.07575 -0.00016 0.00000 -0.00114 -0.00113 2.07462 R93 2.63603 -0.00018 0.00001 -0.00183 -0.00183 2.63421 R94 2.63985 -0.00015 0.00001 -0.00173 -0.00172 2.63813 R95 2.65235 0.00003 0.00001 -0.00124 -0.00123 2.65112 R96 2.06153 -0.00005 0.00000 -0.00070 -0.00070 2.06083 R97 2.06140 -0.00003 0.00000 -0.00065 -0.00065 2.06075 R98 2.64348 -0.00004 0.00001 -0.00143 -0.00142 2.64207 R99 2.68670 0.00037 0.00000 -0.00013 -0.00013 2.68657 R100 2.85695 0.00013 0.00000 -0.00030 -0.00030 2.85666 R101 2.69864 0.00030 0.00000 -0.00027 -0.00027 2.69838 R102 2.86370 0.00020 0.00000 0.00009 0.00009 2.86380 R103 3.51128 0.00008 0.00000 -0.00058 -0.00057 3.51070 R104 2.07630 -0.00022 0.00000 -0.00137 -0.00137 2.07493 R105 2.07432 -0.00013 0.00000 -0.00104 -0.00103 2.07328 R106 2.07035 -0.00025 0.00000 -0.00148 -0.00148 2.06888 R107 2.07533 -0.00018 0.00000 -0.00123 -0.00123 2.07410 R108 2.07368 -0.00016 0.00000 -0.00114 -0.00113 2.07255 R109 2.07824 -0.00016 0.00000 -0.00115 -0.00114 2.07709 R110 4.33716 -0.00050 0.00001 -0.00484 -0.00483 4.33233 R111 3.50700 -0.00021 0.00001 -0.00188 -0.00188 3.50512 R112 4.38403 -0.00062 0.00001 -0.00349 -0.00347 4.38057 R113 2.69039 0.00023 0.00001 -0.00068 -0.00067 2.68972 R114 2.68289 0.00003 0.00001 -0.00118 -0.00117 2.68172 R115 3.50805 0.00015 0.00000 0.00013 0.00013 3.50818 R116 3.55473 0.00040 0.00000 0.00123 0.00123 3.55596 R117 2.64160 -0.00005 0.00001 -0.00151 -0.00151 2.64010 R118 2.85198 0.00018 0.00000 -0.00041 -0.00040 2.85158 R119 2.65135 -0.00002 0.00001 -0.00135 -0.00134 2.65000 R120 2.85066 0.00021 0.00000 0.00018 0.00019 2.85084 R121 2.69315 0.00063 0.00000 0.00104 0.00104 2.69419 R122 2.68541 0.00027 0.00001 -0.00046 -0.00045 2.68496 R123 2.68675 0.00045 0.00000 0.00024 0.00024 2.68700 R124 2.69335 0.00049 0.00000 0.00019 0.00020 2.69355 R125 2.06154 -0.00003 0.00000 -0.00063 -0.00063 2.06091 R126 2.64319 -0.00008 0.00001 -0.00153 -0.00153 2.64167 R127 2.06997 -0.00010 0.00000 -0.00099 -0.00099 2.06899 R128 2.07344 -0.00014 0.00000 -0.00108 -0.00108 2.07237 R129 2.07389 -0.00018 0.00000 -0.00127 -0.00126 2.07263 R130 2.63666 -0.00006 0.00001 -0.00146 -0.00146 2.63520 R131 2.06131 -0.00004 0.00000 -0.00066 -0.00066 2.06065 R132 2.07298 -0.00009 0.00000 -0.00084 -0.00083 2.07214 R133 2.07298 -0.00016 0.00000 -0.00112 -0.00112 2.07186 R134 2.06603 -0.00016 0.00000 -0.00100 -0.00100 2.06503 R135 2.64148 -0.00001 0.00001 -0.00132 -0.00131 2.64017 R136 2.85808 0.00024 0.00000 0.00014 0.00014 2.85822 R137 2.65173 -0.00003 0.00001 -0.00149 -0.00148 2.65025 R138 2.85799 0.00012 0.00000 -0.00031 -0.00031 2.85768 R139 2.65180 0.00001 0.00001 -0.00124 -0.00124 2.65056 R140 2.85125 0.00004 0.00000 -0.00053 -0.00052 2.85072 R141 2.64520 -0.00002 0.00001 -0.00149 -0.00148 2.64371 R142 2.85236 0.00009 0.00000 -0.00024 -0.00024 2.85212 R143 2.85596 0.00010 0.00000 -0.00025 -0.00024 2.85572 R144 2.05945 -0.00005 0.00000 -0.00067 -0.00067 2.05878 R145 2.63667 -0.00023 0.00001 -0.00200 -0.00199 2.63468 R146 2.07293 -0.00025 0.00001 -0.00163 -0.00163 2.07130 R147 2.06958 -0.00016 0.00000 -0.00107 -0.00106 2.06852 R148 2.07442 -0.00030 0.00000 -0.00164 -0.00164 2.07278 R149 2.63541 -0.00025 0.00001 -0.00211 -0.00210 2.63331 R150 2.06057 -0.00005 0.00000 -0.00071 -0.00071 2.05987 R151 2.07090 -0.00017 0.00000 -0.00132 -0.00131 2.06959 R152 2.07365 -0.00013 0.00000 -0.00102 -0.00102 2.07263 R153 2.06854 -0.00033 0.00000 -0.00166 -0.00165 2.06689 R154 2.06022 -0.00005 0.00000 -0.00071 -0.00071 2.05951 R155 2.63462 -0.00024 0.00001 -0.00198 -0.00198 2.63264 R156 2.06587 -0.00032 0.00000 -0.00157 -0.00157 2.06430 R157 2.07323 -0.00015 0.00000 -0.00108 -0.00108 2.07216 R158 2.07233 -0.00025 0.00000 -0.00156 -0.00155 2.07077 R159 2.63589 -0.00028 0.00001 -0.00217 -0.00216 2.63372 R160 2.06040 -0.00004 0.00000 -0.00066 -0.00066 2.05974 R161 2.07004 -0.00030 0.00000 -0.00164 -0.00164 2.06840 R162 2.07269 -0.00017 0.00000 -0.00117 -0.00117 2.07153 R163 2.07415 -0.00025 0.00000 -0.00149 -0.00148 2.07267 R164 2.07766 -0.00016 0.00000 -0.00114 -0.00114 2.07653 R165 2.07983 -0.00017 0.00000 -0.00117 -0.00117 2.07867 R166 2.07372 -0.00014 0.00000 -0.00105 -0.00105 2.07268 R167 2.85311 0.00009 0.00000 -0.00030 -0.00030 2.85281 R168 2.85431 0.00010 0.00000 -0.00026 -0.00026 2.85405 R169 2.08145 -0.00015 0.00000 -0.00113 -0.00113 2.08032 R170 2.07521 -0.00015 0.00000 -0.00111 -0.00110 2.07411 R171 2.07402 -0.00014 0.00000 -0.00106 -0.00106 2.07297 R172 2.08053 -0.00017 0.00000 -0.00116 -0.00116 2.07937 R173 2.07566 -0.00015 0.00000 -0.00111 -0.00111 2.07455 R174 2.07387 -0.00014 0.00000 -0.00106 -0.00105 2.07282 A1 2.39512 0.00039 -0.00002 0.01050 0.01045 2.40557 A2 1.64858 0.00019 0.00000 0.00425 0.00422 1.65280 A3 1.57101 -0.00011 0.00000 -0.00335 -0.00335 1.56765 A4 1.79942 0.00006 -0.00001 0.00385 0.00368 1.80310 A5 1.76927 0.00004 0.00001 -0.00267 -0.00262 1.76665 A6 2.41096 -0.00062 0.00003 -0.01299 -0.01296 2.39800 A7 2.47071 0.00009 0.00001 -0.00003 -0.00002 2.47068 A8 1.69335 0.00041 0.00002 -0.00113 -0.00111 1.69224 A9 1.83833 -0.00044 -0.00001 0.00109 0.00108 1.83941 A10 2.00383 0.00032 -0.00003 0.00707 0.00706 2.01089 A11 1.42065 -0.00013 -0.00001 -0.00265 -0.00273 1.41793 A12 2.12423 0.00038 0.00002 0.00064 0.00068 2.12491 A13 2.08212 -0.00103 0.00000 -0.00393 -0.00393 2.07819 A14 2.11733 0.00118 0.00000 0.00463 0.00463 2.12196 A15 2.08172 -0.00015 0.00000 -0.00089 -0.00089 2.08082 A16 2.07223 0.00016 0.00000 0.00073 0.00072 2.07295 A17 2.17003 -0.00030 0.00000 -0.00077 -0.00077 2.16926 A18 2.04085 0.00014 0.00000 -0.00001 0.00000 2.04084 A19 2.06220 0.00003 0.00000 0.00018 0.00018 2.06238 A20 2.14106 0.00003 0.00000 0.00028 0.00028 2.14134 A21 2.07983 -0.00006 0.00000 -0.00048 -0.00048 2.07935 A22 2.05393 -0.00011 0.00000 -0.00079 -0.00079 2.05315 A23 2.11534 0.00005 0.00000 0.00032 0.00032 2.11567 A24 2.11353 0.00006 0.00000 0.00045 0.00045 2.11398 A25 2.08620 -0.00013 0.00000 -0.00080 -0.00080 2.08540 A26 2.13049 0.00019 0.00000 0.00109 0.00108 2.13157 A27 2.06649 -0.00006 0.00000 -0.00029 -0.00029 2.06620 A28 2.08691 -0.00012 0.00000 -0.00038 -0.00039 2.08652 A29 2.12888 0.00053 0.00000 0.00270 0.00270 2.13158 A30 2.06739 -0.00040 0.00000 -0.00232 -0.00232 2.06508 A31 1.94537 -0.00002 0.00000 -0.00045 -0.00045 1.94493 A32 1.91975 0.00009 0.00000 0.00053 0.00053 1.92028 A33 1.95310 0.00005 0.00000 0.00045 0.00045 1.95355 A34 1.89432 -0.00005 0.00000 -0.00050 -0.00050 1.89382 A35 1.87419 -0.00006 0.00000 -0.00054 -0.00054 1.87365 A36 1.87454 -0.00001 0.00000 0.00049 0.00049 1.87503 A37 1.93303 -0.00004 0.00000 -0.00042 -0.00042 1.93261 A38 1.94105 0.00000 0.00000 -0.00014 -0.00014 1.94091 A39 1.94036 0.00000 0.00000 -0.00020 -0.00020 1.94016 A40 1.87775 0.00002 0.00000 0.00038 0.00038 1.87813 A41 1.87356 0.00002 0.00000 0.00037 0.00037 1.87393 A42 1.89555 0.00000 0.00000 0.00005 0.00005 1.89560 A43 1.93156 0.00002 0.00000 0.00074 0.00074 1.93230 A44 1.94404 0.00004 0.00000 0.00006 0.00006 1.94411 A45 1.93618 -0.00009 0.00000 -0.00119 -0.00119 1.93499 A46 1.89183 0.00000 0.00000 0.00030 0.00030 1.89213 A47 1.86979 0.00002 0.00000 -0.00002 -0.00002 1.86977 A48 1.88803 0.00001 0.00000 0.00012 0.00012 1.88815 A49 2.16948 -0.00096 0.00001 -0.00534 -0.00533 2.16415 A50 2.02465 0.00104 -0.00001 0.00571 0.00570 2.03034 A51 2.08700 -0.00008 0.00000 -0.00008 -0.00009 2.08691 A52 2.07873 0.00002 0.00000 0.00010 0.00009 2.07882 A53 2.16450 0.00013 0.00000 0.00069 0.00069 2.16519 A54 2.03971 -0.00014 0.00000 -0.00068 -0.00068 2.03903 A55 2.06622 -0.00002 0.00000 0.00005 0.00005 2.06627 A56 2.13445 0.00010 0.00000 0.00039 0.00039 2.13484 A57 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-3.13888 D292 0.00664 -0.00005 0.00001 -0.00453 -0.00452 0.00211 D293 -0.01094 -0.00004 0.00001 -0.00439 -0.00438 -0.01532 D294 3.13161 -0.00006 0.00001 -0.00595 -0.00594 3.12567 D295 1.16082 -0.00001 0.00000 -0.00079 -0.00079 1.16003 D296 -3.03149 -0.00003 0.00000 -0.00150 -0.00150 -3.03299 D297 -0.91284 0.00000 0.00000 -0.00072 -0.00072 -0.91356 D298 -1.96372 0.00001 0.00000 0.00069 0.00069 -1.96304 D299 0.12715 -0.00002 0.00000 -0.00002 -0.00002 0.12713 D300 2.24580 0.00001 0.00000 0.00076 0.00075 2.24655 D301 -0.00449 0.00007 -0.00001 0.00571 0.00570 0.00121 D302 3.13002 0.00004 0.00000 0.00316 0.00316 3.13317 D303 -3.13612 0.00008 -0.00002 0.00765 0.00763 -3.12849 D304 -0.00162 0.00005 -0.00002 0.00510 0.00508 0.00347 D305 1.30582 0.00002 0.00000 0.00317 0.00316 1.30899 D306 -2.87285 0.00000 0.00000 0.00277 0.00276 -2.87009 D307 -0.77989 0.00004 -0.00001 0.00347 0.00346 -0.77642 D308 -1.84617 0.00000 0.00001 0.00114 0.00115 -1.84503 D309 0.25834 -0.00001 0.00001 0.00074 0.00075 0.25908 D310 2.35130 0.00002 0.00001 0.00144 0.00145 2.35275 D311 3.12401 -0.00012 -0.00004 -0.00044 -0.00048 3.12353 D312 -0.02555 -0.00004 -0.00002 0.00062 0.00060 -0.02495 D313 -0.00631 -0.00006 0.00000 -0.00313 -0.00313 -0.00943 D314 3.12732 0.00001 0.00003 -0.00207 -0.00204 3.12528 D315 3.12970 0.00010 0.00004 -0.00032 -0.00027 3.12943 D316 -0.03993 0.00016 0.00005 0.00255 0.00261 -0.03732 D317 -0.02420 0.00005 -0.00001 0.00265 0.00264 -0.02156 D318 3.08935 0.00010 0.00000 0.00552 0.00552 3.09487 D319 3.11114 -0.00005 0.00000 -0.00373 -0.00374 3.10741 D320 -0.06786 -0.00008 -0.00001 -0.00272 -0.00274 -0.07060 D321 -0.02945 0.00005 -0.00001 0.00580 0.00579 -0.02367 D322 3.07473 0.00002 -0.00003 0.00682 0.00679 3.08151 D323 3.14022 0.00003 0.00000 0.00220 0.00219 -3.14078 D324 -0.05375 -0.00004 -0.00001 0.00153 0.00151 -0.05224 D325 -0.00233 -0.00007 0.00001 -0.00688 -0.00686 -0.00918 D326 3.08689 -0.00013 0.00001 -0.00755 -0.00754 3.07936 D327 0.01123 -0.00004 0.00001 -0.00415 -0.00414 0.00709 D328 -3.12350 -0.00002 0.00000 -0.00050 -0.00050 -3.12400 D329 -3.12939 -0.00006 0.00001 -0.00573 -0.00572 -3.13511 D330 0.01907 -0.00003 0.00000 -0.00208 -0.00207 0.01699 D331 -0.01235 0.00003 -0.00001 0.00355 0.00355 -0.00880 D332 3.12234 0.00001 0.00000 -0.00013 -0.00012 3.12222 D333 3.13638 0.00006 -0.00002 0.00612 0.00610 -3.14070 D334 -0.01212 0.00004 -0.00001 0.00244 0.00243 -0.00968 D335 3.13895 0.00004 0.00000 0.00198 0.00198 3.14093 D336 0.03390 0.00003 0.00000 0.00101 0.00101 0.03491 D337 0.00480 -0.00003 -0.00002 0.00095 0.00094 0.00574 D338 -3.10025 -0.00005 -0.00002 -0.00002 -0.00003 -3.10028 D339 1.17412 0.00009 -0.00003 0.01281 0.01278 1.18690 D340 -2.99688 -0.00002 -0.00003 0.01067 0.01064 -2.98624 D341 -0.92894 -0.00002 -0.00003 0.01058 0.01055 -0.91839 D342 -1.97527 0.00016 -0.00001 0.01386 0.01385 -1.96142 D343 0.13692 0.00005 -0.00001 0.01172 0.01171 0.14863 D344 2.20486 0.00006 -0.00001 0.01163 0.01162 2.21648 D345 0.02974 0.00001 0.00001 0.00003 0.00003 0.02977 D346 -3.13405 0.00000 0.00000 -0.00005 -0.00005 -3.13409 D347 -3.08611 -0.00005 0.00000 -0.00264 -0.00264 -3.08875 D348 0.03329 -0.00005 0.00000 -0.00272 -0.00272 0.03057 D349 1.26345 0.00008 -0.00001 0.01115 0.01114 1.27460 D350 -2.92720 -0.00001 -0.00001 0.00958 0.00958 -2.91762 D351 -0.83361 0.00003 -0.00001 0.01004 0.01003 -0.82358 D352 -1.90558 0.00014 -0.00001 0.01400 0.01399 -1.89159 D353 0.18695 0.00005 0.00000 0.01243 0.01242 0.19937 D354 2.28054 0.00009 0.00000 0.01288 0.01288 2.29341 D355 -3.13055 -0.00001 0.00000 -0.00074 -0.00074 -3.13130 D356 0.03448 0.00000 0.00000 -0.00108 -0.00108 0.03340 D357 0.04550 0.00001 0.00001 -0.00178 -0.00177 0.04373 D358 -3.07265 0.00002 0.00002 -0.00213 -0.00211 -3.07476 D359 1.01781 -0.00002 0.00001 -0.00569 -0.00568 1.01212 D360 3.11323 -0.00002 0.00001 -0.00587 -0.00586 3.10736 D361 -1.07527 -0.00005 0.00001 -0.00634 -0.00633 -1.08161 D362 -2.16020 -0.00004 -0.00001 -0.00464 -0.00465 -2.16485 D363 -0.06478 -0.00004 -0.00001 -0.00482 -0.00483 -0.06961 D364 2.02991 -0.00007 -0.00001 -0.00529 -0.00530 2.02460 D365 0.03193 0.00004 -0.00001 0.00336 0.00336 0.03528 D366 -3.14141 0.00001 -0.00001 0.00127 0.00126 -3.14014 D367 -3.06093 0.00007 0.00000 0.00384 0.00384 -3.05709 D368 0.04892 0.00003 0.00000 0.00174 0.00175 0.05067 D369 1.19743 0.00012 -0.00001 0.01397 0.01396 1.21139 D370 -2.98066 0.00008 -0.00001 0.01290 0.01289 -2.96778 D371 -0.90973 0.00008 -0.00001 0.01345 0.01344 -0.89629 D372 -1.99515 0.00007 -0.00002 0.01341 0.01339 -1.98176 D373 0.10994 0.00003 -0.00002 0.01234 0.01232 0.12226 D374 2.18088 0.00004 -0.00002 0.01289 0.01287 2.19374 D375 -0.89672 -0.00001 0.00001 -0.00257 -0.00257 -0.89928 D376 1.18146 -0.00002 0.00001 -0.00269 -0.00269 1.17877 D377 -3.00402 -0.00002 0.00001 -0.00256 -0.00256 -3.00658 D378 2.25200 0.00001 0.00000 0.00123 0.00122 2.25323 D379 -1.95301 0.00000 0.00000 0.00111 0.00110 -1.95190 D380 0.14470 0.00001 0.00000 0.00124 0.00123 0.14593 D381 -0.02900 0.00002 -0.00001 0.00161 0.00160 -0.02740 D382 3.07615 0.00003 -0.00001 0.00220 0.00220 3.07835 D383 -3.13367 0.00000 0.00000 0.00061 0.00061 -3.13306 D384 -0.02852 0.00001 0.00000 0.00120 0.00120 -0.02732 D385 -0.00349 -0.00004 0.00000 -0.00215 -0.00215 -0.00564 D386 -3.10849 -0.00005 0.00000 -0.00275 -0.00275 -3.11123 D387 -3.12272 -0.00004 0.00000 -0.00208 -0.00207 -3.12480 D388 0.05547 -0.00004 0.00000 -0.00268 -0.00267 0.05280 D389 -0.00601 -0.00003 0.00001 -0.00253 -0.00253 -0.00853 D390 -3.12444 -0.00003 0.00000 -0.00177 -0.00177 -3.12621 D391 -3.12396 -0.00002 0.00001 -0.00289 -0.00288 -3.12684 D392 0.04079 -0.00002 0.00001 -0.00213 -0.00212 0.03867 D393 -0.02775 0.00001 0.00000 0.00137 0.00137 -0.02639 D394 3.09076 0.00001 0.00000 0.00061 0.00061 3.09137 D395 -3.13729 0.00004 0.00000 0.00348 0.00347 -3.13381 D396 -0.01877 0.00005 0.00000 0.00272 0.00272 -0.01606 D397 -1.43334 0.00000 0.00000 -0.00085 -0.00085 -1.43419 D398 0.64584 0.00000 0.00000 -0.00078 -0.00078 0.64506 D399 2.76396 0.00000 0.00000 -0.00092 -0.00092 2.76304 D400 1.67046 0.00000 0.00000 -0.00026 -0.00026 1.67020 D401 -2.53355 0.00000 0.00000 -0.00019 -0.00019 -2.53375 D402 -0.41543 0.00000 0.00000 -0.00033 -0.00033 -0.41576 D403 1.74172 0.00000 0.00000 -0.00106 -0.00105 1.74067 D404 -2.46221 0.00000 0.00000 -0.00101 -0.00101 -2.46322 D405 -0.34831 -0.00001 0.00000 -0.00116 -0.00116 -0.34947 D406 -1.37585 0.00000 0.00000 -0.00025 -0.00025 -1.37610 D407 0.70340 0.00000 0.00000 -0.00020 -0.00020 0.70320 D408 2.81731 -0.00001 0.00000 -0.00035 -0.00036 2.81696 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.429702 0.001800 NO RMS Displacement 0.089325 0.001200 NO Predicted change in Energy=-2.864185D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 13:28:47 2016, MaxMem= 2147483648 cpu: 111.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.92D-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 15 0 -0.525649 0.131614 1.684644 2 15 0 3.394970 0.740684 1.309854 3 14 0 1.680688 -0.753716 1.142819 4 6 0 -1.247264 1.668868 2.458049 5 6 0 -2.598464 1.652149 2.895821 6 6 0 -3.158570 2.833666 3.401673 7 1 0 -4.199448 2.812522 3.724515 8 6 0 -2.445386 4.028386 3.487567 9 6 0 -1.118084 4.023093 3.053609 10 1 0 -0.532219 4.940544 3.108094 11 6 0 -0.508456 2.874945 2.540218 12 6 0 -3.498525 0.439479 2.834321 13 1 0 -3.270547 -0.269963 3.638649 14 1 0 -4.545744 0.744848 2.926767 15 1 0 -3.396280 -0.097296 1.887407 16 6 0 -3.095940 5.293905 3.995044 17 1 0 -3.465995 5.904455 3.157664 18 1 0 -3.950949 5.067798 4.644159 19 1 0 -2.381656 5.908377 4.557970 20 6 0 0.923197 2.966665 2.095261 21 1 0 1.037707 2.580258 1.080675 22 1 0 1.281700 4.001243 2.113853 23 1 0 1.573723 2.367014 2.744930 24 6 0 -0.925303 -1.204296 2.928989 25 6 0 -1.718023 -2.335517 2.644318 26 6 0 -1.886620 -3.317012 3.632634 27 1 0 -2.496212 -4.190163 3.397581 28 6 0 -1.302976 -3.212819 4.892254 29 6 0 -0.521881 -2.081824 5.158529 30 1 0 -0.050008 -1.977331 6.136003 31 6 0 -0.312791 -1.079053 4.209340 32 6 0 -2.430794 -2.559324 1.334206 33 1 0 -2.024099 -1.954653 0.523042 34 1 0 -2.364591 -3.612615 1.037633 35 1 0 -3.495086 -2.307330 1.423394 36 6 0 -1.487587 -4.286892 5.939065 37 1 0 -0.531466 -4.778354 6.169979 38 1 0 -1.867701 -3.861401 6.878170 39 1 0 -2.191995 -5.055143 5.598253 40 6 0 0.564255 0.091931 4.596623 41 1 0 0.005087 1.035691 4.589213 42 1 0 0.975859 -0.059315 5.601204 43 1 0 1.408461 0.213053 3.902099 44 6 0 3.925291 2.425812 0.716856 45 6 0 3.316025 3.182909 -0.305479 46 6 0 3.770186 4.482698 -0.571532 47 1 0 3.285839 5.051302 -1.366916 48 6 0 4.828169 5.058100 0.128487 49 6 0 5.443293 4.288549 1.122661 50 1 0 6.281875 4.708776 1.679353 51 6 0 5.013141 2.997213 1.438964 52 6 0 2.220148 2.653102 -1.191992 53 1 0 1.353989 3.328178 -1.185846 54 1 0 2.574113 2.576887 -2.228565 55 1 0 1.876889 1.662987 -0.886765 56 6 0 5.289462 6.468627 -0.157679 57 1 0 4.915929 7.167486 0.605912 58 1 0 6.385549 6.536478 -0.151636 59 1 0 4.925497 6.814426 -1.133126 60 6 0 5.740697 2.256860 2.542250 61 1 0 6.217256 1.341296 2.167860 62 1 0 6.514372 2.896071 2.984541 63 1 0 5.044017 1.946313 3.333291 64 6 0 4.755140 -0.417251 0.787840 65 6 0 5.168638 -1.421039 1.707956 66 6 0 6.149817 -2.343818 1.325413 67 1 0 6.450741 -3.111123 2.039438 68 6 0 6.762584 -2.301825 0.071528 69 6 0 6.382635 -1.281373 -0.802324 70 1 0 6.861014 -1.213515 -1.780096 71 6 0 5.396499 -0.342152 -0.477631 72 6 0 4.605423 -1.531614 3.109810 73 1 0 3.562098 -1.873961 3.097310 74 1 0 5.197750 -2.239865 3.702909 75 1 0 4.607410 -0.553929 3.609203 76 6 0 7.788202 -3.335465 -0.333042 77 1 0 8.336950 -3.713317 0.539160 78 1 0 7.305841 -4.198777 -0.816885 79 1 0 8.511542 -2.920153 -1.046445 80 6 0 5.067916 0.709856 -1.509576 81 1 0 5.440724 1.695307 -1.206260 82 1 0 5.517774 0.446660 -2.472338 83 1 0 3.987677 0.799328 -1.655369 84 1 0 -5.144589 6.324125 -3.533601 85 6 0 -5.256025 5.427739 -4.156720 86 6 0 -4.683335 4.210363 -3.468360 87 1 0 -4.740695 5.620333 -5.110022 88 1 0 -6.321568 5.291075 -4.382982 89 6 0 -3.701364 4.327691 -2.485966 90 6 0 -5.106455 2.923265 -3.804920 91 6 0 -3.136593 3.219434 -1.837145 92 1 0 -3.368978 5.323571 -2.190957 93 1 0 -5.879324 2.797372 -4.563878 94 6 0 -4.566763 1.781071 -3.205865 95 6 0 -3.562313 1.912289 -2.199477 96 6 0 -2.121781 3.528909 -0.760319 97 6 0 -5.099691 0.438235 -3.663453 98 15 0 -2.937676 0.284292 -1.558524 99 1 0 -1.095220 3.340620 -1.101401 100 1 0 -2.191631 4.583686 -0.466599 101 1 0 -2.261112 2.923915 0.141436 102 1 0 -5.652313 -0.071602 -2.863876 103 1 0 -5.771557 0.567274 -4.520656 104 1 0 -4.279811 -0.233418 -3.954678 105 14 0 -0.902092 0.531002 -0.533139 106 6 0 -4.349429 -0.430455 -0.590805 107 15 0 0.535589 -1.213381 -1.046724 108 6 0 -4.620051 -1.817417 -0.761093 109 6 0 -5.198469 0.330616 0.254037 110 6 0 1.720644 -0.884462 -2.437354 111 6 0 -0.066030 -2.962713 -1.391415 112 6 0 -5.698363 -2.400516 -0.090967 113 6 0 -3.763511 -2.704573 -1.630774 114 6 0 -6.268359 -0.303880 0.901534 115 6 0 -5.006525 1.804164 0.514214 116 6 0 2.837312 -1.764871 -2.540101 117 6 0 1.577929 0.161058 -3.388800 118 6 0 0.025602 -4.019403 -0.444418 119 6 0 -0.653800 -3.237918 -2.660452 120 1 0 -5.885837 -3.465311 -0.233941 121 6 0 -6.536505 -1.664068 0.751243 122 1 0 -2.756235 -2.817840 -1.216908 123 1 0 -4.202305 -3.706052 -1.715264 124 1 0 -3.642282 -2.282629 -2.635868 125 1 0 -6.907078 0.292589 1.553721 126 1 0 -5.320653 2.410159 -0.343966 127 1 0 -5.589688 2.114741 1.389153 128 1 0 -3.956744 2.040172 0.705001 129 6 0 3.756251 -1.586824 -3.577301 130 6 0 3.108066 -2.899746 -1.577590 131 6 0 2.555438 0.309061 -4.383509 132 6 0 0.418270 1.130392 -3.437639 133 6 0 -0.486943 -5.282735 -0.774005 134 6 0 0.686313 -3.901321 0.906583 135 6 0 -1.110901 -4.529335 -2.944147 136 6 0 -0.883145 -2.193394 -3.725481 137 6 0 -7.681611 -2.328202 1.480165 138 1 0 4.603390 -2.269078 -3.639010 139 6 0 3.647290 -0.548687 -4.501545 140 1 0 2.356933 -3.692866 -1.667928 141 1 0 4.097286 -3.327284 -1.769515 142 1 0 3.106739 -2.553534 -0.536792 143 1 0 2.439484 1.118939 -5.103805 144 1 0 0.463388 1.862169 -2.624077 145 1 0 0.429911 1.681556 -4.385810 146 1 0 -0.548792 0.625731 -3.357642 147 1 0 -0.416066 -6.077120 -0.031243 148 6 0 -1.054287 -5.566081 -2.014432 149 1 0 0.248261 -3.116037 1.526854 150 1 0 0.592087 -4.844662 1.457603 151 1 0 1.752353 -3.667583 0.808029 152 1 0 -1.555285 -4.715213 -3.921901 153 1 0 0.055111 -1.837541 -4.162615 154 1 0 -1.501898 -2.606732 -4.530440 155 1 0 -1.415516 -1.332512 -3.303047 156 1 0 -8.309989 -2.904746 0.787194 157 1 0 -7.310492 -3.030576 2.241024 158 1 0 -8.314159 -1.587420 1.984271 159 6 0 4.702043 -0.337330 -5.560716 160 6 0 -1.615415 -6.931868 -2.331877 161 1 0 5.554892 0.223700 -5.148671 162 1 0 5.088982 -1.294607 -5.932956 163 1 0 4.307262 0.235150 -6.409097 164 1 0 -2.710536 -6.937631 -2.224853 165 1 0 -1.387500 -7.223563 -3.365385 166 1 0 -1.209776 -7.694724 -1.656103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0306154 0.0220935 0.0206246 Leave Link 202 at Wed May 11 13:29:03 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16900.0981522803 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= 166 NActive= 166 NUniq= 166 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= -0.4607286087 Hartrees. Nuclear repulsion after empirical dispersion term = 16899.6374236715 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 13:29:19 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.88D-07 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2617035124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1878 1880 1886 1899 1911 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 13:45:10 2016, MaxMem= 2147483648 cpu: 7471.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 13:45:31 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.004715 0.008904 -0.000070 Ang= -1.15 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20104500981 Leave Link 401 at Wed May 11 13:47:11 2016, MaxMem= 2147483648 cpu: 668.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.86377482714 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.86377482714 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.418 Goal= None Shift= 0.000 GapD= 0.418 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=8.84D-03 OVMax= 2.28D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -4739.89364312238 Delta-E= -0.029868295238 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89364312238 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.89D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.926D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.924D-02 0.991D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=2.52D-03 DE=-2.99D-02 OVMax= 6.98D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.19D-05 CP: 1.00D+00 9.91D-01 E= -4739.89290879466 Delta-E= 0.000734327725 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89364312238 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01 Coeff-Com: -0.110D-02 0.689D+00 0.313D+00 Coeff-En: 0.000D+00 0.772D+00 0.228D+00 Coeff: -0.394D-03 0.742D+00 0.258D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.96D-03 DE= 7.34D-04 OVMax= 5.67D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 9.97D-01 4.51D-01 E= -4739.89381321696 Delta-E= -0.000904422304 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89381321696 IErMin= 4 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 1.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.414D+00 0.161D+00 0.426D+00 Coeff: -0.134D-02 0.414D+00 0.161D+00 0.426D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.90D-04 DE=-9.04D-04 OVMax= 1.78D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89393975262 Delta-E= -0.000126535659 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89393975262 IErMin= 1 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.90D-04 DE=-1.27D-04 OVMax= 4.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -4739.89383253237 Delta-E= 0.000107220254 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89393975262 IErMin= 1 ErrMin= 4.63D-05 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 2.60D-05 IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-01 Coeff-Com: 0.719D+00 0.281D+00 Coeff-En: 0.797D+00 0.203D+00 Coeff: 0.763D+00 0.237D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=9.42D-04 DE= 1.07D-04 OVMax= 3.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 9.30D-01 E= -4739.89396988330 Delta-E= -0.000137350937 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89396988330 IErMin= 3 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00 0.119D+00 0.756D+00 Coeff: 0.125D+00 0.119D+00 0.756D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.43D-04 DE=-1.37D-04 OVMax= 9.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 9.49D-01 8.65D-01 E= -4739.89396837413 Delta-E= 0.000001509172 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89396988330 IErMin= 4 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.534D-01 0.577D+00 0.370D+00 Coeff: -0.477D-03 0.534D-01 0.577D+00 0.370D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.99D-04 DE= 1.51D-06 OVMax= 5.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 9.51D-01 9.22D-01 4.44D-01 E= -4739.89397320534 Delta-E= -0.000004831210 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89397320534 IErMin= 5 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 3.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.304D-01 0.347D+00 0.250D+00 0.379D+00 Coeff: -0.599D-02 0.304D-01 0.347D+00 0.250D+00 0.379D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.51D-05 DE=-4.83D-06 OVMax= 1.24D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 9.52D-01 9.15D-01 4.62D-01 6.62D-01 E= -4739.89397340532 Delta-E= -0.000000199983 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89397340532 IErMin= 6 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.145D-01 0.168D+00 0.127D+00 0.278D+00 0.417D+00 Coeff: -0.399D-02 0.145D-01 0.168D+00 0.127D+00 0.278D+00 0.417D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=3.18D-05 DE=-2.00D-07 OVMax= 6.96D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.26D-08 CP: 1.00D+00 9.53D-01 9.15D-01 4.62D-01 6.84D-01 CP: 5.20D-01 E= -4739.89397343331 Delta-E= -0.000000027983 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89397343331 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.703D-02 0.810D-01 0.628D-01 0.159D+00 0.318D+00 Coeff-Com: 0.374D+00 Coeff: -0.223D-02 0.703D-02 0.810D-01 0.628D-01 0.159D+00 0.318D+00 Coeff: 0.374D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=9.12D-06 DE=-2.80D-08 OVMax= 3.63D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 9.53D-01 9.16D-01 4.58D-01 6.69D-01 CP: 6.39D-01 5.60D-01 E= -4739.89397343895 Delta-E= -0.000000005639 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89397343895 IErMin= 8 ErrMin= 4.52D-07 ErrMax= 4.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-03 0.206D-02 0.235D-01 0.187D-01 0.567D-01 0.148D+00 Coeff-Com: 0.305D+00 0.447D+00 Coeff: -0.791D-03 0.206D-02 0.235D-01 0.187D-01 0.567D-01 0.148D+00 Coeff: 0.305D+00 0.447D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.68D-06 DE=-5.64D-09 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 9.53D-01 9.16D-01 4.59D-01 6.73D-01 CP: 6.17D-01 6.49D-01 6.57D-01 E= -4739.89397343999 Delta-E= -0.000000001044 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89397343999 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-03 0.698D-03 0.782D-02 0.629D-02 0.221D-01 0.682D-01 Coeff-Com: 0.173D+00 0.318D+00 0.404D+00 Coeff: -0.319D-03 0.698D-03 0.782D-02 0.629D-02 0.221D-01 0.682D-01 Coeff: 0.173D+00 0.318D+00 0.404D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=1.16D-06 DE=-1.04D-09 OVMax= 3.29D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.98D-09 CP: 1.00D+00 9.53D-01 9.16D-01 4.60D-01 6.74D-01 CP: 6.17D-01 6.46D-01 6.87D-01 6.09D-01 E= -4739.89397343931 Delta-E= 0.000000000684 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89397343999 IErMin=10 ErrMin= 6.24D-08 ErrMax= 6.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.215D-03 0.240D-02 0.195D-02 0.826D-02 0.295D-01 Coeff-Com: 0.844D-01 0.171D+00 0.297D+00 0.406D+00 Coeff: -0.120D-03 0.215D-03 0.240D-02 0.195D-02 0.826D-02 0.295D-01 Coeff: 0.844D-01 0.171D+00 0.297D+00 0.406D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=5.13D-07 DE= 6.84D-10 OVMax= 1.46D-06 SCF Done: E(RB97D) = -4739.89397344 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0031 KE= 4.725216285716D+03 PE=-4.492019563119D+04 EE= 1.855544794836D+04 Leave Link 502 at Wed May 11 14:05:26 2016, MaxMem= 2147483648 cpu: 8510.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 14:05:53 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 14:06:10 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 14:09:08 2016, MaxMem= 2147483648 cpu: 1335.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-5.01810276D-01-4.04740568D-01-3.20069280D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000389796 -0.000075342 0.000732246 2 15 -0.000147273 0.000046340 0.000424907 3 14 0.000008079 -0.000511498 0.000129057 4 6 0.000297631 0.000327337 -0.000952562 5 6 0.000211856 -0.001075187 0.000749374 6 6 -0.000078719 0.000149277 0.000479903 7 1 -0.000146672 -0.000073962 0.000014333 8 6 -0.000611184 0.000114544 0.000312890 9 6 0.000309868 0.000387872 -0.000108081 10 1 0.000174568 0.000230636 -0.000063356 11 6 0.000112451 -0.000073727 0.000100814 12 6 0.002146544 -0.000529427 0.002756556 13 1 0.000515763 -0.000192735 0.000432073 14 1 0.001177821 -0.000707008 0.000441260 15 1 0.001255370 -0.000255692 0.001345277 16 6 0.000038872 -0.000046106 -0.000013030 17 1 -0.000077939 0.000109968 -0.000135324 18 1 -0.000123003 0.000017742 0.000124298 19 1 0.000106090 0.000109567 0.000113888 20 6 0.000473743 -0.000355968 -0.000012336 21 1 0.000150069 -0.000256382 -0.000675591 22 1 0.000033505 0.000182588 -0.000096147 23 1 0.000701858 -0.000347905 -0.000299281 24 6 -0.000994225 0.001453251 0.000228927 25 6 -0.001305718 0.000552606 -0.000457739 26 6 -0.000351669 -0.000240256 0.000128386 27 1 -0.000108714 -0.000152911 -0.000051179 28 6 -0.000136427 -0.000340601 0.000156685 29 6 0.000361085 0.000107830 0.000367600 30 1 0.000071872 -0.000002273 0.000195721 31 6 -0.000344456 -0.000068308 -0.000019178 32 6 0.000325853 0.000169695 0.003377997 33 1 0.000227708 0.000093166 0.001634819 34 1 0.000102130 0.000298302 -0.000041739 35 1 0.001441327 -0.000055456 0.001366829 36 6 0.000043143 0.000037282 -0.000042988 37 1 0.000168985 -0.000095690 0.000048133 38 1 -0.000070042 0.000074777 0.000185697 39 1 -0.000150866 -0.000155630 -0.000031443 40 6 0.000337514 0.000081838 -0.000371327 41 1 -0.000124652 0.000055169 0.000119732 42 1 0.000122192 -0.000033095 0.000164196 43 1 0.000207825 -0.000131571 -0.000804133 44 6 -0.000532857 -0.000153936 0.000606489 45 6 -0.000413097 0.000233341 0.000208085 46 6 -0.000270943 0.000170406 -0.000317196 47 1 -0.000080783 0.000119723 -0.000162894 48 6 0.000150130 0.000369517 -0.000125279 49 6 0.000380505 0.000124935 0.000174860 50 1 0.000161892 0.000109146 0.000065687 51 6 0.000071468 -0.000215047 0.000412008 52 6 0.001446713 0.000770961 0.001325764 53 1 -0.000159450 0.000193753 0.000116447 54 1 0.000291013 0.000239522 0.000056083 55 1 0.000094120 0.000176392 0.000392311 56 6 -0.000005511 -0.000051586 0.000027943 57 1 -0.000052712 0.000140850 0.000128517 58 1 0.000194461 0.000020938 -0.000011176 59 1 -0.000061520 0.000074748 -0.000191288 60 6 -0.000054499 0.000013644 -0.000016086 61 1 0.000115557 -0.000264527 -0.000131218 62 1 0.000155156 0.000104186 0.000061820 63 1 -0.000129324 -0.000113408 0.000113285 64 6 -0.000308594 -0.000007027 0.000343282 65 6 0.000070950 0.000023734 0.000411295 66 6 0.000086076 -0.000229662 0.000304647 67 1 0.000055201 -0.000151515 0.000143158 68 6 0.000322761 -0.000202994 -0.000039988 69 6 0.000289797 0.000042383 -0.000393808 70 1 0.000026037 -0.000023646 -0.000186387 71 6 -0.000518955 -0.000026322 -0.000384398 72 6 0.000075219 -0.000028616 0.000006537 73 1 -0.000164669 -0.000079677 0.000066289 74 1 0.000136373 -0.000089097 0.000113725 75 1 -0.000092852 0.000233882 0.000110803 76 6 -0.000057721 -0.000003529 -0.000003414 77 1 0.000106567 -0.000078682 0.000159507 78 1 -0.000038085 -0.000202747 -0.000104367 79 1 0.000123825 0.000061374 -0.000134873 80 6 -0.000220220 -0.000982898 -0.000665334 81 1 0.000120969 0.000087119 -0.000352783 82 1 0.000153389 -0.000224336 -0.000363102 83 1 -0.000234000 -0.000421950 -0.000135173 84 1 0.000026519 0.000164587 0.000107977 85 6 0.000014957 -0.000025565 0.000006059 86 6 -0.000168715 0.000361043 -0.000225333 87 1 0.000079282 0.000040975 -0.000173801 88 1 -0.000186867 -0.000016548 -0.000045438 89 6 0.000189095 0.000382108 0.000043233 90 6 -0.000368003 -0.000073328 -0.000261863 91 6 0.000072653 -0.000175230 0.000126524 92 1 0.000066129 0.000205047 0.000056380 93 1 -0.000147890 -0.000026237 -0.000139692 94 6 0.000028518 -0.000298988 -0.000071037 95 6 0.000015071 -0.000182712 0.000260799 96 6 0.000235887 -0.000296934 0.000264296 97 6 0.000113754 -0.000045437 -0.000027195 98 15 -0.000431792 -0.000025112 0.000057647 99 1 0.000324790 -0.000206220 -0.000001131 100 1 -0.000038102 0.000225018 0.000033663 101 1 0.000265440 -0.000035900 0.000091340 102 1 -0.000121812 -0.000135542 0.000315899 103 1 -0.000163112 0.000018188 -0.000142883 104 1 0.000061417 -0.000119007 -0.000041497 105 14 0.000102482 -0.000356041 0.001122640 106 6 0.000773335 0.000145811 -0.000556654 107 15 0.000402763 0.000256119 -0.000499667 108 6 -0.001213896 0.000399939 -0.002222432 109 6 -0.002650432 0.000742391 -0.002988946 110 6 -0.000271946 -0.000522127 0.000303069 111 6 -0.000731091 0.000256491 0.000378404 112 6 -0.000565516 -0.000391850 -0.000488618 113 6 0.000034647 0.000072592 -0.000753151 114 6 -0.000519059 0.000220929 -0.000647348 115 6 -0.000810085 0.000202194 -0.001967770 116 6 0.000094602 0.000184522 0.000469879 117 6 -0.000702333 -0.000141396 0.000156893 118 6 0.000554297 0.000131919 -0.000099303 119 6 -0.000104256 0.000490676 0.000266732 120 1 0.000064857 -0.000202190 0.000045593 121 6 -0.000261317 0.000076550 0.000414907 122 1 -0.001016087 -0.000294435 -0.001974055 123 1 -0.000094702 -0.000139649 -0.000049665 124 1 -0.000021103 0.000111201 -0.000332482 125 1 -0.000120917 0.000137092 0.000131889 126 1 -0.000138373 -0.000032998 -0.000260456 127 1 0.000083491 0.000079255 -0.000166254 128 1 -0.000995774 -0.000151377 -0.000366119 129 6 0.000772516 0.000284596 0.000316607 130 6 0.000277622 0.000335958 0.000600690 131 6 -0.000260947 0.000501260 -0.000242540 132 6 -0.000541707 -0.000255116 -0.000515083 133 6 0.000199198 -0.000200237 0.000208447 134 6 0.000476855 0.000224867 -0.000349910 135 6 -0.000186313 -0.000078909 -0.000494458 136 6 0.000191568 0.000882355 0.000221668 137 6 0.000001578 0.000019108 -0.000018467 138 1 0.000200721 -0.000168809 -0.000039885 139 6 0.000498983 0.000232161 -0.000332344 140 1 0.000236722 -0.000276523 0.000121658 141 1 0.000269233 -0.000122574 -0.000165240 142 1 -0.000585153 0.000907839 0.000587911 143 1 -0.000064731 0.000184675 -0.000123228 144 1 -0.001378947 -0.001195796 -0.001646832 145 1 -0.000105066 -0.000019338 -0.000365113 146 1 -0.001025337 -0.001563275 -0.000409573 147 1 0.000005295 -0.000135870 0.000182512 148 6 -0.000189926 -0.000454239 -0.000074884 149 1 0.000822808 -0.000358718 -0.000621045 150 1 -0.000063517 -0.000052725 0.000188233 151 1 0.000495812 0.000170932 -0.000191978 152 1 -0.000097052 -0.000076567 -0.000160817 153 1 0.000897699 0.000683282 -0.000126062 154 1 -0.000082014 -0.000005996 -0.000162934 155 1 0.000372731 0.001195353 0.000022363 156 1 -0.000129812 -0.000087719 -0.000125689 157 1 0.000081086 -0.000110385 0.000119078 158 1 -0.000102592 0.000126651 0.000086212 159 6 -0.000011898 -0.000019835 0.000010293 160 6 0.000022187 0.000015390 0.000031751 161 1 0.000151534 0.000109920 -0.000011728 162 1 0.000083279 -0.000164603 -0.000065746 163 1 -0.000082780 0.000098299 -0.000149477 164 1 -0.000200111 -0.000029825 0.000011099 165 1 0.000022629 -0.000049456 -0.000180253 166 1 0.000072286 -0.000138368 0.000127792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377997 RMS 0.000505203 Leave Link 716 at Wed May 11 14:09:24 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.033446500 RMS 0.002851186 Search for a local minimum. Step number 8 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28512D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 DE= 3.96D-03 DEPred=-2.86D-04 R=-1.38D+01 Trust test=-1.38D+01 RLast= 2.19D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93381. Iteration 1 RMS(Cart)= 0.08269456 RMS(Int)= 0.00057457 Iteration 2 RMS(Cart)= 0.00166144 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000062 ITry= 1 IFail=0 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60772 -0.00240 0.00359 0.00000 0.00359 4.61131 R2 3.52627 -0.00260 0.00151 0.00000 0.00151 3.52777 R3 3.53170 0.00307 0.00240 0.00000 0.00240 3.53410 R4 4.31743 0.01723 0.01285 0.00000 0.01285 4.33027 R5 4.30919 0.00083 0.00238 0.00000 0.00238 4.31158 R6 3.52146 0.00132 0.00279 0.00000 0.00279 3.52425 R7 3.51681 0.00170 0.00230 0.00000 0.00230 3.51910 R8 4.74944 -0.00132 0.00686 0.00000 0.00686 4.75629 R9 2.68425 -0.00388 0.00113 0.00000 0.00113 2.68539 R10 2.67729 -0.00042 0.00017 0.00000 0.00017 2.67746 R11 2.64938 0.00036 0.00133 0.00000 0.00133 2.65071 R12 2.85621 -0.00177 -0.00036 0.00000 -0.00036 2.85586 R13 2.05980 0.00015 0.00058 0.00000 0.00058 2.06039 R14 2.63437 0.00110 0.00155 0.00000 0.00155 2.63592 R15 2.63891 0.00188 0.00147 0.00000 0.00147 2.64038 R16 2.85486 0.00021 0.00026 0.00000 0.00026 2.85511 R17 2.05965 0.00028 0.00063 0.00000 0.00063 2.06027 R18 2.64120 0.00094 0.00116 0.00000 0.00116 2.64236 R19 2.83838 0.00158 0.00095 0.00000 0.00095 2.83934 R20 2.07201 0.00056 0.00083 0.00000 0.00083 2.07284 R21 2.06877 -0.00128 0.00090 0.00000 0.00090 2.06967 R22 2.06597 -0.00093 0.00095 0.00000 0.00095 2.06692 R23 2.07949 0.00019 0.00110 0.00000 0.00110 2.08059 R24 2.07312 0.00017 0.00100 0.00000 0.00100 2.07413 R25 2.07411 0.00019 0.00103 0.00000 0.00103 2.07513 R26 2.06301 0.00073 0.00129 0.00000 0.00129 2.06430 R27 2.06942 0.00018 0.00107 0.00000 0.00107 2.07049 R28 2.07426 0.00043 0.00134 0.00000 0.00134 2.07559 R29 2.66519 -0.00115 0.00066 0.00000 0.00066 2.66584 R30 2.69255 0.00028 -0.00060 0.00000 -0.00060 2.69195 R31 2.65136 0.00087 0.00143 0.00000 0.00143 2.65279 R32 2.85000 -0.00654 -0.00106 0.00000 -0.00106 2.84893 R33 2.06079 0.00019 0.00060 0.00000 0.00060 2.06139 R34 2.63082 -0.00012 0.00169 0.00000 0.00169 2.63251 R35 2.64572 -0.00023 0.00126 0.00000 0.00126 2.64699 R36 2.85563 0.00021 0.00029 0.00000 0.00029 2.85592 R37 2.06061 0.00021 0.00062 0.00000 0.00062 2.06123 R38 2.63901 0.00032 0.00132 0.00000 0.00132 2.64033 R39 2.85993 0.00008 0.00000 0.00000 0.00000 2.85993 R40 2.06059 -0.00111 0.00097 0.00000 0.00097 2.06156 R41 2.07161 -0.00027 0.00097 0.00000 0.00097 2.07258 R42 2.07369 -0.00128 0.00062 0.00000 0.00062 2.07431 R43 2.07786 0.00020 0.00107 0.00000 0.00107 2.07893 R44 2.07650 0.00021 0.00108 0.00000 0.00108 2.07759 R45 2.07229 0.00022 0.00099 0.00000 0.00099 2.07329 R46 2.07303 0.00011 0.00110 0.00000 0.00110 2.07413 R47 2.07136 0.00020 0.00105 0.00000 0.00105 2.07241 R48 2.07846 0.00066 0.00168 0.00000 0.00168 2.08014 R49 2.66550 -0.00046 0.00136 0.00000 0.00136 2.66686 R50 2.69335 0.00081 0.00075 0.00000 0.00075 2.69410 R51 2.65000 0.00063 0.00138 0.00000 0.00138 2.65138 R52 2.84562 -0.00281 0.00061 0.00000 0.00061 2.84623 R53 2.06191 0.00022 0.00059 0.00000 0.00059 2.06251 R54 2.63238 0.00028 0.00144 0.00000 0.00144 2.63382 R55 2.64492 0.00022 0.00130 0.00000 0.00130 2.64622 R56 2.85609 0.00021 0.00025 0.00000 0.00025 2.85634 R57 2.06120 0.00020 0.00062 0.00000 0.00062 2.06182 R58 2.64064 0.00058 0.00127 0.00000 0.00127 2.64191 R59 2.86261 0.00018 -0.00018 0.00000 -0.00018 2.86243 R60 2.07526 0.00025 0.00116 0.00000 0.00116 2.07642 R61 2.07490 0.00002 0.00107 0.00000 0.00107 2.07597 R62 2.06259 -0.00007 0.00117 0.00000 0.00117 2.06376 R63 2.07956 0.00020 0.00110 0.00000 0.00110 2.08066 R64 2.07530 0.00019 0.00106 0.00000 0.00106 2.07636 R65 2.07315 0.00021 0.00102 0.00000 0.00102 2.07417 R66 2.07486 0.00031 0.00112 0.00000 0.00112 2.07598 R67 2.07249 0.00020 0.00102 0.00000 0.00102 2.07351 R68 2.07659 0.00019 0.00107 0.00000 0.00107 2.07766 R69 2.68925 0.00099 0.00025 0.00000 0.00025 2.68950 R70 2.68474 0.00213 0.00100 0.00000 0.00100 2.68574 R71 2.64600 0.00038 0.00117 0.00000 0.00117 2.64718 R72 2.86257 0.00028 0.00002 0.00000 0.00002 2.86258 R73 2.06071 0.00021 0.00063 0.00000 0.00063 2.06134 R74 2.63850 0.00018 0.00137 0.00000 0.00137 2.63987 R75 2.63839 0.00037 0.00158 0.00000 0.00158 2.63997 R76 2.85591 0.00026 0.00025 0.00000 0.00025 2.85616 R77 2.06101 0.00018 0.00060 0.00000 0.00060 2.06161 R78 2.64563 0.00083 0.00130 0.00000 0.00130 2.64694 R79 2.85317 0.00004 -0.00043 0.00000 -0.00043 2.85274 R80 2.07516 0.00018 0.00119 0.00000 0.00119 2.07635 R81 2.07374 0.00019 0.00097 0.00000 0.00097 2.07472 R82 2.07463 0.00026 0.00099 0.00000 0.00099 2.07562 R83 2.07408 0.00020 0.00103 0.00000 0.00103 2.07511 R84 2.08049 0.00022 0.00109 0.00000 0.00109 2.08158 R85 2.07410 0.00020 0.00103 0.00000 0.00103 2.07513 R86 2.07190 0.00003 0.00093 0.00000 0.00093 2.07283 R87 2.06884 0.00044 0.00100 0.00000 0.00100 2.06984 R88 2.06679 0.00021 0.00104 0.00000 0.00104 2.06783 R89 2.07371 0.00020 0.00102 0.00000 0.00102 2.07473 R90 2.85581 0.00020 0.00019 0.00000 0.00019 2.85600 R91 2.07994 0.00019 0.00110 0.00000 0.00110 2.08103 R92 2.07462 0.00020 0.00106 0.00000 0.00106 2.07568 R93 2.63421 0.00079 0.00170 0.00000 0.00170 2.63591 R94 2.63813 0.00081 0.00160 0.00000 0.00160 2.63974 R95 2.65112 0.00063 0.00115 0.00000 0.00115 2.65227 R96 2.06083 0.00022 0.00065 0.00000 0.00065 2.06148 R97 2.06075 0.00020 0.00061 0.00000 0.00061 2.06135 R98 2.64207 0.00066 0.00132 0.00000 0.00132 2.64339 R99 2.68657 0.00009 0.00012 0.00000 0.00012 2.68669 R100 2.85666 0.00074 0.00028 0.00000 0.00028 2.85693 R101 2.69838 0.00030 0.00025 0.00000 0.00025 2.69862 R102 2.86380 0.00026 -0.00009 0.00000 -0.00009 2.86371 R103 3.51070 -0.00039 0.00054 0.00000 0.00054 3.51124 R104 2.07493 0.00034 0.00128 0.00000 0.00128 2.07621 R105 2.07328 0.00023 0.00097 0.00000 0.00097 2.07425 R106 2.06888 0.00007 0.00138 0.00000 0.00138 2.07025 R107 2.07410 0.00036 0.00115 0.00000 0.00115 2.07525 R108 2.07255 0.00021 0.00106 0.00000 0.00106 2.07361 R109 2.07709 0.00013 0.00107 0.00000 0.00107 2.07816 R110 4.33233 0.01197 0.00451 0.00000 0.00451 4.33684 R111 3.50512 -0.00116 0.00175 0.00000 0.00175 3.50687 R112 4.38057 0.00224 0.00324 0.00000 0.00324 4.38380 R113 2.68972 0.00121 0.00062 0.00000 0.00062 2.69035 R114 2.68172 -0.00025 0.00109 0.00000 0.00109 2.68281 R115 3.50818 -0.00064 -0.00012 0.00000 -0.00012 3.50806 R116 3.55596 -0.00298 -0.00115 0.00000 -0.00115 3.55481 R117 2.64010 0.00076 0.00141 0.00000 0.00141 2.64150 R118 2.85158 0.00134 0.00038 0.00000 0.00038 2.85196 R119 2.65000 0.00028 0.00126 0.00000 0.00126 2.65126 R120 2.85084 -0.00059 -0.00017 0.00000 -0.00017 2.85067 R121 2.69419 -0.00043 -0.00097 0.00000 -0.00097 2.69322 R122 2.68496 0.00020 0.00042 0.00000 0.00042 2.68538 R123 2.68700 -0.00113 -0.00023 0.00000 -0.00023 2.68677 R124 2.69355 -0.00193 -0.00018 0.00000 -0.00018 2.69337 R125 2.06091 0.00018 0.00059 0.00000 0.00059 2.06150 R126 2.64167 0.00072 0.00142 0.00000 0.00142 2.64309 R127 2.06899 -0.00163 0.00092 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0.00000 0.00023 -1.37586 D407 0.70320 -0.00013 0.00019 0.00000 0.00019 0.70339 D408 2.81696 -0.00013 0.00033 0.00000 0.00033 2.81729 Item Value Threshold Converged? Maximum Force 0.033447 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.401125 0.001800 NO RMS Displacement 0.083415 0.001200 NO Predicted change in Energy=-3.579128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 14:09:57 2016, MaxMem= 2147483648 cpu: 106.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.71D-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 15 0 -0.500113 0.149257 1.703199 2 15 0 3.409328 0.739873 1.250516 3 14 0 1.690124 -0.754377 1.119351 4 6 0 -1.178962 1.705474 2.479318 5 6 0 -2.499737 1.701598 3.003634 6 6 0 -3.029641 2.899592 3.505199 7 1 0 -4.048346 2.888754 3.893653 8 6 0 -2.313825 4.096779 3.507959 9 6 0 -1.014290 4.077152 2.995057 10 1 0 -0.426306 4.995214 2.985957 11 6 0 -0.436049 2.911934 2.482141 12 6 0 -3.396844 0.486116 3.044757 13 1 0 -3.112124 -0.195549 3.855593 14 1 0 -4.436971 0.793325 3.197290 15 1 0 -3.357116 -0.082165 2.111055 16 6 0 -2.934569 5.378710 4.011973 17 1 0 -3.355994 5.962048 3.178715 18 1 0 -3.748822 5.174504 4.719062 19 1 0 -2.188273 6.011634 4.510272 20 6 0 0.967610 2.983535 1.950957 21 1 0 1.020020 2.567004 0.942468 22 1 0 1.329866 4.017026 1.917437 23 1 0 1.654762 2.399785 2.578210 24 6 0 -0.858842 -1.158505 2.991061 25 6 0 -1.685232 -2.281166 2.774744 26 6 0 -1.816189 -3.238877 3.792725 27 1 0 -2.454653 -4.104550 3.611316 28 6 0 -1.160853 -3.119062 5.016168 29 6 0 -0.343355 -1.998811 5.213050 30 1 0 0.186864 -1.883905 6.159313 31 6 0 -0.170203 -1.020717 4.230434 32 6 0 -2.476717 -2.515336 1.513179 33 1 0 -2.106397 -1.932154 0.668849 34 1 0 -2.445388 -3.575053 1.232278 35 1 0 -3.529763 -2.242020 1.659092 36 6 0 -1.306654 -4.167108 6.095208 37 1 0 -0.348544 -4.674166 6.282796 38 1 0 -1.624399 -3.714434 7.045382 39 1 0 -2.044750 -4.927668 5.811534 40 6 0 0.755871 0.137270 4.533512 41 1 0 0.219462 1.094847 4.532463 42 1 0 1.223458 0.001630 5.516190 43 1 0 1.559480 0.218011 3.785604 44 6 0 3.941444 2.413251 0.622259 45 6 0 3.325801 3.155537 -0.408081 46 6 0 3.783739 4.448857 -0.701624 47 1 0 3.294626 5.005642 -1.502863 48 6 0 4.851805 5.031166 -0.021394 49 6 0 5.472992 4.276204 0.981129 50 1 0 6.319346 4.701868 1.522355 51 6 0 5.038644 2.992479 1.324501 52 6 0 2.219894 2.614393 -1.275635 53 1 0 1.355961 3.293333 -1.274530 54 1 0 2.564504 2.517315 -2.314215 55 1 0 1.875233 1.630880 -0.949164 56 6 0 5.317259 6.434103 -0.337288 57 1 0 4.954239 7.149436 0.416897 58 1 0 6.414215 6.496851 -0.342534 59 1 0 4.945831 6.764173 -1.315973 60 6 0 5.772532 2.266816 2.433212 61 1 0 6.237802 1.340302 2.069991 62 1 0 6.556369 2.908228 2.855300 63 1 0 5.081820 1.976482 3.237834 64 6 0 4.766937 -0.430354 0.745178 65 6 0 5.196584 -1.401219 1.693008 66 6 0 6.174245 -2.335771 1.328172 67 1 0 6.487332 -3.077741 2.063921 68 6 0 6.766542 -2.336866 0.062993 69 6 0 6.369448 -1.348920 -0.841397 70 1 0 6.831074 -1.315355 -1.829304 71 6 0 5.385880 -0.400255 -0.533848 72 6 0 4.649500 -1.464976 3.104141 73 1 0 3.605343 -1.806879 3.114499 74 1 0 5.248447 -2.154171 3.713762 75 1 0 4.657743 -0.470812 3.571032 76 6 0 7.786585 -3.383648 -0.321897 77 1 0 8.351117 -3.729807 0.554061 78 1 0 7.297425 -4.264861 -0.766351 79 1 0 8.497341 -2.993639 -1.062549 80 6 0 5.037385 0.613734 -1.596529 81 1 0 5.403354 1.612689 -1.329452 82 1 0 5.480752 0.322313 -2.554760 83 1 0 3.954393 0.687184 -1.734778 84 1 0 -5.230168 6.319440 -3.415735 85 6 0 -5.341436 5.429498 -4.048985 86 6 0 -4.759177 4.206592 -3.378463 87 1 0 -4.832929 5.636284 -5.003646 88 1 0 -6.408261 5.290778 -4.270624 89 6 0 -3.771061 4.317269 -2.400188 90 6 0 -5.179229 2.921053 -3.728092 91 6 0 -3.197557 3.203022 -1.768190 92 1 0 -3.440619 5.311214 -2.095355 93 1 0 -5.956501 2.800290 -4.483841 94 6 0 -4.629799 1.773978 -3.145814 95 6 0 -3.620391 1.898496 -2.143358 96 6 0 -2.175103 3.500688 -0.695065 97 6 0 -5.158421 0.433463 -3.614906 98 15 0 -2.982886 0.267290 -1.522731 99 1 0 -1.150843 3.307396 -1.042388 100 1 0 -2.237432 4.554593 -0.394686 101 1 0 -2.313354 2.890901 0.204510 102 1 0 -5.699234 -0.090527 -2.815569 103 1 0 -5.840482 0.568862 -4.463753 104 1 0 -4.336666 -0.229023 -3.923459 105 14 0 -0.937022 0.523371 -0.514918 106 6 0 -4.393972 -0.469030 -0.568527 107 15 0 0.501248 -1.216186 -1.050487 108 6 0 -4.665098 -1.851583 -0.773164 109 6 0 -5.253708 0.275387 0.281292 110 6 0 1.652636 -0.884361 -2.468357 111 6 0 -0.091443 -2.969914 -1.384826 112 6 0 -5.745210 -2.451257 -0.119206 113 6 0 -3.807510 -2.716011 -1.664770 114 6 0 -6.324935 -0.374507 0.912542 115 6 0 -5.073525 1.746627 0.561632 116 6 0 2.797303 -1.728443 -2.560152 117 6 0 1.458159 0.125247 -3.449293 118 6 0 0.031708 -4.025071 -0.439876 119 6 0 -0.694110 -3.251852 -2.645260 120 1 0 -5.931197 -3.513051 -0.286708 121 6 0 -6.587575 -1.733348 0.735948 122 1 0 -2.799858 -2.840551 -1.253780 123 1 0 -4.246931 -3.715196 -1.775869 124 1 0 -3.685524 -2.267835 -2.659039 125 1 0 -6.970088 0.208708 1.570895 126 1 0 -5.384007 2.361723 -0.291913 127 1 0 -5.666564 2.042044 1.435875 128 1 0 -4.026550 1.986759 0.765096 129 6 0 3.697103 -1.550248 -3.614833 130 6 0 3.114739 -2.821862 -1.564593 131 6 0 2.417107 0.277597 -4.462278 132 6 0 0.260295 1.046377 -3.511780 133 6 0 -0.471959 -5.295109 -0.759834 134 6 0 0.719147 -3.895327 0.896935 135 6 0 -1.142753 -4.548721 -2.921095 136 6 0 -0.946228 -2.208266 -3.706221 137 6 0 -7.733955 -2.414322 1.447369 138 1 0 4.567717 -2.203667 -3.666967 139 6 0 3.538872 -0.544054 -4.568304 140 1 0 2.380871 -3.635659 -1.612933 141 1 0 4.111589 -3.231103 -1.759898 142 1 0 3.122587 -2.438131 -0.536203 143 1 0 2.262019 1.059905 -5.205833 144 1 0 0.280139 1.797867 -2.714468 145 1 0 0.243877 1.575525 -4.472917 146 1 0 -0.685241 0.503852 -3.413245 147 1 0 -0.377511 -6.088704 -0.018339 148 6 0 -1.059050 -5.584496 -1.990739 149 1 0 0.280292 -3.117069 1.526788 150 1 0 0.653272 -4.840613 1.449797 151 1 0 1.779201 -3.642310 0.775530 152 1 0 -1.600156 -4.740249 -3.892094 153 1 0 -0.015528 -1.834633 -4.146687 154 1 0 -1.562436 -2.629910 -4.509608 155 1 0 -1.491512 -1.357682 -3.277543 156 1 0 -8.358409 -2.979701 0.740890 157 1 0 -7.364332 -3.130417 2.196915 158 1 0 -8.370841 -1.684479 1.962964 159 6 0 4.573369 -0.326034 -5.646149 160 6 0 -1.611766 -6.956302 -2.297413 161 1 0 5.410387 0.277537 -5.261159 162 1 0 4.991061 -1.279637 -5.995488 163 1 0 4.148373 0.206957 -6.506254 164 1 0 -2.705338 -6.973435 -2.171530 165 1 0 -1.398830 -7.247000 -3.334972 166 1 0 -1.186711 -7.714738 -1.627781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304953 0.0219557 0.0205843 Leave Link 202 at Wed May 11 14:10:22 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16868.7531162956 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= 166 NActive= 166 NUniq= 166 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= -0.4563929645 Hartrees. Nuclear repulsion after empirical dispersion term = 16868.2967233311 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 14:10:37 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.98D-07 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2834865775 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1850 1860 1864 1870 1875 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 14:26:34 2016, MaxMem= 2147483648 cpu: 7537.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 14:26:52 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000360 0.000600 -0.000007 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004355 -0.008303 0.000063 Ang= 1.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.62D-02 Max alpha theta= 2.010 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 14:27:57 2016, MaxMem= 2147483648 cpu: 416.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89728829923 DIIS: error= 3.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89728829923 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 74.378 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.18D-03 OVMax= 1.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89730720501 Delta-E= -0.000018905783 Rises=F Damp=F DIIS: error= 8.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89730720501 IErMin= 2 ErrMin= 8.64D-06 ErrMax= 8.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-01 0.912D+00 Coeff: 0.877D-01 0.912D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=5.19D-04 DE=-1.89D-05 OVMax= 1.43D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89792657397 Delta-E= -0.000619368962 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89792657397 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 3.50D-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= 0.085 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=5.19D-04 DE=-6.19D-04 OVMax= 3.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89785476840 Delta-E= 0.000071805578 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89792657397 IErMin= 1 ErrMin= 3.50D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-05 BMatP= 2.18D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.700D+00 0.300D+00 Coeff-En: 0.783D+00 0.217D+00 Coeff: 0.744D+00 0.256D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.22D-03 DE= 7.18D-05 OVMax= 3.13D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 9.51D-01 E= -4739.89794924413 Delta-E= -0.000094475730 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89794924413 IErMin= 3 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-01 0.176D+00 0.762D+00 Coeff: 0.630D-01 0.176D+00 0.762D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=4.66D-04 DE=-9.45D-05 OVMax= 7.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 9.72D-01 9.04D-01 E= -4739.89795002504 Delta-E= -0.000000780918 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89795002504 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02 0.112D+00 0.584D+00 0.312D+00 Coeff: -0.731D-02 0.112D+00 0.584D+00 0.312D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=3.12D-04 DE=-7.81D-07 OVMax= 4.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 9.77D-01 8.74D-01 3.82D-01 E= -4739.89795402774 Delta-E= -0.000004002693 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89795402774 IErMin= 5 ErrMin= 4.55D-06 ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 3.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-02 0.671D-01 0.362D+00 0.217D+00 0.362D+00 Coeff: -0.814D-02 0.671D-01 0.362D+00 0.217D+00 0.362D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.22D-05 DE=-4.00D-06 OVMax= 9.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.78D-01 8.66D-01 4.11D-01 7.15D-01 E= -4739.89795415494 Delta-E= -0.000000127206 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89795415494 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-02 0.242D-01 0.139D+00 0.925D-01 0.262D+00 0.485D+00 Coeff: -0.370D-02 0.242D-01 0.139D+00 0.925D-01 0.262D+00 0.485D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=1.32D-05 DE=-1.27D-07 OVMax= 4.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 9.78D-01 8.73D-01 4.03D-01 7.37D-01 CP: 6.32D-01 E= -4739.89795416670 Delta-E= -0.000000011762 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89795416670 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.924D-02 0.573D-01 0.414D-01 0.151D+00 0.374D+00 Coeff-Com: 0.369D+00 Coeff: -0.169D-02 0.924D-02 0.573D-01 0.414D-01 0.151D+00 0.374D+00 Coeff: 0.369D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=7.15D-06 DE=-1.18D-08 OVMax= 2.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 9.78D-01 8.73D-01 4.06D-01 7.19D-01 CP: 6.87D-01 5.76D-01 E= -4739.89795417149 Delta-E= -0.000000004784 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89795417149 IErMin= 8 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03 0.313D-02 0.206D-01 0.159D-01 0.682D-01 0.194D+00 Coeff-Com: 0.278D+00 0.421D+00 Coeff: -0.697D-03 0.313D-02 0.206D-01 0.159D-01 0.682D-01 0.194D+00 Coeff: 0.278D+00 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.38D-06 DE=-4.78D-09 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.78D-01 8.73D-01 4.06D-01 7.25D-01 CP: 6.82D-01 6.48D-01 6.00D-01 E= -4739.89795417202 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89795417202 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.771D-03 0.555D-02 0.475D-02 0.252D-01 0.811D-01 Coeff-Com: 0.144D+00 0.325D+00 0.414D+00 Coeff: -0.247D-03 0.771D-03 0.555D-02 0.475D-02 0.252D-01 0.811D-01 Coeff: 0.144D+00 0.325D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=9.62D-07 DE=-5.28D-10 OVMax= 3.83D-06 SCF Done: E(RB97D) = -4739.89795417 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0031 KE= 4.725032487852D+03 PE=-4.485735073678D+04 EE= 1.852412357142D+04 Leave Link 502 at Wed May 11 14:43:06 2016, MaxMem= 2147483648 cpu: 6943.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 14:43:21 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 14:43:55 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 14:46:53 2016, MaxMem= 2147483648 cpu: 1328.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.55266229D-01-4.16518985D-01-9.33885946D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000337148 -0.000024710 -0.000054621 2 15 0.000329487 -0.000081999 -0.000485308 3 14 -0.000375497 0.000708761 -0.000493681 4 6 -0.000039499 -0.000149356 -0.000490450 5 6 0.000096214 0.000111044 0.000000758 6 6 0.000126022 -0.000033693 0.000047264 7 1 0.000017770 0.000038913 -0.000000191 8 6 -0.000065439 0.000070914 -0.000055418 9 6 0.000011044 -0.000103859 0.000073994 10 1 -0.000040681 0.000001199 -0.000005392 11 6 0.000110363 -0.000009153 0.000039601 12 6 -0.000134227 -0.000217542 -0.000164633 13 1 -0.000006548 0.000037363 -0.000036404 14 1 0.000142134 -0.000117265 -0.000016596 15 1 0.000097356 -0.000040462 0.000184927 16 6 -0.000101649 0.000230464 0.000116522 17 1 0.000064695 -0.000093428 0.000092868 18 1 0.000100543 0.000022981 -0.000070238 19 1 -0.000084016 -0.000082488 -0.000048688 20 6 0.000121286 0.000268607 -0.000156896 21 1 0.000002794 0.000054623 0.000201977 22 1 -0.000029648 -0.000135937 -0.000010506 23 1 -0.000126559 0.000092998 -0.000114610 24 6 -0.000046155 0.000072196 -0.000464024 25 6 -0.000242993 0.000194088 0.000109312 26 6 0.000040162 0.000121676 0.000042074 27 1 0.000016171 0.000006217 0.000026676 28 6 -0.000024208 -0.000104581 -0.000064662 29 6 -0.000015216 0.000055949 -0.000098547 30 1 -0.000008736 -0.000022775 -0.000018277 31 6 0.000035429 0.000006132 0.000193174 32 6 -0.000010865 -0.000108535 -0.000264096 33 1 -0.000139800 -0.000080747 0.000159308 34 1 -0.000057257 0.000127799 0.000051079 35 1 0.000087868 -0.000014274 -0.000001370 36 6 -0.000019683 -0.000179919 0.000206263 37 1 -0.000111768 0.000081884 -0.000037424 38 1 0.000034340 -0.000037693 -0.000129143 39 1 0.000083118 0.000077346 0.000036150 40 6 0.000154924 0.000070925 0.000142735 41 1 0.000110961 -0.000119138 0.000093600 42 1 -0.000007106 0.000055812 -0.000140808 43 1 -0.000084672 0.000044772 0.000178013 44 6 -0.000240502 -0.000167700 0.000115943 45 6 0.000028566 -0.000027307 -0.000039400 46 6 0.000034948 -0.000106094 0.000078283 47 1 0.000022297 0.000007356 0.000013798 48 6 -0.000038019 0.000056744 -0.000028823 49 6 -0.000079979 -0.000054281 -0.000042546 50 1 -0.000022839 0.000005029 -0.000012189 51 6 0.000082735 -0.000019437 -0.000033860 52 6 -0.000083399 -0.000059672 -0.000087452 53 1 0.000117394 -0.000103498 -0.000001633 54 1 -0.000022330 0.000040024 0.000129112 55 1 0.000031331 0.000161848 -0.000056325 56 6 0.000112847 0.000269536 -0.000052873 57 1 0.000032759 -0.000125985 -0.000077818 58 1 -0.000131258 -0.000024273 -0.000009183 59 1 0.000052003 -0.000040497 0.000108160 60 6 0.000163972 -0.000034359 0.000197050 61 1 -0.000026412 0.000121106 0.000099532 62 1 -0.000079162 -0.000102145 -0.000022749 63 1 0.000104949 -0.000008971 -0.000105978 64 6 -0.000440377 -0.000088083 0.000037204 65 6 -0.000051563 -0.000056753 0.000050000 66 6 -0.000073739 0.000064773 -0.000074143 67 1 0.000002771 0.000001045 -0.000034887 68 6 0.000017883 -0.000065861 -0.000055706 69 6 0.000001687 0.000047936 0.000148746 70 1 0.000003086 -0.000031729 0.000023510 71 6 0.000142576 0.000071397 0.000155160 72 6 0.000068925 -0.000121690 0.000256701 73 1 0.000158730 0.000049943 0.000025182 74 1 -0.000066935 0.000089003 -0.000039498 75 1 -0.000033391 -0.000118177 -0.000034125 76 6 0.000207789 -0.000188696 -0.000073114 77 1 -0.000062072 0.000046724 -0.000100368 78 1 0.000033253 0.000124310 0.000061822 79 1 -0.000078491 -0.000037989 0.000099831 80 6 -0.000137200 0.000018718 -0.000287652 81 1 -0.000002916 -0.000071760 -0.000073964 82 1 -0.000093158 0.000072243 0.000100238 83 1 0.000140737 0.000119610 0.000067945 84 1 -0.000017398 -0.000102291 -0.000068295 85 6 -0.000127084 0.000240528 -0.000142549 86 6 0.000012925 0.000029679 0.000020808 87 1 -0.000038175 -0.000054374 0.000130808 88 1 0.000129949 0.000017574 0.000041562 89 6 0.000007163 -0.000087195 -0.000122109 90 6 0.000097609 0.000001260 0.000080832 91 6 0.000063370 0.000002962 -0.000033243 92 1 -0.000024923 -0.000009906 -0.000035797 93 1 0.000018444 0.000041541 0.000002271 94 6 -0.000131176 0.000035216 -0.000018157 95 6 0.000163104 -0.000180088 0.000108838 96 6 0.000102465 0.000108628 0.000286948 97 6 -0.000130478 -0.000202849 -0.000139730 98 15 -0.000359508 0.000527774 0.000004215 99 1 -0.000156345 0.000156917 0.000015574 100 1 0.000027549 -0.000109835 0.000002764 101 1 0.000073398 0.000125066 -0.000197416 102 1 0.000034500 0.000063450 -0.000129868 103 1 0.000084715 -0.000050479 0.000096465 104 1 -0.000123074 0.000062619 0.000056080 105 14 0.000460917 -0.001120336 0.000843571 106 6 0.000327482 0.000011325 -0.000019126 107 15 -0.000001034 0.000368433 0.000015565 108 6 0.000081133 -0.000130480 0.000084896 109 6 -0.000017916 -0.000051761 -0.000019914 110 6 -0.000084018 0.000111422 0.000379077 111 6 -0.000060534 0.000197857 0.000390316 112 6 0.000018128 0.000149229 -0.000024480 113 6 0.000090050 -0.000244680 -0.000192106 114 6 0.000029336 -0.000015805 -0.000154146 115 6 0.000101325 0.000168013 0.000176933 116 6 0.000008797 -0.000068420 -0.000069675 117 6 0.000097077 0.000079695 0.000047036 118 6 -0.000060348 -0.000000838 0.000023314 119 6 -0.000063376 0.000042521 0.000036717 120 1 -0.000010159 0.000017838 0.000028254 121 6 -0.000019192 -0.000022259 0.000040941 122 1 -0.000114848 0.000002944 -0.000080830 123 1 0.000081334 0.000094641 0.000002968 124 1 -0.000017583 -0.000075479 0.000123636 125 1 -0.000003019 -0.000035969 -0.000000563 126 1 -0.000000020 -0.000016559 0.000069772 127 1 0.000092726 0.000023277 -0.000123575 128 1 -0.000205137 -0.000009769 -0.000075315 129 6 -0.000104756 0.000027988 -0.000013543 130 6 0.000225280 -0.000109502 0.000146201 131 6 0.000065892 -0.000035029 0.000122773 132 6 -0.000232419 -0.000008983 -0.000038876 133 6 0.000025463 0.000083381 -0.000088356 134 6 0.000041703 -0.000103491 0.000198559 135 6 0.000167616 -0.000016387 0.000050186 136 6 -0.000233454 0.000089904 -0.000181433 137 6 -0.000215252 -0.000135454 0.000115678 138 1 -0.000007976 0.000034022 -0.000029489 139 6 0.000032493 0.000010575 -0.000002903 140 1 0.000298764 0.000043440 -0.000017101 141 1 -0.000122404 0.000013733 0.000066087 142 1 -0.000019911 -0.000146231 -0.000179690 143 1 0.000048365 -0.000021873 0.000010956 144 1 0.000004492 -0.000091327 -0.000264974 145 1 -0.000084386 -0.000051751 0.000093389 146 1 0.000136251 0.000134275 -0.000019790 147 1 -0.000048902 -0.000007348 -0.000045193 148 6 -0.000071162 -0.000007280 -0.000001105 149 1 0.000211992 -0.000236646 -0.000180230 150 1 0.000001556 0.000143765 -0.000009316 151 1 -0.000178621 -0.000111307 0.000027430 152 1 -0.000025446 -0.000027658 0.000040610 153 1 -0.000205491 -0.000097343 -0.000005472 154 1 0.000054860 0.000118784 0.000092199 155 1 0.000184551 -0.000057602 -0.000116204 156 1 0.000080151 0.000088684 0.000071439 157 1 -0.000022746 0.000101375 -0.000106333 158 1 0.000058809 -0.000084437 -0.000051741 159 6 0.000148297 0.000003216 -0.000203652 160 6 -0.000084259 -0.000247681 -0.000072257 161 1 -0.000111136 -0.000068608 -0.000032758 162 1 -0.000056728 0.000106490 0.000039942 163 1 0.000048516 -0.000067768 0.000086686 164 1 0.000138725 0.000021886 -0.000005453 165 1 -0.000016727 0.000038647 0.000124853 166 1 -0.000040957 0.000075011 -0.000082625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120336 RMS 0.000141926 Leave Link 716 at Wed May 11 14:47:03 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001173767 RMS 0.000142690 Search for a local minimum. Step number 9 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14269D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00230 0.00232 0.00241 0.00284 Eigenvalues --- 0.00335 0.00349 0.00425 0.00491 0.00524 Eigenvalues --- 0.00530 0.00532 0.00542 0.00558 0.00562 Eigenvalues --- 0.00570 0.00577 0.00578 0.00579 0.00579 Eigenvalues --- 0.00580 0.00583 0.00585 0.00591 0.00598 Eigenvalues --- 0.00599 0.00600 0.00607 0.00611 0.00619 Eigenvalues --- 0.00638 0.00659 0.00686 0.01069 0.01103 Eigenvalues --- 0.01159 0.01169 0.01228 0.01256 0.01258 Eigenvalues --- 0.01277 0.01297 0.01304 0.01308 0.01312 Eigenvalues --- 0.01316 0.01324 0.01324 0.01332 0.01346 Eigenvalues --- 0.01351 0.01360 0.01371 0.01384 0.01392 Eigenvalues --- 0.01414 0.01454 0.01462 0.01464 0.01464 Eigenvalues --- 0.01468 0.01469 0.01472 0.01473 0.01489 Eigenvalues --- 0.01531 0.01722 0.01742 0.01762 0.01765 Eigenvalues --- 0.01771 0.01793 0.01811 0.01884 0.01917 Eigenvalues --- 0.01935 0.01940 0.01943 0.01953 0.01956 Eigenvalues --- 0.01965 0.01987 0.02028 0.02029 0.02031 Eigenvalues --- 0.02031 0.02032 0.02032 0.02033 0.02035 Eigenvalues --- 0.02035 0.02035 0.02037 0.02041 0.02048 Eigenvalues --- 0.02049 0.02052 0.02054 0.02056 0.02060 Eigenvalues --- 0.02062 0.02064 0.02065 0.02065 0.02075 Eigenvalues --- 0.02078 0.02283 0.02676 0.03055 0.03580 Eigenvalues --- 0.04402 0.04600 0.05332 0.06513 0.06897 Eigenvalues --- 0.06930 0.06946 0.06953 0.06958 0.06998 Eigenvalues --- 0.07020 0.07032 0.07045 0.07047 0.07048 Eigenvalues --- 0.07061 0.07063 0.07064 0.07064 0.07066 Eigenvalues --- 0.07070 0.07072 0.07075 0.07085 0.07088 Eigenvalues --- 0.07098 0.07109 0.07111 0.07121 0.07122 Eigenvalues --- 0.07125 0.07136 0.07138 0.07143 0.07145 Eigenvalues --- 0.07145 0.07145 0.07152 0.07155 0.07160 Eigenvalues --- 0.07168 0.07180 0.07183 0.07184 0.07187 Eigenvalues --- 0.07205 0.07209 0.07215 0.07223 0.07245 Eigenvalues --- 0.07259 0.07316 0.07826 0.08409 0.09060 Eigenvalues --- 0.10045 0.10628 0.11699 0.12118 0.13365 Eigenvalues --- 0.14554 0.15173 0.15468 0.15790 0.15895 Eigenvalues --- 0.15964 0.15986 0.15990 0.15993 0.15996 Eigenvalues --- 0.15997 0.15997 0.15997 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16053 Eigenvalues --- 0.16085 0.16343 0.16842 0.19225 0.20145 Eigenvalues --- 0.20370 0.20760 0.21015 0.21280 0.21416 Eigenvalues --- 0.21611 0.21769 0.21844 0.22437 0.22751 Eigenvalues --- 0.23152 0.23430 0.23434 0.23436 0.23437 Eigenvalues --- 0.23440 0.23441 0.23452 0.23470 0.23473 Eigenvalues --- 0.23476 0.23477 0.23479 0.23480 0.23484 Eigenvalues --- 0.23653 0.23768 0.24413 0.24904 0.24946 Eigenvalues --- 0.24958 0.24970 0.24970 0.24974 0.24978 Eigenvalues --- 0.24979 0.24981 0.24981 0.24983 0.24983 Eigenvalues --- 0.24988 0.24989 0.24990 0.24991 0.24993 Eigenvalues --- 0.24993 0.24994 0.24994 0.24995 0.24995 Eigenvalues --- 0.24997 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25006 0.30518 Eigenvalues --- 0.30577 0.30591 0.30679 0.30760 0.30783 Eigenvalues --- 0.30804 0.30851 0.30907 0.30924 0.30932 Eigenvalues --- 0.30941 0.30944 0.30965 0.30996 0.31034 Eigenvalues --- 0.31048 0.31077 0.31090 0.31155 0.31164 Eigenvalues --- 0.31216 0.31266 0.31468 0.32842 0.33284 Eigenvalues --- 0.33301 0.33313 0.33328 0.33334 0.33342 Eigenvalues --- 0.33367 0.33399 0.33441 0.33486 0.33509 Eigenvalues --- 0.33511 0.33523 0.33558 0.33582 0.33584 Eigenvalues --- 0.33586 0.33596 0.33607 0.33621 0.33626 Eigenvalues --- 0.33630 0.33636 0.33644 0.33652 0.33653 Eigenvalues --- 0.33655 0.33667 0.33676 0.33682 0.33689 Eigenvalues --- 0.33701 0.33703 0.33707 0.33712 0.33715 Eigenvalues --- 0.33719 0.33725 0.33732 0.33736 0.33741 Eigenvalues --- 0.33743 0.33746 0.33749 0.33756 0.33761 Eigenvalues --- 0.33766 0.33773 0.33784 0.33786 0.33792 Eigenvalues --- 0.33794 0.33801 0.33815 0.33826 0.33832 Eigenvalues --- 0.33879 0.33895 0.33925 0.33939 0.33950 Eigenvalues --- 0.33953 0.33983 0.33993 0.34037 0.34082 Eigenvalues --- 0.34116 0.34141 0.34199 0.34310 0.34408 Eigenvalues --- 0.34442 0.34446 0.34453 0.34462 0.34469 Eigenvalues --- 0.34472 0.34473 0.34476 0.34480 0.34491 Eigenvalues --- 0.34522 0.34532 0.34536 0.34542 0.34552 Eigenvalues --- 0.34598 0.38615 0.38831 0.38892 0.38966 Eigenvalues --- 0.39137 0.39227 0.39265 0.39404 0.39707 Eigenvalues --- 0.39722 0.39759 0.39817 0.39926 0.40093 Eigenvalues --- 0.40413 0.40500 0.42383 0.42418 0.42480 Eigenvalues --- 0.42542 0.42563 0.42649 0.42817 0.42890 Eigenvalues --- 0.44038 0.44089 0.44098 0.44151 0.44214 Eigenvalues --- 0.44288 0.44394 0.44487 0.44538 0.44601 Eigenvalues --- 0.44638 0.44668 0.44672 0.44696 0.44718 Eigenvalues --- 0.45147 0.45199 0.45301 0.45342 0.45353 Eigenvalues --- 0.45413 0.45476 0.45495 0.45862 0.49951 Eigenvalues --- 0.62250 0.72232 RFO step: Lambda=-4.44226107D-04 EMin= 2.16968311D-03 Quartic linear search produced a step of 0.02146. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.06241662 RMS(Int)= 0.00034506 Iteration 2 RMS(Cart)= 0.00086476 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000837 ITry= 1 IFail=0 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61131 0.00008 -0.00001 -0.00281 -0.00283 4.60848 R2 3.52777 -0.00032 0.00000 -0.00201 -0.00201 3.52576 R3 3.53410 -0.00011 0.00000 -0.00209 -0.00209 3.53201 R4 4.33027 -0.00068 -0.00002 -0.01430 -0.01434 4.31593 R5 4.31158 -0.00011 0.00000 -0.00265 -0.00266 4.30892 R6 3.52425 -0.00021 0.00000 -0.00284 -0.00284 3.52141 R7 3.51910 -0.00023 0.00000 -0.00230 -0.00231 3.51680 R8 4.75629 -0.00045 -0.00001 -0.00987 -0.00986 4.74643 R9 2.68539 -0.00026 0.00000 -0.00107 -0.00108 2.68431 R10 2.67746 0.00026 0.00000 0.00068 0.00068 2.67814 R11 2.65071 -0.00002 0.00000 -0.00084 -0.00084 2.64987 R12 2.85586 0.00022 0.00000 0.00104 0.00104 2.85690 R13 2.06039 -0.00002 0.00000 -0.00039 -0.00039 2.05999 R14 2.63592 -0.00003 0.00000 -0.00107 -0.00107 2.63485 R15 2.64038 0.00006 0.00000 -0.00083 -0.00083 2.63954 R16 2.85511 0.00010 0.00000 0.00022 0.00022 2.85533 R17 2.06027 -0.00002 0.00000 -0.00045 -0.00045 2.05983 R18 2.64236 0.00011 0.00000 -0.00045 -0.00046 2.64190 R19 2.83934 0.00001 0.00000 -0.00061 -0.00062 2.83872 R20 2.07284 -0.00005 0.00000 -0.00069 -0.00069 2.07215 R21 2.06967 -0.00017 0.00000 -0.00101 -0.00102 2.06865 R22 2.06692 -0.00013 0.00000 -0.00098 -0.00098 2.06593 R23 2.08059 -0.00015 0.00000 -0.00114 -0.00114 2.07945 R24 2.07413 -0.00012 0.00000 -0.00100 -0.00100 2.07312 R25 2.07513 -0.00013 0.00000 -0.00103 -0.00104 2.07410 R26 2.06430 -0.00021 0.00000 -0.00145 -0.00145 2.06285 R27 2.07049 -0.00014 0.00000 -0.00109 -0.00109 2.06940 R28 2.07559 -0.00019 0.00000 -0.00145 -0.00145 2.07414 R29 2.66584 0.00014 0.00000 0.00007 0.00007 2.66591 R30 2.69195 0.00051 0.00000 0.00187 0.00187 2.69382 R31 2.65279 -0.00001 0.00000 -0.00092 -0.00092 2.65187 R32 2.84893 0.00012 0.00000 0.00135 0.00135 2.85028 R33 2.06139 -0.00002 0.00000 -0.00041 -0.00042 2.06098 R34 2.63251 -0.00014 0.00000 -0.00138 -0.00138 2.63113 R35 2.64699 -0.00002 0.00000 -0.00083 -0.00083 2.64616 R36 2.85592 0.00010 0.00000 0.00018 0.00018 2.85610 R37 2.06123 -0.00002 0.00000 -0.00044 -0.00044 2.06079 R38 2.64033 -0.00001 0.00000 -0.00080 -0.00080 2.63954 R39 2.85993 0.00020 0.00000 0.00073 0.00073 2.86066 R40 2.06156 -0.00021 0.00000 -0.00119 -0.00119 2.06037 R41 2.07258 -0.00014 0.00000 -0.00101 -0.00101 2.07157 R42 2.07431 -0.00009 0.00000 -0.00062 -0.00062 2.07369 R43 2.07893 -0.00014 0.00000 -0.00110 -0.00110 2.07783 R44 2.07759 -0.00014 0.00000 -0.00111 -0.00111 2.07648 R45 2.07329 -0.00012 0.00000 -0.00098 -0.00099 2.07230 R46 2.07413 -0.00016 0.00000 -0.00116 -0.00116 2.07297 R47 2.07241 -0.00014 0.00000 -0.00107 -0.00107 2.07134 R48 2.08014 -0.00018 0.00000 -0.00172 -0.00172 2.07841 R49 2.66686 0.00001 0.00000 -0.00076 -0.00077 2.66610 R50 2.69410 0.00021 0.00000 0.00013 0.00013 2.69423 R51 2.65138 -0.00001 0.00000 -0.00088 -0.00089 2.65049 R52 2.84623 -0.00004 0.00000 -0.00041 -0.00041 2.84581 R53 2.06251 -0.00002 0.00000 -0.00041 -0.00041 2.06210 R54 2.63382 -0.00005 0.00000 -0.00101 -0.00101 2.63281 R55 2.64622 -0.00002 0.00000 -0.00085 -0.00085 2.64537 R56 2.85634 0.00010 0.00000 0.00023 0.00023 2.85657 R57 2.06182 -0.00002 0.00000 -0.00044 -0.00044 2.06138 R58 2.64191 0.00001 0.00000 -0.00073 -0.00074 2.64117 R59 2.86243 0.00021 0.00000 0.00088 0.00088 2.86332 R60 2.07642 -0.00015 0.00000 -0.00121 -0.00121 2.07521 R61 2.07597 -0.00013 0.00000 -0.00108 -0.00108 2.07489 R62 2.06376 -0.00017 0.00000 -0.00125 -0.00125 2.06251 R63 2.08066 -0.00014 0.00000 -0.00113 -0.00113 2.07952 R64 2.07636 -0.00013 0.00000 -0.00108 -0.00108 2.07528 R65 2.07417 -0.00013 0.00000 -0.00102 -0.00102 2.07314 R66 2.07598 -0.00015 0.00000 -0.00116 -0.00116 2.07482 R67 2.07351 -0.00012 0.00000 -0.00102 -0.00102 2.07249 R68 2.07766 -0.00014 0.00000 -0.00110 -0.00110 2.07656 R69 2.68950 0.00028 0.00000 0.00074 0.00074 2.69023 R70 2.68574 0.00003 0.00000 -0.00033 -0.00033 2.68541 R71 2.64718 0.00005 0.00000 -0.00059 -0.00059 2.64659 R72 2.86258 0.00015 0.00000 0.00057 0.00057 2.86316 R73 2.06134 -0.00003 0.00000 -0.00046 -0.00046 2.06088 R74 2.63987 0.00000 0.00000 -0.00090 -0.00090 2.63897 R75 2.63997 -0.00006 0.00000 -0.00116 -0.00117 2.63880 R76 2.85616 0.00010 0.00000 0.00024 0.00024 2.85640 R77 2.06161 -0.00002 0.00000 -0.00042 -0.00042 2.06119 R78 2.64694 0.00001 0.00000 -0.00076 -0.00076 2.64618 R79 2.85274 0.00026 0.00000 0.00122 0.00123 2.85397 R80 2.07635 -0.00017 0.00000 -0.00127 -0.00128 2.07507 R81 2.07472 -0.00011 0.00000 -0.00095 -0.00095 2.07376 R82 2.07562 -0.00012 0.00000 -0.00098 -0.00099 2.07463 R83 2.07511 -0.00013 0.00000 -0.00103 -0.00103 2.07408 R84 2.08158 -0.00014 0.00000 -0.00112 -0.00113 2.08045 R85 2.07513 -0.00013 0.00000 -0.00104 -0.00104 2.07409 R86 2.07283 -0.00008 0.00000 -0.00086 -0.00086 2.07197 R87 2.06984 -0.00015 0.00000 -0.00099 -0.00099 2.06885 R88 2.06783 -0.00014 0.00000 -0.00105 -0.00105 2.06678 R89 2.07473 -0.00012 0.00000 -0.00102 -0.00102 2.07371 R90 2.85600 0.00012 0.00000 0.00031 0.00031 2.85631 R91 2.08103 -0.00014 0.00000 -0.00113 -0.00113 2.07990 R92 2.07568 -0.00013 0.00000 -0.00107 -0.00108 2.07460 R93 2.63591 -0.00012 0.00000 -0.00136 -0.00136 2.63455 R94 2.63974 -0.00009 0.00000 -0.00124 -0.00125 2.63849 R95 2.65227 0.00007 0.00000 -0.00053 -0.00054 2.65174 R96 2.06148 -0.00003 0.00000 -0.00048 -0.00048 2.06100 R97 2.06135 -0.00002 0.00000 -0.00042 -0.00042 2.06093 R98 2.64339 0.00001 0.00000 -0.00078 -0.00079 2.64260 R99 2.68669 0.00036 0.00000 0.00094 0.00094 2.68763 R100 2.85693 0.00016 0.00000 0.00039 0.00038 2.85732 R101 2.69862 0.00030 0.00000 0.00074 0.00074 2.69936 R102 2.86371 0.00020 0.00000 0.00079 0.00079 2.86450 R103 3.51124 0.00005 0.00000 0.00001 0.00001 3.51125 R104 2.07621 -0.00018 0.00000 -0.00137 -0.00137 2.07484 R105 2.07425 -0.00011 0.00000 -0.00093 -0.00093 2.07332 R106 2.07025 -0.00024 0.00000 -0.00156 -0.00157 2.06869 R107 2.07525 -0.00014 0.00000 -0.00117 -0.00117 2.07408 R108 2.07361 -0.00013 0.00000 -0.00107 -0.00107 2.07254 R109 2.07816 -0.00014 0.00000 -0.00111 -0.00111 2.07705 R110 4.33684 0.00001 -0.00001 -0.00370 -0.00371 4.33313 R111 3.50687 -0.00025 0.00000 -0.00208 -0.00209 3.50479 R112 4.38380 -0.00052 0.00000 -0.00476 -0.00475 4.37905 R113 2.69035 0.00027 0.00000 0.00037 0.00037 2.69072 R114 2.68281 0.00006 0.00000 -0.00045 -0.00045 2.68236 R115 3.50806 0.00008 0.00000 0.00077 0.00077 3.50883 R116 3.55481 0.00013 0.00000 0.00170 0.00170 3.55651 R117 2.64150 -0.00001 0.00000 -0.00087 -0.00087 2.64064 R118 2.85196 0.00024 0.00000 0.00051 0.00051 2.85247 R119 2.65126 0.00002 0.00000 -0.00071 -0.00071 2.65054 R120 2.85067 0.00016 0.00000 0.00076 0.00076 2.85143 R121 2.69322 0.00057 0.00000 0.00235 0.00235 2.69557 R122 2.68538 0.00024 0.00000 0.00048 0.00048 2.68586 R123 2.68677 0.00034 0.00000 0.00120 0.00120 2.68797 R124 2.69337 0.00031 0.00000 0.00109 0.00109 2.69446 R125 2.06150 -0.00002 0.00000 -0.00041 -0.00041 2.06109 R126 2.64309 -0.00003 0.00000 -0.00096 -0.00096 2.64213 R127 2.06991 -0.00014 0.00000 -0.00099 -0.00099 2.06892 R128 2.07337 -0.00012 0.00000 -0.00099 -0.00099 2.07238 R129 2.07381 -0.00014 0.00000 -0.00120 -0.00120 2.07261 R130 2.63657 -0.00002 0.00000 -0.00089 -0.00089 2.63567 R131 2.06127 -0.00002 0.00000 -0.00043 -0.00043 2.06084 R132 2.07292 -0.00006 0.00000 -0.00069 -0.00069 2.07223 R133 2.07291 -0.00014 0.00000 -0.00107 -0.00107 2.07183 R134 2.06596 -0.00021 0.00000 -0.00113 -0.00113 2.06483 R135 2.64139 0.00005 0.00000 -0.00057 -0.00057 2.64082 R136 2.85809 0.00023 0.00000 0.00089 0.00090 2.85899 R137 2.65164 0.00000 0.00000 -0.00085 -0.00085 2.65078 R138 2.85797 0.00014 0.00000 0.00032 0.00032 2.85829 R139 2.65172 0.00007 0.00000 -0.00052 -0.00052 2.65120 R140 2.85121 0.00004 0.00000 -0.00012 -0.00012 2.85109 R141 2.64510 0.00001 0.00000 -0.00083 -0.00083 2.64427 R142 2.85234 0.00022 0.00000 0.00061 0.00061 2.85295 R143 2.85595 0.00010 0.00000 0.00025 0.00025 2.85619 R144 2.05940 -0.00003 0.00000 -0.00045 -0.00045 2.05895 R145 2.63654 -0.00013 0.00000 -0.00151 -0.00151 2.63503 R146 2.07282 -0.00023 0.00000 -0.00171 -0.00171 2.07111 R147 2.06951 -0.00013 0.00000 -0.00099 -0.00100 2.06852 R148 2.07431 -0.00022 0.00000 -0.00165 -0.00166 2.07266 R149 2.63528 -0.00016 0.00000 -0.00167 -0.00168 2.63360 R150 2.06052 -0.00003 0.00000 -0.00049 -0.00049 2.06003 R151 2.07081 -0.00025 0.00000 -0.00152 -0.00152 2.06930 R152 2.07358 -0.00011 0.00000 -0.00092 -0.00092 2.07267 R153 2.06843 -0.00019 0.00000 -0.00157 -0.00158 2.06686 R154 2.06017 -0.00003 0.00000 -0.00049 -0.00050 2.05968 R155 2.63449 -0.00011 0.00000 -0.00146 -0.00146 2.63303 R156 2.06577 -0.00036 0.00000 -0.00191 -0.00191 2.06386 R157 2.07316 -0.00013 0.00000 -0.00102 -0.00102 2.07214 R158 2.07222 -0.00020 0.00000 -0.00157 -0.00157 2.07065 R159 2.63575 -0.00016 0.00000 -0.00169 -0.00170 2.63405 R160 2.06036 -0.00002 0.00000 -0.00043 -0.00044 2.05992 R161 2.06993 -0.00020 0.00000 -0.00161 -0.00161 2.06832 R162 2.07262 -0.00014 0.00000 -0.00112 -0.00113 2.07149 R163 2.07405 -0.00018 0.00000 -0.00145 -0.00145 2.07260 R164 2.07759 -0.00014 0.00000 -0.00108 -0.00109 2.07650 R165 2.07976 -0.00014 0.00000 -0.00113 -0.00113 2.07863 R166 2.07365 -0.00012 0.00000 -0.00097 -0.00097 2.07268 R167 2.85309 0.00010 0.00000 0.00020 0.00020 2.85329 R168 2.85430 0.00011 0.00000 0.00025 0.00025 2.85454 R169 2.08137 -0.00013 0.00000 -0.00108 -0.00108 2.08029 R170 2.07514 -0.00013 0.00000 -0.00104 -0.00104 2.07410 R171 2.07395 -0.00012 0.00000 -0.00097 -0.00097 2.07298 R172 2.08045 -0.00014 0.00000 -0.00112 -0.00112 2.07933 R173 2.07558 -0.00013 0.00000 -0.00105 -0.00105 2.07453 R174 2.07380 -0.00012 0.00000 -0.00097 -0.00098 2.07283 A1 2.39582 0.00024 0.00001 0.01134 0.01133 2.40714 A2 1.64886 0.00022 0.00001 0.00558 0.00555 1.65441 A3 1.57079 -0.00015 0.00000 -0.00338 -0.00336 1.56743 A4 1.79967 -0.00023 0.00001 0.00180 0.00164 1.80131 A5 1.76909 0.00006 0.00000 -0.00356 -0.00354 1.76555 A6 2.41010 -0.00005 -0.00002 -0.01092 -0.01095 2.39915 A7 2.47070 0.00043 0.00000 0.00207 0.00207 2.47278 A8 1.69328 -0.00023 0.00000 -0.00240 -0.00240 1.69088 A9 1.83841 -0.00004 0.00000 0.00099 0.00100 1.83940 A10 2.00429 0.00036 0.00001 0.01192 0.01193 2.01622 A11 1.42048 0.00000 0.00000 0.00058 0.00055 1.42102 A12 2.12427 0.00016 0.00000 0.00182 0.00177 2.12605 A13 2.08186 -0.00117 -0.00001 -0.00656 -0.00656 2.07529 A14 2.11764 0.00115 0.00001 0.00728 0.00729 2.12493 A15 2.08166 0.00003 0.00000 -0.00065 -0.00066 2.08100 A16 2.07227 0.00015 0.00000 0.00099 0.00098 2.07326 A17 2.16998 -0.00056 0.00000 -0.00220 -0.00220 2.16778 A18 2.04085 0.00041 0.00000 0.00123 0.00124 2.04208 A19 2.06221 0.00005 0.00000 0.00042 0.00042 2.06263 A20 2.14108 -0.00003 0.00000 0.00008 0.00008 2.14115 A21 2.07979 -0.00002 0.00000 -0.00049 -0.00049 2.07930 A22 2.05388 -0.00008 0.00000 -0.00086 -0.00087 2.05302 A23 2.11536 0.00003 0.00000 0.00037 0.00037 2.11573 A24 2.11356 0.00005 0.00000 0.00052 0.00052 2.11408 A25 2.08614 -0.00011 0.00000 -0.00107 -0.00107 2.08507 A26 2.13056 0.00015 0.00000 0.00141 0.00141 2.13197 A27 2.06647 -0.00004 0.00000 -0.00034 -0.00034 2.06613 A28 2.08688 -0.00022 0.00000 -0.00092 -0.00093 2.08595 A29 2.12906 0.00044 0.00000 0.00348 0.00349 2.13255 A30 2.06724 -0.00022 0.00000 -0.00256 -0.00256 2.06468 A31 1.94535 -0.00007 0.00000 -0.00085 -0.00085 1.94450 A32 1.91978 0.00014 0.00000 0.00135 0.00135 1.92113 A33 1.95313 0.00003 0.00000 0.00050 0.00050 1.95363 A34 1.89429 -0.00004 0.00000 -0.00061 -0.00061 1.89367 A35 1.87415 -0.00007 0.00000 -0.00116 -0.00116 1.87299 A36 1.87457 0.00001 0.00000 0.00074 0.00074 1.87531 A37 1.93300 -0.00003 0.00000 -0.00044 -0.00044 1.93256 A38 1.94105 0.00000 0.00000 -0.00005 -0.00005 1.94099 A39 1.94034 0.00000 0.00000 -0.00014 -0.00014 1.94021 A40 1.87777 0.00002 0.00000 0.00035 0.00035 1.87812 A41 1.87359 0.00002 0.00000 0.00035 0.00035 1.87393 A42 1.89556 0.00000 0.00000 -0.00003 -0.00003 1.89552 A43 1.93161 0.00000 0.00000 0.00053 0.00053 1.93213 A44 1.94405 0.00004 0.00000 0.00036 0.00036 1.94441 A45 1.93610 -0.00002 0.00000 -0.00100 -0.00100 1.93510 A46 1.89185 -0.00001 0.00000 0.00022 0.00022 1.89207 A47 1.86979 -0.00001 0.00000 -0.00019 -0.00019 1.86959 A48 1.88804 0.00000 0.00000 0.00007 0.00007 1.88811 A49 2.16913 -0.00028 -0.00001 -0.00494 -0.00495 2.16418 A50 2.02502 0.00043 0.00001 0.00579 0.00579 2.03081 A51 2.08699 -0.00015 0.00000 -0.00043 -0.00045 2.08654 A52 2.07874 0.00005 0.00000 0.00025 0.00024 2.07898 A53 2.16455 0.00013 0.00000 0.00100 0.00100 2.16555 A54 2.03966 -0.00018 0.00000 -0.00116 -0.00116 2.03850 A55 2.06623 -0.00003 0.00000 0.00002 0.00002 2.06625 A56 2.13448 0.00011 0.00000 0.00059 0.00059 2.13507 A57 2.08248 -0.00008 0.00000 -0.00061 -0.00061 2.08187 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-0.01123 0.00003 -0.00001 -0.00172 -0.00173 -0.01296 D294 3.13122 0.00004 -0.00001 -0.00239 -0.00240 3.12882 D295 1.16077 0.00000 0.00000 -0.00110 -0.00110 1.15968 D296 -3.03159 0.00000 0.00000 -0.00159 -0.00159 -3.03318 D297 -0.91289 0.00000 0.00000 -0.00102 -0.00102 -0.91391 D298 -1.96368 -0.00003 0.00000 -0.00201 -0.00201 -1.96568 D299 0.12715 -0.00002 0.00000 -0.00250 -0.00250 0.12464 D300 2.24585 -0.00002 0.00000 -0.00193 -0.00193 2.24392 D301 -0.00411 0.00001 0.00001 0.00488 0.00488 0.00077 D302 3.13023 0.00001 0.00000 0.00280 0.00280 3.13303 D303 -3.13561 -0.00001 0.00001 0.00537 0.00538 -3.13024 D304 -0.00128 -0.00002 0.00001 0.00330 0.00330 0.00202 D305 1.30603 0.00000 0.00000 0.00389 0.00390 1.30993 D306 -2.87267 -0.00001 0.00000 0.00348 0.00349 -2.86918 D307 -0.77966 0.00002 0.00000 0.00435 0.00435 -0.77531 D308 -1.84610 0.00003 0.00000 0.00337 0.00337 -1.84272 D309 0.25838 0.00002 0.00000 0.00296 0.00296 0.26135 D310 2.35139 0.00005 0.00000 0.00383 0.00383 2.35522 D311 3.12398 0.00000 0.00000 0.00245 0.00245 3.12643 D312 -0.02551 -0.00005 0.00000 -0.00090 -0.00091 -0.02642 D313 -0.00651 0.00002 0.00000 -0.00124 -0.00124 -0.00775 D314 3.12718 -0.00003 0.00000 -0.00459 -0.00460 3.12258 D315 3.12968 -0.00001 0.00000 -0.00254 -0.00253 3.12715 D316 -0.03976 -0.00010 0.00000 -0.00641 -0.00640 -0.04616 D317 -0.02403 -0.00002 0.00000 0.00153 0.00153 -0.02250 D318 3.08972 -0.00012 0.00001 -0.00234 -0.00233 3.08738 D319 3.11090 -0.00007 -0.00001 -0.00666 -0.00668 3.10421 D320 -0.06805 -0.00015 0.00000 -0.00925 -0.00927 -0.07732 D321 -0.02907 0.00000 0.00001 0.00547 0.00547 -0.02360 D322 3.07518 -0.00008 0.00001 0.00287 0.00288 3.07805 D323 3.14036 0.00005 0.00000 0.00503 0.00501 -3.13782 D324 -0.05365 0.00001 0.00000 0.00324 0.00321 -0.05044 D325 -0.00278 -0.00001 -0.00001 -0.00651 -0.00651 -0.00929 D326 3.08639 -0.00005 -0.00001 -0.00830 -0.00830 3.07809 D327 0.01096 -0.00001 -0.00001 -0.00323 -0.00323 0.00773 D328 -3.12353 -0.00002 0.00000 -0.00103 -0.00103 -3.12456 D329 -3.12977 0.00000 -0.00001 -0.00390 -0.00391 -3.13368 D330 0.01893 -0.00001 0.00000 -0.00171 -0.00171 0.01722 D331 -0.01211 0.00000 0.00001 0.00243 0.00243 -0.00968 D332 3.12234 0.00001 0.00000 0.00022 0.00022 3.12255 D333 3.13679 0.00000 0.00001 0.00451 0.00452 3.14130 D334 -0.01195 0.00001 0.00000 0.00230 0.00230 -0.00965 D335 3.13908 -0.00001 0.00000 0.00051 0.00051 3.13959 D336 0.03397 -0.00001 0.00000 -0.00044 -0.00044 0.03353 D337 0.00486 0.00003 0.00000 0.00359 0.00359 0.00845 D338 -3.10025 0.00003 0.00000 0.00264 0.00263 -3.09762 D339 1.17496 0.00014 0.00002 0.02044 0.02046 1.19543 D340 -2.99617 0.00006 0.00002 0.01789 0.01791 -2.97827 D341 -0.92824 0.00005 0.00001 0.01767 0.01768 -0.91055 D342 -1.97435 0.00010 0.00002 0.01718 0.01720 -1.95715 D343 0.13769 0.00002 0.00002 0.01463 0.01465 0.15234 D344 2.20563 0.00001 0.00002 0.01441 0.01442 2.22006 D345 0.02974 0.00003 0.00000 -0.00010 -0.00010 0.02965 D346 -3.13405 -0.00001 0.00000 -0.00138 -0.00138 -3.13543 D347 -3.08629 0.00011 0.00000 0.00341 0.00340 -3.08289 D348 0.03311 0.00007 0.00000 0.00213 0.00212 0.03523 D349 1.26419 0.00012 0.00002 0.01713 0.01714 1.28134 D350 -2.92657 0.00009 0.00001 0.01578 0.01579 -2.91078 D351 -0.83295 0.00007 0.00001 0.01573 0.01574 -0.81721 D352 -1.90465 0.00003 0.00002 0.01339 0.01341 -1.89124 D353 0.18777 0.00000 0.00002 0.01204 0.01205 0.19983 D354 2.28139 -0.00002 0.00002 0.01199 0.01201 2.29340 D355 -3.13060 0.00000 0.00000 -0.00135 -0.00135 -3.13196 D356 0.03441 0.00002 0.00000 -0.00103 -0.00103 0.03337 D357 0.04538 0.00005 0.00000 0.00090 0.00089 0.04627 D358 -3.07279 0.00008 0.00000 0.00122 0.00121 -3.07159 D359 1.01743 -0.00002 -0.00001 -0.00803 -0.00804 1.00939 D360 3.11284 0.00000 -0.00001 -0.00795 -0.00796 3.10488 D361 -1.07569 -0.00002 -0.00001 -0.00857 -0.00858 -1.08427 D362 -2.16051 -0.00009 -0.00001 -0.01049 -0.01049 -2.17100 D363 -0.06510 -0.00006 -0.00001 -0.01041 -0.01041 -0.07551 D364 2.02955 -0.00009 -0.00001 -0.01103 -0.01103 2.01852 D365 0.03215 0.00002 0.00000 0.00326 0.00326 0.03541 D366 -3.14132 -0.00001 0.00000 0.00080 0.00080 -3.14052 D367 -3.06068 0.00004 0.00001 0.00477 0.00477 -3.05591 D368 0.04904 0.00001 0.00000 0.00232 0.00231 0.05135 D369 1.19835 0.00009 0.00002 0.01977 0.01979 1.21814 D370 -2.97981 0.00006 0.00002 0.01857 0.01859 -2.96122 D371 -0.90884 0.00011 0.00002 0.01953 0.01955 -0.88929 D372 -1.99426 0.00007 0.00002 0.01812 0.01814 -1.97612 D373 0.11076 0.00003 0.00002 0.01693 0.01694 0.12770 D374 2.18173 0.00008 0.00002 0.01788 0.01790 2.19963 D375 -0.89689 0.00000 0.00000 -0.00208 -0.00208 -0.89897 D376 1.18128 0.00000 0.00000 -0.00229 -0.00229 1.17899 D377 -3.00419 0.00000 0.00000 -0.00211 -0.00212 -3.00631 D378 2.25208 -0.00001 0.00000 0.00021 0.00021 2.25229 D379 -1.95293 -0.00001 0.00000 0.00000 0.00000 -1.95293 D380 0.14478 -0.00001 0.00000 0.00017 0.00017 0.14495 D381 -0.02890 0.00001 0.00000 0.00181 0.00181 -0.02709 D382 3.07629 0.00003 0.00000 0.00337 0.00337 3.07967 D383 -3.13363 0.00000 0.00000 0.00083 0.00083 -3.13281 D384 -0.02844 0.00002 0.00000 0.00239 0.00239 -0.02605 D385 -0.00364 -0.00002 0.00000 -0.00154 -0.00155 -0.00518 D386 -3.10867 -0.00004 0.00000 -0.00312 -0.00312 -3.11179 D387 -3.12286 0.00002 0.00000 -0.00027 -0.00027 -3.12313 D388 0.05529 0.00000 0.00000 -0.00184 -0.00185 0.05345 D389 -0.00617 -0.00002 0.00000 -0.00232 -0.00232 -0.00850 D390 -3.12456 -0.00003 0.00000 -0.00227 -0.00227 -3.12683 D391 -3.12415 0.00001 0.00000 -0.00201 -0.00202 -3.12618 D392 0.04065 -0.00001 0.00000 -0.00196 -0.00197 0.03868 D393 -0.02766 -0.00001 0.00000 0.00118 0.00119 -0.02648 D394 3.09080 0.00001 0.00000 0.00114 0.00114 3.09194 D395 -3.13706 0.00002 0.00000 0.00365 0.00365 -3.13340 D396 -0.01859 0.00004 0.00000 0.00360 0.00360 -0.01499 D397 -1.43340 -0.00001 0.00000 -0.00161 -0.00161 -1.43501 D398 0.64579 -0.00001 0.00000 -0.00156 -0.00156 0.64422 D399 2.76390 -0.00001 0.00000 -0.00167 -0.00167 2.76223 D400 1.67044 0.00001 0.00000 -0.00002 -0.00002 1.67042 D401 -2.53356 0.00001 0.00000 0.00002 0.00002 -2.53354 D402 -0.41545 0.00001 0.00000 -0.00008 -0.00008 -0.41553 D403 1.74165 0.00001 0.00000 -0.00087 -0.00088 1.74077 D404 -2.46228 0.00001 0.00000 -0.00087 -0.00087 -2.46315 D405 -0.34838 0.00000 0.00000 -0.00102 -0.00102 -0.34940 D406 -1.37586 -0.00001 0.00000 -0.00080 -0.00080 -1.37666 D407 0.70339 -0.00001 0.00000 -0.00079 -0.00079 0.70260 D408 2.81729 -0.00001 0.00000 -0.00094 -0.00094 2.81635 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.265753 0.001800 NO RMS Displacement 0.062438 0.001200 NO Predicted change in Energy=-2.257599D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 14:47:35 2016, MaxMem= 2147483648 cpu: 113.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.35D-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 15 0 -0.515377 0.165129 1.684811 2 15 0 3.415342 0.735340 1.281879 3 14 0 1.681534 -0.738025 1.132402 4 6 0 -1.224518 1.714741 2.444319 5 6 0 -2.544649 1.680817 2.967627 6 6 0 -3.103543 2.865720 3.467575 7 1 0 -4.120901 2.830536 3.857528 8 6 0 -2.418222 4.079977 3.467379 9 6 0 -1.120449 4.091239 2.950976 10 1 0 -0.556988 5.024216 2.937072 11 6 0 -0.513301 2.940562 2.439295 12 6 0 -3.410452 0.442214 3.010068 13 1 0 -3.112904 -0.226398 3.826651 14 1 0 -4.459007 0.721539 3.154433 15 1 0 -3.348853 -0.131128 2.081268 16 6 0 -3.068816 5.346623 3.972734 17 1 0 -3.506522 5.918369 3.140634 18 1 0 -3.875228 5.122888 4.682074 19 1 0 -2.337083 5.997482 4.468315 20 6 0 0.884432 3.052495 1.900428 21 1 0 0.944905 2.633171 0.894382 22 1 0 1.215128 4.095691 1.860704 23 1 0 1.591007 2.492861 2.526737 24 6 0 -0.911230 -1.151017 2.951475 25 6 0 -1.762982 -2.249022 2.708388 26 6 0 -1.925745 -3.221212 3.707203 27 1 0 -2.581240 -4.068819 3.503871 28 6 0 -1.280234 -3.139448 4.938149 29 6 0 -0.442551 -2.040383 5.164297 30 1 0 0.077727 -1.953783 6.118788 31 6 0 -0.236900 -1.047944 4.203167 32 6 0 -2.546599 -2.444956 1.434599 33 1 0 -2.155300 -1.858373 0.602995 34 1 0 -2.538409 -3.500383 1.138418 35 1 0 -3.594055 -2.149152 1.574285 36 6 0 -1.459624 -4.203670 5.996227 37 1 0 -0.514470 -4.733011 6.184558 38 1 0 -1.778431 -3.761592 6.950348 39 1 0 -2.209437 -4.943396 5.691024 40 6 0 0.704532 0.086511 4.547103 41 1 0 0.184663 1.052302 4.565125 42 1 0 1.156655 -0.081727 5.531343 43 1 0 1.519551 0.173836 3.813764 44 6 0 3.969757 2.407196 0.673628 45 6 0 3.381281 3.157457 -0.366212 46 6 0 3.852260 4.449291 -0.642941 47 1 0 3.383900 5.012552 -1.451725 48 6 0 4.907419 5.023106 0.063066 49 6 0 5.502463 4.259716 1.074396 50 1 0 6.338481 4.678578 1.636132 51 6 0 5.055393 2.976554 1.401579 52 6 0 2.292241 2.627361 -1.261113 53 1 0 1.432839 3.310856 -1.275297 54 1 0 2.659569 2.534921 -2.291696 55 1 0 1.934890 1.644562 -0.948644 56 6 0 5.386822 6.425383 -0.234973 57 1 0 5.011228 7.137439 0.515272 58 1 0 6.483384 6.482156 -0.216241 59 1 0 5.038432 6.762718 -1.219030 60 6 0 5.762242 2.243268 2.523404 61 1 0 6.235404 1.318953 2.166686 62 1 0 6.535959 2.880816 2.968017 63 1 0 5.052805 1.948522 3.309108 64 6 0 4.757594 -0.447064 0.768422 65 6 0 5.183355 -1.426954 1.709277 66 6 0 6.151476 -2.366845 1.334066 67 1 0 6.462273 -3.115112 2.064029 68 6 0 6.739896 -2.365022 0.067606 69 6 0 6.348775 -1.367418 -0.827785 70 1 0 6.808094 -1.331089 -1.816424 71 6 0 5.374795 -0.412471 -0.511134 72 6 0 4.649587 -1.492860 3.125727 73 1 0 3.604658 -1.829771 3.145688 74 1 0 5.250982 -2.186309 3.727152 75 1 0 4.666764 -0.500852 3.595723 76 6 0 7.751722 -3.416410 -0.326792 77 1 0 8.315194 -3.772560 0.545149 78 1 0 7.255091 -4.290170 -0.776175 79 1 0 8.463439 -3.026311 -1.065654 80 6 0 5.030973 0.610596 -1.567540 81 1 0 5.419347 1.601445 -1.303804 82 1 0 5.455510 0.314007 -2.532093 83 1 0 3.948439 0.706082 -1.690685 84 1 0 -5.259979 6.331517 -3.398590 85 6 0 -5.367865 5.443710 -4.034483 86 6 0 -4.770932 4.222854 -3.372819 87 1 0 -4.867105 5.657961 -4.990901 88 1 0 -6.434358 5.296942 -4.249618 89 6 0 -3.778015 4.337087 -2.400860 90 6 0 -5.181775 2.935662 -3.724667 91 6 0 -3.190685 3.226034 -1.776615 92 1 0 -3.454705 5.332548 -2.094241 93 1 0 -5.962624 2.812022 -4.475926 94 6 0 -4.620069 1.790842 -3.150722 95 6 0 -3.604161 1.918818 -2.154733 96 6 0 -2.166186 3.533140 -0.707822 97 6 0 -5.142454 0.448671 -3.623394 98 15 0 -2.951150 0.288109 -1.549085 99 1 0 -1.141466 3.368827 -1.066238 100 1 0 -2.249347 4.581126 -0.393887 101 1 0 -2.282625 2.909855 0.184552 102 1 0 -5.680072 -0.080092 -2.825896 103 1 0 -5.825475 0.582696 -4.470953 104 1 0 -4.318220 -0.208711 -3.934146 105 14 0 -0.910820 0.539144 -0.533276 106 6 0 -4.346555 -0.474413 -0.594545 107 15 0 0.525219 -1.205251 -1.047804 108 6 0 -4.590860 -1.862743 -0.795164 109 6 0 -5.211715 0.252591 0.264394 110 6 0 1.701966 -0.878716 -2.446487 111 6 0 -0.079475 -2.955386 -1.384536 112 6 0 -5.658178 -2.480498 -0.138019 113 6 0 -3.719567 -2.714588 -1.686050 114 6 0 -6.269655 -0.416228 0.897443 115 6 0 -5.050584 1.724790 0.553321 116 6 0 2.859868 -1.709301 -2.510532 117 6 0 1.516104 0.121091 -3.439423 118 6 0 0.060177 -4.023534 -0.455655 119 6 0 -0.724902 -3.218196 -2.628479 120 1 0 -5.825513 -3.545411 -0.303984 121 6 0 -6.510958 -1.778296 0.719020 122 1 0 -2.709143 -2.817779 -1.277350 123 1 0 -4.139321 -3.722224 -1.791551 124 1 0 -3.609021 -2.268750 -2.682004 125 1 0 -6.920886 0.154052 1.560749 126 1 0 -5.377827 2.340722 -0.292860 127 1 0 -5.639557 2.006361 1.434145 128 1 0 -4.005998 1.979154 0.748386 129 6 0 3.776250 -1.527247 -3.549765 130 6 0 3.181873 -2.790208 -1.502140 131 6 0 2.491971 0.276542 -4.435004 132 6 0 0.308372 1.026455 -3.536810 133 6 0 -0.462482 -5.285220 -0.776978 134 6 0 0.786071 -3.921501 0.863037 135 6 0 -1.189717 -4.508418 -2.906471 136 6 0 -1.009344 -2.161706 -3.668751 137 6 0 -7.643824 -2.479782 1.432435 138 1 0 4.655540 -2.169898 -3.580932 139 6 0 3.624294 -0.532011 -4.514520 140 1 0 2.475409 -3.625653 -1.566306 141 1 0 4.194038 -3.171521 -1.670359 142 1 0 3.153122 -2.404732 -0.475712 143 1 0 2.341712 1.050429 -5.187924 144 1 0 0.309383 1.794593 -2.756398 145 1 0 0.298374 1.535539 -4.508262 146 1 0 -0.632051 0.476483 -3.439909 147 1 0 -0.353622 -6.088615 -0.048512 148 6 0 -1.085970 -5.556298 -1.993190 149 1 0 0.380061 -3.143365 1.512993 150 1 0 0.717979 -4.870990 1.407292 151 1 0 1.846260 -3.687354 0.715312 152 1 0 -1.678821 -4.684502 -3.864599 153 1 0 -0.095087 -1.800037 -4.149662 154 1 0 -1.668436 -2.566253 -4.445643 155 1 0 -1.519332 -1.305825 -3.210178 156 1 0 -8.260378 -3.053483 0.726620 157 1 0 -7.259764 -3.190888 2.178589 158 1 0 -8.291046 -1.762336 1.951456 159 6 0 4.674266 -0.312499 -5.577139 160 6 0 -1.655362 -6.921074 -2.301359 161 1 0 5.497052 0.304327 -5.184196 162 1 0 5.108437 -1.264145 -5.909585 163 1 0 4.257910 0.206648 -6.449196 164 1 0 -2.744256 -6.933573 -2.143591 165 1 0 -1.474586 -7.198859 -3.347930 166 1 0 -1.215390 -7.690283 -1.654896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0306932 0.0220198 0.0205539 Leave Link 202 at Wed May 11 14:47:50 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16892.0045534164 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= 166 NActive= 166 NUniq= 166 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= -0.4609528101 Hartrees. Nuclear repulsion after empirical dispersion term = 16891.5436006063 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 14:48:00 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.31D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.99D-07 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2652504814 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1882 1886 1898 1901 1905 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 15:03:51 2016, MaxMem= 2147483648 cpu: 7450.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 15:04:15 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002209 0.004376 0.000194 Ang= -0.56 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20068761165 Leave Link 401 at Wed May 11 15:05:40 2016, MaxMem= 2147483648 cpu: 573.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.88063759126 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.88063759126 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-03 BMatP= 9.04D-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= 0.420 Goal= None Shift= 0.000 GapD= 0.420 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.81D-05 MaxDP=6.90D-03 OVMax= 1.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.81D-05 CP: 1.00D+00 E= -4739.89472509284 Delta-E= -0.014087501575 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89472509284 IErMin= 2 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 9.04D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.162D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.162D-01 0.984D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.24D-03 DE=-1.41D-02 OVMax= 6.80D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.00D-05 CP: 1.00D+00 9.87D-01 E= -4739.89391159485 Delta-E= 0.000813497991 Rises=F Damp=F DIIS: error= 5.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89472509284 IErMin= 2 ErrMin= 1.80D-04 ErrMax= 5.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 3.07D-01 WtEn= 6.93D-01 Coeff-Com: -0.406D-03 0.718D+00 0.282D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.124D-03 0.776D+00 0.224D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.72D-03 DE= 8.13D-04 OVMax= 5.03D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.60D-06 CP: 1.00D+00 9.92D-01 4.14D-01 E= -4739.89485068414 Delta-E= -0.000939089296 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89485068414 IErMin= 4 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.437D+00 0.112D+00 0.452D+00 Coeff: -0.138D-02 0.437D+00 0.112D+00 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=5.01D-04 DE=-9.39D-04 OVMax= 1.29D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89541530265 Delta-E= -0.000564618513 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89541530265 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=5.01D-04 DE=-5.65D-04 OVMax= 3.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -4739.89536419766 Delta-E= 0.000051104995 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89541530265 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: 0.678D+00 0.322D+00 Coeff-En: 0.753D+00 0.247D+00 Coeff: 0.719D+00 0.281D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=9.95D-04 DE= 5.11D-05 OVMax= 2.76D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 9.45D-01 E= -4739.89543455141 Delta-E= -0.000070353752 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89543455141 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-01 0.228D+00 0.681D+00 Coeff: 0.914D-01 0.228D+00 0.681D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.89D-04 DE=-7.04D-05 OVMax= 1.16D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 9.76D-01 7.33D-01 E= -4739.89543804055 Delta-E= -0.000003489142 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89543804055 IErMin= 4 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.140D+00 0.524D+00 0.339D+00 Coeff: -0.238D-02 0.140D+00 0.524D+00 0.339D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=1.51D-04 DE=-3.49D-06 OVMax= 4.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 9.76D-01 7.96D-01 4.39D-01 E= -4739.89544249395 Delta-E= -0.000004453395 Rises=F Damp=F DIIS: error= 8.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89544249395 IErMin= 5 ErrMin= 8.45D-06 ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 4.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-02 0.797D-01 0.307D+00 0.229D+00 0.391D+00 Coeff: -0.650D-02 0.797D-01 0.307D+00 0.229D+00 0.391D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=2.74D-05 DE=-4.45D-06 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.77D-01 7.91D-01 4.45D-01 6.85D-01 E= -4739.89544266621 Delta-E= -0.000000172258 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89544266621 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.355D-01 0.137D+00 0.111D+00 0.275D+00 0.445D+00 Coeff: -0.382D-02 0.355D-01 0.137D+00 0.111D+00 0.275D+00 0.445D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=3.07D-05 DE=-1.72D-07 OVMax= 3.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 9.77D-01 7.91D-01 4.47D-01 6.72D-01 CP: 6.14D-01 E= -4739.89544268727 Delta-E= -0.000000021064 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89544268727 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.164D-01 0.628D-01 0.529D-01 0.150D+00 0.311D+00 Coeff-Com: 0.410D+00 Coeff: -0.200D-02 0.164D-01 0.628D-01 0.529D-01 0.150D+00 0.311D+00 Coeff: 0.410D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=6.76D-06 DE=-2.11D-08 OVMax= 1.90D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 9.77D-01 7.91D-01 4.45D-01 6.73D-01 CP: 6.85D-01 6.40D-01 E= -4739.89544268851 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89544268851 IErMin= 8 ErrMin= 6.16D-07 ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-03 0.495D-02 0.186D-01 0.166D-01 0.556D-01 0.147D+00 Coeff-Com: 0.346D+00 0.412D+00 Coeff: -0.722D-03 0.495D-02 0.186D-01 0.166D-01 0.556D-01 0.147D+00 Coeff: 0.346D+00 0.412D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.06D-06 DE=-1.24D-09 OVMax= 6.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 9.77D-01 7.91D-01 4.46D-01 6.74D-01 CP: 6.61D-01 7.18D-01 5.99D-01 E= -4739.89544269024 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89544269024 IErMin= 9 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 9.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-03 0.156D-02 0.567D-02 0.534D-02 0.207D-01 0.656D-01 Coeff-Com: 0.192D+00 0.295D+00 0.415D+00 Coeff: -0.267D-03 0.156D-02 0.567D-02 0.534D-02 0.207D-01 0.656D-01 Coeff: 0.192D+00 0.295D+00 0.415D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=9.28D-07 DE=-1.73D-09 OVMax= 2.52D-06 SCF Done: E(RB97D) = -4739.89544269 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0031 KE= 4.725153753652D+03 PE=-4.490396112112D+04 EE= 1.854736832417D+04 Leave Link 502 at Wed May 11 15:22:32 2016, MaxMem= 2147483648 cpu: 7809.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 15:22:50 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 15:23:07 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 15:26:13 2016, MaxMem= 2147483648 cpu: 1334.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.51149883D-01-4.35851361D-01-1.32757807D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000384567 0.000396410 0.000689919 2 15 -0.001110632 0.000357748 0.000703017 3 14 -0.000428989 -0.000201655 0.000563992 4 6 0.000786081 -0.000126277 0.000602729 5 6 -0.000219141 -0.000566421 0.000816470 6 6 -0.000187773 -0.000017654 0.000178692 7 1 -0.000122022 -0.000045762 -0.000020188 8 6 -0.000219126 0.000076359 0.000189667 9 6 0.000120924 0.000125617 -0.000073372 10 1 0.000101643 0.000146072 -0.000031468 11 6 0.000025160 -0.000123106 0.000461961 12 6 -0.000729780 0.001160008 0.000410798 13 1 -0.000581847 0.000427743 0.000133374 14 1 -0.000054957 0.000281869 -0.000041916 15 1 -0.000618128 0.001845061 0.000906111 16 6 0.000071295 -0.000108837 -0.000081724 17 1 -0.000077246 0.000127202 -0.000152949 18 1 -0.000130899 -0.000056778 0.000123078 19 1 0.000129962 0.000113182 0.000090043 20 6 0.000915315 -0.000809250 -0.000162886 21 1 0.000324236 -0.000564643 -0.000797281 22 1 0.000073990 0.000253479 0.000075662 23 1 0.000911991 -0.000604131 0.000132791 24 6 0.001367435 -0.000792271 -0.000375361 25 6 0.001956954 -0.001681348 -0.001704930 26 6 -0.000094446 -0.000208873 -0.000266895 27 1 -0.000098906 -0.000086039 -0.000033276 28 6 -0.000194717 -0.000066511 0.000330852 29 6 0.000102661 0.000099911 0.000288870 30 1 0.000062849 0.000013187 0.000133780 31 6 -0.000197146 -0.000087163 -0.000361150 32 6 0.001565240 -0.000891450 0.002129426 33 1 0.000299326 -0.000071329 0.000705527 34 1 -0.000085615 -0.000114975 -0.000032318 35 1 0.001067490 -0.001112991 0.000711048 36 6 0.000059131 0.000106996 -0.000114870 37 1 0.000179650 -0.000101964 0.000047398 38 1 -0.000065573 0.000081325 0.000184989 39 1 -0.000149479 -0.000127024 -0.000053831 40 6 -0.000210076 0.000031876 -0.000740415 41 1 -0.000536554 0.000553754 -0.000433341 42 1 0.000014761 0.000061816 0.000202842 43 1 0.000318023 0.000232987 -0.000484050 44 6 -0.000129035 -0.000078401 -0.000068640 45 6 -0.000511503 0.000015751 0.000082940 46 6 -0.000127695 0.000309885 -0.000252568 47 1 -0.000053435 0.000068806 -0.000125603 48 6 0.000058718 0.000160443 -0.000087868 49 6 0.000308605 0.000050679 0.000218166 50 1 0.000122411 0.000078492 0.000025517 51 6 0.000043217 -0.000053326 0.000323753 52 6 -0.000915705 0.000059511 -0.000248400 53 1 -0.000235403 0.000105593 -0.000087954 54 1 -0.000017401 0.000000501 -0.000272102 55 1 -0.000298829 -0.000011146 0.000031311 56 6 -0.000060779 -0.000179088 0.000070672 57 1 -0.000059806 0.000141184 0.000132493 58 1 0.000198769 0.000007604 -0.000004268 59 1 -0.000078013 0.000065451 -0.000197450 60 6 -0.000198369 -0.000021988 -0.000083656 61 1 0.000063691 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0.000073614 -0.000128097 0.000046476 86 6 -0.000100402 0.000253022 -0.000130335 87 1 0.000081213 0.000050516 -0.000181493 88 1 -0.000193743 -0.000035287 -0.000040460 89 6 0.000111075 0.000204637 0.000004088 90 6 -0.000297223 -0.000110379 -0.000185080 91 6 -0.000015931 -0.000259392 0.000072974 92 1 0.000063945 0.000138614 0.000065807 93 1 -0.000112612 -0.000049074 -0.000091618 94 6 0.000074091 -0.000233808 -0.000083806 95 6 -0.000264262 -0.000116865 0.000251763 96 6 -0.000049651 -0.000616746 0.000142325 97 6 0.000072153 0.000098643 0.000032250 98 15 -0.000441968 0.001024362 0.000873422 99 1 0.000438205 -0.000317029 -0.000057134 100 1 -0.000054673 0.000118912 0.000067732 101 1 -0.000254401 -0.000227514 0.000035393 102 1 -0.000063291 -0.000116712 0.000222356 103 1 -0.000113598 0.000068919 -0.000173423 104 1 0.000088984 -0.000134874 -0.000079381 105 14 0.000134785 -0.000003391 -0.000779536 106 6 0.000156001 0.000061380 -0.000119433 107 15 0.000493408 -0.000108607 -0.000044528 108 6 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-0.000013383 154 1 0.000019395 -0.000050154 -0.000139440 155 1 -0.000058980 -0.000650014 -0.000723587 156 1 -0.000120949 -0.000088978 -0.000131012 157 1 0.000061638 -0.000127437 0.000139098 158 1 -0.000101618 0.000140128 0.000095352 159 6 -0.000136646 -0.000057221 0.000175491 160 6 0.000051459 0.000151767 0.000029401 161 1 0.000194157 0.000141733 0.000081924 162 1 0.000075760 -0.000166051 -0.000042307 163 1 -0.000079409 0.000087147 -0.000115976 164 1 -0.000219886 -0.000015933 0.000033818 165 1 0.000029716 -0.000025245 -0.000176986 166 1 0.000068110 -0.000121050 0.000122100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287773 RMS 0.000428181 Leave Link 716 at Wed May 11 15:26:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.016856451 RMS 0.001936513 Search for a local minimum. Step number 10 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19365D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 DE= 2.51D-03 DEPred=-2.26D-04 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.18D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93373. Iteration 1 RMS(Cart)= 0.05812744 RMS(Int)= 0.00029928 Iteration 2 RMS(Cart)= 0.00077291 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000052 ITry= 1 IFail=0 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60848 -0.00828 0.00264 0.00000 0.00264 4.61112 R2 3.52576 0.00219 0.00188 0.00000 0.00188 3.52764 R3 3.53201 0.00189 0.00195 0.00000 0.00195 3.53396 R4 4.31593 0.00573 0.01339 0.00000 0.01339 4.32933 R5 4.30892 0.00057 0.00248 0.00000 0.00248 4.31140 R6 3.52141 0.00011 0.00265 0.00000 0.00265 3.52406 R7 3.51680 0.00020 0.00215 0.00000 0.00215 3.51895 R8 4.74643 0.00127 0.00920 0.00000 0.00920 4.75564 R9 2.68431 0.00389 0.00101 0.00000 0.00101 2.68531 R10 2.67814 -0.00015 -0.00063 0.00000 -0.00063 2.67751 R11 2.64987 0.00085 0.00079 0.00000 0.00079 2.65066 R12 2.85690 -0.00184 -0.00097 0.00000 -0.00097 2.85592 R13 2.05999 0.00011 0.00037 0.00000 0.00037 2.06036 R14 2.63485 0.00004 0.00100 0.00000 0.00100 2.63585 R15 2.63954 -0.00044 0.00078 0.00000 0.00078 2.64032 R16 2.85533 0.00006 -0.00021 0.00000 -0.00021 2.85513 R17 2.05983 0.00018 0.00042 0.00000 0.00042 2.06024 R18 2.64190 -0.00037 0.00043 0.00000 0.00043 2.64233 R19 2.83872 0.00221 0.00057 0.00000 0.00057 2.83929 R20 2.07215 -0.00032 0.00065 0.00000 0.00065 2.07279 R21 2.06865 0.00012 0.00095 0.00000 0.00095 2.06960 R22 2.06593 -0.00178 0.00092 0.00000 0.00092 2.06685 R23 2.07945 0.00021 0.00107 0.00000 0.00107 2.08051 R24 2.07312 0.00019 0.00093 0.00000 0.00093 2.07406 R25 2.07410 0.00019 0.00097 0.00000 0.00097 2.07507 R26 2.06285 0.00097 0.00135 0.00000 0.00135 2.06420 R27 2.06940 0.00026 0.00102 0.00000 0.00102 2.07041 R28 2.07414 0.00097 0.00136 0.00000 0.00136 2.07550 R29 2.66591 0.00070 -0.00007 0.00000 -0.00007 2.66585 R30 2.69382 -0.00133 -0.00175 0.00000 -0.00175 2.69207 R31 2.65187 0.00071 0.00086 0.00000 0.00086 2.65273 R32 2.85028 -0.00414 -0.00126 0.00000 -0.00126 2.84902 R33 2.06098 0.00013 0.00039 0.00000 0.00039 2.06136 R34 2.63113 0.00024 0.00129 0.00000 0.00129 2.63242 R35 2.64616 -0.00036 0.00077 0.00000 0.00077 2.64693 R36 2.85610 0.00007 -0.00017 0.00000 -0.00017 2.85593 R37 2.06079 0.00015 0.00041 0.00000 0.00041 2.06120 R38 2.63954 -0.00014 0.00075 0.00000 0.00075 2.64028 R39 2.86066 0.00009 -0.00068 0.00000 -0.00068 2.85998 R40 2.06037 -0.00048 0.00111 0.00000 0.00111 2.06148 R41 2.07157 0.00012 0.00094 0.00000 0.00094 2.07251 R42 2.07369 -0.00123 0.00058 0.00000 0.00058 2.07427 R43 2.07783 0.00021 0.00103 0.00000 0.00103 2.07886 R44 2.07648 0.00021 0.00103 0.00000 0.00103 2.07751 R45 2.07230 0.00020 0.00092 0.00000 0.00092 2.07322 R46 2.07297 0.00074 0.00108 0.00000 0.00108 2.07405 R47 2.07134 0.00018 0.00100 0.00000 0.00100 2.07234 R48 2.07841 0.00058 0.00161 0.00000 0.00161 2.08002 R49 2.66610 0.00149 0.00072 0.00000 0.00072 2.66681 R50 2.69423 -0.00010 -0.00012 0.00000 -0.00012 2.69411 R51 2.65049 0.00053 0.00083 0.00000 0.00083 2.65132 R52 2.84581 0.00135 0.00039 0.00000 0.00039 2.84620 R53 2.06210 0.00015 0.00038 0.00000 0.00038 2.06248 R54 2.63281 0.00051 0.00094 0.00000 0.00094 2.63375 R55 2.64537 0.00051 0.00080 0.00000 0.00080 2.64616 R56 2.85657 0.00004 -0.00021 0.00000 -0.00021 2.85636 R57 2.06138 0.00014 0.00041 0.00000 0.00041 2.06179 R58 2.64117 0.00029 0.00069 0.00000 0.00069 2.64186 R59 2.86332 -0.00013 -0.00083 0.00000 -0.00083 2.86249 R60 2.07521 0.00025 0.00113 0.00000 0.00113 2.07634 R61 2.07489 0.00025 0.00101 0.00000 0.00101 2.07590 R62 2.06251 0.00012 0.00116 0.00000 0.00116 2.06368 R63 2.07952 0.00021 0.00106 0.00000 0.00106 2.08058 R64 2.07528 0.00020 0.00101 0.00000 0.00101 2.07629 R65 2.07314 0.00022 0.00096 0.00000 0.00096 2.07410 R66 2.07482 0.00041 0.00108 0.00000 0.00108 2.07590 R67 2.07249 0.00019 0.00095 0.00000 0.00095 2.07344 R68 2.07656 0.00019 0.00103 0.00000 0.00103 2.07759 R69 2.69023 -0.00040 -0.00069 0.00000 -0.00069 2.68955 R70 2.68541 -0.00011 0.00031 0.00000 0.00031 2.68572 R71 2.64659 0.00037 0.00055 0.00000 0.00055 2.64714 R72 2.86316 -0.00010 -0.00054 0.00000 -0.00054 2.86262 R73 2.06088 0.00015 0.00043 0.00000 0.00043 2.06131 R74 2.63897 0.00045 0.00084 0.00000 0.00084 2.63981 R75 2.63880 0.00037 0.00109 0.00000 0.00109 2.63989 R76 2.85640 0.00003 -0.00022 0.00000 -0.00022 2.85618 R77 2.06119 0.00010 0.00039 0.00000 0.00039 2.06158 R78 2.64618 0.00021 0.00071 0.00000 0.00071 2.64689 R79 2.85397 -0.00097 -0.00114 0.00000 -0.00114 2.85283 R80 2.07507 0.00029 0.00119 0.00000 0.00119 2.07627 R81 2.07376 0.00013 0.00089 0.00000 0.00089 2.07465 R82 2.07463 0.00017 0.00092 0.00000 0.00092 2.07555 R83 2.07408 0.00019 0.00096 0.00000 0.00096 2.07504 R84 2.08045 0.00022 0.00105 0.00000 0.00105 2.08150 R85 2.07409 0.00019 0.00097 0.00000 0.00097 2.07506 R86 2.07197 0.00036 0.00081 0.00000 0.00081 2.07277 R87 2.06885 -0.00044 0.00093 0.00000 0.00093 2.06977 R88 2.06678 -0.00054 0.00098 0.00000 0.00098 2.06776 R89 2.07371 0.00020 0.00095 0.00000 0.00095 2.07466 R90 2.85631 0.00006 -0.00029 0.00000 -0.00029 2.85602 R91 2.07990 0.00020 0.00106 0.00000 0.00106 2.08096 R92 2.07460 0.00020 0.00101 0.00000 0.00101 2.07560 R93 2.63455 0.00063 0.00127 0.00000 0.00127 2.63582 R94 2.63849 0.00071 0.00116 0.00000 0.00116 2.63965 R95 2.65174 0.00028 0.00050 0.00000 0.00050 2.65224 R96 2.06100 0.00016 0.00045 0.00000 0.00045 2.06145 R97 2.06093 0.00015 0.00040 0.00000 0.00040 2.06133 R98 2.64260 0.00042 0.00073 0.00000 0.00073 2.64334 R99 2.68763 -0.00127 -0.00088 0.00000 -0.00088 2.68675 R100 2.85732 -0.00004 -0.00036 0.00000 -0.00036 2.85696 R101 2.69936 0.00010 -0.00069 0.00000 -0.00069 2.69867 R102 2.86450 0.00009 -0.00073 0.00000 -0.00073 2.86376 R103 3.51125 -0.00096 -0.00001 0.00000 -0.00001 3.51124 R104 2.07484 0.00047 0.00128 0.00000 0.00128 2.07612 R105 2.07332 0.00014 0.00087 0.00000 0.00087 2.07419 R106 2.06869 0.00018 0.00146 0.00000 0.00146 2.07015 R107 2.07408 0.00025 0.00109 0.00000 0.00109 2.07517 R108 2.07254 0.00021 0.00100 0.00000 0.00100 2.07354 R109 2.07705 0.00017 0.00104 0.00000 0.00104 2.07809 R110 4.33313 0.00655 0.00346 0.00000 0.00346 4.33659 R111 3.50479 0.00191 0.00195 0.00000 0.00195 3.50673 R112 4.37905 0.00758 0.00443 0.00000 0.00443 4.38349 R113 2.69072 0.00000 -0.00034 0.00000 -0.00034 2.69037 R114 2.68236 0.00001 0.00042 0.00000 0.00042 2.68278 R115 3.50883 -0.00046 -0.00072 0.00000 -0.00072 3.50811 R116 3.55651 -0.00103 -0.00159 0.00000 -0.00159 3.55492 R117 2.64064 0.00027 0.00081 0.00000 0.00081 2.64145 R118 2.85247 -0.00326 -0.00048 0.00000 -0.00048 2.85199 R119 2.65054 0.00017 0.00067 0.00000 0.00067 2.65121 R120 2.85143 -0.00004 -0.00071 0.00000 -0.00071 2.85072 R121 2.69557 -0.00160 -0.00219 0.00000 -0.00219 2.69337 R122 2.68586 0.00004 -0.00045 0.00000 -0.00045 2.68541 R123 2.68797 -0.00063 -0.00112 0.00000 -0.00112 2.68685 R124 2.69446 -0.00054 -0.00102 0.00000 -0.00102 2.69344 R125 2.06109 0.00013 0.00038 0.00000 0.00038 2.06147 R126 2.64213 -0.00008 0.00090 0.00000 0.00090 2.64303 R127 2.06892 -0.00174 0.00092 0.00000 0.00092 2.06984 R128 2.07238 0.00008 0.00093 0.00000 0.00093 2.07330 R129 2.07261 -0.00018 0.00112 0.00000 0.00112 2.07373 R130 2.63567 -0.00017 0.00083 0.00000 0.00083 2.63651 R131 2.06084 0.00016 0.00040 0.00000 0.00040 2.06124 R132 2.07223 0.00028 0.00064 0.00000 0.00064 2.07287 R133 2.07183 0.00009 0.00100 0.00000 0.00100 2.07284 R134 2.06483 0.00011 0.00106 0.00000 0.00106 2.06589 R135 2.64082 -0.00002 0.00053 0.00000 0.00053 2.64135 R136 2.85899 -0.00048 -0.00084 0.00000 -0.00084 2.85815 R137 2.65078 0.00066 0.00080 0.00000 0.00080 2.65158 R138 2.85829 0.00006 -0.00030 0.00000 -0.00030 2.85799 R139 2.65120 0.00053 0.00049 0.00000 0.00049 2.65168 R140 2.85109 0.00088 0.00011 0.00000 0.00011 2.85121 R141 2.64427 0.00034 0.00077 0.00000 0.00077 2.64504 R142 2.85295 -0.00051 -0.00057 0.00000 -0.00057 2.85238 R143 2.85619 0.00005 -0.00023 0.00000 -0.00023 2.85596 R144 2.05895 0.00009 0.00042 0.00000 0.00042 2.05937 R145 2.63503 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-0.00004 0.00075 0.00000 0.00075 -1.37592 D407 0.70260 -0.00004 0.00074 0.00000 0.00074 0.70334 D408 2.81635 -0.00005 0.00088 0.00000 0.00088 2.81723 Item Value Threshold Converged? Maximum Force 0.016856 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.247925 0.001800 NO RMS Displacement 0.058299 0.001200 NO Predicted change in Energy=-7.775952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 15:26:56 2016, MaxMem= 2147483648 cpu: 84.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.26D-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 15 0 -0.501166 0.150284 1.701977 2 15 0 3.409724 0.739551 1.252666 3 14 0 1.689537 -0.753314 1.120241 4 6 0 -1.182051 1.706058 2.477031 5 6 0 -2.502820 1.700165 3.001241 6 6 0 -3.034676 2.897294 3.502724 7 1 0 -4.053321 2.884823 3.891247 8 6 0 -2.320875 4.095641 3.505350 9 6 0 -1.021418 4.078088 2.992253 10 1 0 -0.435052 4.997163 2.982883 11 6 0 -0.441229 2.913832 2.479397 12 6 0 -3.397866 0.483120 3.042385 13 1 0 -3.112300 -0.197712 3.853590 14 1 0 -4.438582 0.788480 3.194355 15 1 0 -3.356666 -0.085489 2.108987 16 6 0 -2.943631 5.376559 4.009478 17 1 0 -3.366124 5.959168 3.176303 18 1 0 -3.757399 5.171023 4.716685 19 1 0 -2.198304 6.010670 4.507640 20 6 0 0.962090 2.988140 1.947748 21 1 0 1.015061 2.571454 0.939408 22 1 0 1.322259 4.022308 1.913861 23 1 0 1.650539 2.405952 2.574942 24 6 0 -0.862408 -1.158060 2.988438 25 6 0 -1.690515 -2.279109 2.770321 26 6 0 -1.823614 -3.237811 3.787046 27 1 0 -2.463234 -4.102301 3.604164 28 6 0 -1.168927 -3.120531 5.011027 29 6 0 -0.350057 -2.001666 5.209874 30 1 0 0.179505 -1.888648 6.156715 31 6 0 -0.174717 -1.022588 4.228667 32 6 0 -2.481482 -2.510735 1.507905 33 1 0 -2.109740 -1.927312 0.664420 34 1 0 -2.451700 -3.570193 1.225997 35 1 0 -3.534175 -2.235913 1.653365 36 6 0 -1.316990 -4.169681 6.088693 37 1 0 -0.359736 -4.678237 6.276369 38 1 0 -1.634813 -3.717705 7.039128 39 1 0 -2.055887 -4.928869 5.803567 40 6 0 0.752417 0.133863 4.534486 41 1 0 0.217125 1.092018 4.534683 42 1 0 1.218979 -0.003958 5.517306 43 1 0 1.556799 0.215049 3.787546 44 6 0 3.943342 2.412845 0.625758 45 6 0 3.329508 3.155680 -0.405230 46 6 0 3.788326 4.448912 -0.697638 47 1 0 3.300596 5.006141 -1.499390 48 6 0 4.855543 5.030649 -0.015660 49 6 0 5.474989 4.275108 0.987464 50 1 0 6.320663 4.700315 1.530078 51 6 0 5.039781 2.991410 1.329741 52 6 0 2.224713 2.615280 -1.274638 53 1 0 1.361069 3.294521 -1.274553 54 1 0 2.570851 2.518532 -2.312699 55 1 0 1.879196 1.631805 -0.949108 56 6 0 5.321939 6.433553 -0.330349 57 1 0 4.958071 7.148653 0.423590 58 1 0 6.418886 6.495909 -0.333984 59 1 0 4.952050 6.764123 -1.309407 60 6 0 5.771869 2.265222 2.439339 61 1 0 6.237674 1.338862 2.076532 62 1 0 6.555046 2.906374 2.862955 63 1 0 5.079889 1.974575 3.242705 64 6 0 4.766321 -0.431497 0.746809 65 6 0 5.195690 -1.402970 1.694180 66 6 0 6.172721 -2.337885 1.328668 67 1 0 6.485640 -3.080281 2.064036 68 6 0 6.764783 -2.338785 0.063414 69 6 0 6.368104 -1.350187 -0.840382 70 1 0 6.829594 -1.316436 -1.828330 71 6 0 5.385170 -0.401096 -0.532242 72 6 0 4.649461 -1.466866 3.105659 73 1 0 3.605246 -1.808429 3.116634 74 1 0 5.248557 -2.156350 3.714748 75 1 0 4.658295 -0.472845 3.572763 76 6 0 7.784283 -3.385880 -0.322094 77 1 0 8.348730 -3.732712 0.553607 78 1 0 7.294628 -4.266597 -0.766890 79 1 0 8.495118 -2.995865 -1.062613 80 6 0 5.037008 0.613505 -1.594509 81 1 0 5.404473 1.611932 -1.327631 82 1 0 5.479149 0.321730 -2.553159 83 1 0 3.954030 0.688428 -1.731780 84 1 0 -5.232049 6.320337 -3.414631 85 6 0 -5.343087 5.430546 -4.048072 86 6 0 -4.759873 4.207756 -3.378144 87 1 0 -4.835074 5.637840 -5.002840 88 1 0 -6.409891 5.291304 -4.269299 89 6 0 -3.771452 4.318645 -2.400269 90 6 0 -5.179318 2.922113 -3.727946 91 6 0 -3.197047 3.204590 -1.768791 92 1 0 -3.441480 5.312685 -2.095299 93 1 0 -5.956816 2.801178 -4.483412 94 6 0 -4.629089 1.775170 -3.146228 95 6 0 -3.619264 1.899892 -2.144180 96 6 0 -2.174468 3.502858 -0.695933 97 6 0 -5.157299 0.434555 -3.615586 98 15 0 -2.980749 0.268699 -1.524558 99 1 0 -1.150149 3.311481 -1.043987 100 1 0 -2.238186 4.556386 -0.394645 101 1 0 -2.311301 2.892145 0.203164 102 1 0 -5.697917 -0.089761 -2.816387 103 1 0 -5.839408 0.569880 -4.464357 104 1 0 -4.335377 -0.227594 -3.924281 105 14 0 -0.935272 0.524430 -0.516166 106 6 0 -4.390826 -0.469369 -0.570356 107 15 0 0.502866 -1.215443 -1.050335 108 6 0 -4.660189 -1.852316 -0.774744 109 6 0 -5.250939 0.273892 0.280070 110 6 0 1.655976 -0.883948 -2.466917 111 6 0 -0.090618 -2.968931 -1.384862 112 6 0 -5.739475 -2.453196 -0.120593 113 6 0 -3.801685 -2.715914 -1.666303 114 6 0 -6.321308 -0.377265 0.911419 115 6 0 -5.072014 1.745199 0.561000 116 6 0 2.801545 -1.727144 -2.556870 117 6 0 1.462082 0.125034 -3.448637 118 6 0 0.033621 -4.024961 -0.440967 119 6 0 -0.696114 -3.249592 -2.644269 120 1 0 -5.924235 -3.515203 -0.288007 121 6 0 -6.582542 -1.736326 0.734685 122 1 0 -2.793841 -2.839055 -1.255455 123 1 0 -4.239816 -3.715667 -1.777046 124 1 0 -3.680447 -2.267875 -2.660679 125 1 0 -6.966875 0.205092 1.570101 126 1 0 -5.383591 2.360377 -0.292057 127 1 0 -5.664801 2.039688 1.435679 128 1 0 -4.025188 1.986263 0.763922 129 6 0 3.702480 -1.548675 -3.610509 130 6 0 3.119272 -2.819768 -1.560484 131 6 0 2.422188 0.277604 -4.460450 132 6 0 0.263534 1.045133 -3.513442 133 6 0 -0.471303 -5.294446 -0.761058 134 6 0 0.723604 -3.897066 0.894707 135 6 0 -1.145826 -4.546020 -2.920283 136 6 0 -0.950370 -2.205141 -3.703897 137 6 0 -7.728052 -2.418667 1.446218 138 1 0 4.573687 -2.201387 -3.661249 139 6 0 3.544676 -0.543184 -4.564713 140 1 0 2.387187 -3.635021 -1.609945 141 1 0 4.117188 -3.227170 -1.753982 142 1 0 3.124660 -2.435918 -0.532184 143 1 0 2.267428 1.059373 -5.204616 144 1 0 0.282105 1.797724 -2.717211 145 1 0 0.247543 1.572980 -4.475264 146 1 0 -0.681661 0.502100 -3.415054 147 1 0 -0.375903 -6.088699 -0.020416 148 6 0 -1.060798 -5.582609 -1.991042 149 1 0 0.286895 -3.118801 1.525924 150 1 0 0.657575 -4.842645 1.446978 151 1 0 1.783705 -3.645310 0.771595 152 1 0 -1.605327 -4.736518 -3.890477 153 1 0 -0.020679 -1.832324 -4.147037 154 1 0 -1.569453 -2.625645 -4.505617 155 1 0 -1.493357 -1.354180 -3.273187 156 1 0 -8.351982 -2.984587 0.739770 157 1 0 -7.357483 -3.134451 2.195536 158 1 0 -8.365630 -1.689641 1.962042 159 6 0 4.580232 -0.325046 -5.641527 160 6 0 -1.614616 -6.953949 -2.297856 161 1 0 5.416305 0.279400 -5.255963 162 1 0 4.999037 -1.278519 -5.989768 163 1 0 4.155816 0.207049 -6.502430 164 1 0 -2.707910 -6.970759 -2.169879 165 1 0 -1.403785 -7.243794 -3.336044 166 1 0 -1.188564 -7.713112 -1.629738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0305081 0.0219599 0.0205823 Leave Link 202 at Wed May 11 15:27:13 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.2171268412 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= 166 NActive= 166 NUniq= 166 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= -0.4566815952 Hartrees. Nuclear repulsion after empirical dispersion term = 16869.7604452460 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 15:27:28 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 1.00D-06 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2823045611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1850 1863 1864 1874 1876 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 15:43:35 2016, MaxMem= 2147483648 cpu: 7576.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 15:43:53 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000300 0.000014 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002056 -0.004076 -0.000179 Ang= 0.52 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 6.63D-02 Max alpha theta= 1.580 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 15:44:50 2016, MaxMem= 2147483648 cpu: 310.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89728425162 DIIS: error= 3.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89728425162 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 70.845 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.18D-03 OVMax= 1.24D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89730309144 Delta-E= -0.000018839819 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89730309144 IErMin= 2 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-01 0.917D+00 Coeff: 0.828D-01 0.917D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.00D-04 DE=-1.88D-05 OVMax= 1.38D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89793960556 Delta-E= -0.000636514120 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89793960556 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.00D-04 DE=-6.37D-04 OVMax= 3.46D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89788177158 Delta-E= 0.000057833975 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89793960556 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: 0.686D+00 0.314D+00 Coeff-En: 0.768D+00 0.232D+00 Coeff: 0.728D+00 0.272D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.17D-03 DE= 5.78D-05 OVMax= 3.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.88D-06 CP: 1.00D+00 9.57D-01 E= -4739.89795907138 Delta-E= -0.000077299799 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89795907138 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-06 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-01 0.217D+00 0.722D+00 Coeff: 0.610D-01 0.217D+00 0.722D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=4.31D-04 DE=-7.73D-05 OVMax= 7.46D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 9.79D-01 8.58D-01 E= -4739.89796216942 Delta-E= -0.000003098034 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89796216942 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 5.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-02 0.143D+00 0.551D+00 0.313D+00 Coeff: -0.745D-02 0.143D+00 0.551D+00 0.313D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.90D-07 MaxDP=3.14D-04 DE=-3.10D-06 OVMax= 4.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 9.84D-01 8.27D-01 3.87D-01 E= -4739.89796598199 Delta-E= -0.000003812569 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89796598199 IErMin= 5 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-02 0.862D-01 0.343D+00 0.219D+00 0.360D+00 Coeff: -0.812D-02 0.862D-01 0.343D+00 0.219D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=3.18D-05 DE=-3.81D-06 OVMax= 9.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.85D-01 8.19D-01 4.15D-01 7.16D-01 E= -4739.89796610682 Delta-E= -0.000000124837 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89796610682 IErMin= 6 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.312D-01 0.132D+00 0.928D-01 0.263D+00 0.485D+00 Coeff: -0.367D-02 0.312D-01 0.132D+00 0.928D-01 0.263D+00 0.485D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.47D-08 MaxDP=1.36D-05 DE=-1.25D-07 OVMax= 4.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 9.85D-01 8.27D-01 4.07D-01 7.39D-01 CP: 6.27D-01 E= -4739.89796612107 Delta-E= -0.000000014250 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89796612107 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.121D-01 0.539D-01 0.414D-01 0.151D+00 0.372D+00 Coeff-Com: 0.371D+00 Coeff: -0.167D-02 0.121D-01 0.539D-01 0.414D-01 0.151D+00 0.372D+00 Coeff: 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=6.97D-06 DE=-1.42D-08 OVMax= 2.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 9.85D-01 8.27D-01 4.10D-01 7.21D-01 CP: 6.84D-01 5.82D-01 E= -4739.89796612565 Delta-E= -0.000000004573 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89796612565 IErMin= 8 ErrMin= 4.09D-07 ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-03 0.415D-02 0.194D-01 0.160D-01 0.689D-01 0.194D+00 Coeff-Com: 0.281D+00 0.417D+00 Coeff: -0.691D-03 0.415D-02 0.194D-01 0.160D-01 0.689D-01 0.194D+00 Coeff: 0.281D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.50D-06 DE=-4.57D-09 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.85D-01 8.27D-01 4.10D-01 7.26D-01 CP: 6.77D-01 6.49D-01 5.96D-01 E= -4739.89796612627 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89796612627 IErMin= 9 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 5.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.103D-02 0.520D-02 0.475D-02 0.253D-01 0.803D-01 Coeff-Com: 0.145D+00 0.322D+00 0.416D+00 Coeff: -0.243D-03 0.103D-02 0.520D-02 0.475D-02 0.253D-01 0.803D-01 Coeff: 0.145D+00 0.322D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=9.94D-07 DE=-6.26D-10 OVMax= 3.86D-06 SCF Done: E(RB97D) = -4739.89796613 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0031 KE= 4.725039601467D+03 PE=-4.486028560673D+04 EE= 1.852558759389D+04 Leave Link 502 at Wed May 11 16:00:09 2016, MaxMem= 2147483648 cpu: 7083.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 16:00:28 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 16:00:48 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 16:03:51 2016, MaxMem= 2147483648 cpu: 1326.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.54976907D-01-4.18034752D-01-9.54834719D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000287724 0.000000464 -0.000005801 2 15 0.000217007 -0.000043609 -0.000409886 3 14 -0.000380259 0.000639217 -0.000418911 4 6 0.000021023 -0.000148636 -0.000410413 5 6 0.000071687 0.000067596 0.000049804 6 6 0.000103258 -0.000034352 0.000053481 7 1 0.000008131 0.000033657 -0.000001786 8 6 -0.000075618 0.000071842 -0.000039178 9 6 0.000018704 -0.000087602 0.000063185 10 1 -0.000031314 0.000010416 -0.000006710 11 6 0.000103535 -0.000019853 0.000069701 12 6 -0.000168683 -0.000138750 -0.000127642 13 1 -0.000040529 0.000058441 -0.000026298 14 1 0.000127947 -0.000090707 -0.000022482 15 1 0.000059474 0.000037922 0.000222644 16 6 -0.000090528 0.000207948 0.000103485 17 1 0.000055900 -0.000078436 0.000076593 18 1 0.000084777 0.000017828 -0.000057654 19 1 -0.000069453 -0.000070023 -0.000039511 20 6 0.000180588 0.000185096 -0.000165556 21 1 0.000042186 0.000013271 0.000137200 22 1 -0.000022370 -0.000109613 -0.000004047 23 1 -0.000060375 0.000042505 -0.000097156 24 6 0.000039085 0.000016639 -0.000462079 25 6 -0.000102104 0.000085585 -0.000020158 26 6 0.000031003 0.000099055 0.000024369 27 1 0.000008376 -0.000000820 0.000024255 28 6 -0.000037287 -0.000102707 -0.000040108 29 6 -0.000007760 0.000057509 -0.000072427 30 1 -0.000003442 -0.000019483 -0.000008686 31 6 0.000020900 -0.000000182 0.000161928 32 6 0.000083397 -0.000146408 -0.000133344 33 1 -0.000116943 -0.000085621 0.000189627 34 1 -0.000055832 0.000109359 0.000047967 35 1 0.000140787 -0.000068587 0.000035163 36 6 -0.000015371 -0.000162502 0.000185569 37 1 -0.000092310 0.000070181 -0.000031737 38 1 0.000027771 -0.000029631 -0.000108496 39 1 0.000068219 0.000064485 0.000029598 40 6 0.000130016 0.000068940 0.000079121 41 1 0.000064391 -0.000070690 0.000051237 42 1 -0.000006084 0.000058022 -0.000117762 43 1 -0.000057822 0.000065525 0.000136339 44 6 -0.000229091 -0.000163130 0.000105541 45 6 -0.000011486 -0.000026286 -0.000028840 46 6 0.000024463 -0.000077289 0.000056291 47 1 0.000017182 0.000011256 0.000004296 48 6 -0.000032916 0.000063504 -0.000034568 49 6 -0.000053664 -0.000047879 -0.000024949 50 1 -0.000012885 0.000009908 -0.000009550 51 6 0.000079987 -0.000021377 -0.000011633 52 6 -0.000140829 -0.000061347 -0.000104501 53 1 0.000088083 -0.000089990 -0.000008848 54 1 -0.000018025 0.000037277 0.000103275 55 1 0.000011910 0.000151910 -0.000053844 56 6 0.000101473 0.000239625 -0.000044464 57 1 0.000026771 -0.000108342 -0.000063822 58 1 -0.000109403 -0.000021911 -0.000009202 59 1 0.000043445 -0.000033572 0.000088336 60 6 0.000139555 -0.000033994 0.000179229 61 1 -0.000020946 0.000089500 0.000074053 62 1 -0.000063481 -0.000087629 -0.000020717 63 1 0.000087607 -0.000009803 -0.000091643 64 6 -0.000385659 -0.000064513 0.000069844 65 6 -0.000039521 -0.000034667 0.000056462 66 6 -0.000068873 0.000041884 -0.000059926 67 1 0.000003994 -0.000006756 -0.000026053 68 6 0.000035490 -0.000065319 -0.000056239 69 6 0.000019671 0.000059959 0.000120390 70 1 0.000001842 -0.000026101 0.000013456 71 6 0.000123251 0.000093350 0.000124304 72 6 0.000042167 -0.000106327 0.000219932 73 1 0.000126789 0.000042822 0.000014710 74 1 -0.000056773 0.000077576 -0.000032893 75 1 -0.000031889 -0.000098764 -0.000029497 76 6 0.000183368 -0.000169607 -0.000067015 77 1 -0.000052908 0.000039596 -0.000083253 78 1 0.000025938 0.000102946 0.000051962 79 1 -0.000065955 -0.000030663 0.000084570 80 6 -0.000104347 0.000020371 -0.000248846 81 1 0.000006519 -0.000048992 -0.000045688 82 1 -0.000070965 0.000088648 0.000126826 83 1 0.000153997 0.000088939 0.000066593 84 1 -0.000014013 -0.000085129 -0.000055955 85 6 -0.000114150 0.000215958 -0.000129820 86 6 0.000005707 0.000044404 0.000010573 87 1 -0.000029946 -0.000047418 0.000110239 88 1 0.000108563 0.000014244 0.000035837 89 6 0.000014215 -0.000067978 -0.000113659 90 6 0.000071584 -0.000005832 0.000062792 91 6 0.000057108 -0.000014488 -0.000025893 92 1 -0.000019058 -0.000000158 -0.000028974 93 1 0.000009794 0.000035601 -0.000004053 94 6 -0.000117600 0.000017421 -0.000022550 95 6 0.000135122 -0.000176355 0.000117569 96 6 0.000092541 0.000060998 0.000277408 97 6 -0.000117053 -0.000183048 -0.000128124 98 15 -0.000367479 0.000559049 0.000061123 99 1 -0.000115024 0.000118091 0.000010872 100 1 0.000021788 -0.000094233 0.000006258 101 1 0.000051920 0.000100591 -0.000178678 102 1 0.000027798 0.000051306 -0.000106595 103 1 0.000071706 -0.000042468 0.000078545 104 1 -0.000107184 0.000048904 0.000048304 105 14 0.000442347 -0.001039722 0.000740285 106 6 0.000322687 0.000012396 -0.000015420 107 15 0.000041074 0.000333537 0.000009807 108 6 -0.000005456 -0.000090134 -0.000041327 109 6 -0.000030757 -0.000033586 -0.000054371 110 6 -0.000102668 0.000060228 0.000299446 111 6 -0.000027920 0.000173181 0.000378056 112 6 0.000002035 0.000132761 -0.000056697 113 6 0.000027621 -0.000168364 -0.000142832 114 6 0.000016030 -0.000004029 -0.000132922 115 6 0.000090789 0.000148639 0.000131429 116 6 0.000001440 -0.000070539 -0.000078408 117 6 0.000027835 0.000024509 0.000025593 118 6 -0.000022059 0.000013400 -0.000004749 119 6 0.000041920 0.000024403 -0.000021607 120 1 -0.000004530 0.000006484 0.000028726 121 6 -0.000025236 -0.000027859 0.000051373 122 1 -0.000211204 0.000015555 -0.000071198 123 1 0.000078106 0.000080303 0.000002768 124 1 -0.000020099 -0.000058901 0.000119901 125 1 -0.000007802 -0.000026797 0.000006297 126 1 -0.000003991 -0.000007526 0.000048359 127 1 0.000086166 0.000021233 -0.000105902 128 1 -0.000180747 0.000001375 -0.000078603 129 6 -0.000131188 -0.000032056 -0.000051271 130 6 0.000171137 -0.000088162 0.000124921 131 6 0.000071974 -0.000016487 0.000094429 132 6 -0.000221284 -0.000000314 -0.000020572 133 6 0.000018953 0.000055238 -0.000070521 134 6 0.000021082 -0.000074564 0.000236531 135 6 0.000176693 -0.000025393 0.000013558 136 6 -0.000150756 0.000083331 -0.000122209 137 6 -0.000192534 -0.000123457 0.000102439 138 1 0.000002430 0.000031109 -0.000014245 139 6 0.000023261 0.000004486 -0.000031658 140 1 0.000183820 0.000032164 -0.000021905 141 1 -0.000116546 0.000013174 0.000070149 142 1 -0.000003008 -0.000144384 -0.000183939 143 1 0.000044151 -0.000010712 0.000002959 144 1 0.000034636 -0.000043571 -0.000194163 145 1 -0.000076153 -0.000045749 0.000074340 146 1 0.000143582 0.000157024 -0.000015354 147 1 -0.000047134 -0.000012055 -0.000035538 148 6 -0.000068797 -0.000022980 -0.000013134 149 1 0.000118684 -0.000146514 -0.000125740 150 1 0.000006603 0.000119785 -0.000011058 151 1 -0.000169985 -0.000066627 0.000050322 152 1 -0.000027036 -0.000026625 0.000031102 153 1 -0.000102797 -0.000062372 0.000000708 154 1 0.000048471 0.000109808 0.000077739 155 1 0.000158278 -0.000095783 -0.000145844 156 1 0.000066728 0.000077101 0.000057902 157 1 -0.000017676 0.000086164 -0.000089979 158 1 0.000048379 -0.000069396 -0.000041976 159 6 0.000129903 -0.000000621 -0.000178529 160 6 -0.000076014 -0.000221408 -0.000065446 161 1 -0.000090399 -0.000055207 -0.000025032 162 1 -0.000048131 0.000088410 0.000034187 163 1 0.000040211 -0.000057303 0.000073368 164 1 0.000115301 0.000019599 -0.000003628 165 1 -0.000012963 0.000034104 0.000105132 166 1 -0.000034033 0.000062135 -0.000068789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039722 RMS 0.000125804 Leave Link 716 at Wed May 11 16:04:09 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000549131 RMS 0.000107861 Search for a local minimum. Step number 11 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10786D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00231 0.00234 0.00252 0.00306 Eigenvalues --- 0.00335 0.00343 0.00424 0.00517 0.00526 Eigenvalues --- 0.00530 0.00535 0.00545 0.00558 0.00563 Eigenvalues --- 0.00573 0.00577 0.00578 0.00579 0.00579 Eigenvalues --- 0.00580 0.00585 0.00590 0.00591 0.00598 Eigenvalues --- 0.00599 0.00600 0.00607 0.00611 0.00620 Eigenvalues --- 0.00638 0.00685 0.01033 0.01083 0.01145 Eigenvalues --- 0.01161 0.01226 0.01237 0.01255 0.01256 Eigenvalues --- 0.01272 0.01297 0.01304 0.01309 0.01311 Eigenvalues --- 0.01315 0.01323 0.01324 0.01334 0.01346 Eigenvalues --- 0.01356 0.01361 0.01382 0.01391 0.01405 Eigenvalues --- 0.01417 0.01462 0.01462 0.01464 0.01467 Eigenvalues --- 0.01469 0.01470 0.01472 0.01476 0.01528 Eigenvalues --- 0.01667 0.01716 0.01737 0.01761 0.01769 Eigenvalues --- 0.01784 0.01795 0.01802 0.01905 0.01915 Eigenvalues --- 0.01935 0.01940 0.01950 0.01953 0.01960 Eigenvalues --- 0.01964 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02031 0.02032 0.02033 0.02034 0.02035 Eigenvalues --- 0.02035 0.02036 0.02041 0.02048 0.02049 Eigenvalues --- 0.02051 0.02054 0.02055 0.02059 0.02061 Eigenvalues --- 0.02063 0.02065 0.02065 0.02073 0.02078 Eigenvalues --- 0.02212 0.02309 0.02700 0.03251 0.04160 Eigenvalues --- 0.04556 0.05115 0.06475 0.06870 0.06898 Eigenvalues --- 0.06928 0.06947 0.06956 0.06978 0.07011 Eigenvalues --- 0.07029 0.07041 0.07047 0.07048 0.07061 Eigenvalues --- 0.07062 0.07064 0.07064 0.07065 0.07066 Eigenvalues --- 0.07072 0.07075 0.07084 0.07087 0.07096 Eigenvalues --- 0.07103 0.07111 0.07114 0.07120 0.07124 Eigenvalues --- 0.07128 0.07136 0.07137 0.07145 0.07145 Eigenvalues --- 0.07145 0.07152 0.07155 0.07161 0.07163 Eigenvalues --- 0.07177 0.07183 0.07183 0.07185 0.07196 Eigenvalues --- 0.07206 0.07215 0.07218 0.07242 0.07259 Eigenvalues --- 0.07313 0.07618 0.07927 0.08853 0.08927 Eigenvalues --- 0.10119 0.10567 0.12027 0.12108 0.13943 Eigenvalues --- 0.14768 0.15350 0.15543 0.15757 0.15896 Eigenvalues --- 0.15971 0.15982 0.15990 0.15993 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16049 Eigenvalues --- 0.16090 0.16415 0.17197 0.19875 0.20226 Eigenvalues --- 0.20409 0.20971 0.21119 0.21203 0.21444 Eigenvalues --- 0.21596 0.21792 0.21860 0.22307 0.22875 Eigenvalues --- 0.23391 0.23431 0.23435 0.23436 0.23436 Eigenvalues --- 0.23440 0.23450 0.23466 0.23470 0.23476 Eigenvalues --- 0.23477 0.23477 0.23480 0.23480 0.23487 Eigenvalues --- 0.23826 0.24123 0.24505 0.24895 0.24953 Eigenvalues --- 0.24967 0.24970 0.24975 0.24978 0.24979 Eigenvalues --- 0.24980 0.24981 0.24982 0.24983 0.24985 Eigenvalues --- 0.24988 0.24990 0.24991 0.24992 0.24993 Eigenvalues --- 0.24994 0.24995 0.24995 0.24995 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.24998 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25004 0.30507 0.30575 Eigenvalues --- 0.30577 0.30665 0.30710 0.30773 0.30798 Eigenvalues --- 0.30843 0.30893 0.30924 0.30931 0.30941 Eigenvalues --- 0.30943 0.30954 0.30989 0.31021 0.31034 Eigenvalues --- 0.31057 0.31070 0.31084 0.31157 0.31201 Eigenvalues --- 0.31223 0.31423 0.32427 0.33284 0.33300 Eigenvalues --- 0.33314 0.33333 0.33340 0.33346 0.33372 Eigenvalues --- 0.33399 0.33440 0.33485 0.33509 0.33511 Eigenvalues --- 0.33521 0.33551 0.33580 0.33582 0.33585 Eigenvalues --- 0.33592 0.33603 0.33610 0.33622 0.33628 Eigenvalues --- 0.33634 0.33643 0.33652 0.33653 0.33655 Eigenvalues --- 0.33659 0.33674 0.33676 0.33679 0.33689 Eigenvalues --- 0.33702 0.33707 0.33710 0.33713 0.33718 Eigenvalues --- 0.33724 0.33731 0.33736 0.33741 0.33743 Eigenvalues --- 0.33746 0.33749 0.33754 0.33759 0.33762 Eigenvalues --- 0.33770 0.33775 0.33784 0.33791 0.33794 Eigenvalues --- 0.33801 0.33814 0.33819 0.33827 0.33862 Eigenvalues --- 0.33889 0.33923 0.33925 0.33946 0.33951 Eigenvalues --- 0.33982 0.33990 0.34027 0.34083 0.34108 Eigenvalues --- 0.34141 0.34195 0.34310 0.34407 0.34439 Eigenvalues --- 0.34445 0.34453 0.34462 0.34469 0.34472 Eigenvalues --- 0.34473 0.34475 0.34479 0.34485 0.34522 Eigenvalues --- 0.34532 0.34535 0.34541 0.34545 0.34596 Eigenvalues --- 0.38137 0.38741 0.38867 0.38886 0.39122 Eigenvalues --- 0.39190 0.39262 0.39308 0.39692 0.39702 Eigenvalues --- 0.39740 0.39816 0.39924 0.40035 0.40391 Eigenvalues --- 0.40478 0.42368 0.42409 0.42438 0.42501 Eigenvalues --- 0.42558 0.42565 0.42790 0.42883 0.43780 Eigenvalues --- 0.44056 0.44097 0.44125 0.44156 0.44238 Eigenvalues --- 0.44354 0.44423 0.44516 0.44585 0.44618 Eigenvalues --- 0.44666 0.44669 0.44696 0.44713 0.44719 Eigenvalues --- 0.45151 0.45254 0.45325 0.45348 0.45356 Eigenvalues --- 0.45415 0.45477 0.45496 0.47663 0.57870 Eigenvalues --- 0.68734 0.80433 RFO step: Lambda=-2.70005351D-04 EMin= 2.17356611D-03 Quartic linear search produced a step of 0.00976. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.06535482 RMS(Int)= 0.00049948 Iteration 2 RMS(Cart)= 0.00122816 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000710 ITry= 1 IFail=0 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61112 -0.00047 0.00000 -0.00507 -0.00507 4.60605 R2 3.52764 -0.00024 0.00000 -0.00315 -0.00315 3.52449 R3 3.53396 -0.00004 0.00000 -0.00252 -0.00252 3.53144 R4 4.32933 -0.00032 -0.00001 -0.01442 -0.01445 4.31488 R5 4.31140 -0.00011 0.00000 -0.00337 -0.00337 4.30803 R6 3.52406 -0.00020 0.00000 -0.00376 -0.00377 3.52029 R7 3.51895 -0.00022 0.00000 -0.00336 -0.00336 3.51559 R8 4.75564 -0.00037 -0.00001 -0.01195 -0.01195 4.74369 R9 2.68531 -0.00003 0.00000 -0.00160 -0.00160 2.68371 R10 2.67751 0.00021 0.00000 0.00022 0.00022 2.67773 R11 2.65066 0.00003 0.00000 -0.00138 -0.00138 2.64927 R12 2.85592 0.00013 0.00000 0.00070 0.00070 2.85663 R13 2.06036 -0.00001 0.00000 -0.00065 -0.00065 2.05971 R14 2.63585 0.00000 0.00000 -0.00163 -0.00163 2.63422 R15 2.64032 0.00005 0.00000 -0.00132 -0.00132 2.63900 R16 2.85513 0.00010 0.00000 0.00006 0.00006 2.85518 R17 2.06024 -0.00001 0.00000 -0.00069 -0.00069 2.05955 R18 2.64233 0.00008 0.00000 -0.00099 -0.00099 2.64134 R19 2.83929 0.00018 0.00000 -0.00052 -0.00052 2.83877 R20 2.07279 -0.00007 0.00000 -0.00105 -0.00105 2.07174 R21 2.06960 -0.00015 0.00000 -0.00151 -0.00151 2.06809 R22 2.06685 -0.00021 0.00000 -0.00170 -0.00170 2.06515 R23 2.08051 -0.00012 0.00000 -0.00156 -0.00156 2.07896 R24 2.07406 -0.00010 0.00000 -0.00138 -0.00138 2.07268 R25 2.07507 -0.00011 0.00000 -0.00143 -0.00143 2.07363 R26 2.06420 -0.00013 0.00000 -0.00186 -0.00186 2.06234 R27 2.07041 -0.00011 0.00000 -0.00148 -0.00148 2.06893 R28 2.07550 -0.00012 0.00000 -0.00179 -0.00179 2.07371 R29 2.66585 0.00017 0.00000 -0.00038 -0.00038 2.66547 R30 2.69207 0.00037 0.00000 0.00157 0.00157 2.69364 R31 2.65273 0.00004 0.00000 -0.00142 -0.00142 2.65131 R32 2.84902 -0.00011 0.00000 0.00021 0.00021 2.84924 R33 2.06136 -0.00001 0.00000 -0.00066 -0.00066 2.06070 R34 2.63242 -0.00010 0.00000 -0.00208 -0.00208 2.63034 R35 2.64693 -0.00002 0.00000 -0.00144 -0.00144 2.64549 R36 2.85593 0.00010 0.00000 0.00001 0.00001 2.85594 R37 2.06120 -0.00001 0.00000 -0.00069 -0.00069 2.06051 R38 2.64028 -0.00002 0.00000 -0.00145 -0.00145 2.63883 R39 2.85998 0.00020 0.00000 0.00067 0.00067 2.86065 R40 2.06148 -0.00023 0.00000 -0.00187 -0.00187 2.05961 R41 2.07251 -0.00012 0.00000 -0.00143 -0.00143 2.07108 R42 2.07427 -0.00015 0.00000 -0.00121 -0.00121 2.07306 R43 2.07886 -0.00012 0.00000 -0.00151 -0.00151 2.07735 R44 2.07751 -0.00012 0.00000 -0.00151 -0.00151 2.07600 R45 2.07322 -0.00010 0.00000 -0.00136 -0.00136 2.07186 R46 2.07405 -0.00009 0.00000 -0.00149 -0.00149 2.07257 R47 2.07234 -0.00012 0.00000 -0.00147 -0.00148 2.07087 R48 2.08002 -0.00013 0.00000 -0.00207 -0.00207 2.07795 R49 2.66681 0.00011 0.00000 -0.00120 -0.00120 2.66562 R50 2.69411 0.00019 0.00000 -0.00027 -0.00027 2.69384 R51 2.65132 0.00002 0.00000 -0.00142 -0.00142 2.64990 R52 2.84620 0.00007 0.00000 -0.00065 -0.00065 2.84555 R53 2.06248 0.00000 0.00000 -0.00065 -0.00065 2.06184 R54 2.63375 -0.00001 0.00000 -0.00160 -0.00160 2.63216 R55 2.64616 0.00002 0.00000 -0.00139 -0.00139 2.64478 R56 2.85636 0.00010 0.00000 0.00006 0.00006 2.85642 R57 2.06179 -0.00001 0.00000 -0.00069 -0.00069 2.06110 R58 2.64186 0.00003 0.00000 -0.00128 -0.00128 2.64058 R59 2.86249 0.00019 0.00000 0.00082 0.00082 2.86331 R60 2.07634 -0.00012 0.00000 -0.00163 -0.00163 2.07470 R61 2.07590 -0.00011 0.00000 -0.00147 -0.00147 2.07443 R62 2.06368 -0.00016 0.00000 -0.00173 -0.00174 2.06194 R63 2.08058 -0.00012 0.00000 -0.00155 -0.00155 2.07903 R64 2.07629 -0.00011 0.00000 -0.00148 -0.00148 2.07480 R65 2.07410 -0.00010 0.00000 -0.00141 -0.00141 2.07269 R66 2.07590 -0.00011 0.00000 -0.00154 -0.00154 2.07436 R67 2.07344 -0.00010 0.00000 -0.00141 -0.00141 2.07203 R68 2.07759 -0.00012 0.00000 -0.00151 -0.00151 2.07608 R69 2.68955 0.00023 0.00000 0.00037 0.00038 2.68992 R70 2.68572 0.00001 0.00000 -0.00094 -0.00094 2.68478 R71 2.64714 0.00007 0.00000 -0.00109 -0.00109 2.64605 R72 2.86262 0.00013 0.00000 0.00042 0.00042 2.86304 R73 2.06131 -0.00001 0.00000 -0.00071 -0.00071 2.06059 R74 2.63981 0.00003 0.00000 -0.00141 -0.00141 2.63840 R75 2.63989 -0.00003 0.00000 -0.00177 -0.00178 2.63812 R76 2.85618 0.00010 0.00000 0.00007 0.00007 2.85625 R77 2.06158 -0.00001 0.00000 -0.00069 -0.00069 2.06089 R78 2.64689 0.00002 0.00000 -0.00134 -0.00134 2.64555 R79 2.85283 0.00018 0.00000 0.00106 0.00106 2.85388 R80 2.07627 -0.00013 0.00000 -0.00169 -0.00170 2.07457 R81 2.07465 -0.00010 0.00000 -0.00134 -0.00134 2.07331 R82 2.07555 -0.00010 0.00000 -0.00136 -0.00136 2.07419 R83 2.07504 -0.00011 0.00000 -0.00143 -0.00143 2.07361 R84 2.08150 -0.00012 0.00000 -0.00153 -0.00153 2.07997 R85 2.07506 -0.00011 0.00000 -0.00144 -0.00144 2.07362 R86 2.07277 -0.00005 0.00000 -0.00116 -0.00116 2.07162 R87 2.06977 -0.00016 0.00000 -0.00152 -0.00152 2.06825 R88 2.06776 -0.00015 0.00000 -0.00155 -0.00155 2.06621 R89 2.07466 -0.00010 0.00000 -0.00141 -0.00141 2.07325 R90 2.85602 0.00011 0.00000 0.00017 0.00017 2.85619 R91 2.08096 -0.00012 0.00000 -0.00155 -0.00155 2.07941 R92 2.07560 -0.00011 0.00000 -0.00148 -0.00148 2.07413 R93 2.63582 -0.00006 0.00000 -0.00197 -0.00197 2.63385 R94 2.63965 -0.00004 0.00000 -0.00181 -0.00181 2.63784 R95 2.65224 0.00008 0.00000 -0.00102 -0.00102 2.65122 R96 2.06145 -0.00002 0.00000 -0.00074 -0.00074 2.06071 R97 2.06133 -0.00001 0.00000 -0.00067 -0.00067 2.06065 R98 2.64334 0.00003 0.00000 -0.00133 -0.00133 2.64201 R99 2.68675 0.00024 0.00000 0.00051 0.00051 2.68726 R100 2.85696 0.00015 0.00000 0.00026 0.00026 2.85722 R101 2.69867 0.00028 0.00000 0.00048 0.00048 2.69915 R102 2.86376 0.00019 0.00000 0.00075 0.00075 2.86451 R103 3.51124 -0.00002 0.00000 -0.00077 -0.00077 3.51047 R104 2.07612 -0.00013 0.00000 -0.00177 -0.00177 2.07435 R105 2.07419 -0.00009 0.00000 -0.00131 -0.00131 2.07288 R106 2.07015 -0.00021 0.00000 -0.00213 -0.00213 2.06802 R107 2.07517 -0.00012 0.00000 -0.00157 -0.00157 2.07360 R108 2.07354 -0.00011 0.00000 -0.00147 -0.00147 2.07207 R109 2.07809 -0.00012 0.00000 -0.00153 -0.00153 2.07656 R110 4.33659 0.00034 0.00000 -0.00086 -0.00086 4.33573 R111 3.50673 -0.00016 0.00000 -0.00294 -0.00294 3.50380 R112 4.38349 -0.00010 0.00000 -0.00655 -0.00655 4.37694 R113 2.69037 0.00024 0.00000 0.00003 0.00003 2.69040 R114 2.68278 0.00005 0.00000 -0.00100 -0.00100 2.68178 R115 3.50811 0.00005 0.00000 0.00014 0.00014 3.50825 R116 3.55492 0.00002 0.00000 0.00070 0.00071 3.55563 R117 2.64145 0.00001 0.00000 -0.00148 -0.00148 2.63997 R118 2.85199 0.00006 0.00000 0.00005 0.00005 2.85204 R119 2.65121 0.00003 0.00000 -0.00128 -0.00128 2.64993 R120 2.85072 0.00015 0.00000 0.00060 0.00060 2.85132 R121 2.69337 0.00041 0.00000 0.00206 0.00206 2.69544 R122 2.68541 0.00023 0.00000 0.00011 0.00011 2.68552 R123 2.68685 0.00025 0.00000 0.00077 0.00077 2.68762 R124 2.69344 0.00022 0.00000 0.00057 0.00057 2.69401 R125 2.06147 -0.00001 0.00000 -0.00065 -0.00065 2.06081 R126 2.64303 -0.00002 0.00000 -0.00158 -0.00158 2.64144 R127 2.06984 -0.00022 0.00000 -0.00172 -0.00172 2.06812 R128 2.07330 -0.00010 0.00000 -0.00139 -0.00140 2.07191 R129 2.07373 -0.00013 0.00000 -0.00165 -0.00165 2.07208 R130 2.63651 -0.00002 0.00000 -0.00152 -0.00152 2.63499 R131 2.06124 -0.00001 0.00000 -0.00068 -0.00068 2.06056 R132 2.07287 -0.00004 0.00000 -0.00096 -0.00096 2.07191 R133 2.07284 -0.00013 0.00000 -0.00151 -0.00151 2.07132 R134 2.06589 -0.00019 0.00000 -0.00169 -0.00169 2.06419 R135 2.64135 0.00004 0.00000 -0.00117 -0.00117 2.64018 R136 2.85815 0.00017 0.00000 0.00071 0.00071 2.85887 R137 2.65158 0.00005 0.00000 -0.00136 -0.00136 2.65022 R138 2.85799 0.00014 0.00000 0.00020 0.00020 2.85819 R139 2.65168 0.00010 0.00000 -0.00097 -0.00097 2.65071 R140 2.85121 0.00011 0.00000 -0.00023 -0.00023 2.85098 R141 2.64504 0.00003 0.00000 -0.00142 -0.00142 2.64362 R142 2.85238 0.00017 0.00000 0.00052 0.00052 2.85290 R143 2.85596 0.00010 0.00000 0.00009 0.00009 2.85605 R144 2.05937 -0.00002 0.00000 -0.00071 -0.00071 2.05867 R145 2.63644 -0.00008 0.00000 -0.00216 -0.00216 2.63428 R146 2.07271 -0.00015 0.00000 -0.00211 -0.00211 2.07060 R147 2.06945 -0.00012 0.00000 -0.00142 -0.00142 2.06803 R148 2.07420 -0.00022 0.00000 -0.00224 -0.00224 2.07196 R149 2.63516 -0.00011 0.00000 -0.00233 -0.00234 2.63283 R150 2.06049 -0.00001 0.00000 -0.00074 -0.00074 2.05975 R151 2.07071 -0.00017 0.00000 -0.00201 -0.00201 2.06870 R152 2.07352 -0.00009 0.00000 -0.00127 -0.00127 2.07225 R153 2.06833 -0.00020 0.00000 -0.00210 -0.00210 2.06623 R154 2.06014 -0.00002 0.00000 -0.00076 -0.00076 2.05938 R155 2.63439 -0.00004 0.00000 -0.00200 -0.00200 2.63239 R156 2.06564 -0.00023 0.00000 -0.00240 -0.00241 2.06323 R157 2.07309 -0.00011 0.00000 -0.00142 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0.00720 2.40377 A2 1.64923 0.00000 0.00000 0.00239 0.00236 1.65159 A3 1.57056 -0.00002 0.00000 -0.00729 -0.00730 1.56327 A4 1.79979 0.00001 0.00000 0.00374 0.00368 1.80347 A5 1.76886 0.00000 0.00000 -0.00162 -0.00156 1.76730 A6 2.40938 0.00021 -0.00001 -0.00413 -0.00415 2.40523 A7 2.47084 0.00013 0.00000 0.00377 0.00376 2.47460 A8 1.69312 0.00015 0.00000 0.00026 0.00024 1.69336 A9 1.83847 -0.00013 0.00000 0.00281 0.00279 1.84126 A10 2.00509 -0.00004 0.00001 0.01053 0.01052 2.01560 A11 1.42051 0.00006 0.00000 0.00115 0.00108 1.42160 A12 2.12440 0.00020 0.00000 0.00456 0.00451 2.12891 A13 2.08142 -0.00013 0.00000 -0.00505 -0.00506 2.07636 A14 2.11812 0.00014 0.00000 0.00607 0.00607 2.12419 A15 2.08162 0.00000 0.00000 -0.00056 -0.00056 2.08105 A16 2.07234 0.00003 0.00000 0.00084 0.00084 2.07318 A17 2.16983 -0.00013 0.00000 -0.00189 -0.00190 2.16794 A18 2.04093 0.00010 0.00000 0.00111 0.00110 2.04203 A19 2.06224 0.00001 0.00000 0.00040 0.00040 2.06263 A20 2.14108 0.00005 0.00000 0.00026 0.00026 2.14135 A21 2.07976 -0.00005 0.00000 -0.00065 -0.00065 2.07912 A22 2.05383 -0.00007 0.00000 -0.00102 -0.00102 2.05281 A23 2.11539 0.00002 0.00000 0.00043 0.00043 2.11582 A24 2.11359 0.00004 0.00000 0.00065 0.00065 2.11424 A25 2.08607 -0.00008 0.00000 -0.00120 -0.00120 2.08487 A26 2.13065 0.00010 0.00000 0.00152 0.00152 2.13217 A27 2.06645 -0.00002 0.00000 -0.00032 -0.00032 2.06613 A28 2.08682 -0.00011 0.00000 -0.00103 -0.00103 2.08579 A29 2.12929 0.00020 0.00000 0.00344 0.00344 2.13273 A30 2.06707 -0.00009 0.00000 -0.00240 -0.00240 2.06467 A31 1.94529 -0.00004 0.00000 -0.00113 -0.00113 1.94416 A32 1.91987 0.00009 0.00000 0.00150 0.00150 1.92137 A33 1.95316 0.00002 0.00000 0.00053 0.00053 1.95369 A34 1.89424 -0.00004 0.00000 -0.00075 -0.00075 1.89350 A35 1.87407 -0.00004 0.00000 -0.00124 -0.00124 1.87284 A36 1.87462 0.00000 0.00000 0.00106 0.00106 1.87568 A37 1.93297 -0.00003 0.00000 -0.00060 -0.00060 1.93237 A38 1.94104 0.00000 0.00000 -0.00016 -0.00016 1.94088 A39 1.94033 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-0.00315 3.12099 D312 -0.02557 -0.00006 0.00000 -0.00468 -0.00469 -0.03026 D313 -0.00660 0.00001 0.00000 -0.00008 -0.00008 -0.00668 D314 3.12688 0.00003 0.00000 -0.00161 -0.00162 3.12526 D315 3.12951 0.00008 0.00000 0.00303 0.00302 3.13253 D316 -0.04018 0.00005 0.00000 -0.00230 -0.00232 -0.04250 D317 -0.02392 -0.00002 0.00000 -0.00027 -0.00026 -0.02419 D318 3.08956 -0.00006 0.00000 -0.00560 -0.00560 3.08396 D319 3.11045 0.00003 0.00000 -0.00240 -0.00241 3.10804 D320 -0.06866 0.00004 -0.00001 -0.00260 -0.00261 -0.07127 D321 -0.02870 -0.00001 0.00000 0.00328 0.00328 -0.02542 D322 3.07537 0.00001 0.00000 0.00308 0.00308 3.07845 D323 3.14070 -0.00004 0.00000 -0.00011 -0.00013 3.14057 D324 -0.05343 0.00001 0.00000 0.00349 0.00349 -0.04995 D325 -0.00321 -0.00001 0.00000 -0.00550 -0.00550 -0.00872 D326 3.08584 0.00005 -0.00001 -0.00190 -0.00189 3.08395 D327 0.01074 0.00001 0.00000 -0.00129 -0.00129 0.00945 D328 -3.12360 -0.00001 0.00000 -0.00151 -0.00151 -3.12511 D329 -3.13003 0.00003 0.00000 -0.00108 -0.00109 -3.13111 D330 0.01881 0.00000 0.00000 -0.00130 -0.00130 0.01751 D331 -0.01195 -0.00002 0.00000 0.00076 0.00077 -0.01118 D332 3.12235 0.00001 0.00000 0.00098 0.00098 3.12333 D333 3.13708 -0.00003 0.00000 0.00159 0.00159 3.13868 D334 -0.01180 0.00000 0.00000 0.00180 0.00181 -0.01000 D335 3.13911 0.00001 0.00000 0.00071 0.00071 3.13982 D336 0.03394 0.00000 0.00000 -0.00056 -0.00056 0.03338 D337 0.00510 -0.00002 0.00000 0.00209 0.00209 0.00719 D338 -3.10008 -0.00002 0.00000 0.00082 0.00082 -3.09926 D339 1.17632 0.00006 0.00001 0.02277 0.02279 1.19911 D340 -2.99499 0.00001 0.00001 0.01992 0.01993 -2.97506 D341 -0.92707 0.00001 0.00001 0.01989 0.01990 -0.90717 D342 -1.97321 0.00009 0.00001 0.02129 0.02131 -1.95190 D343 0.13866 0.00003 0.00001 0.01844 0.01845 0.15711 D344 2.20659 0.00004 0.00001 0.01841 0.01842 2.22501 D345 0.02974 0.00003 0.00000 0.00138 0.00138 0.03112 D346 -3.13414 0.00000 0.00000 -0.00117 -0.00117 -3.13531 D347 -3.08606 0.00006 0.00000 0.00622 0.00622 -3.07985 D348 0.03325 0.00003 0.00000 0.00367 0.00366 0.03691 D349 1.26533 0.00010 0.00001 0.02367 0.02368 1.28901 D350 -2.92552 0.00005 0.00001 0.02184 0.02185 -2.90367 D351 -0.83191 0.00005 0.00001 0.02179 0.02180 -0.81011 D352 -1.90376 0.00007 0.00001 0.01850 0.01851 -1.88525 D353 0.18857 0.00002 0.00001 0.01668 0.01669 0.20526 D354 2.28219 0.00002 0.00001 0.01662 0.01663 2.29882 D355 -3.13069 0.00002 0.00000 0.00000 -0.00001 -3.13070 D356 0.03434 0.00002 0.00000 0.00080 0.00079 0.03513 D357 0.04544 -0.00001 0.00000 0.00003 0.00003 0.04547 D358 -3.07271 0.00000 0.00000 0.00083 0.00083 -3.07188 D359 1.01690 -0.00004 -0.00001 -0.01051 -0.01051 1.00638 D360 3.11231 -0.00003 -0.00001 -0.01044 -0.01044 3.10187 D361 -1.07626 -0.00003 -0.00001 -0.01087 -0.01087 -1.08714 D362 -2.16120 -0.00002 -0.00001 -0.01064 -0.01064 -2.17185 D363 -0.06579 -0.00002 -0.00001 -0.01057 -0.01057 -0.07636 D364 2.02882 -0.00001 -0.00001 -0.01100 -0.01101 2.01782 D365 0.03236 0.00002 0.00000 0.00394 0.00394 0.03630 D366 -3.14127 0.00001 0.00000 0.00175 0.00175 -3.13952 D367 -3.06036 -0.00004 0.00000 0.00043 0.00044 -3.05992 D368 0.04919 -0.00005 0.00000 -0.00175 -0.00175 0.04744 D369 1.19967 0.00002 0.00001 0.01981 0.01982 1.21948 D370 -2.97858 -0.00001 0.00001 0.01835 0.01836 -2.96022 D371 -0.90755 0.00003 0.00001 0.01980 0.01981 -0.88774 D372 -1.99306 0.00008 0.00001 0.02341 0.02342 -1.96964 D373 0.11188 0.00005 0.00001 0.02196 0.02197 0.13385 D374 2.18292 0.00009 0.00001 0.02340 0.02341 2.20633 D375 -0.89702 0.00001 0.00000 -0.00130 -0.00130 -0.89832 D376 1.18113 0.00000 0.00000 -0.00150 -0.00150 1.17963 D377 -3.00433 0.00001 0.00000 -0.00129 -0.00129 -3.00562 D378 2.25210 -0.00001 0.00000 -0.00151 -0.00151 2.25058 D379 -1.95293 -0.00002 0.00000 -0.00172 -0.00172 -1.95465 D380 0.14479 -0.00002 0.00000 -0.00151 -0.00151 0.14328 D381 -0.02878 0.00000 0.00000 0.00156 0.00156 -0.02722 D382 3.07652 0.00002 0.00000 0.00413 0.00414 3.08065 D383 -3.13358 0.00000 0.00000 0.00025 0.00025 -3.13333 D384 -0.02828 0.00001 0.00000 0.00283 0.00283 -0.02545 D385 -0.00374 -0.00003 0.00000 -0.00199 -0.00199 -0.00573 D386 -3.10888 -0.00004 0.00000 -0.00458 -0.00458 -3.11346 D387 -3.12288 0.00001 0.00000 0.00057 0.00056 -3.12231 D388 0.05517 -0.00001 0.00000 -0.00203 -0.00203 0.05314 D389 -0.00633 -0.00001 0.00000 -0.00250 -0.00251 -0.00883 D390 -3.12471 -0.00003 0.00000 -0.00377 -0.00377 -3.12847 D391 -3.12429 -0.00001 0.00000 -0.00172 -0.00172 -3.12601 D392 0.04052 -0.00002 0.00000 -0.00298 -0.00298 0.03754 D393 -0.02758 -0.00001 0.00000 0.00009 0.00009 -0.02749 D394 3.09087 0.00001 0.00000 0.00135 0.00136 3.09223 D395 -3.13681 0.00000 0.00000 0.00227 0.00228 -3.13454 D396 -0.01836 0.00001 0.00000 0.00354 0.00354 -0.01482 D397 -1.43350 -0.00001 0.00000 -0.00246 -0.00246 -1.43597 D398 0.64568 -0.00001 0.00000 -0.00236 -0.00237 0.64332 D399 2.76379 -0.00001 0.00000 -0.00254 -0.00254 2.76125 D400 1.67044 0.00000 0.00000 0.00017 0.00017 1.67061 D401 -2.53356 0.00000 0.00000 0.00027 0.00027 -2.53329 D402 -0.41546 0.00000 0.00000 0.00010 0.00010 -0.41536 D403 1.74159 0.00001 0.00000 -0.00047 -0.00047 1.74112 D404 -2.46234 0.00001 0.00000 -0.00042 -0.00042 -2.46275 D405 -0.34845 0.00000 0.00000 -0.00067 -0.00067 -0.34912 D406 -1.37592 -0.00001 0.00000 -0.00176 -0.00176 -1.37768 D407 0.70334 -0.00001 0.00000 -0.00170 -0.00170 0.70164 D408 2.81723 -0.00001 0.00000 -0.00195 -0.00195 2.81527 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.284215 0.001800 NO RMS Displacement 0.065324 0.001200 NO Predicted change in Energy=-1.421212D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 16:04:50 2016, MaxMem= 2147483648 cpu: 162.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.77D-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 15 0 -0.513200 0.082049 1.702178 2 15 0 3.404250 0.714179 1.285166 3 14 0 1.687878 -0.774792 1.100451 4 6 0 -1.227479 1.598008 2.520830 5 6 0 -2.531114 1.528066 3.079844 6 6 0 -3.092759 2.688692 3.630229 7 1 0 -4.097634 2.626174 4.047737 8 6 0 -2.425826 3.912643 3.647513 9 6 0 -1.143301 3.958860 3.096871 10 1 0 -0.594050 4.900206 3.096004 11 6 0 -0.533976 2.833621 2.534531 12 6 0 -3.375484 0.274654 3.113264 13 1 0 -3.046568 -0.408071 3.905482 14 1 0 -4.424159 0.532538 3.290616 15 1 0 -3.327845 -0.275005 2.169925 16 6 0 -3.079898 5.153228 4.209608 17 1 0 -3.548868 5.743098 3.408097 18 1 0 -3.862464 4.895723 4.933680 19 1 0 -2.343937 5.799433 4.704472 20 6 0 0.846731 2.982941 1.961818 21 1 0 0.886041 2.594102 0.942851 22 1 0 1.160855 4.031595 1.944314 23 1 0 1.578084 2.416124 2.551768 24 6 0 -0.875618 -1.280938 2.928217 25 6 0 -1.676676 -2.407058 2.645935 26 6 0 -1.810694 -3.410447 3.617376 27 1 0 -2.426606 -4.279410 3.383511 28 6 0 -1.185022 -3.334056 4.858394 29 6 0 -0.397920 -2.207168 5.123727 30 1 0 0.106135 -2.123650 6.086986 31 6 0 -0.222439 -1.182561 4.191340 32 6 0 -2.433448 -2.605269 1.357012 33 1 0 -2.058752 -1.980442 0.546414 34 1 0 -2.373936 -3.651134 1.034872 35 1 0 -3.494577 -2.360747 1.489893 36 6 0 -1.332256 -4.432071 5.886358 37 1 0 -0.367922 -4.925260 6.074117 38 1 0 -1.681812 -4.028814 6.846594 39 1 0 -2.045596 -5.194593 5.552062 40 6 0 0.665127 -0.018667 4.577522 41 1 0 0.103749 0.922769 4.615269 42 1 0 1.112835 -0.194186 5.562229 43 1 0 1.483733 0.124178 3.857377 44 6 0 3.942001 2.405448 0.718882 45 6 0 3.351248 3.172480 -0.306992 46 6 0 3.808193 4.475693 -0.550287 47 1 0 3.338276 5.052009 -1.348713 48 6 0 4.851418 5.045575 0.175677 49 6 0 5.449286 4.265939 1.172409 50 1 0 6.276474 4.681576 1.749126 51 6 0 5.016275 2.970348 1.466492 52 6 0 2.274654 2.650942 -1.221532 53 1 0 1.407613 3.324421 -1.225740 54 1 0 2.650135 2.587343 -2.251096 55 1 0 1.926793 1.657256 -0.934910 56 6 0 5.315546 6.460059 -0.086266 57 1 0 4.926719 7.149237 0.678087 58 1 0 6.410961 6.529374 -0.059219 59 1 0 4.969139 6.816187 -1.064116 60 6 0 5.725430 2.219759 2.575338 61 1 0 6.213428 1.310940 2.200022 62 1 0 6.487251 2.856561 3.040486 63 1 0 5.014938 1.896602 3.348464 64 6 0 4.765056 -0.441282 0.761620 65 6 0 5.169223 -1.458064 1.672115 66 6 0 6.153758 -2.375770 1.285913 67 1 0 6.447462 -3.153151 1.991908 68 6 0 6.780299 -2.315934 0.039644 69 6 0 6.410613 -1.282043 -0.822507 70 1 0 6.900176 -1.199711 -1.793543 71 6 0 5.421465 -0.347096 -0.494850 72 6 0 4.595360 -1.587541 3.068292 73 1 0 3.553319 -1.932121 3.043533 74 1 0 5.184687 -2.301432 3.657176 75 1 0 4.590760 -0.616412 3.579806 76 6 0 7.811002 -3.343350 -0.368498 77 1 0 8.349518 -3.734086 0.504092 78 1 0 7.334429 -4.198995 -0.870725 79 1 0 8.542344 -2.917264 -1.066842 80 6 0 5.105681 0.721266 -1.514466 81 1 0 5.483690 1.699691 -1.195776 82 1 0 5.558838 0.468716 -2.478174 83 1 0 4.027229 0.821040 -1.664427 84 1 0 -5.129928 6.447851 -3.315660 85 6 0 -5.255378 5.569894 -3.961510 86 6 0 -4.688761 4.328798 -3.311087 87 1 0 -4.746107 5.782786 -4.913427 88 1 0 -6.323831 5.449584 -4.182001 89 6 0 -3.697606 4.409787 -2.334534 90 6 0 -5.126964 3.055375 -3.678329 91 6 0 -3.138107 3.279381 -1.720168 92 1 0 -3.353363 5.394218 -2.015877 93 1 0 -5.907290 2.957742 -4.433738 94 6 0 -4.593845 1.892129 -3.115039 95 6 0 -3.579048 1.986161 -2.114305 96 6 0 -2.111967 3.552311 -0.643777 97 6 0 -5.144968 0.567611 -3.604601 98 15 0 -2.963752 0.334783 -1.526714 99 1 0 -1.089525 3.373501 -1.000961 100 1 0 -2.176218 4.597179 -0.316115 101 1 0 -2.243563 2.919591 0.239370 102 1 0 -5.699622 0.043795 -2.815901 103 1 0 -5.819417 0.726449 -4.454412 104 1 0 -4.334913 -0.105842 -3.917305 105 14 0 -0.921616 0.529956 -0.499230 106 6 0 -4.382700 -0.413823 -0.597213 107 15 0 0.516847 -1.189713 -1.080810 108 6 0 -4.678148 -1.783350 -0.850242 109 6 0 -5.226333 0.313562 0.282071 110 6 0 1.677832 -0.817302 -2.480797 111 6 0 -0.080601 -2.932781 -1.461633 112 6 0 -5.769847 -2.384472 -0.218989 113 6 0 -3.839399 -2.632821 -1.773652 114 6 0 -6.310230 -0.338317 0.887559 115 6 0 -5.016739 1.769242 0.619266 116 6 0 2.835927 -1.643482 -2.584498 117 6 0 1.475942 0.208181 -3.443709 118 6 0 -0.005072 -4.007424 -0.533102 119 6 0 -0.646970 -3.184475 -2.745468 120 1 0 -5.976042 -3.435385 -0.424743 121 6 0 -6.599566 -1.683341 0.660673 122 1 0 -2.834476 -2.790162 -1.369810 123 1 0 -4.297078 -3.618668 -1.917686 124 1 0 -3.711006 -2.153477 -2.751432 125 1 0 -6.944138 0.231626 1.567488 126 1 0 -5.321454 2.422810 -0.206632 127 1 0 -5.597812 2.041592 1.507865 128 1 0 -3.965006 1.982252 0.823368 129 6 0 3.736745 -1.430917 -3.631065 130 6 0 3.173997 -2.752811 -1.613001 131 6 0 2.437541 0.393267 -4.447652 132 6 0 0.263934 1.111097 -3.502072 133 6 0 -0.514096 -5.263454 -0.894817 134 6 0 0.635506 -3.918328 0.829916 135 6 0 -1.099652 -4.470081 -3.060662 136 6 0 -0.853483 -2.121585 -3.797505 137 6 0 -7.760632 -2.367973 1.344340 138 1 0 4.616226 -2.070840 -3.692718 139 6 0 3.569692 -0.410117 -4.565567 140 1 0 2.470655 -3.589029 -1.694461 141 1 0 4.185406 -3.124393 -1.804283 142 1 0 3.155606 -2.399024 -0.575377 143 1 0 2.275085 1.186665 -5.177148 144 1 0 0.275634 1.862551 -2.706099 145 1 0 0.236449 1.640580 -4.461964 146 1 0 -0.672984 0.556445 -3.401707 147 1 0 -0.456532 -6.071794 -0.166200 148 6 0 -1.060511 -5.523657 -2.149480 149 1 0 0.194417 -3.140928 1.456936 150 1 0 0.525807 -4.870023 1.362907 151 1 0 1.704336 -3.691441 0.751965 152 1 0 -1.526882 -4.637858 -4.049213 153 1 0 0.093324 -1.768719 -4.217675 154 1 0 -1.465774 -2.516210 -4.616288 155 1 0 -1.381971 -1.261522 -3.369600 156 1 0 -8.394322 -2.892372 0.616098 157 1 0 -7.406214 -3.119137 2.065096 158 1 0 -8.383341 -1.646626 1.886914 159 6 0 4.603350 -0.160146 -5.637268 160 6 0 -1.615757 -6.883378 -2.502203 161 1 0 5.430642 0.447441 -5.240089 162 1 0 5.033841 -1.101534 -6.001381 163 1 0 4.173282 0.381212 -6.488619 164 1 0 -2.712274 -6.890933 -2.414075 165 1 0 -1.370031 -7.155383 -3.536729 166 1 0 -1.221579 -7.658732 -1.834288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304676 0.0219564 0.0205857 Leave Link 202 at Wed May 11 16:05:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16866.5686370120 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= 166 NActive= 166 NUniq= 166 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= -0.4540781866 Hartrees. Nuclear repulsion after empirical dispersion term = 16866.1145588254 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 16:06:01 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.88D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2846052274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1856 1857 1866 1873 1891 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 16:22:11 2016, MaxMem= 2147483648 cpu: 7468.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 16:22:43 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016446 0.003948 -0.000230 Ang= -1.94 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20565482244 Leave Link 401 at Wed May 11 16:24:43 2016, MaxMem= 2147483648 cpu: 709.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.87472060271 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.87472060271 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.24D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 GapD= 0.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.92D-05 MaxDP=6.60D-03 OVMax= 2.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 9.92D-05 CP: 1.00D+00 E= -4739.89530249940 Delta-E= -0.020581896693 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89530249940 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 9.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 1.24D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02 0.994D+00 Coeff: 0.620D-02 0.994D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.72D-03 DE=-2.06D-02 OVMax= 6.29D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 9.89D-01 E= -4739.89494638474 Delta-E= 0.000356114670 Rises=F Damp=F DIIS: error= 2.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89530249940 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 9.78D-05 IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01 Coeff-Com: -0.134D-02 0.679D+00 0.322D+00 Coeff-En: 0.000D+00 0.762D+00 0.238D+00 Coeff: -0.506D-03 0.731D+00 0.270D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=1.28D-03 DE= 3.56D-04 OVMax= 4.30D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 9.98D-01 4.92D-01 E= -4739.89539417763 Delta-E= -0.000447792892 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89539417763 IErMin= 4 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 9.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.403D+00 0.179D+00 0.420D+00 Coeff: -0.138D-02 0.403D+00 0.179D+00 0.420D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.66D-04 DE=-4.48D-04 OVMax= 1.77D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89595789998 Delta-E= -0.000563722355 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89595789998 IErMin= 1 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.66D-04 DE=-5.64D-04 OVMax= 3.37D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -4739.89590980514 Delta-E= 0.000048094847 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89595789998 IErMin= 1 ErrMin= 4.99D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-05 BMatP= 2.14D-05 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.674D+00 0.326D+00 Coeff-En: 0.745D+00 0.255D+00 Coeff: 0.711D+00 0.289D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.08D-03 DE= 4.81D-05 OVMax= 3.12D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.56D-06 CP: 1.00D+00 9.68D-01 E= -4739.89597556538 Delta-E= -0.000065760247 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89597556538 IErMin= 3 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 2.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-01 0.257D+00 0.663D+00 Coeff: 0.800D-01 0.257D+00 0.663D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=4.55D-04 DE=-6.58D-05 OVMax= 1.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 9.90D-01 7.05D-01 E= -4739.89598231806 Delta-E= -0.000006752674 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89598231806 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 8.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.158D+00 0.494D+00 0.352D+00 Coeff: -0.492D-02 0.158D+00 0.494D+00 0.352D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.38D-04 DE=-6.75D-06 OVMax= 5.13D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 9.95D-01 7.52D-01 4.29D-01 E= -4739.89598623714 Delta-E= -0.000003919085 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89598623714 IErMin= 5 ErrMin= 5.31D-06 ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02 0.909D-01 0.292D+00 0.232D+00 0.393D+00 Coeff: -0.694D-02 0.909D-01 0.292D+00 0.232D+00 0.393D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.35D-05 DE=-3.92D-06 OVMax= 1.00D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 9.96D-01 7.49D-01 4.46D-01 7.15D-01 E= -4739.89598636583 Delta-E= -0.000000128686 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89598636583 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.387D-01 0.127D+00 0.107D+00 0.287D+00 0.444D+00 Coeff: -0.389D-02 0.387D-01 0.127D+00 0.107D+00 0.287D+00 0.444D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=2.06D-05 DE=-1.29D-07 OVMax= 3.96D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 9.96D-01 7.51D-01 4.41D-01 7.23D-01 CP: 6.31D-01 E= -4739.89598638891 Delta-E= -0.000000023087 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89598638891 IErMin= 7 ErrMin= 7.88D-07 ErrMax= 7.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.173D-01 0.574D-01 0.494D-01 0.157D+00 0.312D+00 Coeff-Com: 0.409D+00 Coeff: -0.194D-02 0.173D-01 0.574D-01 0.494D-01 0.157D+00 0.312D+00 Coeff: 0.409D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=4.64D-06 DE=-2.31D-08 OVMax= 2.00D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 9.96D-01 7.51D-01 4.43D-01 7.14D-01 CP: 6.92D-01 6.79D-01 E= -4739.89598639017 Delta-E= -0.000000001255 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89598639017 IErMin= 8 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-03 0.516D-02 0.175D-01 0.154D-01 0.596D-01 0.147D+00 Coeff-Com: 0.338D+00 0.419D+00 Coeff: -0.698D-03 0.516D-02 0.175D-01 0.154D-01 0.596D-01 0.147D+00 Coeff: 0.338D+00 0.419D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.20D-06 DE=-1.26D-09 OVMax= 1.12D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 9.96D-01 7.51D-01 4.42D-01 7.19D-01 CP: 6.70D-01 7.68D-01 5.46D-01 E= -4739.89598639149 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89598639149 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 8.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.151D-02 0.525D-02 0.469D-02 0.227D-01 0.658D-01 Coeff-Com: 0.195D+00 0.316D+00 0.389D+00 Coeff: -0.260D-03 0.151D-02 0.525D-02 0.469D-02 0.227D-01 0.658D-01 Coeff: 0.195D+00 0.316D+00 0.389D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.05D-06 DE=-1.32D-09 OVMax= 4.58D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.73D-09 CP: 1.00D+00 9.96D-01 7.51D-01 4.42D-01 7.19D-01 CP: 6.80D-01 7.60D-01 6.47D-01 5.33D-01 E= -4739.89598639273 Delta-E= -0.000000001241 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89598639273 IErMin=10 ErrMin= 5.48D-08 ErrMax= 5.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.477D-03 0.167D-02 0.150D-02 0.881D-02 0.286D-01 Coeff-Com: 0.972D-01 0.172D+00 0.279D+00 0.410D+00 Coeff: -0.103D-03 0.477D-03 0.167D-02 0.150D-02 0.881D-02 0.286D-01 Coeff: 0.972D-01 0.172D+00 0.279D+00 0.410D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=2.70D-07 DE=-1.24D-09 OVMax= 1.27D-06 SCF Done: E(RB97D) = -4739.89598639 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0031 KE= 4.725175126687D+03 PE=-4.485312330050D+04 EE= 1.852193762860D+04 Leave Link 502 at Wed May 11 16:44:55 2016, MaxMem= 2147483648 cpu: 9213.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 16:45:38 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 16:46:06 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 16:49:29 2016, MaxMem= 2147483648 cpu: 1327.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.54689777D-01-4.29916101D-01 3.11818277D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000307125 0.000647335 -0.000441483 2 15 -0.001033238 0.000051522 0.000706195 3 14 -0.000021878 -0.000906402 0.000464763 4 6 0.000419177 -0.000412394 0.000192562 5 6 -0.000233312 -0.000493099 0.000460584 6 6 -0.000400415 -0.000134414 0.000195945 7 1 -0.000205004 -0.000077035 0.000030112 8 6 -0.000245171 0.000207437 0.000402060 9 6 0.000162022 0.000313867 -0.000072263 10 1 0.000191103 0.000224093 -0.000022274 11 6 0.000137809 -0.000105593 -0.000147873 12 6 -0.001374933 0.000963617 -0.000320419 13 1 -0.000630494 0.000258364 0.000264727 14 1 -0.000647716 0.000559871 -0.000083491 15 1 -0.000991739 0.000345949 -0.000210004 16 6 0.000089289 -0.000188316 -0.000166419 17 1 -0.000119225 0.000208579 -0.000243674 18 1 -0.000225064 -0.000086942 0.000224221 19 1 0.000218520 0.000200515 0.000150119 20 6 0.000882914 -0.000598832 -0.000019749 21 1 0.000289428 -0.000651952 -0.001391753 22 1 0.000063331 0.000411711 0.000153750 23 1 0.000911898 -0.000509069 0.000326910 24 6 0.001141697 0.000063522 0.000382144 25 6 -0.000286321 0.000029998 0.000103232 26 6 -0.000547660 -0.000158307 -0.000155335 27 1 -0.000133679 -0.000149208 -0.000080038 28 6 -0.000191387 -0.000240354 0.000383252 29 6 0.000225531 0.000088015 0.000552893 30 1 0.000098821 0.000017028 0.000216547 31 6 0.000031613 -0.000034889 -0.000721060 32 6 -0.000783285 0.000065499 0.000717868 33 1 0.000131870 0.000450205 -0.000170392 34 1 0.000123878 -0.000006459 -0.000071031 35 1 -0.000415097 0.000279397 0.000153265 36 6 0.000051967 0.000208995 -0.000232415 37 1 0.000297258 -0.000156927 0.000080640 38 1 -0.000106943 0.000133510 0.000311476 39 1 -0.000229957 -0.000242800 -0.000080215 40 6 0.000128299 0.000029882 -0.000566918 41 1 -0.000300989 0.000386223 -0.000097065 42 1 0.000111735 -0.000105801 0.000325775 43 1 0.000270868 0.000086155 -0.000962845 44 6 -0.000486198 0.000164451 0.000627051 45 6 -0.000852027 0.000104410 0.000330895 46 6 -0.000264898 0.000328920 -0.000408573 47 1 -0.000096077 0.000107806 -0.000195468 48 6 0.000191727 0.000302009 -0.000102934 49 6 0.000535533 0.000158079 0.000275137 50 1 0.000196970 0.000130081 0.000052906 51 6 -0.000004997 -0.000182696 0.000597902 52 6 -0.000874553 -0.000065762 0.000149199 53 1 -0.000274487 0.000241374 -0.000095025 54 1 -0.000022518 -0.000042129 -0.000512843 55 1 -0.000463085 -0.000218622 0.000222074 56 6 -0.000114304 -0.000314978 0.000103297 57 1 -0.000099319 0.000268335 0.000220323 58 1 0.000341830 0.000033196 0.000000074 59 1 -0.000122634 0.000110108 -0.000342542 60 6 -0.000236139 0.000040154 -0.000185868 61 1 0.000186924 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-0.000330683 -0.000191150 -0.000154051 155 1 -0.000520407 -0.000556036 0.000543643 156 1 -0.000211856 -0.000202387 -0.000207626 157 1 0.000075733 -0.000246703 0.000261726 158 1 -0.000182483 0.000241500 0.000146227 159 6 -0.000087143 0.000025935 0.000202320 160 6 0.000063133 0.000249075 0.000102906 161 1 0.000261274 0.000171010 0.000039941 162 1 0.000144867 -0.000315724 -0.000088575 163 1 -0.000148744 0.000167125 -0.000279572 164 1 -0.000372287 -0.000078399 0.000018706 165 1 0.000056445 -0.000088656 -0.000325784 166 1 0.000130336 -0.000233022 0.000241632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454973 RMS 0.000377405 Leave Link 716 at Wed May 11 16:49:56 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.013017537 RMS 0.001365629 Search for a local minimum. Step number 12 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13656D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 DE= 1.98D-03 DEPred=-1.42D-04 R=-1.39D+01 Trust test=-1.39D+01 RLast= 2.34D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95043. Iteration 1 RMS(Cart)= 0.06166164 RMS(Int)= 0.00044403 Iteration 2 RMS(Cart)= 0.00118278 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000033 ITry= 1 IFail=0 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60605 0.00049 0.00482 0.00000 0.00482 4.61087 R2 3.52449 0.00087 0.00300 0.00000 0.00300 3.52748 R3 3.53144 -0.00037 0.00240 0.00000 0.00240 3.53384 R4 4.31488 -0.00112 0.01373 0.00000 0.01373 4.32861 R5 4.30803 -0.00240 0.00320 0.00000 0.00320 4.31124 R6 3.52029 -0.00024 0.00358 0.00000 0.00358 3.52387 R7 3.51559 0.00161 0.00319 0.00000 0.00319 3.51879 R8 4.74369 -0.00086 0.01135 0.00000 0.01135 4.75505 R9 2.68371 0.00454 0.00152 0.00000 0.00152 2.68524 R10 2.67773 0.00018 -0.00021 0.00000 -0.00021 2.67752 R11 2.64927 0.00094 0.00131 0.00000 0.00131 2.65059 R12 2.85663 0.00027 -0.00067 0.00000 -0.00067 2.85596 R13 2.05971 0.00021 0.00062 0.00000 0.00062 2.06033 R14 2.63422 0.00047 0.00155 0.00000 0.00155 2.63577 R15 2.63900 0.00006 0.00125 0.00000 0.00125 2.64026 R16 2.85518 0.00011 -0.00005 0.00000 -0.00005 2.85513 R17 2.05955 0.00029 0.00066 0.00000 0.00066 2.06021 R18 2.64134 -0.00001 0.00094 0.00000 0.00094 2.64228 R19 2.83877 0.00221 0.00050 0.00000 0.00050 2.83927 R20 2.07174 -0.00015 0.00100 0.00000 0.00100 2.07274 R21 2.06809 0.00074 0.00144 0.00000 0.00144 2.06952 R22 2.06515 -0.00004 0.00161 0.00000 0.00161 2.06677 R23 2.07896 0.00033 0.00148 0.00000 0.00148 2.08044 R24 2.07268 0.00033 0.00132 0.00000 0.00132 2.07399 R25 2.07363 0.00033 0.00136 0.00000 0.00136 2.07500 R26 2.06234 0.00154 0.00177 0.00000 0.00177 2.06411 R27 2.06893 0.00040 0.00141 0.00000 0.00141 2.07034 R28 2.07371 0.00105 0.00170 0.00000 0.00170 2.07541 R29 2.66547 0.00000 0.00036 0.00000 0.00036 2.66583 R30 2.69364 -0.00152 -0.00149 0.00000 -0.00149 2.69215 R31 2.65131 0.00053 0.00135 0.00000 0.00135 2.65266 R32 2.84924 -0.00018 -0.00020 0.00000 -0.00020 2.84903 R33 2.06070 0.00021 0.00063 0.00000 0.00063 2.06133 R34 2.63034 0.00101 0.00198 0.00000 0.00198 2.63232 R35 2.64549 0.00088 0.00137 0.00000 0.00137 2.64686 R36 2.85594 0.00010 -0.00001 0.00000 -0.00001 2.85593 R37 2.06051 0.00024 0.00066 0.00000 0.00066 2.06117 R38 2.63883 0.00060 0.00138 0.00000 0.00138 2.64021 R39 2.86065 0.00014 -0.00064 0.00000 -0.00064 2.86001 R40 2.05961 0.00042 0.00178 0.00000 0.00178 2.06139 R41 2.07108 0.00003 0.00136 0.00000 0.00136 2.07244 R42 2.07306 0.00048 0.00115 0.00000 0.00115 2.07421 R43 2.07735 0.00035 0.00144 0.00000 0.00144 2.07878 R44 2.07600 0.00035 0.00144 0.00000 0.00144 2.07744 R45 2.07186 0.00035 0.00130 0.00000 0.00130 2.07315 R46 2.07257 0.00048 0.00141 0.00000 0.00141 2.07398 R47 2.07087 0.00035 0.00140 0.00000 0.00140 2.07227 R48 2.07795 0.00085 0.00197 0.00000 0.00197 2.07992 R49 2.66562 0.00120 0.00114 0.00000 0.00114 2.66675 R50 2.69384 0.00014 0.00026 0.00000 0.00026 2.69409 R51 2.64990 0.00069 0.00135 0.00000 0.00135 2.65125 R52 2.84555 0.00134 0.00062 0.00000 0.00062 2.84617 R53 2.06184 0.00024 0.00061 0.00000 0.00061 2.06245 R54 2.63216 0.00089 0.00152 0.00000 0.00152 2.63368 R55 2.64478 0.00083 0.00132 0.00000 0.00132 2.64610 R56 2.85642 0.00010 -0.00006 0.00000 -0.00006 2.85636 R57 2.06110 0.00023 0.00066 0.00000 0.00066 2.06176 R58 2.64058 0.00063 0.00122 0.00000 0.00122 2.64180 R59 2.86331 -0.00003 -0.00078 0.00000 -0.00078 2.86253 R60 2.07470 0.00037 0.00155 0.00000 0.00155 2.07625 R61 2.07443 0.00048 0.00140 0.00000 0.00140 2.07583 R62 2.06194 0.00041 0.00165 0.00000 0.00165 2.06359 R63 2.07903 0.00036 0.00147 0.00000 0.00147 2.08050 R64 2.07480 0.00034 0.00141 0.00000 0.00141 2.07621 R65 2.07269 0.00038 0.00134 0.00000 0.00134 2.07403 R66 2.07436 0.00057 0.00146 0.00000 0.00146 2.07582 R67 2.07203 0.00034 0.00134 0.00000 0.00134 2.07337 R68 2.07608 0.00038 0.00143 0.00000 0.00143 2.07751 R69 2.68992 0.00057 -0.00036 0.00000 -0.00036 2.68956 R70 2.68478 0.00223 0.00089 0.00000 0.00089 2.68567 R71 2.64605 0.00034 0.00103 0.00000 0.00103 2.64708 R72 2.86304 0.00008 -0.00040 0.00000 -0.00040 2.86264 R73 2.06059 0.00025 0.00068 0.00000 0.00068 2.06127 R74 2.63840 0.00022 0.00134 0.00000 0.00134 2.63974 R75 2.63812 0.00045 0.00169 0.00000 0.00169 2.63980 R76 2.85625 0.00016 -0.00006 0.00000 -0.00006 2.85618 R77 2.06089 0.00026 0.00065 0.00000 0.00065 2.06155 R78 2.64555 0.00081 0.00127 0.00000 0.00127 2.64682 R79 2.85388 -0.00033 -0.00101 0.00000 -0.00101 2.85288 R80 2.07457 0.00042 0.00161 0.00000 0.00161 2.07618 R81 2.07331 0.00032 0.00128 0.00000 0.00128 2.07459 R82 2.07419 0.00037 0.00129 0.00000 0.00129 2.07549 R83 2.07361 0.00034 0.00136 0.00000 0.00136 2.07497 R84 2.07997 0.00037 0.00146 0.00000 0.00146 2.08143 R85 2.07362 0.00034 0.00137 0.00000 0.00137 2.07499 R86 2.07162 0.00016 0.00110 0.00000 0.00110 2.07271 R87 2.06825 0.00075 0.00145 0.00000 0.00145 2.06970 R88 2.06621 0.00006 0.00148 0.00000 0.00148 2.06768 R89 2.07325 0.00035 0.00134 0.00000 0.00134 2.07459 R90 2.85619 0.00013 -0.00016 0.00000 -0.00016 2.85603 R91 2.07941 0.00036 0.00147 0.00000 0.00147 2.08088 R92 2.07413 0.00035 0.00141 0.00000 0.00141 2.07553 R93 2.63385 0.00083 0.00188 0.00000 0.00188 2.63572 R94 2.63784 0.00104 0.00172 0.00000 0.00172 2.63956 R95 2.65122 0.00053 0.00097 0.00000 0.00097 2.65219 R96 2.06071 0.00029 0.00070 0.00000 0.00070 2.06141 R97 2.06065 0.00027 0.00064 0.00000 0.00064 2.06129 R98 2.64201 0.00078 0.00127 0.00000 0.00127 2.64327 R99 2.68726 -0.00078 -0.00048 0.00000 -0.00048 2.68678 R100 2.85722 0.00032 -0.00025 0.00000 -0.00025 2.85697 R101 2.69915 0.00061 -0.00045 0.00000 -0.00045 2.69870 R102 2.86451 0.00002 -0.00071 0.00000 -0.00071 2.86380 R103 3.51047 -0.00065 0.00073 0.00000 0.00073 3.51120 R104 2.07435 0.00061 0.00168 0.00000 0.00168 2.07603 R105 2.07288 0.00035 0.00124 0.00000 0.00124 2.07412 R106 2.06802 0.00057 0.00203 0.00000 0.00203 2.07005 R107 2.07360 0.00032 0.00149 0.00000 0.00149 2.07509 R108 2.07207 0.00036 0.00140 0.00000 0.00140 2.07346 R109 2.07656 0.00033 0.00145 0.00000 0.00145 2.07801 R110 4.33573 -0.00184 0.00082 0.00000 0.00082 4.33655 R111 3.50380 -0.00151 0.00279 0.00000 0.00279 3.50659 R112 4.37694 -0.00147 0.00622 0.00000 0.00622 4.38316 R113 2.69040 -0.00014 -0.00003 0.00000 -0.00003 2.69037 R114 2.68178 -0.00054 0.00095 0.00000 0.00095 2.68273 R115 3.50825 -0.00194 -0.00014 0.00000 -0.00014 3.50811 R116 3.55563 0.00068 -0.00067 0.00000 -0.00067 3.55496 R117 2.63997 0.00078 0.00141 0.00000 0.00141 2.64137 R118 2.85204 0.00117 -0.00005 0.00000 -0.00005 2.85199 R119 2.64993 0.00064 0.00122 0.00000 0.00122 2.65115 R120 2.85132 0.00012 -0.00057 0.00000 -0.00057 2.85075 R121 2.69544 -0.00251 -0.00196 0.00000 -0.00196 2.69347 R122 2.68552 0.00035 -0.00010 0.00000 -0.00010 2.68542 R123 2.68762 -0.00126 -0.00073 0.00000 -0.00073 2.68689 R124 2.69401 0.00124 -0.00054 0.00000 -0.00054 2.69347 R125 2.06081 0.00025 0.00062 0.00000 0.00062 2.06144 R126 2.64144 0.00129 0.00150 0.00000 0.00150 2.64295 R127 2.06812 0.00089 0.00164 0.00000 0.00164 2.06976 R128 2.07191 0.00035 0.00133 0.00000 0.00133 2.07324 R129 2.07208 0.00049 0.00157 0.00000 0.00157 2.07365 R130 2.63499 0.00112 0.00144 0.00000 0.00144 2.63643 R131 2.06056 0.00027 0.00064 0.00000 0.00064 2.06121 R132 2.07191 0.00052 0.00092 0.00000 0.00092 2.07283 R133 2.07132 0.00034 0.00144 0.00000 0.00144 2.07276 R134 2.06419 0.00092 0.00161 0.00000 0.00161 2.06580 R135 2.64018 0.00065 0.00111 0.00000 0.00111 2.64130 R136 2.85887 0.00067 -0.00068 0.00000 -0.00068 2.85819 R137 2.65022 0.00098 0.00129 0.00000 0.00129 2.65151 R138 2.85819 0.00019 -0.00019 0.00000 -0.00019 2.85800 R139 2.65071 0.00027 0.00093 0.00000 0.00093 2.65164 R140 2.85098 0.00001 0.00021 0.00000 0.00021 2.85119 R141 2.64362 0.00104 0.00135 0.00000 0.00135 2.64497 R142 2.85290 -0.00061 -0.00049 0.00000 -0.00049 2.85241 R143 2.85605 0.00012 -0.00008 0.00000 -0.00008 2.85597 R144 2.05867 0.00025 0.00067 0.00000 0.00067 2.05934 R145 2.63428 0.00133 0.00205 0.00000 0.00205 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-0.00010 0.00167 0.00000 0.00167 -1.37601 D407 0.70164 -0.00009 0.00162 0.00000 0.00162 0.70325 D408 2.81527 -0.00011 0.00185 0.00000 0.00185 2.81713 Item Value Threshold Converged? Maximum Force 0.013018 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.269806 0.001800 NO RMS Displacement 0.062083 0.001200 NO Predicted change in Energy=-1.782643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 16:50:41 2016, MaxMem= 2147483648 cpu: 91.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.53D-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 15 0 -0.501754 0.146901 1.702057 2 15 0 3.409472 0.738322 1.254288 3 14 0 1.689471 -0.754390 1.119267 4 6 0 -1.184302 1.700742 2.479324 5 6 0 -2.504288 1.691686 3.005345 6 6 0 -3.037660 2.887061 3.509294 7 1 0 -4.055678 2.872120 3.899322 8 6 0 -2.326154 4.086721 3.512606 9 6 0 -1.027467 4.072315 2.997561 10 1 0 -0.442914 4.992526 2.988576 11 6 0 -0.445791 2.909936 2.482207 12 6 0 -3.396866 0.472797 3.046163 13 1 0 -3.109124 -0.208192 3.856429 14 1 0 -4.438027 0.775833 3.199450 15 1 0 -3.355366 -0.094875 2.112260 16 6 0 -2.950514 5.365705 4.019657 17 1 0 -3.375339 5.948762 3.188037 18 1 0 -3.762780 5.157569 4.727774 19 1 0 -2.205620 6.000401 4.517638 20 6 0 0.956500 2.987949 1.948418 21 1 0 1.008791 2.572670 0.939515 22 1 0 1.314404 4.022888 1.915311 23 1 0 1.647129 2.406435 2.573755 24 6 0 -0.863067 -1.164213 2.985578 25 6 0 -1.689854 -2.285602 2.764283 26 6 0 -1.823014 -3.246567 3.778810 27 1 0 -2.461477 -4.111352 3.593402 28 6 0 -1.169761 -3.131274 5.003684 29 6 0 -0.352440 -2.011914 5.205823 30 1 0 0.175865 -1.900320 6.153514 31 6 0 -0.177073 -1.030525 4.226988 32 6 0 -2.479141 -2.515627 1.500518 33 1 0 -2.107239 -1.930113 0.658618 34 1 0 -2.447886 -3.574462 1.216585 35 1 0 -3.532278 -2.242333 1.645407 36 6 0 -1.317801 -4.182902 6.078937 37 1 0 -0.360176 -4.690686 6.266578 38 1 0 -1.637209 -3.733321 7.029930 39 1 0 -2.055452 -4.942330 5.791374 40 6 0 0.748143 0.126425 4.536791 41 1 0 0.211558 1.083810 4.538897 42 1 0 1.213763 -0.013249 5.519752 43 1 0 1.553273 0.210704 3.791081 44 6 0 3.943298 2.412559 0.630374 45 6 0 3.330594 3.156584 -0.400384 46 6 0 3.789325 4.450353 -0.690361 47 1 0 3.302467 5.008522 -1.491968 48 6 0 4.855371 5.031554 -0.006185 49 6 0 5.473759 4.274827 0.996645 50 1 0 6.318533 4.699599 1.540964 51 6 0 5.038655 2.990497 1.336538 52 6 0 2.227176 2.617065 -1.272056 53 1 0 1.363346 3.296001 -1.272171 54 1 0 2.574776 2.521973 -2.309741 55 1 0 1.881536 1.633050 -0.948447 56 6 0 5.321661 6.435078 -0.318263 57 1 0 4.956548 7.148895 0.436231 58 1 0 6.418551 6.497821 -0.320388 59 1 0 4.952929 6.766909 -1.297291 60 6 0 5.769625 2.263113 2.446120 61 1 0 6.236542 1.337620 2.082654 62 1 0 6.551761 2.904097 2.871809 63 1 0 5.076709 1.970819 3.248027 64 6 0 4.766281 -0.431954 0.747539 65 6 0 5.194395 -1.405713 1.693144 66 6 0 6.171793 -2.339788 1.326576 67 1 0 6.483753 -3.083951 2.060536 68 6 0 6.765569 -2.337642 0.062168 69 6 0 6.370238 -1.346750 -0.839632 70 1 0 6.833125 -1.310561 -1.826820 71 6 0 5.386999 -0.398351 -0.530498 72 6 0 4.646797 -1.472883 3.103953 73 1 0 3.602675 -1.814640 3.113166 74 1 0 5.245407 -2.163597 3.712061 75 1 0 4.654982 -0.479951 3.573293 76 6 0 7.785621 -3.383774 -0.324502 77 1 0 8.348790 -3.732782 0.551110 78 1 0 7.296584 -4.263321 -0.772185 79 1 0 8.497491 -2.991907 -1.062990 80 6 0 5.040451 0.618965 -1.590734 81 1 0 5.408461 1.616463 -1.321272 82 1 0 5.483134 0.329127 -2.549676 83 1 0 3.957684 0.695106 -1.728680 84 1 0 -5.226993 6.326684 -3.409898 85 6 0 -5.338736 5.437465 -4.043953 86 6 0 -4.756347 4.213762 -3.374967 87 1 0 -4.830647 5.645032 -4.998574 88 1 0 -6.405624 5.299157 -4.265169 89 6 0 -3.767797 4.323179 -2.397129 90 6 0 -5.176715 2.928709 -3.725635 91 6 0 -3.194133 3.208310 -1.766476 92 1 0 -3.437123 5.316755 -2.091479 93 1 0 -5.954349 2.808920 -4.481120 94 6 0 -4.627336 1.780951 -3.144806 95 6 0 -3.617271 1.904163 -2.142795 96 6 0 -2.171391 3.505335 -0.693419 97 6 0 -5.156675 0.441112 -3.615171 98 15 0 -2.979905 0.271954 -1.524729 99 1 0 -1.147159 3.314574 -1.041923 100 1 0 -2.235143 4.558452 -0.390828 101 1 0 -2.307971 2.893529 0.204904 102 1 0 -5.698004 -0.083187 -2.816500 103 1 0 -5.838398 0.577598 -4.464017 104 1 0 -4.335327 -0.221602 -3.924040 105 14 0 -0.934584 0.524714 -0.515323 106 6 0 -4.390430 -0.466652 -0.571756 107 15 0 0.503570 -1.214188 -1.051861 108 6 0 -4.661086 -1.848989 -0.778562 109 6 0 -5.249733 0.275860 0.280095 110 6 0 1.657067 -0.880648 -2.467652 111 6 0 -0.090111 -2.967189 -1.388687 112 6 0 -5.740997 -2.449904 -0.125561 113 6 0 -3.803551 -2.711929 -1.671691 114 6 0 -6.320781 -0.375360 0.910150 115 6 0 -5.069287 1.746462 0.563822 116 6 0 2.803264 -1.723006 -2.558312 117 6 0 1.462768 0.129164 -3.448441 118 6 0 0.031724 -4.024159 -0.445500 119 6 0 -0.693684 -3.246427 -2.649348 120 1 0 -5.926820 -3.511406 -0.294882 121 6 0 -6.583411 -1.733785 0.730922 122 1 0 -2.795842 -2.836770 -1.261144 123 1 0 -4.242654 -3.711030 -1.784098 124 1 0 -3.681956 -2.262328 -2.665270 125 1 0 -6.965776 0.206408 1.569882 126 1 0 -5.380531 2.363564 -0.287933 127 1 0 -5.661497 2.039881 1.439201 128 1 0 -4.022208 1.986134 0.766842 129 6 0 3.704192 -1.542836 -3.611626 130 6 0 3.122008 -2.816484 -1.563159 131 6 0 2.422946 0.283358 -4.459890 132 6 0 0.263540 1.048410 -3.512900 133 6 0 -0.473416 -5.293007 -0.767657 134 6 0 0.719290 -3.898174 0.891594 135 6 0 -1.143553 -4.542345 -2.927309 136 6 0 -0.945591 -2.201053 -3.708647 137 6 0 -7.729701 -2.416272 1.441061 138 1 0 4.575815 -2.194917 -3.662926 139 6 0 3.545920 -0.536572 -4.564855 140 1 0 2.391329 -3.632827 -1.614188 141 1 0 4.120620 -3.222109 -1.756591 142 1 0 3.126212 -2.434101 -0.534370 143 1 0 2.267797 1.065713 -5.203329 144 1 0 0.281781 1.800942 -2.716678 145 1 0 0.246959 1.576348 -4.474624 146 1 0 -0.681244 0.504794 -3.414399 147 1 0 -0.379885 -6.087973 -0.027571 148 6 0 -1.060794 -5.579795 -1.998916 149 1 0 0.282338 -3.119959 1.522594 150 1 0 0.651097 -4.844085 1.442961 151 1 0 1.779875 -3.647607 0.770732 152 1 0 -1.601468 -4.731725 -3.898451 153 1 0 -0.015031 -1.829198 -4.150647 154 1 0 -1.564345 -2.620299 -4.511223 155 1 0 -1.487889 -1.349637 -3.278105 156 1 0 -8.354123 -2.980164 0.733487 157 1 0 -7.359927 -3.133839 2.189005 158 1 0 -8.366548 -1.687594 1.958203 159 6 0 4.581378 -0.316845 -5.641440 160 6 0 -1.614698 -6.950590 -2.308011 161 1 0 5.417019 0.287766 -5.255309 162 1 0 5.000765 -1.269727 -5.990481 163 1 0 4.156672 0.215716 -6.501865 164 1 0 -2.708188 -6.966980 -2.182015 165 1 0 -1.402130 -7.239535 -3.346056 166 1 0 -1.190210 -7.710556 -1.639869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0305061 0.0219596 0.0205825 Leave Link 202 at Wed May 11 16:51:30 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.0030024212 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= 166 NActive= 166 NUniq= 166 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= -0.4565415157 Hartrees. Nuclear repulsion after empirical dispersion term = 16869.5464609056 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 16:51:40 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.79D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2824740837 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1853 1863 1876 1889 1889 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 17:07:41 2016, MaxMem= 2147483648 cpu: 7525.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 17:07:59 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000815 0.000196 -0.000014 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.015631 -0.003752 0.000216 Ang= 1.84 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.96D-02 Max alpha theta= 1.915 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 17:09:26 2016, MaxMem= 2147483648 cpu: 526.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89729024918 DIIS: error= 3.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89729024918 IErMin= 1 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 69.286 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=3.15D-03 OVMax= 1.24D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89730906124 Delta-E= -0.000018812058 Rises=F Damp=F DIIS: error= 8.19D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89730906124 IErMin= 2 ErrMin= 8.19D-06 ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-01 0.918D+00 Coeff: 0.823D-01 0.918D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.98D-04 DE=-1.88D-05 OVMax= 1.39D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89794468368 Delta-E= -0.000635622440 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89794468368 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.98D-04 DE=-6.36D-04 OVMax= 3.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -4739.89788540985 Delta-E= 0.000059273832 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89794468368 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: 0.688D+00 0.312D+00 Coeff-En: 0.770D+00 0.230D+00 Coeff: 0.730D+00 0.270D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.96D-06 MaxDP=1.19D-03 DE= 5.93D-05 OVMax= 3.09D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.88D-06 CP: 1.00D+00 9.57D-01 E= -4739.89796457988 Delta-E= -0.000079170029 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89796457988 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-01 0.212D+00 0.727D+00 Coeff: 0.607D-01 0.212D+00 0.727D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=4.35D-04 DE=-7.92D-05 OVMax= 7.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 9.79D-01 8.64D-01 E= -4739.89796737969 Delta-E= -0.000002799807 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89796737969 IErMin= 4 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-02 0.139D+00 0.555D+00 0.313D+00 Coeff: -0.754D-02 0.139D+00 0.555D+00 0.313D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=3.14D-04 DE=-2.80D-06 OVMax= 4.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 9.84D-01 8.33D-01 3.88D-01 E= -4739.89797119959 Delta-E= -0.000003819900 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89797119959 IErMin= 5 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-02 0.838D-01 0.346D+00 0.218D+00 0.360D+00 Coeff: -0.813D-02 0.838D-01 0.346D+00 0.218D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.14D-05 DE=-3.82D-06 OVMax= 9.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 9.85D-01 8.25D-01 4.16D-01 7.20D-01 E= -4739.89797132038 Delta-E= -0.000000120795 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89797132038 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.299D-01 0.131D+00 0.915D-01 0.263D+00 0.489D+00 Coeff: -0.363D-02 0.299D-01 0.131D+00 0.915D-01 0.263D+00 0.489D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=1.36D-05 DE=-1.21D-07 OVMax= 4.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 9.85D-01 8.33D-01 4.07D-01 7.43D-01 CP: 6.29D-01 E= -4739.89797133363 Delta-E= -0.000000013250 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89797133363 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.117D-01 0.540D-01 0.410D-01 0.152D+00 0.374D+00 Coeff-Com: 0.369D+00 Coeff: -0.166D-02 0.117D-01 0.540D-01 0.410D-01 0.152D+00 0.374D+00 Coeff: 0.369D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=6.82D-06 DE=-1.32D-08 OVMax= 2.17D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 9.85D-01 8.33D-01 4.10D-01 7.24D-01 CP: 6.85D-01 5.83D-01 E= -4739.89797133785 Delta-E= -0.000000004216 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89797133785 IErMin= 8 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 4.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-03 0.399D-02 0.194D-01 0.158D-01 0.686D-01 0.194D+00 Coeff-Com: 0.279D+00 0.419D+00 Coeff: -0.685D-03 0.399D-02 0.194D-01 0.158D-01 0.686D-01 0.194D+00 Coeff: 0.279D+00 0.419D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.54D-06 DE=-4.22D-09 OVMax= 1.11D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.85D-01 8.33D-01 4.10D-01 7.29D-01 CP: 6.79D-01 6.49D-01 5.98D-01 E= -4739.89797134076 Delta-E= -0.000000002914 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89797134076 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 5.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.985D-03 0.517D-02 0.467D-02 0.251D-01 0.801D-01 Coeff-Com: 0.145D+00 0.325D+00 0.414D+00 Coeff: -0.240D-03 0.985D-03 0.517D-02 0.467D-02 0.251D-01 0.801D-01 Coeff: 0.145D+00 0.325D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.00D-06 DE=-2.91D-09 OVMax= 3.90D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.16D-09 CP: 1.00D+00 9.85D-01 8.33D-01 4.10D-01 7.30D-01 CP: 6.84D-01 6.41D-01 6.84D-01 5.45D-01 E= -4739.89797134039 Delta-E= 0.000000000375 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89797134076 IErMin=10 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.348D-03 0.197D-02 0.194D-02 0.120D-01 0.402D-01 Coeff-Com: 0.793D-01 0.195D+00 0.293D+00 0.377D+00 Coeff: -0.113D-03 0.348D-03 0.197D-02 0.194D-02 0.120D-01 0.402D-01 Coeff: 0.793D-01 0.195D+00 0.293D+00 0.377D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.95D-09 MaxDP=3.45D-07 DE= 3.75D-10 OVMax= 8.56D-07 SCF Done: E(RB97D) = -4739.89797134 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0031 KE= 4.725045778800D+03 PE=-4.485986387887D+04 EE= 1.852537366783D+04 Leave Link 502 at Wed May 11 17:26:08 2016, MaxMem= 2147483648 cpu: 7636.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 17:26:25 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 17:26:46 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 17:29:52 2016, MaxMem= 2147483648 cpu: 1328.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.54900631D-01-4.18701693D-01-9.00431393D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000260984 0.000022831 -0.000022723 2 15 0.000140301 -0.000030162 -0.000356773 3 14 -0.000370889 0.000565467 -0.000360930 4 6 0.000041802 -0.000162450 -0.000375218 5 6 0.000055573 0.000041977 0.000070120 6 6 0.000076043 -0.000039228 0.000056066 7 1 -0.000002678 0.000029428 -0.000001392 8 6 -0.000086603 0.000078735 -0.000017044 9 6 0.000032947 -0.000068312 0.000056395 10 1 -0.000020076 0.000020272 -0.000006527 11 6 0.000105617 -0.000023215 0.000058750 12 6 -0.000232345 -0.000077957 -0.000146796 13 1 -0.000060788 0.000060670 -0.000014404 14 1 0.000090221 -0.000055820 -0.000025158 15 1 0.000019254 0.000051762 0.000195097 16 6 -0.000082547 0.000188678 0.000091016 17 1 0.000048849 -0.000063517 0.000060105 18 1 0.000069180 0.000012245 -0.000044360 19 1 -0.000054758 -0.000057274 -0.000030044 20 6 0.000213044 0.000138148 -0.000163731 21 1 0.000086002 -0.000022577 0.000059898 22 1 -0.000017348 -0.000083042 0.000002309 23 1 -0.000016019 0.000011859 -0.000070879 24 6 0.000080429 0.000021834 -0.000418024 25 6 -0.000120862 0.000086826 -0.000016702 26 6 0.000004857 0.000086698 0.000014130 27 1 0.000000878 -0.000008404 0.000020208 28 6 -0.000043944 -0.000110659 -0.000020674 29 6 0.000003992 0.000059541 -0.000041353 30 1 0.000002055 -0.000016717 0.000001331 31 6 0.000015292 -0.000001519 0.000126236 32 6 0.000056005 -0.000137809 -0.000094061 33 1 -0.000111014 -0.000059171 0.000182638 34 1 -0.000042169 0.000097754 0.000038512 35 1 0.000110815 -0.000052582 0.000039154 36 6 -0.000012705 -0.000145729 0.000165302 37 1 -0.000073354 0.000058644 -0.000026032 38 1 0.000022082 -0.000020892 -0.000087717 39 1 0.000053713 0.000050149 0.000023558 40 6 0.000129170 0.000066263 0.000044851 41 1 0.000047791 -0.000046954 0.000042233 42 1 -0.000000051 0.000050346 -0.000095381 43 1 -0.000024858 0.000073489 0.000060900 44 6 -0.000236582 -0.000149440 0.000129900 45 6 -0.000056832 -0.000021980 -0.000008801 46 6 0.000011728 -0.000055150 0.000032925 47 1 0.000011569 0.000015961 -0.000006256 48 6 -0.000024159 0.000075346 -0.000040292 49 6 -0.000023499 -0.000039545 -0.000009616 50 1 -0.000001887 0.000015897 -0.000006262 51 6 0.000075195 -0.000028665 0.000016388 52 6 -0.000178837 -0.000066410 -0.000097246 53 1 0.000067160 -0.000074099 -0.000013438 54 1 -0.000015485 0.000035486 0.000074140 55 1 -0.000017554 0.000141329 -0.000039087 56 6 0.000090443 0.000211320 -0.000036620 57 1 0.000020946 -0.000089870 -0.000049608 58 1 -0.000087098 -0.000019185 -0.000009189 59 1 0.000035349 -0.000025968 0.000067552 60 6 0.000121165 -0.000029507 0.000162932 61 1 -0.000013663 0.000060578 0.000055456 62 1 -0.000047976 -0.000072543 -0.000017100 63 1 0.000070676 -0.000014784 -0.000076122 64 6 -0.000363013 -0.000030828 0.000093520 65 6 -0.000032929 -0.000024506 0.000069166 66 6 -0.000060700 0.000026659 -0.000040340 67 1 0.000006058 -0.000014571 -0.000015267 68 6 0.000052807 -0.000071720 -0.000049963 69 6 0.000033495 0.000063293 0.000087709 70 1 0.000007053 -0.000024113 0.000000324 71 6 0.000093240 0.000093223 0.000096139 72 6 0.000036279 -0.000097577 0.000196743 73 1 0.000105090 0.000034139 0.000015072 74 1 -0.000042380 0.000065342 -0.000023995 75 1 -0.000029033 -0.000073455 -0.000023047 76 6 0.000161102 -0.000154076 -0.000061676 77 1 -0.000042023 0.000031951 -0.000065013 78 1 0.000020769 0.000080998 0.000041375 79 1 -0.000052932 -0.000023594 0.000068369 80 6 -0.000110951 -0.000030893 -0.000254713 81 1 0.000016914 -0.000033804 -0.000049835 82 1 -0.000065812 0.000051045 0.000077669 83 1 0.000137061 0.000057083 0.000062513 84 1 -0.000011236 -0.000066519 -0.000043790 85 6 -0.000100505 0.000192986 -0.000117730 86 6 -0.000001333 0.000061336 -0.000001528 87 1 -0.000021831 -0.000039462 0.000088767 88 1 0.000086557 0.000011129 0.000030016 89 6 0.000022112 -0.000041242 -0.000104519 90 6 0.000046792 -0.000012386 0.000042982 91 6 0.000050315 -0.000027384 -0.000005898 92 1 -0.000012826 0.000012049 -0.000021703 93 1 -0.000000618 0.000031184 -0.000012066 94 6 -0.000115275 -0.000004668 -0.000033075 95 6 0.000106976 -0.000180472 0.000151821 96 6 0.000082415 0.000024730 0.000267766 97 6 -0.000107381 -0.000158051 -0.000119335 98 15 -0.000302842 0.000483105 -0.000016024 99 1 -0.000081785 0.000094430 0.000011576 100 1 0.000016934 -0.000071813 0.000009723 101 1 0.000031827 0.000074200 -0.000147621 102 1 0.000018394 0.000039596 -0.000091739 103 1 0.000058029 -0.000035229 0.000060379 104 1 -0.000087801 0.000037986 0.000042765 105 14 0.000450536 -0.000952741 0.000651130 106 6 0.000332675 0.000005897 0.000006557 107 15 0.000035370 0.000312344 -0.000004436 108 6 0.000001807 -0.000082237 -0.000060404 109 6 -0.000021360 -0.000008620 -0.000046144 110 6 -0.000063617 0.000049699 0.000317817 111 6 0.000005595 0.000162887 0.000373635 112 6 -0.000000068 0.000093342 -0.000050237 113 6 0.000051869 -0.000166842 -0.000144045 114 6 -0.000001589 0.000007730 -0.000108686 115 6 0.000099705 0.000114638 0.000126221 116 6 -0.000014236 -0.000034881 -0.000032886 117 6 0.000006720 0.000028749 0.000038860 118 6 0.000022781 0.000024800 -0.000031116 119 6 0.000012263 0.000049396 -0.000011572 120 1 -0.000004526 -0.000006022 0.000025653 121 6 -0.000041257 -0.000027800 0.000059499 122 1 -0.000148348 0.000005593 -0.000076325 123 1 0.000061110 0.000062619 0.000001482 124 1 -0.000012181 -0.000039827 0.000090594 125 1 -0.000014637 -0.000017075 0.000013978 126 1 -0.000003398 0.000003848 0.000020306 127 1 0.000077977 0.000025561 -0.000083422 128 1 -0.000118152 0.000000987 -0.000064700 129 6 -0.000079028 -0.000030601 -0.000028567 130 6 0.000126570 -0.000071777 0.000147554 131 6 0.000062740 0.000012380 0.000066951 132 6 -0.000190028 0.000002245 -0.000012453 133 6 0.000024455 0.000039193 -0.000054882 134 6 0.000055414 -0.000030082 0.000190778 135 6 0.000141015 -0.000026849 -0.000014486 136 6 -0.000181063 0.000065659 -0.000106410 137 6 -0.000171095 -0.000110018 0.000089790 138 1 0.000012333 0.000021926 -0.000016280 139 6 0.000044233 0.000019520 -0.000044614 140 1 0.000083551 0.000002483 -0.000006764 141 1 -0.000097886 0.000005724 0.000065034 142 1 -0.000028160 -0.000151760 -0.000137740 143 1 0.000038004 -0.000000233 -0.000004598 144 1 0.000048274 -0.000011727 -0.000139587 145 1 -0.000071242 -0.000037353 0.000056174 146 1 0.000140093 0.000187002 0.000000643 147 1 -0.000041367 -0.000019947 -0.000020683 148 6 -0.000072403 -0.000045425 -0.000017989 149 1 0.000172109 -0.000159795 -0.000146549 150 1 0.000001614 0.000106972 0.000003189 151 1 -0.000092131 -0.000043364 0.000021377 152 1 -0.000031520 -0.000026719 0.000019022 153 1 -0.000087562 -0.000050276 -0.000014477 154 1 0.000029158 0.000095589 0.000067221 155 1 0.000126904 -0.000113076 -0.000104505 156 1 0.000053258 0.000062708 0.000044768 157 1 -0.000013039 0.000069661 -0.000072762 158 1 0.000036579 -0.000054175 -0.000032532 159 6 0.000119342 0.000000623 -0.000159913 160 6 -0.000069363 -0.000198029 -0.000056525 161 1 -0.000072931 -0.000044231 -0.000021628 162 1 -0.000038694 0.000068410 0.000027882 163 1 0.000031261 -0.000045876 0.000055934 164 1 0.000091714 0.000015052 -0.000001923 165 1 -0.000010239 0.000027990 0.000083630 166 1 -0.000025502 0.000047629 -0.000053893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952741 RMS 0.000113312 Leave Link 716 at Wed May 11 17:30:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000633082 RMS 0.000102970 Search for a local minimum. Step number 13 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10297D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00228 0.00245 0.00272 0.00295 Eigenvalues --- 0.00337 0.00403 0.00456 0.00523 0.00530 Eigenvalues --- 0.00532 0.00544 0.00557 0.00563 0.00571 Eigenvalues --- 0.00577 0.00578 0.00579 0.00579 0.00580 Eigenvalues --- 0.00585 0.00586 0.00591 0.00598 0.00599 Eigenvalues --- 0.00600 0.00607 0.00611 0.00620 0.00638 Eigenvalues --- 0.00685 0.00914 0.01068 0.01129 0.01153 Eigenvalues --- 0.01166 0.01227 0.01237 0.01256 0.01265 Eigenvalues --- 0.01286 0.01296 0.01303 0.01308 0.01311 Eigenvalues --- 0.01317 0.01324 0.01327 0.01335 0.01347 Eigenvalues --- 0.01357 0.01366 0.01386 0.01396 0.01408 Eigenvalues --- 0.01459 0.01462 0.01464 0.01467 0.01468 Eigenvalues --- 0.01468 0.01472 0.01473 0.01507 0.01589 Eigenvalues --- 0.01643 0.01728 0.01737 0.01762 0.01768 Eigenvalues --- 0.01791 0.01798 0.01833 0.01908 0.01920 Eigenvalues --- 0.01934 0.01940 0.01952 0.01956 0.01960 Eigenvalues --- 0.01996 0.02028 0.02029 0.02031 0.02031 Eigenvalues --- 0.02032 0.02032 0.02033 0.02035 0.02035 Eigenvalues --- 0.02035 0.02038 0.02041 0.02049 0.02049 Eigenvalues --- 0.02053 0.02054 0.02056 0.02060 0.02063 Eigenvalues --- 0.02063 0.02065 0.02066 0.02075 0.02079 Eigenvalues --- 0.02231 0.02688 0.03189 0.03577 0.04336 Eigenvalues --- 0.05048 0.06144 0.06796 0.06898 0.06916 Eigenvalues --- 0.06933 0.06953 0.06965 0.06998 0.07026 Eigenvalues --- 0.07040 0.07047 0.07048 0.07061 0.07062 Eigenvalues --- 0.07064 0.07064 0.07065 0.07066 0.07072 Eigenvalues --- 0.07075 0.07078 0.07084 0.07093 0.07094 Eigenvalues --- 0.07111 0.07113 0.07120 0.07122 0.07125 Eigenvalues --- 0.07134 0.07136 0.07146 0.07146 0.07146 Eigenvalues --- 0.07153 0.07153 0.07155 0.07161 0.07170 Eigenvalues --- 0.07183 0.07183 0.07185 0.07191 0.07200 Eigenvalues --- 0.07213 0.07215 0.07241 0.07259 0.07291 Eigenvalues --- 0.07619 0.07649 0.08298 0.08802 0.09865 Eigenvalues --- 0.10164 0.10672 0.12026 0.12557 0.14329 Eigenvalues --- 0.14644 0.15427 0.15546 0.15772 0.15917 Eigenvalues --- 0.15976 0.15979 0.15991 0.15993 0.15996 Eigenvalues --- 0.15996 0.15997 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16042 0.16047 Eigenvalues --- 0.16229 0.17012 0.17567 0.19856 0.20357 Eigenvalues --- 0.20870 0.20924 0.21065 0.21426 0.21543 Eigenvalues --- 0.21586 0.21784 0.21896 0.22707 0.23222 Eigenvalues --- 0.23408 0.23431 0.23435 0.23436 0.23439 Eigenvalues --- 0.23444 0.23460 0.23467 0.23473 0.23476 Eigenvalues --- 0.23477 0.23478 0.23480 0.23488 0.23495 Eigenvalues --- 0.24085 0.24254 0.24578 0.24885 0.24954 Eigenvalues --- 0.24970 0.24971 0.24974 0.24979 0.24980 Eigenvalues --- 0.24981 0.24981 0.24983 0.24985 0.24986 Eigenvalues --- 0.24988 0.24990 0.24991 0.24992 0.24993 Eigenvalues --- 0.24994 0.24994 0.24995 0.24995 0.24996 Eigenvalues --- 0.24997 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25002 0.30446 0.30510 0.30565 Eigenvalues --- 0.30577 0.30660 0.30741 0.30789 0.30813 Eigenvalues --- 0.30841 0.30918 0.30927 0.30935 0.30942 Eigenvalues --- 0.30944 0.30970 0.30991 0.31025 0.31053 Eigenvalues --- 0.31065 0.31081 0.31158 0.31175 0.31201 Eigenvalues --- 0.31380 0.32421 0.33168 0.33285 0.33301 Eigenvalues --- 0.33315 0.33334 0.33342 0.33362 0.33396 Eigenvalues --- 0.33440 0.33462 0.33487 0.33509 0.33511 Eigenvalues --- 0.33523 0.33555 0.33581 0.33583 0.33585 Eigenvalues --- 0.33597 0.33607 0.33614 0.33623 0.33628 Eigenvalues --- 0.33634 0.33644 0.33652 0.33653 0.33655 Eigenvalues --- 0.33666 0.33675 0.33678 0.33686 0.33702 Eigenvalues --- 0.33706 0.33710 0.33713 0.33713 0.33718 Eigenvalues --- 0.33726 0.33733 0.33736 0.33741 0.33743 Eigenvalues --- 0.33746 0.33749 0.33754 0.33761 0.33768 Eigenvalues --- 0.33775 0.33776 0.33787 0.33792 0.33795 Eigenvalues --- 0.33804 0.33815 0.33820 0.33860 0.33883 Eigenvalues --- 0.33889 0.33925 0.33947 0.33950 0.33977 Eigenvalues --- 0.33988 0.34014 0.34028 0.34083 0.34111 Eigenvalues --- 0.34180 0.34310 0.34407 0.34440 0.34445 Eigenvalues --- 0.34453 0.34462 0.34469 0.34472 0.34473 Eigenvalues --- 0.34475 0.34480 0.34485 0.34522 0.34531 Eigenvalues --- 0.34535 0.34541 0.34545 0.34596 0.37150 Eigenvalues --- 0.38189 0.38754 0.38854 0.39034 0.39157 Eigenvalues --- 0.39239 0.39284 0.39571 0.39694 0.39722 Eigenvalues --- 0.39805 0.39882 0.40055 0.40382 0.40391 Eigenvalues --- 0.41906 0.42378 0.42426 0.42524 0.42530 Eigenvalues --- 0.42585 0.42727 0.42813 0.42914 0.44006 Eigenvalues --- 0.44096 0.44121 0.44168 0.44175 0.44253 Eigenvalues --- 0.44416 0.44460 0.44522 0.44594 0.44631 Eigenvalues --- 0.44672 0.44674 0.44696 0.44718 0.44829 Eigenvalues --- 0.45151 0.45269 0.45339 0.45351 0.45366 Eigenvalues --- 0.45437 0.45482 0.45496 0.48592 0.62900 Eigenvalues --- 0.80827 0.89382 RFO step: Lambda=-5.57528212D-04 EMin= 1.95150391D-03 Quartic linear search produced a step of 0.96626. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.07506072 RMS(Int)= 0.00088814 Iteration 2 RMS(Cart)= 0.00219164 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 ITry= 1 IFail=0 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61087 -0.00047 -0.00024 -0.00564 -0.00589 4.60498 R2 3.52748 -0.00022 -0.00015 -0.00258 -0.00273 3.52475 R3 3.53384 -0.00008 -0.00012 -0.00174 -0.00186 3.53197 R4 4.32861 -0.00036 -0.00069 -0.01474 -0.01542 4.31319 R5 4.31124 -0.00026 -0.00016 -0.00441 -0.00457 4.30667 R6 3.52387 -0.00020 -0.00018 -0.00330 -0.00348 3.52040 R7 3.51879 -0.00013 -0.00016 -0.00236 -0.00252 3.51627 R8 4.75505 -0.00043 -0.00057 -0.01365 -0.01423 4.74081 R9 2.68524 0.00017 -0.00008 0.00016 0.00008 2.68532 R10 2.67752 0.00021 0.00001 0.00155 0.00157 2.67909 R11 2.65059 0.00007 -0.00007 -0.00010 -0.00017 2.65042 R12 2.85596 0.00013 0.00003 0.00151 0.00154 2.85750 R13 2.06033 0.00000 -0.00003 -0.00018 -0.00021 2.06012 R14 2.63577 0.00003 -0.00008 -0.00048 -0.00056 2.63521 R15 2.64026 0.00007 -0.00006 -0.00019 -0.00025 2.64000 R16 2.85513 0.00010 0.00000 0.00079 0.00079 2.85592 R17 2.06021 0.00000 -0.00003 -0.00021 -0.00024 2.05997 R18 2.64228 0.00008 -0.00005 0.00020 0.00015 2.64243 R19 2.83927 0.00031 -0.00002 0.00103 0.00100 2.84027 R20 2.07274 -0.00006 -0.00005 -0.00070 -0.00075 2.07199 R21 2.06952 -0.00011 -0.00007 -0.00112 -0.00119 2.06833 R22 2.06677 -0.00019 -0.00008 -0.00153 -0.00161 2.06516 R23 2.08044 -0.00010 -0.00007 -0.00120 -0.00127 2.07916 R24 2.07399 -0.00008 -0.00007 -0.00100 -0.00107 2.07292 R25 2.07500 -0.00009 -0.00007 -0.00106 -0.00112 2.07387 R26 2.06411 -0.00004 -0.00009 -0.00124 -0.00133 2.06278 R27 2.07034 -0.00008 -0.00007 -0.00109 -0.00116 2.06918 R28 2.07541 -0.00006 -0.00009 -0.00125 -0.00133 2.07408 R29 2.66583 0.00016 -0.00002 0.00098 0.00096 2.66679 R30 2.69215 0.00026 0.00008 0.00274 0.00281 2.69496 R31 2.65266 0.00006 -0.00007 -0.00020 -0.00027 2.65239 R32 2.84903 -0.00012 0.00001 0.00046 0.00047 2.84950 R33 2.06133 0.00000 -0.00003 -0.00019 -0.00022 2.06111 R34 2.63232 -0.00004 -0.00010 -0.00094 -0.00104 2.63128 R35 2.64686 0.00003 -0.00007 -0.00034 -0.00041 2.64645 R36 2.85593 0.00010 0.00000 0.00074 0.00074 2.85667 R37 2.06117 0.00000 -0.00003 -0.00022 -0.00026 2.06091 R38 2.64021 0.00001 -0.00007 -0.00028 -0.00035 2.63986 R39 2.86001 0.00021 0.00003 0.00174 0.00177 2.86178 R40 2.06139 -0.00021 -0.00009 -0.00172 -0.00181 2.05958 R41 2.07244 -0.00010 -0.00007 -0.00110 -0.00117 2.07127 R42 2.07421 -0.00012 -0.00006 -0.00093 -0.00099 2.07322 R43 2.07878 -0.00009 -0.00007 -0.00114 -0.00122 2.07757 R44 2.07744 -0.00009 -0.00007 -0.00114 -0.00121 2.07623 R45 2.07315 -0.00008 -0.00007 -0.00098 -0.00104 2.07211 R46 2.07398 -0.00006 -0.00007 -0.00103 -0.00110 2.07288 R47 2.07227 -0.00009 -0.00007 -0.00111 -0.00118 2.07109 R48 2.07992 -0.00005 -0.00010 -0.00148 -0.00158 2.07834 R49 2.66675 0.00018 -0.00006 0.00039 0.00034 2.66709 R50 2.69409 0.00018 -0.00001 0.00108 0.00107 2.69516 R51 2.65125 0.00006 -0.00007 -0.00020 -0.00027 2.65098 R52 2.84617 0.00014 -0.00003 0.00051 0.00048 2.84665 R53 2.06245 0.00001 -0.00003 -0.00016 -0.00020 2.06225 R54 2.63368 0.00003 -0.00008 -0.00042 -0.00050 2.63318 R55 2.64610 0.00006 -0.00007 -0.00023 -0.00029 2.64580 R56 2.85636 0.00010 0.00000 0.00079 0.00079 2.85715 R57 2.06176 0.00000 -0.00003 -0.00022 -0.00025 2.06150 R58 2.64180 0.00006 -0.00006 -0.00009 -0.00015 2.64165 R59 2.86253 0.00018 0.00004 0.00169 0.00173 2.86426 R60 2.07625 -0.00010 -0.00008 -0.00124 -0.00131 2.07494 R61 2.07583 -0.00008 -0.00007 -0.00105 -0.00112 2.07471 R62 2.06359 -0.00013 -0.00008 -0.00141 -0.00149 2.06210 R63 2.08050 -0.00010 -0.00007 -0.00118 -0.00125 2.07925 R64 2.07621 -0.00009 -0.00007 -0.00111 -0.00118 2.07503 R65 2.07403 -0.00008 -0.00007 -0.00102 -0.00109 2.07294 R66 2.07582 -0.00008 -0.00007 -0.00111 -0.00119 2.07464 R67 2.07337 -0.00008 -0.00007 -0.00103 -0.00109 2.07228 R68 2.07751 -0.00010 -0.00007 -0.00115 -0.00122 2.07629 R69 2.68956 0.00025 0.00002 0.00179 0.00181 2.69137 R70 2.68567 0.00012 -0.00004 0.00050 0.00046 2.68613 R71 2.64708 0.00009 -0.00005 0.00013 0.00007 2.64716 R72 2.86264 0.00013 0.00002 0.00122 0.00124 2.86389 R73 2.06127 0.00000 -0.00003 -0.00024 -0.00027 2.06100 R74 2.63974 0.00004 -0.00007 -0.00031 -0.00038 2.63936 R75 2.63980 0.00000 -0.00008 -0.00064 -0.00073 2.63907 R76 2.85618 0.00010 0.00000 0.00081 0.00082 2.85700 R77 2.06155 0.00000 -0.00003 -0.00020 -0.00023 2.06132 R78 2.64682 0.00006 -0.00006 -0.00011 -0.00017 2.64665 R79 2.85288 0.00016 0.00005 0.00183 0.00188 2.85476 R80 2.07618 -0.00011 -0.00008 -0.00135 -0.00144 2.07475 R81 2.07459 -0.00008 -0.00006 -0.00096 -0.00102 2.07356 R82 2.07549 -0.00008 -0.00007 -0.00097 -0.00104 2.07445 R83 2.07497 -0.00008 -0.00007 -0.00105 -0.00111 2.07386 R84 2.08143 -0.00009 -0.00007 -0.00116 -0.00124 2.08019 R85 2.07499 -0.00009 -0.00007 -0.00106 -0.00113 2.07386 R86 2.07271 -0.00003 -0.00006 -0.00071 -0.00077 2.07195 R87 2.06970 -0.00011 -0.00007 -0.00111 -0.00118 2.06852 R88 2.06768 -0.00014 -0.00007 -0.00129 -0.00136 2.06632 R89 2.07459 -0.00008 -0.00007 -0.00102 -0.00109 2.07350 R90 2.85603 0.00011 0.00001 0.00092 0.00093 2.85696 R91 2.08088 -0.00010 -0.00007 -0.00118 -0.00125 2.07963 R92 2.07553 -0.00009 -0.00007 -0.00110 -0.00117 2.07436 R93 2.63572 -0.00002 -0.00009 -0.00084 -0.00094 2.63478 R94 2.63956 0.00002 -0.00009 -0.00065 -0.00074 2.63882 R95 2.65219 0.00010 -0.00005 0.00021 0.00016 2.65235 R96 2.06141 0.00000 -0.00004 -0.00025 -0.00029 2.06112 R97 2.06129 0.00001 -0.00003 -0.00019 -0.00022 2.06107 R98 2.64327 0.00007 -0.00006 -0.00008 -0.00014 2.64313 R99 2.68678 0.00018 0.00002 0.00168 0.00171 2.68848 R100 2.85697 0.00016 0.00001 0.00119 0.00120 2.85818 R101 2.69870 0.00029 0.00002 0.00195 0.00197 2.70067 R102 2.86380 0.00018 0.00004 0.00164 0.00168 2.86548 R103 3.51120 -0.00006 -0.00004 -0.00022 -0.00026 3.51094 R104 2.07603 -0.00010 -0.00008 -0.00136 -0.00144 2.07459 R105 2.07412 -0.00007 -0.00006 -0.00090 -0.00096 2.07316 R106 2.07005 -0.00017 -0.00010 -0.00179 -0.00189 2.06815 R107 2.07509 -0.00009 -0.00008 -0.00119 -0.00126 2.07383 R108 2.07346 -0.00009 -0.00007 -0.00109 -0.00116 2.07231 R109 2.07801 -0.00010 -0.00007 -0.00118 -0.00125 2.07676 R110 4.33655 0.00024 -0.00004 0.00011 0.00007 4.33662 R111 3.50659 -0.00023 -0.00014 -0.00274 -0.00288 3.50371 R112 4.38316 -0.00021 -0.00031 -0.00799 -0.00829 4.37487 R113 2.69037 0.00023 0.00000 0.00144 0.00144 2.69182 R114 2.68273 0.00001 -0.00005 0.00007 0.00002 2.68275 R115 3.50811 -0.00009 0.00001 0.00044 0.00044 3.50856 R116 3.55496 0.00002 0.00003 0.00151 0.00154 3.55650 R117 2.64137 0.00005 -0.00007 -0.00022 -0.00029 2.64109 R118 2.85199 0.00014 0.00000 0.00105 0.00105 2.85304 R119 2.65115 0.00006 -0.00006 -0.00007 -0.00013 2.65102 R120 2.85075 0.00014 0.00003 0.00142 0.00145 2.85220 R121 2.69347 0.00024 0.00010 0.00309 0.00319 2.69666 R122 2.68542 0.00022 0.00001 0.00151 0.00152 2.68694 R123 2.68689 0.00016 0.00004 0.00185 0.00189 2.68877 R124 2.69347 0.00026 0.00003 0.00201 0.00203 2.69550 R125 2.06144 0.00000 -0.00003 -0.00018 -0.00021 2.06122 R126 2.64295 0.00005 -0.00008 -0.00036 -0.00044 2.64251 R127 2.06976 -0.00016 -0.00008 -0.00146 -0.00155 2.06821 R128 2.07324 -0.00008 -0.00007 -0.00100 -0.00107 2.07217 R129 2.07365 -0.00010 -0.00008 -0.00126 -0.00134 2.07231 R130 2.63643 0.00004 -0.00007 -0.00033 -0.00040 2.63603 R131 2.06121 0.00001 -0.00003 -0.00019 -0.00022 2.06098 R132 2.07283 -0.00001 -0.00005 -0.00049 -0.00054 2.07229 R133 2.07276 -0.00010 -0.00007 -0.00114 -0.00121 2.07155 R134 2.06580 -0.00013 -0.00008 -0.00130 -0.00138 2.06442 R135 2.64130 0.00007 -0.00006 0.00012 0.00006 2.64136 R136 2.85819 0.00021 0.00003 0.00180 0.00183 2.86002 R137 2.65151 0.00011 -0.00007 -0.00001 -0.00008 2.65143 R138 2.85800 0.00015 0.00001 0.00113 0.00114 2.85914 R139 2.65164 0.00011 -0.00005 0.00028 0.00023 2.65187 R140 2.85119 0.00011 -0.00001 0.00064 0.00063 2.85182 R141 2.64497 0.00008 -0.00007 -0.00009 -0.00016 2.64482 R142 2.85241 0.00013 0.00002 0.00128 0.00130 2.85371 R143 2.85597 0.00010 0.00000 0.00081 0.00082 2.85679 R144 2.05934 0.00000 -0.00003 -0.00024 -0.00028 2.05906 R145 2.63633 0.00000 -0.00010 -0.00094 -0.00104 2.63529 R146 2.07260 -0.00006 -0.00010 -0.00149 -0.00159 2.07101 R147 2.06938 -0.00010 -0.00007 -0.00109 -0.00116 2.06822 R148 2.07409 -0.00018 -0.00011 -0.00196 -0.00207 2.07202 R149 2.63505 -0.00002 -0.00011 -0.00111 -0.00122 2.63383 R150 2.06045 0.00000 -0.00004 -0.00026 -0.00030 2.06015 R151 2.07061 -0.00011 -0.00010 -0.00151 -0.00161 2.06900 R152 2.07346 -0.00007 -0.00006 -0.00088 -0.00094 2.07252 R153 2.06823 -0.00021 -0.00010 -0.00199 -0.00209 2.06613 R154 2.06010 0.00000 -0.00004 -0.00029 -0.00032 2.05978 R155 2.63429 0.00000 -0.00010 -0.00085 -0.00095 2.63334 R156 2.06552 -0.00027 -0.00012 -0.00236 -0.00247 2.06305 R157 2.07302 -0.00009 -0.00007 -0.00106 -0.00113 2.07189 R158 2.07202 -0.00010 -0.00010 -0.00158 -0.00168 2.07033 R159 2.63552 -0.00004 -0.00011 -0.00116 -0.00127 2.63424 R160 2.06029 0.00000 -0.00003 -0.00022 -0.00025 2.06004 R161 2.06973 -0.00008 -0.00009 -0.00143 -0.00152 2.06821 R162 2.07246 -0.00010 -0.00007 -0.00120 -0.00127 2.07119 R163 2.07385 -0.00019 -0.00010 -0.00185 -0.00195 2.07190 R164 2.07744 -0.00009 -0.00007 -0.00111 -0.00118 2.07626 R165 2.07961 -0.00010 -0.00007 -0.00118 -0.00125 2.07835 R166 2.07352 -0.00008 -0.00006 -0.00096 -0.00102 2.07250 R167 2.85310 0.00010 0.00000 0.00076 0.00076 2.85386 R168 2.85432 0.00011 0.00000 0.00083 0.00084 2.85515 R169 2.08123 -0.00009 -0.00007 -0.00110 -0.00117 2.08006 R170 2.07500 -0.00009 -0.00007 -0.00106 -0.00112 2.07388 R171 2.07382 -0.00008 -0.00007 -0.00097 -0.00103 2.07279 R172 2.08030 -0.00009 -0.00007 -0.00116 -0.00123 2.07907 R173 2.07544 -0.00009 -0.00007 -0.00107 -0.00114 2.07430 R174 2.07367 -0.00008 -0.00006 -0.00096 -0.00103 2.07264 A1 2.39693 -0.00043 0.00035 0.00051 0.00082 2.39775 A2 1.64935 0.00011 0.00011 0.00169 0.00179 1.65114 A3 1.57020 -0.00011 -0.00035 -0.00814 -0.00847 1.56173 A4 1.79998 0.00001 0.00018 0.00518 0.00535 1.80533 A5 1.76878 0.00006 -0.00008 -0.00118 -0.00127 1.76751 A6 2.40917 0.00029 -0.00020 0.00103 0.00081 2.40998 A7 2.47103 -0.00019 0.00018 0.00225 0.00240 2.47343 A8 1.69313 0.00004 0.00001 0.00137 0.00135 1.69449 A9 1.83861 0.00019 0.00013 0.00511 0.00522 1.84383 A10 2.00561 -0.00024 0.00050 0.00672 0.00722 2.01283 A11 1.42057 0.00015 0.00005 0.00391 0.00393 1.42450 A12 2.12462 -0.00009 0.00022 0.00146 0.00164 2.12626 A13 2.08117 0.00050 -0.00024 -0.00160 -0.00186 2.07931 A14 2.11842 -0.00049 0.00029 0.00275 0.00302 2.12144 A15 2.08159 -0.00001 -0.00003 -0.00052 -0.00056 2.08103 A16 2.07238 -0.00006 0.00004 0.00039 0.00043 2.07281 A17 2.16974 0.00020 -0.00009 -0.00035 -0.00044 2.16929 A18 2.04098 -0.00014 0.00005 -0.00002 0.00004 2.04102 A19 2.06226 -0.00002 0.00002 0.00028 0.00030 2.06255 A20 2.14110 0.00010 0.00001 0.00066 0.00067 2.14177 A21 2.07973 -0.00008 -0.00003 -0.00092 -0.00095 2.07878 A22 2.05377 -0.00005 -0.00005 -0.00106 -0.00112 2.05266 A23 2.11541 0.00002 0.00002 0.00047 0.00049 2.11590 A24 2.11363 0.00003 0.00003 0.00066 0.00069 2.11432 A25 2.08601 -0.00006 -0.00006 -0.00125 -0.00131 2.08470 A26 2.13073 0.00007 0.00007 0.00147 0.00155 2.13227 A27 2.06643 -0.00001 -0.00002 -0.00022 -0.00024 2.06619 A28 2.08677 -0.00005 -0.00005 -0.00091 -0.00096 2.08581 A29 2.12946 0.00007 0.00016 0.00300 0.00317 2.13263 A30 2.06695 -0.00002 -0.00011 -0.00209 -0.00221 2.06475 A31 1.94523 -0.00001 -0.00005 -0.00075 -0.00081 1.94443 A32 1.91994 0.00004 0.00007 0.00142 0.00149 1.92143 A33 1.95319 0.00004 0.00003 0.00075 0.00077 1.95397 A34 1.89421 -0.00004 -0.00004 -0.00105 -0.00109 1.89312 A35 1.87401 -0.00002 -0.00006 -0.00106 -0.00112 1.87290 A36 1.87467 -0.00001 0.00005 0.00063 0.00068 1.87535 A37 1.93294 -0.00003 -0.00003 -0.00051 -0.00054 1.93240 A38 1.94103 0.00000 -0.00001 -0.00004 -0.00005 1.94098 A39 1.94032 0.00000 -0.00001 -0.00013 -0.00014 1.94019 A40 1.87782 0.00002 0.00002 0.00043 0.00046 1.87828 A41 1.87363 0.00002 0.00003 0.00041 0.00043 1.87407 A42 1.89555 0.00000 0.00000 -0.00012 -0.00012 1.89543 A43 1.93167 0.00010 0.00003 0.00120 0.00123 1.93290 A44 1.94409 0.00000 0.00002 0.00049 0.00051 1.94460 A45 1.93599 0.00002 -0.00005 -0.00071 -0.00075 1.93523 A46 1.89189 -0.00002 0.00002 0.00026 0.00028 1.89217 A47 1.86974 -0.00009 -0.00003 -0.00120 -0.00123 1.86851 A48 1.88805 -0.00001 0.00001 -0.00012 -0.00011 1.88794 A49 2.16869 0.00063 -0.00011 0.00027 0.00016 2.16885 A50 2.02558 -0.00050 0.00016 0.00103 0.00119 2.02677 A51 2.08691 -0.00013 -0.00005 -0.00118 -0.00124 2.08568 A52 2.07877 -0.00001 0.00001 0.00019 0.00019 2.07896 A53 2.16471 0.00029 0.00009 0.00263 0.00272 2.16742 A54 2.03948 -0.00028 -0.00010 -0.00271 -0.00281 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0.00040 0.00240 -1.79719 D288 1.33928 -0.00005 0.00174 -0.00142 0.00031 1.33960 D289 2.17335 -0.00024 0.00175 -0.00836 -0.00660 2.16675 D290 -0.97095 -0.00018 0.00147 -0.01018 -0.00870 -0.97965 D291 -3.13639 0.00001 -0.00009 -0.00195 -0.00204 -3.13842 D292 0.00603 0.00002 -0.00008 -0.00115 -0.00122 0.00481 D293 -0.01125 0.00005 0.00010 0.00469 0.00478 -0.00647 D294 3.13117 0.00007 0.00011 0.00549 0.00559 3.13676 D295 1.16072 0.00002 0.00002 0.00092 0.00094 1.16166 D296 -3.03170 0.00002 -0.00001 0.00049 0.00049 -3.03122 D297 -0.91293 0.00002 0.00002 0.00110 0.00112 -0.91181 D298 -1.96399 -0.00003 -0.00018 -0.00586 -0.00604 -1.97003 D299 0.12677 -0.00003 -0.00020 -0.00628 -0.00649 0.12028 D300 2.24554 -0.00002 -0.00017 -0.00568 -0.00585 2.23969 D301 -0.00365 -0.00001 0.00013 0.00205 0.00219 -0.00146 D302 3.13051 -0.00001 0.00009 0.00134 0.00143 3.13194 D303 -3.13520 -0.00002 0.00006 0.00094 0.00100 -3.13420 D304 -0.00104 -0.00002 0.00002 0.00023 0.00025 -0.00079 D305 1.30658 0.00000 0.00028 0.00855 0.00883 1.31541 D306 -2.87218 0.00000 0.00025 0.00823 0.00847 -2.86371 D307 -0.77905 0.00003 0.00031 0.00955 0.00986 -0.76919 D308 -1.84551 0.00002 0.00035 0.00972 0.01007 -1.83544 D309 0.25892 0.00002 0.00033 0.00939 0.00972 0.26863 D310 2.35205 0.00005 0.00039 0.01072 0.01110 2.36315 D311 3.12398 -0.00004 -0.00015 -0.00270 -0.00285 3.12113 D312 -0.02580 0.00002 -0.00022 -0.00062 -0.00084 -0.02665 D313 -0.00660 0.00000 0.00000 -0.00067 -0.00068 -0.00728 D314 3.12680 0.00006 -0.00008 0.00140 0.00133 3.12813 D315 3.12966 0.00005 0.00014 0.00223 0.00238 3.13204 D316 -0.04030 0.00007 -0.00011 0.00106 0.00095 -0.03935 D317 -0.02394 0.00000 -0.00001 0.00006 0.00005 -0.02389 D318 3.08929 0.00003 -0.00027 -0.00111 -0.00138 3.08791 D319 3.11033 0.00001 -0.00012 -0.00075 -0.00086 3.10947 D320 -0.06879 -0.00005 -0.00012 -0.00589 -0.00603 -0.07481 D321 -0.02854 -0.00004 0.00016 0.00108 0.00124 -0.02731 D322 3.07552 -0.00010 0.00015 -0.00407 -0.00393 3.07159 D323 3.14069 -0.00003 -0.00001 -0.00180 -0.00181 3.13888 D324 -0.05326 -0.00004 0.00017 0.00002 0.00018 -0.05308 D325 -0.00349 0.00002 -0.00026 -0.00353 -0.00379 -0.00727 D326 3.08575 0.00001 -0.00009 -0.00170 -0.00179 3.08396 D327 0.01068 0.00001 -0.00006 -0.00072 -0.00079 0.00989 D328 -3.12367 -0.00001 -0.00007 -0.00188 -0.00195 -3.12563 D329 -3.13008 0.00002 -0.00005 0.00009 0.00003 -3.13005 D330 0.01875 0.00000 -0.00006 -0.00107 -0.00113 0.01762 D331 -0.01191 -0.00001 0.00004 0.00026 0.00030 -0.01161 D332 3.12240 0.00001 0.00005 0.00142 0.00146 3.12386 D333 3.13716 -0.00002 0.00008 0.00097 0.00105 3.13821 D334 -0.01171 0.00000 0.00009 0.00213 0.00222 -0.00950 D335 3.13915 0.00001 0.00003 0.00161 0.00164 3.14079 D336 0.03391 0.00000 -0.00003 -0.00017 -0.00020 0.03371 D337 0.00520 -0.00004 0.00010 -0.00037 -0.00027 0.00494 D338 -3.10004 -0.00006 0.00004 -0.00216 -0.00211 -3.10215 D339 1.17745 0.00002 0.00109 0.02728 0.02837 1.20582 D340 -2.99400 -0.00002 0.00095 0.02448 0.02543 -2.96857 D341 -0.92608 0.00002 0.00095 0.02487 0.02582 -0.90026 D342 -1.97216 0.00008 0.00102 0.02933 0.03035 -1.94181 D343 0.13958 0.00004 0.00088 0.02653 0.02741 0.16699 D344 2.20750 0.00007 0.00088 0.02692 0.02780 2.23530 D345 0.02980 0.00001 0.00007 0.00155 0.00162 0.03142 D346 -3.13420 0.00001 -0.00006 -0.00018 -0.00024 -3.13444 D347 -3.08575 -0.00002 0.00030 0.00256 0.00286 -3.08290 D348 0.03343 -0.00002 0.00018 0.00083 0.00100 0.03443 D349 1.26650 0.00007 0.00113 0.03157 0.03270 1.29920 D350 -2.92444 0.00002 0.00105 0.02945 0.03050 -2.89394 D351 -0.83083 0.00004 0.00104 0.02966 0.03071 -0.80012 D352 -1.90285 0.00010 0.00089 0.03047 0.03135 -1.87149 D353 0.18940 0.00005 0.00080 0.02835 0.02915 0.21855 D354 2.28301 0.00006 0.00080 0.02856 0.02936 2.31237 D355 -3.13069 0.00001 0.00000 -0.00037 -0.00037 -3.13106 D356 0.03438 0.00004 0.00004 0.00177 0.00181 0.03618 D357 0.04544 0.00006 0.00000 0.00423 0.00422 0.04967 D358 -3.07267 0.00009 0.00004 0.00637 0.00640 -3.06627 D359 1.01638 -0.00003 -0.00050 -0.01410 -0.01460 1.00177 D360 3.11179 0.00000 -0.00050 -0.01362 -0.01412 3.09767 D361 -1.07680 0.00000 -0.00052 -0.01395 -0.01447 -1.09127 D362 -2.16173 -0.00009 -0.00051 -0.01905 -0.01956 -2.18129 D363 -0.06631 -0.00006 -0.00051 -0.01857 -0.01907 -0.08539 D364 2.02828 -0.00006 -0.00053 -0.01890 -0.01943 2.00885 D365 0.03256 0.00001 0.00019 0.00344 0.00363 0.03619 D366 -3.14118 -0.00001 0.00008 0.00073 0.00081 -3.14037 D367 -3.06034 0.00001 0.00002 0.00158 0.00161 -3.05873 D368 0.04910 -0.00001 -0.00008 -0.00113 -0.00121 0.04789 D369 1.20065 0.00004 0.00095 0.02733 0.02828 1.22893 D370 -2.97767 0.00003 0.00088 0.02613 0.02701 -2.95066 D371 -0.90656 0.00004 0.00095 0.02722 0.02817 -0.87839 D372 -1.99190 0.00004 0.00112 0.02920 0.03033 -1.96157 D373 0.11297 0.00003 0.00105 0.02800 0.02906 0.14203 D374 2.18408 0.00004 0.00112 0.02909 0.03021 2.21429 D375 -0.89709 0.00001 -0.00006 -0.00136 -0.00142 -0.89851 D376 1.18106 0.00000 -0.00007 -0.00167 -0.00174 1.17932 D377 -3.00439 0.00001 -0.00006 -0.00141 -0.00147 -3.00587 D378 2.25202 -0.00001 -0.00007 -0.00255 -0.00262 2.24940 D379 -1.95302 -0.00002 -0.00008 -0.00286 -0.00294 -1.95596 D380 0.14472 -0.00001 -0.00007 -0.00260 -0.00267 0.14204 D381 -0.02870 0.00001 0.00007 0.00166 0.00174 -0.02696 D382 3.07672 0.00002 0.00020 0.00443 0.00463 3.08135 D383 -3.13356 -0.00001 0.00001 -0.00017 -0.00015 -3.13372 D384 -0.02814 0.00000 0.00014 0.00260 0.00273 -0.02541 D385 -0.00384 -0.00002 -0.00010 -0.00238 -0.00248 -0.00632 D386 -3.10911 -0.00003 -0.00022 -0.00516 -0.00538 -3.11449 D387 -3.12285 -0.00002 0.00003 -0.00065 -0.00063 -3.12348 D388 0.05507 -0.00003 -0.00010 -0.00343 -0.00353 0.05154 D389 -0.00645 -0.00001 -0.00012 -0.00197 -0.00209 -0.00855 D390 -3.12489 -0.00003 -0.00018 -0.00447 -0.00465 -3.12955 D391 -3.12437 0.00002 -0.00008 0.00016 0.00007 -3.12430 D392 0.04037 0.00000 -0.00014 -0.00234 -0.00249 0.03788 D393 -0.02758 -0.00002 0.00000 -0.00068 -0.00068 -0.02826 D394 3.09094 0.00001 0.00006 0.00181 0.00188 3.09282 D395 -3.13670 0.00000 0.00011 0.00203 0.00214 -3.13456 D396 -0.01818 0.00002 0.00017 0.00453 0.00470 -0.01348 D397 -1.43363 -0.00001 -0.00012 -0.00307 -0.00319 -1.43681 D398 0.64556 -0.00001 -0.00011 -0.00302 -0.00314 0.64243 D399 2.76366 -0.00001 -0.00012 -0.00313 -0.00325 2.76041 D400 1.67045 0.00000 0.00001 -0.00024 -0.00023 1.67021 D401 -2.53355 0.00000 0.00001 -0.00020 -0.00018 -2.53373 D402 -0.41545 0.00000 0.00000 -0.00030 -0.00030 -0.41575 D403 1.74157 0.00001 -0.00002 -0.00030 -0.00033 1.74124 D404 -2.46236 0.00001 -0.00002 -0.00031 -0.00033 -2.46268 D405 -0.34848 0.00000 -0.00003 -0.00052 -0.00056 -0.34904 D406 -1.37601 -0.00001 -0.00008 -0.00287 -0.00295 -1.37896 D407 0.70325 -0.00001 -0.00008 -0.00287 -0.00295 0.70030 D408 2.81713 -0.00002 -0.00009 -0.00309 -0.00318 2.81394 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.524001 0.001800 NO RMS Displacement 0.075579 0.001200 NO Predicted change in Energy=-1.356563D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 17:30:41 2016, MaxMem= 2147483648 cpu: 93.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.20D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.511894 0.196030 1.691531 2 15 0 3.403823 0.776983 1.229978 3 14 0 1.681632 -0.713120 1.143699 4 6 0 -1.204383 1.773781 2.405816 5 6 0 -2.510038 1.764768 2.966573 6 6 0 -3.049034 2.969484 3.441195 7 1 0 -4.055236 2.953410 3.860440 8 6 0 -2.358375 4.179455 3.381396 9 6 0 -1.074961 4.165769 2.829713 10 1 0 -0.507717 5.094679 2.769303 11 6 0 -0.487263 2.995007 2.340618 12 6 0 -3.381189 0.533769 3.077293 13 1 0 -3.072084 -0.101132 3.916073 14 1 0 -4.425404 0.824563 3.228996 15 1 0 -3.339631 -0.078828 2.173254 16 6 0 -2.988050 5.465839 3.863800 17 1 0 -3.445829 6.013132 3.026273 18 1 0 -3.775263 5.269860 4.602160 19 1 0 -2.239392 6.127626 4.317600 20 6 0 0.896847 3.080836 1.761046 21 1 0 0.929868 2.625233 0.769648 22 1 0 1.230703 4.120136 1.675360 23 1 0 1.617649 2.540367 2.387914 24 6 0 -0.875433 -1.075112 3.012646 25 6 0 -1.690292 -2.210995 2.819599 26 6 0 -1.820345 -3.143149 3.860860 27 1 0 -2.446613 -4.020724 3.695764 28 6 0 -1.177897 -2.986571 5.086240 29 6 0 -0.378140 -1.850606 5.262892 30 1 0 0.138805 -1.704843 6.212049 31 6 0 -0.206025 -0.894657 4.258892 32 6 0 -2.465793 -2.492733 1.557474 33 1 0 -2.099210 -1.927361 0.700846 34 1 0 -2.416759 -3.558725 1.307229 35 1 0 -3.523701 -2.232903 1.687662 36 6 0 -1.320944 -4.009293 6.190221 37 1 0 -0.358044 -4.496320 6.400727 38 1 0 -1.655627 -3.537137 7.124126 39 1 0 -2.044135 -4.787417 5.918443 40 6 0 0.695830 0.285957 4.552461 41 1 0 0.141374 1.232290 4.536028 42 1 0 1.158371 0.173559 5.539668 43 1 0 1.503931 0.374584 3.811721 44 6 0 3.933328 2.439320 0.576750 45 6 0 3.308403 3.172396 -0.454759 46 6 0 3.766976 4.460960 -0.766643 47 1 0 3.270558 5.010966 -1.567888 48 6 0 4.843343 5.048277 -0.104745 49 6 0 5.473592 4.301625 0.898038 50 1 0 6.326514 4.731261 1.425295 51 6 0 5.041511 3.022271 1.259540 52 6 0 2.190166 2.628115 -1.304754 53 1 0 1.330637 3.311363 -1.301506 54 1 0 2.523308 2.519774 -2.345251 55 1 0 1.843148 1.650739 -0.965538 56 6 0 5.308925 6.447206 -0.439700 57 1 0 4.956765 7.169253 0.312149 58 1 0 6.405221 6.506505 -0.458605 59 1 0 4.926945 6.769119 -1.416312 60 6 0 5.788127 2.307976 2.368456 61 1 0 6.255971 1.381983 2.009377 62 1 0 6.571247 2.955685 2.780446 63 1 0 5.105717 2.018983 3.179625 64 6 0 4.755685 -0.406280 0.745548 65 6 0 5.189616 -1.360974 1.709209 66 6 0 6.170046 -2.297495 1.357113 67 1 0 6.486904 -3.026384 2.103974 68 6 0 6.764901 -2.315009 0.093553 69 6 0 6.366896 -1.339900 -0.823546 70 1 0 6.831071 -1.318229 -1.810421 71 6 0 5.380147 -0.389936 -0.531274 72 6 0 4.654948 -1.401550 3.126684 73 1 0 3.615699 -1.754576 3.153819 74 1 0 5.266475 -2.070382 3.745336 75 1 0 4.655276 -0.398535 3.572799 76 6 0 7.792124 -3.361620 -0.274055 77 1 0 8.354805 -3.693113 0.607915 78 1 0 7.308847 -4.250137 -0.708472 79 1 0 8.503226 -2.977550 -1.016478 80 6 0 5.030363 0.607290 -1.610776 81 1 0 5.417393 1.604940 -1.371913 82 1 0 5.452251 0.289493 -2.569522 83 1 0 3.947457 0.697925 -1.732153 84 1 0 -5.219803 6.309569 -3.436924 85 6 0 -5.326476 5.421013 -4.071784 86 6 0 -4.743576 4.197845 -3.401157 87 1 0 -4.814505 5.629759 -5.023305 88 1 0 -6.391449 5.280166 -4.297496 89 6 0 -3.760143 4.308055 -2.418967 90 6 0 -5.158409 2.912081 -3.754248 91 6 0 -3.185840 3.194903 -1.785675 92 1 0 -3.434718 5.302450 -2.110903 93 1 0 -5.932173 2.791771 -4.513447 94 6 0 -4.609821 1.764748 -3.172014 95 6 0 -3.602260 1.888804 -2.166106 96 6 0 -2.172953 3.499469 -0.704517 97 6 0 -5.136154 0.424811 -3.648298 98 15 0 -2.961289 0.255855 -1.554166 99 1 0 -1.144151 3.341987 -1.053784 100 1 0 -2.263271 4.545006 -0.384734 101 1 0 -2.295621 2.870229 0.182478 102 1 0 -5.691396 -0.096219 -2.858001 103 1 0 -5.804013 0.561105 -4.507344 104 1 0 -4.312961 -0.240983 -3.942945 105 14 0 -0.919936 0.497046 -0.533874 106 6 0 -4.368236 -0.501460 -0.613632 107 15 0 0.511648 -1.259711 -1.007140 108 6 0 -4.675070 -1.865985 -0.883781 109 6 0 -5.197316 0.217949 0.286636 110 6 0 1.678794 -0.978157 -2.423346 111 6 0 -0.088867 -3.022510 -1.279006 112 6 0 -5.762561 -2.470398 -0.247116 113 6 0 -3.855844 -2.705697 -1.834118 114 6 0 -6.277544 -0.437111 0.896567 115 6 0 -4.974915 1.667953 0.641700 116 6 0 2.813061 -1.841219 -2.493541 117 6 0 1.504681 0.012661 -3.428168 118 6 0 0.025127 -4.049067 -0.300408 119 6 0 -0.694744 -3.342560 -2.530042 120 1 0 -5.977945 -3.517002 -0.466142 121 6 0 -6.577299 -1.777652 0.653831 122 1 0 -2.845528 -2.875457 -1.449067 123 1 0 -4.321510 -3.686638 -1.986824 124 1 0 -3.739913 -2.211443 -2.806149 125 1 0 -6.899886 0.126288 1.592795 126 1 0 -5.289116 2.335170 -0.169873 127 1 0 -5.540308 1.930770 1.543334 128 1 0 -3.918861 1.872798 0.832024 129 6 0 3.717799 -1.698309 -3.549343 130 6 0 3.119025 -2.921607 -1.478798 131 6 0 2.469888 0.128089 -4.439938 132 6 0 0.321374 0.950885 -3.521231 133 6 0 -0.487568 -5.324840 -0.581157 134 6 0 0.716205 -3.889879 1.031700 135 6 0 -1.148820 -4.645478 -2.764644 136 6 0 -0.944087 -2.335858 -3.627694 137 6 0 -7.734106 -2.466102 1.341733 138 1 0 4.578196 -2.365876 -3.585667 139 6 0 3.578389 -0.712411 -4.525710 140 1 0 2.395532 -3.742992 -1.533164 141 1 0 4.121875 -3.325191 -1.649795 142 1 0 3.104140 -2.529476 -0.454957 143 1 0 2.329647 0.895710 -5.201251 144 1 0 0.365700 1.740459 -2.764035 145 1 0 0.300866 1.432920 -4.506138 146 1 0 -0.632175 0.433544 -3.385141 147 1 0 -0.399768 -6.095403 0.184740 148 6 0 -1.073356 -5.651478 -1.802638 149 1 0 0.299446 -3.079531 1.632947 150 1 0 0.626521 -4.811854 1.618222 151 1 0 1.781563 -3.669653 0.902112 152 1 0 -1.607229 -4.865655 -3.728885 153 1 0 -0.015062 -2.005565 -4.102710 154 1 0 -1.587364 -2.772218 -4.400391 155 1 0 -1.457017 -1.454457 -3.225030 156 1 0 -8.380154 -2.975532 0.613539 157 1 0 -7.375175 -3.230531 2.046299 158 1 0 -8.345755 -1.749680 1.903353 159 6 0 4.616406 -0.537688 -5.608618 160 6 0 -1.629955 -7.030807 -2.067993 161 1 0 5.461932 0.062051 -5.238500 162 1 0 5.018871 -1.505673 -5.933302 163 1 0 4.200067 -0.020454 -6.481692 164 1 0 -2.723014 -7.040260 -1.943251 165 1 0 -1.416394 -7.353345 -3.095246 166 1 0 -1.208321 -7.769400 -1.375416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304652 0.0220571 0.0205253 Leave Link 202 at Wed May 11 17:31:10 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.1050820138 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= 166 NActive= 166 NUniq= 166 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= -0.4563843302 Hartrees. Nuclear repulsion after empirical dispersion term = 16869.6486976835 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 17:31:27 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.36D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.92D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2805381223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1882 1883 1888 1902 1911 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 17:47:16 2016, MaxMem= 2147483648 cpu: 7451.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 17:47:39 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011812 0.001297 -0.000115 Ang= 1.36 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19987180096 Leave Link 401 at Wed May 11 17:49:09 2016, MaxMem= 2147483648 cpu: 606.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.86933895217 DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.86933895217 IErMin= 1 ErrMin= 2.48D-03 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-04 MaxDP=7.24D-03 OVMax= 3.21D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -4739.89589745096 Delta-E= -0.026558498794 Rises=F Damp=F DIIS: error= 9.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89589745096 IErMin= 2 ErrMin= 9.41D-05 ErrMax= 9.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.59D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-02 0.994D+00 Coeff: 0.645D-02 0.994D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.23D-03 DE=-2.66D-02 OVMax= 8.86D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 9.99D-01 9.82D-01 E= -4739.89533796744 Delta-E= 0.000559483527 Rises=F Damp=F DIIS: error= 2.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89589745096 IErMin= 2 ErrMin= 9.41D-05 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01 Coeff-Com: -0.148D-02 0.691D+00 0.310D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.569D-03 0.743D+00 0.257D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.50D-03 DE= 5.59D-04 OVMax= 6.28D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.05D-06 CP: 1.00D+00 9.94D-01 4.48D-01 E= -4739.89602092325 Delta-E= -0.000682955819 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89602092325 IErMin= 4 ErrMin= 5.48D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.415D+00 0.166D+00 0.421D+00 Coeff: -0.148D-02 0.415D+00 0.166D+00 0.421D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.64D-04 DE=-6.83D-04 OVMax= 1.56D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89599287729 Delta-E= 0.000028045961 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89599287729 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.64D-04 DE= 2.80D-05 OVMax= 2.44D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 1.00D+00 E= -4739.89593015423 Delta-E= 0.000062723062 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89599287729 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: 0.691D+00 0.309D+00 Coeff-En: 0.772D+00 0.228D+00 Coeff: 0.732D+00 0.268D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=9.56D-04 DE= 6.27D-05 OVMax= 2.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.05D-06 CP: 1.00D+00 9.54D-01 E= -4739.89601302055 Delta-E= -0.000082866318 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89601302055 IErMin= 3 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D+00 0.192D+00 0.684D+00 Coeff: 0.124D+00 0.192D+00 0.684D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.04D-04 DE=-8.29D-05 OVMax= 1.15D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 9.74D-01 7.13D-01 E= -4739.89601404278 Delta-E= -0.000001022228 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89601404278 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.104D+00 0.540D+00 0.359D+00 Coeff: -0.235D-02 0.104D+00 0.540D+00 0.359D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.57D-04 DE=-1.02D-06 OVMax= 5.50D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 1.00D+00 9.79D-01 8.12D-01 4.37D-01 E= -4739.89601923188 Delta-E= -0.000005189104 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89601923188 IErMin= 5 ErrMin= 6.29D-06 ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.619D-01 0.337D+00 0.244D+00 0.364D+00 Coeff: -0.706D-02 0.619D-01 0.337D+00 0.244D+00 0.364D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.50D-05 DE=-5.19D-06 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 9.79D-01 8.08D-01 4.38D-01 6.53D-01 E= -4739.89601941506 Delta-E= -0.000000183176 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89601941506 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-02 0.291D-01 0.164D+00 0.122D+00 0.267D+00 0.422D+00 Coeff: -0.430D-02 0.291D-01 0.164D+00 0.122D+00 0.267D+00 0.422D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.01D-05 DE=-1.83D-07 OVMax= 6.65D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.58D-08 CP: 1.00D+00 9.80D-01 8.09D-01 4.35D-01 6.74D-01 CP: 5.48D-01 E= -4739.89601943637 Delta-E= -0.000000021311 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89601943637 IErMin= 7 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.133D-01 0.763D-01 0.579D-01 0.151D+00 0.329D+00 Coeff-Com: 0.375D+00 Coeff: -0.231D-02 0.133D-01 0.763D-01 0.579D-01 0.151D+00 0.329D+00 Coeff: 0.375D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=1.02D-05 DE=-2.13D-08 OVMax= 3.66D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.93D-08 CP: 1.00D+00 9.80D-01 8.09D-01 4.35D-01 6.63D-01 CP: 6.69D-01 4.96D-01 E= -4739.89601944226 Delta-E= -0.000000005890 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89601944226 IErMin= 8 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-03 0.406D-02 0.241D-01 0.184D-01 0.569D-01 0.156D+00 Coeff-Com: 0.284D+00 0.457D+00 Coeff: -0.849D-03 0.406D-02 0.241D-01 0.184D-01 0.569D-01 0.156D+00 Coeff: 0.284D+00 0.457D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.78D-06 DE=-5.89D-09 OVMax= 8.50D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 9.80D-01 8.10D-01 4.35D-01 6.67D-01 CP: 6.50D-01 5.81D-01 6.62D-01 E= -4739.89601944306 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89601944306 IErMin= 9 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 7.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.108D-02 0.662D-02 0.510D-02 0.196D-01 0.669D-01 Coeff-Com: 0.155D+00 0.342D+00 0.404D+00 Coeff: -0.290D-03 0.108D-02 0.662D-02 0.510D-02 0.196D-01 0.669D-01 Coeff: 0.155D+00 0.342D+00 0.404D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=1.29D-06 DE=-8.04D-10 OVMax= 3.01D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.03D-09 CP: 1.00D+00 9.80D-01 8.09D-01 4.35D-01 6.68D-01 CP: 6.50D-01 5.89D-01 7.05D-01 5.59D-01 E= -4739.89601944173 Delta-E= 0.000000001328 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89601944306 IErMin=10 ErrMin= 8.20D-08 ErrMax= 8.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.338D-03 0.212D-02 0.161D-02 0.746D-02 0.298D-01 Coeff-Com: 0.757D-01 0.190D+00 0.282D+00 0.411D+00 Coeff: -0.115D-03 0.338D-03 0.212D-02 0.161D-02 0.746D-02 0.298D-01 Coeff: 0.757D-01 0.190D+00 0.282D+00 0.411D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=2.93D-07 DE= 1.33D-09 OVMax= 1.11D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.68D-09 CP: 1.00D+00 9.80D-01 8.09D-01 4.35D-01 6.67D-01 CP: 6.52D-01 5.89D-01 6.96D-01 6.06D-01 5.88D-01 E= -4739.89601944394 Delta-E= -0.000000002205 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4739.89601944394 IErMin=11 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.572D-04 0.390D-03 0.289D-03 0.231D-02 0.116D-01 Coeff-Com: 0.318D-01 0.888D-01 0.150D+00 0.323D+00 0.392D+00 Coeff: -0.361D-04 0.572D-04 0.390D-03 0.289D-03 0.231D-02 0.116D-01 Coeff: 0.318D-01 0.888D-01 0.150D+00 0.323D+00 0.392D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.17D-09 MaxDP=1.74D-07 DE=-2.20D-09 OVMax= 6.49D-07 SCF Done: E(RB97D) = -4739.89601944 A.U. after 15 cycles NFock= 15 Conv=0.12D-08 -V/T= 2.0031 KE= 4.725079545666D+03 PE=-4.486010748854D+04 EE= 1.852548322574D+04 Leave Link 502 at Wed May 11 18:08:20 2016, MaxMem= 2147483648 cpu: 8920.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 18:08:44 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 18:09:00 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 18:11:59 2016, MaxMem= 2147483648 cpu: 1329.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.48999703D-01-4.55014416D-01 2.54506286D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000448408 0.000153935 -0.000231359 2 15 -0.001047337 0.000303149 0.000716099 3 14 0.000262092 -0.001125811 0.000859114 4 6 0.000532115 -0.000239492 0.001011245 5 6 0.000465099 -0.000291611 0.001051321 6 6 -0.000127345 -0.000071023 0.000262556 7 1 -0.000119462 -0.000060962 -0.000057936 8 6 0.000048678 -0.000018878 0.000246718 9 6 0.000094818 -0.000126644 -0.000258317 10 1 0.000098639 0.000059870 -0.000058349 11 6 0.000016841 0.000005803 0.000481425 12 6 0.000210498 -0.000094948 0.001313777 13 1 -0.000137003 0.000047868 0.000213723 14 1 0.000080378 0.000236230 0.000238540 15 1 -0.000312624 0.000064756 0.000000922 16 6 0.000136857 -0.000335329 -0.000204194 17 1 -0.000119297 0.000180110 -0.000197604 18 1 -0.000177554 -0.000070002 0.000138887 19 1 0.000213440 0.000148446 0.000088408 20 6 -0.000301403 -0.000836165 0.000294097 21 1 -0.000790558 -0.000276334 0.001118882 22 1 0.000046695 0.000229469 0.000110807 23 1 0.000614632 -0.000022655 0.000424216 24 6 0.000616961 -0.000149080 0.000639507 25 6 0.000751686 -0.000244189 -0.000126608 26 6 -0.000161795 -0.000191043 -0.000030419 27 1 -0.000107701 -0.000017200 -0.000082361 28 6 -0.000166497 -0.000020691 0.000211041 29 6 0.000059677 0.000098817 0.000213036 30 1 0.000037559 0.000001936 0.000106055 31 6 -0.000061582 -0.000146318 -0.000454549 32 6 -0.000620660 0.000125334 -0.000855627 33 1 0.000023096 0.000246664 -0.000785053 34 1 0.000088338 -0.000233842 -0.000064924 35 1 -0.000873283 0.000358661 -0.000007574 36 6 0.000087749 0.000268972 -0.000313142 37 1 0.000241734 -0.000126738 0.000052611 38 1 -0.000093356 0.000109297 0.000255551 39 1 -0.000174692 -0.000159650 -0.000093296 40 6 -0.000021176 -0.000154967 -0.000483316 41 1 -0.000323308 0.000263743 -0.000262568 42 1 0.000041124 -0.000185414 0.000272219 43 1 0.000048567 -0.000250092 -0.000682288 44 6 0.000419259 -0.000327890 -0.000323083 45 6 0.000290123 0.000043260 0.000063771 46 6 -0.000171653 0.000162972 -0.000108029 47 1 -0.000082149 0.000020624 -0.000090211 48 6 0.000154496 0.000059764 -0.000053459 49 6 0.000162597 0.000022654 0.000065432 50 1 0.000099044 0.000005616 0.000090802 51 6 0.000067292 0.000114592 0.000174085 52 6 0.001508948 0.000144415 -0.000652633 53 1 -0.000073616 0.000096601 -0.000412717 54 1 0.000266918 -0.000027927 -0.000308591 55 1 -0.000012514 -0.000821021 0.000034539 56 6 -0.000147606 -0.000349602 0.000087807 57 1 -0.000067710 0.000215624 0.000179150 58 1 0.000280674 0.000001398 0.000006368 59 1 -0.000116887 0.000048043 -0.000222509 60 6 -0.000251709 0.000143826 -0.000388451 61 1 0.000078588 -0.000246158 -0.000175031 62 1 0.000138565 0.000234762 0.000050057 63 1 -0.000249322 -0.000063916 0.000171057 64 6 0.000687575 0.000185830 0.000352877 65 6 0.000280168 0.000177196 0.000070639 66 6 -0.000045470 -0.000127721 0.000185293 67 1 -0.000005912 -0.000086649 0.000103486 68 6 0.000175825 0.000103575 -0.000031293 69 6 0.000169454 0.000036384 -0.000315717 70 1 -0.000020249 0.000059292 -0.000120381 71 6 -0.000742789 -0.000287892 -0.000381617 72 6 -0.000241350 0.000101975 -0.000528683 73 1 -0.000467101 -0.000054956 -0.000101358 74 1 0.000170845 -0.000136353 0.000039389 75 1 -0.000036509 0.000276755 -0.000015357 76 6 -0.000363844 0.000238832 0.000090385 77 1 0.000102641 -0.000090048 0.000230939 78 1 -0.000092540 -0.000261157 -0.000121734 79 1 0.000144406 0.000111006 -0.000195120 80 6 -0.000062645 -0.000425211 0.000118364 81 1 0.000016192 0.000397155 0.000165719 82 1 0.000198386 -0.000171283 -0.000081983 83 1 -0.000507769 -0.000232542 -0.000155238 84 1 0.000054104 0.000197343 0.000175440 85 6 0.000202699 -0.000350084 0.000142581 86 6 0.000052633 0.000125487 -0.000046941 87 1 0.000105298 0.000091250 -0.000259383 88 1 -0.000264969 -0.000052948 -0.000060069 89 6 -0.000030093 0.000305599 -0.000048737 90 6 -0.000232304 -0.000173949 -0.000177916 91 6 -0.000339995 -0.000324754 0.000462257 92 1 0.000098002 0.000101506 0.000105265 93 1 -0.000088302 -0.000084298 -0.000059854 94 6 0.000000329 -0.000026695 -0.000106523 95 6 -0.001012891 0.000193699 0.000935739 96 6 -0.000162881 -0.000971628 -0.000109954 97 6 0.000259419 0.000420836 0.000147910 98 15 0.001595645 -0.000394448 0.000280702 99 1 0.000614690 -0.000296284 -0.000133239 100 1 -0.000045368 0.000087005 0.000084491 101 1 -0.000069152 0.000160882 -0.000576294 102 1 -0.000115718 -0.000087300 0.000304561 103 1 -0.000146116 0.000131632 -0.000216606 104 1 0.000121827 -0.000032083 -0.000185655 105 14 -0.001417204 0.000359260 -0.000814239 106 6 -0.000484021 -0.000050646 0.000000738 107 15 0.000208100 0.000199960 -0.000208000 108 6 0.000197981 0.000165180 0.000383623 109 6 0.000054769 0.000338238 0.000065640 110 6 0.000109324 -0.000482792 -0.000841033 111 6 -0.000228498 -0.000412120 -0.000253382 112 6 0.000255386 -0.000495840 0.000261080 113 6 -0.000037035 0.000441274 0.000680326 114 6 -0.000136286 0.000072578 0.000582845 115 6 -0.000449282 0.000070582 -0.002261299 116 6 -0.000058328 0.000379215 0.000138800 117 6 -0.000361475 -0.000339660 0.000053962 118 6 0.000476660 0.000009732 -0.000275236 119 6 0.001007435 0.000012487 -0.000181871 120 1 -0.000037464 -0.000105720 -0.000041581 121 6 -0.000064817 0.000201026 0.000030189 122 1 -0.000508752 0.000585344 0.000856677 123 1 -0.000228794 -0.000257946 0.000163663 124 1 0.000021777 0.000104866 0.000035238 125 1 -0.000072257 0.000095328 0.000086896 126 1 0.000051555 0.000059563 -0.000887940 127 1 0.000105919 0.000157275 -0.000236859 128 1 -0.000553395 0.000292548 -0.000776155 129 6 0.000348320 0.000117744 0.000103728 130 6 -0.000279173 0.000624785 0.000298473 131 6 -0.000210903 0.000343322 -0.000076545 132 6 0.000008746 -0.000184080 0.000037454 133 6 0.000200752 -0.000029194 0.000154696 134 6 -0.000111360 0.000470606 -0.000145014 135 6 0.000117113 -0.000499907 -0.000425536 136 6 0.000486111 0.000617530 0.000574865 137 6 0.000301842 0.000211835 -0.000174429 138 1 0.000119078 -0.000109350 0.000144020 139 6 0.000040830 0.000081846 -0.000234152 140 1 -0.000812236 -0.000223975 0.000021157 141 1 0.000350624 0.000016851 -0.000136658 142 1 -0.000378915 0.000589553 0.000511622 143 1 -0.000126028 0.000109227 -0.000086645 144 1 -0.000362020 -0.000275320 0.000197218 145 1 0.000095027 -0.000034203 -0.000385402 146 1 -0.000538194 -0.000785173 -0.000232541 147 1 0.000037096 -0.000036588 0.000171007 148 6 0.000041312 -0.000169463 -0.000134837 149 1 -0.000150414 0.000621993 0.000127368 150 1 -0.000066025 -0.000219108 0.000040861 151 1 0.000565014 0.000420275 -0.000184540 152 1 -0.000061228 0.000065652 -0.000130487 153 1 0.001021345 0.000555013 -0.000036972 154 1 -0.000141168 -0.000179180 -0.000013414 155 1 0.000142421 0.000687914 -0.000103178 156 1 -0.000149390 -0.000152211 -0.000183993 157 1 0.000067319 -0.000205643 0.000186665 158 1 -0.000113752 0.000202892 0.000100257 159 6 -0.000213041 -0.000008998 0.000325609 160 6 0.000058301 0.000365733 0.000091946 161 1 0.000240685 0.000144794 0.000053126 162 1 0.000089826 -0.000229327 -0.000062395 163 1 -0.000140109 0.000120241 -0.000138221 164 1 -0.000277506 -0.000036150 0.000035474 165 1 0.000066064 -0.000025866 -0.000254169 166 1 0.000103778 -0.000130373 0.000175488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261299 RMS 0.000356508 Leave Link 716 at Wed May 11 18:12:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.009348628 RMS 0.001186712 Search for a local minimum. Step number 14 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11867D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 DE= 1.95D-03 DEPred=-1.36D-04 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.74D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95105. Iteration 1 RMS(Cart)= 0.07121161 RMS(Int)= 0.00079518 Iteration 2 RMS(Cart)= 0.00203014 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 4.98D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60498 0.00010 0.00561 0.00000 0.00561 4.61058 R2 3.52475 0.00107 0.00260 0.00000 0.00260 3.52735 R3 3.53197 -0.00135 0.00177 0.00000 0.00177 3.53374 R4 4.31319 0.00532 0.01467 0.00000 0.01467 4.32785 R5 4.30667 0.00019 0.00435 0.00000 0.00435 4.31101 R6 3.52040 0.00086 0.00331 0.00000 0.00331 3.52370 R7 3.51627 -0.00021 0.00239 0.00000 0.00239 3.51866 R8 4.74081 -0.00210 0.01353 0.00000 0.01354 4.75435 R9 2.68532 0.00132 -0.00008 0.00000 -0.00008 2.68524 R10 2.67909 -0.00104 -0.00149 0.00000 -0.00149 2.67760 R11 2.65042 0.00020 0.00016 0.00000 0.00016 2.65058 R12 2.85750 0.00000 -0.00147 0.00000 -0.00147 2.85604 R13 2.06012 0.00009 0.00020 0.00000 0.00020 2.06032 R14 2.63521 -0.00001 0.00053 0.00000 0.00053 2.63574 R15 2.64000 -0.00022 0.00024 0.00000 0.00024 2.64025 R16 2.85592 -0.00014 -0.00075 0.00000 -0.00075 2.85517 R17 2.05997 0.00010 0.00023 0.00000 0.00023 2.06020 R18 2.64243 -0.00050 -0.00015 0.00000 -0.00015 2.64229 R19 2.84027 -0.00121 -0.00095 0.00000 -0.00095 2.83932 R20 2.07199 0.00009 0.00072 0.00000 0.00072 2.07270 R21 2.06833 0.00002 0.00114 0.00000 0.00114 2.06947 R22 2.06516 -0.00005 0.00153 0.00000 0.00153 2.06669 R23 2.07916 0.00029 0.00121 0.00000 0.00121 2.08037 R24 2.07292 0.00023 0.00101 0.00000 0.00101 2.07394 R25 2.07387 0.00027 0.00107 0.00000 0.00107 2.07494 R26 2.06278 -0.00093 0.00127 0.00000 0.00127 2.06405 R27 2.06918 0.00023 0.00110 0.00000 0.00110 2.07028 R28 2.07408 0.00065 0.00127 0.00000 0.00127 2.07534 R29 2.66679 0.00008 -0.00091 0.00000 -0.00091 2.66587 R30 2.69496 -0.00195 -0.00267 0.00000 -0.00267 2.69229 R31 2.65239 0.00018 0.00026 0.00000 0.00026 2.65265 R32 2.84950 0.00206 -0.00045 0.00000 -0.00045 2.84906 R33 2.06111 0.00009 0.00021 0.00000 0.00021 2.06132 R34 2.63128 0.00076 0.00099 0.00000 0.00099 2.63227 R35 2.64645 0.00064 0.00039 0.00000 0.00039 2.64684 R36 2.85667 -0.00014 -0.00071 0.00000 -0.00071 2.85597 R37 2.06091 0.00011 0.00025 0.00000 0.00025 2.06116 R38 2.63986 0.00012 0.00033 0.00000 0.00033 2.64019 R39 2.86178 -0.00063 -0.00169 0.00000 -0.00169 2.86010 R40 2.05958 0.00075 0.00173 0.00000 0.00173 2.06130 R41 2.07127 0.00025 0.00111 0.00000 0.00111 2.07238 R42 2.07322 0.00092 0.00094 0.00000 0.00094 2.07416 R43 2.07757 0.00028 0.00116 0.00000 0.00116 2.07872 R44 2.07623 0.00030 0.00115 0.00000 0.00115 2.07738 R45 2.07211 0.00025 0.00099 0.00000 0.00099 2.07310 R46 2.07288 0.00039 0.00104 0.00000 0.00104 2.07393 R47 2.07109 0.00028 0.00112 0.00000 0.00112 2.07221 R48 2.07834 0.00047 0.00150 0.00000 0.00150 2.07984 R49 2.66709 0.00003 -0.00032 0.00000 -0.00032 2.66677 R50 2.69516 0.00006 -0.00102 0.00000 -0.00102 2.69415 R51 2.65098 0.00014 0.00026 0.00000 0.00026 2.65124 R52 2.84665 -0.00027 -0.00046 0.00000 -0.00046 2.84619 R53 2.06225 0.00012 0.00019 0.00000 0.00019 2.06244 R54 2.63318 0.00010 0.00047 0.00000 0.00047 2.63365 R55 2.64580 0.00007 0.00028 0.00000 0.00028 2.64608 R56 2.85715 -0.00009 -0.00075 0.00000 -0.00075 2.85640 R57 2.06150 0.00012 0.00024 0.00000 0.00024 2.06174 R58 2.64165 0.00009 0.00014 0.00000 0.00014 2.64179 R59 2.86426 -0.00044 -0.00164 0.00000 -0.00164 2.86262 R60 2.07494 0.00011 0.00125 0.00000 0.00125 2.07619 R61 2.07471 0.00038 0.00107 0.00000 0.00107 2.07577 R62 2.06210 0.00075 0.00142 0.00000 0.00142 2.06352 R63 2.07925 0.00029 0.00119 0.00000 0.00119 2.08044 R64 2.07503 0.00028 0.00112 0.00000 0.00112 2.07616 R65 2.07294 0.00026 0.00103 0.00000 0.00103 2.07398 R66 2.07464 0.00029 0.00113 0.00000 0.00113 2.07577 R67 2.07228 0.00026 0.00104 0.00000 0.00104 2.07332 R68 2.07629 0.00030 0.00116 0.00000 0.00116 2.07745 R69 2.69137 -0.00082 -0.00172 0.00000 -0.00172 2.68965 R70 2.68613 -0.00011 -0.00044 0.00000 -0.00044 2.68569 R71 2.64716 -0.00002 -0.00007 0.00000 -0.00007 2.64709 R72 2.86389 -0.00037 -0.00118 0.00000 -0.00118 2.86270 R73 2.06100 0.00012 0.00026 0.00000 0.00026 2.06126 R74 2.63936 0.00038 0.00036 0.00000 0.00036 2.63972 R75 2.63907 0.00033 0.00070 0.00000 0.00070 2.63977 R76 2.85700 -0.00015 -0.00078 0.00000 -0.00078 2.85622 R77 2.06132 0.00010 0.00022 0.00000 0.00022 2.06154 R78 2.64665 0.00009 0.00016 0.00000 0.00016 2.64681 R79 2.85476 -0.00023 -0.00179 0.00000 -0.00179 2.85297 R80 2.07475 0.00045 0.00137 0.00000 0.00137 2.07611 R81 2.07356 0.00020 0.00097 0.00000 0.00097 2.07454 R82 2.07445 0.00025 0.00099 0.00000 0.00099 2.07544 R83 2.07386 0.00027 0.00106 0.00000 0.00106 2.07492 R84 2.08019 0.00029 0.00118 0.00000 0.00118 2.08137 R85 2.07386 0.00027 0.00108 0.00000 0.00108 2.07493 R86 2.07195 0.00041 0.00073 0.00000 0.00073 2.07268 R87 2.06852 0.00020 0.00112 0.00000 0.00112 2.06964 R88 2.06632 0.00050 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-0.00396 D386 -3.11449 0.00004 0.00512 0.00000 0.00512 -3.10937 D387 -3.12348 0.00034 0.00060 0.00000 0.00060 -3.12288 D388 0.05154 0.00026 0.00336 0.00000 0.00336 0.05490 D389 -0.00855 0.00013 0.00199 0.00000 0.00199 -0.00656 D390 -3.12955 0.00003 0.00443 0.00000 0.00443 -3.12512 D391 -3.12430 0.00015 -0.00007 0.00000 -0.00007 -3.12437 D392 0.03788 0.00005 0.00237 0.00000 0.00237 0.04025 D393 -0.02826 -0.00011 0.00064 0.00000 0.00064 -0.02761 D394 3.09282 -0.00001 -0.00178 0.00000 -0.00178 3.09103 D395 -3.13456 -0.00025 -0.00204 0.00000 -0.00204 -3.13660 D396 -0.01348 -0.00016 -0.00447 0.00000 -0.00447 -0.01795 D397 -1.43681 -0.00005 0.00303 0.00000 0.00303 -1.43378 D398 0.64243 -0.00002 0.00298 0.00000 0.00298 0.64541 D399 2.76041 -0.00005 0.00309 0.00000 0.00309 2.76350 D400 1.67021 0.00003 0.00022 0.00000 0.00022 1.67043 D401 -2.53373 0.00006 0.00017 0.00000 0.00017 -2.53356 D402 -0.41575 0.00003 0.00028 0.00000 0.00028 -0.41547 D403 1.74124 0.00004 0.00031 0.00000 0.00031 1.74155 D404 -2.46268 0.00007 0.00031 0.00000 0.00031 -2.46237 D405 -0.34904 0.00004 0.00053 0.00000 0.00053 -0.34851 D406 -1.37896 -0.00006 0.00281 0.00000 0.00281 -1.37615 D407 0.70030 -0.00004 0.00281 0.00000 0.00281 0.70311 D408 2.81394 -0.00006 0.00303 0.00000 0.00303 2.81697 Item Value Threshold Converged? Maximum Force 0.009349 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.498076 0.001800 NO RMS Displacement 0.071878 0.001200 NO Predicted change in Energy=-1.382070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 18:12:55 2016, MaxMem= 2147483648 cpu: 189.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.03D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.502270 0.149529 1.701544 2 15 0 3.409186 0.740383 1.253079 3 14 0 1.689078 -0.752253 1.120610 4 6 0 -1.185316 1.704695 2.475545 5 6 0 -2.504638 1.695625 3.003233 6 6 0 -3.038320 2.891525 3.505595 7 1 0 -4.055792 2.876510 3.897028 8 6 0 -2.327830 4.091775 3.505697 9 6 0 -1.029848 4.077426 2.988894 10 1 0 -0.446134 4.998133 2.977301 11 6 0 -0.447841 2.914572 2.474978 12 6 0 -3.396179 0.476051 3.047587 13 1 0 -3.107397 -0.202620 3.859400 14 1 0 -4.437503 0.778497 3.200712 15 1 0 -3.354669 -0.093970 2.115165 16 6 0 -2.952495 5.371177 4.011376 17 1 0 -3.378935 5.952389 3.179335 18 1 0 -3.763567 5.163656 4.720997 19 1 0 -2.207417 6.007317 4.507171 20 6 0 0.953614 2.993002 1.938985 21 1 0 1.004978 2.575622 0.930939 22 1 0 1.310347 4.028223 1.903180 23 1 0 1.645735 2.413577 2.564550 24 6 0 -0.863714 -1.159495 2.987090 25 6 0 -1.689919 -2.281636 2.767284 26 6 0 -1.822947 -3.241086 3.783252 27 1 0 -2.460816 -4.106532 3.598916 28 6 0 -1.170242 -3.123626 5.008180 29 6 0 -0.353775 -2.003414 5.208972 30 1 0 0.173961 -1.890034 6.156760 31 6 0 -0.178545 -1.023374 4.228774 32 6 0 -2.478518 -2.514346 1.503564 33 1 0 -2.106858 -1.929908 0.660871 34 1 0 -2.446389 -3.573596 1.221402 35 1 0 -3.531897 -2.241674 1.647663 36 6 0 -1.318060 -4.173728 6.084981 37 1 0 -0.360174 -4.680499 6.273842 38 1 0 -1.638233 -3.722906 7.035093 39 1 0 -2.055006 -4.934115 5.798247 40 6 0 0.745538 0.134778 4.537691 41 1 0 0.208082 1.091643 4.538755 42 1 0 1.210986 -0.003451 5.520904 43 1 0 1.550844 0.219169 3.792244 44 6 0 3.942803 2.413974 0.627524 45 6 0 3.329507 3.157329 -0.403377 46 6 0 3.788229 4.450818 -0.694582 47 1 0 3.300907 5.008483 -1.496251 48 6 0 4.854774 5.032420 -0.011551 49 6 0 5.473737 4.276317 0.991385 50 1 0 6.318904 4.701408 1.534831 51 6 0 5.038782 2.992263 1.332492 52 6 0 2.225373 2.617452 -1.273940 53 1 0 1.361746 3.296590 -1.273981 54 1 0 2.572280 2.521586 -2.311756 55 1 0 1.879666 1.633794 -0.949450 56 6 0 5.321027 6.435691 -0.324918 57 1 0 4.956532 7.150002 0.429360 58 1 0 6.417893 6.498281 -0.327860 59 1 0 4.951654 6.766910 -1.303879 60 6 0 5.770510 2.265664 2.442150 61 1 0 6.237485 1.340104 2.079023 62 1 0 6.552685 2.907042 2.867100 63 1 0 5.078098 1.973623 3.244540 64 6 0 4.765762 -0.430599 0.747578 65 6 0 5.194151 -1.403315 1.694203 66 6 0 6.171705 -2.337558 1.328473 67 1 0 6.483898 -3.080887 2.063168 68 6 0 6.765550 -2.336532 0.064106 69 6 0 6.370097 -1.346520 -0.838578 70 1 0 6.833060 -1.311165 -1.825754 71 6 0 5.386680 -0.398000 -0.530401 72 6 0 4.647168 -1.469016 3.105353 73 1 0 3.603280 -1.811341 3.115464 74 1 0 5.246408 -2.158588 3.714090 75 1 0 4.654962 -0.475516 3.573436 76 6 0 7.785961 -3.382741 -0.321486 77 1 0 8.349096 -3.730784 0.554496 78 1 0 7.297214 -4.262790 -0.768420 79 1 0 8.497803 -2.991346 -1.060207 80 6 0 5.039984 0.618208 -1.591720 81 1 0 5.408926 1.615774 -1.323869 82 1 0 5.481666 0.326880 -2.550636 83 1 0 3.957199 0.695022 -1.728860 84 1 0 -5.226552 6.325496 -3.412052 85 6 0 -5.338065 5.436230 -4.046034 86 6 0 -4.755664 4.212630 -3.376816 87 1 0 -4.829788 5.643726 -5.000533 88 1 0 -6.404863 5.297786 -4.267445 89 6 0 -3.767356 4.322194 -2.398785 90 6 0 -5.175784 2.927503 -3.727438 91 6 0 -3.193674 3.207480 -1.767865 92 1 0 -3.436922 5.315845 -2.093144 93 1 0 -5.953235 2.807605 -4.483085 94 6 0 -4.626458 1.779831 -3.146398 95 6 0 -3.616507 1.903196 -2.144218 96 6 0 -2.171400 3.504996 -0.694454 97 6 0 -5.155673 0.439936 -3.616880 98 15 0 -2.978986 0.271018 -1.526250 99 1 0 -1.146929 3.315800 -1.042990 100 1 0 -2.236436 4.557802 -0.391145 101 1 0 -2.307317 2.892435 0.203396 102 1 0 -5.697690 -0.084095 -2.818543 103 1 0 -5.836725 0.576315 -4.466243 104 1 0 -4.334241 -0.222981 -3.924974 105 14 0 -0.933850 0.523310 -0.516350 106 6 0 -4.389346 -0.468365 -0.573780 107 15 0 0.503988 -1.216588 -1.049568 108 6 0 -4.661786 -1.849942 -0.783554 109 6 0 -5.247167 0.273210 0.280380 110 6 0 1.658176 -0.885779 -2.465452 111 6 0 -0.090024 -2.970167 -1.383009 112 6 0 -5.742081 -2.450956 -0.131294 113 6 0 -3.806125 -2.711964 -1.679409 114 6 0 -6.318675 -0.378135 0.909516 115 6 0 -5.064655 1.742943 0.567461 116 6 0 2.803791 -1.729184 -2.555011 117 6 0 1.464877 0.122999 -3.447559 118 6 0 0.031415 -4.025558 -0.437932 119 6 0 -0.693693 -3.251568 -2.643203 120 1 0 -5.929362 -3.511820 -0.302950 121 6 0 -6.583136 -1.735797 0.727305 122 1 0 -2.798260 -2.839006 -1.270029 123 1 0 -4.246545 -3.710240 -1.793703 124 1 0 -3.684818 -2.260279 -2.672040 125 1 0 -6.962559 0.202880 1.570986 126 1 0 -5.376066 2.362447 -0.282469 127 1 0 -5.655549 2.035037 1.444132 128 1 0 -4.017105 1.980895 0.769885 129 6 0 3.704921 -1.550978 -3.608490 130 6 0 3.121900 -2.821904 -1.558752 131 6 0 2.425316 0.275160 -4.459064 132 6 0 0.266425 1.043198 -3.513527 133 6 0 -0.474093 -5.294818 -0.757912 134 6 0 0.719139 -3.897776 0.898928 135 6 0 -1.143766 -4.547897 -2.918888 136 6 0 -0.945460 -2.208187 -3.704546 137 6 0 -7.729951 -2.418507 1.436427 138 1 0 4.575996 -2.203841 -3.658981 139 6 0 3.547585 -0.545813 -4.562994 140 1 0 2.391561 -3.638491 -1.609852 141 1 0 4.120724 -3.227474 -1.751031 142 1 0 3.125169 -2.438912 -0.530243 143 1 0 2.270907 1.056714 -5.203488 144 1 0 0.285928 1.797709 -2.719268 145 1 0 0.249684 1.568782 -4.476510 146 1 0 -0.678811 0.500831 -3.413091 147 1 0 -0.380852 -6.088517 -0.016443 148 6 0 -1.061377 -5.583717 -1.988694 149 1 0 0.283160 -3.117872 1.528403 150 1 0 0.649882 -4.842488 1.452155 151 1 0 1.779974 -3.648699 0.777578 152 1 0 -1.601693 -4.738912 -3.889697 153 1 0 -0.014946 -1.838376 -4.148256 154 1 0 -1.565417 -2.628424 -4.505629 155 1 0 -1.486335 -1.355212 -3.275430 156 1 0 -8.355460 -2.979845 0.727831 157 1 0 -7.360688 -3.138345 2.182391 158 1 0 -8.365563 -1.690289 1.955675 159 6 0 4.583188 -0.328431 -5.639943 160 6 0 -1.615410 -6.955001 -2.295489 161 1 0 5.419318 0.276001 -5.254677 162 1 0 5.001747 -1.282121 -5.987676 163 1 0 4.158902 0.203280 -6.501066 164 1 0 -2.708881 -6.971033 -2.169559 165 1 0 -1.402780 -7.245729 -3.332992 166 1 0 -1.191071 -7.713855 -1.626034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0305041 0.0219644 0.0205796 Leave Link 202 at Wed May 11 18:13:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16869.9792651658 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= 166 NActive= 166 NUniq= 166 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= -0.4565168615 Hartrees. Nuclear repulsion after empirical dispersion term = 16869.5227483043 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 18:13:33 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.79D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2823802293 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1844 1859 1864 1874 1875 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 18:29:33 2016, MaxMem= 2147483648 cpu: 7532.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 18:29:47 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000640 0.000069 -0.000005 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011172 -0.001227 0.000110 Ang= -1.29 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.90D-02 Max alpha theta= 2.917 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 18:30:41 2016, MaxMem= 2147483648 cpu: 310.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89731276745 DIIS: error= 3.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89731276745 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 71.792 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.10D-03 OVMax= 1.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89733155952 Delta-E= -0.000018792067 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89733155952 IErMin= 2 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-01 0.919D+00 Coeff: 0.814D-01 0.919D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.93D-04 DE=-1.88D-05 OVMax= 1.37D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89795187978 Delta-E= -0.000620320254 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89795187978 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.93D-04 DE=-6.20D-04 OVMax= 3.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89789285525 Delta-E= 0.000059024525 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89795187978 IErMin= 1 ErrMin= 3.74D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.688D+00 0.312D+00 Coeff-En: 0.770D+00 0.230D+00 Coeff: 0.730D+00 0.270D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.94D-06 MaxDP=1.20D-03 DE= 5.90D-05 OVMax= 3.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.86D-06 CP: 1.00D+00 9.58D-01 E= -4739.89797167726 Delta-E= -0.000078822006 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89797167726 IErMin= 3 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-01 0.213D+00 0.728D+00 Coeff: 0.599D-01 0.213D+00 0.728D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.17D-04 DE=-7.88D-05 OVMax= 7.41D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 9.80D-01 8.64D-01 E= -4739.89797453086 Delta-E= -0.000002853609 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89797453086 IErMin= 4 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.139D+00 0.555D+00 0.313D+00 Coeff: -0.755D-02 0.139D+00 0.555D+00 0.313D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=2.99D-04 DE=-2.85D-06 OVMax= 4.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.15D-07 CP: 1.00D+00 9.84D-01 8.33D-01 3.86D-01 E= -4739.89797828962 Delta-E= -0.000003758752 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89797828962 IErMin= 5 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-02 0.846D-01 0.348D+00 0.219D+00 0.357D+00 Coeff: -0.816D-02 0.846D-01 0.348D+00 0.219D+00 0.357D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.17D-05 DE=-3.76D-06 OVMax= 9.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 9.86D-01 8.25D-01 4.15D-01 7.17D-01 E= -4739.89797841599 Delta-E= -0.000000126376 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89797841599 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.298D-01 0.130D+00 0.909D-01 0.259D+00 0.494D+00 Coeff: -0.360D-02 0.298D-01 0.130D+00 0.909D-01 0.259D+00 0.494D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=1.36D-05 DE=-1.26D-07 OVMax= 4.52D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 9.86D-01 8.32D-01 4.06D-01 7.39D-01 CP: 6.32D-01 E= -4739.89797842926 Delta-E= -0.000000013264 Rises=F Damp=F DIIS: error= 9.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89797842926 IErMin= 7 ErrMin= 9.80D-07 ErrMax= 9.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.116D-01 0.537D-01 0.408D-01 0.149D+00 0.376D+00 Coeff-Com: 0.371D+00 Coeff: -0.165D-02 0.116D-01 0.537D-01 0.408D-01 0.149D+00 0.376D+00 Coeff: 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=6.81D-06 DE=-1.33D-08 OVMax= 2.13D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 9.86D-01 8.33D-01 4.09D-01 7.22D-01 CP: 6.85D-01 5.88D-01 E= -4739.89797843377 Delta-E= -0.000000004515 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89797843377 IErMin= 8 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-03 0.400D-02 0.194D-01 0.157D-01 0.674D-01 0.195D+00 Coeff-Com: 0.281D+00 0.418D+00 Coeff: -0.683D-03 0.400D-02 0.194D-01 0.157D-01 0.674D-01 0.195D+00 Coeff: 0.281D+00 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.47D-06 DE=-4.51D-09 OVMax= 1.10D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.86D-01 8.32D-01 4.09D-01 7.26D-01 CP: 6.82D-01 6.54D-01 5.92D-01 E= -4739.89797843464 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89797843464 IErMin= 9 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.987D-03 0.515D-02 0.466D-02 0.248D-01 0.807D-01 Coeff-Com: 0.147D+00 0.327D+00 0.410D+00 Coeff: -0.239D-03 0.987D-03 0.515D-02 0.466D-02 0.248D-01 0.807D-01 Coeff: 0.147D+00 0.327D+00 0.410D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=1.01D-06 DE=-8.66D-10 OVMax= 3.89D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.19D-09 CP: 1.00D+00 9.86D-01 8.32D-01 4.10D-01 7.27D-01 CP: 6.85D-01 6.46D-01 6.81D-01 5.37D-01 E= -4739.89797843346 Delta-E= 0.000000001182 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89797843464 IErMin=10 ErrMin= 5.16D-08 ErrMax= 5.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.346D-03 0.195D-02 0.193D-02 0.118D-01 0.403D-01 Coeff-Com: 0.803D-01 0.195D+00 0.290D+00 0.378D+00 Coeff: -0.112D-03 0.346D-03 0.195D-02 0.193D-02 0.118D-01 0.403D-01 Coeff: 0.803D-01 0.195D+00 0.290D+00 0.378D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.97D-09 MaxDP=3.48D-07 DE= 1.18D-09 OVMax= 8.85D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.20D-09 CP: 1.00D+00 9.86D-01 8.32D-01 4.09D-01 7.28D-01 CP: 6.86D-01 6.50D-01 6.71D-01 5.88D-01 5.75D-01 E= -4739.89797843332 Delta-E= 0.000000000138 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4739.89797843464 IErMin=11 ErrMin= 2.20D-08 ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-04 0.302D-04 0.288D-03 0.401D-03 0.338D-02 0.127D-01 Coeff-Com: 0.282D-01 0.747D-01 0.126D+00 0.278D+00 0.477D+00 Coeff: -0.292D-04 0.302D-04 0.288D-03 0.401D-03 0.338D-02 0.127D-01 Coeff: 0.282D-01 0.747D-01 0.126D+00 0.278D+00 0.477D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.88D-10 MaxDP=1.77D-07 DE= 1.38D-10 OVMax= 3.58D-07 SCF Done: E(RB97D) = -4739.89797843 A.U. after 13 cycles NFock= 13 Conv=0.79D-09 -V/T= 2.0031 KE= 4.725046862616D+03 PE=-4.485981820890D+04 EE= 1.852535061955D+04 Leave Link 502 at Wed May 11 18:48:17 2016, MaxMem= 2147483648 cpu: 8134.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 18:48:38 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 18:49:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 18:52:00 2016, MaxMem= 2147483648 cpu: 1329.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.54604364D-01-4.20425744D-01-7.30197737D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000223803 0.000029291 -0.000031418 2 15 0.000076115 -0.000013909 -0.000310386 3 14 -0.000339109 0.000470631 -0.000292321 4 6 0.000064810 -0.000153696 -0.000309993 5 6 0.000065724 0.000019513 0.000107140 6 6 0.000065083 -0.000042152 0.000066568 7 1 -0.000007715 0.000025260 -0.000004088 8 6 -0.000079648 0.000072807 -0.000004174 9 6 0.000035373 -0.000069307 0.000039517 10 1 -0.000015119 0.000021643 -0.000007825 11 6 0.000097804 -0.000023160 0.000075588 12 6 -0.000217282 -0.000068833 -0.000094525 13 1 -0.000066192 0.000060246 -0.000003666 14 1 0.000083676 -0.000038008 -0.000023925 15 1 0.000025802 0.000039011 0.000178872 16 6 -0.000071712 0.000163173 0.000076687 17 1 0.000041452 -0.000050919 0.000047063 18 1 0.000056231 0.000007544 -0.000035780 19 1 -0.000041717 -0.000047261 -0.000023782 20 6 0.000191978 0.000090367 -0.000149312 21 1 0.000053867 -0.000033191 0.000101821 22 1 -0.000015458 -0.000066880 0.000006829 23 1 0.000009970 -0.000001104 -0.000027226 24 6 0.000105141 0.000016409 -0.000365242 25 6 -0.000075927 0.000071513 -0.000023904 26 6 -0.000003973 0.000073574 0.000011577 27 1 -0.000004589 -0.000008924 0.000015469 28 6 -0.000049726 -0.000105932 -0.000009348 29 6 0.000006320 0.000059532 -0.000028213 30 1 0.000004020 -0.000015796 0.000006308 31 6 0.000011571 -0.000008941 0.000096377 32 6 0.000007504 -0.000127255 -0.000162089 33 1 -0.000111437 -0.000052441 0.000094894 34 1 -0.000035194 0.000079204 0.000037764 35 1 0.000050873 -0.000029779 0.000025258 36 6 -0.000007753 -0.000125973 0.000142264 37 1 -0.000058109 0.000049374 -0.000022278 38 1 0.000016688 -0.000014569 -0.000070880 39 1 0.000042553 0.000040526 0.000017384 40 6 0.000122353 0.000056371 0.000018878 41 1 0.000029446 -0.000032538 0.000023298 42 1 0.000001580 0.000038807 -0.000077360 43 1 -0.000018870 0.000063562 0.000011544 44 6 -0.000201250 -0.000159325 0.000107549 45 6 -0.000038656 -0.000020594 -0.000006014 46 6 0.000003536 -0.000044434 0.000025443 47 1 0.000007211 0.000016178 -0.000010792 48 6 -0.000015749 0.000074770 -0.000041327 49 6 -0.000014581 -0.000036798 -0.000005748 50 1 0.000003145 0.000015266 -0.000001080 51 6 0.000074171 -0.000021103 0.000022790 52 6 -0.000097960 -0.000056851 -0.000120033 53 1 0.000054298 -0.000066781 -0.000025350 54 1 -0.000005434 0.000029703 0.000052891 55 1 -0.000020872 0.000103344 -0.000028946 56 6 0.000078758 0.000184015 -0.000030505 57 1 0.000016435 -0.000074858 -0.000038677 58 1 -0.000069098 -0.000018084 -0.000008108 59 1 0.000028183 -0.000022566 0.000053460 60 6 0.000103201 -0.000021482 0.000135677 61 1 -0.000009088 0.000045308 0.000045122 62 1 -0.000038902 -0.000057404 -0.000014132 63 1 0.000053995 -0.000016850 -0.000064425 64 6 -0.000309555 -0.000023197 0.000108523 65 6 -0.000017121 -0.000014465 0.000069697 66 6 -0.000060243 0.000018994 -0.000030120 67 1 0.000005338 -0.000018103 -0.000009340 68 6 0.000058824 -0.000063181 -0.000049170 69 6 0.000040046 0.000061354 0.000067856 70 1 0.000005087 -0.000020024 -0.000005678 71 6 0.000051699 0.000072486 0.000073212 72 6 0.000023074 -0.000088102 0.000161195 73 1 0.000079343 0.000028234 0.000010420 74 1 -0.000032045 0.000055360 -0.000020793 75 1 -0.000028816 -0.000056029 -0.000023227 76 6 0.000135280 -0.000134553 -0.000054342 77 1 -0.000034973 0.000025965 -0.000050550 78 1 0.000014956 0.000064385 0.000033471 79 1 -0.000043244 -0.000017139 0.000055421 80 6 -0.000110234 -0.000055465 -0.000240567 81 1 0.000013031 -0.000009990 -0.000034950 82 1 -0.000051003 0.000041479 0.000071031 83 1 0.000110401 0.000049372 0.000056826 84 1 -0.000007988 -0.000053437 -0.000033352 85 6 -0.000085696 0.000166583 -0.000104423 86 6 0.000001951 0.000064829 -0.000004737 87 1 -0.000015680 -0.000033452 0.000071601 88 1 0.000069369 0.000007948 0.000025720 89 6 0.000018955 -0.000023902 -0.000102198 90 6 0.000032859 -0.000020820 0.000032533 91 6 0.000029376 -0.000042533 0.000020771 92 1 -0.000007485 0.000016390 -0.000015583 93 1 -0.000004870 0.000025384 -0.000014263 94 6 -0.000111347 -0.000005601 -0.000035847 95 6 0.000050745 -0.000162342 0.000193544 96 6 0.000073746 -0.000022795 0.000252292 97 6 -0.000088993 -0.000130766 -0.000106164 98 15 -0.000221333 0.000447507 0.000002735 99 1 -0.000045217 0.000064733 0.000005789 100 1 0.000012919 -0.000062844 0.000011842 101 1 0.000036319 0.000072558 -0.000159268 102 1 0.000012988 0.000033652 -0.000069900 103 1 0.000047836 -0.000027513 0.000046812 104 1 -0.000073983 0.000031116 0.000031556 105 14 0.000354822 -0.000879663 0.000579196 106 6 0.000288770 0.000006116 0.000010370 107 15 0.000049488 0.000307410 -0.000015083 108 6 0.000014807 -0.000073914 -0.000024716 109 6 -0.000018300 0.000005635 -0.000045811 110 6 -0.000056583 0.000018705 0.000254580 111 6 -0.000007655 0.000141331 0.000338800 112 6 0.000019767 0.000065239 -0.000031957 113 6 0.000045939 -0.000135574 -0.000088379 114 6 -0.000010227 0.000011699 -0.000075822 115 6 0.000091126 0.000093853 0.000028073 116 6 -0.000015678 -0.000015597 -0.000024206 117 6 -0.000014883 0.000014863 0.000036936 118 6 0.000046725 0.000025318 -0.000038855 119 6 0.000057526 0.000047655 -0.000026466 120 1 -0.000008567 -0.000010996 0.000021574 121 6 -0.000042611 -0.000014542 0.000060543 122 1 -0.000136585 0.000032794 0.000024389 123 1 0.000048153 0.000047250 0.000010190 124 1 -0.000006032 -0.000032168 0.000083012 125 1 -0.000016681 -0.000011652 0.000017070 126 1 -0.000000218 0.000005696 -0.000020782 127 1 0.000079898 0.000030822 -0.000078159 128 1 -0.000143619 0.000030936 -0.000092467 129 6 -0.000060108 -0.000028052 -0.000023558 130 6 0.000106161 -0.000038194 0.000155446 131 6 0.000049549 0.000027083 0.000060478 132 6 -0.000180221 -0.000011602 -0.000002147 133 6 0.000033152 0.000030806 -0.000042913 134 6 0.000048398 -0.000004101 0.000174856 135 6 0.000139559 -0.000045502 -0.000033399 136 6 -0.000150310 0.000095431 -0.000067301 137 6 -0.000146921 -0.000093987 0.000075509 138 1 0.000018208 0.000015234 -0.000007736 139 6 0.000043773 0.000022359 -0.000054215 140 1 0.000037844 -0.000006505 -0.000005069 141 1 -0.000075048 0.000008676 0.000055780 142 1 -0.000046364 -0.000102229 -0.000111257 143 1 0.000030143 0.000004690 -0.000009570 144 1 0.000026561 -0.000020967 -0.000130545 145 1 -0.000063245 -0.000037302 0.000035496 146 1 0.000105025 0.000139516 -0.000011635 147 1 -0.000038036 -0.000020353 -0.000012015 148 6 -0.000063947 -0.000053844 -0.000025820 149 1 0.000153730 -0.000123081 -0.000135100 150 1 -0.000001572 0.000091174 0.000004421 151 1 -0.000058461 -0.000018318 0.000013737 152 1 -0.000035126 -0.000019418 0.000011167 153 1 -0.000034954 -0.000020409 -0.000016063 154 1 0.000022741 0.000084329 0.000057279 155 1 0.000128553 -0.000073255 -0.000106877 156 1 0.000043649 0.000050817 0.000034187 157 1 -0.000009606 0.000056863 -0.000059432 158 1 0.000028584 -0.000041353 -0.000026524 159 6 0.000103319 -0.000000007 -0.000136451 160 6 -0.000063204 -0.000170079 -0.000048555 161 1 -0.000057632 -0.000034603 -0.000017627 162 1 -0.000032161 0.000054109 0.000023362 163 1 0.000022925 -0.000038052 0.000046446 164 1 0.000073334 0.000013413 -0.000000063 165 1 -0.000006573 0.000025230 0.000067027 166 1 -0.000019363 0.000038942 -0.000042888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879663 RMS 0.000099126 Leave Link 716 at Wed May 11 18:52:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000593365 RMS 0.000097262 Search for a local minimum. Step number 15 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97262D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00229 0.00248 0.00280 0.00313 Eigenvalues --- 0.00338 0.00427 0.00523 0.00530 0.00532 Eigenvalues --- 0.00544 0.00557 0.00563 0.00571 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00580 0.00585 Eigenvalues --- 0.00586 0.00591 0.00598 0.00599 0.00600 Eigenvalues --- 0.00607 0.00611 0.00620 0.00637 0.00684 Eigenvalues --- 0.00823 0.01053 0.01127 0.01148 0.01156 Eigenvalues --- 0.01207 0.01224 0.01249 0.01256 0.01283 Eigenvalues --- 0.01288 0.01300 0.01303 0.01310 0.01316 Eigenvalues --- 0.01317 0.01323 0.01332 0.01337 0.01347 Eigenvalues --- 0.01357 0.01366 0.01386 0.01406 0.01455 Eigenvalues --- 0.01461 0.01463 0.01465 0.01468 0.01468 Eigenvalues --- 0.01471 0.01473 0.01498 0.01551 0.01602 Eigenvalues --- 0.01717 0.01733 0.01742 0.01762 0.01782 Eigenvalues --- 0.01793 0.01825 0.01891 0.01918 0.01927 Eigenvalues --- 0.01935 0.01940 0.01955 0.01960 0.01992 Eigenvalues --- 0.02028 0.02029 0.02030 0.02031 0.02032 Eigenvalues --- 0.02032 0.02032 0.02035 0.02035 0.02035 Eigenvalues --- 0.02037 0.02041 0.02048 0.02049 0.02050 Eigenvalues --- 0.02054 0.02055 0.02059 0.02060 0.02063 Eigenvalues --- 0.02064 0.02066 0.02072 0.02077 0.02115 Eigenvalues --- 0.02634 0.03131 0.03509 0.04334 0.04827 Eigenvalues --- 0.05171 0.06145 0.06838 0.06897 0.06922 Eigenvalues --- 0.06938 0.06952 0.06982 0.06996 0.07026 Eigenvalues --- 0.07041 0.07047 0.07049 0.07062 0.07063 Eigenvalues --- 0.07064 0.07065 0.07066 0.07072 0.07075 Eigenvalues --- 0.07077 0.07084 0.07088 0.07093 0.07107 Eigenvalues --- 0.07111 0.07119 0.07120 0.07123 0.07132 Eigenvalues --- 0.07135 0.07140 0.07146 0.07146 0.07146 Eigenvalues --- 0.07153 0.07155 0.07156 0.07160 0.07165 Eigenvalues --- 0.07183 0.07184 0.07185 0.07189 0.07203 Eigenvalues --- 0.07213 0.07215 0.07244 0.07260 0.07305 Eigenvalues --- 0.07625 0.08001 0.08558 0.09773 0.09987 Eigenvalues --- 0.10777 0.11409 0.12082 0.12809 0.14543 Eigenvalues --- 0.15209 0.15400 0.15616 0.15780 0.15913 Eigenvalues --- 0.15969 0.15982 0.15991 0.15993 0.15996 Eigenvalues --- 0.15996 0.15997 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16037 0.16041 0.16135 Eigenvalues --- 0.16712 0.17022 0.18114 0.20229 0.20686 Eigenvalues --- 0.20921 0.20965 0.21397 0.21526 0.21580 Eigenvalues --- 0.21755 0.21882 0.22056 0.22555 0.23341 Eigenvalues --- 0.23421 0.23431 0.23434 0.23438 0.23439 Eigenvalues --- 0.23452 0.23465 0.23469 0.23475 0.23476 Eigenvalues --- 0.23477 0.23478 0.23481 0.23493 0.23519 Eigenvalues --- 0.24164 0.24401 0.24556 0.24899 0.24958 Eigenvalues --- 0.24971 0.24972 0.24976 0.24979 0.24979 Eigenvalues --- 0.24981 0.24981 0.24983 0.24985 0.24988 Eigenvalues --- 0.24989 0.24990 0.24992 0.24992 0.24994 Eigenvalues --- 0.24994 0.24994 0.24995 0.24996 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25002 0.30185 0.30410 0.30528 0.30576 Eigenvalues --- 0.30609 0.30699 0.30718 0.30786 0.30826 Eigenvalues --- 0.30852 0.30922 0.30930 0.30938 0.30943 Eigenvalues --- 0.30945 0.30978 0.30992 0.31023 0.31056 Eigenvalues --- 0.31073 0.31090 0.31156 0.31170 0.31313 Eigenvalues --- 0.32079 0.32649 0.33284 0.33301 0.33315 Eigenvalues --- 0.33334 0.33341 0.33356 0.33370 0.33396 Eigenvalues --- 0.33440 0.33486 0.33509 0.33511 0.33516 Eigenvalues --- 0.33529 0.33578 0.33582 0.33585 0.33593 Eigenvalues --- 0.33605 0.33608 0.33623 0.33628 0.33634 Eigenvalues --- 0.33643 0.33652 0.33653 0.33655 0.33665 Eigenvalues --- 0.33668 0.33676 0.33684 0.33688 0.33702 Eigenvalues --- 0.33708 0.33710 0.33712 0.33715 0.33722 Eigenvalues --- 0.33732 0.33736 0.33738 0.33741 0.33743 Eigenvalues --- 0.33746 0.33750 0.33756 0.33762 0.33770 Eigenvalues --- 0.33772 0.33779 0.33790 0.33793 0.33795 Eigenvalues --- 0.33804 0.33815 0.33824 0.33866 0.33889 Eigenvalues --- 0.33913 0.33925 0.33946 0.33964 0.33985 Eigenvalues --- 0.34011 0.34028 0.34082 0.34110 0.34162 Eigenvalues --- 0.34305 0.34406 0.34416 0.34445 0.34452 Eigenvalues --- 0.34462 0.34469 0.34472 0.34473 0.34475 Eigenvalues --- 0.34478 0.34483 0.34521 0.34531 0.34533 Eigenvalues --- 0.34541 0.34543 0.34595 0.35128 0.38113 Eigenvalues --- 0.38685 0.38819 0.38858 0.39145 0.39200 Eigenvalues --- 0.39276 0.39546 0.39684 0.39719 0.39799 Eigenvalues --- 0.39874 0.40017 0.40357 0.40388 0.41180 Eigenvalues --- 0.42353 0.42404 0.42498 0.42532 0.42553 Eigenvalues --- 0.42654 0.42796 0.42849 0.43813 0.44010 Eigenvalues --- 0.44097 0.44127 0.44158 0.44240 0.44370 Eigenvalues --- 0.44399 0.44514 0.44585 0.44626 0.44666 Eigenvalues --- 0.44668 0.44695 0.44716 0.44727 0.45150 Eigenvalues --- 0.45242 0.45335 0.45350 0.45358 0.45424 Eigenvalues --- 0.45475 0.45494 0.46717 0.50869 0.65969 Eigenvalues --- 0.82902 0.98447 RFO step: Lambda=-3.12442460D-04 EMin= 1.79729950D-03 Quartic linear search produced a step of 0.00778. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.06082986 RMS(Int)= 0.00026980 Iteration 2 RMS(Cart)= 0.00091924 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001049 ITry= 1 IFail=0 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61058 -0.00042 0.00000 -0.00703 -0.00705 4.60353 R2 3.52735 -0.00018 0.00000 -0.00310 -0.00310 3.52425 R3 3.53374 -0.00020 0.00000 -0.00249 -0.00249 3.53125 R4 4.32785 -0.00026 -0.00001 -0.01533 -0.01531 4.31255 R5 4.31101 -0.00025 0.00000 -0.00529 -0.00530 4.30572 R6 3.52370 -0.00016 0.00000 -0.00374 -0.00374 3.51996 R7 3.51866 -0.00013 0.00000 -0.00280 -0.00280 3.51586 R8 4.75435 -0.00047 -0.00001 -0.01610 -0.01613 4.73822 R9 2.68524 0.00020 0.00000 0.00014 0.00014 2.68538 R10 2.67760 0.00014 0.00000 0.00127 0.00128 2.67888 R11 2.65058 0.00008 0.00000 -0.00032 -0.00032 2.65026 R12 2.85604 0.00012 0.00000 0.00140 0.00140 2.85743 R13 2.06032 0.00001 0.00000 -0.00028 -0.00028 2.06003 R14 2.63574 0.00003 0.00000 -0.00072 -0.00072 2.63502 R15 2.64025 0.00006 0.00000 -0.00042 -0.00043 2.63982 R16 2.85517 0.00009 0.00000 0.00071 0.00071 2.85588 R17 2.06020 0.00001 0.00000 -0.00031 -0.00031 2.05989 R18 2.64229 0.00005 0.00000 -0.00009 -0.00009 2.64220 R19 2.83932 0.00024 0.00000 0.00114 0.00114 2.84046 R20 2.07270 -0.00006 0.00000 -0.00088 -0.00088 2.07182 R21 2.06947 -0.00009 0.00000 -0.00132 -0.00132 2.06815 R22 2.06669 -0.00017 0.00000 -0.00184 -0.00184 2.06485 R23 2.08037 -0.00008 0.00000 -0.00137 -0.00137 2.07901 R24 2.07394 -0.00006 0.00000 -0.00116 -0.00116 2.07278 R25 2.07494 -0.00007 0.00000 -0.00122 -0.00122 2.07372 R26 2.06405 -0.00008 0.00000 -0.00144 -0.00144 2.06261 R27 2.07028 -0.00007 0.00000 -0.00125 -0.00125 2.06903 R28 2.07534 -0.00001 0.00000 -0.00129 -0.00129 2.07405 R29 2.66587 0.00018 0.00000 0.00080 0.00080 2.66668 R30 2.69229 0.00013 0.00000 0.00234 0.00234 2.69463 R31 2.65265 0.00007 0.00000 -0.00041 -0.00041 2.65224 R32 2.84906 0.00007 0.00000 0.00037 0.00037 2.84942 R33 2.06132 0.00001 0.00000 -0.00030 -0.00030 2.06102 R34 2.63227 0.00002 0.00000 -0.00116 -0.00116 2.63110 R35 2.64684 0.00007 0.00000 -0.00053 -0.00052 2.64631 R36 2.85597 0.00008 0.00000 0.00066 0.00066 2.85663 R37 2.06116 0.00001 0.00000 -0.00033 -0.00033 2.06083 R38 2.64019 0.00002 0.00000 -0.00057 -0.00057 2.63962 R39 2.86010 0.00017 0.00000 0.00170 0.00170 2.86180 R40 2.06130 -0.00014 0.00000 -0.00194 -0.00194 2.05936 R41 2.07238 -0.00009 0.00000 -0.00129 -0.00129 2.07109 R42 2.07416 -0.00005 0.00000 -0.00107 -0.00107 2.07309 R43 2.07872 -0.00008 0.00000 -0.00131 -0.00131 2.07741 R44 2.07738 -0.00007 0.00000 -0.00131 -0.00131 2.07607 R45 2.07310 -0.00006 0.00000 -0.00113 -0.00113 2.07197 R46 2.07393 -0.00004 0.00000 -0.00115 -0.00115 2.07278 R47 2.07221 -0.00007 0.00000 -0.00128 -0.00128 2.07093 R48 2.07984 -0.00002 0.00000 -0.00152 -0.00152 2.07832 R49 2.66677 0.00016 0.00000 0.00024 0.00024 2.66700 R50 2.69415 0.00017 0.00000 0.00090 0.00090 2.69505 R51 2.65124 0.00006 0.00000 -0.00042 -0.00042 2.65081 R52 2.84619 0.00012 0.00000 0.00048 0.00048 2.84667 R53 2.06244 0.00001 0.00000 -0.00026 -0.00026 2.06218 R54 2.63365 0.00003 0.00000 -0.00066 -0.00066 2.63299 R55 2.64608 0.00006 0.00000 -0.00044 -0.00044 2.64564 R56 2.85640 0.00009 0.00000 0.00071 0.00071 2.85711 R57 2.06174 0.00001 0.00000 -0.00032 -0.00032 2.06142 R58 2.64179 0.00006 0.00000 -0.00033 -0.00033 2.64146 R59 2.86262 0.00015 0.00000 0.00163 0.00163 2.86425 R60 2.07619 -0.00008 0.00000 -0.00142 -0.00142 2.07477 R61 2.07577 -0.00006 0.00000 -0.00119 -0.00119 2.07458 R62 2.06352 -0.00010 0.00000 -0.00159 -0.00159 2.06193 R63 2.08044 -0.00008 0.00000 -0.00135 -0.00135 2.07909 R64 2.07616 -0.00007 0.00000 -0.00128 -0.00128 2.07488 R65 2.07398 -0.00006 0.00000 -0.00118 -0.00118 2.07280 R66 2.07577 -0.00006 0.00000 -0.00126 -0.00126 2.07451 R67 2.07332 -0.00007 0.00000 -0.00119 -0.00119 2.07213 R68 2.07745 -0.00008 0.00000 -0.00132 -0.00132 2.07614 R69 2.68965 0.00020 0.00000 0.00160 0.00160 2.69126 R70 2.68569 0.00010 0.00000 0.00030 0.00030 2.68600 R71 2.64709 0.00008 0.00000 -0.00010 -0.00010 2.64698 R72 2.86270 0.00011 0.00000 0.00113 0.00113 2.86383 R73 2.06126 0.00001 0.00000 -0.00034 -0.00034 2.06091 R74 2.63972 0.00006 0.00000 -0.00053 -0.00053 2.63919 R75 2.63977 0.00001 0.00000 -0.00091 -0.00091 2.63886 R76 2.85622 0.00009 0.00000 0.00073 0.00073 2.85696 R77 2.06154 0.00001 0.00000 -0.00031 -0.00031 2.06123 R78 2.64681 0.00006 0.00000 -0.00035 -0.00035 2.64646 R79 2.85297 0.00014 0.00000 0.00174 0.00174 2.85471 R80 2.07611 -0.00008 0.00000 -0.00152 -0.00152 2.07459 R81 2.07454 -0.00006 0.00000 -0.00112 -0.00112 2.07341 R82 2.07544 -0.00006 0.00000 -0.00112 -0.00112 2.07431 R83 2.07492 -0.00007 0.00000 -0.00121 -0.00121 2.07371 R84 2.08137 -0.00007 0.00000 -0.00133 -0.00133 2.08004 R85 2.07493 -0.00007 0.00000 -0.00123 -0.00123 2.07370 R86 2.07268 -0.00001 0.00000 -0.00081 -0.00081 2.07187 R87 2.06964 -0.00009 0.00000 -0.00130 -0.00130 2.06834 R88 2.06762 -0.00011 0.00000 -0.00150 -0.00150 2.06612 R89 2.07454 -0.00006 0.00000 -0.00118 -0.00118 2.07335 R90 2.85608 0.00010 0.00000 0.00085 0.00085 2.85693 R91 2.08082 -0.00008 0.00000 -0.00135 -0.00135 2.07947 R92 2.07547 -0.00007 0.00000 -0.00127 -0.00127 2.07420 R93 2.63568 0.00001 0.00000 -0.00109 -0.00109 2.63459 R94 2.63953 0.00005 0.00000 -0.00085 -0.00085 2.63868 R95 2.65219 0.00011 0.00000 0.00001 0.00001 2.65221 R96 2.06140 0.00001 0.00000 -0.00036 -0.00036 2.06104 R97 2.06128 0.00001 0.00000 -0.00029 -0.00029 2.06099 R98 2.64326 0.00007 0.00000 -0.00031 -0.00031 2.64296 R99 2.68686 0.00009 0.00000 0.00133 0.00133 2.68819 R100 2.85703 0.00014 0.00000 0.00114 0.00114 2.85817 R101 2.69879 0.00027 0.00000 0.00185 0.00185 2.70065 R102 2.86388 0.00015 0.00000 0.00160 0.00160 2.86548 R103 3.51119 -0.00010 0.00000 -0.00079 -0.00079 3.51040 R104 2.07596 -0.00006 0.00000 -0.00147 -0.00147 2.07449 R105 2.07408 -0.00006 0.00000 -0.00106 -0.00106 2.07302 R106 2.06995 -0.00017 0.00000 -0.00209 -0.00209 2.06786 R107 2.07503 -0.00007 0.00000 -0.00135 -0.00135 2.07367 R108 2.07341 -0.00007 0.00000 -0.00125 -0.00125 2.07216 R109 2.07795 -0.00008 0.00000 -0.00135 -0.00135 2.07660 R110 4.33655 0.00018 0.00000 0.00071 0.00071 4.33727 R111 3.50645 -0.00019 0.00000 -0.00330 -0.00330 3.50314 R112 4.38276 -0.00017 0.00000 -0.00846 -0.00844 4.37431 R113 2.69044 0.00015 0.00000 0.00117 0.00117 2.69162 R114 2.68273 -0.00005 0.00000 -0.00035 -0.00035 2.68238 R115 3.50814 -0.00013 0.00000 -0.00028 -0.00028 3.50785 R116 3.55503 -0.00013 0.00000 0.00063 0.00063 3.55567 R117 2.64136 0.00006 0.00000 -0.00046 -0.00046 2.64090 R118 2.85204 0.00001 0.00000 0.00075 0.00075 2.85279 R119 2.65114 0.00005 0.00000 -0.00032 -0.00032 2.65082 R120 2.85082 0.00012 0.00000 0.00133 0.00134 2.85216 R121 2.69363 0.00011 0.00000 0.00263 0.00264 2.69627 R122 2.68549 0.00017 0.00000 0.00127 0.00127 2.68677 R123 2.68698 0.00006 0.00000 0.00143 0.00143 2.68841 R124 2.69357 0.00014 0.00000 0.00168 0.00168 2.69525 R125 2.06143 0.00001 0.00000 -0.00028 -0.00028 2.06115 R126 2.64293 0.00007 0.00000 -0.00055 -0.00055 2.64237 R127 2.06968 -0.00012 0.00000 -0.00168 -0.00168 2.06800 R128 2.07318 -0.00006 0.00000 -0.00116 -0.00116 2.07202 R129 2.07358 -0.00009 0.00000 -0.00145 -0.00145 2.07214 R130 2.63641 0.00004 0.00000 -0.00057 -0.00057 2.63585 R131 2.06119 0.00001 0.00000 -0.00029 -0.00029 2.06091 R132 2.07280 0.00002 0.00000 -0.00054 -0.00054 2.07226 R133 2.07270 -0.00010 0.00000 -0.00135 -0.00135 2.07135 R134 2.06574 -0.00015 0.00000 -0.00158 -0.00158 2.06416 R135 2.64130 0.00007 0.00000 -0.00015 -0.00015 2.64115 R136 2.85828 0.00016 0.00000 0.00174 0.00174 2.86002 R137 2.65151 0.00011 0.00000 -0.00020 -0.00021 2.65130 R138 2.85805 0.00014 0.00000 0.00109 0.00109 2.85914 R139 2.65165 0.00011 0.00000 0.00007 0.00007 2.65172 R140 2.85123 0.00011 0.00000 0.00060 0.00060 2.85183 R141 2.64497 0.00009 0.00000 -0.00031 -0.00031 2.64466 R142 2.85247 0.00016 0.00000 0.00127 0.00127 2.85375 R143 2.85601 0.00009 0.00000 0.00074 0.00074 2.85675 R144 2.05933 0.00001 0.00000 -0.00034 -0.00034 2.05898 R145 2.63628 0.00004 0.00000 -0.00114 -0.00114 2.63514 R146 2.07252 -0.00002 0.00000 -0.00154 -0.00154 2.07098 R147 2.06932 -0.00008 0.00000 -0.00127 -0.00127 2.06805 R148 2.07399 -0.00014 0.00000 -0.00217 -0.00217 2.07182 R149 2.63499 0.00003 0.00000 -0.00130 -0.00130 2.63369 R150 2.06044 0.00001 0.00000 -0.00037 -0.00037 2.06007 R151 2.07054 -0.00011 0.00000 -0.00171 -0.00172 2.06882 R152 2.07341 -0.00005 0.00000 -0.00102 -0.00102 2.07239 R153 2.06812 -0.00016 0.00000 -0.00223 -0.00223 2.06589 R154 2.06009 0.00000 0.00000 -0.00039 -0.00039 2.05969 R155 2.63425 0.00006 0.00000 -0.00102 -0.00102 2.63323 R156 2.06540 -0.00023 0.00000 -0.00268 -0.00268 2.06272 R157 2.07297 -0.00008 0.00000 -0.00124 -0.00124 2.07173 R158 2.07193 -0.00006 0.00000 -0.00168 -0.00169 2.07025 R159 2.63546 0.00002 0.00000 -0.00136 -0.00136 2.63409 R160 2.06028 0.00001 0.00000 -0.00032 -0.00032 2.05996 R161 2.06966 -0.00003 0.00000 -0.00149 -0.00149 2.06817 R162 2.07240 -0.00009 0.00000 -0.00139 -0.00139 2.07102 R163 2.07376 -0.00016 0.00000 -0.00211 -0.00211 2.07165 R164 2.07739 -0.00007 0.00000 -0.00128 -0.00128 2.07611 R165 2.07954 -0.00008 0.00000 -0.00135 -0.00135 2.07819 R166 2.07347 -0.00006 0.00000 -0.00112 -0.00112 2.07236 R167 2.85314 0.00008 0.00000 0.00067 0.00067 2.85381 R168 2.85436 0.00009 0.00000 0.00075 0.00075 2.85511 R169 2.08117 -0.00007 0.00000 -0.00126 -0.00126 2.07992 R170 2.07495 -0.00007 0.00000 -0.00122 -0.00122 2.07372 R171 2.07377 -0.00006 0.00000 -0.00113 -0.00113 2.07264 R172 2.08024 -0.00008 0.00000 -0.00133 -0.00133 2.07891 R173 2.07539 -0.00007 0.00000 -0.00124 -0.00124 2.07415 R174 2.07362 -0.00006 0.00000 -0.00112 -0.00112 2.07250 A1 2.39697 -0.00052 0.00000 -0.00372 -0.00374 2.39323 A2 1.64944 0.00019 0.00000 0.00107 0.00106 1.65050 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D403 1.74155 0.00001 0.00000 0.00023 0.00023 1.74178 D404 -2.46237 0.00001 0.00000 0.00026 0.00026 -2.46211 D405 -0.34851 0.00001 0.00000 -0.00002 -0.00002 -0.34853 D406 -1.37615 -0.00001 0.00000 -0.00352 -0.00352 -1.37967 D407 0.70311 -0.00001 0.00000 -0.00349 -0.00349 0.69962 D408 2.81697 -0.00002 0.00000 -0.00377 -0.00377 2.81320 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.316409 0.001800 NO RMS Displacement 0.060716 0.001200 NO Predicted change in Energy=-1.487380D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 18:52:49 2016, MaxMem= 2147483648 cpu: 95.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.21D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.510132 0.058982 1.712155 2 15 0 3.392632 0.715083 1.254897 3 14 0 1.685575 -0.783504 1.076863 4 6 0 -1.202890 1.576679 2.545661 5 6 0 -2.512575 1.530167 3.095136 6 6 0 -3.047914 2.695742 3.662350 7 1 0 -4.057363 2.652192 4.071598 8 6 0 -2.349791 3.901978 3.706472 9 6 0 -1.062037 3.924708 3.165555 10 1 0 -0.488477 4.851423 3.186178 11 6 0 -0.477535 2.793945 2.587047 12 6 0 -3.392450 0.300448 3.099700 13 1 0 -3.095076 -0.401454 3.887677 14 1 0 -4.435964 0.585690 3.265428 15 1 0 -3.346785 -0.238250 2.150148 16 6 0 -2.975463 5.148723 4.287920 17 1 0 -3.423111 5.765735 3.494658 18 1 0 -3.769664 4.898184 5.001777 19 1 0 -2.226471 5.765975 4.799993 20 6 0 0.913025 2.916344 2.029646 21 1 0 0.953448 2.541702 1.005269 22 1 0 1.254307 3.956678 2.031394 23 1 0 1.623901 2.321945 2.617816 24 6 0 -0.841142 -1.304327 2.946541 25 6 0 -1.660795 -2.424893 2.693901 26 6 0 -1.763563 -3.429197 3.668905 27 1 0 -2.394230 -4.293670 3.458060 28 6 0 -1.088954 -3.359815 4.884900 29 6 0 -0.284559 -2.238164 5.121297 30 1 0 0.257630 -2.160069 6.064278 31 6 0 -0.139089 -1.212517 4.184275 32 6 0 -2.470183 -2.616996 1.436284 33 1 0 -2.127662 -1.990624 0.612923 34 1 0 -2.427625 -3.662069 1.108912 35 1 0 -3.524164 -2.369813 1.613786 36 6 0 -1.202859 -4.459265 5.916091 37 1 0 -0.234812 -4.958302 6.065584 38 1 0 -1.512642 -4.055799 6.889842 39 1 0 -1.933026 -5.217137 5.608416 40 6 0 0.771382 -0.054759 4.536467 41 1 0 0.217173 0.889428 4.603401 42 1 0 1.261366 -0.236889 5.499650 43 1 0 1.558283 0.088066 3.781520 44 6 0 3.914919 2.410441 0.686942 45 6 0 3.304768 3.180025 -0.326604 46 6 0 3.753634 4.486277 -0.571418 47 1 0 3.269077 5.064539 -1.359873 48 6 0 4.806414 5.057179 0.140662 49 6 0 5.423001 4.275139 1.124667 50 1 0 6.257849 4.691587 1.689972 51 6 0 4.999551 2.976181 1.420042 52 6 0 2.214809 2.659642 -1.226835 53 1 0 1.346741 3.331779 -1.215915 54 1 0 2.574805 2.600415 -2.262258 55 1 0 1.872207 1.664575 -0.938697 56 6 0 5.261373 6.474844 -0.122280 57 1 0 4.882533 7.158989 0.651597 58 1 0 6.356870 6.547988 -0.112654 59 1 0 4.897934 6.834381 -1.092736 60 6 0 5.729924 2.223126 2.514023 61 1 0 6.218015 1.319583 2.126075 62 1 0 6.494733 2.861606 2.972035 63 1 0 5.033010 1.890526 3.295501 64 6 0 4.761308 -0.432970 0.735082 65 6 0 5.205858 -1.413366 1.667500 66 6 0 6.200343 -2.323608 1.287388 67 1 0 6.525326 -3.072650 2.010372 68 6 0 6.799172 -2.290226 0.026129 69 6 0 6.389829 -1.290758 -0.859027 70 1 0 6.856159 -1.229681 -1.843179 71 6 0 5.388791 -0.365323 -0.538488 72 6 0 4.667929 -1.509156 3.081048 73 1 0 3.633932 -1.877845 3.092945 74 1 0 5.287409 -2.189337 3.678919 75 1 0 4.652352 -0.521793 3.560390 76 6 0 7.842329 -3.309188 -0.372859 77 1 0 8.407028 -3.662021 0.499391 78 1 0 7.373070 -4.189288 -0.838453 79 1 0 8.549988 -2.890291 -1.099450 80 6 0 5.026916 0.661324 -1.585914 81 1 0 5.398717 1.656154 -1.313627 82 1 0 5.455599 0.381160 -2.553234 83 1 0 3.943175 0.740099 -1.707147 84 1 0 -5.162060 6.422628 -3.304288 85 6 0 -5.286165 5.542990 -3.948199 86 6 0 -4.722399 4.302821 -3.292639 87 1 0 -4.773678 5.752914 -4.899085 88 1 0 -6.354062 5.422977 -4.171726 89 6 0 -3.734127 4.385411 -2.312744 90 6 0 -5.160511 3.028341 -3.658004 91 6 0 -3.177266 3.255810 -1.693322 92 1 0 -3.390580 5.370631 -1.995179 93 1 0 -5.938592 2.929655 -4.415849 94 6 0 -4.630040 1.865516 -3.090111 95 6 0 -3.617185 1.961398 -2.086458 96 6 0 -2.155730 3.530787 -0.612376 97 6 0 -5.180913 0.540182 -3.579337 98 15 0 -3.000533 0.311866 -1.495234 99 1 0 -1.131036 3.359120 -0.966821 100 1 0 -2.226656 4.574107 -0.280944 101 1 0 -2.286623 2.894148 0.267951 102 1 0 -5.742697 0.020241 -2.793068 103 1 0 -5.848840 0.697457 -4.434634 104 1 0 -4.370349 -0.136436 -3.883853 105 14 0 -0.950843 0.508645 -0.481372 106 6 0 -4.416778 -0.430123 -0.557036 107 15 0 0.503340 -1.183580 -1.097788 108 6 0 -4.712567 -1.802788 -0.795899 109 6 0 -5.264720 0.308774 0.308921 110 6 0 1.652824 -0.776128 -2.497226 111 6 0 -0.068268 -2.930821 -1.498721 112 6 0 -5.807067 -2.395800 -0.160738 113 6 0 -3.872754 -2.663671 -1.708358 114 6 0 -6.351416 -0.335439 0.918674 115 6 0 -5.058412 1.770515 0.623128 116 6 0 2.800577 -1.611710 -2.639465 117 6 0 1.453526 0.283330 -3.424197 118 6 0 0.085998 -4.029636 -0.608368 119 6 0 -0.687046 -3.163576 -2.762510 120 1 0 -6.013316 -3.449139 -0.354623 121 6 0 -6.639946 -1.683716 0.707851 122 1 0 -2.868951 -2.817547 -1.300581 123 1 0 -4.330933 -3.650748 -1.842479 124 1 0 -3.741617 -2.195360 -2.691139 125 1 0 -6.988745 0.243369 1.588128 126 1 0 -5.365157 2.410112 -0.213135 127 1 0 -5.639290 2.056307 1.507639 128 1 0 -4.007047 1.989538 0.822603 129 6 0 3.694107 -1.374963 -3.687766 130 6 0 3.131803 -2.759587 -1.710372 131 6 0 2.408390 0.490486 -4.431052 132 6 0 0.253748 1.204989 -3.439228 133 6 0 -0.404310 -5.290012 -0.982674 134 6 0 0.800248 -3.962361 0.719326 135 6 0 -1.116972 -4.453464 -3.094078 136 6 0 -0.973929 -2.078455 -3.772820 137 6 0 -7.804487 -2.359818 1.394904 138 1 0 4.565215 -2.022938 -3.779719 139 6 0 3.530121 -0.321793 -4.586905 140 1 0 2.421100 -3.586396 -1.821378 141 1 0 4.139585 -3.132607 -1.917427 142 1 0 3.118201 -2.445387 -0.660089 143 1 0 2.249023 1.309962 -5.132105 144 1 0 0.291476 1.937594 -2.626583 145 1 0 0.216540 1.757469 -4.385828 146 1 0 -0.689721 0.662744 -3.334456 147 1 0 -0.286153 -6.117392 -0.283061 148 6 0 -1.004142 -5.531024 -2.217098 149 1 0 0.379603 -3.211776 1.391005 150 1 0 0.741026 -4.929805 1.231619 151 1 0 1.858053 -3.709321 0.588167 152 1 0 -1.586364 -4.606315 -4.065979 153 1 0 -0.059263 -1.691488 -4.232614 154 1 0 -1.619911 -2.465744 -4.568927 155 1 0 -1.498331 -1.243093 -3.294306 156 1 0 -8.435583 -2.892219 0.670162 157 1 0 -7.453367 -3.102892 2.125633 158 1 0 -8.429048 -1.631992 1.926712 159 6 0 4.555907 -0.049167 -5.661171 160 6 0 -1.535155 -6.897072 -2.584030 161 1 0 5.394204 0.536075 -5.253533 162 1 0 4.971802 -0.983204 -6.059696 163 1 0 4.123579 0.524012 -6.490334 164 1 0 -2.625388 -6.941529 -2.443817 165 1 0 -1.332120 -7.131252 -3.636953 166 1 0 -1.085875 -7.678792 -1.959648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304078 0.0218907 0.0205789 Leave Link 202 at Wed May 11 18:53:08 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16851.7576419569 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= 166 NActive= 166 NUniq= 166 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= -0.4530069523 Hartrees. Nuclear repulsion after empirical dispersion term = 16851.3046350045 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 18:53:29 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.86D-07 NDBF= 10330 NBFD= 10330 NRank= 10219 NBFDU= 10219 S*AI*S= 17.2980332364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1866 1888 1892 1899 1902 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 19:09:42 2016, MaxMem= 2147483648 cpu: 7646.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 19:10:01 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.018452 -0.000825 -0.002364 Ang= -2.13 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20276244271 Leave Link 401 at Wed May 11 19:11:41 2016, MaxMem= 2147483648 cpu: 638.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.88422448135 DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.88422448135 IErMin= 1 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-03 BMatP= 7.64D-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= 0.413 Goal= None Shift= 0.000 GapD= 0.413 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.87D-05 MaxDP=4.93D-03 OVMax= 1.28D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.87D-05 CP: 9.99D-01 E= -4739.89622691890 Delta-E= -0.012002437554 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89622691890 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 7.64D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.126D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.126D-01 0.987D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.02D-03 DE=-1.20D-02 OVMax= 6.88D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.74D-05 CP: 9.99D-01 9.58D-01 E= -4739.89576538173 Delta-E= 0.000461537169 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89622691890 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 9.52D-05 IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 Coeff-Com: -0.684D-03 0.701D+00 0.300D+00 Coeff-En: 0.000D+00 0.783D+00 0.217D+00 Coeff: -0.267D-03 0.751D+00 0.249D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.07D-03 DE= 4.62D-04 OVMax= 4.58D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.40D-06 CP: 9.99D-01 9.80D-01 4.55D-01 E= -4739.89632185032 Delta-E= -0.000556468585 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89632185032 IErMin= 4 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 9.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.421D+00 0.146D+00 0.435D+00 Coeff: -0.132D-02 0.421D+00 0.146D+00 0.435D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.04D-04 DE=-5.56D-04 OVMax= 1.46D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89703930682 Delta-E= -0.000717456507 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89703930682 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.04D-04 DE=-7.17D-04 OVMax= 2.26D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -4739.89701386476 Delta-E= 0.000025442063 Rises=F Damp=F DIIS: error= 8.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89703930682 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 8.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D+00 0.359D+00 Coeff: 0.641D+00 0.359D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=8.18D-04 DE= 2.54D-05 OVMax= 2.66D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.03D-06 CP: 1.00D+00 9.86D-01 E= -4739.89704214995 Delta-E= -0.000028285191 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89704214995 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-01 0.373D+00 0.556D+00 Coeff: 0.712D-01 0.373D+00 0.556D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=5.05D-04 DE=-2.83D-05 OVMax= 1.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.00D+00 5.56D-01 E= -4739.89705936587 Delta-E= -0.000017215920 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89705936587 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.242D+00 0.417D+00 0.345D+00 Coeff: -0.389D-02 0.242D+00 0.417D+00 0.345D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.84D-04 DE=-1.72D-05 OVMax= 5.42D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.39D-07 CP: 1.00D+00 1.01D+00 6.14D-01 4.17D-01 E= -4739.89706264874 Delta-E= -0.000003282872 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89706264874 IErMin= 5 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.140D+00 0.248D+00 0.231D+00 0.388D+00 Coeff: -0.679D-02 0.140D+00 0.248D+00 0.231D+00 0.388D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=4.10D-05 DE=-3.28D-06 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.01D+00 6.11D-01 4.43D-01 6.76D-01 E= -4739.89706276378 Delta-E= -0.000000115033 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89706276378 IErMin= 6 ErrMin= 2.69D-06 ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-02 0.679D-01 0.124D+00 0.120D+00 0.307D+00 0.385D+00 Coeff: -0.435D-02 0.679D-01 0.124D+00 0.120D+00 0.307D+00 0.385D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.81D-05 DE=-1.15D-07 OVMax= 5.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.01D+00 6.12D-01 4.34D-01 7.10D-01 CP: 5.29D-01 E= -4739.89706279498 Delta-E= -0.000000031203 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89706279498 IErMin= 7 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.315D-01 0.586D-01 0.578D-01 0.177D+00 0.291D+00 Coeff-Com: 0.386D+00 Coeff: -0.231D-02 0.315D-01 0.586D-01 0.578D-01 0.177D+00 0.291D+00 Coeff: 0.386D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.39D-08 MaxDP=6.65D-06 DE=-3.12D-08 OVMax= 2.62D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.01D+00 6.14D-01 4.35D-01 6.90D-01 CP: 6.15D-01 5.77D-01 E= -4739.89706279753 Delta-E= -0.000000002554 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89706279753 IErMin= 8 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 4.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-03 0.878D-02 0.169D-01 0.166D-01 0.632D-01 0.130D+00 Coeff-Com: 0.302D+00 0.463D+00 Coeff: -0.774D-03 0.878D-02 0.169D-01 0.166D-01 0.632D-01 0.130D+00 Coeff: 0.302D+00 0.463D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.24D-06 DE=-2.55D-09 OVMax= 9.83D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.01D+00 6.14D-01 4.34D-01 6.97D-01 CP: 5.86D-01 6.85D-01 6.62D-01 E= -4739.89706279870 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89706279870 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 7.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.244D-02 0.486D-02 0.472D-02 0.222D-01 0.545D-01 Coeff-Com: 0.165D+00 0.336D+00 0.410D+00 Coeff: -0.278D-03 0.244D-02 0.486D-02 0.472D-02 0.222D-01 0.545D-01 Coeff: 0.165D+00 0.336D+00 0.410D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.22D-09 MaxDP=1.32D-06 DE=-1.17D-09 OVMax= 2.76D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 1.00D+00 1.01D+00 6.14D-01 4.34D-01 6.96D-01 CP: 5.98D-01 6.69D-01 7.14D-01 6.26D-01 E= -4739.89706279829 Delta-E= 0.000000000418 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89706279870 IErMin=10 ErrMin= 4.72D-08 ErrMax= 4.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.837D-03 0.171D-02 0.165D-02 0.903D-02 0.245D-01 Coeff-Com: 0.820D-01 0.181D+00 0.272D+00 0.428D+00 Coeff: -0.115D-03 0.837D-03 0.171D-02 0.165D-02 0.903D-02 0.245D-01 Coeff: 0.820D-01 0.181D+00 0.272D+00 0.428D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.96D-09 MaxDP=4.36D-07 DE= 4.18D-10 OVMax= 7.37D-07 SCF Done: E(RB97D) = -4739.89706280 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0031 KE= 4.725078334907D+03 PE=-4.482343889407D+04 EE= 1.850715886136D+04 Leave Link 502 at Wed May 11 19:29:59 2016, MaxMem= 2147483648 cpu: 8505.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 19:30:17 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 19:30:31 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 19:33:37 2016, MaxMem= 2147483648 cpu: 1330.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.48326306D-01-4.27087156D-01-2.81172424D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003124 0.000222258 -0.000620913 2 15 -0.000679868 -0.000574257 0.000594701 3 14 0.000701811 -0.001172060 0.000192248 4 6 0.000334395 -0.000103881 0.000578420 5 6 -0.000062301 -0.000029851 -0.000028552 6 6 -0.000382035 -0.000057857 -0.000077383 7 1 -0.000147136 -0.000097746 0.000023431 8 6 -0.000049415 -0.000057461 0.000362833 9 6 0.000143286 0.000281485 -0.000090596 10 1 0.000157023 0.000116920 -0.000018509 11 6 0.000075471 -0.000070938 -0.000225070 12 6 0.000118787 0.000385409 -0.000434674 13 1 0.000135497 -0.000190490 0.000293060 14 1 -0.000459116 0.000331477 -0.000051517 15 1 -0.000509548 0.000024889 -0.000451028 16 6 0.000139225 -0.000314614 -0.000243046 17 1 -0.000116416 0.000198770 -0.000229003 18 1 -0.000206517 -0.000090641 0.000188355 19 1 0.000224893 0.000160232 0.000124881 20 6 -0.000175398 -0.000178193 0.000215157 21 1 0.000339675 -0.000276145 -0.001025350 22 1 -0.000025941 0.000348416 0.000045705 23 1 0.000329301 -0.000162499 0.000205747 24 6 -0.000196746 -0.000078148 0.000550553 25 6 0.000956066 -0.000296315 -0.000457674 26 6 -0.000074476 -0.000418568 -0.000039557 27 1 -0.000108721 -0.000075229 -0.000056843 28 6 -0.000134957 -0.000003118 0.000221137 29 6 0.000143227 0.000126497 0.000278379 30 1 0.000062412 0.000047822 0.000124931 31 6 0.000017925 0.000057090 -0.000151145 32 6 0.000052590 0.000156712 0.000081327 33 1 0.000534778 0.000677067 -0.000332911 34 1 0.000197195 -0.000397341 -0.000167065 35 1 -0.000620535 0.000208354 -0.000143289 36 6 0.000059876 0.000310195 -0.000332250 37 1 0.000276983 -0.000153275 0.000068481 38 1 -0.000098669 0.000135942 0.000296519 39 1 -0.000200122 -0.000201242 -0.000096974 40 6 -0.000230615 -0.000140419 -0.000555830 41 1 -0.000423612 0.000393068 -0.000103460 42 1 0.000088875 -0.000152885 0.000292154 43 1 0.000281168 -0.000002147 -0.000458924 44 6 0.000551597 -0.000277074 -0.000369992 45 6 -0.000172473 -0.000153728 0.000096209 46 6 -0.000105614 0.000324213 -0.000220826 47 1 -0.000078116 0.000052725 -0.000104989 48 6 0.000067598 0.000040405 -0.000058227 49 6 0.000316432 0.000059301 0.000231271 50 1 0.000120250 0.000062972 0.000038007 51 6 0.000099933 0.000036019 0.000293278 52 6 0.000739269 0.000441779 0.001078357 53 1 -0.000159129 0.000407470 0.000180561 54 1 0.000052165 -0.000118979 -0.000131214 55 1 -0.000007177 -0.000103667 0.000381721 56 6 -0.000176958 -0.000445821 0.000133987 57 1 -0.000086123 0.000264314 0.000200775 58 1 0.000322460 0.000015088 0.000003664 59 1 -0.000119711 0.000073395 -0.000301104 60 6 -0.000310870 0.000203092 -0.000378592 61 1 0.000102494 -0.000335167 -0.000280118 62 1 0.000177518 0.000258114 0.000057005 63 1 -0.000274691 -0.000056614 0.000220921 64 6 0.000646343 0.000318225 0.000219935 65 6 0.000119868 0.000230947 0.000120163 66 6 0.000117997 -0.000152405 0.000267225 67 1 0.000016448 -0.000105207 0.000117713 68 6 0.000134900 0.000040015 0.000093957 69 6 0.000182513 0.000092912 -0.000528235 70 1 0.000056008 0.000057789 -0.000161435 71 6 -0.000620996 -0.000207536 -0.000341469 72 6 -0.000490760 0.000236458 -0.000631667 73 1 -0.000538544 -0.000069350 -0.000189660 74 1 0.000160321 -0.000183014 0.000065478 75 1 0.000023082 0.000243566 0.000005129 76 6 -0.000365523 0.000227939 0.000083055 77 1 0.000135999 -0.000089711 0.000276376 78 1 -0.000081986 -0.000285431 -0.000142934 79 1 0.000171075 0.000117128 -0.000219719 80 6 0.000074455 0.000171672 0.000782365 81 1 0.000123350 0.000573186 0.000413206 82 1 0.000218084 0.000087686 0.000083845 83 1 -0.000208235 -0.000010397 0.000049296 84 1 0.000057682 0.000242619 0.000176852 85 6 0.000226472 -0.000382013 0.000200608 86 6 -0.000015748 0.000170129 -0.000107213 87 1 0.000126418 0.000089957 -0.000305085 88 1 -0.000302685 -0.000057057 -0.000069526 89 6 0.000162632 0.000291108 0.000127293 90 6 -0.000322444 -0.000151495 -0.000129113 91 6 -0.000125923 -0.000211987 0.000039414 92 1 0.000088064 0.000125352 0.000117781 93 1 -0.000122929 -0.000072939 -0.000070453 94 6 0.000260445 -0.000213406 -0.000203765 95 6 -0.000187819 0.000163378 0.000190120 96 6 -0.000082967 -0.000589492 -0.000076868 97 6 0.000267855 0.000360221 0.000197796 98 15 0.000310757 -0.000712141 -0.000482563 99 1 0.000509512 -0.000257375 0.000059376 100 1 -0.000110386 0.000344736 -0.000032756 101 1 0.000006148 -0.000449046 0.000340258 102 1 -0.000145154 -0.000169622 0.000356105 103 1 -0.000185491 0.000146552 -0.000245260 104 1 0.000250787 -0.000145461 -0.000076451 105 14 0.000170250 0.001340293 -0.000694418 106 6 0.000190534 -0.000252554 -0.000090617 107 15 -0.000124530 -0.000075180 0.000279720 108 6 0.000082453 0.000065645 0.000218693 109 6 -0.000084559 0.000334298 0.000081894 110 6 -0.000276893 -0.000706045 -0.000561263 111 6 -0.000084041 -0.000311120 -0.000025309 112 6 0.000151864 -0.000462757 0.000192441 113 6 0.000411418 0.000168032 -0.000168401 114 6 -0.000132966 0.000184221 0.000269193 115 6 -0.000022858 -0.000541376 0.000262289 116 6 -0.000356637 0.000050690 0.000019423 117 6 -0.000698303 -0.001049290 -0.000064473 118 6 0.000166282 0.000099106 -0.000424658 119 6 -0.000836080 0.000369163 0.000619027 120 1 0.000002379 -0.000143125 -0.000045146 121 6 -0.000223795 0.000141276 0.000027445 122 1 0.001331258 -0.000228654 -0.000193890 123 1 -0.000277934 -0.000198305 0.000003932 124 1 0.000129152 0.000346625 -0.000374765 125 1 -0.000042304 0.000154055 0.000075145 126 1 -0.000075878 0.000093368 -0.000206708 127 1 -0.000238156 -0.000000219 0.000395150 128 1 0.000661468 -0.000086052 0.000315943 129 6 -0.000170321 -0.000463031 -0.000133680 130 6 -0.000080335 0.000626138 0.000082459 131 6 -0.000002840 0.000332733 -0.000275634 132 6 0.000006767 -0.000284759 -0.000150101 133 6 0.000105847 -0.000249477 0.000167474 134 6 -0.000520348 0.000354374 0.000153772 135 6 -0.000716737 0.000218012 -0.000211498 136 6 0.000279049 0.000552359 0.000679020 137 6 0.000369973 0.000196085 -0.000195904 138 1 0.000100867 -0.000113447 -0.000066389 139 6 0.000018858 -0.000177025 -0.000389050 140 1 -0.000573137 -0.000361954 0.000048114 141 1 0.000402756 0.000013946 -0.000243003 142 1 -0.000307619 0.000470867 0.000490254 143 1 -0.000112008 0.000142289 -0.000012792 144 1 -0.000662517 -0.000588174 -0.000199282 145 1 0.000094662 0.000011626 -0.000389624 146 1 -0.000538081 -0.000860092 -0.000131297 147 1 0.000049409 -0.000066008 0.000197861 148 6 0.000155044 -0.000327745 0.000020561 149 1 -0.000517103 0.000921473 0.000711552 150 1 -0.000020544 -0.000359451 0.000025399 151 1 0.000351782 0.000329092 0.000023872 152 1 0.000005096 0.000022816 -0.000172620 153 1 0.001099966 0.000620565 -0.000103338 154 1 -0.000154006 -0.000217976 -0.000187660 155 1 -0.000183879 0.000533506 0.000095212 156 1 -0.000189626 -0.000186418 -0.000199834 157 1 0.000068136 -0.000233583 0.000249674 158 1 -0.000135582 0.000238544 0.000113171 159 6 -0.000254089 -0.000022235 0.000432482 160 6 0.000079931 0.000392977 0.000126308 161 1 0.000269125 0.000195674 0.000082379 162 1 0.000107853 -0.000301421 -0.000066337 163 1 -0.000156461 0.000182183 -0.000227941 164 1 -0.000331810 -0.000063794 0.000046143 165 1 0.000048694 -0.000035113 -0.000303001 166 1 0.000127441 -0.000187259 0.000216307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340293 RMS 0.000315347 Leave Link 716 at Wed May 11 19:34:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.006687125 RMS 0.000931210 Search for a local minimum. Step number 16 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93121D-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 6 5 8 7 10 9 12 11 14 13 15 16 DE= 9.16D-04 DEPred=-1.49D-04 R=-6.16D+00 Trust test=-6.16D+00 RLast= 2.25D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00145 0.00226 0.00246 0.00293 0.00335 Eigenvalues --- 0.00426 0.00522 0.00530 0.00531 0.00543 Eigenvalues --- 0.00556 0.00563 0.00566 0.00577 0.00578 Eigenvalues --- 0.00579 0.00579 0.00580 0.00584 0.00585 Eigenvalues --- 0.00591 0.00598 0.00599 0.00600 0.00606 Eigenvalues --- 0.00611 0.00617 0.00629 0.00654 0.00685 Eigenvalues --- 0.00794 0.01089 0.01122 0.01138 0.01160 Eigenvalues --- 0.01214 0.01238 0.01255 0.01257 0.01281 Eigenvalues --- 0.01288 0.01300 0.01308 0.01314 0.01318 Eigenvalues --- 0.01318 0.01322 0.01336 0.01342 0.01350 Eigenvalues --- 0.01361 0.01382 0.01396 0.01416 0.01436 Eigenvalues --- 0.01457 0.01463 0.01464 0.01467 0.01469 Eigenvalues --- 0.01471 0.01475 0.01486 0.01541 0.01680 Eigenvalues --- 0.01715 0.01736 0.01751 0.01773 0.01789 Eigenvalues --- 0.01822 0.01851 0.01898 0.01921 0.01929 Eigenvalues --- 0.01940 0.01943 0.01960 0.01975 0.02024 Eigenvalues --- 0.02028 0.02029 0.02031 0.02031 0.02032 Eigenvalues --- 0.02032 0.02034 0.02035 0.02035 0.02036 Eigenvalues --- 0.02041 0.02044 0.02049 0.02049 0.02054 Eigenvalues --- 0.02054 0.02055 0.02060 0.02062 0.02064 Eigenvalues --- 0.02065 0.02065 0.02075 0.02078 0.02438 Eigenvalues --- 0.02708 0.03190 0.03607 0.04330 0.04940 Eigenvalues --- 0.06051 0.06482 0.06886 0.06906 0.06925 Eigenvalues --- 0.06931 0.06939 0.06981 0.07009 0.07020 Eigenvalues --- 0.07048 0.07051 0.07055 0.07062 0.07065 Eigenvalues --- 0.07065 0.07066 0.07066 0.07068 0.07071 Eigenvalues --- 0.07075 0.07076 0.07091 0.07096 0.07105 Eigenvalues --- 0.07105 0.07113 0.07115 0.07122 0.07124 Eigenvalues --- 0.07129 0.07141 0.07151 0.07152 0.07153 Eigenvalues --- 0.07154 0.07154 0.07157 0.07168 0.07170 Eigenvalues --- 0.07177 0.07187 0.07188 0.07195 0.07214 Eigenvalues --- 0.07218 0.07242 0.07264 0.07279 0.07476 Eigenvalues --- 0.07678 0.08169 0.09081 0.09663 0.10272 Eigenvalues --- 0.10821 0.11465 0.12306 0.13264 0.14570 Eigenvalues --- 0.15146 0.15485 0.15783 0.15822 0.15926 Eigenvalues --- 0.15977 0.15991 0.15992 0.15995 0.15995 Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16035 0.16050 0.16091 0.16154 Eigenvalues --- 0.16835 0.17545 0.19734 0.20496 0.20917 Eigenvalues --- 0.21016 0.21343 0.21420 0.21602 0.21692 Eigenvalues --- 0.21861 0.21880 0.22297 0.23083 0.23370 Eigenvalues --- 0.23424 0.23431 0.23436 0.23443 0.23448 Eigenvalues --- 0.23460 0.23466 0.23472 0.23474 0.23476 Eigenvalues --- 0.23478 0.23481 0.23485 0.23518 0.23607 Eigenvalues --- 0.24144 0.24438 0.24683 0.24865 0.24961 Eigenvalues --- 0.24972 0.24973 0.24976 0.24979 0.24980 Eigenvalues --- 0.24981 0.24983 0.24986 0.24988 0.24989 Eigenvalues --- 0.24989 0.24990 0.24991 0.24991 0.24992 Eigenvalues --- 0.24995 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.30017 0.30484 0.30504 0.30536 0.30590 Eigenvalues --- 0.30620 0.30712 0.30746 0.30781 0.30857 Eigenvalues --- 0.30878 0.30924 0.30932 0.30940 0.30943 Eigenvalues --- 0.30949 0.30982 0.31015 0.31026 0.31054 Eigenvalues --- 0.31083 0.31153 0.31155 0.31270 0.32003 Eigenvalues --- 0.32949 0.33283 0.33300 0.33313 0.33333 Eigenvalues --- 0.33339 0.33345 0.33361 0.33392 0.33438 Eigenvalues --- 0.33483 0.33508 0.33511 0.33516 0.33537 Eigenvalues --- 0.33572 0.33581 0.33585 0.33594 0.33605 Eigenvalues --- 0.33614 0.33622 0.33627 0.33632 0.33643 Eigenvalues --- 0.33652 0.33653 0.33654 0.33656 0.33665 Eigenvalues --- 0.33670 0.33676 0.33683 0.33703 0.33707 Eigenvalues --- 0.33709 0.33712 0.33714 0.33721 0.33729 Eigenvalues --- 0.33731 0.33736 0.33741 0.33743 0.33744 Eigenvalues --- 0.33749 0.33751 0.33761 0.33769 0.33773 Eigenvalues --- 0.33779 0.33788 0.33791 0.33796 0.33803 Eigenvalues --- 0.33806 0.33815 0.33848 0.33874 0.33912 Eigenvalues --- 0.33925 0.33934 0.33956 0.33985 0.34006 Eigenvalues --- 0.34036 0.34077 0.34108 0.34156 0.34299 Eigenvalues --- 0.34405 0.34413 0.34444 0.34452 0.34461 Eigenvalues --- 0.34468 0.34472 0.34473 0.34473 0.34477 Eigenvalues --- 0.34482 0.34520 0.34531 0.34532 0.34540 Eigenvalues --- 0.34542 0.34594 0.35518 0.37586 0.38123 Eigenvalues --- 0.38822 0.39004 0.39109 0.39189 0.39268 Eigenvalues --- 0.39484 0.39669 0.39734 0.39772 0.39812 Eigenvalues --- 0.39952 0.40316 0.40323 0.41246 0.42080 Eigenvalues --- 0.42365 0.42439 0.42522 0.42551 0.42605 Eigenvalues --- 0.42740 0.42821 0.43107 0.43951 0.44041 Eigenvalues --- 0.44101 0.44156 0.44234 0.44313 0.44401 Eigenvalues --- 0.44496 0.44563 0.44615 0.44656 0.44669 Eigenvalues --- 0.44681 0.44696 0.44719 0.45149 0.45255 Eigenvalues --- 0.45312 0.45341 0.45352 0.45382 0.45476 Eigenvalues --- 0.45493 0.46877 0.48023 0.52185 0.77215 Eigenvalues --- 0.93003 1.35573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.06037243D-03. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -9.16D-04 SmlDif= 1.00D-05 RMS Error= 0.1457042879D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.10779 0.89221 Iteration 1 RMS(Cart)= 0.08045318 RMS(Int)= 0.00108980 Iteration 2 RMS(Cart)= 0.00246419 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 ITry= 1 IFail=0 DXMaxC= 4.62D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60353 -0.00069 0.00629 -0.01608 -0.00977 4.59376 R2 3.52425 -0.00014 0.00277 -0.00586 -0.00309 3.52116 R3 3.53125 -0.00089 0.00222 -0.00556 -0.00334 3.52791 R4 4.31255 -0.00263 0.01366 -0.03157 -0.01791 4.29463 R5 4.30572 0.00127 0.00473 -0.01026 -0.00553 4.30018 R6 3.51996 0.00059 0.00334 -0.00690 -0.00356 3.51640 R7 3.51586 -0.00099 0.00250 -0.00567 -0.00317 3.51269 R8 4.73822 0.00275 0.01439 -0.03316 -0.01876 4.71946 R9 2.68538 0.00070 -0.00013 0.00146 0.00134 2.68672 R10 2.67888 0.00011 -0.00114 0.00325 0.00211 2.68098 R11 2.65026 0.00009 0.00028 0.00006 0.00034 2.65060 R12 2.85743 -0.00004 -0.00125 0.00326 0.00201 2.85944 R13 2.06003 0.00015 0.00025 -0.00027 -0.00002 2.06001 R14 2.63502 0.00025 0.00065 -0.00081 -0.00017 2.63485 R15 2.63982 0.00031 0.00038 -0.00022 0.00016 2.63998 R16 2.85588 -0.00012 -0.00063 0.00178 0.00114 2.85702 R17 2.05989 0.00018 0.00028 -0.00032 -0.00004 2.05984 R18 2.64220 0.00012 0.00008 0.00044 0.00052 2.64272 R19 2.84046 0.00062 -0.00102 0.00314 0.00212 2.84258 R20 2.07182 0.00037 0.00079 -0.00149 -0.00070 2.07112 R21 2.06815 0.00052 0.00117 -0.00229 -0.00112 2.06703 R22 2.06485 0.00035 0.00164 -0.00352 -0.00187 2.06297 R23 2.07901 0.00032 0.00122 -0.00247 -0.00125 2.07776 R24 2.07278 0.00030 0.00104 -0.00205 -0.00101 2.07177 R25 2.07372 0.00030 0.00109 -0.00217 -0.00108 2.07264 R26 2.06261 0.00106 0.00128 -0.00242 -0.00114 2.06147 R27 2.06903 0.00032 0.00112 -0.00222 -0.00111 2.06793 R28 2.07405 0.00041 0.00115 -0.00213 -0.00098 2.07307 R29 2.66668 -0.00102 -0.00071 0.00216 0.00145 2.66812 R30 2.69463 -0.00117 -0.00209 0.00488 0.00280 2.69743 R31 2.65224 0.00029 0.00037 -0.00011 0.00026 2.65250 R32 2.84942 0.00028 -0.00033 0.00150 0.00118 2.85060 R33 2.06102 0.00014 0.00026 -0.00030 -0.00004 2.06098 R34 2.63110 0.00075 0.00104 -0.00150 -0.00046 2.63064 R35 2.64631 0.00074 0.00047 -0.00022 0.00024 2.64656 R36 2.85663 -0.00011 -0.00059 0.00168 0.00109 2.85772 R37 2.06083 0.00014 0.00029 -0.00037 -0.00008 2.06075 R38 2.63962 0.00023 0.00051 -0.00049 0.00002 2.63964 R39 2.86180 -0.00027 -0.00152 0.00387 0.00235 2.86415 R40 2.05936 0.00080 0.00174 -0.00349 -0.00176 2.05760 R41 2.07109 0.00044 0.00115 -0.00229 -0.00114 2.06996 R42 2.07309 0.00062 0.00095 -0.00170 -0.00075 2.07234 R43 2.07741 0.00033 0.00117 -0.00235 -0.00118 2.07623 R44 2.07607 0.00033 0.00117 -0.00233 -0.00117 2.07491 R45 2.07197 0.00030 0.00101 -0.00199 -0.00098 2.07099 R46 2.07278 0.00055 0.00102 -0.00189 -0.00086 2.07192 R47 2.07093 0.00032 0.00114 -0.00228 -0.00114 2.06979 R48 2.07832 0.00052 0.00136 -0.00260 -0.00124 2.07708 R49 2.66700 -0.00081 -0.00021 0.00111 0.00090 2.66791 R50 2.69505 0.00018 -0.00080 0.00261 0.00180 2.69685 R51 2.65081 0.00035 0.00038 -0.00013 0.00025 2.65106 R52 2.84667 -0.00157 -0.00043 0.00101 0.00058 2.84725 R53 2.06218 0.00014 0.00023 -0.00022 0.00001 2.06219 R54 2.63299 0.00016 0.00059 -0.00069 -0.00009 2.63289 R55 2.64564 0.00015 0.00040 -0.00025 0.00014 2.64578 R56 2.85711 -0.00011 -0.00063 0.00179 0.00115 2.85827 R57 2.06142 0.00014 0.00029 -0.00035 -0.00006 2.06136 R58 2.64146 0.00015 0.00029 0.00000 0.00030 2.64176 R59 2.86425 -0.00046 -0.00146 0.00359 0.00213 2.86638 R60 2.07477 0.00037 0.00127 -0.00255 -0.00129 2.07348 R61 2.07458 0.00015 0.00107 -0.00212 -0.00106 2.07352 R62 2.06193 0.00021 0.00142 -0.00293 -0.00151 2.06042 R63 2.07909 0.00034 0.00121 -0.00242 -0.00122 2.07788 R64 2.07488 0.00032 0.00114 -0.00228 -0.00114 2.07374 R65 2.07280 0.00033 0.00105 -0.00207 -0.00102 2.07178 R66 2.07451 0.00042 0.00112 -0.00218 -0.00106 2.07345 R67 2.07213 0.00030 0.00106 -0.00210 -0.00104 2.07109 R68 2.07614 0.00035 0.00118 -0.00236 -0.00118 2.07495 R69 2.69126 -0.00117 -0.00143 0.00366 0.00223 2.69348 R70 2.68600 -0.00114 -0.00027 0.00106 0.00079 2.68678 R71 2.64698 0.00027 0.00009 0.00048 0.00058 2.64756 R72 2.86383 -0.00042 -0.00101 0.00255 0.00155 2.86538 R73 2.06091 0.00015 0.00031 -0.00039 -0.00008 2.06083 R74 2.63919 0.00075 0.00048 -0.00029 0.00018 2.63937 R75 2.63886 0.00069 0.00081 -0.00106 -0.00025 2.63861 R76 2.85696 -0.00007 -0.00066 0.00185 0.00120 2.85815 R77 2.06123 0.00017 0.00027 -0.00030 -0.00003 2.06120 R78 2.64646 0.00012 0.00031 -0.00002 0.00029 2.64675 R79 2.85471 -0.00046 -0.00155 0.00378 0.00223 2.85694 R80 2.07459 0.00053 0.00136 -0.00272 -0.00136 2.07323 R81 2.07341 0.00024 0.00100 -0.00199 -0.00099 2.07242 R82 2.07431 0.00022 0.00100 -0.00199 -0.00099 2.07332 R83 2.07371 0.00031 0.00108 -0.00214 -0.00106 2.07265 R84 2.08004 0.00032 0.00119 -0.00239 -0.00120 2.07884 R85 2.07370 0.00030 0.00110 -0.00219 -0.00109 2.07261 R86 2.07187 0.00066 0.00072 -0.00117 -0.00045 2.07142 R87 2.06834 -0.00001 0.00116 -0.00242 -0.00126 2.06708 R88 2.06612 0.00020 0.00134 -0.00281 -0.00147 2.06465 R89 2.07335 0.00031 0.00106 -0.00209 -0.00103 2.07232 R90 2.85693 -0.00013 -0.00076 0.00208 0.00132 2.85825 R91 2.07947 0.00033 0.00120 -0.00242 -0.00122 2.07825 R92 2.07420 0.00032 0.00113 -0.00226 -0.00113 2.07307 R93 2.63459 0.00052 0.00097 -0.00145 -0.00048 2.63411 R94 2.63868 0.00074 0.00076 -0.00089 -0.00013 2.63855 R95 2.65221 0.00000 -0.00001 0.00068 0.00068 2.65288 R96 2.06104 0.00017 0.00032 -0.00041 -0.00009 2.06096 R97 2.06099 0.00014 0.00026 -0.00027 -0.00002 2.06098 R98 2.64296 0.00028 0.00027 0.00012 0.00039 2.64335 R99 2.68819 -0.00106 -0.00119 0.00292 0.00174 2.68992 R100 2.85817 0.00023 -0.00102 0.00287 0.00185 2.86002 R101 2.70065 -0.00041 -0.00165 0.00442 0.00276 2.70341 R102 2.86548 -0.00031 -0.00143 0.00359 0.00216 2.86765 R103 3.51040 -0.00095 0.00071 -0.00190 -0.00120 3.50920 R104 2.07449 0.00050 0.00131 -0.00256 -0.00124 2.07325 R105 2.07302 0.00033 0.00095 -0.00183 -0.00088 2.07213 R106 2.06786 0.00053 0.00186 -0.00395 -0.00209 2.06577 R107 2.07367 0.00041 0.00121 -0.00240 -0.00119 2.07249 R108 2.07216 0.00032 0.00112 -0.00222 -0.00110 2.07105 R109 2.07660 0.00029 0.00121 -0.00246 -0.00125 2.07535 R110 4.33727 -0.00251 -0.00064 -0.00031 -0.00095 4.33632 R111 3.50314 -0.00097 0.00295 -0.00689 -0.00394 3.49921 R112 4.37431 -0.00195 0.00753 -0.01825 -0.01074 4.36357 R113 2.69162 -0.00064 -0.00105 0.00283 0.00179 2.69340 R114 2.68238 0.00020 0.00031 -0.00018 0.00013 2.68252 R115 3.50785 -0.00115 0.00025 -0.00100 -0.00074 3.50711 R116 3.55567 -0.00246 -0.00057 -0.00012 -0.00068 3.55498 R117 2.64090 0.00014 0.00041 -0.00020 0.00021 2.64111 R118 2.85279 0.00126 -0.00067 0.00216 0.00149 2.85428 R119 2.65082 0.00024 0.00029 0.00005 0.00033 2.65115 R120 2.85216 -0.00035 -0.00119 0.00304 0.00185 2.85400 R121 2.69627 -0.00141 -0.00235 0.00541 0.00306 2.69933 R122 2.68677 -0.00108 -0.00114 0.00298 0.00184 2.68861 R123 2.68841 -0.00120 -0.00128 0.00301 0.00174 2.69015 R124 2.69525 -0.00195 -0.00150 0.00343 0.00193 2.69718 R125 2.06115 0.00015 0.00025 -0.00026 -0.00001 2.06113 R126 2.64237 0.00067 0.00049 -0.00027 0.00022 2.64260 R127 2.06800 0.00118 0.00150 -0.00284 -0.00134 2.06666 R128 2.07202 0.00030 0.00104 -0.00204 -0.00100 2.07101 R129 2.07214 0.00049 0.00129 -0.00259 -0.00130 2.07084 R130 2.63585 0.00062 0.00051 -0.00037 0.00014 2.63599 R131 2.06091 0.00015 0.00026 -0.00027 -0.00001 2.06089 R132 2.07226 0.00023 0.00048 -0.00072 -0.00024 2.07202 R133 2.07135 0.00044 0.00121 -0.00242 -0.00121 2.07013 R134 2.06416 0.00068 0.00141 -0.00287 -0.00146 2.06270 R135 2.64115 0.00018 0.00014 0.00042 0.00056 2.64170 R136 2.86002 -0.00044 -0.00155 0.00384 0.00229 2.86231 R137 2.65130 0.00015 0.00018 0.00033 0.00051 2.65181 R138 2.85914 -0.00014 -0.00097 0.00265 0.00168 2.86082 R139 2.65172 0.00032 -0.00007 0.00091 0.00084 2.65257 R140 2.85183 0.00055 -0.00054 0.00189 0.00135 2.85318 R141 2.64466 0.00012 0.00027 0.00012 0.00040 2.64506 R142 2.85375 0.00051 -0.00114 0.00330 0.00216 2.85590 R143 2.85675 -0.00011 -0.00066 0.00184 0.00118 2.85793 R144 2.05898 0.00015 0.00031 -0.00039 -0.00009 2.05890 R145 2.63514 0.00062 0.00102 -0.00147 -0.00046 2.63468 R146 2.07098 0.00064 0.00137 -0.00258 -0.00121 2.06978 R147 2.06805 0.00041 0.00113 -0.00224 -0.00111 2.06694 R148 2.07182 0.00062 0.00194 -0.00402 -0.00208 2.06973 R149 2.63369 0.00051 0.00116 -0.00183 -0.00067 2.63302 R150 2.06007 0.00013 0.00033 -0.00044 -0.00011 2.05996 R151 2.06882 -0.00058 0.00153 -0.00345 -0.00192 2.06690 R152 2.07239 0.00035 0.00091 -0.00173 -0.00082 2.07158 R153 2.06589 0.00087 0.00199 -0.00410 -0.00211 2.06379 R154 2.05969 0.00018 0.00035 -0.00048 -0.00013 2.05957 R155 2.63323 0.00107 0.00091 -0.00108 -0.00017 2.63306 R156 2.06272 0.00127 0.00239 -0.00494 -0.00255 2.06018 R157 2.07173 0.00032 0.00111 -0.00221 -0.00111 2.07062 R158 2.07025 0.00041 0.00150 -0.00302 -0.00151 2.06874 R159 2.63409 0.00114 0.00122 -0.00178 -0.00056 2.63353 R160 2.05996 0.00015 0.00029 -0.00034 -0.00006 2.05991 R161 2.06817 0.00117 0.00133 -0.00232 -0.00099 2.06718 R162 2.07102 0.00031 0.00124 -0.00252 -0.00128 2.06973 R163 2.07165 0.00055 0.00188 -0.00398 -0.00210 2.06955 R164 2.07611 0.00033 0.00114 -0.00227 -0.00113 2.07498 R165 2.07819 0.00035 0.00121 -0.00243 -0.00122 2.07697 R166 2.07236 0.00029 0.00100 -0.00196 -0.00096 2.07140 R167 2.85381 -0.00017 -0.00059 0.00169 0.00110 2.85491 R168 2.85511 -0.00009 -0.00067 0.00189 0.00121 2.85633 R169 2.07992 0.00034 0.00112 -0.00223 -0.00111 2.07881 R170 2.07372 0.00032 0.00109 -0.00216 -0.00107 2.07265 R171 2.07264 0.00033 0.00101 -0.00197 -0.00096 2.07167 R172 2.07891 0.00034 0.00119 -0.00238 -0.00120 2.07771 R173 2.07415 0.00031 0.00110 -0.00220 -0.00109 2.07306 R174 2.07250 0.00031 0.00100 -0.00196 -0.00096 2.07154 A1 2.39323 -0.00053 0.00334 -0.01162 -0.00827 2.38496 A2 1.65050 -0.00155 -0.00095 0.00117 0.00022 1.65072 A3 1.56234 0.00146 0.00665 -0.01415 -0.00751 1.55483 A4 1.80564 0.00202 -0.00482 0.01239 0.00758 1.81322 A5 1.76960 0.00019 -0.00079 0.00404 0.00321 1.77282 A6 2.41055 -0.00277 -0.00119 0.00068 -0.00053 2.41002 A7 2.47329 0.00453 -0.00192 0.00840 0.00643 2.47972 A8 1.69458 0.00016 -0.00123 0.00452 0.00320 1.69778 A9 1.84437 -0.00272 -0.00491 0.01172 0.00673 1.85109 A10 2.01246 -0.00082 -0.00580 0.01113 0.00526 2.01772 A11 1.42668 -0.00184 -0.00528 0.01058 0.00530 1.43198 A12 2.12465 0.00669 0.00005 0.00671 0.00675 2.13140 A13 2.08120 0.00218 -0.00011 0.00285 0.00273 2.08393 A14 2.11972 -0.00230 -0.00103 -0.00036 -0.00141 2.11832 A15 2.08105 0.00011 0.00046 -0.00111 -0.00067 2.08038 A16 2.07258 -0.00023 -0.00015 0.00007 -0.00008 2.07249 A17 2.17012 0.00127 -0.00036 0.00224 0.00188 2.17200 A18 2.04043 -0.00105 0.00050 -0.00232 -0.00183 2.03860 A19 2.06247 -0.00012 -0.00017 0.00023 0.00006 2.06252 A20 2.14199 0.00003 -0.00077 0.00199 0.00122 2.14321 A21 2.07864 0.00009 0.00093 -0.00221 -0.00128 2.07736 A22 2.05258 0.00019 0.00102 -0.00231 -0.00129 2.05129 A23 2.11595 -0.00006 -0.00046 0.00105 0.00059 2.11654 A24 2.11438 -0.00014 -0.00064 0.00140 0.00076 2.11514 A25 2.08468 0.00016 0.00113 -0.00249 -0.00136 2.08332 A26 2.13226 -0.00018 -0.00130 0.00282 0.00152 2.13378 A27 2.06623 0.00002 0.00017 -0.00033 -0.00016 2.06608 A28 2.08589 0.00008 0.00074 -0.00144 -0.00070 2.08519 A29 2.13230 -0.00016 -0.00239 0.00497 0.00258 2.13488 A30 2.06499 0.00008 0.00166 -0.00354 -0.00189 2.06310 A31 1.94442 0.00006 0.00069 -0.00118 -0.00050 1.94393 A32 1.92125 -0.00042 -0.00110 0.00196 0.00086 1.92211 A33 1.95412 0.00027 -0.00079 0.00214 0.00134 1.95546 A34 1.89299 0.00016 0.00104 -0.00246 -0.00142 1.89157 A35 1.87299 0.00015 0.00086 -0.00152 -0.00066 1.87233 A36 1.87543 -0.00021 -0.00064 0.00091 0.00027 1.87570 A37 1.93234 0.00006 0.00052 -0.00108 -0.00056 1.93177 A38 1.94092 -0.00005 0.00010 -0.00021 -0.00011 1.94081 A39 1.94013 -0.00004 0.00017 -0.00036 -0.00019 1.93994 A40 1.87837 0.00002 -0.00047 0.00105 0.00058 1.87895 A41 1.87415 0.00000 -0.00044 0.00093 0.00049 1.87464 A42 1.89545 0.00003 0.00009 -0.00023 -0.00015 1.89531 A43 1.93301 0.00052 -0.00114 0.00302 0.00188 1.93489 A44 1.94459 -0.00036 -0.00042 0.00082 0.00040 1.94499 A45 1.93518 0.00008 0.00069 -0.00144 -0.00075 1.93443 A46 1.89241 -0.00011 -0.00045 0.00103 0.00057 1.89298 A47 1.86823 -0.00016 0.00129 -0.00315 -0.00186 1.86637 A48 1.88793 0.00002 0.00010 -0.00045 -0.00035 1.88758 A49 2.16997 -0.00147 -0.00113 0.00253 0.00139 2.17136 A50 2.02551 0.00036 0.00011 -0.00097 -0.00085 2.02465 A51 2.08576 0.00109 0.00097 -0.00166 -0.00068 2.08508 A52 2.07874 -0.00014 0.00004 -0.00045 -0.00041 2.07833 A53 2.16793 -0.00165 -0.00276 0.00608 0.00332 2.17125 A54 2.03637 0.00179 0.00265 -0.00549 -0.00284 2.03353 A55 2.06601 0.00022 0.00018 -0.00040 -0.00022 2.06579 A56 2.13599 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-3.09265 D287 -1.81025 0.00076 0.00961 -0.00393 0.00568 -1.80457 D288 1.33250 0.00022 0.00606 0.00454 0.01061 1.34311 D289 2.15348 0.00256 0.01744 -0.01931 -0.00187 2.15161 D290 -0.98695 0.00202 0.01389 -0.01084 0.00305 -0.98389 D291 -3.13739 -0.00009 0.00081 -0.00148 -0.00067 -3.13806 D292 0.00561 -0.00005 0.00032 -0.00069 -0.00037 0.00524 D293 -0.00757 -0.00003 -0.00307 0.00476 0.00169 -0.00588 D294 3.13543 0.00002 -0.00356 0.00555 0.00199 3.13742 D295 1.16133 -0.00016 -0.00051 0.00002 -0.00049 1.16084 D296 -3.03179 0.00020 0.00010 -0.00118 -0.00109 -3.03288 D297 -0.91205 -0.00004 -0.00074 0.00080 0.00006 -0.91199 D298 -1.96815 -0.00024 0.00345 -0.00635 -0.00290 -1.97105 D299 0.12191 0.00013 0.00406 -0.00755 -0.00349 0.11841 D300 2.24165 -0.00012 0.00322 -0.00556 -0.00234 2.23931 D301 -0.00183 0.00020 -0.00153 0.00452 0.00299 0.00116 D302 3.13251 0.00002 -0.00172 0.00457 0.00285 3.13536 D303 -3.13818 0.00058 0.00270 -0.00549 -0.00279 -3.14097 D304 -0.00384 0.00040 0.00251 -0.00544 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-0.01387 -0.00635 3.06055 D323 3.13571 0.00025 0.00437 -0.01032 -0.00595 3.12976 D324 -0.05518 0.00060 0.00172 -0.00112 0.00060 -0.05458 D325 -0.00478 -0.00026 0.00099 -0.00229 -0.00130 -0.00608 D326 3.08752 0.00009 -0.00166 0.00691 0.00525 3.09277 D327 0.01025 -0.00016 0.00035 -0.00192 -0.00157 0.00868 D328 -3.12604 -0.00004 0.00203 -0.00491 -0.00288 -3.12893 D329 -3.12992 -0.00012 -0.00014 -0.00113 -0.00127 -3.13119 D330 0.01697 0.00000 0.00154 -0.00412 -0.00258 0.01439 D331 -0.01220 0.00008 0.00027 -0.00003 0.00024 -0.01196 D332 3.12406 -0.00004 -0.00142 0.00298 0.00156 3.12562 D333 3.13669 0.00027 0.00047 -0.00009 0.00037 3.13707 D334 -0.01023 0.00015 -0.00122 0.00292 0.00170 -0.00854 D335 3.14072 -0.00018 -0.00133 0.00101 -0.00033 3.14040 D336 0.03349 -0.00002 0.00036 -0.00242 -0.00206 0.03143 D337 0.00432 0.00014 0.00078 -0.00089 -0.00012 0.00420 D338 -3.10291 0.00030 0.00247 -0.00431 -0.00185 -3.10476 D339 1.20533 0.00003 -0.02364 0.05477 0.03113 1.23646 D340 -2.96894 0.00023 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1.17967 -0.00005 0.00116 -0.00296 -0.00180 1.17787 D377 -3.00549 -0.00005 0.00091 -0.00237 -0.00146 -3.00694 D378 2.24895 0.00006 0.00263 -0.00542 -0.00279 2.24616 D379 -1.95641 0.00007 0.00290 -0.00607 -0.00317 -1.95958 D380 0.14162 0.00007 0.00265 -0.00547 -0.00282 0.13879 D381 -0.02692 -0.00031 -0.00151 0.00165 0.00014 -0.02678 D382 3.08171 -0.00017 -0.00425 0.00954 0.00529 3.08700 D383 -3.13383 -0.00014 0.00023 -0.00186 -0.00164 -3.13547 D384 -0.02519 0.00000 -0.00251 0.00603 0.00351 -0.02168 D385 -0.00640 0.00006 0.00218 -0.00357 -0.00139 -0.00779 D386 -3.11489 -0.00008 0.00493 -0.01150 -0.00656 -3.12146 D387 -3.12339 0.00057 0.00046 0.00310 0.00355 -3.11984 D388 0.05130 0.00043 0.00321 -0.00483 -0.00162 0.04968 D389 -0.00798 -0.00001 0.00127 -0.00282 -0.00155 -0.00954 D390 -3.13019 0.00012 0.00452 -0.00990 -0.00538 -3.13557 D391 -3.12281 -0.00032 -0.00139 0.00210 0.00071 -3.12210 D392 0.03817 -0.00019 0.00186 -0.00498 -0.00312 0.03504 D393 -0.02922 0.00020 0.00143 -0.00288 -0.00145 -0.03066 D394 3.09306 0.00008 -0.00181 0.00419 0.00238 3.09544 D395 -3.13560 0.00003 -0.00089 0.00137 0.00049 -3.13511 D396 -0.01333 -0.00010 -0.00413 0.00844 0.00431 -0.00902 D397 -1.43711 -0.00009 0.00297 -0.00775 -0.00478 -1.44189 D398 0.64217 -0.00007 0.00289 -0.00757 -0.00468 0.63749 D399 2.76010 -0.00007 0.00303 -0.00788 -0.00485 2.75526 D400 1.67026 0.00006 0.00016 0.00037 0.00053 1.67079 D401 -2.53365 0.00008 0.00008 0.00055 0.00063 -2.53302 D402 -0.41572 0.00007 0.00022 0.00024 0.00047 -0.41525 D403 1.74178 -0.00007 -0.00020 0.00012 -0.00008 1.74170 D404 -2.46211 -0.00007 -0.00024 0.00018 -0.00006 -2.46217 D405 -0.34853 -0.00008 0.00002 -0.00039 -0.00038 -0.34890 D406 -1.37967 0.00006 0.00314 -0.00719 -0.00404 -1.38372 D407 0.69962 0.00006 0.00311 -0.00713 -0.00402 0.69560 D408 2.81320 0.00005 0.00336 -0.00770 -0.00434 2.80886 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.461934 0.001800 NO RMS Displacement 0.080820 0.001200 NO Predicted change in Energy=-9.581150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 19:34:27 2016, MaxMem= 2147483648 cpu: 88.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.24D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.514851 0.129839 1.697232 2 15 0 3.386194 0.762704 1.196878 3 14 0 1.674323 -0.732427 1.086208 4 6 0 -1.192333 1.688983 2.460146 5 6 0 -2.526780 1.703323 2.950473 6 6 0 -3.036026 2.895683 3.485584 7 1 0 -4.063456 2.898844 3.849892 8 6 0 -2.290575 4.072019 3.553493 9 6 0 -0.980986 4.035496 3.068419 10 1 0 -0.370971 4.937975 3.107942 11 6 0 -0.419018 2.876734 2.523285 12 6 0 -3.462151 0.514264 2.921328 13 1 0 -3.248067 -0.182624 3.739683 14 1 0 -4.499288 0.848793 3.015629 15 1 0 -3.382366 -0.046936 1.988349 16 6 0 -2.886131 5.347768 4.104427 17 1 0 -3.272324 5.978904 3.291145 18 1 0 -3.719315 5.134973 4.784474 19 1 0 -2.133816 5.934137 4.645858 20 6 0 1.000158 2.939646 2.028624 21 1 0 1.075571 2.546822 1.013721 22 1 0 1.379803 3.965974 2.032024 23 1 0 1.659957 2.329134 2.657431 24 6 0 -0.834207 -1.177596 2.991029 25 6 0 -1.652627 -2.311238 2.794736 26 6 0 -1.737173 -3.275810 3.810936 27 1 0 -2.364704 -4.151826 3.642815 28 6 0 -1.047178 -3.156217 5.014050 29 6 0 -0.248609 -2.020212 5.196187 30 1 0 0.303506 -1.901781 6.129106 31 6 0 -0.120915 -1.030601 4.218680 32 6 0 -2.475627 -2.564131 1.556105 33 1 0 -2.154561 -1.967079 0.704045 34 1 0 -2.425238 -3.620590 1.271151 35 1 0 -3.529839 -2.323798 1.739096 36 6 0 -1.139817 -4.215548 6.089274 37 1 0 -0.165816 -4.698879 6.246881 38 1 0 -1.442276 -3.776323 7.049059 39 1 0 -1.865809 -4.991252 5.820451 40 6 0 0.782015 0.148733 4.520443 41 1 0 0.217056 1.086895 4.573281 42 1 0 1.292830 0.000912 5.477976 43 1 0 1.552745 0.282741 3.748345 44 6 0 3.906047 2.445928 0.597641 45 6 0 3.272304 3.214757 -0.402578 46 6 0 3.727670 4.514179 -0.671311 47 1 0 3.224672 5.092122 -1.448377 48 6 0 4.807837 5.080029 0.002667 49 6 0 5.446995 4.298042 0.972315 50 1 0 6.303339 4.710351 1.507640 51 6 0 5.021124 3.005186 1.290810 52 6 0 2.147685 2.702883 -1.264767 53 1 0 1.291451 3.388368 -1.234624 54 1 0 2.475722 2.629772 -2.309288 55 1 0 1.797666 1.716941 -0.957824 56 6 0 5.269255 6.491510 -0.284664 57 1 0 4.922997 7.183266 0.496758 58 1 0 6.364617 6.552494 -0.311140 59 1 0 4.878465 6.848907 -1.244615 60 6 0 5.780922 2.253492 2.367105 61 1 0 6.256137 1.347928 1.969586 62 1 0 6.559527 2.890751 2.801653 63 1 0 5.106121 1.924301 3.168304 64 6 0 4.748295 -0.402053 0.703628 65 6 0 5.176142 -1.381405 1.646699 66 6 0 6.174463 -2.294746 1.283322 67 1 0 6.486583 -3.042798 2.012903 68 6 0 6.797299 -2.264087 0.033566 69 6 0 6.406894 -1.263193 -0.858302 70 1 0 6.892293 -1.203468 -1.833255 71 6 0 5.401802 -0.335357 -0.557306 72 6 0 4.624291 -1.470743 3.056176 73 1 0 3.593215 -1.845582 3.060793 74 1 0 5.241615 -2.141928 3.665378 75 1 0 4.596980 -0.480666 3.528141 76 6 0 7.848523 -3.283698 -0.344435 77 1 0 8.394741 -3.636731 0.538730 78 1 0 7.388284 -4.162649 -0.819601 79 1 0 8.570784 -2.864745 -1.055592 80 6 0 5.061855 0.691438 -1.613594 81 1 0 5.454245 1.680023 -1.348495 82 1 0 5.484932 0.397014 -2.578388 83 1 0 3.980933 0.793756 -1.735397 84 1 0 -5.177797 6.333399 -3.444610 85 6 0 -5.302841 5.439643 -4.067632 86 6 0 -4.739504 4.213875 -3.383626 87 1 0 -4.790219 5.626157 -5.022572 88 1 0 -6.370364 5.315385 -4.287664 89 6 0 -3.751311 4.317278 -2.405993 90 6 0 -5.178161 2.931442 -3.719010 91 6 0 -3.194702 3.202226 -1.759754 92 1 0 -3.408347 5.309621 -2.110927 93 1 0 -5.956346 2.817015 -4.474518 94 6 0 -4.649382 1.780652 -3.125114 95 6 0 -3.633525 1.898220 -2.124723 96 6 0 -2.176768 3.505590 -0.681636 97 6 0 -5.203783 0.445733 -3.587082 98 15 0 -3.010278 0.262605 -1.504450 99 1 0 -1.149736 3.356460 -1.037480 100 1 0 -2.269575 4.548341 -0.355408 101 1 0 -2.291276 2.871335 0.201317 102 1 0 -5.777877 -0.050400 -2.795220 103 1 0 -5.860819 0.584700 -4.453168 104 1 0 -4.395229 -0.243609 -3.864845 105 14 0 -0.954814 0.471792 -0.506018 106 6 0 -4.413095 -0.465800 -0.539919 107 15 0 0.492533 -1.241897 -1.054114 108 6 0 -4.681340 -1.854852 -0.713194 109 6 0 -5.281689 0.298959 0.282119 110 6 0 1.638220 -0.902298 -2.474103 111 6 0 -0.081608 -3.006211 -1.364806 112 6 0 -5.773006 -2.433950 -0.060324 113 6 0 -3.818779 -2.746952 -1.574309 114 6 0 -6.364959 -0.333567 0.910330 115 6 0 -5.103958 1.779324 0.522656 116 6 0 2.821860 -1.698833 -2.544220 117 6 0 1.398794 0.062539 -3.491937 118 6 0 0.073222 -4.065410 -0.426368 119 6 0 -0.700989 -3.296493 -2.617502 120 1 0 -5.959278 -3.499084 -0.203260 121 6 0 -6.628812 -1.695323 0.762815 122 1 0 -2.817008 -2.861718 -1.150859 123 1 0 -4.257572 -3.747416 -1.661505 124 1 0 -3.686609 -2.327279 -2.577939 125 1 0 -7.020199 0.265624 1.543567 126 1 0 -5.424506 2.369382 -0.344130 127 1 0 -5.688355 2.099612 1.392106 128 1 0 -4.057573 2.029560 0.706780 129 6 0 3.710116 -1.512642 -3.607489 130 6 0 3.201683 -2.752326 -1.524364 131 6 0 2.351420 0.224611 -4.509497 132 6 0 0.153676 0.916499 -3.602709 133 6 0 -0.418628 -5.340884 -0.745048 134 6 0 0.793755 -3.945660 0.895032 135 6 0 -1.128666 -4.600792 -2.891485 136 6 0 -0.984472 -2.260482 -3.680651 137 6 0 -7.791637 -2.357822 1.467182 138 1 0 4.608120 -2.128548 -3.643594 139 6 0 3.507679 -0.548268 -4.593812 140 1 0 2.548830 -3.629535 -1.587006 141 1 0 4.234613 -3.075127 -1.683126 142 1 0 3.143713 -2.365665 -0.501271 143 1 0 2.160489 0.971284 -5.280413 144 1 0 0.157246 1.739206 -2.881983 145 1 0 0.085735 1.353856 -4.605617 146 1 0 -0.761663 0.346532 -3.429523 147 1 0 -0.301120 -6.137000 -0.010051 148 6 0 -1.017089 -5.638234 -1.967693 149 1 0 0.391470 -3.155230 1.529003 150 1 0 0.719109 -4.883938 1.455989 151 1 0 1.854830 -3.719671 0.748473 152 1 0 -1.597416 -4.797817 -3.855681 153 1 0 -0.070914 -1.918929 -4.176007 154 1 0 -1.651535 -2.674689 -4.444225 155 1 0 -1.481692 -1.388986 -3.241751 156 1 0 -8.404388 -2.933068 0.760573 157 1 0 -7.437547 -3.059961 2.235045 158 1 0 -8.434270 -1.617130 1.956988 159 6 0 4.524444 -0.328437 -5.689362 160 6 0 -1.543298 -7.021300 -2.275708 161 1 0 5.335086 0.325877 -5.336010 162 1 0 4.980711 -1.275148 -6.003252 163 1 0 4.070758 0.149318 -6.565579 164 1 0 -2.632805 -7.063100 -2.134007 165 1 0 -1.338834 -7.299387 -3.317007 166 1 0 -1.091646 -7.773638 -1.618688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0303931 0.0219495 0.0205178 Leave Link 202 at Wed May 11 19:34:44 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16852.9159951017 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= 166 NActive= 166 NUniq= 166 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= -0.4533415911 Hartrees. Nuclear repulsion after empirical dispersion term = 16852.4626535106 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 19:35:03 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.39D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.83D-07 NDBF= 10330 NBFD= 10330 NRank= 10219 NBFDU= 10219 S*AI*S= 17.2979595797 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1790 1798 1812 1818 1820 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 19:51:31 2016, MaxMem= 2147483648 cpu: 7781.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 19:52:06 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.018698 -0.002003 -0.000003 Ang= 2.16 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20149944696 Leave Link 401 at Wed May 11 19:53:38 2016, MaxMem= 2147483648 cpu: 581.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.85592724886 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.85592724886 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.412 Goal= None Shift= 0.000 GapD= 0.412 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.29D-04 MaxDP=8.34D-03 OVMax= 2.60D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 9.99D-01 E= -4739.89483464421 Delta-E= -0.038907395352 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89483464421 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 2.29D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.757D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.756D-02 0.992D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=3.58D-03 DE=-3.89D-02 OVMax= 9.11D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.66D-05 CP: 9.99D-01 9.84D-01 E= -4739.89396196227 Delta-E= 0.000872681936 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89483464421 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-04 BMatP= 2.12D-04 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: -0.153D-02 0.690D+00 0.311D+00 Coeff-En: 0.000D+00 0.773D+00 0.227D+00 Coeff: -0.511D-03 0.745D+00 0.255D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.28D-03 DE= 8.73D-04 OVMax= 6.79D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.18D-06 CP: 9.99D-01 9.94D-01 4.67D-01 E= -4739.89502962213 Delta-E= -0.001067659854 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89502962213 IErMin= 4 ErrMin= 8.06D-05 ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 2.12D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.422D+00 0.163D+00 0.416D+00 Coeff: -0.151D-02 0.422D+00 0.163D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=8.20D-04 DE=-1.07D-03 OVMax= 2.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89503548429 Delta-E= -0.000005862166 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89503548429 IErMin= 1 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=8.20D-04 DE=-5.86D-06 OVMax= 4.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89492339488 Delta-E= 0.000112089412 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89503548429 IErMin= 1 ErrMin= 4.50D-05 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 2.44D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: 0.724D+00 0.276D+00 Coeff-En: 0.804D+00 0.196D+00 Coeff: 0.769D+00 0.231D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=9.40D-04 DE= 1.12D-04 OVMax= 3.33D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 9.35D-01 E= -4739.89506364455 Delta-E= -0.000140249671 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89506364455 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00 0.100D+00 0.739D+00 Coeff: 0.161D+00 0.100D+00 0.739D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.69D-04 DE=-1.40D-04 OVMax= 9.24D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 9.51D-01 8.49D-01 E= -4739.89506099722 Delta-E= 0.000002647335 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89506364455 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02 0.304D-01 0.586D+00 0.382D+00 Coeff: 0.127D-02 0.304D-01 0.586D+00 0.382D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.20D-04 DE= 2.65D-06 OVMax= 5.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 1.00D+00 9.53D-01 9.42D-01 4.51D-01 E= -4739.89506629498 Delta-E= -0.000005297763 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89506629498 IErMin= 5 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.159D-01 0.359D+00 0.260D+00 0.371D+00 Coeff: -0.661D-02 0.159D-01 0.359D+00 0.260D+00 0.371D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=4.15D-05 DE=-5.30D-06 OVMax= 1.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 9.55D-01 9.34D-01 4.61D-01 6.33D-01 E= -4739.89506654252 Delta-E= -0.000000247539 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89506654252 IErMin= 6 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.725D-02 0.174D+00 0.131D+00 0.259D+00 0.434D+00 Coeff: -0.443D-02 0.725D-02 0.174D+00 0.131D+00 0.259D+00 0.434D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=1.55D-05 DE=-2.48D-07 OVMax= 3.88D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.31D-08 CP: 1.00D+00 9.56D-01 9.32D-01 4.59D-01 6.62D-01 CP: 6.84D-01 E= -4739.89506656363 Delta-E= -0.000000021111 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89506656363 IErMin= 7 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.329D-02 0.832D-01 0.633D-01 0.145D+00 0.332D+00 Coeff-Com: 0.376D+00 Coeff: -0.245D-02 0.329D-02 0.832D-01 0.633D-01 0.145D+00 0.332D+00 Coeff: 0.376D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=6.69D-06 DE=-2.11D-08 OVMax= 2.29D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 9.56D-01 9.34D-01 4.59D-01 6.46D-01 CP: 7.26D-01 5.69D-01 E= -4739.89506656932 Delta-E= -0.000000005693 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89506656932 IErMin= 8 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-03 0.103D-02 0.277D-01 0.211D-01 0.552D-01 0.162D+00 Coeff-Com: 0.300D+00 0.434D+00 Coeff: -0.964D-03 0.103D-02 0.277D-01 0.211D-01 0.552D-01 0.162D+00 Coeff: 0.300D+00 0.434D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=2.61D-06 DE=-5.69D-09 OVMax= 7.53D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.56D-01 9.34D-01 4.59D-01 6.54D-01 CP: 7.18D-01 6.42D-01 6.41D-01 E= -4739.89506656953 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89506656953 IErMin= 9 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 9.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03 0.264D-03 0.764D-02 0.583D-02 0.184D-01 0.689D-01 Coeff-Com: 0.166D+00 0.324D+00 0.409D+00 Coeff: -0.326D-03 0.264D-03 0.764D-02 0.583D-02 0.184D-01 0.689D-01 Coeff: 0.166D+00 0.324D+00 0.409D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.14D-06 DE=-2.07D-10 OVMax= 3.30D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.51D-09 CP: 1.00D+00 9.56D-01 9.34D-01 4.59D-01 6.53D-01 CP: 7.26D-01 6.39D-01 6.90D-01 5.95D-01 E= -4739.89506656960 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89506656960 IErMin=10 ErrMin= 6.48D-08 ErrMax= 6.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.838D-04 0.269D-02 0.202D-02 0.757D-02 0.329D-01 Coeff-Com: 0.893D-01 0.191D+00 0.303D+00 0.371D+00 Coeff: -0.140D-03 0.838D-04 0.269D-02 0.202D-02 0.757D-02 0.329D-01 Coeff: 0.893D-01 0.191D+00 0.303D+00 0.371D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=5.21D-07 DE=-6.55D-11 OVMax= 1.39D-06 SCF Done: E(RB97D) = -4739.89506657 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0031 KE= 4.725083352902D+03 PE=-4.482577616754D+04 EE= 1.850833509456D+04 Leave Link 502 at Wed May 11 20:11:33 2016, MaxMem= 2147483648 cpu: 8336.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 20:11:55 2016, MaxMem= 2147483648 cpu: 29.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 20:12:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 20:15:20 2016, MaxMem= 2147483648 cpu: 1337.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.19867091D-01-4.19901020D-01 6.19696883D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000739667 0.000278821 -0.000337842 2 15 -0.000315406 -0.001546802 0.001338719 3 14 0.000249538 -0.002062662 0.001481725 4 6 0.000736722 0.000783582 0.001748449 5 6 0.000028261 -0.000351817 -0.000311785 6 6 -0.000700514 0.000048820 -0.000150011 7 1 -0.000250468 -0.000200513 -0.000035092 8 6 0.000162748 -0.000356319 0.000541009 9 6 0.000199955 0.000555855 -0.000345624 10 1 0.000236669 0.000093580 -0.000039469 11 6 -0.000037792 0.000006165 -0.000233039 12 6 0.002976008 -0.000418075 0.001223589 13 1 0.001174189 -0.000901702 0.000806519 14 1 0.000102088 -0.000095620 0.000184741 15 1 0.000641370 -0.000604965 -0.000532258 16 6 0.000421089 -0.000939947 -0.000565481 17 1 -0.000290013 0.000481611 -0.000459595 18 1 -0.000482892 -0.000151731 0.000323243 19 1 0.000491822 0.000324927 0.000268902 20 6 -0.001810014 -0.000391791 0.000812078 21 1 -0.000911432 0.000003724 -0.000478391 22 1 -0.000006935 0.000596678 -0.000128661 23 1 0.000449047 0.000097623 0.000219737 24 6 -0.002543635 0.000938649 0.001750353 25 6 0.000582444 0.000286995 -0.000279192 26 6 -0.000071224 -0.000907736 0.000377604 27 1 -0.000192113 -0.000070754 -0.000165916 28 6 -0.000183134 0.000128799 0.000137830 29 6 0.000347377 0.000164377 0.000295926 30 1 0.000084749 0.000087934 0.000161273 31 6 -0.000038145 0.000015748 -0.000125026 32 6 -0.000141268 0.001039623 0.000961368 33 1 0.001056373 0.000660218 -0.000703700 34 1 0.000437253 -0.000649733 -0.000312045 35 1 -0.000693800 0.000532167 -0.000031583 36 6 0.000136408 0.000798765 -0.000872999 37 1 0.000588465 -0.000325910 0.000147163 38 1 -0.000210315 0.000257484 0.000631064 39 1 -0.000409514 -0.000390331 -0.000222735 40 6 -0.000627951 -0.000607761 -0.000800984 41 1 -0.000785682 0.000486142 -0.000260116 42 1 0.000169754 -0.000462459 0.000625345 43 1 0.000246998 -0.000451935 -0.000765750 44 6 0.001593991 -0.000045927 -0.000674472 45 6 0.000783359 0.000069766 0.000023602 46 6 -0.000245965 0.000397801 -0.000193292 47 1 -0.000153176 -0.000012300 -0.000119697 48 6 0.000278694 -0.000104366 0.000000280 49 6 0.000467815 0.000093956 0.000194196 50 1 0.000169162 -0.000005843 0.000136891 51 6 -0.000132159 0.000116733 0.000364730 52 6 -0.000415528 -0.001019717 -0.000215600 53 1 -0.000647296 0.000431809 0.000050620 54 1 0.000286626 -0.000272523 -0.001083913 55 1 -0.000240295 -0.001417520 0.000606091 56 6 -0.000453090 -0.001110786 0.000249851 57 1 -0.000159339 0.000559573 0.000431322 58 1 0.000682661 0.000029508 0.000013795 59 1 -0.000275464 0.000149514 -0.000548492 60 6 -0.000606249 0.000504959 -0.000959160 61 1 0.000185435 -0.000472937 -0.000359329 62 1 0.000303487 0.000617857 0.000128105 63 1 -0.000501874 -0.000168458 0.000527653 64 6 0.001531655 0.000943792 0.000126207 65 6 0.000504357 0.000443394 -0.000025071 66 6 -0.000050034 -0.000189728 0.000341183 67 1 -0.000033472 -0.000117990 0.000200051 68 6 0.000226501 0.000312656 0.000174790 69 6 0.000329454 0.000230608 -0.000706450 70 1 0.000037266 0.000136525 -0.000217857 71 6 -0.001040014 -0.000567860 -0.000559342 72 6 -0.000382803 0.000363690 -0.001296240 73 1 -0.000901602 -0.000223893 -0.000140817 74 1 0.000440645 -0.000376722 0.000117817 75 1 0.000014532 0.000685389 0.000006794 76 6 -0.000988034 0.000680445 0.000256133 77 1 0.000252150 -0.000217155 0.000555794 78 1 -0.000169190 -0.000624195 -0.000333822 79 1 0.000366600 0.000259921 -0.000459702 80 6 0.000042445 -0.000353645 0.000941440 81 1 0.000172652 0.000798144 0.000443013 82 1 0.000491968 -0.000528835 -0.000577130 83 1 -0.001145802 -0.000061352 -0.000062195 84 1 0.000129835 0.000473794 0.000387482 85 6 0.000536772 -0.001009262 0.000528549 86 6 -0.000025893 0.000094723 -0.000095042 87 1 0.000253787 0.000202490 -0.000639676 88 1 -0.000632270 -0.000113921 -0.000165073 89 6 0.000241342 0.000352968 0.000467093 90 6 -0.000619144 -0.000214823 -0.000178411 91 6 -0.000119336 -0.000343334 -0.000383256 92 1 0.000172893 0.000128852 0.000245090 93 1 -0.000164708 -0.000201593 -0.000057043 94 6 0.000931938 -0.000212477 -0.000215036 95 6 -0.000027509 0.000660678 -0.001147345 96 6 -0.000295252 -0.001002555 -0.000720669 97 6 0.000774326 0.000819704 0.000656964 98 15 0.000664227 -0.001624498 -0.000079169 99 1 0.000993956 -0.000611199 -0.000240784 100 1 -0.000313499 0.000582539 -0.000016646 101 1 0.000030815 -0.000700321 0.000714990 102 1 -0.000209426 -0.000326797 0.000975672 103 1 -0.000396045 0.000335231 -0.000483643 104 1 0.000547850 -0.000361467 -0.000178001 105 14 -0.000928571 0.003278746 -0.003839944 106 6 -0.000265945 -0.000364385 -0.000963827 107 15 -0.000155363 -0.000412441 0.000414920 108 6 -0.000410843 0.000275114 0.000008962 109 6 -0.001557673 0.000575556 -0.001196766 110 6 0.000548104 -0.000695470 -0.001724047 111 6 0.001052181 -0.001082989 -0.001044517 112 6 0.000186035 -0.000594496 0.000235182 113 6 -0.000110083 0.001136804 0.000466576 114 6 -0.000161168 0.000438258 0.000291705 115 6 -0.000853663 -0.000576059 -0.000651446 116 6 -0.000383499 0.000793970 0.000529409 117 6 -0.000355790 -0.000350337 0.000344275 118 6 0.000908661 -0.000086461 -0.000718400 119 6 -0.000287088 -0.000089001 0.000058402 120 1 0.000015811 -0.000192137 -0.000112453 121 6 -0.000145318 0.000307690 -0.000022730 122 1 0.001193847 -0.000234440 -0.000399139 123 1 -0.000448825 -0.000387273 0.000000311 124 1 0.000125747 0.000498765 -0.000814557 125 1 -0.000007742 0.000286786 0.000095403 126 1 -0.000401294 0.000017920 0.000091362 127 1 -0.000655652 -0.000248480 0.000726607 128 1 0.000508190 -0.000112678 0.000226816 129 6 0.000392643 -0.000331597 0.000140006 130 6 -0.001352895 0.000717580 -0.000520276 131 6 -0.000185059 0.000484764 -0.000590071 132 6 0.000924349 0.000246609 0.000982081 133 6 0.000108373 -0.000352557 0.000359353 134 6 -0.000647975 0.000862389 -0.000232474 135 6 -0.001033719 0.000409420 -0.000419634 136 6 0.000162150 -0.001005174 0.001513619 137 6 0.000924662 0.000511589 -0.000455633 138 1 0.000119787 -0.000173366 0.000182880 139 6 -0.000025333 0.000097905 -0.000094773 140 1 -0.002218871 -0.000817415 -0.000091195 141 1 0.000537829 0.000165957 -0.000111520 142 1 -0.000096483 0.000003954 0.000569874 143 1 -0.000248069 0.000164135 -0.000127194 144 1 0.000520049 0.001127999 0.002347165 145 1 0.000296661 0.000122428 -0.000566670 146 1 0.000209435 0.001144544 0.000566878 147 1 0.000128963 -0.000002952 0.000325655 148 6 0.000430729 -0.000315859 0.000081047 149 1 -0.001001108 0.001702361 0.000967017 150 1 -0.000144042 -0.000707129 0.000015476 151 1 0.001104162 0.000684396 -0.000262986 152 1 0.000008480 0.000142140 -0.000317437 153 1 0.001177727 0.000321096 -0.000190299 154 1 -0.000498275 -0.000572777 -0.000322997 155 1 -0.000989867 -0.000714175 0.000626118 156 1 -0.000400571 -0.000373901 -0.000425409 157 1 0.000153755 -0.000492271 0.000518761 158 1 -0.000255135 0.000494379 0.000230129 159 6 -0.000501248 0.000065562 0.000919500 160 6 0.000231535 0.001085282 0.000341102 161 1 0.000525708 0.000361787 0.000113479 162 1 0.000255486 -0.000583438 -0.000129163 163 1 -0.000327638 0.000270148 -0.000436157 164 1 -0.000705924 -0.000117796 0.000074821 165 1 0.000106318 -0.000108913 -0.000627523 166 1 0.000251882 -0.000342808 0.000431179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839944 RMS 0.000655243 Leave Link 716 at Wed May 11 20:15:32 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.012067343 RMS 0.001551920 Search for a local minimum. Step number 17 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15519D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 17 15 DE= 2.91D-03 DEPred=-9.58D-04 R=-3.04D+00 Trust test=-3.04D+00 RLast= 4.89D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94308. Iteration 1 RMS(Cart)= 0.07144088 RMS(Int)= 0.00091604 Iteration 2 RMS(Cart)= 0.00210112 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ITry= 1 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59376 0.00134 0.01587 0.00000 0.01587 4.60963 R2 3.52116 -0.00118 0.00584 0.00000 0.00584 3.52700 R3 3.52791 -0.00029 0.00550 0.00000 0.00550 3.53341 R4 4.29463 0.00693 0.03133 0.00000 0.03133 4.32596 R5 4.30018 -0.00085 0.01021 0.00000 0.01021 4.31040 R6 3.51640 -0.00073 0.00689 0.00000 0.00689 3.52329 R7 3.51269 -0.00092 0.00563 0.00000 0.00563 3.51832 R8 4.71946 -0.00251 0.03290 0.00000 0.03290 4.75237 R9 2.68672 -0.00486 -0.00140 0.00000 -0.00140 2.68532 R10 2.68098 -0.00122 -0.00319 0.00000 -0.00320 2.67779 R11 2.65060 -0.00068 -0.00002 0.00000 -0.00002 2.65058 R12 2.85944 -0.00149 -0.00321 0.00000 -0.00321 2.85623 R13 2.06001 0.00022 0.00029 0.00000 0.00029 2.06030 R14 2.63485 0.00059 0.00084 0.00000 0.00084 2.63569 R15 2.63998 0.00123 0.00025 0.00000 0.00025 2.64023 R16 2.85702 -0.00045 -0.00175 0.00000 -0.00175 2.85527 R17 2.05984 0.00021 0.00033 0.00000 0.00033 2.06018 R18 2.64272 0.00049 -0.00041 0.00000 -0.00041 2.64231 R19 2.84258 -0.00228 -0.00308 0.00000 -0.00308 2.83950 R20 2.07112 0.00140 0.00150 0.00000 0.00150 2.07261 R21 2.06703 -0.00011 0.00229 0.00000 0.00229 2.06933 R22 2.06297 0.00081 0.00350 0.00000 0.00350 2.06648 R23 2.07776 0.00072 0.00247 0.00000 0.00247 2.08022 R24 2.07177 0.00060 0.00205 0.00000 0.00205 2.07382 R25 2.07264 0.00064 0.00217 0.00000 0.00217 2.07481 R26 2.06147 0.00038 0.00243 0.00000 0.00243 2.06390 R27 2.06793 0.00056 0.00222 0.00000 0.00222 2.07015 R28 2.07307 0.00034 0.00214 0.00000 0.00214 2.07522 R29 2.66812 -0.00227 -0.00212 0.00000 -0.00212 2.66600 R30 2.69743 -0.00189 -0.00484 0.00000 -0.00484 2.69258 R31 2.65250 0.00051 0.00014 0.00000 0.00014 2.65264 R32 2.85060 -0.00056 -0.00146 0.00000 -0.00146 2.84914 R33 2.06098 0.00019 0.00032 0.00000 0.00032 2.06130 R34 2.63064 0.00063 0.00153 0.00000 0.00153 2.63217 R35 2.64656 0.00067 0.00027 0.00000 0.00027 2.64682 R36 2.85772 -0.00047 -0.00165 0.00000 -0.00165 2.85607 R37 2.06075 0.00019 0.00038 0.00000 0.00038 2.06113 R38 2.63964 0.00003 0.00052 0.00000 0.00052 2.64016 R39 2.86415 -0.00163 -0.00382 0.00000 -0.00382 2.86033 R40 2.05760 0.00123 0.00349 0.00000 0.00349 2.06109 R41 2.06996 0.00073 0.00229 0.00000 0.00229 2.07225 R42 2.07234 0.00078 0.00172 0.00000 0.00172 2.07406 R43 2.07623 0.00069 0.00235 0.00000 0.00235 2.07858 R44 2.07491 0.00071 0.00233 0.00000 0.00233 2.07724 R45 2.07099 0.00060 0.00199 0.00000 0.00199 2.07298 R46 2.07192 0.00081 0.00189 0.00000 0.00189 2.07381 R47 2.06979 0.00069 0.00228 0.00000 0.00228 2.07207 R48 2.07708 0.00066 0.00260 0.00000 0.00260 2.07968 R49 2.66791 -0.00116 -0.00107 0.00000 -0.00107 2.66683 R50 2.69685 -0.00058 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0.04859 D369 1.25468 -0.00024 -0.04965 0.00000 -0.04965 1.20503 D370 -2.92601 0.00010 -0.04747 0.00000 -0.04747 -2.97348 D371 -0.85180 -0.00062 -0.05034 0.00000 -0.05034 -0.90215 D372 -1.92838 -0.00054 -0.05850 0.00000 -0.05850 -1.98688 D373 0.17411 -0.00020 -0.05632 0.00000 -0.05632 0.11779 D374 2.24832 -0.00092 -0.05919 0.00000 -0.05919 2.18913 D375 -0.89958 0.00001 0.00228 0.00000 0.00228 -0.89729 D376 1.17787 0.00007 0.00293 0.00000 0.00293 1.18079 D377 -3.00694 0.00004 0.00234 0.00000 0.00234 -3.00461 D378 2.24616 -0.00009 0.00541 0.00000 0.00541 2.25157 D379 -1.95958 -0.00003 0.00605 0.00000 0.00605 -1.95353 D380 0.13879 -0.00006 0.00546 0.00000 0.00546 0.14426 D381 -0.02678 0.00025 -0.00173 0.00000 -0.00173 -0.02851 D382 3.08700 -0.00005 -0.00948 0.00000 -0.00948 3.07752 D383 -3.13547 0.00005 0.00179 0.00000 0.00179 -3.13368 D384 -0.02168 -0.00025 -0.00597 0.00000 -0.00596 -0.02765 D385 -0.00779 -0.00003 0.00361 0.00000 0.00361 -0.00418 D386 -3.12146 0.00027 0.01140 0.00000 0.01140 -3.11006 D387 -3.11984 -0.00088 -0.00287 0.00000 -0.00287 -3.12271 D388 0.04968 -0.00058 0.00492 0.00000 0.00492 0.05460 D389 -0.00954 -0.00004 0.00281 0.00000 0.00281 -0.00672 D390 -3.13557 0.00020 0.00986 0.00000 0.00986 -3.12572 D391 -3.12210 -0.00033 -0.00214 0.00000 -0.00214 -3.12424 D392 0.03504 -0.00009 0.00491 0.00000 0.00491 0.03995 D393 -0.03066 0.00021 0.00288 0.00000 0.00288 -0.02779 D394 3.09544 -0.00003 -0.00415 0.00000 -0.00415 3.09128 D395 -3.13511 0.00021 -0.00140 0.00000 -0.00140 -3.13651 D396 -0.00902 -0.00003 -0.00843 0.00000 -0.00843 -0.01744 D397 -1.44189 0.00015 0.00764 0.00000 0.00764 -1.43424 D398 0.63749 0.00018 0.00747 0.00000 0.00747 0.64496 D399 2.75526 0.00012 0.00778 0.00000 0.00778 2.76303 D400 1.67079 -0.00016 -0.00033 0.00000 -0.00033 1.67045 D401 -2.53302 -0.00012 -0.00051 0.00000 -0.00051 -2.53353 D402 -0.41525 -0.00018 -0.00020 0.00000 -0.00020 -0.41545 D403 1.74170 -0.00014 -0.00014 0.00000 -0.00014 1.74156 D404 -2.46217 -0.00011 -0.00020 0.00000 -0.00020 -2.46236 D405 -0.34890 -0.00013 0.00037 0.00000 0.00037 -0.34853 D406 -1.38372 0.00011 0.00714 0.00000 0.00714 -1.37658 D407 0.69560 0.00014 0.00708 0.00000 0.00708 0.70268 D408 2.80886 0.00012 0.00765 0.00000 0.00765 2.81651 Item Value Threshold Converged? Maximum Force 0.012067 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.385816 0.001800 NO RMS Displacement 0.072028 0.001200 NO Predicted change in Energy=-1.368081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 20:16:01 2016, MaxMem= 2147483648 cpu: 82.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.51D-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 15 0 -0.502997 0.148387 1.701301 2 15 0 3.407915 0.741618 1.249880 3 14 0 1.688255 -0.751145 1.118648 4 6 0 -1.185701 1.703778 2.474702 5 6 0 -2.505916 1.696052 3.000294 6 6 0 -3.038101 2.891833 3.504521 7 1 0 -4.056163 2.877870 3.894433 8 6 0 -2.325489 4.090787 3.508457 9 6 0 -1.026823 4.075149 2.993432 10 1 0 -0.441515 4.994862 2.984728 11 6 0 -0.446061 2.912448 2.477728 12 6 0 -3.400094 0.478137 3.040498 13 1 0 -3.115525 -0.201662 3.852791 14 1 0 -4.441304 0.782381 3.190274 15 1 0 -3.356410 -0.091315 2.107960 16 6 0 -2.948369 5.370104 4.016715 17 1 0 -3.372547 5.954238 3.185668 18 1 0 -3.760699 5.162278 4.724705 19 1 0 -2.202749 6.003431 4.515134 20 6 0 0.956425 2.989980 1.944034 21 1 0 1.009088 2.574016 0.935554 22 1 0 1.314542 4.024723 1.910445 23 1 0 1.646725 2.408735 2.569802 24 6 0 -0.862053 -1.160570 2.987329 25 6 0 -1.687839 -2.283364 2.768853 26 6 0 -1.818112 -3.243137 3.784867 27 1 0 -2.455409 -4.109187 3.601455 28 6 0 -1.163270 -3.125586 5.008590 29 6 0 -0.347801 -2.004467 5.208312 30 1 0 0.181334 -1.890818 6.155273 31 6 0 -0.175272 -1.023850 4.228235 32 6 0 -2.478426 -2.517195 1.506530 33 1 0 -2.109626 -1.931996 0.663253 34 1 0 -2.445252 -3.576299 1.224221 35 1 0 -3.531919 -2.246363 1.652841 36 6 0 -1.307954 -4.176250 6.085343 37 1 0 -0.349109 -4.681699 6.272435 38 1 0 -1.627135 -3.726101 7.036021 39 1 0 -2.044298 -4.937515 5.799637 40 6 0 0.747618 0.135524 4.536729 41 1 0 0.208508 1.091382 4.540723 42 1 0 1.215657 -0.003310 5.518545 43 1 0 1.551039 0.222764 3.789701 44 6 0 3.940747 2.415780 0.625844 45 6 0 3.326281 3.160626 -0.403331 46 6 0 3.784806 4.454470 -0.693236 47 1 0 3.296586 5.013321 -1.493521 48 6 0 4.852129 5.035154 -0.010685 49 6 0 5.472252 4.277535 0.990376 50 1 0 6.318058 4.701881 1.533387 51 6 0 5.037819 2.992961 1.330184 52 6 0 2.220980 2.622365 -1.273470 53 1 0 1.357760 3.301887 -1.271788 54 1 0 2.566823 2.527808 -2.311689 55 1 0 1.875030 1.638557 -0.950007 56 6 0 5.318099 6.438914 -0.322552 57 1 0 4.954624 7.151949 0.433310 58 1 0 6.414895 6.501390 -0.326824 59 1 0 4.947503 6.771655 -1.300460 60 6 0 5.771153 2.264891 2.437971 61 1 0 6.238622 1.340442 2.072865 62 1 0 6.553117 2.906045 2.863474 63 1 0 5.079732 1.970717 3.240334 64 6 0 4.764809 -0.429010 0.745074 65 6 0 5.193166 -1.402114 1.691487 66 6 0 6.171904 -2.335177 1.325856 67 1 0 6.484093 -3.078785 2.060252 68 6 0 6.767411 -2.332463 0.062286 69 6 0 6.372257 -1.341821 -0.839783 70 1 0 6.836508 -1.305077 -1.826292 71 6 0 5.387599 -0.394470 -0.531979 72 6 0 4.645908 -1.469175 3.102554 73 1 0 3.602721 -1.813359 3.112365 74 1 0 5.246202 -2.157726 3.711292 75 1 0 4.651713 -0.475845 3.570877 76 6 0 7.789589 -3.377172 -0.322925 77 1 0 8.351770 -3.725493 0.553473 78 1 0 7.302440 -4.257181 -0.771490 79 1 0 8.502054 -2.984195 -1.060102 80 6 0 5.041287 0.622349 -1.593008 81 1 0 5.411579 1.619413 -1.325304 82 1 0 5.481909 0.330832 -2.552267 83 1 0 3.958587 0.700628 -1.729275 84 1 0 -5.223687 6.326067 -3.413896 85 6 0 -5.335982 5.436545 -4.047264 86 6 0 -4.754698 4.212790 -3.377210 87 1 0 -4.827435 5.642844 -5.001789 88 1 0 -6.402828 5.298933 -4.268603 89 6 0 -3.766399 4.321973 -2.399195 90 6 0 -5.175899 2.927816 -3.726978 91 6 0 -3.193719 3.207210 -1.767406 92 1 0 -3.435232 5.315547 -2.094145 93 1 0 -5.953391 2.808253 -4.482623 94 6 0 -4.627771 1.779937 -3.145212 95 6 0 -3.617487 1.902946 -2.143125 96 6 0 -2.171698 3.505019 -0.693709 97 6 0 -5.158448 0.440326 -3.615223 98 15 0 -2.980817 0.270551 -1.525034 99 1 0 -1.147046 3.318076 -1.042672 100 1 0 -2.238300 4.557283 -0.389075 101 1 0 -2.306442 2.891186 0.203294 102 1 0 -5.702337 -0.082137 -2.817238 103 1 0 -5.838132 0.576911 -4.465556 104 1 0 -4.337726 -0.224134 -3.921598 105 14 0 -0.935069 0.520350 -0.515767 106 6 0 -4.390773 -0.468179 -0.571885 107 15 0 0.503315 -1.218062 -1.049841 108 6 0 -4.663012 -1.850200 -0.779591 109 6 0 -5.249190 0.274771 0.280469 110 6 0 1.657022 -0.886761 -2.465962 111 6 0 -0.089589 -2.972261 -1.381984 112 6 0 -5.743976 -2.449926 -0.127270 113 6 0 -3.806977 -2.713991 -1.673497 114 6 0 -6.321393 -0.375459 0.909574 115 6 0 -5.066915 1.745145 0.564914 116 6 0 2.804849 -1.727566 -2.554387 117 6 0 1.461040 0.119609 -3.450140 118 6 0 0.033755 -4.027887 -0.437272 119 6 0 -0.694162 -3.254158 -2.641757 120 1 0 -5.931228 -3.511049 -0.297295 121 6 0 -6.585857 -1.733371 0.729336 122 1 0 -2.799460 -2.840380 -1.263305 123 1 0 -4.247331 -3.712399 -1.786251 124 1 0 -3.685040 -2.264124 -2.666785 125 1 0 -6.965912 0.206637 1.569458 126 1 0 -5.378834 2.362995 -0.286002 127 1 0 -5.657432 2.038858 1.441202 128 1 0 -4.019422 1.983796 0.766311 129 6 0 3.705248 -1.548879 -3.608425 130 6 0 3.126512 -2.818159 -1.556755 131 6 0 2.421037 0.272343 -4.461991 132 6 0 0.259845 1.036171 -3.518711 133 6 0 -0.470975 -5.297506 -0.757175 134 6 0 0.723349 -3.900584 0.898736 135 6 0 -1.142962 -4.550953 -2.917335 136 6 0 -0.947740 -2.211180 -3.703212 137 6 0 -7.733614 -2.414878 1.438214 138 1 0 4.577894 -2.199684 -3.658076 139 6 0 3.545292 -0.545951 -4.564775 140 1 0 2.400414 -3.638364 -1.608582 141 1 0 4.127487 -3.219134 -1.747069 142 1 0 3.126255 -2.434769 -0.528526 143 1 0 2.264503 1.051984 -5.207955 144 1 0 0.278629 1.794733 -2.728453 145 1 0 0.240007 1.556931 -4.484188 146 1 0 -0.683745 0.491992 -3.414109 147 1 0 -0.376348 -6.091355 -0.016066 148 6 0 -1.058905 -5.586880 -1.987496 149 1 0 0.289279 -3.120079 1.528512 150 1 0 0.653768 -4.844950 1.452373 151 1 0 1.784229 -3.652819 0.775963 152 1 0 -1.601511 -4.742304 -3.887771 153 1 0 -0.018108 -1.842954 -4.149896 154 1 0 -1.570442 -2.631089 -4.502225 155 1 0 -1.486145 -1.357139 -3.273435 156 1 0 -8.358423 -2.976982 0.729718 157 1 0 -7.365235 -3.133739 2.185443 158 1 0 -8.369608 -1.685904 1.955798 159 6 0 4.579810 -0.328379 -5.642802 160 6 0 -1.611357 -6.958854 -2.294348 161 1 0 5.414563 0.278952 -5.259318 162 1 0 5.000508 -1.281748 -5.988610 163 1 0 4.153773 0.200319 -6.504836 164 1 0 -2.704624 -6.976357 -2.167513 165 1 0 -1.399182 -7.248857 -3.332072 166 1 0 -1.185451 -7.717356 -1.625591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304974 0.0219634 0.0205759 Leave Link 202 at Wed May 11 20:16:13 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16868.9062235796 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= 166 NActive= 166 NUniq= 166 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= -0.4563222649 Hartrees. Nuclear repulsion after empirical dispersion term = 16868.4499013147 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 20:16:29 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.79D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2833150611 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1850 1863 1864 1874 1876 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 20:33:23 2016, MaxMem= 2147483648 cpu: 7918.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 20:33:50 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000166 -0.000125 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000224 0.002709 0.002174 Ang= -0.40 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.69D-02 Max alpha theta= 2.338 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed May 11 20:34:43 2016, MaxMem= 2147483648 cpu: 321.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89734408798 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89734408798 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 70.691 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.05D-03 OVMax= 1.26D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -4739.89736276839 Delta-E= -0.000018680410 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89736276839 IErMin= 2 ErrMin= 7.95D-06 ErrMax= 7.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-01 0.919D+00 Coeff: 0.809D-01 0.919D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=4.91D-04 DE=-1.87D-05 OVMax= 1.36D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89796326567 Delta-E= -0.000600497286 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89796326567 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=4.91D-04 DE=-6.00D-04 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -4739.89790654491 Delta-E= 0.000056720761 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89796326567 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 4.91D-01 WtEn= 5.09D-01 Coeff-Com: 0.685D+00 0.315D+00 Coeff-En: 0.768D+00 0.232D+00 Coeff: 0.727D+00 0.273D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=1.15D-03 DE= 5.67D-05 OVMax= 3.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 9.58D-01 E= -4739.89798245621 Delta-E= -0.000075911295 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89798245621 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-01 0.218D+00 0.722D+00 Coeff: 0.595D-01 0.218D+00 0.722D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=4.40D-04 DE=-7.59D-05 OVMax= 7.47D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-06 CP: 1.00D+00 9.80D-01 8.56D-01 E= -4739.89798551460 Delta-E= -0.000003058394 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89798551460 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 5.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-02 0.144D+00 0.552D+00 0.311D+00 Coeff: -0.738D-02 0.144D+00 0.552D+00 0.311D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=3.22D-04 DE=-3.06D-06 OVMax= 4.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 9.84D-01 8.27D-01 3.84D-01 E= -4739.89798929744 Delta-E= -0.000003782839 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89798929744 IErMin= 5 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-02 0.870D-01 0.344D+00 0.217D+00 0.360D+00 Coeff: -0.812D-02 0.870D-01 0.344D+00 0.217D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=3.26D-05 DE=-3.78D-06 OVMax= 9.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 9.85D-01 8.18D-01 4.10D-01 7.15D-01 E= -4739.89798942244 Delta-E= -0.000000124994 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89798942244 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.314D-01 0.131D+00 0.918D-01 0.260D+00 0.490D+00 Coeff: -0.364D-02 0.314D-01 0.131D+00 0.918D-01 0.260D+00 0.490D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.19D-08 MaxDP=1.29D-05 DE=-1.25D-07 OVMax= 4.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.74D-08 CP: 1.00D+00 9.85D-01 8.26D-01 4.02D-01 7.38D-01 CP: 6.38D-01 E= -4739.89798943338 Delta-E= -0.000000010947 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89798943338 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.121D-01 0.533D-01 0.407D-01 0.148D+00 0.375D+00 Coeff-Com: 0.372D+00 Coeff: -0.165D-02 0.121D-01 0.533D-01 0.407D-01 0.148D+00 0.375D+00 Coeff: 0.372D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=6.80D-06 DE=-1.09D-08 OVMax= 2.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 9.86D-01 8.26D-01 4.05D-01 7.19D-01 CP: 6.92D-01 5.83D-01 E= -4739.89798943885 Delta-E= -0.000000005472 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89798943885 IErMin= 8 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03 0.422D-02 0.195D-01 0.160D-01 0.682D-01 0.198D+00 Coeff-Com: 0.283D+00 0.412D+00 Coeff: -0.688D-03 0.422D-02 0.195D-01 0.160D-01 0.682D-01 0.198D+00 Coeff: 0.283D+00 0.412D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.32D-06 DE=-5.47D-09 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 9.86D-01 8.26D-01 4.06D-01 7.25D-01 CP: 6.86D-01 6.46D-01 5.88D-01 E= -4739.89798943929 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89798943929 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.102D-02 0.508D-02 0.465D-02 0.246D-01 0.809D-01 Coeff-Com: 0.144D+00 0.316D+00 0.423D+00 Coeff: -0.237D-03 0.102D-02 0.508D-02 0.465D-02 0.246D-01 0.809D-01 Coeff: 0.144D+00 0.316D+00 0.423D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=9.78D-07 DE=-4.37D-10 OVMax= 3.88D-06 SCF Done: E(RB97D) = -4739.89798944 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0031 KE= 4.725048043656D+03 PE=-4.485767658928D+04 EE= 1.852428065487D+04 Leave Link 502 at Wed May 11 20:49:22 2016, MaxMem= 2147483648 cpu: 6819.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 20:49:41 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 20:49:58 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 20:53:02 2016, MaxMem= 2147483648 cpu: 1339.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.52549278D-01-4.20227424D-01-6.61956852D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000171168 0.000038658 -0.000054479 2 15 0.000046094 -0.000097550 -0.000220138 3 14 -0.000308801 0.000320942 -0.000189754 4 6 0.000107081 -0.000099294 -0.000193837 5 6 0.000059916 0.000001512 0.000078188 6 6 0.000020766 -0.000038901 0.000056129 7 1 -0.000021292 0.000012826 -0.000003842 8 6 -0.000063739 0.000048726 0.000027237 9 6 0.000043319 -0.000033773 0.000015756 10 1 -0.000001630 0.000025629 -0.000010110 11 6 0.000090193 -0.000024367 0.000056530 12 6 -0.000018040 -0.000102646 -0.000042558 13 1 0.000008813 0.000008178 0.000037120 14 1 0.000078472 -0.000043764 -0.000018228 15 1 0.000054662 -0.000012530 0.000117931 16 6 -0.000041865 0.000100114 0.000042505 17 1 0.000020148 -0.000022727 0.000017484 18 1 0.000026271 -0.000002052 -0.000014124 19 1 -0.000011709 -0.000024286 -0.000009250 20 6 0.000081233 0.000058053 -0.000097074 21 1 -0.000003642 -0.000027479 0.000078055 22 1 -0.000015780 -0.000030106 -0.000000725 23 1 0.000019872 0.000010936 -0.000016178 24 6 -0.000061313 0.000077816 -0.000237109 25 6 -0.000045871 0.000095480 -0.000036902 26 6 -0.000011595 0.000017620 0.000035651 27 1 -0.000015267 -0.000012652 0.000005127 28 6 -0.000055627 -0.000093095 -0.000001610 29 6 0.000026245 0.000061772 -0.000009431 30 1 0.000008809 -0.000009951 0.000015431 31 6 0.000007638 -0.000002860 0.000086447 32 6 0.000000477 -0.000064047 -0.000100579 33 1 -0.000053947 -0.000011030 0.000057055 34 1 -0.000007491 0.000037330 0.000018889 35 1 0.000007264 0.000007130 0.000022581 36 6 0.000002517 -0.000074517 0.000085088 37 1 -0.000022120 0.000027481 -0.000011574 38 1 0.000003260 0.000001349 -0.000031341 39 1 0.000017091 0.000016559 0.000002738 40 6 0.000078910 0.000022140 -0.000030773 41 1 -0.000017455 -0.000000306 0.000001825 42 1 0.000009347 0.000011990 -0.000036981 43 1 -0.000000629 0.000020145 -0.000025706 44 6 -0.000098529 -0.000152709 0.000059726 45 6 0.000013807 -0.000018656 -0.000006171 46 6 -0.000010356 -0.000020374 0.000010886 47 1 -0.000001670 0.000014169 -0.000016852 48 6 0.000000307 0.000064532 -0.000038997 49 6 0.000013196 -0.000028855 0.000006080 50 1 0.000012371 0.000014440 0.000007039 51 6 0.000062240 -0.000013524 0.000042460 52 6 -0.000148052 -0.000129853 -0.000154628 53 1 0.000008733 -0.000046605 -0.000028978 54 1 0.000014158 0.000007327 -0.000016065 55 1 -0.000033335 0.000009192 0.000006111 56 6 0.000048470 0.000110446 -0.000013071 57 1 0.000005898 -0.000038381 -0.000013155 58 1 -0.000026562 -0.000014975 -0.000006254 59 1 0.000011602 -0.000013726 0.000018802 60 6 0.000063428 0.000006057 0.000072187 61 1 0.000001404 0.000014234 0.000024290 62 1 -0.000019154 -0.000019246 -0.000007384 63 1 0.000022319 -0.000023458 -0.000031527 64 6 -0.000207023 0.000027285 0.000105544 65 6 0.000010355 0.000010787 0.000063757 66 6 -0.000057288 0.000007072 -0.000010888 67 1 0.000003223 -0.000023361 0.000002858 68 6 0.000068708 -0.000041934 -0.000034916 69 6 0.000054665 0.000070288 0.000021697 70 1 0.000006067 -0.000011537 -0.000018267 71 6 -0.000010751 0.000033480 0.000037249 72 6 -0.000000893 -0.000062594 0.000078360 73 1 0.000022918 0.000014392 0.000001655 74 1 -0.000006052 0.000030000 -0.000013207 75 1 -0.000023432 -0.000012679 -0.000023494 76 6 0.000072369 -0.000086729 -0.000036086 77 1 -0.000017897 0.000012483 -0.000016455 78 1 0.000003029 0.000025179 0.000013933 79 1 -0.000020781 -0.000002353 0.000025328 80 6 -0.000103799 -0.000071815 -0.000173784 81 1 0.000016828 0.000041602 -0.000002090 82 1 -0.000019753 0.000009023 0.000033716 83 1 0.000036755 0.000043755 0.000044296 84 1 -0.000000583 -0.000023676 -0.000009253 85 6 -0.000048805 0.000099778 -0.000069121 86 6 0.000000811 0.000066297 -0.000010143 87 1 -0.000000982 -0.000019117 0.000031290 88 1 0.000029669 0.000000386 0.000015038 89 6 0.000031329 -0.000002508 -0.000069843 90 6 -0.000004255 -0.000032265 0.000020606 91 6 0.000020739 -0.000059059 -0.000001372 92 1 0.000002581 0.000022403 -0.000000860 93 1 -0.000013740 0.000012312 -0.000016723 94 6 -0.000052380 -0.000016380 -0.000045924 95 6 0.000044383 -0.000116037 0.000118063 96 6 0.000054229 -0.000076632 0.000195027 97 6 -0.000041068 -0.000076095 -0.000063339 98 15 -0.000182134 0.000333810 -0.000009570 99 1 0.000011058 0.000012243 -0.000007988 100 1 -0.000005643 -0.000026039 0.000009428 101 1 0.000033295 0.000037311 -0.000108161 102 1 0.000004524 0.000010623 -0.000008035 103 1 0.000021117 -0.000006970 0.000017817 104 1 -0.000037017 0.000009536 0.000020400 105 14 0.000299334 -0.000628489 0.000347283 106 6 0.000267332 -0.000011526 -0.000035605 107 15 0.000045325 0.000260800 0.000002296 108 6 -0.000006085 -0.000055979 -0.000017928 109 6 -0.000093359 0.000039552 -0.000095546 110 6 -0.000024027 -0.000035231 0.000141518 111 6 0.000079086 0.000072500 0.000261331 112 6 0.000029353 0.000026761 -0.000019266 113 6 0.000038461 -0.000063775 -0.000054183 114 6 -0.000019243 0.000034892 -0.000050521 115 6 0.000043950 0.000049896 -0.000003421 116 6 -0.000039137 0.000029905 0.000009038 117 6 -0.000027007 -0.000001156 0.000044705 118 6 0.000104317 0.000019980 -0.000080959 119 6 0.000037665 0.000039352 -0.000021501 120 1 -0.000007223 -0.000021181 0.000013532 121 6 -0.000050064 0.000004196 0.000057404 122 1 -0.000047277 0.000016222 -0.000001414 123 1 0.000019672 0.000022550 0.000008791 124 1 0.000000250 -0.000001810 0.000031076 125 1 -0.000015775 0.000005592 0.000021786 126 1 -0.000019424 0.000007169 -0.000016298 127 1 0.000038431 0.000012221 -0.000032035 128 1 -0.000112258 0.000024995 -0.000067792 129 6 -0.000035019 -0.000048664 -0.000018775 130 6 0.000029200 0.000013949 0.000117841 131 6 0.000039247 0.000053218 0.000026590 132 6 -0.000113574 0.000003697 0.000075595 133 6 0.000036122 0.000007710 -0.000019415 134 6 0.000008869 0.000048525 0.000153950 135 6 0.000072107 -0.000016925 -0.000055396 136 6 -0.000130329 0.000048060 0.000025517 137 6 -0.000086517 -0.000058451 0.000044048 138 1 0.000024492 0.000005588 0.000005389 139 6 0.000037730 0.000028336 -0.000053591 140 1 -0.000142225 -0.000032601 -0.000005123 141 1 -0.000036283 0.000011416 0.000045353 142 1 -0.000039370 -0.000098404 -0.000082727 143 1 0.000015539 0.000013382 -0.000017505 144 1 0.000087082 0.000061978 0.000042080 145 1 -0.000041373 -0.000027012 0.000004240 146 1 0.000116174 0.000209543 0.000002727 147 1 -0.000028803 -0.000019392 0.000006895 148 6 -0.000036652 -0.000070270 -0.000018385 149 1 0.000084944 -0.000024651 -0.000069590 150 1 -0.000008440 0.000045720 0.000004280 151 1 0.000003427 0.000035368 0.000011680 152 1 -0.000032410 -0.000010792 -0.000007889 153 1 0.000034150 -0.000002327 -0.000026094 154 1 -0.000006194 0.000047176 0.000035422 155 1 0.000058549 -0.000119769 -0.000063078 156 1 0.000017986 0.000027138 0.000008195 157 1 0.000000533 0.000025018 -0.000027515 158 1 0.000012724 -0.000011441 -0.000010570 159 6 0.000068457 0.000003247 -0.000077367 160 6 -0.000045520 -0.000098722 -0.000026708 161 1 -0.000022683 -0.000014203 -0.000008026 162 1 -0.000016983 0.000017648 0.000013483 163 1 0.000004338 -0.000018686 0.000019862 164 1 0.000028865 0.000007050 0.000003750 165 1 0.000000020 0.000017092 0.000027743 166 1 -0.000004546 0.000017257 -0.000015685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628489 RMS 0.000071459 Leave Link 716 at Wed May 11 20:53:19 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000654312 RMS 0.000108790 Search for a local minimum. Step number 18 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10879D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 13 16 17 15 18 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00232 0.00247 0.00335 0.00416 Eigenvalues --- 0.00513 0.00523 0.00530 0.00537 0.00546 Eigenvalues --- 0.00558 0.00563 0.00577 0.00577 0.00578 Eigenvalues --- 0.00579 0.00580 0.00580 0.00585 0.00589 Eigenvalues --- 0.00591 0.00598 0.00599 0.00602 0.00606 Eigenvalues --- 0.00611 0.00622 0.00641 0.00685 0.00757 Eigenvalues --- 0.00852 0.01120 0.01127 0.01151 0.01185 Eigenvalues --- 0.01224 0.01250 0.01255 0.01261 0.01282 Eigenvalues --- 0.01300 0.01306 0.01310 0.01317 0.01318 Eigenvalues --- 0.01322 0.01333 0.01337 0.01343 0.01352 Eigenvalues --- 0.01366 0.01391 0.01403 0.01439 0.01457 Eigenvalues --- 0.01463 0.01464 0.01467 0.01469 0.01471 Eigenvalues --- 0.01474 0.01485 0.01524 0.01681 0.01699 Eigenvalues --- 0.01726 0.01745 0.01764 0.01782 0.01814 Eigenvalues --- 0.01827 0.01889 0.01909 0.01922 0.01936 Eigenvalues --- 0.01940 0.01948 0.01969 0.02009 0.02028 Eigenvalues --- 0.02029 0.02031 0.02031 0.02031 0.02032 Eigenvalues --- 0.02034 0.02034 0.02035 0.02036 0.02037 Eigenvalues --- 0.02041 0.02048 0.02049 0.02051 0.02054 Eigenvalues --- 0.02055 0.02059 0.02060 0.02064 0.02064 Eigenvalues --- 0.02065 0.02074 0.02077 0.02208 0.02598 Eigenvalues --- 0.03081 0.03415 0.04033 0.04418 0.05037 Eigenvalues --- 0.06122 0.06780 0.06898 0.06926 0.06937 Eigenvalues --- 0.06951 0.06966 0.07018 0.07025 0.07041 Eigenvalues --- 0.07047 0.07049 0.07062 0.07063 0.07064 Eigenvalues --- 0.07065 0.07066 0.07067 0.07072 0.07075 Eigenvalues --- 0.07078 0.07083 0.07094 0.07096 0.07109 Eigenvalues --- 0.07110 0.07119 0.07120 0.07126 0.07132 Eigenvalues --- 0.07135 0.07146 0.07147 0.07147 0.07151 Eigenvalues --- 0.07153 0.07155 0.07157 0.07163 0.07183 Eigenvalues --- 0.07184 0.07185 0.07191 0.07205 0.07216 Eigenvalues --- 0.07228 0.07255 0.07261 0.07300 0.07566 Eigenvalues --- 0.08091 0.08475 0.09406 0.09697 0.10405 Eigenvalues --- 0.10860 0.11286 0.12238 0.13203 0.14573 Eigenvalues --- 0.15187 0.15470 0.15724 0.15860 0.15946 Eigenvalues --- 0.15981 0.15991 0.15992 0.15996 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16032 0.16045 0.16069 0.16140 0.16164 Eigenvalues --- 0.16905 0.17458 0.20104 0.20748 0.20923 Eigenvalues --- 0.21208 0.21333 0.21555 0.21667 0.21772 Eigenvalues --- 0.21866 0.22163 0.23236 0.23370 0.23410 Eigenvalues --- 0.23416 0.23434 0.23441 0.23448 0.23460 Eigenvalues --- 0.23463 0.23470 0.23474 0.23476 0.23477 Eigenvalues --- 0.23478 0.23482 0.23501 0.23634 0.23932 Eigenvalues --- 0.24027 0.24504 0.24722 0.24921 0.24962 Eigenvalues --- 0.24970 0.24975 0.24979 0.24980 0.24980 Eigenvalues --- 0.24982 0.24983 0.24985 0.24989 0.24989 Eigenvalues --- 0.24990 0.24991 0.24992 0.24993 0.24994 Eigenvalues --- 0.24995 0.24995 0.24996 0.24996 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.28735 Eigenvalues --- 0.30325 0.30531 0.30572 0.30603 0.30661 Eigenvalues --- 0.30710 0.30745 0.30781 0.30840 0.30870 Eigenvalues --- 0.30924 0.30931 0.30940 0.30943 0.30945 Eigenvalues --- 0.30979 0.31011 0.31025 0.31053 0.31064 Eigenvalues --- 0.31095 0.31149 0.31279 0.31572 0.32362 Eigenvalues --- 0.33282 0.33296 0.33309 0.33330 0.33335 Eigenvalues --- 0.33344 0.33352 0.33383 0.33422 0.33450 Eigenvalues --- 0.33492 0.33509 0.33512 0.33517 0.33559 Eigenvalues --- 0.33577 0.33584 0.33590 0.33598 0.33607 Eigenvalues --- 0.33614 0.33622 0.33628 0.33633 0.33644 Eigenvalues --- 0.33652 0.33653 0.33654 0.33658 0.33670 Eigenvalues --- 0.33676 0.33682 0.33697 0.33704 0.33708 Eigenvalues --- 0.33712 0.33714 0.33721 0.33727 0.33730 Eigenvalues --- 0.33736 0.33741 0.33743 0.33743 0.33747 Eigenvalues --- 0.33749 0.33751 0.33761 0.33771 0.33777 Eigenvalues --- 0.33785 0.33789 0.33794 0.33798 0.33806 Eigenvalues --- 0.33815 0.33832 0.33870 0.33907 0.33922 Eigenvalues --- 0.33924 0.33954 0.33984 0.33990 0.34009 Eigenvalues --- 0.34078 0.34107 0.34150 0.34278 0.34395 Eigenvalues --- 0.34407 0.34445 0.34452 0.34461 0.34468 Eigenvalues --- 0.34472 0.34473 0.34474 0.34477 0.34482 Eigenvalues --- 0.34520 0.34531 0.34532 0.34539 0.34542 Eigenvalues --- 0.34594 0.35037 0.35721 0.38111 0.38753 Eigenvalues --- 0.38827 0.39071 0.39152 0.39261 0.39369 Eigenvalues --- 0.39615 0.39706 0.39758 0.39789 0.39973 Eigenvalues --- 0.40232 0.40314 0.40526 0.42294 0.42401 Eigenvalues --- 0.42425 0.42506 0.42558 0.42586 0.42736 Eigenvalues --- 0.42831 0.43689 0.43839 0.44000 0.44097 Eigenvalues --- 0.44141 0.44218 0.44310 0.44386 0.44473 Eigenvalues --- 0.44525 0.44595 0.44630 0.44661 0.44670 Eigenvalues --- 0.44695 0.44719 0.44971 0.45157 0.45291 Eigenvalues --- 0.45339 0.45346 0.45362 0.45449 0.45480 Eigenvalues --- 0.45519 0.48323 0.49635 0.60950 0.78616 Eigenvalues --- 0.92617 1.04806 RFO step: Lambda=-1.53118479D-04 EMin= 1.94597645D-03 Quartic linear search produced a step of -0.00207. Iteration 1 RMS(Cart)= 0.06539677 RMS(Int)= 0.00040076 Iteration 2 RMS(Cart)= 0.00135795 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000475 ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60963 -0.00030 0.00000 -0.00829 -0.00829 4.60134 R2 3.52700 -0.00028 0.00000 -0.00318 -0.00318 3.52382 R3 3.53341 -0.00019 0.00000 -0.00330 -0.00330 3.53011 R4 4.32596 0.00008 0.00000 -0.01267 -0.01266 4.31331 R5 4.31040 -0.00035 0.00000 -0.00581 -0.00581 4.30458 R6 3.52329 -0.00022 0.00000 -0.00322 -0.00322 3.52007 R7 3.51832 -0.00018 0.00000 -0.00304 -0.00304 3.51529 R8 4.75237 -0.00065 0.00000 -0.01794 -0.01794 4.73442 R9 2.68532 -0.00012 0.00000 0.00046 0.00047 2.68579 R10 2.67779 0.00005 0.00000 0.00119 0.00120 2.67899 R11 2.65058 0.00003 0.00000 0.00005 0.00005 2.65063 R12 2.85623 0.00006 0.00000 0.00124 0.00124 2.85747 R13 2.06030 0.00002 0.00000 -0.00002 -0.00002 2.06028 R14 2.63569 0.00007 0.00000 -0.00013 -0.00014 2.63555 R15 2.64023 0.00014 0.00000 0.00022 0.00021 2.64044 R16 2.85527 0.00006 0.00000 0.00072 0.00072 2.85600 R17 2.06018 0.00002 0.00000 -0.00003 -0.00003 2.06015 R18 2.64231 0.00009 0.00000 0.00029 0.00029 2.64260 R19 2.83950 0.00008 0.00000 0.00146 0.00146 2.84097 R20 2.07261 0.00003 0.00000 -0.00038 -0.00038 2.07223 R21 2.06933 -0.00009 0.00000 -0.00089 -0.00089 2.06843 R22 2.06648 -0.00009 0.00000 -0.00142 -0.00142 2.06506 R23 2.08022 -0.00003 0.00000 -0.00088 -0.00088 2.07934 R24 2.07382 -0.00003 0.00000 -0.00072 -0.00072 2.07309 R25 2.07481 -0.00003 0.00000 -0.00077 -0.00077 2.07404 R26 2.06390 -0.00006 0.00000 -0.00076 -0.00076 2.06314 R27 2.07015 -0.00003 0.00000 -0.00080 -0.00080 2.06935 R28 2.07522 0.00000 0.00000 -0.00063 -0.00063 2.07458 R29 2.66600 0.00004 0.00000 0.00057 0.00057 2.66657 R30 2.69258 0.00002 0.00000 0.00135 0.00134 2.69393 R31 2.65264 0.00010 0.00000 0.00019 0.00019 2.65283 R32 2.84914 0.00003 0.00000 0.00068 0.00068 2.84983 R33 2.06130 0.00002 0.00000 -0.00004 -0.00004 2.06126 R34 2.63217 0.00005 0.00000 -0.00029 -0.00029 2.63189 R35 2.64682 0.00010 0.00000 0.00026 0.00026 2.64709 R36 2.85607 0.00005 0.00000 0.00068 0.00068 2.85675 R37 2.06113 0.00002 0.00000 -0.00007 -0.00007 2.06107 R38 2.64016 0.00002 0.00000 -0.00014 -0.00014 2.64002 R39 2.86033 0.00006 0.00000 0.00142 0.00142 2.86175 R40 2.06109 -0.00007 0.00000 -0.00120 -0.00120 2.05989 R41 2.07225 -0.00004 0.00000 -0.00080 -0.00080 2.07145 R42 2.07406 0.00000 0.00000 -0.00044 -0.00044 2.07362 R43 2.07858 -0.00003 0.00000 -0.00084 -0.00084 2.07775 R44 2.07724 -0.00003 0.00000 -0.00082 -0.00082 2.07642 R45 2.07298 -0.00002 0.00000 -0.00069 -0.00069 2.07229 R46 2.07381 0.00001 0.00000 -0.00048 -0.00048 2.07333 R47 2.07207 -0.00003 0.00000 -0.00081 -0.00081 2.07126 R48 2.07968 0.00002 0.00000 -0.00072 -0.00072 2.07897 R49 2.66683 0.00010 0.00000 0.00038 0.00038 2.66721 R50 2.69430 0.00012 0.00000 0.00115 0.00115 2.69545 R51 2.65123 0.00005 0.00000 0.00007 0.00007 2.65130 R52 2.84625 0.00029 0.00000 0.00077 0.00077 2.84702 R53 2.06243 0.00002 0.00000 0.00000 0.00000 2.06242 R54 2.63361 0.00008 0.00000 -0.00007 -0.00007 2.63354 R55 2.64606 0.00011 0.00000 0.00015 0.00015 2.64621 R56 2.85651 0.00006 0.00000 0.00073 0.00073 2.85724 R57 2.06172 0.00002 0.00000 -0.00006 -0.00006 2.06167 R58 2.64179 0.00007 0.00000 0.00013 0.00013 2.64192 R59 2.86283 0.00008 0.00000 0.00132 0.00132 2.86415 R60 2.07604 -0.00003 0.00000 -0.00090 -0.00090 2.07514 R61 2.07564 0.00002 0.00000 -0.00065 -0.00065 2.07499 R62 2.06334 0.00000 0.00000 -0.00095 -0.00095 2.06239 R63 2.08030 -0.00003 0.00000 -0.00086 -0.00086 2.07944 R64 2.07602 -0.00003 0.00000 -0.00080 -0.00080 2.07521 R65 2.07385 -0.00002 0.00000 -0.00071 -0.00071 2.07314 R66 2.07563 -0.00002 0.00000 -0.00072 -0.00072 2.07492 R67 2.07319 -0.00003 0.00000 -0.00074 -0.00074 2.07245 R68 2.07731 -0.00003 0.00000 -0.00082 -0.00082 2.07649 R69 2.68987 0.00007 0.00000 0.00115 0.00115 2.69102 R70 2.68576 0.00004 0.00000 0.00032 0.00033 2.68608 R71 2.64711 0.00007 0.00000 0.00030 0.00030 2.64741 R72 2.86286 0.00004 0.00000 0.00086 0.00086 2.86372 R73 2.06123 0.00002 0.00000 -0.00007 -0.00007 2.06117 R74 2.63970 0.00009 0.00000 0.00018 0.00017 2.63988 R75 2.63970 0.00005 0.00000 -0.00017 -0.00017 2.63953 R76 2.85633 0.00006 0.00000 0.00077 0.00077 2.85710 R77 2.06152 0.00002 0.00000 -0.00002 -0.00002 2.06149 R78 2.64681 0.00005 0.00000 0.00008 0.00008 2.64689 R79 2.85320 0.00011 0.00000 0.00150 0.00150 2.85470 R80 2.07595 -0.00003 0.00000 -0.00090 -0.00090 2.07505 R81 2.07442 -0.00003 0.00000 -0.00073 -0.00073 2.07369 R82 2.07532 -0.00002 0.00000 -0.00069 -0.00069 2.07462 R83 2.07479 -0.00003 0.00000 -0.00075 -0.00075 2.07404 R84 2.08122 -0.00003 0.00000 -0.00084 -0.00084 2.08038 R85 2.07480 -0.00003 0.00000 -0.00078 -0.00078 2.07402 R86 2.07261 0.00005 0.00000 -0.00014 -0.00014 2.07246 R87 2.06949 -0.00004 0.00000 -0.00087 -0.00087 2.06862 R88 2.06745 -0.00004 0.00000 -0.00100 -0.00100 2.06644 R89 2.07441 -0.00003 0.00000 -0.00073 -0.00073 2.07368 R90 2.85620 0.00007 0.00000 0.00085 0.00085 2.85705 R91 2.08067 -0.00003 0.00000 -0.00086 -0.00086 2.07981 R92 2.07534 -0.00003 0.00000 -0.00080 -0.00080 2.07454 R93 2.63559 0.00006 0.00000 -0.00031 -0.00031 2.63528 R94 2.63947 0.00010 0.00000 0.00002 0.00003 2.63950 R95 2.65223 0.00008 0.00000 0.00035 0.00035 2.65259 R96 2.06137 0.00002 0.00000 -0.00006 -0.00006 2.06131 R97 2.06126 0.00002 0.00000 -0.00002 -0.00002 2.06124 R98 2.64327 0.00006 0.00000 0.00019 0.00019 2.64346 R99 2.68703 -0.00006 0.00000 0.00054 0.00053 2.68757 R100 2.85720 0.00011 0.00000 0.00136 0.00136 2.85856 R101 2.69906 0.00013 0.00000 0.00168 0.00168 2.70074 R102 2.86410 0.00009 0.00000 0.00139 0.00139 2.86549 R103 3.51108 -0.00020 0.00000 -0.00205 -0.00205 3.50903 R104 2.07581 0.00001 0.00000 -0.00073 -0.00073 2.07507 R105 2.07397 -0.00002 0.00000 -0.00063 -0.00063 2.07334 R106 2.06971 -0.00011 0.00000 -0.00154 -0.00154 2.06817 R107 2.07488 -0.00001 0.00000 -0.00078 -0.00078 2.07411 R108 2.07327 -0.00003 0.00000 -0.00078 -0.00078 2.07249 R109 2.07780 -0.00004 0.00000 -0.00090 -0.00089 2.07691 R110 4.33654 0.00021 0.00000 -0.00058 -0.00058 4.33597 R111 3.50604 -0.00016 0.00000 -0.00356 -0.00356 3.50248 R112 4.38166 -0.00035 0.00000 -0.00991 -0.00990 4.37176 R113 2.69061 0.00008 0.00000 0.00094 0.00094 2.69155 R114 2.68272 0.00005 0.00000 0.00003 0.00003 2.68275 R115 3.50808 -0.00025 0.00000 -0.00196 -0.00196 3.50611 R116 3.55503 -0.00015 0.00000 -0.00198 -0.00198 3.55305 R117 2.64135 0.00005 0.00000 0.00002 0.00002 2.64136 R118 2.85217 0.00004 0.00000 0.00120 0.00120 2.85337 R119 2.65114 0.00005 0.00000 0.00012 0.00012 2.65126 R120 2.85100 0.00006 0.00000 0.00110 0.00110 2.85210 R121 2.69395 -0.00018 0.00000 0.00103 0.00103 2.69499 R122 2.68567 0.00007 0.00000 0.00087 0.00087 2.68654 R123 2.68716 -0.00007 0.00000 0.00049 0.00049 2.68765 R124 2.69377 0.00008 0.00000 0.00083 0.00083 2.69460 R125 2.06141 0.00002 0.00000 -0.00001 -0.00001 2.06140 R126 2.64291 0.00008 0.00000 0.00019 0.00019 2.64310 R127 2.06951 -0.00004 0.00000 -0.00080 -0.00080 2.06870 R128 2.07306 -0.00003 0.00000 -0.00073 -0.00073 2.07233 R129 2.07343 -0.00003 0.00000 -0.00086 -0.00086 2.07257 R130 2.63639 0.00005 0.00000 0.00007 0.00007 2.63645 R131 2.06118 0.00002 0.00000 -0.00001 -0.00001 2.06117 R132 2.07276 0.00002 0.00000 -0.00015 -0.00015 2.07261 R133 2.07255 -0.00004 0.00000 -0.00085 -0.00085 2.07170 R134 2.06556 -0.00012 0.00000 -0.00111 -0.00111 2.06445 R135 2.64132 0.00005 0.00000 0.00024 0.00024 2.64156 R136 2.85851 0.00008 0.00000 0.00141 0.00141 2.85992 R137 2.65153 0.00013 0.00000 0.00038 0.00037 2.65190 R138 2.85821 0.00011 0.00000 0.00117 0.00117 2.85938 R139 2.65170 0.00008 0.00000 0.00050 0.00049 2.65219 R140 2.85134 0.00014 0.00000 0.00122 0.00122 2.85255 R141 2.64497 0.00010 0.00000 0.00023 0.00023 2.64520 R142 2.85267 0.00001 0.00000 0.00128 0.00128 2.85395 R143 2.85612 0.00006 0.00000 0.00075 0.00075 2.85687 R144 2.05930 0.00002 0.00000 -0.00006 -0.00006 2.05924 R145 2.63619 0.00010 0.00000 -0.00019 -0.00019 2.63600 R146 2.07237 0.00012 0.00000 -0.00041 -0.00041 2.07196 R147 2.06919 -0.00004 0.00000 -0.00080 -0.00080 2.06839 R148 2.07375 -0.00011 0.00000 -0.00154 -0.00154 2.07220 R149 2.63488 0.00010 0.00000 -0.00031 -0.00031 2.63457 R150 2.06041 0.00002 0.00000 -0.00008 -0.00008 2.06033 R151 2.07033 0.00008 0.00000 -0.00115 -0.00115 2.06918 R152 2.07331 -0.00002 0.00000 -0.00057 -0.00057 2.07274 R153 2.06788 -0.00020 0.00000 -0.00177 -0.00177 2.06610 R154 2.06006 0.00002 0.00000 -0.00009 -0.00009 2.05996 R155 2.63418 0.00008 0.00000 0.00000 0.00000 2.63418 R156 2.06510 -0.00009 0.00000 -0.00162 -0.00162 2.06348 R157 2.07283 -0.00004 0.00000 -0.00080 -0.00080 2.07203 R158 2.07175 0.00001 0.00000 -0.00090 -0.00090 2.07085 R159 2.63535 0.00008 0.00000 -0.00022 -0.00022 2.63513 R160 2.06026 0.00002 0.00000 -0.00004 -0.00004 2.06022 R161 2.06952 0.00004 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-0.34944 D406 -1.37658 -0.00001 0.00000 -0.00289 -0.00289 -1.37947 D407 0.70268 0.00000 0.00000 -0.00282 -0.00282 0.69986 D408 2.81651 -0.00001 0.00000 -0.00313 -0.00313 2.81339 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.327938 0.001800 NO RMS Displacement 0.065780 0.001200 NO Predicted change in Energy=-8.060755D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 20:53:52 2016, MaxMem= 2147483648 cpu: 105.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.16D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.512786 0.187476 1.694040 2 15 0 3.395742 0.771028 1.219614 3 14 0 1.674743 -0.718299 1.125593 4 6 0 -1.182518 1.760900 2.437674 5 6 0 -2.498900 1.772393 2.973386 6 6 0 -3.013143 2.977882 3.473172 7 1 0 -4.028018 2.978601 3.871514 8 6 0 -2.287115 4.168643 3.463811 9 6 0 -0.992891 4.134017 2.938332 10 1 0 -0.397678 5.047163 2.918698 11 6 0 -0.428637 2.961438 2.426265 12 6 0 -3.407507 0.565096 3.031132 13 1 0 -3.135092 -0.101686 3.857980 14 1 0 -4.445674 0.883033 3.169716 15 1 0 -3.365241 -0.023029 2.111081 16 6 0 -2.889873 5.457943 3.972242 17 1 0 -3.313714 6.043368 3.142550 18 1 0 -3.698050 5.262924 4.687994 19 1 0 -2.132320 6.083541 4.461449 20 6 0 0.971538 3.021408 1.882160 21 1 0 1.015918 2.591029 0.879784 22 1 0 1.337123 4.052453 1.832797 23 1 0 1.661212 2.443542 2.511152 24 6 0 -0.868615 -1.098100 3.001827 25 6 0 -1.693353 -2.226173 2.805803 26 6 0 -1.813513 -3.170950 3.837144 27 1 0 -2.448805 -4.041899 3.670905 28 6 0 -1.150187 -3.034665 5.054164 29 6 0 -0.338192 -1.907227 5.232280 30 1 0 0.196675 -1.778384 6.174022 31 6 0 -0.175864 -0.939720 4.237645 32 6 0 -2.490765 -2.484819 1.552210 33 1 0 -2.134980 -1.907629 0.698707 34 1 0 -2.450848 -3.547091 1.284710 35 1 0 -3.545302 -2.221785 1.703380 36 6 0 -1.282428 -4.070889 6.146896 37 1 0 -0.319562 -4.567185 6.335237 38 1 0 -1.598616 -3.608727 7.092296 39 1 0 -2.015443 -4.840468 5.876732 40 6 0 0.742944 0.229169 4.525425 41 1 0 0.196351 1.180462 4.531220 42 1 0 1.225735 0.101362 5.501098 43 1 0 1.535346 0.319206 3.767598 44 6 0 3.929711 2.429773 0.561408 45 6 0 3.316847 3.152574 -0.484579 46 6 0 3.777134 4.439386 -0.801887 47 1 0 3.290298 4.981363 -1.614523 48 6 0 4.844014 5.034451 -0.131211 49 6 0 5.462883 4.297601 0.886106 50 1 0 6.308548 4.733313 1.420202 51 6 0 5.028348 3.020510 1.253186 52 6 0 2.211583 2.597529 -1.344869 53 1 0 1.351658 3.280222 -1.362625 54 1 0 2.560349 2.477002 -2.379047 55 1 0 1.859825 1.624020 -0.998986 56 6 0 5.311567 6.431258 -0.472427 57 1 0 4.948803 7.159273 0.268693 58 1 0 6.408018 6.492170 -0.478096 59 1 0 4.941350 6.743988 -1.456638 60 6 0 5.762768 2.316315 2.376536 61 1 0 6.237036 1.388643 2.029993 62 1 0 6.539335 2.969052 2.793207 63 1 0 5.070902 2.031663 3.181352 64 6 0 4.748337 -0.413404 0.742137 65 6 0 5.187837 -1.357578 1.713333 66 6 0 6.170714 -2.293995 1.367300 67 1 0 6.491692 -3.015302 2.119872 68 6 0 6.762441 -2.320940 0.102137 69 6 0 6.357006 -1.356973 -0.823813 70 1 0 6.817090 -1.343801 -1.812855 71 6 0 5.366489 -0.408830 -0.537817 72 6 0 4.653006 -1.388423 3.130896 73 1 0 3.615056 -1.745550 3.160469 74 1 0 5.267315 -2.049283 3.755445 75 1 0 4.648772 -0.381409 3.568119 76 6 0 7.792361 -3.367390 -0.258538 77 1 0 8.358987 -3.688170 0.624987 78 1 0 7.311083 -4.261969 -0.682871 79 1 0 8.499778 -2.987785 -1.006887 80 6 0 5.006400 0.574676 -1.626434 81 1 0 5.387356 1.577608 -1.398940 82 1 0 5.427364 0.249715 -2.583243 83 1 0 3.922394 0.656625 -1.744723 84 1 0 -5.253044 6.341418 -3.334503 85 6 0 -5.361102 5.461624 -3.981381 86 6 0 -4.775046 4.229752 -3.329591 87 1 0 -4.852351 5.683972 -4.931661 88 1 0 -6.426787 5.322932 -4.205522 89 6 0 -3.788441 4.327374 -2.348878 90 6 0 -5.190178 2.948397 -3.699370 91 6 0 -3.211696 3.205555 -1.733064 92 1 0 -3.462747 5.317656 -2.027771 93 1 0 -5.966371 2.838046 -4.457731 94 6 0 -4.638122 1.793316 -3.135609 95 6 0 -3.627832 1.905105 -2.130949 96 6 0 -2.194524 3.492166 -0.650736 97 6 0 -5.164141 0.459435 -3.628946 98 15 0 -2.975970 0.268498 -1.543871 99 1 0 -1.166888 3.337283 -1.005358 100 1 0 -2.281790 4.533050 -0.315007 101 1 0 -2.315805 2.849661 0.226905 102 1 0 -5.715111 -0.073885 -2.843667 103 1 0 -5.835940 0.607078 -4.483157 104 1 0 -4.341040 -0.200668 -3.936655 105 14 0 -0.934459 0.512916 -0.525441 106 6 0 -4.375677 -0.510180 -0.611302 107 15 0 0.495998 -1.235644 -1.023754 108 6 0 -4.587492 -1.906173 -0.798356 109 6 0 -5.286115 0.214779 0.201685 110 6 0 1.654232 -0.940309 -2.442773 111 6 0 -0.098513 -2.996315 -1.309634 112 6 0 -5.662991 -2.534375 -0.164034 113 6 0 -3.674373 -2.753705 -1.651477 114 6 0 -6.350876 -0.464654 0.812445 115 6 0 -5.170629 1.697836 0.456824 116 6 0 2.791418 -1.797633 -2.517879 117 6 0 1.470743 0.051367 -3.444777 118 6 0 0.006278 -4.024946 -0.333054 119 6 0 -0.679778 -3.314083 -2.572330 120 1 0 -5.804202 -3.605195 -0.316830 121 6 0 -6.557391 -1.835186 0.652941 122 1 0 -2.674395 -2.831285 -1.212823 123 1 0 -4.071326 -3.770779 -1.754371 124 1 0 -3.543539 -2.319485 -2.650079 125 1 0 -7.037197 0.104219 1.440956 126 1 0 -5.492152 2.283009 -0.413300 127 1 0 -5.788743 1.986546 1.314991 128 1 0 -4.138513 1.985304 0.670298 129 6 0 3.693884 -1.647250 -3.574731 130 6 0 3.098199 -2.880581 -1.506195 131 6 0 2.434104 0.175896 -4.457571 132 6 0 0.280711 0.981758 -3.532711 133 6 0 -0.493874 -5.302920 -0.626976 134 6 0 0.671781 -3.861575 1.011945 135 6 0 -1.122412 -4.618769 -2.819829 136 6 0 -0.908871 -2.303220 -3.670742 137 6 0 -7.699723 -2.547743 1.340582 138 1 0 4.557589 -2.310474 -3.614701 139 6 0 3.547598 -0.658200 -4.547435 140 1 0 2.372714 -3.700781 -1.561993 141 1 0 4.100789 -3.284488 -1.678533 142 1 0 3.083216 -2.490593 -0.481434 143 1 0 2.288130 0.944995 -5.216446 144 1 0 0.320118 1.768257 -2.771912 145 1 0 0.255969 1.467666 -4.515745 146 1 0 -0.669193 0.457394 -3.398158 147 1 0 -0.415152 -6.075698 0.137813 148 6 0 -1.057199 -5.628079 -1.859868 149 1 0 0.236692 -3.055550 1.606397 150 1 0 0.580257 -4.785235 1.595661 151 1 0 1.737288 -3.630355 0.901903 152 1 0 -1.562155 -4.838134 -3.793015 153 1 0 0.029932 -1.964563 -4.121132 154 1 0 -1.530755 -2.739311 -4.461008 155 1 0 -1.436688 -1.426987 -3.276193 156 1 0 -8.280749 -3.145287 0.624524 157 1 0 -7.326705 -3.238499 2.110993 158 1 0 -8.378041 -1.835188 1.825497 159 6 0 4.583078 -0.474028 -5.631265 160 6 0 -1.601089 -7.009666 -2.139714 161 1 0 5.425789 0.129477 -5.260544 162 1 0 4.990574 -1.438783 -5.959586 163 1 0 4.162320 0.043575 -6.502120 164 1 0 -2.696082 -7.026221 -2.033115 165 1 0 -1.368505 -7.326763 -3.164625 166 1 0 -1.186387 -7.748465 -1.443030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304771 0.0220798 0.0205486 Leave Link 202 at Wed May 11 20:54:25 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16879.0364765673 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= 166 NActive= 166 NUniq= 166 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= -0.4577403433 Hartrees. Nuclear repulsion after empirical dispersion term = 16878.5787362240 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 20:55:02 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.32D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 1.00D-06 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2800218214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1868 1888 1899 1910 1910 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 21:11:56 2016, MaxMem= 2147483648 cpu: 7963.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 21:12:14 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007703 -0.000251 -0.000554 Ang= 0.89 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20017020296 Leave Link 401 at Wed May 11 21:13:45 2016, MaxMem= 2147483648 cpu: 586.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.88301721895 DIIS: error= 2.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.88301721895 IErMin= 1 ErrMin= 2.30D-03 ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-03 BMatP= 9.17D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.417 Goal= None Shift= 0.000 GapD= 0.417 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.96D-05 MaxDP=8.76D-03 OVMax= 1.65D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.96D-05 CP: 1.00D+00 E= -4739.89664853283 Delta-E= -0.013631313883 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89664853283 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 9.17D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.140D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D-01 0.986D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.69D-03 DE=-1.36D-02 OVMax= 8.56D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 9.99D-01 9.57D-01 E= -4739.89591766637 Delta-E= 0.000730866464 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89664853283 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: -0.762D-03 0.720D+00 0.281D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.253D-03 0.774D+00 0.226D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.49D-03 DE= 7.31D-04 OVMax= 5.42D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.86D-06 CP: 1.00D+00 9.80D-01 4.53D-01 E= -4739.89675988603 Delta-E= -0.000842219662 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89675988603 IErMin= 4 ErrMin= 8.90D-05 ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.453D+00 0.122D+00 0.427D+00 Coeff: -0.136D-02 0.453D+00 0.122D+00 0.427D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.78D-04 DE=-8.42D-04 OVMax= 1.37D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89708675768 Delta-E= -0.000326871650 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89708675768 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.78D-04 DE=-3.27D-04 OVMax= 2.20D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 E= -4739.89703591027 Delta-E= 0.000050847408 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89708675768 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 Coeff-Com: 0.680D+00 0.320D+00 Coeff-En: 0.759D+00 0.241D+00 Coeff: 0.722D+00 0.278D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=9.88D-04 DE= 5.08D-05 OVMax= 2.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 9.71D-01 E= -4739.89710492656 Delta-E= -0.000069016285 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89710492656 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.214D+00 0.684D+00 Coeff: 0.101D+00 0.214D+00 0.684D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=5.10D-04 DE=-6.90D-05 OVMax= 1.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 9.88D-01 6.45D-01 E= -4739.89710670940 Delta-E= -0.000001782842 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89710670940 IErMin= 4 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 5.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.127D+00 0.540D+00 0.335D+00 Coeff: -0.194D-02 0.127D+00 0.540D+00 0.335D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.62D-04 DE=-1.78D-06 OVMax= 5.31D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.00D+00 9.95D-01 7.68D-01 4.13D-01 E= -4739.89711183424 Delta-E= -0.000005124839 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89711183424 IErMin= 5 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 4.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.691D-01 0.309D+00 0.215D+00 0.413D+00 Coeff: -0.610D-02 0.691D-01 0.309D+00 0.215D+00 0.413D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.83D-05 DE=-5.12D-06 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.95D-01 7.68D-01 4.13D-01 6.99D-01 E= -4739.89711196013 Delta-E= -0.000000125892 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89711196013 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.304D-01 0.142D+00 0.103D+00 0.293D+00 0.436D+00 Coeff: -0.387D-02 0.304D-01 0.142D+00 0.103D+00 0.293D+00 0.436D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=1.77D-05 DE=-1.26D-07 OVMax= 3.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 9.95D-01 7.68D-01 4.15D-01 7.02D-01 CP: 6.41D-01 E= -4739.89711197873 Delta-E= -0.000000018601 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89711197873 IErMin= 7 ErrMin= 7.33D-07 ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.136D-01 0.650D-01 0.480D-01 0.156D+00 0.298D+00 Coeff-Com: 0.421D+00 Coeff: -0.204D-02 0.136D-01 0.650D-01 0.480D-01 0.156D+00 0.298D+00 Coeff: 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=6.25D-06 DE=-1.86D-08 OVMax= 2.65D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 9.95D-01 7.69D-01 4.15D-01 7.00D-01 CP: 7.08D-01 5.38D-01 E= -4739.89711198061 Delta-E= -0.000000001881 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89711198061 IErMin= 8 ErrMin= 5.44D-07 ErrMax= 5.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-03 0.403D-02 0.200D-01 0.149D-01 0.582D-01 0.141D+00 Coeff-Com: 0.360D+00 0.403D+00 Coeff: -0.752D-03 0.403D-02 0.200D-01 0.149D-01 0.582D-01 0.141D+00 Coeff: 0.360D+00 0.403D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.72D-06 DE=-1.88D-09 OVMax= 1.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 9.96D-01 7.69D-01 4.15D-01 7.05D-01 CP: 6.85D-01 6.77D-01 5.22D-01 E= -4739.89711198203 Delta-E= -0.000000001415 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89711198203 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 8.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.109D-02 0.574D-02 0.423D-02 0.210D-01 0.628D-01 Coeff-Com: 0.211D+00 0.307D+00 0.387D+00 Coeff: -0.263D-03 0.109D-02 0.574D-02 0.423D-02 0.210D-01 0.628D-01 Coeff: 0.211D+00 0.307D+00 0.387D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=1.05D-06 DE=-1.42D-09 OVMax= 3.21D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.77D-09 CP: 1.00D+00 9.96D-01 7.69D-01 4.15D-01 7.05D-01 CP: 6.91D-01 6.71D-01 5.90D-01 5.53D-01 E= -4739.89711198132 Delta-E= 0.000000000706 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89711198203 IErMin=10 ErrMin= 4.51D-08 ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-04 0.283D-03 0.160D-02 0.112D-02 0.744D-02 0.261D-01 Coeff-Com: 0.101D+00 0.164D+00 0.269D+00 0.429D+00 Coeff: -0.933D-04 0.283D-03 0.160D-02 0.112D-02 0.744D-02 0.261D-01 Coeff: 0.101D+00 0.164D+00 0.269D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=2.06D-07 DE= 7.06D-10 OVMax= 7.23D-07 SCF Done: E(RB97D) = -4739.89711198 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0031 KE= 4.725076551790D+03 PE=-4.487797117234D+04 EE= 1.853441877235D+04 Leave Link 502 at Wed May 11 21:31:42 2016, MaxMem= 2147483648 cpu: 8373.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 21:32:07 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 21:32:23 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 21:35:30 2016, MaxMem= 2147483648 cpu: 1332.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.11532435D-01-4.35739171D-01 1.11218381D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000179823 0.000076745 -0.000195777 2 15 -0.000161883 -0.000513262 0.000495185 3 14 0.000689968 -0.000722102 0.000582054 4 6 0.000565319 -0.000007626 0.001104639 5 6 -0.000098711 0.000103796 -0.000466686 6 6 -0.000351487 -0.000053145 -0.000118090 7 1 -0.000106773 -0.000039658 -0.000000024 8 6 0.000275982 -0.000008618 0.000120957 9 6 0.000005507 0.000049793 -0.000125825 10 1 0.000059810 0.000011877 -0.000023985 11 6 -0.000038964 -0.000061291 0.000028759 12 6 0.000363163 0.000024798 -0.000441343 13 1 0.000240678 -0.000290930 0.000150890 14 1 -0.000323515 0.000209774 0.000160838 15 1 -0.000084253 -0.000460684 -0.000699017 16 6 0.000147425 -0.000323604 -0.000179011 17 1 -0.000109475 0.000164054 -0.000137629 18 1 -0.000152726 -0.000046856 0.000095391 19 1 0.000171272 0.000121737 0.000071186 20 6 -0.000749841 -0.000020521 0.000203806 21 1 -0.000192656 -0.000010691 -0.000180922 22 1 -0.000002073 0.000192105 -0.000028522 23 1 -0.000003029 0.000053107 0.000287107 24 6 -0.000653906 0.000446301 0.000686363 25 6 -0.000526107 0.000447327 0.000444970 26 6 -0.000107641 -0.000149890 0.000161763 27 1 -0.000053312 -0.000006714 -0.000076239 28 6 -0.000047594 0.000039210 -0.000034280 29 6 0.000119759 0.000075535 0.000098062 30 1 0.000028392 0.000014047 0.000044277 31 6 0.000108217 -0.000029637 -0.000127221 32 6 -0.000052450 0.000517081 0.000646525 33 1 0.000284393 0.000182230 0.000021630 34 1 0.000050615 -0.000071458 -0.000135269 35 1 -0.000104047 0.000170210 0.000066868 36 6 0.000053320 0.000264609 -0.000289426 37 1 0.000187142 -0.000096609 0.000047880 38 1 -0.000075332 0.000077404 0.000201158 39 1 -0.000134400 -0.000120142 -0.000071772 40 6 -0.000210090 -0.000187218 -0.000076173 41 1 -0.000192709 0.000103575 -0.000107736 42 1 0.000048400 -0.000183351 0.000210693 43 1 0.000026636 -0.000214773 -0.000122665 44 6 0.000577110 -0.000156132 -0.000291992 45 6 0.000174116 0.000108142 0.000054918 46 6 -0.000093002 0.000144384 -0.000060876 47 1 -0.000053435 0.000001074 -0.000035092 48 6 0.000077045 -0.000078414 -0.000005282 49 6 0.000083873 0.000033015 0.000035292 50 1 0.000063353 -0.000015990 0.000060246 51 6 -0.000093065 0.000126216 -0.000005289 52 6 0.000641411 0.000364763 0.000525074 53 1 -0.000196137 0.000230750 0.000083411 54 1 0.000068734 -0.000027593 -0.000076572 55 1 0.000103402 -0.000364636 0.000066916 56 6 -0.000142195 -0.000326754 0.000073047 57 1 -0.000048863 0.000179575 0.000128504 58 1 0.000223115 0.000005842 0.000014414 59 1 -0.000093824 0.000034274 -0.000161923 60 6 -0.000315870 0.000076168 -0.000314570 61 1 0.000040165 -0.000215476 -0.000200911 62 1 0.000113947 0.000175066 0.000040118 63 1 -0.000164658 0.000002353 0.000152338 64 6 0.000693233 0.000162298 0.000070832 65 6 0.000225805 0.000081259 -0.000085773 66 6 0.000025863 -0.000059457 0.000140624 67 1 -0.000008474 -0.000053193 0.000062583 68 6 -0.000004212 0.000127845 -0.000002172 69 6 0.000064646 -0.000010822 -0.000238969 70 1 -0.000001568 0.000053624 -0.000067796 71 6 -0.000333363 -0.000171369 -0.000276365 72 6 -0.000188323 0.000137485 -0.000475724 73 1 -0.000427221 -0.000059179 -0.000117977 74 1 0.000119662 -0.000130573 0.000040029 75 1 -0.000012609 0.000171849 -0.000010931 76 6 -0.000309502 0.000239886 0.000110832 77 1 0.000083463 -0.000075413 0.000176925 78 1 -0.000077087 -0.000188783 -0.000090917 79 1 0.000122055 0.000080198 -0.000160396 80 6 0.000224500 0.000017660 0.000403402 81 1 0.000041125 0.000192597 0.000171314 82 1 0.000213862 0.000078043 0.000195924 83 1 -0.000029677 -0.000114713 -0.000065104 84 1 0.000041477 0.000152133 0.000127196 85 6 0.000187965 -0.000325540 0.000150012 86 6 -0.000036338 0.000002142 0.000032392 87 1 0.000080279 0.000074323 -0.000202346 88 1 -0.000203860 -0.000039365 -0.000055836 89 6 0.000132890 -0.000029243 0.000274226 90 6 -0.000206692 -0.000049680 -0.000003178 91 6 0.000268756 -0.000065625 -0.000422025 92 1 0.000060301 0.000030234 0.000086317 93 1 -0.000050777 -0.000049925 -0.000017457 94 6 0.000458766 -0.000009051 -0.000123261 95 6 0.000401345 0.000102459 -0.001214506 96 6 -0.000466844 -0.000116874 -0.000472072 97 6 0.000199045 0.000260187 0.000284514 98 15 0.000477765 -0.000408806 -0.000567367 99 1 0.000333790 -0.000095381 -0.000109849 100 1 -0.000062303 0.000080478 0.000069269 101 1 -0.000571393 -0.000367165 0.000218092 102 1 -0.000032103 -0.000136126 0.000308306 103 1 -0.000117318 0.000117534 -0.000150873 104 1 0.000175015 -0.000100850 0.000004154 105 14 -0.000602159 0.000034652 -0.001205945 106 6 0.000073541 -0.000181761 -0.000047853 107 15 -0.000175340 0.000339589 0.000019562 108 6 -0.000338315 -0.000033917 -0.000410916 109 6 0.000213125 -0.000093070 0.000478486 110 6 0.000341629 -0.000117148 -0.000572120 111 6 0.001020795 -0.000302047 -0.000525886 112 6 0.000041092 0.000054648 -0.000005255 113 6 -0.001292274 0.000920967 0.000894198 114 6 -0.000017114 0.000129151 0.000243388 115 6 -0.000249581 -0.000007283 0.000855565 116 6 -0.000037235 -0.000112291 -0.000050018 117 6 0.000013524 0.000086649 0.000111966 118 6 0.000131351 0.000077540 0.000080863 119 6 0.001647707 -0.000638664 -0.001002804 120 1 0.000054108 -0.000075482 -0.000033507 121 6 -0.000106664 -0.000034074 -0.000099551 122 1 -0.001769998 0.000019267 0.000228515 123 1 0.000078271 -0.000045403 0.000054650 124 1 -0.000120999 0.000172326 0.000050090 125 1 0.000018750 0.000115339 0.000057897 126 1 -0.000289276 0.000073167 0.000398407 127 1 -0.000447622 -0.000213942 0.000328072 128 1 0.000718617 0.000226071 -0.000058494 129 6 -0.000098130 -0.000305856 -0.000208405 130 6 -0.000113524 0.000290877 0.000012577 131 6 -0.000224754 0.000163595 0.000054090 132 6 0.000184603 -0.000213264 0.000088692 133 6 -0.000041985 0.000030456 0.000113005 134 6 0.000043568 0.000027617 -0.000658020 135 6 0.000191469 0.000131613 -0.000243303 136 6 0.000039272 0.000024744 0.000391735 137 6 0.000310524 0.000157719 -0.000147744 138 1 0.000037070 -0.000072261 0.000136871 139 6 -0.000153890 -0.000157231 -0.000163905 140 1 -0.000339547 -0.000088273 -0.000017091 141 1 0.000301230 0.000059888 -0.000127194 142 1 -0.000236053 0.000347310 0.000442475 143 1 -0.000109570 0.000046307 -0.000041915 144 1 -0.000330989 -0.000252427 0.000297394 145 1 0.000126497 -0.000019528 -0.000262200 146 1 -0.000446522 -0.000543590 -0.000023117 147 1 0.000077031 0.000012818 0.000137497 148 6 0.000137894 0.000046947 -0.000019278 149 1 0.000239289 -0.000115386 -0.000261174 150 1 -0.000146094 -0.000183503 0.000052971 151 1 0.000501344 0.000039729 -0.000293904 152 1 -0.000015458 0.000062171 -0.000086148 153 1 0.000094557 0.000124342 -0.000100381 154 1 -0.000222396 -0.000241146 -0.000031831 155 1 0.000032452 0.000566027 0.000338323 156 1 -0.000139295 -0.000111698 -0.000134802 157 1 0.000039584 -0.000173080 0.000174507 158 1 -0.000094537 0.000150834 0.000094817 159 6 -0.000222044 -0.000001840 0.000324324 160 6 0.000118423 0.000385641 0.000119392 161 1 0.000194000 0.000114004 0.000068532 162 1 0.000071800 -0.000171044 -0.000040749 163 1 -0.000101378 0.000091106 -0.000101210 164 1 -0.000239875 -0.000030310 0.000014348 165 1 0.000032471 -0.000023307 -0.000202583 166 1 0.000067013 -0.000092546 0.000142890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769998 RMS 0.000287471 Leave Link 716 at Wed May 11 21:35:51 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.005991291 RMS 0.000836356 Search for a local minimum. Step number 19 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83636D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 DE= 8.77D-04 DEPred=-8.06D-05 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.29D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00242 0.00318 0.00338 0.00431 Eigenvalues --- 0.00522 0.00530 0.00533 0.00544 0.00557 Eigenvalues --- 0.00563 0.00573 0.00577 0.00578 0.00579 Eigenvalues --- 0.00579 0.00580 0.00585 0.00586 0.00591 Eigenvalues --- 0.00597 0.00598 0.00599 0.00607 0.00612 Eigenvalues --- 0.00621 0.00639 0.00684 0.00726 0.00811 Eigenvalues --- 0.01032 0.01109 0.01145 0.01177 0.01213 Eigenvalues --- 0.01220 0.01252 0.01260 0.01263 0.01281 Eigenvalues --- 0.01304 0.01306 0.01309 0.01316 0.01319 Eigenvalues --- 0.01322 0.01334 0.01344 0.01352 0.01366 Eigenvalues --- 0.01389 0.01398 0.01410 0.01432 0.01458 Eigenvalues --- 0.01462 0.01464 0.01467 0.01468 0.01472 Eigenvalues --- 0.01480 0.01487 0.01527 0.01672 0.01698 Eigenvalues --- 0.01728 0.01746 0.01762 0.01786 0.01812 Eigenvalues --- 0.01828 0.01889 0.01910 0.01921 0.01937 Eigenvalues --- 0.01942 0.01949 0.01967 0.02012 0.02028 Eigenvalues --- 0.02029 0.02031 0.02031 0.02031 0.02032 Eigenvalues --- 0.02034 0.02034 0.02035 0.02036 0.02038 Eigenvalues --- 0.02041 0.02048 0.02049 0.02050 0.02054 Eigenvalues --- 0.02055 0.02059 0.02060 0.02063 0.02064 Eigenvalues --- 0.02066 0.02074 0.02077 0.02219 0.02757 Eigenvalues --- 0.03304 0.03355 0.04012 0.04971 0.05986 Eigenvalues --- 0.06606 0.06871 0.06908 0.06924 0.06943 Eigenvalues --- 0.06964 0.06991 0.07012 0.07026 0.07032 Eigenvalues --- 0.07049 0.07052 0.07063 0.07064 0.07066 Eigenvalues --- 0.07066 0.07066 0.07067 0.07070 0.07075 Eigenvalues --- 0.07077 0.07080 0.07087 0.07102 0.07106 Eigenvalues --- 0.07113 0.07115 0.07120 0.07128 0.07129 Eigenvalues --- 0.07137 0.07141 0.07152 0.07152 0.07153 Eigenvalues --- 0.07155 0.07156 0.07168 0.07171 0.07181 Eigenvalues --- 0.07187 0.07187 0.07194 0.07217 0.07223 Eigenvalues --- 0.07249 0.07262 0.07277 0.07362 0.07440 Eigenvalues --- 0.08032 0.08421 0.09393 0.09664 0.10926 Eigenvalues --- 0.10992 0.11917 0.12554 0.14223 0.14670 Eigenvalues --- 0.15452 0.15502 0.15825 0.15911 0.15948 Eigenvalues --- 0.15979 0.15991 0.15992 0.15995 0.15996 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16032 Eigenvalues --- 0.16049 0.16061 0.16141 0.16164 0.16336 Eigenvalues --- 0.17010 0.19497 0.20116 0.20904 0.20950 Eigenvalues --- 0.21206 0.21310 0.21655 0.21693 0.21785 Eigenvalues --- 0.22147 0.22377 0.22948 0.23367 0.23403 Eigenvalues --- 0.23430 0.23434 0.23444 0.23450 0.23459 Eigenvalues --- 0.23461 0.23471 0.23475 0.23476 0.23478 Eigenvalues --- 0.23480 0.23497 0.23519 0.23564 0.23851 Eigenvalues --- 0.24305 0.24670 0.24780 0.24890 0.24952 Eigenvalues --- 0.24971 0.24978 0.24980 0.24980 0.24981 Eigenvalues --- 0.24983 0.24985 0.24988 0.24988 0.24989 Eigenvalues --- 0.24990 0.24991 0.24991 0.24993 0.24994 Eigenvalues --- 0.24995 0.24996 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.28392 0.29406 Eigenvalues --- 0.30372 0.30535 0.30568 0.30596 0.30670 Eigenvalues --- 0.30725 0.30739 0.30786 0.30844 0.30878 Eigenvalues --- 0.30924 0.30933 0.30941 0.30944 0.30968 Eigenvalues --- 0.30980 0.31010 0.31032 0.31060 0.31085 Eigenvalues --- 0.31127 0.31240 0.31609 0.32078 0.33121 Eigenvalues --- 0.33283 0.33296 0.33311 0.33332 0.33335 Eigenvalues --- 0.33344 0.33350 0.33386 0.33429 0.33457 Eigenvalues --- 0.33492 0.33508 0.33512 0.33514 0.33560 Eigenvalues --- 0.33576 0.33584 0.33592 0.33598 0.33610 Eigenvalues --- 0.33618 0.33622 0.33628 0.33633 0.33644 Eigenvalues --- 0.33652 0.33653 0.33654 0.33657 0.33668 Eigenvalues --- 0.33675 0.33679 0.33703 0.33704 0.33710 Eigenvalues --- 0.33713 0.33715 0.33720 0.33725 0.33729 Eigenvalues --- 0.33736 0.33741 0.33742 0.33744 0.33747 Eigenvalues --- 0.33752 0.33759 0.33762 0.33771 0.33777 Eigenvalues --- 0.33786 0.33789 0.33796 0.33805 0.33815 Eigenvalues --- 0.33826 0.33836 0.33866 0.33921 0.33923 Eigenvalues --- 0.33949 0.33955 0.33981 0.34002 0.34074 Eigenvalues --- 0.34093 0.34114 0.34264 0.34384 0.34405 Eigenvalues --- 0.34444 0.34451 0.34461 0.34467 0.34472 Eigenvalues --- 0.34473 0.34473 0.34477 0.34481 0.34520 Eigenvalues --- 0.34530 0.34532 0.34539 0.34542 0.34593 Eigenvalues --- 0.34782 0.35361 0.36039 0.38100 0.38808 Eigenvalues --- 0.38913 0.39101 0.39251 0.39394 0.39426 Eigenvalues --- 0.39641 0.39738 0.39784 0.39921 0.39973 Eigenvalues --- 0.40312 0.40504 0.40961 0.42107 0.42369 Eigenvalues --- 0.42432 0.42500 0.42553 0.42621 0.42743 Eigenvalues --- 0.42927 0.43219 0.44000 0.44066 0.44119 Eigenvalues --- 0.44167 0.44238 0.44367 0.44401 0.44462 Eigenvalues --- 0.44546 0.44610 0.44646 0.44662 0.44687 Eigenvalues --- 0.44698 0.44719 0.45150 0.45231 0.45313 Eigenvalues --- 0.45344 0.45353 0.45427 0.45474 0.45501 Eigenvalues --- 0.47222 0.48663 0.53933 0.61416 0.84313 Eigenvalues --- 0.94045 1.33328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-9.62193492D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -8.77D-04 SmlDif= 1.00D-05 RMS Error= 0.1409352720D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.07609 0.92391 Iteration 1 RMS(Cart)= 0.05734656 RMS(Int)= 0.00033980 Iteration 2 RMS(Cart)= 0.00098780 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000478 ITry= 1 IFail=0 DXMaxC= 3.05D-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 4.60134 0.00141 0.00766 -0.00563 0.00204 4.60337 R2 3.52382 -0.00025 0.00294 -0.00243 0.00051 3.52432 R3 3.53011 0.00044 0.00305 -0.00250 0.00055 3.53066 R4 4.31331 0.00022 0.01169 -0.00952 0.00216 4.31546 R5 4.30458 0.00117 0.00537 -0.00457 0.00080 4.30538 R6 3.52007 0.00056 0.00298 -0.00199 0.00099 3.52105 R7 3.51529 0.00002 0.00281 -0.00226 0.00054 3.51583 R8 4.73442 0.00154 0.01658 -0.01348 0.00310 4.73752 R9 2.68579 -0.00059 -0.00043 0.00062 0.00018 2.68597 R10 2.67899 -0.00043 -0.00111 0.00130 0.00019 2.67918 R11 2.65063 -0.00012 -0.00005 0.00056 0.00051 2.65114 R12 2.85747 0.00027 -0.00115 0.00130 0.00015 2.85762 R13 2.06028 0.00010 0.00002 0.00029 0.00031 2.06059 R14 2.63555 0.00021 0.00013 0.00058 0.00071 2.63626 R15 2.64044 0.00008 -0.00020 0.00089 0.00070 2.64114 R16 2.85600 -0.00014 -0.00067 0.00078 0.00011 2.85611 R17 2.06015 0.00004 0.00003 0.00027 0.00030 2.06045 R18 2.64260 -0.00007 -0.00027 0.00085 0.00058 2.64318 R19 2.84097 -0.00098 -0.00135 0.00118 -0.00017 2.84080 R20 2.07223 0.00035 0.00035 0.00020 0.00055 2.07278 R21 2.06843 0.00039 0.00082 -0.00030 0.00053 2.06896 R22 2.06506 0.00083 0.00131 -0.00055 0.00076 2.06582 R23 2.07934 0.00024 0.00081 -0.00029 0.00053 2.07987 R24 2.07309 0.00018 0.00067 -0.00019 0.00048 2.07357 R25 2.07404 0.00022 0.00071 -0.00021 0.00050 2.07454 R26 2.06314 0.00016 0.00070 -0.00017 0.00053 2.06367 R27 2.06935 0.00018 0.00074 -0.00025 0.00049 2.06984 R28 2.07458 0.00013 0.00059 -0.00010 0.00049 2.07507 R29 2.66657 -0.00093 -0.00052 0.00059 0.00007 2.66664 R30 2.69393 -0.00024 -0.00124 0.00111 -0.00013 2.69379 R31 2.65283 0.00000 -0.00018 0.00082 0.00064 2.65348 R32 2.84983 -0.00073 -0.00063 0.00083 0.00020 2.85003 R33 2.06126 0.00005 0.00004 0.00026 0.00029 2.06155 R34 2.63189 0.00000 0.00026 0.00054 0.00081 2.63270 R35 2.64709 0.00006 -0.00024 0.00096 0.00071 2.64780 R36 2.85675 -0.00017 -0.00063 0.00074 0.00011 2.85686 R37 2.06107 0.00006 0.00006 0.00024 0.00030 2.06137 R38 2.64002 -0.00002 0.00013 0.00049 0.00062 2.64065 R39 2.86175 -0.00058 -0.00132 0.00114 -0.00017 2.86158 R40 2.05989 0.00017 0.00111 -0.00045 0.00067 2.06055 R41 2.07145 0.00010 0.00074 -0.00024 0.00050 2.07195 R42 2.07362 0.00015 0.00041 0.00013 0.00054 2.07415 R43 2.07775 0.00022 0.00077 -0.00026 0.00051 2.07826 R44 2.07642 0.00023 0.00075 -0.00023 0.00052 2.07694 R45 2.07229 0.00019 0.00064 -0.00017 0.00047 2.07276 R46 2.07333 0.00019 0.00045 0.00010 0.00055 2.07388 R47 2.07126 0.00023 0.00075 -0.00024 0.00051 2.07177 R48 2.07897 0.00008 0.00066 -0.00009 0.00058 2.07954 R49 2.66721 -0.00050 -0.00035 0.00069 0.00034 2.66755 R50 2.69545 -0.00027 -0.00106 0.00141 0.00036 2.69580 R51 2.65130 0.00001 -0.00007 0.00066 0.00059 2.65190 R52 2.84702 -0.00086 -0.00071 0.00094 0.00023 2.84725 R53 2.06242 0.00005 0.00000 0.00029 0.00029 2.06271 R54 2.63354 -0.00004 0.00007 0.00061 0.00067 2.63421 R55 2.64621 -0.00005 -0.00014 0.00077 0.00064 2.64685 R56 2.85724 -0.00012 -0.00068 0.00080 0.00012 2.85736 R57 2.06167 0.00007 0.00005 0.00025 0.00030 2.06197 R58 2.64192 -0.00003 -0.00012 0.00072 0.00059 2.64251 R59 2.86415 -0.00043 -0.00122 0.00108 -0.00014 2.86401 R60 2.07514 0.00030 0.00083 -0.00027 0.00056 2.07570 R61 2.07499 0.00010 0.00060 -0.00008 0.00052 2.07551 R62 2.06239 0.00031 0.00088 -0.00023 0.00065 2.06304 R63 2.07944 0.00022 0.00079 -0.00027 0.00053 2.07996 R64 2.07521 0.00022 0.00074 -0.00023 0.00051 2.07572 R65 2.07314 0.00019 0.00066 -0.00017 0.00049 2.07362 R66 2.07492 0.00026 0.00066 -0.00014 0.00053 2.07544 R67 2.07245 0.00020 0.00069 -0.00020 0.00049 2.07294 R68 2.07649 0.00021 0.00076 -0.00024 0.00052 2.07701 R69 2.69102 -0.00078 -0.00106 0.00100 -0.00007 2.69095 R70 2.68608 -0.00032 -0.00030 0.00063 0.00033 2.68641 R71 2.64741 -0.00012 -0.00028 0.00080 0.00052 2.64794 R72 2.86372 -0.00035 -0.00080 0.00073 -0.00006 2.86365 R73 2.06117 0.00007 0.00006 0.00025 0.00031 2.06147 R74 2.63988 0.00016 -0.00016 0.00087 0.00071 2.64059 R75 2.63953 0.00016 0.00016 0.00062 0.00078 2.64031 R76 2.85710 -0.00018 -0.00071 0.00082 0.00011 2.85721 R77 2.06149 0.00006 0.00002 0.00029 0.00031 2.06181 R78 2.64689 -0.00003 -0.00008 0.00066 0.00058 2.64747 R79 2.85470 -0.00049 -0.00139 0.00132 -0.00007 2.85463 R80 2.07505 0.00042 0.00083 -0.00021 0.00062 2.07567 R81 2.07369 0.00017 0.00067 -0.00021 0.00046 2.07415 R82 2.07462 0.00016 0.00064 -0.00018 0.00046 2.07509 R83 2.07404 0.00021 0.00069 -0.00020 0.00049 2.07453 R84 2.08038 0.00022 0.00078 -0.00026 0.00052 2.08090 R85 2.07402 0.00022 0.00072 -0.00022 0.00050 2.07452 R86 2.07246 0.00023 0.00013 0.00040 0.00053 2.07299 R87 2.06862 -0.00011 0.00081 -0.00033 0.00047 2.06910 R88 2.06644 0.00003 0.00093 -0.00038 0.00055 2.06699 R89 2.07368 0.00019 0.00067 -0.00019 0.00049 2.07417 R90 2.85705 -0.00017 -0.00079 0.00087 0.00008 2.85713 R91 2.07981 0.00023 0.00079 -0.00027 0.00053 2.08034 R92 2.07454 0.00022 0.00074 -0.00023 0.00051 2.07504 R93 2.63528 0.00024 0.00028 0.00052 0.00081 2.63609 R94 2.63950 0.00019 -0.00002 0.00081 0.00079 2.64029 R95 2.65259 -0.00031 -0.00032 0.00078 0.00045 2.65304 R96 2.06131 0.00007 0.00006 0.00026 0.00032 2.06163 R97 2.06124 0.00006 0.00002 0.00028 0.00030 2.06154 R98 2.64346 -0.00007 -0.00018 0.00076 0.00058 2.64404 R99 2.68757 -0.00105 -0.00049 0.00034 -0.00015 2.68742 R100 2.85856 -0.00083 -0.00126 0.00128 0.00002 2.85858 R101 2.70074 -0.00079 -0.00155 0.00152 -0.00003 2.70071 R102 2.86549 -0.00033 -0.00128 0.00120 -0.00009 2.86540 R103 3.50903 -0.00038 0.00190 -0.00200 -0.00010 3.50892 R104 2.07507 0.00036 0.00068 -0.00004 0.00064 2.07571 R105 2.07334 0.00010 0.00058 -0.00013 0.00045 2.07379 R106 2.06817 0.00045 0.00143 -0.00073 0.00070 2.06887 R107 2.07411 0.00030 0.00072 -0.00014 0.00058 2.07469 R108 2.07249 0.00021 0.00072 -0.00022 0.00050 2.07300 R109 2.07691 0.00019 0.00083 -0.00032 0.00051 2.07742 R110 4.33597 0.00154 0.00053 -0.00069 -0.00016 4.33580 R111 3.50248 0.00354 0.00329 -0.00154 0.00174 3.50422 R112 4.37176 0.00278 0.00915 -0.00781 0.00135 4.37310 R113 2.69155 0.00018 -0.00087 0.00116 0.00029 2.69184 R114 2.68275 0.00212 -0.00003 0.00109 0.00106 2.68381 R115 3.50611 -0.00081 0.00181 -0.00213 -0.00032 3.50579 R116 3.55305 -0.00076 0.00183 -0.00251 -0.00069 3.55237 R117 2.64136 -0.00008 -0.00002 0.00061 0.00060 2.64196 R118 2.85337 -0.00316 -0.00111 0.00087 -0.00024 2.85313 R119 2.65126 -0.00007 -0.00011 0.00069 0.00058 2.65184 R120 2.85210 0.00032 -0.00102 0.00112 0.00010 2.85220 R121 2.69499 -0.00102 -0.00096 0.00041 -0.00054 2.69445 R122 2.68654 -0.00114 -0.00080 0.00076 -0.00004 2.68650 R123 2.68765 -0.00077 -0.00045 0.00031 -0.00014 2.68751 R124 2.69460 -0.00050 -0.00076 0.00067 -0.00010 2.69450 R125 2.06140 0.00007 0.00001 0.00029 0.00030 2.06170 R126 2.64310 -0.00074 -0.00017 0.00073 0.00055 2.64365 R127 2.06870 -0.00152 0.00074 -0.00037 0.00037 2.06908 R128 2.07233 0.00001 0.00067 -0.00023 0.00044 2.07277 R129 2.07257 0.00001 0.00079 -0.00026 0.00054 2.07310 R130 2.63645 -0.00072 -0.00006 0.00060 0.00054 2.63700 R131 2.06117 0.00008 0.00001 0.00030 0.00031 2.06147 R132 2.07261 -0.00019 0.00014 0.00014 0.00028 2.07289 R133 2.07170 0.00045 0.00079 -0.00019 0.00060 2.07230 R134 2.06445 0.00072 0.00103 -0.00037 0.00066 2.06511 R135 2.64156 -0.00015 -0.00022 0.00077 0.00055 2.64211 R136 2.85992 -0.00031 -0.00131 0.00118 -0.00013 2.85980 R137 2.65190 -0.00030 -0.00035 0.00092 0.00058 2.65248 R138 2.85938 -0.00028 -0.00108 0.00118 0.00010 2.85948 R139 2.65219 -0.00024 -0.00046 0.00095 0.00049 2.65268 R140 2.85255 -0.00076 -0.00112 0.00135 0.00022 2.85278 R141 2.64520 -0.00035 -0.00021 0.00079 0.00057 2.64578 R142 2.85395 -0.00012 -0.00118 0.00121 0.00003 2.85398 R143 2.85687 -0.00010 -0.00070 0.00081 0.00012 2.85699 R144 2.05924 0.00007 0.00006 0.00026 0.00031 2.05955 R145 2.63600 0.00043 0.00018 0.00071 0.00089 2.63688 R146 2.07196 0.00029 0.00037 0.00041 0.00079 2.07275 R147 2.06839 0.00028 0.00074 -0.00022 0.00052 2.06891 R148 2.07220 0.00054 0.00143 -0.00072 0.00071 2.07291 R149 2.63457 0.00046 0.00029 0.00065 0.00093 2.63550 R150 2.06033 0.00007 0.00007 0.00024 0.00032 2.06065 R151 2.06918 0.00001 0.00106 -0.00043 0.00063 2.06981 R152 2.07274 0.00022 0.00052 -0.00005 0.00047 2.07321 R153 2.06610 0.00065 0.00164 -0.00099 0.00065 2.06675 R154 2.05996 0.00010 0.00009 0.00024 0.00033 2.06029 R155 2.63418 0.00023 0.00000 0.00084 0.00085 2.63502 R156 2.06348 -0.00032 0.00150 -0.00069 0.00080 2.06429 R157 2.07203 0.00020 0.00074 -0.00025 0.00049 2.07252 R158 2.07085 0.00053 0.00083 -0.00014 0.00070 2.07155 R159 2.63513 0.00023 0.00020 0.00075 0.00096 2.63608 R160 2.06022 0.00007 0.00003 0.00028 0.00031 2.06053 R161 2.06914 0.00016 0.00035 0.00037 0.00072 2.06985 R162 2.07133 0.00024 0.00085 -0.00032 0.00053 2.07186 R163 2.07185 0.00056 0.00154 -0.00088 0.00066 2.07251 R164 2.07645 0.00022 0.00073 -0.00022 0.00051 2.07697 R165 2.07854 0.00025 0.00079 -0.00026 0.00053 2.07907 R166 2.07267 0.00020 0.00063 -0.00016 0.00047 2.07314 R167 2.85394 -0.00022 -0.00065 0.00077 0.00012 2.85406 R168 2.85525 -0.00023 -0.00072 0.00081 0.00009 2.85534 R169 2.08026 0.00023 0.00072 -0.00022 0.00050 2.08076 R170 2.07405 0.00019 0.00070 -0.00021 0.00049 2.07455 R171 2.07297 0.00016 0.00063 -0.00016 0.00048 2.07344 R172 2.07925 0.00024 0.00078 -0.00025 0.00052 2.07978 R173 2.07448 0.00020 0.00072 -0.00022 0.00050 2.07497 R174 2.07282 0.00018 0.00063 -0.00015 0.00047 2.07330 A1 2.38861 -0.00037 0.00710 -0.00433 0.00276 2.39137 A2 1.64944 0.00239 0.00006 0.00108 0.00116 1.65060 A3 1.56280 0.00000 0.00567 -0.00238 0.00327 1.56607 A4 1.80605 -0.00237 -0.00469 0.00123 -0.00347 1.80257 A5 1.77330 0.00064 -0.00400 0.00333 -0.00063 1.77267 A6 2.40936 0.00002 -0.00008 -0.00151 -0.00158 2.40778 A7 2.47222 0.00258 -0.00053 -0.00003 -0.00056 2.47166 A8 1.69357 0.00047 -0.00008 -0.00112 -0.00120 1.69236 A9 1.84196 -0.00182 -0.00221 -0.00057 -0.00278 1.83919 A10 2.01076 -0.00163 -0.00381 0.00417 0.00037 2.01113 A11 1.42469 0.00047 -0.00303 0.00364 0.00059 1.42528 A12 2.12456 0.00184 0.00050 -0.00091 -0.00040 2.12415 A13 2.08265 -0.00349 -0.00129 -0.00090 -0.00215 2.08050 A14 2.11806 0.00324 0.00047 0.00113 0.00164 2.11970 A15 2.08142 0.00023 0.00007 0.00018 0.00027 2.08169 A16 2.07239 0.00031 0.00001 0.00019 0.00019 2.07258 A17 2.17061 -0.00115 -0.00070 -0.00025 -0.00095 2.16965 A18 2.04012 0.00083 0.00067 0.00007 0.00075 2.04087 A19 2.06238 0.00019 -0.00009 0.00018 0.00009 2.06247 A20 2.14187 -0.00048 -0.00057 0.00010 -0.00047 2.14139 A21 2.07884 0.00028 0.00066 -0.00027 0.00038 2.07922 A22 2.05279 0.00011 0.00073 -0.00042 0.00032 2.05311 A23 2.11588 -0.00001 -0.00035 0.00022 -0.00013 2.11575 A24 2.11423 -0.00010 -0.00044 0.00022 -0.00023 2.11400 A25 2.08487 0.00005 0.00086 -0.00064 0.00022 2.08509 A26 2.13203 0.00000 -0.00098 0.00077 -0.00021 2.13183 A27 2.06627 -0.00005 0.00012 -0.00014 -0.00002 2.06626 A28 2.08584 -0.00017 0.00073 -0.00081 -0.00009 2.08575 A29 2.13172 0.00039 -0.00166 0.00146 -0.00020 2.13152 A30 2.06562 -0.00021 0.00093 -0.00064 0.00029 2.06591 A31 1.94444 -0.00006 0.00063 -0.00059 0.00005 1.94448 A32 1.92074 -0.00015 -0.00056 0.00039 -0.00017 1.92057 A33 1.95445 0.00016 -0.00101 0.00101 0.00000 1.95445 A34 1.89312 0.00010 0.00082 -0.00051 0.00031 1.89343 A35 1.87337 -0.00007 0.00045 -0.00038 0.00008 1.87345 A36 1.87508 0.00002 -0.00029 0.00004 -0.00025 1.87483 A37 1.93247 0.00008 0.00035 -0.00014 0.00022 1.93268 A38 1.94083 -0.00002 0.00017 -0.00013 0.00004 1.94087 A39 1.94006 -0.00003 0.00021 -0.00017 0.00004 1.94011 A40 1.87840 -0.00004 -0.00045 0.00029 -0.00016 1.87824 A41 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D378 2.24897 0.00000 0.00240 -0.00183 0.00056 2.24954 D379 -1.95636 0.00003 0.00261 -0.00199 0.00062 -1.95573 D380 0.14169 0.00002 0.00237 -0.00180 0.00058 0.14226 D381 -0.02836 -0.00010 -0.00014 -0.00065 -0.00079 -0.02915 D382 3.08066 -0.00010 -0.00290 0.00130 -0.00159 3.07907 D383 -3.13469 0.00005 0.00093 -0.00059 0.00033 -3.13435 D384 -0.02566 0.00005 -0.00183 0.00136 -0.00047 -0.02613 D385 -0.00587 0.00000 0.00156 -0.00101 0.00055 -0.00532 D386 -3.11475 0.00000 0.00434 -0.00298 0.00136 -3.11339 D387 -3.12247 0.00022 -0.00022 0.00049 0.00027 -3.12220 D388 0.05183 0.00022 0.00256 -0.00148 0.00108 0.05291 D389 -0.00825 0.00008 0.00141 -0.00100 0.00041 -0.00784 D390 -3.12939 0.00000 0.00340 -0.00201 0.00139 -3.12800 D391 -3.12505 0.00032 0.00075 -0.00117 -0.00042 -3.12547 D392 0.03699 0.00023 0.00274 -0.00218 0.00056 0.03755 D393 -0.02829 -0.00016 0.00047 0.00002 0.00049 -0.02781 D394 3.09293 -0.00008 -0.00152 0.00102 -0.00049 3.09243 D395 -3.13580 -0.00008 -0.00065 0.00057 -0.00009 -3.13589 D396 -0.01458 0.00000 -0.00264 0.00157 -0.00107 -0.01565 D397 -1.43755 0.00000 0.00306 -0.00238 0.00067 -1.43688 D398 0.64178 0.00000 0.00294 -0.00229 0.00065 0.64243 D399 2.75965 0.00000 0.00313 -0.00245 0.00068 2.76033 D400 1.67022 0.00001 0.00022 -0.00036 -0.00015 1.67007 D401 -2.53363 0.00001 0.00009 -0.00027 -0.00017 -2.53380 D402 -0.41576 0.00000 0.00029 -0.00043 -0.00014 -0.41591 D403 1.74089 0.00004 0.00062 -0.00098 -0.00036 1.74053 D404 -2.46296 0.00005 0.00055 -0.00093 -0.00038 -2.46334 D405 -0.34944 0.00005 0.00083 -0.00115 -0.00032 -0.34975 D406 -1.37947 -0.00005 0.00267 -0.00202 0.00065 -1.37882 D407 0.69986 -0.00004 0.00260 -0.00197 0.00063 0.70050 D408 2.81339 -0.00004 0.00289 -0.00219 0.00069 2.81408 Item Value Threshold Converged? Maximum Force 0.005991 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.305488 0.001800 NO RMS Displacement 0.057575 0.001200 NO Predicted change in Energy=-8.925744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 21:36:20 2016, MaxMem= 2147483648 cpu: 79.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.31D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.521936 0.168688 1.694680 2 15 0 3.392115 0.752585 1.252764 3 14 0 1.669236 -0.733054 1.129247 4 6 0 -1.200020 1.734251 2.447944 5 6 0 -2.519403 1.734580 2.976600 6 6 0 -3.044468 2.934325 3.479707 7 1 0 -4.061696 2.926444 3.872377 8 6 0 -2.325735 4.129979 3.479763 9 6 0 -1.028523 4.106593 2.960079 10 1 0 -0.439291 5.023916 2.947124 11 6 0 -0.453994 2.939856 2.445264 12 6 0 -3.419782 0.520511 3.022082 13 1 0 -3.144303 -0.151737 3.843857 14 1 0 -4.460639 0.830319 3.161097 15 1 0 -3.371760 -0.059437 2.096661 16 6 0 -2.939874 5.413251 3.989994 17 1 0 -3.363395 5.999393 3.160275 18 1 0 -3.750736 5.210003 4.700789 19 1 0 -2.189007 6.042186 4.485776 20 6 0 0.947610 3.011478 1.906522 21 1 0 0.997995 2.585731 0.902147 22 1 0 1.306321 4.045453 1.862637 23 1 0 1.639304 2.435702 2.535663 24 6 0 -0.884575 -1.124529 2.993445 25 6 0 -1.730294 -2.236476 2.794440 26 6 0 -1.857809 -3.188810 3.818385 27 1 0 -2.510022 -4.046963 3.650120 28 6 0 -1.181346 -3.074599 5.030927 29 6 0 -0.347653 -1.963064 5.211712 30 1 0 0.198108 -1.852108 6.149656 31 6 0 -0.177397 -0.989594 4.223781 32 6 0 -2.543847 -2.467190 1.545647 33 1 0 -2.184181 -1.887509 0.695014 34 1 0 -2.525753 -3.527292 1.266342 35 1 0 -3.592194 -2.185901 1.708616 36 6 0 -1.322082 -4.118133 6.115694 37 1 0 -0.366329 -4.633171 6.291084 38 1 0 -1.621744 -3.659035 7.068264 39 1 0 -2.071106 -4.872430 5.845322 40 6 0 0.765275 0.160070 4.511339 41 1 0 0.236353 1.121520 4.527192 42 1 0 1.253656 0.016918 5.482390 43 1 0 1.553015 0.239653 3.747066 44 6 0 3.932470 2.418612 0.617065 45 6 0 3.331459 3.150142 -0.429972 46 6 0 3.793941 4.440561 -0.730378 47 1 0 3.316299 4.989176 -1.544219 48 6 0 4.852382 5.030620 -0.041418 49 6 0 5.459951 4.285318 0.977018 50 1 0 6.298860 4.717043 1.525148 51 6 0 5.021978 3.004428 1.327599 52 6 0 2.237941 2.600256 -1.308605 53 1 0 1.376519 3.281398 -1.331133 54 1 0 2.599586 2.488888 -2.339675 55 1 0 1.884201 1.622788 -0.975040 56 6 0 5.322512 6.430886 -0.364721 57 1 0 4.950077 7.152470 0.378302 58 1 0 6.419149 6.493022 -0.356636 59 1 0 4.963779 6.751906 -1.350803 60 6 0 5.743269 2.290552 2.453242 61 1 0 6.221480 1.365592 2.103997 62 1 0 6.515157 2.939794 2.884494 63 1 0 5.041927 1.999148 3.247748 64 6 0 4.742898 -0.426647 0.756535 65 6 0 5.163147 -1.402577 1.704533 66 6 0 6.142854 -2.336777 1.342755 67 1 0 6.448722 -3.082939 2.077408 68 6 0 6.748927 -2.331572 0.083704 69 6 0 6.361247 -1.338134 -0.819032 70 1 0 6.832415 -1.300194 -1.802382 71 6 0 5.374393 -0.390825 -0.516587 72 6 0 4.607177 -1.471884 3.112536 73 1 0 3.565366 -1.819871 3.115775 74 1 0 5.206245 -2.157621 3.725388 75 1 0 4.605624 -0.478488 3.580467 76 6 0 7.774011 -3.376136 -0.295955 77 1 0 8.328286 -3.727285 0.584175 78 1 0 7.290097 -4.254234 -0.751295 79 1 0 8.492971 -2.981243 -1.025541 80 6 0 5.034170 0.627324 -1.579388 81 1 0 5.415341 1.621436 -1.315159 82 1 0 5.468307 0.330115 -2.539615 83 1 0 3.952053 0.717097 -1.711200 84 1 0 -5.204658 6.315518 -3.440793 85 6 0 -5.318050 5.425903 -4.073611 86 6 0 -4.744342 4.200073 -3.399720 87 1 0 -4.804563 5.628646 -5.026048 88 1 0 -6.384409 5.292394 -4.299001 89 6 0 -3.759807 4.305895 -2.417173 90 6 0 -5.169386 2.916009 -3.749904 91 6 0 -3.194501 3.189128 -1.781348 92 1 0 -3.426802 5.298634 -2.110926 93 1 0 -5.944411 2.799490 -4.508761 94 6 0 -4.628114 1.765674 -3.165586 95 6 0 -3.620483 1.886001 -2.159268 96 6 0 -2.178634 3.482949 -0.699713 97 6 0 -5.163430 0.427794 -3.637487 98 15 0 -2.983164 0.254883 -1.541899 99 1 0 -1.151087 3.307901 -1.046170 100 1 0 -2.254194 4.531103 -0.383551 101 1 0 -2.312600 2.858120 0.189234 102 1 0 -5.718537 -0.088864 -2.843600 103 1 0 -5.833947 0.566394 -4.494558 104 1 0 -4.344690 -0.243205 -3.934021 105 14 0 -0.942611 0.508544 -0.524005 106 6 0 -4.389969 -0.491817 -0.592178 107 15 0 0.504688 -1.223033 -1.036104 108 6 0 -4.654183 -1.876145 -0.799344 109 6 0 -5.255283 0.247621 0.257214 110 6 0 1.667779 -0.898055 -2.444409 111 6 0 -0.071024 -2.984219 -1.353193 112 6 0 -5.735053 -2.480252 -0.150220 113 6 0 -3.791870 -2.736727 -1.691164 114 6 0 -6.327446 -0.407470 0.882159 115 6 0 -5.080703 1.719415 0.542507 116 6 0 2.815829 -1.740276 -2.519675 117 6 0 1.479099 0.102772 -3.436272 118 6 0 0.041183 -4.026734 -0.392397 119 6 0 -0.642190 -3.287765 -2.623914 120 1 0 -5.916503 -3.542645 -0.319581 121 6 0 -6.584908 -1.767061 0.701948 122 1 0 -2.784885 -2.857981 -1.278727 123 1 0 -4.226691 -3.737321 -1.804548 124 1 0 -3.669707 -2.286477 -2.684061 125 1 0 -6.977519 0.171828 1.539312 126 1 0 -5.402652 2.336045 -0.305644 127 1 0 -5.667228 2.008944 1.422693 128 1 0 -4.033783 1.965454 0.736567 129 6 0 3.725224 -1.566731 -3.567386 130 6 0 3.125852 -2.829594 -1.515949 131 6 0 2.449097 0.251514 -4.439845 132 6 0 0.277529 1.018542 -3.521638 133 6 0 -0.442971 -5.305772 -0.708849 134 6 0 0.697247 -3.874772 0.958697 135 6 0 -1.069860 -4.593211 -2.894368 136 6 0 -0.877594 -2.260339 -3.705518 137 6 0 -7.733470 -2.453963 1.405275 138 1 0 4.597897 -2.218387 -3.607362 139 6 0 3.574239 -0.567639 -4.529728 140 1 0 2.406548 -3.654921 -1.583171 141 1 0 4.133061 -3.223701 -1.685774 142 1 0 3.101284 -2.448239 -0.487729 143 1 0 2.299409 1.027720 -5.190962 144 1 0 0.296757 1.791304 -2.745655 145 1 0 0.257691 1.521887 -4.496250 146 1 0 -0.666644 0.478404 -3.407989 147 1 0 -0.359195 -6.089631 0.044283 148 6 0 -0.997404 -5.617152 -1.949809 149 1 0 0.246879 -3.084321 1.563375 150 1 0 0.616273 -4.809005 1.527440 151 1 0 1.760077 -3.625872 0.858054 152 1 0 -1.502859 -4.801710 -3.873134 153 1 0 0.059837 -1.899773 -4.142480 154 1 0 -1.487623 -2.690895 -4.508346 155 1 0 -1.421158 -1.399101 -3.298559 156 1 0 -8.352505 -3.017783 0.693315 157 1 0 -7.365335 -3.171907 2.153252 158 1 0 -8.374838 -1.728256 1.920579 159 6 0 4.617038 -0.356710 -5.601688 160 6 0 -1.525775 -6.999743 -2.253659 161 1 0 5.448813 0.252969 -5.215884 162 1 0 5.040035 -1.312198 -5.938275 163 1 0 4.197412 0.166444 -6.470084 164 1 0 -2.621254 -7.029462 -2.152168 165 1 0 -1.285574 -7.298409 -3.282623 166 1 0 -1.106320 -7.745240 -1.566630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0305014 0.0220082 0.0205829 Leave Link 202 at Wed May 11 21:36:33 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16875.3223265564 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= 166 NActive= 166 NUniq= 166 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= -0.4569571651 Hartrees. Nuclear repulsion after empirical dispersion term = 16874.8653693913 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 21:36:53 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.32D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.81D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2813140617 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1885 1899 1902 1903 1908 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 21:53:09 2016, MaxMem= 2147483648 cpu: 7634.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 21:53:29 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004138 0.002086 -0.000018 Ang= -0.53 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19734303006 Leave Link 401 at Wed May 11 21:54:59 2016, MaxMem= 2147483648 cpu: 576.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.88502812648 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.88502812648 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-03 BMatP= 7.62D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.417 Goal= None Shift= 0.000 GapD= 0.417 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.21D-05 MaxDP=6.92D-03 OVMax= 1.78D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 7.21D-05 CP: 1.00D+00 E= -4739.89708150677 Delta-E= -0.012053380295 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89708150677 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 7.62D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.880D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.879D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.38D-03 DE=-1.21D-02 OVMax= 5.72D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 9.83D-01 E= -4739.89678213493 Delta-E= 0.000299371844 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89708150677 IErMin= 2 ErrMin= 1.29D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 7.23D-05 IDIUse=3 WtCom= 3.77D-01 WtEn= 6.23D-01 Coeff-Com: -0.124D-02 0.689D+00 0.313D+00 Coeff-En: 0.000D+00 0.772D+00 0.228D+00 Coeff: -0.468D-03 0.741D+00 0.260D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.38D-03 DE= 2.99D-04 OVMax= 3.63D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 9.93D-01 4.70D-01 E= -4739.89715383370 Delta-E= -0.000371698770 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89715383370 IErMin= 4 ErrMin= 4.66D-05 ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 7.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.401D+00 0.142D+00 0.458D+00 Coeff: -0.136D-02 0.401D+00 0.142D+00 0.458D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.21D-04 DE=-3.72D-04 OVMax= 7.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89771047977 Delta-E= -0.000556646068 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89771047977 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.21D-04 DE=-5.57D-04 OVMax= 1.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 1.00D+00 E= -4739.89769496490 Delta-E= 0.000015514870 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89771047977 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D+00 0.391D+00 Coeff: 0.609D+00 0.391D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=9.54D-04 DE= 1.55D-05 OVMax= 2.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 9.76D-01 E= -4739.89770767701 Delta-E= -0.000012712109 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4739.89771047977 IErMin= 1 ErrMin= 3.37D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-01 0.429D+00 0.518D+00 Coeff: 0.533D-01 0.429D+00 0.518D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=7.32D-04 DE=-1.27D-05 OVMax= 1.46D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.00D+00 4.60D-01 E= -4739.89773057841 Delta-E= -0.000022901400 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89773057841 IErMin= 4 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.278D+00 0.376D+00 0.352D+00 Coeff: -0.551D-02 0.278D+00 0.376D+00 0.352D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=1.44D-04 DE=-2.29D-05 OVMax= 4.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.00D+00 5.48D-01 5.05D-01 E= -4739.89773284608 Delta-E= -0.000002267672 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89773284608 IErMin= 5 ErrMin= 6.44D-06 ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-02 0.166D+00 0.229D+00 0.246D+00 0.366D+00 Coeff: -0.669D-02 0.166D+00 0.229D+00 0.246D+00 0.366D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=3.35D-05 DE=-2.27D-06 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.00D+00 5.45D-01 5.15D-01 6.25D-01 E= -4739.89773296942 Delta-E= -0.000000123342 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89773296942 IErMin= 6 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.763D-01 0.107D+00 0.123D+00 0.284D+00 0.414D+00 Coeff: -0.392D-02 0.763D-01 0.107D+00 0.123D+00 0.284D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.52D-05 DE=-1.23D-07 OVMax= 5.29D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.01D+00 5.43D-01 5.00D-01 6.65D-01 CP: 6.15D-01 E= -4739.89773299148 Delta-E= -0.000000022061 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89773299148 IErMin= 7 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.326D-01 0.460D-01 0.547D-01 0.154D+00 0.301D+00 Coeff-Com: 0.414D+00 Coeff: -0.190D-02 0.326D-01 0.460D-01 0.547D-01 0.154D+00 0.301D+00 Coeff: 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=4.84D-06 DE=-2.21D-08 OVMax= 2.02D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.01D+00 5.45D-01 5.03D-01 6.51D-01 CP: 6.59D-01 6.10D-01 E= -4739.89773299566 Delta-E= -0.000000004180 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89773299566 IErMin= 8 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-03 0.100D-01 0.143D-01 0.176D-01 0.606D-01 0.148D+00 Coeff-Com: 0.332D+00 0.418D+00 Coeff: -0.712D-03 0.100D-01 0.143D-01 0.176D-01 0.606D-01 0.148D+00 Coeff: 0.332D+00 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.78D-06 DE=-4.18D-09 OVMax= 1.06D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.01D+00 5.44D-01 5.01D-01 6.59D-01 CP: 6.51D-01 7.02D-01 5.36D-01 E= -4739.89773299433 Delta-E= 0.000000001332 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89773299566 IErMin= 9 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 7.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.325D-02 0.469D-02 0.581D-02 0.236D-01 0.681D-01 Coeff-Com: 0.190D+00 0.315D+00 0.390D+00 Coeff: -0.286D-03 0.325D-02 0.469D-02 0.581D-02 0.236D-01 0.681D-01 Coeff: 0.190D+00 0.315D+00 0.390D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=1.22D-06 DE= 1.33D-09 OVMax= 4.08D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.76D-09 CP: 1.00D+00 1.01D+00 5.44D-01 5.03D-01 6.57D-01 CP: 6.53D-01 6.87D-01 6.44D-01 5.52D-01 E= -4739.89773299431 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4739.89773299566 IErMin=10 ErrMin= 4.63D-08 ErrMax= 4.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.942D-03 0.138D-02 0.177D-02 0.897D-02 0.299D-01 Coeff-Com: 0.948D-01 0.174D+00 0.283D+00 0.405D+00 Coeff: -0.104D-03 0.942D-03 0.138D-02 0.177D-02 0.897D-02 0.299D-01 Coeff: 0.948D-01 0.174D+00 0.283D+00 0.405D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=4.17D-07 DE= 2.55D-11 OVMax= 1.28D-06 SCF Done: E(RB97D) = -4739.89773299 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0032 KE= 4.725009676148D+03 PE=-4.487049767720D+04 EE= 1.853072489867D+04 Leave Link 502 at Wed May 11 22:13:38 2016, MaxMem= 2147483648 cpu: 8647.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 22:13:57 2016, MaxMem= 2147483648 cpu: 29.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 22:14:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 22:17:14 2016, MaxMem= 2147483648 cpu: 1333.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.46699650D-01-4.19549914D-01 4.20876099D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000311499 0.000184903 -0.000193404 2 15 0.000178615 -0.000271054 0.000227088 3 14 -0.000218789 -0.000019851 -0.000627093 4 6 0.000413578 0.000111041 0.000878110 5 6 -0.000006622 0.000082490 0.000130167 6 6 0.000012333 -0.000013423 -0.000078809 7 1 0.000034718 -0.000026513 -0.000028555 8 6 0.000171318 -0.000212755 -0.000050083 9 6 -0.000074198 -0.000110486 -0.000052015 10 1 -0.000013960 -0.000063171 -0.000007791 11 6 -0.000201054 0.000031898 0.000149572 12 6 0.000358594 0.000194790 0.000258225 13 1 -0.000002804 0.000066360 0.000013492 14 1 0.000080463 0.000013061 0.000091424 15 1 -0.000013681 0.000336892 0.000250765 16 6 0.000097391 -0.000190043 -0.000105516 17 1 -0.000031342 0.000049363 -0.000040702 18 1 -0.000034715 -0.000024330 0.000013401 19 1 0.000053969 0.000024507 0.000012534 20 6 -0.000323555 -0.000125991 0.000049709 21 1 -0.000005833 -0.000033275 -0.000173024 22 1 -0.000020171 0.000053548 0.000006014 23 1 -0.000002481 -0.000003322 0.000102884 24 6 -0.000053954 -0.000156929 0.000262293 25 6 0.000150836 -0.000167892 0.000177283 26 6 0.000067779 0.000010963 0.000041260 27 1 0.000015682 0.000057666 -0.000014327 28 6 0.000009874 0.000197837 -0.000142393 29 6 -0.000014834 0.000008000 -0.000102669 30 1 -0.000019957 0.000014540 -0.000051596 31 6 0.000039521 -0.000149333 -0.000053454 32 6 0.000279439 -0.000144207 0.000110844 33 1 0.000235919 -0.000065246 -0.000314222 34 1 0.000020100 -0.000146756 0.000001106 35 1 0.000094662 -0.000304678 -0.000032663 36 6 0.000026335 0.000160954 -0.000165922 37 1 0.000051855 -0.000018831 0.000011077 38 1 -0.000031722 0.000019227 0.000052333 39 1 -0.000032800 -0.000007252 -0.000033509 40 6 -0.000384720 -0.000113421 -0.000064171 41 1 -0.000234351 0.000126862 -0.000175601 42 1 -0.000032733 -0.000053060 0.000074336 43 1 -0.000125414 0.000067504 0.000514763 44 6 0.000130321 0.000428235 0.000094310 45 6 -0.000057604 0.000373652 0.000308026 46 6 -0.000020696 -0.000035056 0.000050434 47 1 0.000018180 -0.000041722 0.000043253 48 6 -0.000021541 -0.000243795 0.000042066 49 6 -0.000043707 -0.000046284 -0.000077196 50 1 -0.000027475 -0.000042079 -0.000025062 51 6 -0.000299064 0.000130108 -0.000143577 52 6 -0.000081201 0.000484916 0.000395448 53 1 -0.000037663 0.000147255 0.000067316 54 1 -0.000065516 -0.000010929 0.000052017 55 1 0.000003062 0.000010023 -0.000072627 56 6 -0.000087158 -0.000214815 0.000051928 57 1 -0.000010275 0.000047114 0.000032251 58 1 0.000057843 -0.000008738 0.000006760 59 1 -0.000034483 -0.000006611 -0.000034926 60 6 -0.000262436 -0.000033227 -0.000134671 61 1 -0.000021933 -0.000159750 -0.000176095 62 1 0.000032632 0.000061611 -0.000040511 63 1 -0.000049602 0.000018471 0.000021903 64 6 0.000456419 0.000053344 0.000128776 65 6 0.000265988 -0.000025047 -0.000246579 66 6 -0.000041990 0.000091348 -0.000041716 67 1 -0.000028934 0.000034977 -0.000008874 68 6 -0.000150995 0.000188657 0.000066680 69 6 -0.000051139 -0.000010101 0.000061154 70 1 -0.000056871 0.000028505 0.000054326 71 6 0.000055324 -0.000062062 -0.000122524 72 6 0.000076003 0.000078656 -0.000211051 73 1 -0.000076521 -0.000057203 0.000041012 74 1 0.000060899 -0.000034027 -0.000015282 75 1 -0.000000148 0.000070010 0.000017637 76 6 -0.000190420 0.000153265 0.000074641 77 1 0.000012041 -0.000018426 0.000048033 78 1 -0.000018157 -0.000064817 -0.000033925 79 1 0.000022490 0.000029097 -0.000044105 80 6 0.000308921 -0.000306666 0.000017273 81 1 0.000085820 -0.000148459 -0.000083323 82 1 0.000147256 -0.000031111 0.000140045 83 1 0.000408583 -0.000477821 -0.000056846 84 1 0.000021873 0.000025665 0.000040223 85 6 0.000114703 -0.000204549 0.000100380 86 6 0.000119733 -0.000153836 0.000114353 87 1 0.000019380 0.000021192 -0.000059731 88 1 -0.000051280 -0.000018151 -0.000013711 89 6 -0.000012268 -0.000039959 0.000053215 90 6 0.000079633 -0.000061375 0.000061161 91 6 -0.000082015 0.000007963 0.000000516 92 1 0.000024197 -0.000065219 0.000027156 93 1 0.000037522 -0.000026893 0.000049761 94 6 0.000050692 0.000245990 0.000045125 95 6 -0.000302313 0.000135649 -0.000158019 96 6 -0.000265633 0.000188560 -0.000345514 97 6 0.000209371 0.000189318 0.000210302 98 15 0.000516171 -0.000502223 -0.000439933 99 1 0.000051785 0.000012191 -0.000032694 100 1 -0.000091039 0.000047590 -0.000004298 101 1 -0.000086199 0.000169760 -0.000069694 102 1 0.000039017 -0.000022341 0.000190442 103 1 -0.000022263 0.000062314 -0.000022772 104 1 0.000078209 -0.000017709 -0.000010466 105 14 -0.000019919 -0.000143007 -0.000642164 106 6 -0.000412939 0.000018052 -0.000097408 107 15 -0.000279243 0.000284438 0.000306573 108 6 -0.000377679 0.000194451 -0.000065188 109 6 -0.000030939 -0.000204311 -0.000069376 110 6 0.000356435 0.000169713 -0.000317177 111 6 0.000129816 -0.000182031 -0.000104604 112 6 0.000085565 0.000103804 -0.000065974 113 6 0.000026607 0.000086391 0.000160045 114 6 0.000075556 -0.000005665 0.000059944 115 6 -0.000093824 -0.000005144 -0.000490656 116 6 0.000090251 -0.000012787 -0.000075876 117 6 0.000193199 0.000069869 0.000039383 118 6 -0.000338160 -0.000089533 0.000101105 119 6 -0.000157190 -0.000158958 0.000025095 120 1 0.000024554 0.000059625 -0.000001042 121 6 0.000170911 0.000085834 -0.000129661 122 1 0.000361743 -0.000022012 0.000233951 123 1 -0.000109746 -0.000021285 0.000040420 124 1 0.000040145 0.000058533 -0.000131166 125 1 0.000058131 -0.000002180 -0.000035531 126 1 0.000016722 0.000002499 -0.000130211 127 1 -0.000055569 -0.000036185 -0.000039239 128 1 -0.000187120 0.000014641 -0.000005983 129 6 -0.000184870 -0.000138440 -0.000105627 130 6 -0.000013205 0.000009772 -0.000187726 131 6 -0.000165813 -0.000059301 0.000130198 132 6 0.000248571 -0.000102980 0.000030292 133 6 0.000034100 0.000132461 -0.000008697 134 6 -0.000148427 -0.000183756 -0.000363684 135 6 -0.000113584 0.000136617 0.000097415 136 6 -0.000260486 -0.000075120 0.000125718 137 6 0.000191033 0.000103927 -0.000092463 138 1 -0.000065766 0.000018079 0.000141836 139 6 -0.000251438 -0.000153637 0.000094377 140 1 -0.000075622 0.000070176 -0.000027029 141 1 0.000074702 0.000137702 -0.000041727 142 1 -0.000028772 0.000050597 0.000085645 143 1 -0.000050616 -0.000036146 0.000027932 144 1 -0.000065914 -0.000084591 0.000192839 145 1 0.000105331 -0.000046575 -0.000081361 146 1 -0.000191386 -0.000210217 0.000081678 147 1 0.000059145 0.000070447 0.000028779 148 6 0.000141565 0.000211341 0.000093297 149 1 -0.000172809 0.000099787 -0.000061632 150 1 -0.000072557 -0.000122363 -0.000054383 151 1 0.000209687 -0.000134718 -0.000139389 152 1 0.000025336 0.000065305 0.000005782 153 1 -0.000210269 -0.000038010 -0.000059738 154 1 -0.000090893 -0.000155367 0.000014374 155 1 -0.000065584 0.000235902 0.000296024 156 1 -0.000028723 -0.000017460 -0.000039072 157 1 0.000006117 -0.000047000 0.000038996 158 1 0.000000114 0.000054774 0.000015267 159 6 -0.000139182 -0.000004398 0.000203071 160 6 0.000061571 0.000221762 0.000071042 161 1 0.000052749 0.000035304 0.000027719 162 1 0.000010568 -0.000040420 0.000005324 163 1 -0.000036816 0.000013082 -0.000004094 164 1 -0.000065163 -0.000012851 0.000006510 165 1 0.000006618 -0.000001144 -0.000058957 166 1 0.000023059 -0.000002319 0.000042846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878110 RMS 0.000154606 Leave Link 716 at Wed May 11 22:17:28 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.003242812 RMS 0.000428679 Search for a local minimum. Step number 20 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42868D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 DE= -6.21D-04 DEPred=-8.93D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4090D-02 4.7499D-01 Trust test= 6.96D-01 RLast= 1.58D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00190 0.00250 0.00335 0.00402 0.00522 Eigenvalues --- 0.00530 0.00533 0.00543 0.00556 0.00562 Eigenvalues --- 0.00570 0.00577 0.00578 0.00579 0.00579 Eigenvalues --- 0.00580 0.00584 0.00585 0.00591 0.00591 Eigenvalues --- 0.00598 0.00599 0.00606 0.00611 0.00620 Eigenvalues --- 0.00638 0.00680 0.00711 0.00750 0.01004 Eigenvalues --- 0.01054 0.01101 0.01149 0.01187 0.01216 Eigenvalues --- 0.01229 0.01253 0.01260 0.01269 0.01283 Eigenvalues --- 0.01304 0.01306 0.01311 0.01315 0.01320 Eigenvalues --- 0.01332 0.01337 0.01346 0.01358 0.01368 Eigenvalues --- 0.01393 0.01399 0.01429 0.01455 0.01461 Eigenvalues --- 0.01464 0.01467 0.01468 0.01471 0.01479 Eigenvalues --- 0.01484 0.01505 0.01621 0.01674 0.01710 Eigenvalues --- 0.01745 0.01757 0.01786 0.01803 0.01827 Eigenvalues --- 0.01874 0.01902 0.01916 0.01931 0.01937 Eigenvalues --- 0.01944 0.01950 0.01998 0.02028 0.02029 Eigenvalues --- 0.02030 0.02031 0.02031 0.02032 0.02033 Eigenvalues --- 0.02033 0.02035 0.02036 0.02036 0.02040 Eigenvalues --- 0.02046 0.02049 0.02050 0.02054 0.02054 Eigenvalues --- 0.02059 0.02060 0.02062 0.02064 0.02065 Eigenvalues --- 0.02074 0.02077 0.02140 0.02681 0.03156 Eigenvalues --- 0.03358 0.03708 0.04047 0.05251 0.06021 Eigenvalues --- 0.06495 0.06896 0.06918 0.06932 0.06951 Eigenvalues --- 0.06966 0.07007 0.07015 0.07030 0.07041 Eigenvalues --- 0.07049 0.07051 0.07062 0.07063 0.07065 Eigenvalues --- 0.07066 0.07066 0.07067 0.07071 0.07075 Eigenvalues --- 0.07079 0.07080 0.07090 0.07101 0.07109 Eigenvalues --- 0.07115 0.07119 0.07123 0.07129 0.07133 Eigenvalues --- 0.07137 0.07150 0.07150 0.07151 0.07154 Eigenvalues --- 0.07155 0.07161 0.07167 0.07177 0.07185 Eigenvalues --- 0.07186 0.07187 0.07198 0.07216 0.07225 Eigenvalues --- 0.07246 0.07263 0.07303 0.07319 0.07440 Eigenvalues --- 0.08259 0.08553 0.09222 0.09622 0.10969 Eigenvalues --- 0.11187 0.11915 0.12402 0.14174 0.14732 Eigenvalues --- 0.15443 0.15517 0.15866 0.15934 0.15968 Eigenvalues --- 0.15981 0.15987 0.15991 0.15992 0.15996 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16030 0.16039 Eigenvalues --- 0.16058 0.16085 0.16124 0.16313 0.16549 Eigenvalues --- 0.17009 0.19690 0.20732 0.20829 0.20942 Eigenvalues --- 0.21217 0.21403 0.21642 0.21736 0.21839 Eigenvalues --- 0.22194 0.22824 0.23275 0.23345 0.23426 Eigenvalues --- 0.23434 0.23436 0.23445 0.23452 0.23461 Eigenvalues --- 0.23465 0.23471 0.23476 0.23478 0.23479 Eigenvalues --- 0.23482 0.23513 0.23523 0.23684 0.23945 Eigenvalues --- 0.24439 0.24770 0.24808 0.24918 0.24950 Eigenvalues --- 0.24970 0.24976 0.24977 0.24981 0.24981 Eigenvalues --- 0.24984 0.24985 0.24986 0.24988 0.24989 Eigenvalues --- 0.24990 0.24991 0.24992 0.24993 0.24994 Eigenvalues --- 0.24995 0.24995 0.24997 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.27199 0.29657 0.30315 Eigenvalues --- 0.30529 0.30571 0.30599 0.30657 0.30715 Eigenvalues --- 0.30724 0.30763 0.30807 0.30852 0.30923 Eigenvalues --- 0.30928 0.30932 0.30942 0.30944 0.30970 Eigenvalues --- 0.30981 0.31005 0.31043 0.31074 0.31088 Eigenvalues --- 0.31226 0.31489 0.31944 0.32489 0.33282 Eigenvalues --- 0.33294 0.33310 0.33332 0.33336 0.33346 Eigenvalues --- 0.33361 0.33386 0.33415 0.33436 0.33471 Eigenvalues --- 0.33501 0.33509 0.33512 0.33536 0.33572 Eigenvalues --- 0.33577 0.33584 0.33590 0.33607 0.33611 Eigenvalues --- 0.33619 0.33622 0.33628 0.33634 0.33646 Eigenvalues --- 0.33652 0.33653 0.33655 0.33662 0.33675 Eigenvalues --- 0.33676 0.33681 0.33702 0.33706 0.33708 Eigenvalues --- 0.33712 0.33719 0.33724 0.33727 0.33734 Eigenvalues --- 0.33736 0.33741 0.33743 0.33746 0.33749 Eigenvalues --- 0.33751 0.33761 0.33771 0.33774 0.33785 Eigenvalues --- 0.33787 0.33794 0.33802 0.33812 0.33824 Eigenvalues --- 0.33826 0.33837 0.33898 0.33922 0.33942 Eigenvalues --- 0.33949 0.33975 0.33986 0.34004 0.34092 Eigenvalues --- 0.34110 0.34246 0.34350 0.34406 0.34445 Eigenvalues --- 0.34452 0.34461 0.34467 0.34472 0.34472 Eigenvalues --- 0.34473 0.34476 0.34482 0.34510 0.34523 Eigenvalues --- 0.34532 0.34538 0.34541 0.34590 0.34598 Eigenvalues --- 0.35040 0.35734 0.37494 0.38039 0.38862 Eigenvalues --- 0.38923 0.39126 0.39296 0.39424 0.39544 Eigenvalues --- 0.39692 0.39737 0.39802 0.39960 0.40260 Eigenvalues --- 0.40409 0.40761 0.42061 0.42263 0.42396 Eigenvalues --- 0.42437 0.42489 0.42607 0.42630 0.42755 Eigenvalues --- 0.43061 0.43325 0.43969 0.44064 0.44147 Eigenvalues --- 0.44184 0.44238 0.44386 0.44410 0.44472 Eigenvalues --- 0.44534 0.44609 0.44650 0.44689 0.44691 Eigenvalues --- 0.44717 0.44751 0.44918 0.45150 0.45267 Eigenvalues --- 0.45336 0.45354 0.45361 0.45439 0.45481 Eigenvalues --- 0.45509 0.48255 0.55716 0.61923 0.84211 Eigenvalues --- 0.96149 1.19322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-2.74172537D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= -8.77D-04 SmlDif= 1.00D-05 RMS Error= 0.8117971660D-03 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.18184 0.08108 0.73707 Iteration 1 RMS(Cart)= 0.03816962 RMS(Int)= 0.00028214 Iteration 2 RMS(Cart)= 0.00062652 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000158 ITry= 1 IFail=0 DXMaxC= 2.38D-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 4.60337 0.00037 0.00445 -0.00812 -0.00367 4.59970 R2 3.52432 0.00054 0.00193 -0.00443 -0.00250 3.52183 R3 3.53066 0.00051 0.00199 -0.00483 -0.00285 3.52781 R4 4.31546 0.00141 0.00756 -0.01463 -0.00707 4.30839 R5 4.30538 0.00055 0.00363 -0.00729 -0.00366 4.30172 R6 3.52105 0.00039 0.00157 -0.00363 -0.00206 3.51899 R7 3.51583 0.00130 0.00179 -0.00404 -0.00224 3.51359 R8 4.73752 0.00036 0.01069 -0.02202 -0.01133 4.72620 R9 2.68597 -0.00005 -0.00049 -0.00030 -0.00079 2.68518 R10 2.67918 -0.00041 -0.00104 0.00064 -0.00040 2.67878 R11 2.65114 -0.00027 -0.00046 -0.00031 -0.00076 2.65038 R12 2.85762 -0.00072 -0.00104 0.00108 0.00005 2.85767 R13 2.06059 -0.00004 -0.00024 0.00006 -0.00018 2.06041 R14 2.63626 -0.00031 -0.00048 -0.00014 -0.00062 2.63564 R15 2.64114 -0.00044 -0.00073 0.00035 -0.00038 2.64076 R16 2.85611 -0.00019 -0.00062 0.00051 -0.00011 2.85599 R17 2.06045 -0.00006 -0.00022 0.00002 -0.00020 2.06025 R18 2.64318 -0.00043 -0.00069 0.00013 -0.00056 2.64263 R19 2.84080 -0.00033 -0.00094 0.00064 -0.00029 2.84050 R20 2.07278 -0.00003 -0.00017 0.00005 -0.00012 2.07266 R21 2.06896 -0.00006 0.00023 -0.00076 -0.00053 2.06843 R22 2.06582 -0.00039 0.00042 -0.00118 -0.00076 2.06506 R23 2.07987 0.00007 0.00022 -0.00071 -0.00050 2.07938 R24 2.07357 0.00004 0.00014 -0.00059 -0.00045 2.07312 R25 2.07454 0.00006 0.00016 -0.00062 -0.00046 2.07407 R26 2.06367 0.00017 0.00013 -0.00063 -0.00051 2.06316 R27 2.06984 0.00004 0.00019 -0.00070 -0.00051 2.06933 R28 2.07507 0.00006 0.00007 -0.00044 -0.00038 2.07469 R29 2.66664 0.00023 -0.00047 -0.00053 -0.00100 2.66564 R30 2.69379 -0.00010 -0.00088 0.00020 -0.00068 2.69311 R31 2.65348 -0.00024 -0.00067 0.00024 -0.00043 2.65305 R32 2.85003 -0.00005 -0.00067 0.00061 -0.00006 2.84997 R33 2.06155 -0.00005 -0.00021 0.00000 -0.00021 2.06134 R34 2.63270 -0.00035 -0.00045 -0.00013 -0.00058 2.63212 R35 2.64780 -0.00041 -0.00078 0.00057 -0.00021 2.64759 R36 2.85686 -0.00021 -0.00059 0.00044 -0.00015 2.85670 R37 2.06137 -0.00005 -0.00020 -0.00003 -0.00022 2.06114 R38 2.64065 -0.00037 -0.00041 -0.00039 -0.00080 2.63985 R39 2.86158 -0.00039 -0.00091 0.00069 -0.00022 2.86136 R40 2.06055 0.00029 0.00034 -0.00080 -0.00046 2.06009 R41 2.07195 0.00014 0.00018 -0.00062 -0.00044 2.07151 R42 2.07415 -0.00017 -0.00011 -0.00006 -0.00017 2.07398 R43 2.07826 0.00006 0.00020 -0.00068 -0.00048 2.07778 R44 2.07694 0.00006 0.00017 -0.00064 -0.00047 2.07648 R45 2.07276 0.00003 0.00012 -0.00056 -0.00044 2.07233 R46 2.07388 0.00022 -0.00009 -0.00003 -0.00012 2.07376 R47 2.07177 0.00006 0.00018 -0.00065 -0.00047 2.07130 R48 2.07954 -0.00044 0.00006 -0.00056 -0.00050 2.07904 R49 2.66755 0.00009 -0.00056 -0.00027 -0.00083 2.66672 R50 2.69580 -0.00075 -0.00114 0.00084 -0.00030 2.69550 R51 2.65190 -0.00026 -0.00054 -0.00007 -0.00061 2.65129 R52 2.84725 -0.00035 -0.00076 0.00062 -0.00014 2.84712 R53 2.06271 -0.00006 -0.00023 0.00004 -0.00019 2.06252 R54 2.63421 -0.00029 -0.00050 -0.00010 -0.00059 2.63362 R55 2.64685 -0.00036 -0.00063 0.00019 -0.00044 2.64641 R56 2.85736 -0.00020 -0.00064 0.00054 -0.00010 2.85726 R57 2.06197 -0.00005 -0.00021 -0.00001 -0.00022 2.06175 R58 2.64251 -0.00035 -0.00058 0.00000 -0.00058 2.64193 R59 2.86401 -0.00034 -0.00086 0.00074 -0.00012 2.86389 R60 2.07570 0.00012 0.00020 -0.00069 -0.00049 2.07521 R61 2.07551 -0.00007 0.00005 -0.00042 -0.00037 2.07514 R62 2.06304 -0.00003 0.00017 -0.00058 -0.00041 2.06263 R63 2.07996 0.00006 0.00020 -0.00069 -0.00049 2.07947 R64 2.07572 0.00006 0.00018 -0.00065 -0.00047 2.07525 R65 2.07362 0.00004 0.00013 -0.00056 -0.00043 2.07319 R66 2.07544 0.00018 0.00010 -0.00046 -0.00036 2.07508 R67 2.07294 0.00004 0.00015 -0.00061 -0.00046 2.07248 R68 2.07701 0.00004 0.00018 -0.00063 -0.00045 2.07656 R69 2.69095 -0.00007 -0.00079 0.00014 -0.00065 2.69030 R70 2.68641 0.00077 -0.00051 -0.00002 -0.00053 2.68589 R71 2.64794 -0.00049 -0.00065 0.00005 -0.00060 2.64734 R72 2.86365 -0.00018 -0.00058 0.00028 -0.00031 2.86335 R73 2.06147 -0.00004 -0.00020 -0.00001 -0.00021 2.06126 R74 2.64059 -0.00064 -0.00071 0.00031 -0.00040 2.64019 R75 2.64031 -0.00050 -0.00051 -0.00009 -0.00060 2.63971 R76 2.85721 -0.00020 -0.00065 0.00057 -0.00009 2.85712 R77 2.06181 -0.00007 -0.00024 0.00004 -0.00020 2.06161 R78 2.64747 -0.00023 -0.00053 -0.00009 -0.00063 2.64685 R79 2.85463 -0.00087 -0.00105 0.00103 -0.00002 2.85460 R80 2.07567 0.00009 0.00015 -0.00053 -0.00037 2.07530 R81 2.07415 0.00005 0.00016 -0.00065 -0.00049 2.07365 R82 2.07509 0.00007 0.00013 -0.00056 -0.00043 2.07466 R83 2.07453 0.00005 0.00015 -0.00059 -0.00045 2.07409 R84 2.08090 0.00007 0.00020 -0.00067 -0.00048 2.08042 R85 2.07452 0.00006 0.00017 -0.00063 -0.00047 2.07405 R86 2.07299 -0.00012 -0.00033 0.00033 0.00001 2.07300 R87 2.06910 -0.00006 0.00026 -0.00086 -0.00061 2.06849 R88 2.06699 -0.00044 0.00029 -0.00096 -0.00066 2.06633 R89 2.07417 0.00004 0.00014 -0.00059 -0.00045 2.07372 R90 2.85713 -0.00022 -0.00069 0.00063 -0.00006 2.85707 R91 2.08034 0.00006 0.00020 -0.00069 -0.00049 2.07985 R92 2.07504 0.00006 0.00018 -0.00065 -0.00047 2.07457 R93 2.63609 -0.00029 -0.00043 -0.00013 -0.00056 2.63553 R94 2.64029 -0.00034 -0.00067 0.00037 -0.00030 2.63999 R95 2.65304 -0.00028 -0.00063 0.00004 -0.00059 2.65245 R96 2.06163 -0.00005 -0.00021 0.00001 -0.00021 2.06142 R97 2.06154 -0.00006 -0.00023 0.00003 -0.00020 2.06134 R98 2.64404 -0.00046 -0.00062 0.00002 -0.00060 2.64345 R99 2.68742 0.00018 -0.00027 -0.00099 -0.00126 2.68615 R100 2.85858 -0.00051 -0.00102 0.00107 0.00005 2.85863 R101 2.70071 -0.00069 -0.00121 0.00084 -0.00038 2.70033 R102 2.86540 -0.00040 -0.00095 0.00093 -0.00002 2.86538 R103 3.50892 0.00038 0.00160 -0.00436 -0.00277 3.50616 R104 2.07571 0.00006 0.00002 -0.00026 -0.00025 2.07547 R105 2.07379 0.00005 0.00009 -0.00051 -0.00042 2.07338 R106 2.06887 -0.00014 0.00057 -0.00140 -0.00084 2.06803 R107 2.07469 0.00013 0.00010 -0.00044 -0.00034 2.07435 R108 2.07300 0.00004 0.00016 -0.00063 -0.00047 2.07253 R109 2.07742 0.00007 0.00024 -0.00077 -0.00052 2.07689 R110 4.33580 0.00027 0.00056 -0.00159 -0.00103 4.33477 R111 3.50422 -0.00041 0.00120 -0.00307 -0.00188 3.50234 R112 4.37310 -0.00149 0.00620 -0.01386 -0.00766 4.36544 R113 2.69184 -0.00051 -0.00093 0.00036 -0.00057 2.69127 R114 2.68381 -0.00050 -0.00089 0.00076 -0.00013 2.68368 R115 3.50579 -0.00031 0.00171 -0.00510 -0.00340 3.50240 R116 3.55237 0.00028 0.00202 -0.00565 -0.00363 3.54873 R117 2.64196 -0.00038 -0.00050 -0.00025 -0.00075 2.64121 R118 2.85313 -0.00006 -0.00069 0.00050 -0.00019 2.85294 R119 2.65184 -0.00033 -0.00056 -0.00005 -0.00061 2.65123 R120 2.85220 -0.00019 -0.00089 0.00095 0.00006 2.85226 R121 2.69445 -0.00036 -0.00032 -0.00126 -0.00158 2.69287 R122 2.68650 -0.00079 -0.00061 -0.00052 -0.00113 2.68537 R123 2.68751 -0.00012 -0.00024 -0.00109 -0.00134 2.68617 R124 2.69450 -0.00006 -0.00053 -0.00051 -0.00104 2.69346 R125 2.06170 -0.00006 -0.00024 0.00005 -0.00018 2.06151 R126 2.64365 -0.00016 -0.00059 0.00010 -0.00049 2.64316 R127 2.06908 0.00042 0.00029 -0.00075 -0.00046 2.06861 R128 2.07277 0.00006 0.00017 -0.00069 -0.00051 2.07226 R129 2.07310 0.00015 0.00019 -0.00063 -0.00044 2.07266 R130 2.63700 -0.00016 -0.00049 -0.00010 -0.00059 2.63640 R131 2.06147 -0.00006 -0.00024 0.00007 -0.00018 2.06130 R132 2.07289 0.00010 -0.00012 -0.00013 -0.00025 2.07264 R133 2.07230 -0.00001 0.00014 -0.00055 -0.00041 2.07189 R134 2.06511 -0.00018 0.00028 -0.00080 -0.00052 2.06459 R135 2.64211 -0.00046 -0.00063 -0.00004 -0.00067 2.64144 R136 2.85980 -0.00031 -0.00094 0.00082 -0.00012 2.85968 R137 2.65248 -0.00052 -0.00075 0.00025 -0.00050 2.65198 R138 2.85948 -0.00036 -0.00094 0.00099 0.00004 2.85952 R139 2.65268 -0.00050 -0.00077 0.00026 -0.00051 2.65218 R140 2.85278 -0.00066 -0.00108 0.00131 0.00023 2.85300 R141 2.64578 -0.00039 -0.00064 0.00001 -0.00063 2.64515 R142 2.85398 -0.00020 -0.00097 0.00109 0.00012 2.85410 R143 2.85699 -0.00020 -0.00065 0.00057 -0.00008 2.85691 R144 2.05955 -0.00007 -0.00021 0.00001 -0.00020 2.05935 R145 2.63688 -0.00013 -0.00059 0.00025 -0.00033 2.63655 R146 2.07275 0.00000 -0.00035 0.00051 0.00017 2.07292 R147 2.06891 0.00003 0.00016 -0.00059 -0.00043 2.06848 R148 2.07291 0.00010 0.00056 -0.00131 -0.00075 2.07216 R149 2.63550 -0.00009 -0.00053 0.00017 -0.00036 2.63514 R150 2.06065 -0.00004 -0.00020 -0.00002 -0.00022 2.06043 R151 2.06981 0.00007 0.00033 -0.00095 -0.00062 2.06919 R152 2.07321 0.00005 0.00003 -0.00037 -0.00034 2.07287 R153 2.06675 0.00028 0.00078 -0.00172 -0.00094 2.06581 R154 2.06029 -0.00002 -0.00020 -0.00001 -0.00021 2.06008 R155 2.63502 -0.00035 -0.00069 0.00041 -0.00028 2.63474 R156 2.06429 0.00011 0.00054 -0.00118 -0.00065 2.06364 R157 2.07252 0.00008 0.00019 -0.00068 -0.00048 2.07203 R158 2.07155 0.00019 0.00009 -0.00033 -0.00024 2.07131 R159 2.63608 -0.00025 -0.00062 0.00032 -0.00030 2.63578 R160 2.06053 -0.00003 -0.00023 0.00004 -0.00018 2.06035 R161 2.06985 -0.00017 -0.00031 0.00037 0.00007 2.06992 R162 2.07186 0.00010 0.00025 -0.00077 -0.00052 2.07133 R163 2.07251 0.00033 0.00069 -0.00153 -0.00084 2.07167 R164 2.07697 0.00005 0.00016 -0.00062 -0.00046 2.07651 R165 2.07907 0.00006 0.00020 -0.00067 -0.00047 2.07860 R166 2.07314 0.00004 0.00012 -0.00055 -0.00043 2.07271 R167 2.85406 -0.00024 -0.00061 0.00046 -0.00016 2.85390 R168 2.85534 -0.00021 -0.00065 0.00054 -0.00011 2.85523 R169 2.08076 0.00007 0.00016 -0.00061 -0.00044 2.08032 R170 2.07455 0.00004 0.00016 -0.00062 -0.00046 2.07408 R171 2.07344 0.00002 0.00011 -0.00055 -0.00044 2.07301 R172 2.07978 0.00006 0.00019 -0.00067 -0.00047 2.07930 R173 2.07497 0.00006 0.00017 -0.00064 -0.00047 2.07450 R174 2.07330 0.00004 0.00011 -0.00054 -0.00042 2.07287 A1 2.39137 0.00010 0.00340 -0.00517 -0.00177 2.38960 A2 1.65060 -0.00069 -0.00090 0.00149 0.00059 1.65119 A3 1.56607 -0.00015 0.00184 -0.00416 -0.00232 1.56375 A4 1.80257 0.00045 -0.00090 0.00112 0.00022 1.80280 A5 1.77267 0.00044 -0.00268 0.00681 0.00414 1.77680 A6 2.40778 -0.00038 0.00123 -0.00406 -0.00283 2.40494 A7 2.47166 -0.00052 0.00004 0.00083 0.00087 2.47253 A8 1.69236 -0.00015 0.00092 -0.00084 0.00008 1.69244 A9 1.83919 0.00147 0.00051 0.00024 0.00075 1.83994 A10 2.01113 0.00013 -0.00334 0.00850 0.00515 2.01628 A11 1.42528 -0.00038 -0.00290 0.00368 0.00078 1.42607 A12 2.12415 0.00117 0.00073 -0.00094 -0.00021 2.12395 A13 2.08050 0.00146 0.00073 -0.00187 -0.00114 2.07936 A14 2.11970 -0.00111 -0.00097 0.00236 0.00140 2.12110 A15 2.08169 -0.00034 -0.00016 0.00018 0.00003 2.08171 A16 2.07258 0.00009 -0.00015 0.00050 0.00035 2.07293 A17 2.16965 0.00037 0.00022 -0.00061 -0.00039 2.16927 A18 2.04087 -0.00046 -0.00008 0.00012 0.00005 2.04092 A19 2.06247 -0.00002 -0.00014 0.00025 0.00011 2.06258 A20 2.14139 -0.00001 -0.00007 -0.00004 -0.00011 2.14128 A21 2.07922 0.00004 0.00021 -0.00020 0.00001 2.07923 A22 2.05311 0.00001 0.00032 -0.00060 -0.00027 2.05284 A23 2.11575 0.00003 -0.00017 0.00033 0.00016 2.11590 A24 2.11400 -0.00004 -0.00017 0.00029 0.00012 2.11412 A25 2.08509 0.00007 0.00050 -0.00085 -0.00034 2.08475 A26 2.13183 -0.00008 -0.00061 0.00110 0.00049 2.13232 A27 2.06626 0.00002 0.00011 -0.00026 -0.00015 2.06611 A28 2.08575 0.00034 0.00066 -0.00113 -0.00047 2.08528 A29 2.13152 -0.00030 -0.00117 0.00212 0.00095 2.13247 A30 2.06591 -0.00004 0.00050 -0.00099 -0.00048 2.06544 A31 1.94448 -0.00002 0.00047 -0.00113 -0.00067 1.94381 A32 1.92057 -0.00004 -0.00031 0.00020 -0.00011 1.92047 A33 1.95445 -0.00013 -0.00080 0.00157 0.00077 1.95521 A34 1.89343 -0.00001 0.00040 -0.00059 -0.00019 1.89324 A35 1.87345 0.00013 0.00030 -0.00031 -0.00002 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-0.00334 -0.00161 0.03594 D393 -0.02781 0.00007 -0.00002 0.00127 0.00125 -0.02656 D394 3.09243 -0.00001 -0.00081 0.00148 0.00067 3.09311 D395 -3.13589 0.00018 -0.00045 0.00243 0.00198 -3.13391 D396 -0.01565 0.00010 -0.00123 0.00264 0.00140 -0.01425 D397 -1.43688 0.00001 0.00189 -0.00358 -0.00169 -1.43857 D398 0.64243 0.00001 0.00181 -0.00335 -0.00154 0.64090 D399 2.76033 0.00001 0.00194 -0.00371 -0.00177 2.75856 D400 1.67007 -0.00001 0.00029 -0.00075 -0.00046 1.66961 D401 -2.53380 -0.00001 0.00022 -0.00052 -0.00030 -2.53410 D402 -0.41591 -0.00002 0.00035 -0.00088 -0.00054 -0.41644 D403 1.74053 -0.00005 0.00079 -0.00235 -0.00156 1.73897 D404 -2.46334 -0.00004 0.00075 -0.00218 -0.00143 -2.46477 D405 -0.34975 -0.00004 0.00093 -0.00261 -0.00168 -0.35144 D406 -1.37882 0.00003 0.00160 -0.00256 -0.00096 -1.37978 D407 0.70050 0.00004 0.00156 -0.00239 -0.00083 0.69966 D408 2.81408 0.00004 0.00174 -0.00282 -0.00108 2.81300 Item Value Threshold Converged? Maximum Force 0.003243 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.238180 0.001800 NO RMS Displacement 0.038238 0.001200 NO Predicted change in Energy=-2.871415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 22:17:55 2016, MaxMem= 2147483648 cpu: 82.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.16D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.531816 0.139663 1.695439 2 15 0 3.383935 0.739244 1.260754 3 14 0 1.661514 -0.741955 1.115201 4 6 0 -1.212894 1.687427 2.478909 5 6 0 -2.527235 1.669004 3.018566 6 6 0 -3.053998 2.853693 3.553447 7 1 0 -4.067612 2.831412 3.954554 8 6 0 -2.341553 4.052533 3.574805 9 6 0 -1.049468 4.047843 3.042536 10 1 0 -0.465577 4.968539 3.044630 11 6 0 -0.473213 2.896561 2.496597 12 6 0 -3.420549 0.449125 3.044458 13 1 0 -3.137372 -0.236591 3.852287 14 1 0 -4.462167 0.750233 3.194251 15 1 0 -3.373652 -0.113104 2.108578 16 6 0 -2.956985 5.320218 4.121002 17 1 0 -3.390735 5.923575 3.309455 18 1 0 -3.759960 5.095868 4.834030 19 1 0 -2.204512 5.940466 4.624688 20 6 0 0.922586 2.989304 1.946562 21 1 0 0.967803 2.580311 0.935296 22 1 0 1.271586 4.026817 1.916914 23 1 0 1.624682 2.409561 2.559993 24 6 0 -0.891987 -1.179160 2.966681 25 6 0 -1.695435 -2.314070 2.729557 26 6 0 -1.822053 -3.282762 3.737836 27 1 0 -2.440631 -4.159196 3.540100 28 6 0 -1.185346 -3.162746 4.970821 29 6 0 -0.393959 -2.027478 5.189434 30 1 0 0.119808 -1.910955 6.144480 31 6 0 -0.226436 -1.036888 4.218800 32 6 0 -2.460965 -2.555923 1.452862 33 1 0 -2.095926 -1.951520 0.622272 34 1 0 -2.396284 -3.610473 1.160656 35 1 0 -3.523175 -2.314151 1.586174 36 6 0 -1.323168 -4.224101 6.038424 37 1 0 -0.356189 -4.708405 6.236737 38 1 0 -1.666882 -3.787291 6.986302 39 1 0 -2.037357 -4.999551 5.736424 40 6 0 0.666073 0.141152 4.547967 41 1 0 0.101924 1.082316 4.562014 42 1 0 1.132474 0.001602 5.530006 43 1 0 1.470850 0.260598 3.807380 44 6 0 3.928567 2.411034 0.647426 45 6 0 3.324615 3.160688 -0.384398 46 6 0 3.792038 4.452482 -0.669346 47 1 0 3.311874 5.015400 -1.471718 48 6 0 4.858351 5.026690 0.020234 49 6 0 5.468753 4.263366 1.023188 50 1 0 6.313912 4.682496 1.571267 51 6 0 5.026413 2.980187 1.358350 52 6 0 2.222008 2.629334 -1.262950 53 1 0 1.365822 3.316938 -1.272315 54 1 0 2.576991 2.527794 -2.297135 55 1 0 1.862842 1.650928 -0.938774 56 6 0 5.334189 6.428805 -0.286017 57 1 0 4.971704 7.140930 0.470545 58 1 0 6.430967 6.484187 -0.285644 59 1 0 4.969732 6.766264 -1.264225 60 6 0 5.752755 2.245807 2.467346 61 1 0 6.226706 1.326059 2.099616 62 1 0 6.528465 2.885932 2.904705 63 1 0 5.055638 1.942174 3.260658 64 6 0 4.734849 -0.435627 0.759016 65 6 0 5.145394 -1.426056 1.695642 66 6 0 6.129341 -2.353576 1.329431 67 1 0 6.427434 -3.111499 2.055018 68 6 0 6.750103 -2.327268 0.078061 69 6 0 6.370853 -1.320434 -0.812845 70 1 0 6.852136 -1.266832 -1.790435 71 6 0 5.378843 -0.380178 -0.506811 72 6 0 4.573416 -1.518827 3.095685 73 1 0 3.533394 -1.871240 3.081423 74 1 0 5.168545 -2.210503 3.705227 75 1 0 4.561480 -0.532494 3.577667 76 6 0 7.781022 -3.364192 -0.306527 77 1 0 8.325111 -3.728794 0.574194 78 1 0 7.303727 -4.234975 -0.781852 79 1 0 8.507787 -2.956232 -1.020655 80 6 0 5.047077 0.652178 -1.558505 81 1 0 5.428300 1.642066 -1.278929 82 1 0 5.486998 0.366891 -2.519351 83 1 0 3.966288 0.745863 -1.695468 84 1 0 -5.150226 6.366986 -3.400957 85 6 0 -5.268631 5.483489 -4.040974 86 6 0 -4.709489 4.247509 -3.373486 87 1 0 -4.748453 5.688191 -4.989052 88 1 0 -6.334802 5.361273 -4.272361 89 6 0 -3.729587 4.336852 -2.385109 90 6 0 -5.144502 2.970179 -3.735230 91 6 0 -3.178298 3.210343 -1.754879 92 1 0 -3.390027 5.324076 -2.068782 93 1 0 -5.916874 2.866728 -4.498521 94 6 0 -4.616344 1.810626 -3.157933 95 6 0 -3.612691 1.914676 -2.146123 96 6 0 -2.168755 3.485013 -0.662308 97 6 0 -5.161928 0.481286 -3.642018 98 15 0 -2.985519 0.276315 -1.542090 99 1 0 -1.139447 3.312100 -1.004167 100 1 0 -2.243599 4.528325 -0.331082 101 1 0 -2.311067 2.847317 0.215590 102 1 0 -5.727558 -0.034361 -2.855182 103 1 0 -5.824927 0.632203 -4.502532 104 1 0 -4.348309 -0.196178 -3.936910 105 14 0 -0.948378 0.513560 -0.514681 106 6 0 -4.394213 -0.476012 -0.601595 107 15 0 0.503029 -1.201053 -1.053237 108 6 0 -4.658804 -1.858184 -0.820269 109 6 0 -5.259455 0.256530 0.253706 110 6 0 1.663769 -0.850419 -2.454946 111 6 0 -0.060856 -2.959661 -1.393640 112 6 0 -5.740751 -2.466597 -0.177856 113 6 0 -3.796023 -2.711419 -1.718502 114 6 0 -6.333011 -0.402850 0.870971 115 6 0 -5.083098 1.724959 0.554966 116 6 0 2.815956 -1.684730 -2.538805 117 6 0 1.469518 0.160695 -3.434367 118 6 0 0.086919 -4.021204 -0.459917 119 6 0 -0.658786 -3.240600 -2.656607 120 1 0 -5.922560 -3.527378 -0.356085 121 6 0 -6.591678 -1.760204 0.678466 122 1 0 -2.789934 -2.837171 -1.305877 123 1 0 -4.231418 -3.710328 -1.841502 124 1 0 -3.672118 -2.251926 -2.706682 125 1 0 -6.983036 0.171047 1.532738 126 1 0 -5.410696 2.351032 -0.283880 127 1 0 -5.664430 2.004113 1.441654 128 1 0 -4.035379 1.969429 0.745099 129 6 0 3.726080 -1.492450 -3.582127 130 6 0 3.127040 -2.786175 -1.548828 131 6 0 2.441063 0.329297 -4.432922 132 6 0 0.260878 1.067897 -3.511395 133 6 0 -0.387736 -5.298805 -0.794833 134 6 0 0.770603 -3.889139 0.879659 135 6 0 -1.075622 -4.544791 -2.947542 136 6 0 -0.934657 -2.189989 -3.705982 137 6 0 -7.742270 -2.452251 1.373289 138 1 0 4.602611 -2.138273 -3.628868 139 6 0 3.571245 -0.481586 -4.531218 140 1 0 2.415683 -3.616623 -1.636026 141 1 0 4.139369 -3.168173 -1.714357 142 1 0 3.087721 -2.421390 -0.515491 143 1 0 2.288051 1.114044 -5.174263 144 1 0 0.275553 1.834651 -2.729838 145 1 0 0.236019 1.578075 -4.482130 146 1 0 -0.679147 0.520901 -3.400991 147 1 0 -0.277292 -6.098322 -0.062033 148 6 0 -0.966657 -5.589205 -2.029514 149 1 0 0.327460 -3.113704 1.508036 150 1 0 0.709485 -4.834137 1.432375 151 1 0 1.828715 -3.628938 0.760884 152 1 0 -1.530158 -4.736257 -3.919894 153 1 0 -0.013565 -1.812332 -4.162888 154 1 0 -1.566367 -2.605969 -4.499292 155 1 0 -1.470505 -1.342491 -3.262760 156 1 0 -8.360804 -3.007774 0.654774 157 1 0 -7.376148 -3.177938 2.114382 158 1 0 -8.383137 -1.730777 1.894638 159 6 0 4.614321 -0.250888 -5.598709 160 6 0 -1.483185 -6.971661 -2.353388 161 1 0 5.441315 0.359301 -5.204201 162 1 0 5.043655 -1.199416 -5.945988 163 1 0 4.192518 0.279887 -6.461115 164 1 0 -2.575048 -7.019494 -2.225907 165 1 0 -1.264186 -7.242065 -3.394560 166 1 0 -1.036439 -7.726750 -1.694991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304992 0.0220159 0.0206163 Leave Link 202 at Wed May 11 22:18:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16881.0600957453 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= 166 NActive= 166 NUniq= 166 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= -0.4569339524 Hartrees. Nuclear repulsion after empirical dispersion term = 16880.6031617928 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 22:18:32 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.32D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.86D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2819697926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1855 1859 1869 1874 1891 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 22:34:56 2016, MaxMem= 2147483648 cpu: 7723.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 22:35:15 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007599 0.000866 -0.000499 Ang= -0.88 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20049835710 Leave Link 401 at Wed May 11 22:36:49 2016, MaxMem= 2147483648 cpu: 625.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.88820620417 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.88820620417 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-03 BMatP= 5.07D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 GapD= 0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.42D-05 MaxDP=4.93D-03 OVMax= 2.01D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.42D-05 CP: 1.00D+00 E= -4739.89692289174 Delta-E= -0.008716687571 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89692289174 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 5.07D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-02 0.994D+00 Coeff: 0.626D-02 0.994D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.99D-03 DE=-8.72D-03 OVMax= 5.21D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 9.93D-01 E= -4739.89673790452 Delta-E= 0.000184987213 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89692289174 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 4.25D-05 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: -0.175D-02 0.691D+00 0.311D+00 Coeff-En: 0.000D+00 0.776D+00 0.224D+00 Coeff: -0.716D-03 0.741D+00 0.260D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.61D-03 DE= 1.85D-04 OVMax= 3.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 9.99D-01 4.48D-01 E= -4739.89696403428 Delta-E= -0.000226129752 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89696403428 IErMin= 4 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.418D+00 0.163D+00 0.421D+00 Coeff: -0.148D-02 0.418D+00 0.163D+00 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.90D-04 DE=-2.26D-04 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89769494555 Delta-E= -0.000730911277 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89769494555 IErMin= 1 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.90D-04 DE=-7.31D-04 OVMax= 2.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -4739.89767620520 Delta-E= 0.000018740349 Rises=F Damp=F DIIS: error= 9.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89769494555 IErMin= 1 ErrMin= 3.83D-05 ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D+00 0.384D+00 Coeff: 0.616D+00 0.384D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=9.97D-04 DE= 1.87D-05 OVMax= 2.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 9.55D-01 E= -4739.89769111191 Delta-E= -0.000014906709 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4739.89769494555 IErMin= 1 ErrMin= 3.83D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-01 0.430D+00 0.521D+00 Coeff: 0.488D-01 0.430D+00 0.521D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=4.84D-04 DE=-1.49D-05 OVMax= 1.59D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 9.90D-01 5.42D-01 E= -4739.89771597661 Delta-E= -0.000024864697 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89771597661 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.285D+00 0.376D+00 0.345D+00 Coeff: -0.653D-02 0.285D+00 0.376D+00 0.345D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=2.60D-04 DE=-2.49D-05 OVMax= 4.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 9.91D-01 5.89D-01 4.66D-01 E= -4739.89771841648 Delta-E= -0.000002439865 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89771841648 IErMin= 5 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.156D+00 0.206D+00 0.224D+00 0.421D+00 Coeff: -0.642D-02 0.156D+00 0.206D+00 0.224D+00 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.56D-05 DE=-2.44D-06 OVMax= 6.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.93D-01 5.80D-01 4.60D-01 7.29D-01 E= -4739.89771849594 Delta-E= -0.000000079468 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89771849594 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 8.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.749D-01 0.989D-01 0.116D+00 0.313D+00 0.401D+00 Coeff: -0.383D-02 0.749D-01 0.989D-01 0.116D+00 0.313D+00 0.401D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=2.81D-05 DE=-7.95D-08 OVMax= 4.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.94D-08 CP: 1.00D+00 9.93D-01 5.80D-01 4.67D-01 7.22D-01 CP: 5.67D-01 E= -4739.89771851380 Delta-E= -0.000000017855 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89771851380 IErMin= 7 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.319D-01 0.420D-01 0.519D-01 0.166D+00 0.306D+00 Coeff-Com: 0.404D+00 Coeff: -0.187D-02 0.319D-01 0.420D-01 0.519D-01 0.166D+00 0.306D+00 Coeff: 0.404D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=7.47D-06 DE=-1.79D-08 OVMax= 3.09D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 9.93D-01 5.80D-01 4.65D-01 7.15D-01 CP: 6.65D-01 5.21D-01 E= -4739.89771851600 Delta-E= -0.000000002205 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89771851600 IErMin= 8 ErrMin= 3.65D-07 ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-03 0.930D-02 0.121D-01 0.158D-01 0.611D-01 0.151D+00 Coeff-Com: 0.323D+00 0.428D+00 Coeff: -0.654D-03 0.930D-02 0.121D-01 0.158D-01 0.611D-01 0.151D+00 Coeff: 0.323D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.01D-06 DE=-2.20D-09 OVMax= 1.04D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.45D-09 CP: 1.00D+00 9.93D-01 5.80D-01 4.66D-01 7.20D-01 CP: 6.43D-01 6.22D-01 6.30D-01 E= -4739.89771851678 Delta-E= -0.000000000771 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89771851678 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 7.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.270D-02 0.349D-02 0.483D-02 0.228D-01 0.704D-01 Coeff-Com: 0.184D+00 0.312D+00 0.400D+00 Coeff: -0.239D-03 0.270D-02 0.349D-02 0.483D-02 0.228D-01 0.704D-01 Coeff: 0.184D+00 0.312D+00 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=6.72D-07 DE=-7.71D-10 OVMax= 2.16D-06 SCF Done: E(RB97D) = -4739.89771852 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0031 KE= 4.725096536928D+03 PE=-4.488204841152D+04 EE= 1.853645099428D+04 Leave Link 502 at Wed May 11 22:53:53 2016, MaxMem= 2147483648 cpu: 7926.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 22:54:11 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 22:54:26 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 22:57:26 2016, MaxMem= 2147483648 cpu: 1333.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.67603474D-01-4.25619282D-01-5.51494567D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000392110 0.000191398 -0.000449535 2 15 -0.000312367 0.000008535 0.000678225 3 14 -0.000163582 0.000431657 0.000652040 4 6 -0.000008991 0.000202679 0.000289454 5 6 -0.000192846 -0.000056188 -0.000225955 6 6 -0.000238264 -0.000026002 -0.000070165 7 1 -0.000026217 -0.000040351 0.000012766 8 6 0.000110615 -0.000090111 0.000056047 9 6 0.000065291 0.000081735 -0.000002735 10 1 0.000054321 0.000000116 0.000019626 11 6 -0.000277498 0.000109999 -0.000310486 12 6 0.000098726 0.000147562 0.000303720 13 1 -0.000016392 -0.000037219 0.000059260 14 1 -0.000251078 0.000192334 0.000014763 15 1 0.000119087 -0.000461537 -0.000425844 16 6 0.000152219 -0.000309231 -0.000167980 17 1 -0.000081395 0.000140732 -0.000133183 18 1 -0.000140130 -0.000034447 0.000104595 19 1 0.000132310 0.000121826 0.000073580 20 6 -0.000304501 -0.000316358 0.000103573 21 1 0.000052447 -0.000121563 -0.000391873 22 1 0.000037076 0.000221745 -0.000003609 23 1 0.000140319 -0.000025291 0.000223328 24 6 -0.000020158 -0.000041414 0.000424434 25 6 0.000270269 -0.000230647 -0.000132077 26 6 -0.000098245 -0.000064848 0.000010635 27 1 -0.000034478 -0.000001399 -0.000022542 28 6 0.000040289 0.000157514 -0.000029502 29 6 0.000061577 0.000028568 0.000144080 30 1 0.000017877 0.000032757 0.000022262 31 6 -0.000021423 -0.000016054 -0.000022101 32 6 -0.000274847 0.000431902 0.000500413 33 1 0.000015174 0.000051441 -0.000190986 34 1 0.000076341 -0.000122165 -0.000075264 35 1 -0.000108624 0.000205272 0.000145818 36 6 0.000018729 0.000267737 -0.000288002 37 1 0.000161618 -0.000102293 0.000060917 38 1 -0.000069200 0.000053322 0.000201223 39 1 -0.000121460 -0.000119036 -0.000055297 40 6 0.000021767 -0.000170615 0.000152076 41 1 0.000183608 -0.000155272 0.000246785 42 1 0.000086701 -0.000199905 0.000213761 43 1 0.000189454 -0.000196117 -0.000428443 44 6 0.000225265 0.000383314 0.000149431 45 6 -0.000338521 0.000304810 0.000253289 46 6 -0.000114630 0.000130621 -0.000123253 47 1 -0.000026340 -0.000012970 -0.000015315 48 6 0.000080031 -0.000135538 0.000029341 49 6 0.000141337 0.000051307 0.000015176 50 1 0.000030344 -0.000006321 0.000014133 51 6 -0.000184311 0.000030283 0.000002651 52 6 0.000042614 0.000311461 0.000252279 53 1 -0.000149857 0.000212655 -0.000002166 54 1 -0.000021527 -0.000089913 -0.000100190 55 1 -0.000079862 -0.000115317 -0.000054115 56 6 -0.000165587 -0.000402377 0.000086159 57 1 -0.000036097 0.000180383 0.000114080 58 1 0.000206301 0.000029867 0.000006155 59 1 -0.000076033 0.000059945 -0.000162546 60 6 -0.000294322 0.000046028 -0.000238340 61 1 0.000053751 -0.000191736 -0.000165919 62 1 0.000115656 0.000149299 0.000034866 63 1 -0.000136989 -0.000040426 0.000156134 64 6 0.000357459 0.000152367 -0.000025303 65 6 0.000132607 -0.000097393 -0.000108628 66 6 0.000089644 -0.000058305 0.000130246 67 1 -0.000002104 -0.000006433 0.000063667 68 6 -0.000100658 0.000073129 0.000104987 69 6 -0.000029779 -0.000110267 -0.000193923 70 1 0.000007429 0.000035692 -0.000015927 71 6 -0.000018807 0.000126383 -0.000248673 72 6 0.000286458 0.000106888 -0.000254445 73 1 -0.000146276 -0.000113681 0.000034421 74 1 0.000151410 -0.000151216 0.000078462 75 1 -0.000035720 0.000180106 0.000058620 76 6 -0.000291744 0.000276582 0.000141368 77 1 0.000094294 -0.000083996 0.000149086 78 1 -0.000044544 -0.000187494 -0.000108597 79 1 0.000126427 0.000053412 -0.000152141 80 6 0.000456948 -0.000050417 0.000278126 81 1 0.000139773 -0.000109837 -0.000129329 82 1 0.000169839 -0.000139405 -0.000098013 83 1 0.000034073 -0.000297444 -0.000080297 84 1 0.000034278 0.000155521 0.000098088 85 6 0.000196148 -0.000352819 0.000200115 86 6 0.000080709 -0.000059220 0.000071166 87 1 0.000061425 0.000078895 -0.000195943 88 1 -0.000191989 -0.000017283 -0.000064176 89 6 0.000046612 0.000229556 0.000180633 90 6 -0.000042333 -0.000093527 -0.000147825 91 6 0.000012575 0.000103434 0.000304840 92 1 0.000062007 0.000009961 0.000056985 93 1 -0.000031348 -0.000028793 -0.000009008 94 6 -0.000012722 0.000200281 0.000065096 95 6 -0.000419413 -0.000066245 -0.000043870 96 6 -0.000376490 0.000539917 -0.000672101 97 6 0.000325799 0.000310331 0.000347207 98 15 0.000334329 -0.000491419 0.000013311 99 1 0.000098516 0.000165096 -0.000035506 100 1 -0.000109644 0.000248358 0.000027202 101 1 -0.000026391 0.000062731 0.000188390 102 1 -0.000037370 -0.000117912 0.000306712 103 1 -0.000114624 0.000052587 -0.000123079 104 1 0.000223199 -0.000118954 -0.000073096 105 14 0.000066498 0.000187311 -0.001288400 106 6 -0.000342759 0.000089603 0.000264747 107 15 -0.000192749 0.000451306 0.000515711 108 6 -0.000241109 0.000192800 -0.000233900 109 6 0.000086280 -0.000103531 0.000106299 110 6 -0.000286342 -0.000115673 -0.000510643 111 6 0.000001549 -0.000046321 -0.000193188 112 6 -0.000056963 -0.000253374 0.000001505 113 6 -0.000078934 0.000225328 0.000152630 114 6 -0.000108754 0.000058144 0.000161807 115 6 0.000031672 -0.000191237 -0.000405450 116 6 0.000289582 -0.000347743 0.000032843 117 6 -0.000113160 0.000052344 -0.000119878 118 6 -0.000216558 -0.000255826 0.000337688 119 6 -0.000131923 -0.000078210 -0.000090193 120 1 0.000023760 -0.000015731 -0.000029056 121 6 0.000056084 0.000051780 -0.000043525 122 1 0.000277149 -0.000007729 0.000123360 123 1 -0.000154892 -0.000176906 -0.000001408 124 1 -0.000010905 0.000096201 -0.000151030 125 1 0.000006326 0.000036054 0.000002634 126 1 0.000075609 0.000127399 -0.000330982 127 1 -0.000107896 -0.000006538 0.000126748 128 1 0.000055886 -0.000159052 0.000242771 129 6 0.000062332 -0.000277380 -0.000048125 130 6 0.000212208 0.000005055 -0.000761043 131 6 -0.000163749 -0.000018322 -0.000168150 132 6 0.000412027 -0.000026540 0.000017807 133 6 0.000124717 -0.000072938 0.000243954 134 6 -0.000398646 -0.000545869 -0.000476687 135 6 -0.000298827 0.000088780 -0.000104167 136 6 0.000407042 -0.000240327 0.000266682 137 6 0.000322580 0.000190330 -0.000165571 138 1 -0.000023166 -0.000046452 0.000106079 139 6 -0.000181655 -0.000169938 0.000060507 140 1 0.000202751 0.000111271 -0.000121254 141 1 0.000224862 0.000142944 -0.000048356 142 1 0.000388580 0.000080695 -0.000114839 143 1 -0.000072357 0.000022495 -0.000020950 144 1 0.000037967 0.000179728 0.000481605 145 1 0.000153281 0.000064146 -0.000159043 146 1 -0.000267286 -0.000331342 0.000112413 147 1 0.000083973 0.000029062 0.000085657 148 6 0.000150810 0.000125366 0.000063366 149 1 -0.000266070 0.000008260 0.000096742 150 1 -0.000099284 -0.000338071 -0.000034567 151 1 -0.000186681 -0.000307473 0.000203921 152 1 0.000028393 0.000076436 -0.000069746 153 1 0.000232493 -0.000009278 0.000025837 154 1 -0.000101810 -0.000227030 -0.000148658 155 1 -0.000187642 0.000168520 -0.000017193 156 1 -0.000125614 -0.000107794 -0.000109545 157 1 0.000030063 -0.000142141 0.000142630 158 1 -0.000086067 0.000135769 0.000084770 159 6 -0.000220906 -0.000001803 0.000319441 160 6 0.000131370 0.000347333 0.000094030 161 1 0.000161420 0.000110146 0.000057459 162 1 0.000086029 -0.000160480 -0.000046977 163 1 -0.000065300 0.000086924 -0.000135643 164 1 -0.000202114 -0.000034342 0.000023175 165 1 0.000009051 -0.000057770 -0.000183642 166 1 0.000060314 -0.000113676 0.000118493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288400 RMS 0.000199357 Leave Link 716 at Wed May 11 22:57:41 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.004156608 RMS 0.000474636 Search for a local minimum. Step number 21 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47464D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 DE= 1.45D-05 DEPred=-2.87D-04 R=-5.04D-02 Trust test=-5.04D-02 RLast= 1.45D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00188 0.00323 0.00338 0.00474 0.00522 Eigenvalues --- 0.00531 0.00533 0.00543 0.00560 0.00561 Eigenvalues --- 0.00570 0.00577 0.00578 0.00579 0.00579 Eigenvalues --- 0.00580 0.00584 0.00585 0.00591 0.00597 Eigenvalues --- 0.00598 0.00600 0.00609 0.00615 0.00620 Eigenvalues --- 0.00638 0.00678 0.00744 0.00854 0.01036 Eigenvalues --- 0.01086 0.01137 0.01158 0.01185 0.01225 Eigenvalues --- 0.01229 0.01254 0.01261 0.01267 0.01283 Eigenvalues --- 0.01305 0.01308 0.01311 0.01318 0.01328 Eigenvalues --- 0.01332 0.01337 0.01347 0.01358 0.01367 Eigenvalues --- 0.01394 0.01405 0.01448 0.01459 0.01463 Eigenvalues --- 0.01466 0.01468 0.01470 0.01472 0.01481 Eigenvalues --- 0.01495 0.01571 0.01598 0.01704 0.01745 Eigenvalues --- 0.01753 0.01776 0.01787 0.01826 0.01865 Eigenvalues --- 0.01875 0.01907 0.01924 0.01935 0.01937 Eigenvalues --- 0.01950 0.01955 0.02013 0.02028 0.02029 Eigenvalues --- 0.02030 0.02031 0.02031 0.02032 0.02033 Eigenvalues --- 0.02035 0.02035 0.02036 0.02039 0.02041 Eigenvalues --- 0.02049 0.02049 0.02051 0.02054 0.02056 Eigenvalues --- 0.02060 0.02060 0.02063 0.02065 0.02067 Eigenvalues --- 0.02077 0.02080 0.02207 0.02676 0.03339 Eigenvalues --- 0.03521 0.03850 0.05207 0.05638 0.06019 Eigenvalues --- 0.06437 0.06898 0.06915 0.06939 0.06966 Eigenvalues --- 0.06967 0.07010 0.07026 0.07032 0.07048 Eigenvalues --- 0.07052 0.07055 0.07064 0.07065 0.07068 Eigenvalues --- 0.07068 0.07069 0.07070 0.07074 0.07077 Eigenvalues --- 0.07080 0.07086 0.07089 0.07101 0.07109 Eigenvalues --- 0.07116 0.07120 0.07127 0.07131 0.07136 Eigenvalues --- 0.07136 0.07153 0.07153 0.07154 0.07154 Eigenvalues --- 0.07156 0.07164 0.07171 0.07177 0.07187 Eigenvalues --- 0.07188 0.07196 0.07204 0.07217 0.07231 Eigenvalues --- 0.07242 0.07265 0.07298 0.07347 0.07452 Eigenvalues --- 0.08248 0.08784 0.09234 0.09668 0.11068 Eigenvalues --- 0.11164 0.11980 0.12430 0.14361 0.14740 Eigenvalues --- 0.15426 0.15531 0.15864 0.15934 0.15967 Eigenvalues --- 0.15978 0.15984 0.15991 0.15992 0.15995 Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16023 0.16033 0.16043 Eigenvalues --- 0.16059 0.16119 0.16258 0.16348 0.16572 Eigenvalues --- 0.17004 0.19553 0.20713 0.20892 0.21054 Eigenvalues --- 0.21247 0.21397 0.21640 0.21774 0.22106 Eigenvalues --- 0.22286 0.23044 0.23223 0.23414 0.23427 Eigenvalues --- 0.23433 0.23443 0.23448 0.23456 0.23462 Eigenvalues --- 0.23465 0.23472 0.23476 0.23478 0.23482 Eigenvalues --- 0.23483 0.23512 0.23529 0.23861 0.24085 Eigenvalues --- 0.24397 0.24759 0.24818 0.24937 0.24946 Eigenvalues --- 0.24970 0.24977 0.24980 0.24982 0.24982 Eigenvalues --- 0.24985 0.24987 0.24987 0.24988 0.24989 Eigenvalues --- 0.24990 0.24991 0.24992 0.24993 0.24994 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.26645 0.27187 0.29629 0.30426 Eigenvalues --- 0.30534 0.30573 0.30608 0.30695 0.30708 Eigenvalues --- 0.30731 0.30795 0.30835 0.30884 0.30924 Eigenvalues --- 0.30932 0.30935 0.30941 0.30944 0.30967 Eigenvalues --- 0.30998 0.31034 0.31069 0.31084 0.31131 Eigenvalues --- 0.31264 0.31441 0.31988 0.33279 0.33289 Eigenvalues --- 0.33308 0.33327 0.33334 0.33344 0.33359 Eigenvalues --- 0.33372 0.33388 0.33431 0.33465 0.33487 Eigenvalues --- 0.33507 0.33510 0.33514 0.33535 0.33565 Eigenvalues --- 0.33580 0.33584 0.33594 0.33610 0.33612 Eigenvalues --- 0.33617 0.33623 0.33628 0.33635 0.33646 Eigenvalues --- 0.33652 0.33653 0.33655 0.33666 0.33675 Eigenvalues --- 0.33681 0.33697 0.33705 0.33707 0.33712 Eigenvalues --- 0.33717 0.33723 0.33727 0.33730 0.33736 Eigenvalues --- 0.33741 0.33743 0.33746 0.33749 0.33753 Eigenvalues --- 0.33760 0.33765 0.33773 0.33778 0.33785 Eigenvalues --- 0.33788 0.33795 0.33809 0.33817 0.33824 Eigenvalues --- 0.33829 0.33871 0.33921 0.33923 0.33948 Eigenvalues --- 0.33977 0.33983 0.34000 0.34088 0.34099 Eigenvalues --- 0.34211 0.34228 0.34364 0.34406 0.34444 Eigenvalues --- 0.34452 0.34460 0.34467 0.34472 0.34473 Eigenvalues --- 0.34473 0.34476 0.34481 0.34518 0.34527 Eigenvalues --- 0.34532 0.34538 0.34542 0.34591 0.34704 Eigenvalues --- 0.35601 0.37090 0.37595 0.38000 0.38884 Eigenvalues --- 0.38986 0.39203 0.39308 0.39397 0.39534 Eigenvalues --- 0.39708 0.39758 0.39829 0.40002 0.40326 Eigenvalues --- 0.40382 0.40853 0.42065 0.42326 0.42430 Eigenvalues --- 0.42470 0.42510 0.42627 0.42652 0.42759 Eigenvalues --- 0.43050 0.43969 0.44038 0.44061 0.44091 Eigenvalues --- 0.44164 0.44243 0.44319 0.44411 0.44525 Eigenvalues --- 0.44599 0.44629 0.44664 0.44678 0.44695 Eigenvalues --- 0.44720 0.44760 0.45149 0.45256 0.45334 Eigenvalues --- 0.45340 0.45348 0.45424 0.45481 0.45502 Eigenvalues --- 0.47579 0.50971 0.61030 0.65386 0.86696 Eigenvalues --- 0.97492 1.19234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-3.02842615D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=T DC= -8.77D-04 SmlDif= 1.00D-05 RMS Error= 0.8219963467D-03 NUsed= 4 EDIIS=T EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22590 0.21881 0.23930 0.31598 Iteration 1 RMS(Cart)= 0.03336164 RMS(Int)= 0.00012477 Iteration 2 RMS(Cart)= 0.00032913 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000121 ITry= 1 IFail=0 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59970 -0.00063 0.00433 -0.00060 0.00373 4.60343 R2 3.52183 -0.00024 0.00266 -0.00070 0.00196 3.52378 R3 3.52781 0.00067 0.00294 -0.00056 0.00238 3.53019 R4 4.30839 0.00026 0.00828 -0.00120 0.00707 4.31546 R5 4.30172 0.00066 0.00423 -0.00054 0.00368 4.30541 R6 3.51899 0.00052 0.00207 -0.00011 0.00196 3.52095 R7 3.51359 0.00132 0.00239 0.00010 0.00249 3.51608 R8 4.72620 0.00110 0.01272 -0.00234 0.01038 4.73658 R9 2.68518 0.00008 0.00036 -0.00024 0.00012 2.68530 R10 2.67878 -0.00040 -0.00017 -0.00025 -0.00042 2.67836 R11 2.65038 -0.00008 0.00029 -0.00015 0.00015 2.65052 R12 2.85767 0.00016 -0.00051 -0.00001 -0.00052 2.85715 R13 2.06041 0.00003 -0.00002 0.00006 0.00003 2.06044 R14 2.63564 0.00016 0.00013 0.00003 0.00016 2.63581 R15 2.64076 0.00009 -0.00016 0.00010 -0.00006 2.64070 R16 2.85599 -0.00014 -0.00020 -0.00008 -0.00028 2.85571 R17 2.06025 0.00003 0.00000 0.00004 0.00004 2.06029 R18 2.64263 -0.00010 0.00002 -0.00006 -0.00004 2.64259 R19 2.84050 -0.00006 -0.00014 -0.00038 -0.00052 2.83998 R20 2.07266 0.00006 -0.00009 0.00020 0.00011 2.07277 R21 2.06843 0.00029 0.00040 0.00007 0.00048 2.06890 R22 2.06506 0.00061 0.00061 0.00011 0.00073 2.06579 R23 2.07938 0.00021 0.00037 0.00009 0.00046 2.07983 R24 2.07312 0.00018 0.00031 0.00007 0.00038 2.07350 R25 2.07407 0.00019 0.00033 0.00008 0.00040 2.07448 R26 2.06316 0.00041 0.00034 0.00007 0.00041 2.06357 R27 2.06933 0.00022 0.00038 0.00006 0.00043 2.06976 R28 2.07469 0.00023 0.00022 0.00012 0.00034 2.07503 R29 2.66564 -0.00023 0.00056 -0.00043 0.00013 2.66577 R30 2.69311 0.00052 0.00018 -0.00027 -0.00009 2.69302 R31 2.65305 -0.00013 -0.00009 0.00004 -0.00005 2.65300 R32 2.84997 -0.00027 -0.00028 -0.00005 -0.00033 2.84964 R33 2.06134 0.00002 0.00002 0.00003 0.00005 2.06139 R34 2.63212 -0.00011 0.00009 0.00004 0.00013 2.63225 R35 2.64759 -0.00014 -0.00031 0.00014 -0.00018 2.64741 R36 2.85670 -0.00012 -0.00016 -0.00009 -0.00025 2.85645 R37 2.06114 0.00003 0.00003 0.00003 0.00006 2.06120 R38 2.63985 -0.00002 0.00031 -0.00011 0.00020 2.64005 R39 2.86136 -0.00024 -0.00019 -0.00032 -0.00050 2.86086 R40 2.06009 0.00018 0.00037 0.00018 0.00055 2.06064 R41 2.07151 0.00014 0.00031 0.00009 0.00040 2.07191 R42 2.07398 0.00017 -0.00003 0.00018 0.00016 2.07414 R43 2.07778 0.00020 0.00035 0.00008 0.00043 2.07821 R44 2.07648 0.00021 0.00033 0.00010 0.00042 2.07690 R45 2.07233 0.00018 0.00029 0.00007 0.00037 2.07269 R46 2.07376 -0.00023 -0.00006 0.00016 0.00010 2.07386 R47 2.07130 0.00025 0.00034 0.00010 0.00043 2.07174 R48 2.07904 0.00041 0.00029 0.00008 0.00038 2.07942 R49 2.66672 0.00042 0.00033 -0.00009 0.00024 2.66697 R50 2.69550 -0.00038 -0.00033 -0.00014 -0.00047 2.69504 R51 2.65129 0.00000 0.00012 -0.00003 0.00008 2.65137 R52 2.84712 -0.00002 -0.00027 0.00002 -0.00025 2.84687 R53 2.06252 0.00002 -0.00001 0.00004 0.00003 2.06254 R54 2.63362 0.00002 0.00011 0.00001 0.00012 2.63373 R55 2.64641 -0.00007 -0.00006 0.00003 -0.00003 2.64637 R56 2.85726 -0.00015 -0.00022 -0.00007 -0.00030 2.85697 R57 2.06175 0.00003 0.00002 0.00004 0.00005 2.06181 R58 2.64193 -0.00007 0.00008 -0.00005 0.00003 2.64197 R59 2.86389 -0.00027 -0.00025 -0.00026 -0.00050 2.86339 R60 2.07521 0.00025 0.00035 0.00011 0.00046 2.07567 R61 2.07514 0.00010 0.00020 0.00010 0.00030 2.07545 R62 2.06263 0.00011 0.00026 0.00015 0.00040 2.06304 R63 2.07947 0.00021 0.00036 0.00009 0.00045 2.07992 R64 2.07525 0.00020 0.00034 0.00008 0.00042 2.07567 R65 2.07319 0.00019 0.00029 0.00009 0.00037 2.07357 R66 2.07508 0.00024 0.00021 0.00016 0.00037 2.07545 R67 2.07248 0.00018 0.00032 0.00007 0.00039 2.07287 R68 2.07656 0.00021 0.00032 0.00010 0.00042 2.07698 R69 2.69030 0.00033 0.00018 -0.00023 -0.00005 2.69025 R70 2.68589 0.00093 0.00012 0.00020 0.00032 2.68621 R71 2.64734 -0.00023 0.00008 -0.00013 -0.00006 2.64729 R72 2.86335 -0.00017 0.00000 -0.00024 -0.00024 2.86311 R73 2.06126 0.00005 0.00002 0.00005 0.00006 2.06132 R74 2.64019 -0.00038 -0.00014 -0.00002 -0.00016 2.64003 R75 2.63971 -0.00017 0.00009 -0.00002 0.00007 2.63978 R76 2.85712 -0.00013 -0.00024 -0.00007 -0.00030 2.85682 R77 2.06161 0.00002 -0.00001 0.00004 0.00003 2.06164 R78 2.64685 0.00006 0.00014 -0.00003 0.00011 2.64696 R79 2.85460 -0.00055 -0.00042 -0.00033 -0.00075 2.85386 R80 2.07530 0.00017 0.00023 0.00017 0.00040 2.07569 R81 2.07365 0.00022 0.00036 0.00006 0.00041 2.07407 R82 2.07466 0.00019 0.00029 0.00008 0.00037 2.07503 R83 2.07409 0.00019 0.00031 0.00008 0.00039 2.07448 R84 2.08042 0.00021 0.00035 0.00009 0.00044 2.08086 R85 2.07405 0.00021 0.00033 0.00008 0.00041 2.07446 R86 2.07300 -0.00008 -0.00025 0.00019 -0.00006 2.07293 R87 2.06849 0.00019 0.00048 0.00000 0.00048 2.06897 R88 2.06633 -0.00005 0.00053 -0.00010 0.00043 2.06676 R89 2.07372 0.00018 0.00031 0.00008 0.00038 2.07410 R90 2.85707 -0.00017 -0.00026 -0.00008 -0.00035 2.85672 R91 2.07985 0.00021 0.00036 0.00009 0.00045 2.08030 R92 2.07457 0.00020 0.00034 0.00008 0.00042 2.07499 R93 2.63553 -0.00011 0.00008 0.00007 0.00015 2.63568 R94 2.63999 -0.00020 -0.00021 0.00014 -0.00008 2.63991 R95 2.65245 0.00002 0.00010 -0.00008 0.00001 2.65246 R96 2.06142 0.00004 0.00000 0.00005 0.00005 2.06148 R97 2.06134 0.00003 0.00000 0.00004 0.00004 2.06138 R98 2.64345 -0.00028 0.00008 -0.00011 -0.00003 2.64342 R99 2.68615 0.00125 0.00089 -0.00034 0.00055 2.68671 R100 2.85863 -0.00044 -0.00048 -0.00018 -0.00066 2.85797 R101 2.70033 -0.00056 -0.00022 -0.00039 -0.00061 2.69972 R102 2.86538 -0.00039 -0.00038 -0.00023 -0.00061 2.86477 R103 3.50616 0.00103 0.00285 -0.00075 0.00210 3.50825 R104 2.07547 0.00007 0.00007 0.00020 0.00027 2.07574 R105 2.07338 0.00025 0.00027 0.00009 0.00036 2.07374 R106 2.06803 0.00012 0.00075 -0.00002 0.00073 2.06876 R107 2.07435 0.00030 0.00019 0.00020 0.00039 2.07474 R108 2.07253 0.00017 0.00033 0.00007 0.00040 2.07293 R109 2.07689 0.00026 0.00041 0.00008 0.00049 2.07738 R110 4.33477 -0.00004 0.00107 -0.00046 0.00061 4.33538 R111 3.50234 0.00022 0.00161 -0.00006 0.00155 3.50390 R112 4.36544 0.00094 0.00832 -0.00270 0.00562 4.37106 R113 2.69127 -0.00018 -0.00001 -0.00023 -0.00024 2.69103 R114 2.68368 -0.00043 -0.00050 0.00026 -0.00024 2.68344 R115 3.50240 0.00123 0.00343 -0.00117 0.00226 3.50466 R116 3.54873 0.00160 0.00382 -0.00110 0.00272 3.55145 R117 2.64121 0.00002 0.00025 -0.00010 0.00015 2.64135 R118 2.85294 -0.00012 -0.00010 -0.00021 -0.00030 2.85264 R119 2.65123 -0.00002 0.00012 -0.00005 0.00006 2.65129 R120 2.85226 -0.00030 -0.00045 -0.00006 -0.00051 2.85175 R121 2.69287 0.00150 0.00119 -0.00065 0.00054 2.69341 R122 2.68537 -0.00017 0.00062 -0.00062 0.00000 2.68538 R123 2.68617 0.00150 0.00096 -0.00034 0.00062 2.68679 R124 2.69346 0.00024 0.00060 -0.00044 0.00016 2.69362 R125 2.06151 0.00002 -0.00002 0.00005 0.00002 2.06154 R126 2.64316 0.00008 0.00002 0.00003 0.00005 2.64320 R127 2.06861 0.00030 0.00041 0.00011 0.00051 2.06913 R128 2.07226 0.00022 0.00038 0.00004 0.00042 2.07269 R129 2.07266 0.00017 0.00031 0.00012 0.00043 2.07310 R130 2.63640 0.00007 0.00014 -0.00002 0.00012 2.63652 R131 2.06130 0.00001 -0.00003 0.00005 0.00002 2.06132 R132 2.07264 0.00030 0.00009 0.00010 0.00018 2.07282 R133 2.07189 0.00016 0.00025 0.00013 0.00038 2.07228 R134 2.06459 0.00006 0.00039 0.00007 0.00046 2.06505 R135 2.64144 -0.00011 0.00014 -0.00011 0.00003 2.64147 R136 2.85968 -0.00073 -0.00029 -0.00037 -0.00066 2.85902 R137 2.65198 -0.00033 -0.00005 -0.00009 -0.00014 2.65184 R138 2.85952 -0.00036 -0.00046 -0.00010 -0.00056 2.85896 R139 2.65218 -0.00018 -0.00004 -0.00010 -0.00014 2.65204 R140 2.85300 -0.00074 -0.00068 -0.00012 -0.00080 2.85220 R141 2.64515 -0.00029 0.00009 -0.00011 -0.00002 2.64513 R142 2.85410 -0.00037 -0.00051 -0.00009 -0.00060 2.85350 R143 2.85691 -0.00016 -0.00024 -0.00007 -0.00031 2.85660 R144 2.05935 0.00000 0.00000 0.00004 0.00004 2.05939 R145 2.63655 -0.00020 -0.00018 0.00020 0.00002 2.63657 R146 2.07292 -0.00021 -0.00044 0.00036 -0.00008 2.07284 R147 2.06848 0.00017 0.00029 0.00009 0.00039 2.06887 R148 2.07216 -0.00009 0.00068 -0.00001 0.00067 2.07282 R149 2.63514 -0.00027 -0.00014 0.00018 0.00004 2.63518 R150 2.06043 0.00004 0.00002 0.00005 0.00007 2.06050 R151 2.06919 0.00047 0.00049 0.00016 0.00065 2.06984 R152 2.07287 0.00017 0.00018 0.00011 0.00029 2.07316 R153 2.06581 0.00041 0.00093 0.00003 0.00096 2.06677 R154 2.06008 0.00005 0.00001 0.00006 0.00007 2.06015 R155 2.63474 -0.00028 -0.00025 0.00015 -0.00010 2.63464 R156 2.06364 0.00017 0.00057 0.00014 0.00070 2.06434 R157 2.07203 0.00028 0.00036 0.00009 0.00045 2.07248 R158 2.07131 -0.00027 0.00008 0.00017 0.00025 2.07156 R159 2.63578 -0.00032 -0.00023 0.00020 -0.00003 2.63575 R160 2.06035 0.00003 -0.00002 0.00006 0.00004 2.06039 R161 2.06992 0.00018 -0.00033 0.00036 0.00003 2.06995 R162 2.07133 0.00025 0.00040 0.00009 0.00049 2.07183 R163 2.07167 0.00021 0.00081 0.00004 0.00085 2.07252 R164 2.07651 0.00020 0.00032 0.00009 0.00041 2.07692 R165 2.07860 0.00020 0.00034 0.00009 0.00044 2.07904 R166 2.07271 0.00018 0.00029 0.00007 0.00036 2.07307 R167 2.85390 -0.00016 -0.00017 -0.00010 -0.00027 2.85363 R168 2.85523 -0.00014 -0.00021 -0.00009 -0.00030 2.85493 R169 2.08032 0.00021 0.00031 0.00009 0.00040 2.08072 R170 2.07408 0.00018 0.00033 0.00007 0.00040 2.07448 R171 2.07301 0.00017 0.00029 0.00007 0.00036 2.07337 R172 2.07930 0.00020 0.00034 0.00009 0.00043 2.07974 R173 2.07450 0.00019 0.00033 0.00008 0.00041 2.07491 R174 2.07287 0.00018 0.00028 0.00008 0.00036 2.07323 A1 2.38960 0.00007 0.00226 0.00106 0.00332 2.39292 A2 1.65119 0.00022 -0.00108 0.00095 -0.00012 1.65106 A3 1.56375 0.00019 0.00192 -0.00045 0.00146 1.56521 A4 1.80280 -0.00010 0.00015 -0.00141 -0.00126 1.80153 A5 1.77680 -0.00037 -0.00422 0.00157 -0.00265 1.77415 A6 2.40494 0.00012 0.00304 -0.00174 0.00130 2.40625 A7 2.47253 -0.00125 -0.00054 0.00080 0.00025 2.47278 A8 1.69244 0.00070 0.00058 0.00207 0.00265 1.69509 A9 1.83994 0.00081 0.00021 0.00165 0.00185 1.84179 A10 2.01628 -0.00121 -0.00550 0.00128 -0.00421 2.01207 A11 1.42607 0.00006 -0.00197 -0.00098 -0.00296 1.42311 A12 2.12395 0.00067 0.00055 0.00042 0.00098 2.12493 A13 2.07936 -0.00045 0.00163 -0.00142 0.00022 2.07958 A14 2.12110 0.00010 -0.00183 0.00126 -0.00057 2.12052 A15 2.08171 0.00033 -0.00014 0.00010 -0.00004 2.08167 A16 2.07293 -0.00016 -0.00037 0.00024 -0.00013 2.07280 A17 2.16927 0.00009 0.00059 -0.00049 0.00010 2.16936 A18 2.04092 0.00007 -0.00022 0.00025 0.00003 2.04095 A19 2.06258 0.00004 -0.00016 0.00007 -0.00009 2.06249 A20 2.14128 -0.00017 0.00016 -0.00031 -0.00015 2.14113 A21 2.07923 0.00013 0.00001 0.00023 0.00024 2.07947 A22 2.05284 0.00020 0.00028 0.00009 0.00037 2.05321 A23 2.11590 -0.00007 -0.00017 -0.00001 -0.00017 2.11573 A24 2.11412 -0.00013 -0.00012 -0.00010 -0.00022 2.11390 A25 2.08475 0.00010 0.00044 0.00002 0.00046 2.08521 A26 2.13232 -0.00014 -0.00060 0.00003 -0.00057 2.13175 A27 2.06611 0.00004 0.00016 -0.00006 0.00011 2.06622 A28 2.08528 -0.00006 0.00067 -0.00015 0.00052 2.08579 A29 2.13247 -0.00022 -0.00120 0.00014 -0.00106 2.13141 A30 2.06544 0.00028 0.00053 0.00001 0.00054 2.06598 A31 1.94381 0.00002 0.00071 -0.00027 0.00044 1.94426 A32 1.92047 -0.00016 -0.00001 -0.00023 -0.00025 1.92022 A33 1.95521 0.00012 -0.00094 0.00034 -0.00060 1.95461 A34 1.89324 0.00005 0.00026 0.00006 0.00031 1.89355 A35 1.87343 -0.00010 0.00012 0.00004 0.00016 1.87360 A36 1.87504 0.00008 -0.00013 0.00008 -0.00005 1.87499 A37 1.93254 0.00004 0.00011 0.00007 0.00018 1.93272 A38 1.94058 -0.00001 0.00026 -0.00012 0.00014 1.94072 A39 1.93980 0.00001 0.00028 -0.00012 0.00017 1.93997 A40 1.87860 -0.00002 -0.00035 0.00007 -0.00028 1.87833 A41 1.87428 -0.00003 -0.00029 0.00005 -0.00024 1.87404 A42 1.89558 0.00001 -0.00006 0.00006 0.00000 1.89558 A43 1.93295 0.00011 -0.00035 -0.00010 -0.00045 1.93250 A44 1.94370 -0.00009 0.00036 -0.00027 0.00009 1.94378 A45 1.93564 -0.00006 0.00010 -0.00003 0.00007 1.93571 A46 1.89300 -0.00002 -0.00058 0.00026 -0.00032 1.89268 A47 1.86841 0.00005 0.00034 0.00023 0.00056 1.86897 A48 1.88770 0.00000 0.00012 -0.00005 0.00007 1.88777 A49 2.16978 -0.00099 -0.00019 -0.00055 -0.00074 2.16904 A50 2.02380 0.00129 0.00074 0.00035 0.00110 2.02489 A51 2.08750 -0.00031 -0.00054 0.00021 -0.00033 2.08717 A52 2.07805 0.00034 0.00034 0.00003 0.00037 2.07842 A53 2.16572 -0.00045 0.00022 -0.00072 -0.00049 2.16523 A54 2.03929 0.00010 -0.00061 0.00068 0.00007 2.03936 A55 2.06614 0.00003 -0.00001 0.00004 0.00003 2.06617 A56 2.13539 -0.00012 -0.00013 -0.00020 -0.00033 2.13505 A57 2.08165 0.00009 0.00014 0.00016 0.00030 2.08195 A58 2.05574 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-0.00108 0.00127 0.00019 -0.02637 D394 3.09311 0.00002 -0.00077 0.00003 -0.00074 3.09237 D395 -3.13391 -0.00003 -0.00171 0.00127 -0.00044 -3.13435 D396 -0.01425 -0.00007 -0.00140 0.00003 -0.00137 -0.01561 D397 -1.43857 0.00004 0.00198 -0.00017 0.00181 -1.43676 D398 0.64090 0.00003 0.00183 -0.00012 0.00171 0.64261 D399 2.75856 0.00004 0.00206 -0.00021 0.00186 2.76042 D400 1.66961 -0.00004 0.00051 -0.00063 -0.00012 1.66950 D401 -2.53410 -0.00005 0.00036 -0.00057 -0.00021 -2.53432 D402 -0.41644 -0.00004 0.00059 -0.00066 -0.00007 -0.41651 D403 1.73897 -0.00003 0.00162 -0.00118 0.00044 1.73941 D404 -2.46477 -0.00003 0.00151 -0.00112 0.00039 -2.46438 D405 -0.35144 -0.00002 0.00176 -0.00119 0.00057 -0.35086 D406 -1.37978 0.00001 0.00129 0.00011 0.00140 -1.37838 D407 0.69966 0.00001 0.00118 0.00017 0.00135 0.70102 D408 2.81300 0.00002 0.00144 0.00009 0.00154 2.81453 Item Value Threshold Converged? Maximum Force 0.004157 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.195015 0.001800 NO RMS Displacement 0.033434 0.001200 NO Predicted change in Energy=-2.967786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 22:58:06 2016, MaxMem= 2147483648 cpu: 80.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.88D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.511545 0.112385 1.701285 2 15 0 3.398153 0.725144 1.248958 3 14 0 1.679442 -0.762419 1.094209 4 6 0 -1.192892 1.646691 2.512948 5 6 0 -2.509243 1.620587 3.047533 6 6 0 -3.039445 2.798766 3.593483 7 1 0 -4.054630 2.770863 3.990287 8 6 0 -2.328277 3.998076 3.630697 9 6 0 -1.033865 4.000804 3.104190 10 1 0 -0.450553 4.921770 3.119293 11 6 0 -0.454751 2.856139 2.547520 12 6 0 -3.401201 0.399811 3.056097 13 1 0 -3.116620 -0.298151 3.852946 14 1 0 -4.443130 0.697972 3.211366 15 1 0 -3.354671 -0.147797 2.111124 16 6 0 -2.947916 5.259284 4.186632 17 1 0 -3.379057 5.870331 3.379132 18 1 0 -3.754012 5.026846 4.893836 19 1 0 -2.198572 5.875833 4.699897 20 6 0 0.943076 2.954977 2.004489 21 1 0 0.991182 2.560997 0.987180 22 1 0 1.293640 3.992544 1.991170 23 1 0 1.642154 2.365287 2.612184 24 6 0 -0.865651 -1.227018 2.954437 25 6 0 -1.693993 -2.342850 2.712073 26 6 0 -1.817716 -3.329112 3.703504 27 1 0 -2.456809 -4.189817 3.501815 28 6 0 -1.153621 -3.244861 4.925030 29 6 0 -0.336302 -2.129247 5.148757 30 1 0 0.199815 -2.041291 6.094568 31 6 0 -0.170584 -1.122758 4.194145 32 6 0 -2.492171 -2.543528 1.448507 33 1 0 -2.131798 -1.931593 0.621022 34 1 0 -2.456590 -3.593593 1.135126 35 1 0 -3.545797 -2.281660 1.609732 36 6 0 -1.289820 -4.324216 5.974451 37 1 0 -0.328733 -4.831726 6.142313 38 1 0 -1.604367 -3.899870 6.938245 39 1 0 -2.025980 -5.079324 5.672955 40 6 0 0.753461 0.029435 4.526545 41 1 0 0.211045 0.982567 4.567750 42 1 0 1.235005 -0.138211 5.497069 43 1 0 1.546647 0.143602 3.772450 44 6 0 3.935855 2.405159 0.648986 45 6 0 3.315910 3.171245 -0.361234 46 6 0 3.780736 4.466513 -0.634647 47 1 0 3.288182 5.042035 -1.420414 48 6 0 4.859414 5.028588 0.045764 49 6 0 5.484637 4.249919 1.027544 50 1 0 6.339250 4.659532 1.568162 51 6 0 5.044996 2.962785 1.350960 52 6 0 2.197375 2.655321 -1.228553 53 1 0 1.341528 3.343577 -1.210902 54 1 0 2.533478 2.570761 -2.270715 55 1 0 1.843539 1.671429 -0.914559 56 6 0 5.332433 6.434215 -0.247719 57 1 0 4.983130 7.136334 0.524574 58 1 0 6.429377 6.488350 -0.263925 59 1 0 4.952990 6.786261 -1.215251 60 6 0 5.786595 2.210989 2.437600 61 1 0 6.249447 1.293608 2.049781 62 1 0 6.573093 2.841983 2.869448 63 1 0 5.101648 1.900900 3.239278 64 6 0 4.758597 -0.441357 0.748557 65 6 0 5.181377 -1.419881 1.692185 66 6 0 6.169855 -2.344192 1.330200 67 1 0 6.477268 -3.092560 2.061840 68 6 0 6.782517 -2.326418 0.074787 69 6 0 6.391851 -1.330777 -0.823791 70 1 0 6.867648 -1.283228 -1.804390 71 6 0 5.396025 -0.393395 -0.521084 72 6 0 4.617839 -1.502276 3.096156 73 1 0 3.579098 -1.859340 3.091152 74 1 0 5.219443 -2.186296 3.708367 75 1 0 4.604830 -0.511614 3.569608 76 6 0 7.817323 -3.360697 -0.305832 77 1 0 8.369478 -3.713086 0.575099 78 1 0 7.342551 -4.239524 -0.769267 79 1 0 8.537079 -2.955682 -1.029012 80 6 0 5.054290 0.627387 -1.580287 81 1 0 5.423504 1.623628 -1.307371 82 1 0 5.499427 0.339785 -2.538324 83 1 0 3.972521 0.706670 -1.720398 84 1 0 -5.180823 6.410096 -3.299786 85 6 0 -5.298689 5.533233 -3.949304 86 6 0 -4.730689 4.292388 -3.298960 87 1 0 -4.784559 5.751440 -4.897943 88 1 0 -6.365720 5.408971 -4.176657 89 6 0 -3.745784 4.375059 -2.314874 90 6 0 -5.162118 3.017425 -3.672977 91 6 0 -3.185847 3.243980 -1.700640 92 1 0 -3.408383 5.360108 -1.989490 93 1 0 -5.938147 2.918783 -4.433218 94 6 0 -4.625780 1.854122 -3.111009 95 6 0 -3.617452 1.950642 -2.103567 96 6 0 -2.170330 3.512438 -0.612553 97 6 0 -5.167550 0.527685 -3.606210 98 15 0 -2.987396 0.304909 -1.519495 99 1 0 -1.143033 3.339053 -0.960626 100 1 0 -2.241820 4.554793 -0.276968 101 1 0 -2.308988 2.871688 0.264184 102 1 0 -5.722467 -0.001278 -2.820298 103 1 0 -5.839689 0.685026 -4.458717 104 1 0 -4.352206 -0.140867 -3.917196 105 14 0 -0.942776 0.526323 -0.502740 106 6 0 -4.395461 -0.454158 -0.581859 107 15 0 0.497387 -1.191172 -1.074061 108 6 0 -4.665933 -1.832339 -0.817072 109 6 0 -5.255287 0.270721 0.285145 110 6 0 1.644640 -0.827717 -2.485158 111 6 0 -0.083990 -2.941526 -1.434907 112 6 0 -5.747024 -2.445643 -0.177705 113 6 0 -3.808960 -2.676971 -1.728628 114 6 0 -6.328110 -0.392858 0.899253 115 6 0 -5.073973 1.735049 0.601686 116 6 0 2.791826 -1.666185 -2.596476 117 6 0 1.443016 0.198749 -3.446963 118 6 0 0.045815 -4.013867 -0.510400 119 6 0 -0.683571 -3.202905 -2.701380 120 1 0 -5.932969 -3.503518 -0.368573 121 6 0 -6.591487 -1.747102 0.691402 122 1 0 -2.801628 -2.811095 -1.320982 123 1 0 -4.248308 -3.673010 -1.862376 124 1 0 -3.687011 -2.205887 -2.711834 125 1 0 -6.973711 0.175135 1.570395 126 1 0 -5.395283 2.371156 -0.232158 127 1 0 -5.657685 2.007394 1.489180 128 1 0 -4.025711 1.972540 0.798922 129 6 0 3.687989 -1.464117 -3.650006 130 6 0 3.114219 -2.780740 -1.625506 131 6 0 2.400320 0.375650 -4.457659 132 6 0 0.239455 1.114324 -3.491963 133 6 0 -0.446125 -5.281507 -0.857696 134 6 0 0.726399 -3.905021 0.832359 135 6 0 -1.119009 -4.498138 -3.004765 136 6 0 -0.943463 -2.139521 -3.741470 137 6 0 -7.740519 -2.443934 1.383662 138 1 0 4.560672 -2.113339 -3.717537 139 6 0 3.524575 -0.439758 -4.583069 140 1 0 2.393837 -3.604054 -1.705450 141 1 0 4.119433 -3.169498 -1.817838 142 1 0 3.101894 -2.425932 -0.587657 143 1 0 2.240835 1.171586 -5.185639 144 1 0 0.265781 1.863034 -2.692930 145 1 0 0.208694 1.646561 -4.450784 146 1 0 -0.702565 0.569140 -3.384634 147 1 0 -0.348244 -6.088951 -0.131780 148 6 0 -1.026881 -5.552152 -2.095936 149 1 0 0.288234 -3.133266 1.469345 150 1 0 0.653760 -4.856644 1.372645 151 1 0 1.787701 -3.654450 0.720326 152 1 0 -1.574079 -4.674066 -3.979823 153 1 0 -0.016181 -1.764154 -4.187661 154 1 0 -1.572433 -2.542983 -4.543733 155 1 0 -1.476781 -1.292717 -3.292796 156 1 0 -8.364125 -2.989928 0.661903 157 1 0 -7.373059 -3.179026 2.115103 158 1 0 -8.377090 -1.726532 1.916177 159 6 0 4.554381 -0.198682 -5.660900 160 6 0 -1.563861 -6.923535 -2.432626 161 1 0 5.390050 0.401396 -5.268574 162 1 0 4.974164 -1.144245 -6.028037 163 1 0 4.123941 0.347157 -6.509773 164 1 0 -2.656866 -6.955660 -2.308059 165 1 0 -1.346683 -7.188815 -3.475725 166 1 0 -1.130467 -7.691087 -1.779422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304943 0.0219626 0.0205867 Leave Link 202 at Wed May 11 22:58:21 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.9557657654 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= 166 NActive= 166 NUniq= 166 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= -0.4559281121 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.4998376532 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 22:58:31 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.80D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2872720895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1894 1899 1899 1905 1909 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 23:14:47 2016, MaxMem= 2147483648 cpu: 7692.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 23:15:04 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006132 -0.002710 0.000750 Ang= -0.77 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19974666715 Leave Link 401 at Wed May 11 23:16:35 2016, MaxMem= 2147483648 cpu: 609.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89228200534 DIIS: error= 8.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89228200534 IErMin= 1 ErrMin= 8.48D-04 ErrMax= 8.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=4.64D-03 OVMax= 1.14D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.08D-05 CP: 1.00D+00 E= -4739.89708410962 Delta-E= -0.004802104282 Rises=F Damp=F DIIS: error= 8.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89708410962 IErMin= 2 ErrMin= 8.51D-05 ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 2.97D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-02 0.991D+00 Coeff: 0.859D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.08D-06 MaxDP=1.20D-03 DE=-4.80D-03 OVMax= 3.81D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 9.98D-01 E= -4739.89693503323 Delta-E= 0.000149076397 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89708410962 IErMin= 2 ErrMin= 8.51D-05 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 2.93D-05 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 Coeff-Com: -0.149D-02 0.708D+00 0.294D+00 Coeff-En: 0.000D+00 0.791D+00 0.209D+00 Coeff: -0.598D-03 0.757D+00 0.243D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=7.70D-04 DE= 1.49D-04 OVMax= 2.61D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -4739.89786896345 Delta-E= -0.000933930227 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89786896345 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=7.70D-04 DE=-9.34D-04 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -4739.89786785362 Delta-E= 0.000001109838 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89786896345 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D+00 0.479D+00 Coeff: 0.521D+00 0.479D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=7.66D-04 DE= 1.11D-06 OVMax= 2.31D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 9.77D-01 E= -4739.89787151757 Delta-E= -0.000003663954 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89787151757 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D+00 0.440D+00 0.427D+00 Coeff: 0.133D+00 0.440D+00 0.427D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=6.69D-04 DE=-3.66D-06 OVMax= 1.69D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 9.99D-01 4.72D-01 E= -4739.89788962712 Delta-E= -0.000018109553 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89788962712 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-02 0.269D+00 0.353D+00 0.371D+00 Coeff: 0.696D-02 0.269D+00 0.353D+00 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.49D-04 DE=-1.81D-05 OVMax= 6.90D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 1.00D+00 1.00D+00 5.70D-01 3.83D-01 E= -4739.89789454792 Delta-E= -0.000004920796 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89789454792 IErMin= 5 ErrMin= 6.52D-06 ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.155D+00 0.213D+00 0.262D+00 0.376D+00 Coeff: -0.544D-02 0.155D+00 0.213D+00 0.262D+00 0.376D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=7.00D-05 DE=-4.92D-06 OVMax= 1.36D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.00D+00 5.58D-01 4.41D-01 5.92D-01 E= -4739.89789484837 Delta-E= -0.000000300453 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89789484837 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.821D-01 0.115D+00 0.148D+00 0.268D+00 0.392D+00 Coeff: -0.443D-02 0.821D-01 0.115D+00 0.148D+00 0.268D+00 0.392D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=1.70D-05 DE=-3.00D-07 OVMax= 4.26D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 1.00D+00 5.56D-01 4.33D-01 6.11D-01 CP: 7.04D-01 E= -4739.89789487788 Delta-E= -0.000000029504 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89789487788 IErMin= 7 ErrMin= 8.45D-07 ErrMax= 8.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.362D-01 0.508D-01 0.670D-01 0.136D+00 0.282D+00 Coeff-Com: 0.431D+00 Coeff: -0.227D-02 0.362D-01 0.508D-01 0.670D-01 0.136D+00 0.282D+00 Coeff: 0.431D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=6.65D-06 DE=-2.95D-08 OVMax= 2.69D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 1.00D+00 1.00D+00 5.58D-01 4.33D-01 5.98D-01 CP: 7.22D-01 5.90D-01 E= -4739.89789488160 Delta-E= -0.000000003729 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89789488160 IErMin= 8 ErrMin= 5.32D-07 ErrMax= 5.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-03 0.137D-01 0.192D-01 0.260D-01 0.576D-01 0.150D+00 Coeff-Com: 0.353D+00 0.381D+00 Coeff: -0.977D-03 0.137D-01 0.192D-01 0.260D-01 0.576D-01 0.150D+00 Coeff: 0.353D+00 0.381D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.73D-06 DE=-3.73D-09 OVMax= 1.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.00D+00 5.58D-01 4.33D-01 6.03D-01 CP: 7.22D-01 7.10D-01 5.12D-01 E= -4739.89789488270 Delta-E= -0.000000001095 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89789488270 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.317D-02 0.442D-02 0.630D-02 0.167D-01 0.581D-01 Coeff-Com: 0.183D+00 0.291D+00 0.438D+00 Coeff: -0.286D-03 0.317D-02 0.442D-02 0.630D-02 0.167D-01 0.581D-01 Coeff: 0.183D+00 0.291D+00 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.12D-06 DE=-1.10D-09 OVMax= 2.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 1.00D+00 5.57D-01 4.33D-01 6.02D-01 CP: 7.22D-01 6.93D-01 6.01D-01 6.68D-01 E= -4739.89789488331 Delta-E= -0.000000000608 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89789488331 IErMin=10 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.107D-02 0.149D-02 0.219D-02 0.653D-02 0.261D-01 Coeff-Com: 0.916D-01 0.161D+00 0.296D+00 0.414D+00 Coeff: -0.119D-03 0.107D-02 0.149D-02 0.219D-02 0.653D-02 0.261D-01 Coeff: 0.916D-01 0.161D+00 0.296D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=3.52D-07 DE=-6.08D-10 OVMax= 9.67D-07 SCF Done: E(RB97D) = -4739.89789488 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0031 KE= 4.725059840768D+03 PE=-4.486179599853D+04 EE= 1.852633842523D+04 Leave Link 502 at Wed May 11 23:33:45 2016, MaxMem= 2147483648 cpu: 8009.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed May 11 23:34:00 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed May 11 23:34:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed May 11 23:37:11 2016, MaxMem= 2147483648 cpu: 1337.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.61629450D-01-4.39345620D-01-1.32425015D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000122617 0.000220576 -0.000274212 2 15 -0.000400087 0.000015559 0.000292973 3 14 0.000258769 -0.000118354 -0.000078250 4 6 0.000108892 0.000004134 0.000285986 5 6 -0.000093223 0.000004330 0.000003820 6 6 -0.000092578 0.000014409 -0.000071116 7 1 0.000009465 -0.000029355 -0.000000660 8 6 -0.000004566 -0.000086490 0.000004768 9 6 0.000032723 0.000053834 0.000084878 10 1 0.000028029 0.000003947 0.000011853 11 6 -0.000126256 0.000024434 -0.000138459 12 6 -0.000046436 0.000211943 0.000067377 13 1 -0.000016352 0.000029642 -0.000000099 14 1 -0.000102536 0.000096905 -0.000012184 15 1 -0.000163667 0.000133557 0.000032882 16 6 0.000057349 -0.000106813 -0.000070176 17 1 -0.000017537 0.000044976 -0.000048442 18 1 -0.000040912 -0.000010414 0.000040831 19 1 0.000042228 0.000038718 0.000030067 20 6 -0.000010137 -0.000176036 0.000014275 21 1 0.000029575 -0.000063128 -0.000165624 22 1 -0.000011383 0.000105583 -0.000032853 23 1 0.000099343 -0.000061826 -0.000038899 24 6 0.000065515 -0.000071764 0.000149627 25 6 -0.000096418 -0.000109686 0.000014158 26 6 -0.000053996 -0.000005316 -0.000015592 27 1 0.000006592 0.000005909 -0.000007441 28 6 0.000027939 0.000089045 -0.000058729 29 6 0.000042817 0.000031625 0.000049995 30 1 0.000005296 0.000020781 -0.000007124 31 6 0.000011409 -0.000009358 0.000012872 32 6 0.000065496 -0.000054109 0.000335173 33 1 0.000063409 0.000063606 0.000012292 34 1 0.000068166 -0.000071833 -0.000023420 35 1 0.000050251 -0.000078588 0.000018323 36 6 -0.000004467 0.000113255 -0.000113921 37 1 0.000056674 -0.000031103 0.000026576 38 1 -0.000027555 0.000021802 0.000069137 39 1 -0.000045259 -0.000043797 -0.000013982 40 6 -0.000128335 -0.000043218 -0.000035846 41 1 -0.000038799 0.000048411 0.000071880 42 1 0.000020508 -0.000028768 0.000075537 43 1 0.000124557 0.000076528 0.000038062 44 6 0.000312788 -0.000171525 -0.000180760 45 6 -0.000041021 -0.000088449 -0.000017747 46 6 0.000011092 0.000091841 -0.000000614 47 1 -0.000012044 -0.000015064 0.000007920 48 6 0.000036360 -0.000048648 0.000012041 49 6 0.000028048 -0.000020360 0.000003811 50 1 -0.000011292 -0.000006923 0.000006158 51 6 0.000166229 0.000032035 0.000005833 52 6 0.000379717 -0.000191713 0.000044058 53 1 -0.000051228 0.000035581 -0.000033592 54 1 0.000054086 -0.000123923 -0.000084919 55 1 -0.000002480 -0.000047968 0.000074828 56 6 -0.000071884 -0.000177436 0.000040133 57 1 -0.000007337 0.000072771 0.000040600 58 1 0.000081513 0.000012298 -0.000004006 59 1 -0.000022571 0.000023017 -0.000065147 60 6 0.000006317 0.000157910 -0.000149394 61 1 0.000030067 0.000076726 0.000065800 62 1 -0.000000794 0.000079909 0.000044221 63 1 -0.000046922 -0.000050821 0.000081443 64 6 -0.000042899 -0.000004925 -0.000275333 65 6 -0.000070493 -0.000076594 -0.000062044 66 6 0.000069094 0.000017465 0.000078449 67 1 -0.000005133 0.000007029 0.000016614 68 6 -0.000081181 0.000003663 0.000066696 69 6 -0.000016055 -0.000075291 -0.000088679 70 1 0.000034655 0.000001133 -0.000005576 71 6 -0.000101182 -0.000009963 0.000020541 72 6 0.000093723 0.000055373 -0.000115867 73 1 -0.000115841 -0.000022245 -0.000031803 74 1 0.000044889 -0.000073224 0.000024396 75 1 -0.000010448 0.000031251 0.000019052 76 6 -0.000101258 0.000104094 0.000061518 77 1 0.000035207 -0.000030932 0.000058079 78 1 -0.000013303 -0.000050757 -0.000035601 79 1 0.000045725 0.000016207 -0.000056709 80 6 0.000002110 0.000352185 0.000384566 81 1 -0.000009545 0.000124087 0.000092071 82 1 -0.000001849 -0.000062001 -0.000142105 83 1 -0.000369304 0.000369870 -0.000022495 84 1 0.000012980 0.000061677 0.000028068 85 6 0.000090594 -0.000135462 0.000078919 86 6 0.000061699 -0.000042670 0.000048868 87 1 0.000022424 0.000028815 -0.000068893 88 1 -0.000067488 -0.000008798 -0.000023354 89 6 0.000015497 0.000096455 0.000046782 90 6 0.000009326 -0.000054872 -0.000073264 91 6 -0.000034155 0.000029099 0.000160829 92 1 0.000018156 -0.000004953 0.000016251 93 1 -0.000012070 0.000002531 0.000006221 94 6 -0.000055867 0.000093012 -0.000007296 95 6 -0.000238514 -0.000041552 0.000143558 96 6 -0.000092666 0.000144845 -0.000245133 97 6 0.000092478 0.000136878 0.000112188 98 15 0.000145205 -0.000320436 -0.000283092 99 1 0.000057822 0.000142479 -0.000009322 100 1 -0.000026973 0.000094124 0.000003177 101 1 0.000135005 -0.000117095 0.000008504 102 1 -0.000005853 -0.000058242 0.000083619 103 1 -0.000045506 0.000025695 -0.000042661 104 1 0.000098273 -0.000024833 -0.000011109 105 14 -0.000050827 0.000082352 -0.000275327 106 6 -0.000215745 0.000077829 0.000152673 107 15 -0.000136543 0.000303319 0.000283429 108 6 -0.000163847 0.000067448 -0.000163650 109 6 0.000002941 -0.000036025 0.000027335 110 6 -0.000044303 -0.000137005 0.000086889 111 6 -0.000055899 0.000005981 0.000109388 112 6 -0.000019317 -0.000072044 -0.000024247 113 6 -0.000014453 0.000045627 0.000027721 114 6 -0.000018351 -0.000006950 0.000053738 115 6 0.000045154 -0.000097470 -0.000213623 116 6 -0.000018483 -0.000119469 -0.000021991 117 6 0.000080232 0.000146697 0.000076079 118 6 -0.000195461 -0.000076719 0.000041208 119 6 -0.000084729 -0.000025529 -0.000057125 120 1 0.000022220 0.000011270 -0.000003787 121 6 0.000065909 0.000018508 -0.000048773 122 1 0.000126950 0.000000671 0.000072666 123 1 -0.000064397 -0.000063308 -0.000002477 124 1 -0.000010810 0.000061896 -0.000028557 125 1 0.000001030 0.000002950 -0.000005483 126 1 0.000056393 0.000053097 -0.000173510 127 1 -0.000021469 0.000018753 0.000043891 128 1 0.000017445 -0.000115484 0.000161619 129 6 0.000043691 -0.000025931 0.000074147 130 6 0.000076623 0.000046973 -0.000116450 131 6 -0.000048453 0.000002717 -0.000101962 132 6 0.000283488 0.000017351 -0.000167831 133 6 0.000022272 -0.000007125 0.000053470 134 6 -0.000020218 -0.000133011 -0.000300566 135 6 -0.000108332 0.000047674 -0.000044258 136 6 -0.000000188 -0.000199744 -0.000019748 137 6 0.000142247 0.000079634 -0.000071492 138 1 -0.000025861 -0.000053250 -0.000077296 139 6 -0.000018515 -0.000074246 0.000062834 140 1 0.000112590 -0.000032250 0.000020297 141 1 0.000103454 -0.000010719 -0.000078361 142 1 -0.000004618 -0.000058668 0.000172949 143 1 -0.000033274 -0.000009541 0.000026087 144 1 -0.000035872 0.000058389 0.000093764 145 1 0.000066356 0.000038521 -0.000063437 146 1 -0.000049322 -0.000030262 -0.000007742 147 1 0.000045364 0.000016129 0.000030271 148 6 0.000056864 0.000104735 0.000003622 149 1 0.000076320 -0.000164057 -0.000078695 150 1 -0.000041088 -0.000101127 0.000009135 151 1 0.000128594 -0.000073472 -0.000020093 152 1 0.000020436 0.000033677 0.000001393 153 1 -0.000056709 -0.000075989 -0.000031451 154 1 -0.000076158 -0.000111232 -0.000026035 155 1 -0.000145556 -0.000076547 0.000017277 156 1 -0.000044426 -0.000040137 -0.000034858 157 1 0.000000120 -0.000050636 0.000053329 158 1 -0.000036551 0.000051408 0.000030734 159 6 -0.000071264 0.000006006 0.000126395 160 6 0.000062203 0.000129829 0.000033098 161 1 0.000043971 0.000032244 0.000015227 162 1 0.000030773 -0.000071889 -0.000016110 163 1 -0.000023983 0.000037966 -0.000065685 164 1 -0.000078104 -0.000016183 0.000011363 165 1 -0.000005049 -0.000024310 -0.000063388 166 1 0.000021482 -0.000045257 0.000046368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400087 RMS 0.000096897 Leave Link 716 at Wed May 11 23:37:22 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.002361533 RMS 0.000253174 Search for a local minimum. Step number 22 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25317D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 DE= -1.76D-04 DEPred=-2.97D-04 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4090D-02 3.6992D-01 Trust test= 5.94D-01 RLast= 1.23D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00250 0.00329 0.00376 0.00515 0.00521 Eigenvalues --- 0.00532 0.00534 0.00543 0.00556 0.00561 Eigenvalues --- 0.00577 0.00578 0.00578 0.00579 0.00579 Eigenvalues --- 0.00580 0.00585 0.00588 0.00591 0.00598 Eigenvalues --- 0.00598 0.00606 0.00611 0.00620 0.00631 Eigenvalues --- 0.00642 0.00672 0.00748 0.00967 0.01039 Eigenvalues --- 0.01115 0.01142 0.01161 0.01195 0.01222 Eigenvalues --- 0.01228 0.01255 0.01262 0.01272 0.01282 Eigenvalues --- 0.01306 0.01308 0.01310 0.01321 0.01327 Eigenvalues --- 0.01336 0.01345 0.01347 0.01366 0.01370 Eigenvalues --- 0.01394 0.01408 0.01455 0.01457 0.01464 Eigenvalues --- 0.01466 0.01468 0.01470 0.01473 0.01486 Eigenvalues --- 0.01495 0.01585 0.01633 0.01717 0.01745 Eigenvalues --- 0.01752 0.01784 0.01794 0.01826 0.01869 Eigenvalues --- 0.01887 0.01905 0.01924 0.01936 0.01941 Eigenvalues --- 0.01949 0.01992 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02031 0.02032 0.02033 0.02034 Eigenvalues --- 0.02035 0.02035 0.02036 0.02040 0.02048 Eigenvalues --- 0.02049 0.02050 0.02054 0.02054 0.02059 Eigenvalues --- 0.02060 0.02062 0.02063 0.02065 0.02076 Eigenvalues --- 0.02077 0.02102 0.02630 0.03240 0.03422 Eigenvalues --- 0.03670 0.04330 0.05220 0.05742 0.06171 Eigenvalues --- 0.06529 0.06895 0.06924 0.06942 0.06958 Eigenvalues --- 0.06970 0.07010 0.07018 0.07038 0.07049 Eigenvalues --- 0.07051 0.07053 0.07064 0.07066 0.07067 Eigenvalues --- 0.07068 0.07068 0.07071 0.07076 0.07077 Eigenvalues --- 0.07082 0.07087 0.07092 0.07106 0.07111 Eigenvalues --- 0.07118 0.07122 0.07129 0.07133 0.07136 Eigenvalues --- 0.07147 0.07150 0.07151 0.07151 0.07155 Eigenvalues --- 0.07162 0.07165 0.07167 0.07185 0.07185 Eigenvalues --- 0.07186 0.07208 0.07216 0.07218 0.07234 Eigenvalues --- 0.07246 0.07277 0.07313 0.07382 0.07491 Eigenvalues --- 0.08258 0.08952 0.09163 0.09663 0.11065 Eigenvalues --- 0.11248 0.11878 0.11987 0.14502 0.14857 Eigenvalues --- 0.15327 0.15503 0.15851 0.15929 0.15959 Eigenvalues --- 0.15976 0.15983 0.15991 0.15992 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16021 0.16024 0.16031 0.16053 Eigenvalues --- 0.16094 0.16114 0.16307 0.16337 0.16679 Eigenvalues --- 0.17247 0.19832 0.20708 0.20853 0.21083 Eigenvalues --- 0.21262 0.21331 0.21712 0.21792 0.22139 Eigenvalues --- 0.22438 0.23118 0.23250 0.23417 0.23432 Eigenvalues --- 0.23435 0.23446 0.23450 0.23457 0.23463 Eigenvalues --- 0.23471 0.23474 0.23476 0.23480 0.23483 Eigenvalues --- 0.23485 0.23520 0.23550 0.23942 0.24221 Eigenvalues --- 0.24467 0.24745 0.24854 0.24938 0.24961 Eigenvalues --- 0.24970 0.24976 0.24980 0.24981 0.24983 Eigenvalues --- 0.24985 0.24987 0.24988 0.24989 0.24989 Eigenvalues --- 0.24991 0.24992 0.24992 0.24994 0.24994 Eigenvalues --- 0.24995 0.24996 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25956 0.26587 0.29262 0.29519 0.30363 Eigenvalues --- 0.30542 0.30573 0.30610 0.30693 0.30711 Eigenvalues --- 0.30790 0.30797 0.30872 0.30914 0.30923 Eigenvalues --- 0.30930 0.30941 0.30944 0.30947 0.30983 Eigenvalues --- 0.30984 0.31023 0.31072 0.31087 0.31181 Eigenvalues --- 0.31261 0.31856 0.33156 0.33253 0.33284 Eigenvalues --- 0.33302 0.33315 0.33333 0.33341 0.33352 Eigenvalues --- 0.33387 0.33429 0.33455 0.33490 0.33508 Eigenvalues --- 0.33510 0.33520 0.33525 0.33559 0.33570 Eigenvalues --- 0.33580 0.33584 0.33599 0.33604 0.33611 Eigenvalues --- 0.33622 0.33628 0.33633 0.33644 0.33652 Eigenvalues --- 0.33653 0.33655 0.33662 0.33675 0.33679 Eigenvalues --- 0.33686 0.33701 0.33708 0.33712 0.33716 Eigenvalues --- 0.33719 0.33721 0.33725 0.33730 0.33736 Eigenvalues --- 0.33741 0.33742 0.33744 0.33749 0.33757 Eigenvalues --- 0.33760 0.33765 0.33775 0.33777 0.33786 Eigenvalues --- 0.33793 0.33805 0.33814 0.33822 0.33822 Eigenvalues --- 0.33850 0.33883 0.33922 0.33925 0.33956 Eigenvalues --- 0.33976 0.33995 0.34012 0.34047 0.34121 Eigenvalues --- 0.34181 0.34311 0.34386 0.34419 0.34447 Eigenvalues --- 0.34454 0.34463 0.34469 0.34472 0.34473 Eigenvalues --- 0.34476 0.34480 0.34495 0.34515 0.34526 Eigenvalues --- 0.34532 0.34538 0.34542 0.34591 0.35694 Eigenvalues --- 0.36284 0.36750 0.37754 0.38269 0.38500 Eigenvalues --- 0.38898 0.39130 0.39227 0.39339 0.39506 Eigenvalues --- 0.39698 0.39727 0.39766 0.39892 0.40268 Eigenvalues --- 0.40479 0.40726 0.41654 0.42295 0.42431 Eigenvalues --- 0.42460 0.42507 0.42596 0.42630 0.42715 Eigenvalues --- 0.43090 0.43945 0.44041 0.44134 0.44204 Eigenvalues --- 0.44237 0.44284 0.44410 0.44491 0.44551 Eigenvalues --- 0.44606 0.44642 0.44658 0.44680 0.44696 Eigenvalues --- 0.44718 0.45148 0.45237 0.45311 0.45339 Eigenvalues --- 0.45348 0.45429 0.45468 0.45503 0.46795 Eigenvalues --- 0.50432 0.54191 0.61058 0.67193 0.86121 Eigenvalues --- 0.94595 1.13790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.51608263D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -8.77D-04 SmlDif= 1.00D-05 RMS Error= 0.4363080504D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.26597 0.12764 0.07782 0.03920 0.48938 Iteration 1 RMS(Cart)= 0.02680290 RMS(Int)= 0.00006195 Iteration 2 RMS(Cart)= 0.00022303 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000105 ITry= 1 IFail=0 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60343 -0.00001 0.00247 -0.00232 0.00015 4.60359 R2 3.52378 0.00029 0.00137 -0.00123 0.00014 3.52392 R3 3.53019 0.00045 0.00131 -0.00091 0.00039 3.53058 R4 4.31546 0.00009 0.00415 -0.00318 0.00097 4.31643 R5 4.30541 0.00013 0.00194 -0.00174 0.00019 4.30560 R6 3.52095 -0.00004 0.00087 -0.00074 0.00013 3.52108 R7 3.51608 -0.00088 0.00073 -0.00083 -0.00010 3.51598 R8 4.73658 0.00036 0.00639 -0.00583 0.00056 4.73714 R9 2.68530 0.00055 0.00007 0.00000 0.00006 2.68537 R10 2.67836 -0.00012 -0.00013 -0.00023 -0.00037 2.67799 R11 2.65052 -0.00002 0.00006 -0.00024 -0.00018 2.65034 R12 2.85715 -0.00017 -0.00033 0.00010 -0.00024 2.85691 R13 2.06044 -0.00001 -0.00007 0.00003 -0.00003 2.06041 R14 2.63581 -0.00007 -0.00005 -0.00008 -0.00013 2.63567 R15 2.64070 -0.00010 -0.00020 0.00003 -0.00017 2.64053 R16 2.85571 -0.00007 -0.00014 -0.00005 -0.00019 2.85553 R17 2.06029 0.00002 -0.00005 0.00002 -0.00003 2.06026 R18 2.64259 -0.00008 -0.00008 -0.00015 -0.00023 2.64236 R19 2.83998 0.00016 -0.00007 -0.00018 -0.00024 2.83974 R20 2.07277 -0.00002 -0.00011 0.00013 0.00002 2.07279 R21 2.06890 0.00012 0.00013 -0.00002 0.00011 2.06902 R22 2.06579 -0.00010 0.00022 -0.00016 0.00005 2.06584 R23 2.07983 0.00006 0.00012 -0.00004 0.00008 2.07991 R24 2.07350 0.00006 0.00009 -0.00003 0.00006 2.07356 R25 2.07448 0.00006 0.00010 -0.00003 0.00007 2.07455 R26 2.06357 0.00018 0.00010 0.00001 0.00011 2.06368 R27 2.06976 0.00010 0.00012 -0.00004 0.00008 2.06984 R28 2.07503 0.00007 0.00003 0.00007 0.00010 2.07513 R29 2.66577 0.00012 0.00020 -0.00045 -0.00025 2.66552 R30 2.69302 0.00024 -0.00011 -0.00003 -0.00014 2.69288 R31 2.65300 -0.00010 -0.00014 -0.00003 -0.00017 2.65283 R32 2.84964 -0.00039 -0.00016 -0.00021 -0.00037 2.84927 R33 2.06139 -0.00001 -0.00004 0.00000 -0.00004 2.06135 R34 2.63225 -0.00010 -0.00003 -0.00012 -0.00016 2.63209 R35 2.64741 -0.00012 -0.00025 0.00009 -0.00016 2.64725 R36 2.85645 -0.00006 -0.00011 -0.00007 -0.00018 2.85627 R37 2.06120 0.00000 -0.00003 0.00000 -0.00003 2.06117 R38 2.64005 -0.00009 0.00007 -0.00027 -0.00020 2.63985 R39 2.86086 0.00005 -0.00011 -0.00017 -0.00028 2.86058 R40 2.06064 0.00005 0.00011 0.00000 0.00011 2.06075 R41 2.07191 0.00008 0.00010 -0.00002 0.00008 2.07199 R42 2.07414 -0.00007 -0.00008 0.00009 0.00001 2.07415 R43 2.07821 0.00007 0.00011 -0.00003 0.00008 2.07829 R44 2.07690 0.00007 0.00009 -0.00001 0.00009 2.07699 R45 2.07269 0.00007 0.00008 -0.00002 0.00006 2.07276 R46 2.07386 0.00006 -0.00006 0.00009 0.00003 2.07389 R47 2.07174 0.00008 0.00009 0.00000 0.00010 2.07183 R48 2.07942 0.00007 0.00007 0.00001 0.00009 2.07951 R49 2.66697 -0.00039 -0.00004 -0.00022 -0.00026 2.66670 R50 2.69504 0.00028 -0.00022 0.00003 -0.00020 2.69484 R51 2.65137 -0.00003 -0.00004 -0.00011 -0.00016 2.65122 R52 2.84687 -0.00017 -0.00024 0.00006 -0.00018 2.84670 R53 2.06254 -0.00001 -0.00005 0.00001 -0.00004 2.06250 R54 2.63373 -0.00003 -0.00005 -0.00008 -0.00013 2.63361 R55 2.64637 -0.00001 -0.00012 -0.00002 -0.00013 2.64624 R56 2.85697 -0.00007 -0.00015 -0.00004 -0.00019 2.85678 R57 2.06181 -0.00001 -0.00004 0.00000 -0.00004 2.06177 R58 2.64197 -0.00003 -0.00005 -0.00012 -0.00017 2.64180 R59 2.86339 -0.00010 -0.00013 -0.00019 -0.00032 2.86307 R60 2.07567 0.00006 0.00010 -0.00001 0.00009 2.07577 R61 2.07545 0.00011 0.00005 0.00003 0.00008 2.07553 R62 2.06304 0.00007 0.00007 0.00003 0.00010 2.06314 R63 2.07992 0.00008 0.00011 -0.00002 0.00009 2.08001 R64 2.07567 0.00008 0.00010 -0.00002 0.00008 2.07576 R65 2.07357 0.00007 0.00008 -0.00001 0.00007 2.07364 R66 2.07545 -0.00008 0.00002 0.00002 0.00004 2.07549 R67 2.07287 0.00006 0.00010 -0.00003 0.00006 2.07294 R68 2.07698 0.00010 0.00009 0.00001 0.00010 2.07708 R69 2.69025 -0.00023 -0.00009 -0.00020 -0.00029 2.68996 R70 2.68621 -0.00074 -0.00025 0.00010 -0.00015 2.68605 R71 2.64729 0.00001 -0.00002 -0.00020 -0.00022 2.64706 R72 2.86311 -0.00011 -0.00003 -0.00025 -0.00027 2.86283 R73 2.06132 0.00000 -0.00005 0.00002 -0.00003 2.06130 R74 2.64003 0.00021 -0.00010 -0.00003 -0.00013 2.63990 R75 2.63978 0.00019 -0.00002 -0.00008 -0.00009 2.63969 R76 2.85682 -0.00006 -0.00016 -0.00002 -0.00018 2.85664 R77 2.06164 0.00002 -0.00006 0.00003 -0.00003 2.06161 R78 2.64696 -0.00005 -0.00005 -0.00010 -0.00015 2.64681 R79 2.85386 0.00039 -0.00013 -0.00003 -0.00016 2.85369 R80 2.07569 0.00012 0.00005 0.00008 0.00012 2.07582 R81 2.07407 0.00008 0.00011 -0.00004 0.00007 2.07414 R82 2.07503 0.00004 0.00008 -0.00002 0.00006 2.07510 R83 2.07448 0.00007 0.00009 -0.00001 0.00008 2.07455 R84 2.08086 0.00006 0.00011 -0.00003 0.00008 2.08094 R85 2.07446 0.00008 0.00010 -0.00002 0.00008 2.07454 R86 2.07293 0.00013 -0.00017 0.00022 0.00005 2.07298 R87 2.06897 0.00014 0.00019 -0.00009 0.00011 2.06907 R88 2.06676 0.00039 0.00029 -0.00015 0.00014 2.06690 R89 2.07410 0.00007 0.00009 -0.00002 0.00007 2.07417 R90 2.85672 -0.00007 -0.00016 -0.00004 -0.00020 2.85652 R91 2.08030 0.00007 0.00011 -0.00003 0.00008 2.08038 R92 2.07499 0.00007 0.00010 -0.00002 0.00008 2.07507 R93 2.63568 -0.00008 -0.00005 -0.00008 -0.00013 2.63555 R94 2.63991 -0.00003 -0.00019 0.00007 -0.00012 2.63979 R95 2.65246 -0.00005 -0.00006 -0.00012 -0.00018 2.65228 R96 2.06148 0.00001 -0.00005 0.00003 -0.00002 2.06146 R97 2.06138 0.00000 -0.00005 0.00002 -0.00003 2.06134 R98 2.64342 -0.00009 -0.00002 -0.00023 -0.00025 2.64317 R99 2.68671 0.00036 0.00018 -0.00016 0.00002 2.68673 R100 2.85797 -0.00007 -0.00022 -0.00011 -0.00033 2.85764 R101 2.69972 -0.00017 -0.00013 -0.00034 -0.00047 2.69925 R102 2.86477 -0.00016 -0.00018 -0.00019 -0.00037 2.86440 R103 3.50825 0.00022 0.00120 -0.00101 0.00018 3.50844 R104 2.07574 0.00003 -0.00003 0.00011 0.00008 2.07582 R105 2.07374 0.00009 0.00005 0.00003 0.00009 2.07383 R106 2.06876 0.00006 0.00036 -0.00032 0.00004 2.06880 R107 2.07474 0.00009 -0.00001 0.00014 0.00014 2.07487 R108 2.07293 0.00006 0.00010 -0.00004 0.00007 2.07300 R109 2.07738 0.00009 0.00013 -0.00003 0.00010 2.07748 R110 4.33538 0.00003 0.00055 -0.00047 0.00008 4.33546 R111 3.50390 0.00003 0.00082 -0.00072 0.00010 3.50400 R112 4.37106 0.00025 0.00466 -0.00498 -0.00032 4.37074 R113 2.69103 -0.00009 -0.00009 -0.00024 -0.00033 2.69070 R114 2.68344 -0.00031 -0.00032 0.00005 -0.00027 2.68317 R115 3.50466 0.00024 0.00153 -0.00145 0.00008 3.50474 R116 3.55145 0.00091 0.00154 -0.00085 0.00069 3.55214 R117 2.64135 -0.00008 0.00002 -0.00021 -0.00019 2.64116 R118 2.85264 -0.00004 -0.00012 -0.00017 -0.00029 2.85235 R119 2.65129 -0.00002 -0.00004 -0.00013 -0.00017 2.65112 R120 2.85175 -0.00017 -0.00025 -0.00003 -0.00029 2.85146 R121 2.69341 0.00047 0.00034 -0.00037 -0.00003 2.69339 R122 2.68538 0.00027 0.00028 -0.00058 -0.00030 2.68507 R123 2.68679 0.00037 0.00019 -0.00013 0.00006 2.68685 R124 2.69362 0.00060 0.00016 -0.00022 -0.00006 2.69356 R125 2.06154 -0.00001 -0.00006 0.00002 -0.00004 2.06150 R126 2.64320 -0.00001 -0.00012 0.00001 -0.00011 2.64309 R127 2.06913 0.00014 0.00010 0.00002 0.00012 2.06924 R128 2.07269 0.00008 0.00012 -0.00005 0.00007 2.07276 R129 2.07310 0.00005 0.00009 -0.00001 0.00007 2.07317 R130 2.63652 0.00004 -0.00005 -0.00007 -0.00011 2.63641 R131 2.06132 0.00000 -0.00006 0.00003 -0.00004 2.06128 R132 2.07282 0.00015 -0.00006 0.00017 0.00011 2.07293 R133 2.07228 0.00005 0.00007 0.00000 0.00007 2.07234 R134 2.06505 0.00002 0.00018 -0.00015 0.00003 2.06507 R135 2.64147 -0.00004 -0.00002 -0.00018 -0.00021 2.64126 R136 2.85902 0.00009 -0.00007 -0.00028 -0.00035 2.85867 R137 2.65184 -0.00008 -0.00008 -0.00017 -0.00025 2.65159 R138 2.85896 -0.00014 -0.00024 -0.00007 -0.00031 2.85866 R139 2.65204 -0.00014 -0.00009 -0.00017 -0.00026 2.65178 R140 2.85220 -0.00033 -0.00026 -0.00020 -0.00047 2.85173 R141 2.64513 -0.00013 -0.00002 -0.00024 -0.00026 2.64487 R142 2.85350 -0.00022 -0.00027 -0.00006 -0.00033 2.85317 R143 2.85660 -0.00007 -0.00015 -0.00004 -0.00019 2.85640 R144 2.05939 0.00001 -0.00004 0.00001 -0.00003 2.05936 R145 2.63657 -0.00014 -0.00019 0.00006 -0.00013 2.63645 R146 2.07284 -0.00005 -0.00026 0.00028 0.00002 2.07286 R147 2.06887 0.00011 0.00009 0.00000 0.00010 2.06896 R148 2.07282 0.00014 0.00035 -0.00027 0.00008 2.07290 R149 2.63518 -0.00011 -0.00015 0.00003 -0.00012 2.63506 R150 2.06050 -0.00002 -0.00005 0.00001 -0.00003 2.06047 R151 2.06984 0.00011 0.00013 0.00005 0.00018 2.07002 R152 2.07316 0.00007 0.00002 0.00005 0.00007 2.07323 R153 2.06677 0.00006 0.00039 -0.00025 0.00014 2.06691 R154 2.06015 0.00001 -0.00005 0.00003 -0.00002 2.06013 R155 2.63464 -0.00025 -0.00020 0.00000 -0.00020 2.63443 R156 2.06434 -0.00020 0.00024 -0.00021 0.00003 2.06437 R157 2.07248 0.00009 0.00010 0.00000 0.00010 2.07258 R158 2.07156 0.00011 0.00004 0.00003 0.00006 2.07162 R159 2.63575 -0.00026 -0.00019 0.00000 -0.00019 2.63556 R160 2.06039 -0.00001 -0.00006 0.00003 -0.00003 2.06036 R161 2.06995 -0.00006 -0.00026 0.00034 0.00009 2.07004 R162 2.07183 0.00011 0.00013 -0.00002 0.00011 2.07193 R163 2.07252 0.00002 0.00036 -0.00027 0.00009 2.07260 R164 2.07692 0.00007 0.00009 -0.00001 0.00008 2.07700 R165 2.07904 0.00007 0.00010 -0.00002 0.00009 2.07912 R166 2.07307 0.00007 0.00008 -0.00002 0.00006 2.07314 R167 2.85363 -0.00005 -0.00011 -0.00008 -0.00019 2.85345 R168 2.85493 -0.00005 -0.00014 -0.00005 -0.00019 2.85474 R169 2.08072 0.00006 0.00009 -0.00001 0.00008 2.08080 R170 2.07448 0.00007 0.00010 -0.00003 0.00007 2.07455 R171 2.07337 0.00008 0.00008 -0.00001 0.00007 2.07344 R172 2.07974 0.00008 0.00010 -0.00002 0.00009 2.07982 R173 2.07491 0.00007 0.00010 -0.00003 0.00007 2.07498 R174 2.07323 0.00007 0.00008 -0.00001 0.00006 2.07329 A1 2.39292 -0.00042 0.00094 -0.00144 -0.00050 2.39241 A2 1.65106 -0.00007 -0.00085 0.00038 -0.00046 1.65061 A3 1.56521 -0.00003 0.00161 -0.00164 -0.00003 1.56518 A4 1.80153 0.00009 0.00014 -0.00024 -0.00010 1.80143 A5 1.77415 -0.00005 -0.00235 0.00250 0.00015 1.77430 A6 2.40625 0.00044 0.00155 -0.00052 0.00104 2.40728 A7 2.47278 0.00077 -0.00070 0.00004 -0.00065 2.47213 A8 1.69509 0.00071 -0.00140 0.00078 -0.00062 1.69447 A9 1.84179 -0.00181 -0.00151 -0.00020 -0.00171 1.84007 A10 2.01207 -0.00060 -0.00225 0.00088 -0.00137 2.01071 A11 1.42311 0.00007 -0.00022 0.00014 -0.00008 1.42303 A12 2.12493 0.00040 -0.00012 0.00035 0.00024 2.12517 A13 2.07958 0.00187 0.00098 -0.00010 0.00089 2.08047 A14 2.12052 -0.00170 -0.00105 0.00011 -0.00093 2.11960 A15 2.08167 -0.00017 -0.00009 -0.00001 -0.00010 2.08158 A16 2.07280 -0.00016 -0.00021 0.00017 -0.00004 2.07276 A17 2.16936 0.00096 0.00029 0.00030 0.00060 2.16996 A18 2.04095 -0.00080 -0.00009 -0.00048 -0.00057 2.04038 A19 2.06249 -0.00010 -0.00009 0.00001 -0.00009 2.06240 A20 2.14113 0.00014 0.00013 -0.00014 -0.00002 2.14111 A21 2.07947 -0.00004 -0.00004 0.00014 0.00010 2.07957 A22 2.05321 0.00005 0.00011 -0.00002 0.00009 2.05330 A23 2.11573 -0.00002 -0.00008 0.00006 -0.00003 2.11570 A24 2.11390 -0.00003 -0.00003 -0.00005 -0.00008 2.11382 A25 2.08521 0.00006 0.00021 -0.00007 0.00014 2.08535 A26 2.13175 -0.00010 -0.00029 0.00012 -0.00017 2.13158 A27 2.06622 0.00004 0.00008 -0.00005 0.00003 2.06625 A28 2.08579 0.00025 0.00034 -0.00010 0.00024 2.08603 A29 2.13141 -0.00041 -0.00058 0.00014 -0.00043 2.13098 A30 2.06598 0.00016 0.00023 -0.00004 0.00020 2.06617 A31 1.94426 0.00004 0.00039 -0.00035 0.00005 1.94430 A32 1.92022 -0.00014 0.00004 -0.00045 -0.00041 1.91981 A33 1.95461 0.00007 -0.00056 0.00072 0.00016 1.95478 A34 1.89355 0.00003 0.00016 -0.00010 0.00006 1.89361 A35 1.87360 0.00005 0.00009 0.00014 0.00023 1.87382 A36 1.87499 -0.00006 -0.00012 0.00004 -0.00008 1.87491 A37 1.93272 0.00001 0.00003 0.00002 0.00005 1.93277 A38 1.94072 -0.00001 0.00014 -0.00020 -0.00006 1.94067 A39 1.93997 0.00000 0.00015 -0.00019 -0.00004 1.93993 A40 1.87833 0.00000 -0.00017 0.00019 0.00002 1.87834 A41 1.87404 0.00000 -0.00013 0.00014 0.00000 1.87404 A42 1.89558 0.00000 -0.00003 0.00006 0.00003 1.89561 A43 1.93250 0.00000 -0.00019 0.00004 -0.00015 1.93235 A44 1.94378 -0.00007 0.00022 -0.00041 -0.00019 1.94359 A45 1.93571 0.00014 0.00007 0.00006 0.00013 1.93584 A46 1.89268 -0.00001 -0.00034 0.00040 0.00006 1.89274 A47 1.86897 -0.00007 0.00013 0.00000 0.00013 1.86910 A48 1.88777 0.00001 0.00011 -0.00007 0.00004 1.88781 A49 2.16904 0.00057 0.00010 -0.00010 0.00000 2.16904 A50 2.02489 -0.00035 0.00012 -0.00004 0.00008 2.02497 A51 2.08717 -0.00023 -0.00019 0.00005 -0.00014 2.08703 A52 2.07842 0.00009 0.00010 0.00005 0.00016 2.07858 A53 2.16523 0.00016 0.00018 -0.00043 -0.00025 2.16498 A54 2.03936 -0.00025 -0.00029 0.00038 0.00008 2.03944 A55 2.06617 -0.00001 0.00000 0.00001 0.00001 2.06618 A56 2.13505 0.00001 -0.00004 -0.00008 -0.00012 2.13493 A57 2.08195 0.00000 0.00005 0.00007 0.00011 2.08207 A58 2.05596 0.00004 0.00005 0.00003 0.00008 2.05604 A59 2.12079 -0.00005 -0.00019 0.00013 -0.00007 2.12072 A60 2.10636 0.00001 0.00015 -0.00017 -0.00002 2.10634 A61 2.08225 0.00002 0.00007 0.00003 0.00009 2.08234 A62 2.13387 -0.00001 -0.00001 -0.00009 -0.00009 2.13377 A63 2.06702 -0.00002 -0.00006 0.00006 0.00000 2.06702 A64 2.07585 0.00008 0.00009 0.00003 0.00012 2.07597 A65 2.14645 0.00026 0.00029 -0.00016 0.00013 2.14658 A66 2.06086 -0.00035 -0.00037 0.00013 -0.00024 2.06061 A67 1.96736 -0.00010 0.00036 -0.00062 -0.00025 1.96711 A68 1.92813 -0.00004 -0.00012 0.00002 -0.00009 1.92804 A69 1.93186 0.00003 0.00002 0.00005 0.00006 1.93193 A70 1.88582 0.00004 -0.00036 0.00032 -0.00005 1.88577 A71 1.87007 0.00006 0.00014 0.00002 0.00017 1.87024 A72 1.87721 0.00002 -0.00006 0.00025 0.00019 1.87740 A73 1.93559 0.00001 0.00018 -0.00015 0.00003 1.93561 A74 1.93789 0.00002 0.00015 -0.00012 0.00004 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-1.79575 -0.00048 -0.00218 -0.00281 -0.00499 -1.80074 D288 1.34702 -0.00047 -0.00269 -0.00367 -0.00635 1.34067 D289 2.17309 -0.00054 -0.00208 -0.00073 -0.00281 2.17028 D290 -0.96733 -0.00053 -0.00259 -0.00158 -0.00417 -0.97150 D291 -3.13643 0.00002 -0.00015 0.00073 0.00058 -3.13585 D292 0.00665 0.00002 -0.00040 0.00104 0.00064 0.00729 D293 -0.00902 0.00000 -0.00067 0.00053 -0.00014 -0.00916 D294 3.13407 0.00000 -0.00091 0.00083 -0.00008 3.13398 D295 1.16198 -0.00001 -0.00064 0.00079 0.00015 1.16213 D296 -3.03045 0.00001 -0.00070 0.00090 0.00021 -3.03025 D297 -0.91106 0.00000 -0.00087 0.00105 0.00018 -0.91088 D298 -1.96506 0.00000 -0.00011 0.00100 0.00089 -1.96417 D299 0.12569 0.00002 -0.00017 0.00111 0.00095 0.12664 D300 2.24509 0.00002 -0.00034 0.00126 0.00092 2.24601 D301 -0.00217 0.00001 -0.00040 0.00015 -0.00025 -0.00242 D302 3.13102 0.00000 0.00006 -0.00028 -0.00023 3.13079 D303 -3.13391 0.00000 -0.00084 0.00032 -0.00052 -3.13443 D304 -0.00072 -0.00001 -0.00039 -0.00011 -0.00050 -0.00121 D305 1.31894 -0.00013 -0.00437 0.00068 -0.00369 1.31524 D306 -2.86072 -0.00003 -0.00398 0.00050 -0.00349 -2.86421 D307 -0.76634 -0.00013 -0.00432 0.00049 -0.00383 -0.77016 D308 -1.83296 -0.00012 -0.00391 0.00050 -0.00341 -1.83636 D309 0.27057 -0.00002 -0.00352 0.00032 -0.00320 0.26737 D310 2.36496 -0.00013 -0.00385 0.00031 -0.00354 2.36141 D311 3.12261 0.00001 0.00073 0.00025 0.00098 3.12359 D312 -0.02394 -0.00001 -0.00047 0.00038 -0.00008 -0.02403 D313 -0.00458 -0.00007 -0.00057 -0.00071 -0.00127 -0.00586 D314 3.13205 -0.00009 -0.00177 -0.00057 -0.00234 3.12971 D315 3.12914 -0.00002 0.00012 -0.00127 -0.00115 3.12799 D316 -0.04013 0.00000 -0.00060 0.00025 -0.00035 -0.04047 D317 -0.02816 0.00006 0.00153 -0.00020 0.00132 -0.02684 D318 3.08576 0.00008 0.00081 0.00131 0.00212 3.08789 D319 3.11634 -0.00004 -0.00203 0.00150 -0.00054 3.11581 D320 -0.06086 -0.00025 -0.00380 0.00318 -0.00062 -0.06148 D321 -0.02643 -0.00005 -0.00152 0.00235 0.00083 -0.02560 D322 3.07955 -0.00025 -0.00329 0.00404 0.00074 3.08030 D323 3.13410 0.00004 0.00197 -0.00111 0.00086 3.13496 D324 -0.05767 -0.00010 0.00170 -0.00166 0.00003 -0.05764 D325 -0.00637 0.00004 0.00148 -0.00192 -0.00044 -0.00681 D326 3.08504 -0.00009 0.00121 -0.00247 -0.00126 3.08378 D327 0.00909 0.00000 0.00062 -0.00047 0.00015 0.00924 D328 -3.12568 0.00000 0.00063 -0.00061 0.00002 -3.12567 D329 -3.13100 0.00000 0.00037 -0.00017 0.00021 -3.13079 D330 0.01741 0.00000 0.00039 -0.00031 0.00008 0.01749 D331 -0.01138 -0.00001 -0.00022 -0.00013 -0.00035 -0.01173 D332 3.12335 -0.00001 -0.00023 0.00001 -0.00022 3.12313 D333 3.13866 -0.00001 -0.00067 0.00031 -0.00037 3.13829 D334 -0.00979 0.00000 -0.00068 0.00045 -0.00023 -0.01003 D335 3.13905 0.00005 0.00019 -0.00018 0.00001 3.13906 D336 0.03440 0.00003 -0.00043 0.00095 0.00052 0.03492 D337 0.00209 0.00006 0.00131 -0.00031 0.00100 0.00309 D338 -3.10256 0.00005 0.00068 0.00083 0.00151 -3.10105 D339 1.19447 0.00009 -0.00472 0.00545 0.00073 1.19520 D340 -2.97697 0.00001 -0.00505 0.00582 0.00077 -2.97620 D341 -0.90758 0.00001 -0.00555 0.00607 0.00052 -0.90706 D342 -1.95198 0.00007 -0.00589 0.00558 -0.00031 -1.95228 D343 0.15976 -0.00001 -0.00621 0.00595 -0.00026 0.15950 D344 2.22916 -0.00001 -0.00672 0.00621 -0.00051 2.22864 D345 0.03396 -0.00002 -0.00158 0.00093 -0.00065 0.03331 D346 -3.13241 0.00000 -0.00079 0.00067 -0.00012 -3.13253 D347 -3.08225 -0.00005 -0.00092 -0.00045 -0.00137 -3.08362 D348 0.03457 -0.00003 -0.00014 -0.00071 -0.00085 0.03372 D349 1.28353 -0.00004 -0.00350 -0.00016 -0.00365 1.27987 D350 -2.90775 -0.00005 -0.00364 0.00026 -0.00339 -2.91114 D351 -0.81457 -0.00005 -0.00346 0.00009 -0.00337 -0.81795 D352 -1.88514 -0.00001 -0.00419 0.00133 -0.00287 -1.88801 D353 0.20676 -0.00002 -0.00434 0.00174 -0.00260 0.20416 D354 2.29995 -0.00002 -0.00416 0.00157 -0.00259 2.29736 D355 -3.12940 -0.00004 -0.00050 0.00012 -0.00038 -3.12978 D356 0.03476 0.00003 0.00035 -0.00092 -0.00057 0.03419 D357 0.04497 0.00013 0.00113 -0.00146 -0.00033 0.04463 D358 -3.07406 0.00020 0.00198 -0.00250 -0.00052 -3.07458 D359 1.00083 0.00010 0.00578 -0.00617 -0.00040 1.00044 D360 3.09714 0.00008 0.00552 -0.00620 -0.00068 3.09647 D361 -1.09068 0.00001 0.00520 -0.00609 -0.00089 -1.09157 D362 -2.17543 -0.00007 0.00407 -0.00453 -0.00046 -2.17589 D363 -0.07912 -0.00010 0.00381 -0.00455 -0.00074 -0.07986 D364 2.01625 -0.00017 0.00349 -0.00444 -0.00096 2.01529 D365 0.03381 -0.00001 -0.00027 0.00001 -0.00025 0.03356 D366 -3.14107 -0.00002 0.00000 -0.00006 -0.00006 -3.14113 D367 -3.06108 0.00007 -0.00005 0.00055 0.00050 -3.06058 D368 0.04723 0.00006 0.00022 0.00047 0.00070 0.04792 D369 1.21849 0.00009 -0.00550 0.00482 -0.00068 1.21782 D370 -2.95979 0.00006 -0.00563 0.00487 -0.00076 -2.96054 D371 -0.88794 -0.00006 -0.00581 0.00481 -0.00100 -0.88894 D372 -1.97196 -0.00001 -0.00575 0.00429 -0.00146 -1.97341 D373 0.13295 -0.00004 -0.00588 0.00434 -0.00154 0.13141 D374 2.20480 -0.00016 -0.00606 0.00428 -0.00178 2.20302 D375 -0.89949 0.00000 0.00105 -0.00118 -0.00013 -0.89962 D376 1.17852 0.00000 0.00106 -0.00114 -0.00008 1.17844 D377 -3.00668 0.00000 0.00098 -0.00107 -0.00008 -3.00676 D378 2.24919 0.00000 0.00106 -0.00132 -0.00026 2.24892 D379 -1.95598 0.00000 0.00107 -0.00128 -0.00021 -1.95620 D380 0.14200 0.00000 0.00099 -0.00121 -0.00022 0.14178 D381 -0.02940 0.00000 0.00043 -0.00025 0.00017 -0.02923 D382 3.07814 -0.00002 0.00004 -0.00079 -0.00075 3.07739 D383 -3.13368 -0.00001 -0.00020 0.00089 0.00069 -3.13299 D384 -0.02613 -0.00004 -0.00059 0.00036 -0.00023 -0.02637 D385 -0.00552 -0.00001 0.00060 -0.00071 -0.00011 -0.00563 D386 -3.11292 0.00002 0.00099 -0.00017 0.00082 -3.11210 D387 -3.12216 -0.00002 -0.00019 -0.00045 -0.00064 -3.12279 D388 0.05362 0.00000 0.00020 0.00009 0.00030 0.05392 D389 -0.00850 0.00001 0.00087 -0.00097 -0.00010 -0.00860 D390 -3.12716 -0.00001 0.00037 0.00002 0.00039 -3.12677 D391 -3.12736 0.00008 0.00173 -0.00201 -0.00029 -3.12765 D392 0.03717 0.00006 0.00123 -0.00103 0.00020 0.03737 D393 -0.02637 -0.00001 -0.00091 0.00143 0.00052 -0.02584 D394 3.09237 0.00000 -0.00041 0.00045 0.00004 3.09241 D395 -3.13435 0.00000 -0.00118 0.00151 0.00033 -3.13402 D396 -0.01561 0.00002 -0.00068 0.00053 -0.00016 -0.01577 D397 -1.43676 0.00001 0.00096 -0.00063 0.00033 -1.43643 D398 0.64261 0.00001 0.00089 -0.00055 0.00034 0.64295 D399 2.76042 0.00001 0.00101 -0.00068 0.00033 2.76075 D400 1.66950 -0.00001 0.00056 -0.00119 -0.00063 1.66887 D401 -2.53432 -0.00002 0.00048 -0.00110 -0.00062 -2.53494 D402 -0.41651 -0.00001 0.00060 -0.00123 -0.00063 -0.41714 D403 1.73941 0.00000 0.00114 -0.00163 -0.00049 1.73893 D404 -2.46438 0.00000 0.00107 -0.00154 -0.00046 -2.46484 D405 -0.35086 0.00001 0.00121 -0.00167 -0.00046 -0.35133 D406 -1.37838 -0.00001 0.00062 -0.00060 0.00002 -1.37836 D407 0.70102 -0.00001 0.00056 -0.00051 0.00004 0.70106 D408 2.81453 -0.00001 0.00069 -0.00065 0.00004 2.81457 Item Value Threshold Converged? Maximum Force 0.002362 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.208663 0.001800 NO RMS Displacement 0.026823 0.001200 NO Predicted change in Energy=-8.040746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed May 11 23:37:42 2016, MaxMem= 2147483648 cpu: 71.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.511453 0.136094 1.703669 2 15 0 3.398903 0.734999 1.252300 3 14 0 1.679225 -0.753497 1.116984 4 6 0 -1.190660 1.685647 2.487859 5 6 0 -2.509807 1.674448 3.016124 6 6 0 -3.037486 2.864102 3.538892 7 1 0 -4.054746 2.847376 3.930938 8 6 0 -2.321264 4.060730 3.558914 9 6 0 -1.024629 4.049052 3.038266 10 1 0 -0.437539 4.967720 3.039752 11 6 0 -0.448116 2.892551 2.504115 12 6 0 -3.408007 0.458637 3.040909 13 1 0 -3.130446 -0.227583 3.850349 14 1 0 -4.448940 0.765045 3.186939 15 1 0 -3.360747 -0.104583 2.105159 16 6 0 -2.938131 5.333983 4.089637 17 1 0 -3.362742 5.932694 3.269477 18 1 0 -3.748650 5.117278 4.796834 19 1 0 -2.188591 5.956234 4.595766 20 6 0 0.951904 2.976002 1.964517 21 1 0 1.002040 2.562745 0.954921 22 1 0 1.306183 4.011957 1.932939 23 1 0 1.646731 2.395391 2.585771 24 6 0 -0.870164 -1.180772 2.979504 25 6 0 -1.695880 -2.301815 2.753553 26 6 0 -1.823546 -3.269920 3.762104 27 1 0 -2.460923 -4.134733 3.573063 28 6 0 -1.165479 -3.162635 4.984991 29 6 0 -0.349883 -2.042656 5.192054 30 1 0 0.181922 -1.937056 6.138473 31 6 0 -0.180493 -1.053757 4.220017 32 6 0 -2.487393 -2.526222 1.490022 33 1 0 -2.123837 -1.928177 0.653739 34 1 0 -2.448100 -3.581591 1.195313 35 1 0 -3.542298 -2.263606 1.641424 36 6 0 -1.305900 -4.222643 6.053267 37 1 0 -0.345182 -4.726090 6.235165 38 1 0 -1.625646 -3.781037 7.007603 39 1 0 -2.039916 -4.983855 5.761946 40 6 0 0.741675 0.104470 4.535558 41 1 0 0.198681 1.057922 4.557816 42 1 0 1.219280 -0.046024 5.510885 43 1 0 1.537920 0.205529 3.782750 44 6 0 3.930799 2.412614 0.640340 45 6 0 3.314408 3.164063 -0.382771 46 6 0 3.772606 4.459599 -0.665515 47 1 0 3.283056 5.023516 -1.461478 48 6 0 4.841471 5.035922 0.018316 49 6 0 5.463436 4.271754 1.013369 50 1 0 6.310382 4.692798 1.557222 51 6 0 5.029781 2.985069 1.346135 52 6 0 2.208150 2.630655 -1.255085 53 1 0 1.347545 3.313257 -1.253925 54 1 0 2.555244 2.536219 -2.292831 55 1 0 1.857851 1.647998 -0.933170 56 6 0 5.307330 6.441640 -0.285488 57 1 0 4.946658 7.149254 0.476564 58 1 0 6.404021 6.503192 -0.292963 59 1 0 4.933741 6.781130 -1.259806 60 6 0 5.766507 2.249942 2.447163 61 1 0 6.239940 1.332278 2.072963 62 1 0 6.544035 2.891386 2.879943 63 1 0 5.076273 1.942712 3.245474 64 6 0 4.753573 -0.431970 0.737719 65 6 0 5.187113 -1.409461 1.677295 66 6 0 6.171089 -2.334284 1.304950 67 1 0 6.486909 -3.081825 2.033829 68 6 0 6.768631 -2.318206 0.042323 69 6 0 6.367563 -1.323716 -0.852866 70 1 0 6.831850 -1.277319 -1.839006 71 6 0 5.375802 -0.385673 -0.539410 72 6 0 4.639634 -1.490253 3.087542 73 1 0 3.600904 -1.847515 3.094718 74 1 0 5.248372 -2.173510 3.693593 75 1 0 4.631822 -0.498973 3.559889 76 6 0 7.798536 -3.353146 -0.349252 77 1 0 8.361019 -3.704608 0.525543 78 1 0 7.318148 -4.232462 -0.806027 79 1 0 8.509772 -2.949124 -1.081425 80 6 0 5.022731 0.634714 -1.595146 81 1 0 5.396345 1.630726 -1.327322 82 1 0 5.456391 0.345729 -2.558083 83 1 0 3.939417 0.715158 -1.722679 84 1 0 -5.155152 6.358009 -3.420958 85 6 0 -5.276715 5.469177 -4.053363 86 6 0 -4.711110 4.239505 -3.380353 87 1 0 -4.763728 5.667712 -5.006981 88 1 0 -6.344551 5.343609 -4.276383 89 6 0 -3.724347 4.338301 -2.399717 90 6 0 -5.146910 2.958932 -3.729039 91 6 0 -3.166391 3.217704 -1.765029 92 1 0 -3.383591 5.328401 -2.093782 93 1 0 -5.924802 2.847830 -4.485625 94 6 0 -4.612671 1.805346 -3.145770 95 6 0 -3.602241 1.918106 -2.142481 96 6 0 -2.148242 3.504951 -0.684471 97 6 0 -5.159128 0.471002 -3.613196 98 15 0 -2.978245 0.281026 -1.528068 99 1 0 -1.121780 3.324696 -1.031645 100 1 0 -2.218447 4.553347 -0.367814 101 1 0 -2.285363 2.880342 0.204105 102 1 0 -5.712099 -0.041423 -2.814950 103 1 0 -5.834143 0.613417 -4.466099 104 1 0 -4.346277 -0.205208 -3.914178 105 14 0 -0.936207 0.513955 -0.508609 106 6 0 -4.392531 -0.457092 -0.582996 107 15 0 0.501462 -1.215988 -1.047027 108 6 0 -4.667378 -1.837764 -0.796467 109 6 0 -5.254159 0.285689 0.266661 110 6 0 1.652143 -0.877133 -2.461505 111 6 0 -0.083852 -2.970468 -1.382463 112 6 0 -5.753623 -2.436248 -0.152031 113 6 0 -3.808975 -2.700579 -1.689200 114 6 0 -6.332412 -0.363233 0.886688 115 6 0 -5.069305 1.754634 0.558039 116 6 0 2.798755 -1.718200 -2.557962 117 6 0 1.454299 0.135892 -3.437999 118 6 0 0.043894 -4.030741 -0.443810 119 6 0 -0.686392 -3.247360 -2.644190 120 1 0 -5.942480 -3.496535 -0.325770 121 6 0 -6.599572 -1.719875 0.700869 122 1 0 -2.804334 -2.831825 -1.273881 123 1 0 -4.251699 -3.696962 -1.808821 124 1 0 -3.679959 -2.246145 -2.679360 125 1 0 -6.979269 0.218612 1.544595 126 1 0 -5.380778 2.376851 -0.289975 127 1 0 -5.659310 2.045277 1.435555 128 1 0 -4.021696 1.991077 0.760025 129 6 0 3.697103 -1.532704 -3.612531 130 6 0 3.119455 -2.817557 -1.569553 131 6 0 2.413536 0.296831 -4.449345 132 6 0 0.253050 1.053422 -3.497240 133 6 0 -0.451783 -5.301489 -0.773426 134 6 0 0.725886 -3.906841 0.896651 135 6 0 -1.126058 -4.545110 -2.929549 136 6 0 -0.946097 -2.197467 -3.697692 137 6 0 -7.754345 -2.400564 1.399387 138 1 0 4.569282 -2.183673 -3.668552 139 6 0 3.536764 -0.521914 -4.560704 140 1 0 2.399107 -3.641955 -1.637954 141 1 0 4.125046 -3.209017 -1.754587 142 1 0 3.105736 -2.446786 -0.537274 143 1 0 2.256665 1.082668 -5.188749 144 1 0 0.278502 1.811027 -2.706477 145 1 0 0.226620 1.574645 -4.462265 146 1 0 -0.690483 0.511372 -3.386609 147 1 0 -0.354935 -6.099280 -0.036790 148 6 0 -1.035098 -5.587084 -2.006975 149 1 0 0.290886 -3.125340 1.523878 150 1 0 0.649898 -4.851288 1.449042 151 1 0 1.788119 -3.661909 0.780709 152 1 0 -1.583332 -4.732584 -3.901400 153 1 0 -0.018846 -1.829457 -4.150142 154 1 0 -1.576846 -2.610909 -4.493530 155 1 0 -1.477744 -1.344080 -3.259518 156 1 0 -8.376624 -2.956535 0.684062 157 1 0 -7.393123 -3.124425 2.145066 158 1 0 -8.390703 -1.671760 1.916519 159 6 0 4.569364 -0.297364 -5.639291 160 6 0 -1.576498 -6.961241 -2.324281 161 1 0 5.404764 0.307433 -5.253581 162 1 0 4.989013 -1.248571 -5.991825 163 1 0 4.141496 0.236727 -6.496938 164 1 0 -2.669392 -6.988688 -2.197242 165 1 0 -1.362031 -7.241041 -3.364182 166 1 0 -1.143943 -7.721179 -1.661630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304803 0.0219995 0.0206075 Leave Link 202 at Wed May 11 23:37:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16875.8065212917 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= 166 NActive= 166 NUniq= 166 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= -0.4565617566 Hartrees. Nuclear repulsion after empirical dispersion term = 16875.3499595351 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed May 11 23:38:03 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.96D-07 NDBF= 10330 NBFD= 10330 NRank= 10217 NBFDU= 10217 S*AI*S= 17.2825202457 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1858 1862 1872 1877 1900 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Wed May 11 23:54:28 2016, MaxMem= 2147483648 cpu: 7747.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 11 23:54:38 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007329 0.000530 0.000424 Ang= 0.84 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20014780296 Leave Link 401 at Wed May 11 23:56:02 2016, MaxMem= 2147483648 cpu: 617.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89545112505 DIIS: error= 9.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89545112505 IErMin= 1 ErrMin= 9.02D-04 ErrMax= 9.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=4.44D-03 OVMax= 6.78D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.52D-05 CP: 1.00D+00 E= -4739.89726745629 Delta-E= -0.001816331234 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89726745629 IErMin= 2 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.30D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-02 0.990D+00 Coeff: 0.999D-02 0.990D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=1.07D-03 DE=-1.82D-03 OVMax= 3.18D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 9.89D-01 E= -4739.89721081125 Delta-E= 0.000056645040 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89726745629 IErMin= 2 ErrMin= 6.29D-05 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-05 BMatP= 1.29D-05 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.930D-03 0.694D+00 0.307D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.409D-03 0.740D+00 0.260D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=7.01D-04 DE= 5.66D-05 OVMax= 2.19D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -4739.89796932341 Delta-E= -0.000758512164 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89796932341 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=7.01D-04 DE=-7.59D-04 OVMax= 1.51D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89797781198 Delta-E= -0.000008488572 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89797781198 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D+00 0.584D+00 Coeff: 0.416D+00 0.584D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=1.01D-03 DE=-8.49D-06 OVMax= 2.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 9.83D-01 E= -4739.89795852533 Delta-E= 0.000019286650 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89797781198 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-01 0.584D+00 0.356D+00 Coeff: 0.599D-01 0.584D+00 0.356D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=6.22D-04 DE= 1.93D-05 OVMax= 1.81D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.01D+00 3.67D-01 E= -4739.89798912768 Delta-E= -0.000030602350 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89798912768 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.365D+00 0.261D+00 0.379D+00 Coeff: -0.375D-02 0.365D+00 0.261D+00 0.379D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=1.23D-04 DE=-3.06D-05 OVMax= 3.29D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.01D+00 4.29D-01 5.38D-01 E= -4739.89799102975 Delta-E= -0.000001902063 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89799102975 IErMin= 5 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.201D+00 0.146D+00 0.248D+00 0.410D+00 Coeff: -0.616D-02 0.201D+00 0.146D+00 0.248D+00 0.410D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=2.37D-05 DE=-1.90D-06 OVMax= 8.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.01D+00 4.21D-01 5.28D-01 6.84D-01 E= -4739.89799110953 Delta-E= -0.000000079781 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89799110953 IErMin= 6 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 9.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.103D+00 0.746D-01 0.135D+00 0.319D+00 0.373D+00 Coeff: -0.397D-02 0.103D+00 0.746D-01 0.135D+00 0.319D+00 0.373D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.40D-08 MaxDP=8.33D-06 DE=-7.98D-08 OVMax= 3.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.18D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.24D-01 7.35D-01 CP: 5.71D-01 E= -4739.89799113269 Delta-E= -0.000000023159 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89799113269 IErMin= 7 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.325D-01 0.235D-01 0.453D-01 0.136D+00 0.245D+00 Coeff-Com: 0.519D+00 Coeff: -0.146D-02 0.325D-01 0.235D-01 0.453D-01 0.136D+00 0.245D+00 Coeff: 0.519D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=4.13D-06 DE=-2.32D-08 OVMax= 1.19D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.01D+00 4.20D-01 5.25D-01 7.21D-01 CP: 6.29D-01 7.21D-01 E= -4739.89799113486 Delta-E= -0.000000002172 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89799113486 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.879D-02 0.631D-02 0.130D-01 0.484D-01 0.111D+00 Coeff-Com: 0.339D+00 0.474D+00 Coeff: -0.489D-03 0.879D-02 0.631D-02 0.130D-01 0.484D-01 0.111D+00 Coeff: 0.339D+00 0.474D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.81D-06 DE=-2.17D-09 OVMax= 5.65D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.01D+00 4.20D-01 5.25D-01 7.25D-01 CP: 6.20D-01 7.78D-01 6.10D-01 E= -4739.89799113510 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89799113510 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.298D-02 0.213D-02 0.477D-02 0.216D-01 0.578D-01 Coeff-Com: 0.201D+00 0.361D+00 0.349D+00 Coeff: -0.201D-03 0.298D-02 0.213D-02 0.477D-02 0.216D-01 0.578D-01 Coeff: 0.201D+00 0.361D+00 0.349D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.34D-06 DE=-2.40D-10 OVMax= 2.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.77D-09 CP: 1.00D+00 1.01D+00 4.20D-01 5.25D-01 7.25D-01 CP: 6.23D-01 7.66D-01 7.08D-01 5.53D-01 E= -4739.89799113521 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89799113521 IErMin=10 ErrMin= 5.29D-08 ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-12 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-04 0.976D-03 0.702D-03 0.170D-02 0.891D-02 0.265D-01 Coeff-Com: 0.987D-01 0.199D+00 0.266D+00 0.398D+00 Coeff: -0.835D-04 0.976D-03 0.702D-03 0.170D-02 0.891D-02 0.265D-01 Coeff: 0.987D-01 0.199D+00 0.266D+00 0.398D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=2.80D-07 DE=-1.16D-10 OVMax= 7.76D-07 SCF Done: E(RB97D) = -4739.89799114 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0031 KE= 4.725075666330D+03 PE=-4.487150978402D+04 EE= 1.853118616702D+04 Leave Link 502 at Thu May 12 00:12:39 2016, MaxMem= 2147483648 cpu: 7795.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 00:12:44 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 00:12:46 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 00:15:34 2016, MaxMem= 2147483648 cpu: 1333.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.65312946D-01-4.20510222D-01-7.14541214D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000077443 0.000008811 -0.000156088 2 15 -0.000078353 -0.000083173 0.000163687 3 14 -0.000002171 -0.000265677 0.000057360 4 6 0.000028802 0.000046615 0.000020593 5 6 -0.000059397 -0.000073870 -0.000058266 6 6 -0.000056408 0.000024784 0.000011896 7 1 -0.000002413 0.000001252 0.000003133 8 6 0.000025247 0.000002651 -0.000024398 9 6 0.000016187 0.000097388 0.000064270 10 1 0.000012651 0.000007668 0.000009171 11 6 -0.000060606 0.000028886 -0.000091179 12 6 0.000082490 0.000010512 0.000085918 13 1 0.000021711 -0.000023704 0.000003058 14 1 -0.000067264 0.000011582 -0.000020090 15 1 0.000027743 -0.000042143 -0.000094964 16 6 0.000040331 -0.000068596 -0.000023990 17 1 -0.000018726 0.000037032 -0.000028738 18 1 -0.000036601 0.000006605 0.000026979 19 1 0.000025950 0.000038413 0.000021086 20 6 -0.000092071 -0.000073727 0.000035607 21 1 -0.000075234 0.000040617 0.000050194 22 1 0.000027654 0.000034793 -0.000040070 23 1 0.000022099 -0.000007721 0.000021501 24 6 -0.000004852 0.000029794 0.000085931 25 6 -0.000141727 -0.000002285 0.000016853 26 6 -0.000066840 -0.000039911 0.000015517 27 1 -0.000003362 -0.000011340 -0.000003998 28 6 0.000032166 0.000015871 -0.000022703 29 6 0.000020587 -0.000005644 0.000053201 30 1 0.000008384 0.000003897 0.000006669 31 6 0.000009416 0.000026895 0.000022469 32 6 -0.000085105 0.000013442 0.000111885 33 1 -0.000024829 -0.000042427 -0.000039546 34 1 0.000041169 -0.000039341 -0.000029291 35 1 -0.000017799 0.000010068 0.000007344 36 6 -0.000009147 0.000059885 -0.000063220 37 1 0.000033390 -0.000021728 0.000024569 38 1 -0.000021144 0.000005471 0.000051902 39 1 -0.000029810 -0.000032351 -0.000004488 40 6 -0.000051605 -0.000019597 0.000039545 41 1 0.000002499 0.000018824 0.000028220 42 1 0.000024643 -0.000005827 0.000046561 43 1 0.000041308 0.000015264 0.000037721 44 6 0.000154903 0.000024165 -0.000154676 45 6 0.000030143 0.000021476 -0.000109252 46 6 -0.000062101 0.000066712 -0.000062752 47 1 -0.000010572 0.000003861 0.000000751 48 6 0.000014588 -0.000010689 0.000029267 49 6 0.000037455 0.000042156 0.000013093 50 1 0.000008710 0.000000140 0.000008921 51 6 -0.000012628 -0.000032212 -0.000040723 52 6 0.000083492 0.000103897 -0.000000380 53 1 -0.000029031 0.000029246 -0.000007047 54 1 0.000016366 -0.000026307 -0.000032832 55 1 -0.000008996 -0.000059214 0.000011451 56 6 -0.000036335 -0.000096659 0.000008053 57 1 0.000000235 0.000045234 0.000023483 58 1 0.000052382 0.000014351 -0.000000563 59 1 -0.000010909 0.000021012 -0.000037049 60 6 -0.000085012 0.000005857 -0.000034049 61 1 0.000006492 -0.000068234 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0.000048731 -0.000084724 0.000052975 86 6 0.000001905 0.000010297 0.000006718 87 1 0.000010429 0.000025799 -0.000049761 88 1 -0.000044976 0.000007005 -0.000023359 89 6 0.000000250 0.000089690 -0.000001069 90 6 0.000006589 -0.000020922 -0.000087980 91 6 -0.000019208 -0.000023073 0.000097019 92 1 0.000010310 0.000005620 0.000003795 93 1 -0.000009191 -0.000008624 -0.000001122 94 6 -0.000128986 0.000000774 -0.000022474 95 6 -0.000110691 -0.000030130 0.000178906 96 6 -0.000052929 0.000049112 -0.000074175 97 6 -0.000017584 0.000121676 0.000004614 98 15 0.000001615 -0.000003318 0.000198579 99 1 0.000008738 -0.000003626 0.000042423 100 1 -0.000004115 0.000073061 0.000002359 101 1 -0.000166632 -0.000010850 0.000227010 102 1 -0.000013018 0.000007407 -0.000062919 103 1 -0.000023247 0.000006963 -0.000045060 104 1 0.000038294 -0.000045592 -0.000053829 105 14 -0.000072901 -0.000041651 0.000046020 106 6 -0.000076203 0.000097953 0.000109543 107 15 -0.000043742 0.000198066 0.000232486 108 6 0.000054533 -0.000020500 0.000030521 109 6 0.000060774 -0.000014953 0.000000307 110 6 0.000006126 -0.000047967 0.000071218 111 6 -0.000121537 -0.000002350 0.000074467 112 6 -0.000036597 -0.000094873 0.000004025 113 6 -0.000021017 0.000014203 0.000013524 114 6 -0.000041984 0.000007003 0.000052159 115 6 0.000026369 -0.000016527 -0.000139098 116 6 0.000038597 -0.000087349 -0.000006517 117 6 0.000006700 0.000244145 0.000016150 118 6 -0.000068357 -0.000003260 0.000031356 119 6 -0.000053587 0.000057033 -0.000074940 120 1 -0.000007550 -0.000001373 -0.000012822 121 6 0.000006059 -0.000018245 -0.000003759 122 1 0.000107860 0.000016261 -0.000004745 123 1 -0.000032766 -0.000054643 -0.000007762 124 1 -0.000009151 -0.000020863 -0.000038767 125 1 -0.000004634 0.000005965 -0.000011228 126 1 0.000053060 0.000029680 -0.000080572 127 1 -0.000016019 0.000022689 0.000033520 128 1 0.000268510 0.000020095 0.000009794 129 6 0.000033030 -0.000053804 -0.000037388 130 6 -0.000027561 -0.000034458 -0.000062554 131 6 -0.000030124 -0.000014206 -0.000111708 132 6 0.000235549 0.000072101 -0.000225766 133 6 0.000004858 -0.000069884 0.000024849 134 6 0.000056375 0.000015585 -0.000114176 135 6 -0.000047903 -0.000043384 -0.000061354 136 6 0.000111240 -0.000172873 -0.000087859 137 6 0.000068559 0.000058607 -0.000033202 138 1 -0.000007711 -0.000010328 -0.000012340 139 6 -0.000059841 -0.000055533 0.000004665 140 1 0.000030077 -0.000005697 0.000013133 141 1 0.000042334 0.000007254 -0.000008056 142 1 -0.000010648 0.000073161 0.000084334 143 1 -0.000015288 -0.000003555 -0.000002559 144 1 0.000045754 0.000090266 -0.000095396 145 1 0.000018789 0.000042499 -0.000030687 146 1 -0.000011175 -0.000022599 -0.000134052 147 1 0.000021617 -0.000006229 0.000001021 148 6 -0.000006850 0.000033280 0.000000089 149 1 0.000005137 0.000027381 -0.000017150 150 1 0.000000049 -0.000038912 0.000021946 151 1 0.000123030 0.000040390 -0.000004830 152 1 0.000004357 0.000011712 -0.000006794 153 1 -0.000076645 -0.000090083 -0.000030841 154 1 -0.000040776 -0.000039667 -0.000047805 155 1 -0.000049060 -0.000083055 -0.000083987 156 1 -0.000036205 -0.000026357 -0.000019434 157 1 0.000003361 -0.000034965 0.000029099 158 1 -0.000026619 0.000027558 0.000025221 159 6 -0.000065982 -0.000017215 0.000055342 160 6 0.000043565 0.000067808 0.000016991 161 1 0.000039925 0.000027593 0.000016309 162 1 0.000032270 -0.000037267 -0.000017484 163 1 -0.000001532 0.000021816 -0.000042279 164 1 -0.000049906 -0.000010569 0.000006531 165 1 -0.000009033 -0.000027897 -0.000041829 166 1 0.000007307 -0.000037758 0.000023984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268510 RMS 0.000058713 Leave Link 716 at Thu May 12 00:15:36 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001584465 RMS 0.000166445 Search for a local minimum. Step number 23 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16644D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 DE= -9.63D-05 DEPred=-8.04D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 1.4142D-01 1.8849D-01 Trust test= 1.20D+00 RLast= 6.28D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00165 0.00354 0.00512 0.00517 0.00532 Eigenvalues --- 0.00533 0.00543 0.00544 0.00559 0.00576 Eigenvalues --- 0.00577 0.00578 0.00579 0.00579 0.00580 Eigenvalues --- 0.00585 0.00588 0.00591 0.00596 0.00598 Eigenvalues --- 0.00604 0.00607 0.00618 0.00620 0.00632 Eigenvalues --- 0.00667 0.00728 0.00851 0.00967 0.01063 Eigenvalues --- 0.01135 0.01153 0.01171 0.01198 0.01217 Eigenvalues --- 0.01228 0.01257 0.01262 0.01273 0.01283 Eigenvalues --- 0.01305 0.01307 0.01309 0.01320 0.01326 Eigenvalues --- 0.01335 0.01340 0.01358 0.01367 0.01390 Eigenvalues --- 0.01405 0.01435 0.01456 0.01460 0.01465 Eigenvalues --- 0.01467 0.01468 0.01470 0.01485 0.01494 Eigenvalues --- 0.01507 0.01586 0.01672 0.01718 0.01750 Eigenvalues --- 0.01781 0.01790 0.01812 0.01846 0.01865 Eigenvalues --- 0.01887 0.01905 0.01928 0.01937 0.01948 Eigenvalues --- 0.01967 0.02021 0.02028 0.02029 0.02031 Eigenvalues --- 0.02031 0.02031 0.02032 0.02034 0.02035 Eigenvalues --- 0.02035 0.02036 0.02038 0.02044 0.02049 Eigenvalues --- 0.02049 0.02053 0.02054 0.02057 0.02059 Eigenvalues --- 0.02061 0.02063 0.02064 0.02074 0.02075 Eigenvalues --- 0.02089 0.02104 0.02650 0.03251 0.03521 Eigenvalues --- 0.03924 0.04453 0.05662 0.05836 0.06216 Eigenvalues --- 0.06662 0.06882 0.06930 0.06937 0.06961 Eigenvalues --- 0.06985 0.07004 0.07031 0.07039 0.07051 Eigenvalues --- 0.07053 0.07064 0.07066 0.07067 0.07068 Eigenvalues --- 0.07068 0.07071 0.07075 0.07077 0.07079 Eigenvalues --- 0.07084 0.07091 0.07103 0.07111 0.07119 Eigenvalues --- 0.07123 0.07126 0.07129 0.07136 0.07148 Eigenvalues --- 0.07150 0.07150 0.07150 0.07153 0.07155 Eigenvalues --- 0.07166 0.07167 0.07184 0.07185 0.07186 Eigenvalues --- 0.07193 0.07208 0.07216 0.07223 0.07234 Eigenvalues --- 0.07248 0.07278 0.07326 0.07431 0.07473 Eigenvalues --- 0.08258 0.08965 0.09360 0.10128 0.11004 Eigenvalues --- 0.11251 0.11856 0.12929 0.14533 0.14803 Eigenvalues --- 0.15219 0.15510 0.15817 0.15928 0.15956 Eigenvalues --- 0.15972 0.15983 0.15991 0.15992 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16018 0.16024 0.16027 0.16030 0.16044 Eigenvalues --- 0.16066 0.16138 0.16275 0.16326 0.16725 Eigenvalues --- 0.17673 0.20405 0.20746 0.21035 0.21178 Eigenvalues --- 0.21255 0.21492 0.21713 0.21940 0.22261 Eigenvalues --- 0.22657 0.23139 0.23195 0.23419 0.23430 Eigenvalues --- 0.23437 0.23450 0.23453 0.23461 0.23464 Eigenvalues --- 0.23472 0.23476 0.23478 0.23479 0.23484 Eigenvalues --- 0.23488 0.23517 0.23572 0.23969 0.24256 Eigenvalues --- 0.24459 0.24745 0.24864 0.24942 0.24958 Eigenvalues --- 0.24970 0.24977 0.24980 0.24981 0.24982 Eigenvalues --- 0.24985 0.24987 0.24988 0.24988 0.24989 Eigenvalues --- 0.24992 0.24992 0.24993 0.24994 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.25000 0.25359 Eigenvalues --- 0.26322 0.28807 0.29178 0.30033 0.30428 Eigenvalues --- 0.30543 0.30574 0.30621 0.30701 0.30771 Eigenvalues --- 0.30797 0.30856 0.30911 0.30916 0.30927 Eigenvalues --- 0.30935 0.30941 0.30944 0.30979 0.30996 Eigenvalues --- 0.31023 0.31071 0.31083 0.31166 0.31249 Eigenvalues --- 0.31645 0.32431 0.32868 0.33283 0.33299 Eigenvalues --- 0.33313 0.33328 0.33335 0.33341 0.33353 Eigenvalues --- 0.33387 0.33427 0.33446 0.33483 0.33507 Eigenvalues --- 0.33509 0.33516 0.33519 0.33563 0.33576 Eigenvalues --- 0.33583 0.33586 0.33595 0.33609 0.33621 Eigenvalues --- 0.33624 0.33628 0.33634 0.33648 0.33652 Eigenvalues --- 0.33653 0.33654 0.33657 0.33669 0.33676 Eigenvalues --- 0.33682 0.33699 0.33707 0.33711 0.33713 Eigenvalues --- 0.33719 0.33721 0.33729 0.33736 0.33736 Eigenvalues --- 0.33741 0.33743 0.33748 0.33749 0.33758 Eigenvalues --- 0.33765 0.33769 0.33774 0.33775 0.33787 Eigenvalues --- 0.33792 0.33807 0.33814 0.33817 0.33825 Eigenvalues --- 0.33860 0.33890 0.33922 0.33949 0.33967 Eigenvalues --- 0.33981 0.34003 0.34012 0.34066 0.34156 Eigenvalues --- 0.34292 0.34373 0.34388 0.34417 0.34447 Eigenvalues --- 0.34454 0.34463 0.34469 0.34472 0.34473 Eigenvalues --- 0.34475 0.34480 0.34513 0.34517 0.34527 Eigenvalues --- 0.34532 0.34539 0.34544 0.34591 0.35561 Eigenvalues --- 0.36722 0.37643 0.37994 0.38275 0.38520 Eigenvalues --- 0.38911 0.39125 0.39239 0.39327 0.39572 Eigenvalues --- 0.39702 0.39721 0.39818 0.40088 0.40308 Eigenvalues --- 0.40656 0.40773 0.42300 0.42333 0.42437 Eigenvalues --- 0.42463 0.42530 0.42578 0.42689 0.42939 Eigenvalues --- 0.43831 0.44039 0.44116 0.44189 0.44211 Eigenvalues --- 0.44275 0.44408 0.44473 0.44547 0.44606 Eigenvalues --- 0.44636 0.44656 0.44677 0.44696 0.44708 Eigenvalues --- 0.45128 0.45217 0.45249 0.45319 0.45346 Eigenvalues --- 0.45395 0.45447 0.45496 0.45665 0.50159 Eigenvalues --- 0.51395 0.56116 0.62531 0.74589 0.86131 Eigenvalues --- 0.96996 1.13099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.38653972D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.21D-04 SmlDif= 1.00D-05 RMS Error= 0.2634862789D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.64242 0.20327 0.06221 0.07279 0.01932 Iteration 1 RMS(Cart)= 0.01568173 RMS(Int)= 0.00007883 Iteration 2 RMS(Cart)= 0.00018108 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60359 0.00030 -0.00033 -0.00076 -0.00109 4.60250 R2 3.52392 0.00011 -0.00013 -0.00038 -0.00051 3.52341 R3 3.53058 0.00033 -0.00026 0.00022 -0.00004 3.53055 R4 4.31643 -0.00016 -0.00083 -0.00057 -0.00140 4.31503 R5 4.30560 0.00033 -0.00032 -0.00035 -0.00066 4.30494 R6 3.52108 0.00028 -0.00018 0.00008 -0.00010 3.52098 R7 3.51598 0.00015 -0.00015 -0.00008 -0.00023 3.51575 R8 4.73714 0.00034 -0.00082 -0.00175 -0.00257 4.73456 R9 2.68537 -0.00003 0.00003 0.00003 0.00006 2.68542 R10 2.67799 -0.00002 0.00023 -0.00047 -0.00024 2.67774 R11 2.65034 0.00006 0.00010 -0.00024 -0.00014 2.65020 R12 2.85691 0.00000 0.00016 -0.00017 -0.00001 2.85690 R13 2.06041 0.00000 0.00002 0.00002 0.00004 2.06044 R14 2.63567 0.00006 0.00007 -0.00008 -0.00002 2.63566 R15 2.64053 0.00002 0.00009 -0.00008 0.00001 2.64055 R16 2.85553 0.00000 0.00012 -0.00020 -0.00008 2.85545 R17 2.06026 0.00001 0.00002 0.00002 0.00003 2.06029 R18 2.64236 0.00008 0.00013 -0.00022 -0.00009 2.64227 R19 2.83974 -0.00014 0.00020 -0.00045 -0.00025 2.83949 R20 2.07279 0.00002 -0.00002 0.00015 0.00013 2.07292 R21 2.06902 0.00006 -0.00007 0.00018 0.00010 2.06912 R22 2.06584 0.00010 -0.00008 0.00011 0.00003 2.06587 R23 2.07991 0.00005 -0.00006 0.00014 0.00007 2.07999 R24 2.07356 0.00005 -0.00005 0.00011 0.00006 2.07363 R25 2.07455 0.00005 -0.00005 0.00013 0.00007 2.07462 R26 2.06368 -0.00007 -0.00007 0.00015 0.00009 2.06377 R27 2.06984 0.00004 -0.00006 0.00013 0.00007 2.06991 R28 2.07513 0.00003 -0.00006 0.00019 0.00013 2.07526 R29 2.66552 0.00026 0.00016 -0.00035 -0.00019 2.66533 R30 2.69288 0.00026 0.00013 -0.00004 0.00009 2.69297 R31 2.65283 0.00003 0.00010 -0.00012 -0.00002 2.65281 R32 2.84927 0.00001 0.00019 -0.00035 -0.00017 2.84910 R33 2.06135 0.00001 0.00002 0.00000 0.00002 2.06137 R34 2.63209 -0.00003 0.00007 -0.00016 -0.00009 2.63201 R35 2.64725 -0.00003 0.00009 -0.00006 0.00003 2.64728 R36 2.85627 0.00000 0.00012 -0.00021 -0.00009 2.85617 R37 2.06117 0.00001 0.00002 0.00000 0.00002 2.06119 R38 2.63985 0.00003 0.00010 -0.00027 -0.00017 2.63969 R39 2.86058 0.00005 0.00020 -0.00038 -0.00018 2.86040 R40 2.06075 0.00000 -0.00010 0.00020 0.00010 2.06086 R41 2.07199 0.00005 -0.00006 0.00015 0.00009 2.07207 R42 2.07415 0.00002 -0.00002 0.00014 0.00011 2.07426 R43 2.07829 0.00005 -0.00006 0.00013 0.00007 2.07836 R44 2.07699 0.00005 -0.00006 0.00016 0.00009 2.07708 R45 2.07276 0.00004 -0.00005 0.00012 0.00007 2.07283 R46 2.07389 0.00002 -0.00003 0.00013 0.00010 2.07399 R47 2.07183 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-1.09157 0.00004 0.00018 -0.00371 -0.00352 -1.09509 D362 -2.17589 -0.00005 -0.00032 -0.00254 -0.00285 -2.17874 D363 -0.07986 -0.00003 -0.00015 -0.00284 -0.00300 -0.08285 D364 2.01529 -0.00002 -0.00004 -0.00294 -0.00299 2.01230 D365 0.03356 -0.00003 0.00014 -0.00057 -0.00043 0.03313 D366 -3.14113 0.00000 0.00003 -0.00013 -0.00010 -3.14123 D367 -3.06058 -0.00009 -0.00042 0.00000 -0.00042 -3.06100 D368 0.04792 -0.00007 -0.00053 0.00044 -0.00010 0.04783 D369 1.21782 0.00004 0.00074 0.00133 0.00207 1.21989 D370 -2.96054 -0.00003 0.00075 0.00114 0.00189 -2.95865 D371 -0.88894 -0.00008 0.00087 0.00075 0.00163 -0.88731 D372 -1.97341 0.00008 0.00132 0.00074 0.00206 -1.97135 D373 0.13141 0.00001 0.00133 0.00055 0.00188 0.13330 D374 2.20302 -0.00004 0.00145 0.00017 0.00162 2.20464 D375 -0.89962 -0.00001 0.00006 -0.00099 -0.00093 -0.90055 D376 1.17844 -0.00001 0.00002 -0.00092 -0.00089 1.17755 D377 -3.00676 -0.00001 0.00003 -0.00089 -0.00086 -3.00762 D378 2.24892 0.00000 0.00005 -0.00093 -0.00087 2.24805 D379 -1.95620 0.00000 0.00002 -0.00085 -0.00083 -1.95703 D380 0.14178 0.00000 0.00003 -0.00083 -0.00080 0.14098 D381 -0.02923 0.00001 -0.00006 0.00024 0.00018 -0.02904 D382 3.07739 -0.00001 0.00047 -0.00133 -0.00086 3.07653 D383 -3.13299 0.00002 -0.00037 0.00151 0.00114 -3.13185 D384 -0.02637 0.00000 0.00016 -0.00006 0.00010 -0.02627 D385 -0.00563 -0.00002 0.00002 -0.00052 -0.00051 -0.00614 D386 -3.11210 0.00000 -0.00051 0.00105 0.00054 -3.11156 D387 -3.12279 -0.00001 0.00026 -0.00099 -0.00073 -3.12352 D388 0.05392 0.00001 -0.00026 0.00059 0.00032 0.05424 D389 -0.00860 0.00003 0.00006 -0.00031 -0.00025 -0.00885 D390 -3.12677 0.00000 -0.00033 0.00052 0.00019 -3.12659 D391 -3.12765 0.00007 0.00027 -0.00100 -0.00073 -3.12838 D392 0.03737 0.00003 -0.00012 -0.00017 -0.00029 0.03707 D393 -0.02584 -0.00003 -0.00034 0.00109 0.00075 -0.02509 D394 3.09241 0.00000 0.00005 0.00027 0.00032 3.09273 D395 -3.13402 -0.00006 -0.00023 0.00066 0.00043 -3.13359 D396 -0.01577 -0.00003 0.00016 -0.00016 0.00000 -0.01577 D397 -1.43643 0.00001 -0.00025 0.00015 -0.00010 -1.43654 D398 0.64295 0.00000 -0.00026 0.00019 -0.00007 0.64288 D399 2.76075 0.00001 -0.00025 0.00014 -0.00012 2.76063 D400 1.66887 -0.00001 0.00029 -0.00147 -0.00118 1.66768 D401 -2.53494 -0.00002 0.00028 -0.00144 -0.00115 -2.53609 D402 -0.41714 -0.00001 0.00029 -0.00149 -0.00120 -0.41834 D403 1.73893 0.00001 0.00026 -0.00129 -0.00104 1.73789 D404 -2.46484 0.00001 0.00024 -0.00122 -0.00098 -2.46582 D405 -0.35133 0.00002 0.00024 -0.00127 -0.00103 -0.35236 D406 -1.37836 -0.00002 -0.00015 -0.00044 -0.00059 -1.37894 D407 0.70106 -0.00002 -0.00016 -0.00037 -0.00053 0.70053 D408 2.81457 -0.00001 -0.00017 -0.00042 -0.00058 2.81399 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.136936 0.001800 NO RMS Displacement 0.015709 0.001200 NO Predicted change in Energy=-3.095824D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 00:15:51 2016, MaxMem= 2147483648 cpu: 98.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.87D-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 15 0 -0.514400 0.144032 1.701022 2 15 0 3.396663 0.740310 1.252287 3 14 0 1.676586 -0.747542 1.120924 4 6 0 -1.194191 1.696990 2.477293 5 6 0 -2.512109 1.686764 3.008720 6 6 0 -3.040693 2.878529 3.525535 7 1 0 -4.056983 2.862296 3.920161 8 6 0 -2.326467 4.076456 3.536566 9 6 0 -1.031615 4.064232 3.011494 10 1 0 -0.446576 4.984207 3.004800 11 6 0 -0.454606 2.905658 2.482527 12 6 0 -3.408559 0.469897 3.042899 13 1 0 -3.129049 -0.210206 3.856911 14 1 0 -4.449663 0.776245 3.188238 15 1 0 -3.362041 -0.099868 2.111065 16 6 0 -2.944051 5.351751 4.061394 17 1 0 -3.371947 5.944932 3.238872 18 1 0 -3.752230 5.137745 4.772134 19 1 0 -2.194102 5.978194 4.561798 20 6 0 0.942410 2.989011 1.935546 21 1 0 0.989297 2.565444 0.930025 22 1 0 1.292126 4.026103 1.891617 23 1 0 1.642635 2.417767 2.559534 24 6 0 -0.874045 -1.165894 2.983691 25 6 0 -1.698064 -2.288982 2.762365 26 6 0 -1.827342 -3.251336 3.776186 27 1 0 -2.463704 -4.117678 3.590709 28 6 0 -1.172123 -3.136384 4.999854 29 6 0 -0.357640 -2.014716 5.202199 30 1 0 0.172106 -1.903288 6.149115 31 6 0 -0.186918 -1.031393 4.224880 32 6 0 -2.486086 -2.521293 1.498186 33 1 0 -2.122065 -1.925847 0.660182 34 1 0 -2.442923 -3.577886 1.208274 35 1 0 -3.542122 -2.260919 1.645954 36 6 0 -1.314096 -4.190183 6.073981 37 1 0 -0.353084 -4.690991 6.261751 38 1 0 -1.637446 -3.743361 7.024726 39 1 0 -2.046071 -4.954276 5.784931 40 6 0 0.733440 0.129310 4.536117 41 1 0 0.188880 1.082016 4.554301 42 1 0 1.210522 -0.016814 5.512425 43 1 0 1.530194 0.228494 3.783547 44 6 0 3.929443 2.415807 0.635478 45 6 0 3.314509 3.163324 -0.391296 46 6 0 3.772707 4.457921 -0.678171 47 1 0 3.284321 5.018677 -1.477090 48 6 0 4.840404 5.036961 0.005173 49 6 0 5.460853 4.276764 1.004207 50 1 0 6.306713 4.700125 1.547971 51 6 0 5.026842 2.991328 1.341159 52 6 0 2.210432 2.625740 -1.263782 53 1 0 1.350505 3.309258 -1.269499 54 1 0 2.560695 2.524475 -2.299876 55 1 0 1.858088 1.645389 -0.936873 56 6 0 5.306453 6.441583 -0.303151 57 1 0 4.944792 7.151971 0.455910 58 1 0 6.403194 6.503176 -0.309568 59 1 0 4.933950 6.777421 -1.279197 60 6 0 5.761712 2.260573 2.446156 61 1 0 6.237853 1.342767 2.075592 62 1 0 6.536821 2.904752 2.879302 63 1 0 5.069792 1.954062 3.243353 64 6 0 4.751636 -0.427845 0.741649 65 6 0 5.182676 -1.404700 1.682919 66 6 0 6.168150 -2.329267 1.314196 67 1 0 6.481919 -3.076366 2.044441 68 6 0 6.769602 -2.313534 0.053434 69 6 0 6.370657 -1.319930 -0.843684 70 1 0 6.837918 -1.273843 -1.828451 71 6 0 5.377396 -0.382315 -0.533813 72 6 0 4.630250 -1.485290 3.091104 73 1 0 3.592190 -1.844799 3.094662 74 1 0 5.238369 -2.166614 3.700015 75 1 0 4.618370 -0.493454 3.562279 76 6 0 7.801323 -3.348061 -0.334297 77 1 0 8.361030 -3.698888 0.542586 78 1 0 7.323004 -4.227829 -0.792472 79 1 0 8.514815 -2.943785 -1.064198 80 6 0 5.027779 0.637419 -1.591232 81 1 0 5.401622 1.633428 -1.323323 82 1 0 5.463945 0.347104 -2.552661 83 1 0 3.944851 0.718610 -1.721622 84 1 0 -5.174574 6.336921 -3.438390 85 6 0 -5.274288 5.450107 -4.077482 86 6 0 -4.711323 4.222590 -3.398466 87 1 0 -4.743204 5.658171 -5.019137 88 1 0 -6.335977 5.315484 -4.323585 89 6 0 -3.746953 4.325936 -2.396303 90 6 0 -5.127685 2.939706 -3.762170 91 6 0 -3.191795 3.207567 -1.755342 92 1 0 -3.423039 5.317685 -2.077612 93 1 0 -5.888667 2.824941 -4.535247 94 6 0 -4.594523 1.788529 -3.173406 95 6 0 -3.605923 1.905722 -2.149266 96 6 0 -2.203117 3.500064 -0.649269 97 6 0 -5.118039 0.451182 -3.657740 98 15 0 -2.978209 0.271042 -1.532609 99 1 0 -1.166254 3.336206 -0.973094 100 1 0 -2.295133 4.545150 -0.327078 101 1 0 -2.353170 2.867262 0.231370 102 1 0 -5.681107 -0.070701 -2.872674 103 1 0 -5.777694 0.591041 -4.523039 104 1 0 -4.292519 -0.215298 -3.945854 105 14 0 -0.936994 0.508975 -0.513073 106 6 0 -4.390987 -0.465968 -0.584887 107 15 0 0.503198 -1.220285 -1.041672 108 6 0 -4.662773 -1.848189 -0.791346 109 6 0 -5.255215 0.279661 0.259432 110 6 0 1.654998 -0.885416 -2.456046 111 6 0 -0.078282 -2.977353 -1.370942 112 6 0 -5.748308 -2.445490 -0.144736 113 6 0 -3.800959 -2.713749 -1.677925 114 6 0 -6.333015 -0.367843 0.881623 115 6 0 -5.073180 1.750533 0.542517 116 6 0 2.803393 -1.724529 -2.547754 117 6 0 1.457586 0.124712 -3.435565 118 6 0 0.049217 -4.034388 -0.428590 119 6 0 -0.677394 -3.259881 -2.633138 120 1 0 -5.934495 -3.507207 -0.312606 121 6 0 -6.596937 -1.726097 0.703014 122 1 0 -2.796690 -2.840442 -1.260104 123 1 0 -4.241361 -3.711739 -1.792962 124 1 0 -3.671303 -2.264028 -2.670191 125 1 0 -6.981858 0.216342 1.535513 126 1 0 -5.383044 2.367287 -0.310205 127 1 0 -5.666094 2.045490 1.416682 128 1 0 -4.026380 1.989423 0.746082 129 6 0 3.702836 -1.541333 -3.601683 130 6 0 3.125695 -2.818721 -1.554401 131 6 0 2.418018 0.283928 -4.445964 132 6 0 0.256235 1.041666 -3.498764 133 6 0 -0.442251 -5.307369 -0.755507 134 6 0 0.726042 -3.905183 0.913807 135 6 0 -1.113459 -4.559420 -2.915481 136 6 0 -0.937377 -2.214428 -3.690823 137 6 0 -7.751079 -2.405410 1.403806 138 1 0 4.576394 -2.190791 -3.653869 139 6 0 3.542338 -0.533843 -4.553311 140 1 0 2.409229 -3.646653 -1.622551 141 1 0 4.133936 -3.205756 -1.734569 142 1 0 3.106427 -2.444427 -0.523504 143 1 0 2.261303 1.067640 -5.187671 144 1 0 0.279822 1.800428 -2.708941 145 1 0 0.231950 1.561207 -4.464822 146 1 0 -0.687459 0.499663 -3.389535 147 1 0 -0.345461 -6.102433 -0.015888 148 6 0 -1.021735 -5.598335 -1.989566 149 1 0 0.288830 -3.120866 1.535923 150 1 0 0.647175 -4.847477 1.469570 151 1 0 1.788944 -3.661280 0.801186 152 1 0 -1.568175 -4.750827 -3.887786 153 1 0 -0.010048 -1.847202 -4.144042 154 1 0 -1.567007 -2.632158 -4.485385 155 1 0 -1.470593 -1.359968 -3.256820 156 1 0 -8.371704 -2.966011 0.690592 157 1 0 -7.389271 -3.124966 2.153424 158 1 0 -8.389208 -1.675104 1.916703 159 6 0 4.576548 -0.310743 -5.630581 160 6 0 -1.558876 -6.974828 -2.303767 161 1 0 5.410068 0.296971 -5.245255 162 1 0 4.998680 -1.262342 -5.979190 163 1 0 4.149190 0.219738 -6.490772 164 1 0 -2.651932 -7.004976 -2.178358 165 1 0 -1.341925 -7.256962 -3.342563 166 1 0 -1.125206 -7.731632 -1.638197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304766 0.0220041 0.0206110 Leave Link 202 at Thu May 12 00:15:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16876.7868905289 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= 166 NActive= 166 NUniq= 166 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= -0.4566480815 Hartrees. Nuclear repulsion after empirical dispersion term = 16876.3302424475 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 00:15:55 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.81D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2820930208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1859 1861 1867 1872 1876 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 00:31:50 2016, MaxMem= 2147483648 cpu: 7598.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 00:31:51 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001927 0.000606 -0.000494 Ang= 0.24 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.20010995814 Leave Link 401 at Thu May 12 00:33:04 2016, MaxMem= 2147483648 cpu: 576.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89549917374 DIIS: error= 8.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89549917374 IErMin= 1 ErrMin= 8.95D-04 ErrMax= 8.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-04 BMatP= 9.33D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=2.99D-03 OVMax= 8.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.36D-05 CP: 1.00D+00 E= -4739.89715900986 Delta-E= -0.001659836122 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89715900986 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-06 BMatP= 9.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-02 0.994D+00 Coeff: 0.613D-02 0.994D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=9.55D-04 DE=-1.66D-03 OVMax= 2.18D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89783700539 Delta-E= -0.000677995533 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89783700539 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 5.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=9.55D-04 DE=-6.78D-04 OVMax= 5.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -4739.89751698805 Delta-E= 0.000320017345 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89783700539 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 5.17D-05 IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 Coeff-Com: 0.730D+00 0.270D+00 Coeff-En: 0.815D+00 0.185D+00 Coeff: 0.785D+00 0.215D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.34D-03 DE= 3.20D-04 OVMax= 3.61D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.46D-06 CP: 1.00D+00 8.70D-01 E= -4739.89789019125 Delta-E= -0.000373203198 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89789019125 IErMin= 3 ErrMin= 4.19D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-06 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D+00 0.556D-01 0.620D+00 Coeff: 0.324D+00 0.556D-01 0.620D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.21D-04 DE=-3.73D-04 OVMax= 1.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 8.62D-01 1.07D+00 E= -4739.89788996139 Delta-E= 0.000000229858 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89789019125 IErMin= 4 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-06 BMatP= 8.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-01-0.422D-01 0.568D+00 0.433D+00 Coeff: 0.416D-01-0.422D-01 0.568D+00 0.433D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.24D-04 DE= 2.30D-07 OVMax= 7.75D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 8.65D-01 1.14D+00 5.27D-01 E= -4739.89789931543 Delta-E= -0.000009354048 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89789931543 IErMin= 5 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 8.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02-0.371D-01 0.357D+00 0.319D+00 0.364D+00 Coeff: -0.313D-02-0.371D-01 0.357D+00 0.319D+00 0.364D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=1.03D-04 DE=-9.35D-06 OVMax= 2.68D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 8.69D-01 1.12D+00 5.46D-01 4.27D-01 E= -4739.89790041079 Delta-E= -0.000001095359 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89790041079 IErMin= 6 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02-0.230D-01 0.208D+00 0.191D+00 0.260D+00 0.370D+00 Coeff: -0.521D-02-0.230D-01 0.208D+00 0.191D+00 0.260D+00 0.370D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.59D-05 DE=-1.10D-06 OVMax= 8.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 8.69D-01 1.12D+00 5.33D-01 4.84D-01 CP: 5.68D-01 E= -4739.89790049596 Delta-E= -0.000000085165 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89790049596 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02-0.121D-01 0.107D+00 0.989D-01 0.143D+00 0.271D+00 Coeff-Com: 0.395D+00 Coeff: -0.320D-02-0.121D-01 0.107D+00 0.989D-01 0.143D+00 0.271D+00 Coeff: 0.395D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=8.37D-06 DE=-8.52D-08 OVMax= 2.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.92D-08 CP: 1.00D+00 8.69D-01 1.12D+00 5.35D-01 4.69D-01 CP: 6.10D-01 6.66D-01 E= -4739.89790050537 Delta-E= -0.000000009408 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89790050537 IErMin= 8 ErrMin= 6.23D-07 ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 9.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.447D-02 0.381D-01 0.355D-01 0.542D-01 0.125D+00 Coeff-Com: 0.282D+00 0.471D+00 Coeff: -0.128D-02-0.447D-02 0.381D-01 0.355D-01 0.542D-01 0.125D+00 Coeff: 0.282D+00 0.471D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.08D-06 DE=-9.41D-09 OVMax= 1.46D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 8.69D-01 1.12D+00 5.36D-01 4.72D-01 CP: 6.14D-01 6.82D-01 6.28D-01 E= -4739.89790050534 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89790050537 IErMin= 9 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-03-0.142D-02 0.114D-01 0.107D-01 0.178D-01 0.509D-01 Coeff-Com: 0.151D+00 0.370D+00 0.390D+00 Coeff: -0.456D-03-0.142D-02 0.114D-01 0.107D-01 0.178D-01 0.509D-01 Coeff: 0.151D+00 0.370D+00 0.390D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.06D-06 DE= 2.55D-11 OVMax= 8.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.19D-09 CP: 1.00D+00 8.69D-01 1.12D+00 5.36D-01 4.71D-01 CP: 6.10D-01 6.93D-01 7.25D-01 4.82D-01 E= -4739.89790050654 Delta-E= -0.000000001201 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.89790050654 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.461D-03 0.340D-02 0.324D-02 0.606D-02 0.214D-01 Coeff-Com: 0.776D-01 0.222D+00 0.307D+00 0.360D+00 Coeff: -0.172D-03-0.461D-03 0.340D-02 0.324D-02 0.606D-02 0.214D-01 Coeff: 0.776D-01 0.222D+00 0.307D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.03D-09 MaxDP=6.48D-07 DE=-1.20D-09 OVMax= 1.89D-06 SCF Done: E(RB97D) = -4739.89790051 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0031 KE= 4.725081850249D+03 PE=-4.487348010409D+04 EE= 1.853217011089D+04 Leave Link 502 at Thu May 12 00:48:23 2016, MaxMem= 2147483648 cpu: 7278.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 00:48:27 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 00:48:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 00:51:14 2016, MaxMem= 2147483648 cpu: 1332.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.60429861D-01-4.15400941D-01-1.20878461D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000194701 -0.000006227 0.000006533 2 15 -0.000072446 0.000010469 0.000151220 3 14 -0.000041124 -0.000370654 0.000187337 4 6 -0.000124842 0.000091767 -0.000031403 5 6 -0.000039114 -0.000139304 -0.000082927 6 6 -0.000034659 0.000063811 0.000076251 7 1 0.000013709 0.000018125 0.000001135 8 6 0.000041705 0.000041469 -0.000087724 9 6 0.000001507 0.000083811 0.000078153 10 1 0.000000808 -0.000000250 0.000013463 11 6 -0.000082172 0.000016635 -0.000041934 12 6 -0.000032574 0.000024173 0.000072965 13 1 -0.000044319 -0.000005282 -0.000038808 14 1 -0.000075271 -0.000002422 -0.000014822 15 1 0.000016364 -0.000050292 -0.000115148 16 6 0.000030984 -0.000053611 0.000003227 17 1 -0.000011939 0.000034230 -0.000006037 18 1 -0.000026082 0.000024615 0.000010765 19 1 0.000001880 0.000035800 0.000010914 20 6 -0.000001769 -0.000076985 0.000052458 21 1 -0.000114322 0.000078139 0.000159602 22 1 0.000054519 -0.000001044 -0.000033627 23 1 0.000024282 -0.000005653 0.000075566 24 6 0.000151518 -0.000060959 0.000062851 25 6 -0.000104271 -0.000032028 0.000014176 26 6 -0.000076182 -0.000031562 0.000001475 27 1 0.000002135 -0.000009885 -0.000000174 28 6 0.000051559 -0.000001498 0.000005218 29 6 -0.000022086 -0.000056222 0.000056025 30 1 0.000002437 -0.000006568 0.000000115 31 6 -0.000017261 0.000063816 -0.000051534 32 6 -0.000084843 0.000022013 0.000109936 33 1 -0.000081227 -0.000108645 0.000002574 34 1 0.000009156 -0.000011539 -0.000032481 35 1 0.000034636 -0.000016366 0.000012390 36 6 -0.000018088 0.000030784 -0.000039455 37 1 0.000007517 -0.000013506 0.000024661 38 1 -0.000013175 -0.000012903 0.000032120 39 1 -0.000013794 -0.000020394 0.000011453 40 6 0.000010920 0.000015360 0.000067553 41 1 0.000043428 0.000001753 -0.000006539 42 1 0.000016833 0.000024430 0.000020585 43 1 -0.000004590 0.000013611 0.000023547 44 6 0.000062417 0.000099577 -0.000102612 45 6 -0.000005741 0.000006723 -0.000146990 46 6 -0.000059219 0.000049081 -0.000067844 47 1 -0.000006887 0.000003007 0.000009260 48 6 0.000011366 0.000004222 0.000047017 49 6 0.000020541 0.000068242 -0.000003859 50 1 0.000005073 -0.000004686 0.000007384 51 6 -0.000038773 -0.000068030 -0.000058038 52 6 0.000065340 0.000178245 -0.000064265 53 1 -0.000015047 0.000015340 -0.000034151 54 1 -0.000008796 -0.000010559 -0.000000420 55 1 0.000015209 -0.000056084 -0.000053357 56 6 -0.000020941 -0.000059199 -0.000013167 57 1 0.000011337 0.000026909 0.000004108 58 1 0.000025792 0.000021070 0.000000455 59 1 0.000002166 0.000021639 -0.000010494 60 6 -0.000060354 -0.000038414 0.000015210 61 1 0.000004297 -0.000057817 -0.000034114 62 1 0.000033139 -0.000024252 0.000027792 63 1 0.000015038 0.000011263 0.000008262 64 6 0.000221906 0.000058218 -0.000020740 65 6 -0.000079548 -0.000063104 0.000026219 66 6 0.000087936 -0.000091614 0.000022511 67 1 0.000010137 0.000006872 0.000005449 68 6 -0.000041676 -0.000038314 0.000022031 69 6 -0.000017185 -0.000091373 -0.000046429 70 1 -0.000009758 -0.000006688 0.000017590 71 6 0.000111781 0.000137838 0.000027564 72 6 0.000081420 0.000026848 0.000038896 73 1 0.000018485 -0.000012045 -0.000014754 74 1 -0.000008400 -0.000028840 0.000039818 75 1 0.000006343 -0.000019791 0.000045365 76 6 -0.000017438 0.000057505 0.000032087 77 1 0.000017117 -0.000028547 0.000001537 78 1 -0.000000437 -0.000025477 -0.000013546 79 1 0.000027202 -0.000021161 -0.000019622 80 6 0.000059835 0.000036543 0.000097607 81 1 -0.000035376 -0.000057597 0.000011324 82 1 -0.000018562 0.000013080 -0.000027049 83 1 0.000026456 -0.000078274 -0.000064724 84 1 0.000008569 0.000025443 -0.000000547 85 6 0.000029536 -0.000048295 0.000044417 86 6 -0.000010476 -0.000008669 -0.000010204 87 1 -0.000000819 0.000015548 -0.000022414 88 1 -0.000020252 0.000017795 -0.000024390 89 6 -0.000041844 0.000115611 -0.000015416 90 6 -0.000068129 0.000027040 -0.000130685 91 6 0.000086265 0.000031354 -0.000024273 92 1 -0.000010816 0.000005008 -0.000018158 93 1 0.000011758 0.000005174 0.000005367 94 6 0.000063718 -0.000016910 0.000042136 95 6 0.000258348 0.000206338 -0.000049638 96 6 0.000364329 -0.000172391 -0.000137608 97 6 0.000069223 -0.000057091 -0.000006119 98 15 0.000000496 -0.000048505 0.000611733 99 1 0.000139017 -0.000064951 -0.000024899 100 1 0.000055519 -0.000049693 0.000030183 101 1 0.000795459 0.000047178 -0.000361489 102 1 -0.000029263 -0.000008459 0.000102512 103 1 -0.000081013 -0.000030030 0.000006437 104 1 -0.000032259 0.000002130 -0.000085613 105 14 -0.000609235 0.000793058 0.000079217 106 6 -0.000211611 0.000154362 -0.000284343 107 15 0.000029709 0.000121330 0.000120470 108 6 0.000038387 -0.000041069 0.000013953 109 6 0.000007217 0.000082060 0.000064361 110 6 0.000115483 0.000072754 0.000122083 111 6 -0.000168859 -0.000040581 -0.000028513 112 6 -0.000105695 -0.000093049 -0.000002935 113 6 0.000022675 -0.000017670 -0.000032860 114 6 -0.000028987 -0.000045031 0.000068316 115 6 -0.000225291 -0.000160179 0.000151543 116 6 0.000020947 -0.000033111 0.000030793 117 6 -0.000035027 0.000264406 -0.000018447 118 6 -0.000046799 0.000074240 0.000035476 119 6 -0.000061191 0.000102559 -0.000037310 120 1 -0.000018818 0.000002519 -0.000013202 121 6 0.000029608 -0.000034807 0.000013755 122 1 0.000076365 -0.000013300 -0.000072525 123 1 -0.000000852 -0.000041458 -0.000029220 124 1 -0.000004311 -0.000072683 -0.000057419 125 1 -0.000005867 -0.000001442 -0.000026136 126 1 0.000026207 -0.000035204 0.000156588 127 1 -0.000017490 0.000014081 0.000035581 128 1 -0.000687227 -0.000369120 0.000300876 129 6 0.000085762 0.000016950 -0.000061850 130 6 -0.000107914 -0.000143863 -0.000042052 131 6 -0.000000032 -0.000064270 -0.000127196 132 6 0.000228302 0.000113258 -0.000294228 133 6 -0.000037454 -0.000105362 -0.000019373 134 6 0.000128480 0.000085658 -0.000036217 135 6 -0.000021562 -0.000100975 -0.000027387 136 6 0.000120545 -0.000129082 -0.000183277 137 6 0.000034290 0.000043729 -0.000011308 138 1 -0.000010378 0.000000088 -0.000008947 139 6 -0.000017531 -0.000008721 0.000019674 140 1 0.000032227 0.000005971 0.000037107 141 1 -0.000016430 -0.000018113 0.000034112 142 1 -0.000004042 0.000048354 0.000072174 143 1 0.000005827 -0.000014940 -0.000002462 144 1 -0.000021747 0.000072736 -0.000120918 145 1 -0.000002223 0.000051988 0.000013293 146 1 -0.000083841 -0.000075920 -0.000118922 147 1 0.000012341 -0.000009795 -0.000030415 148 6 -0.000054060 0.000009096 -0.000000111 149 1 0.000016564 0.000086984 0.000006948 150 1 0.000036315 0.000014847 0.000039786 151 1 0.000122097 0.000066334 -0.000008206 152 1 0.000007348 -0.000008131 0.000010593 153 1 -0.000156127 -0.000093442 -0.000013607 154 1 -0.000010078 0.000010276 -0.000057976 155 1 -0.000031525 -0.000007186 -0.000050961 156 1 -0.000030882 -0.000014283 0.000001851 157 1 -0.000008053 -0.000018974 0.000010837 158 1 -0.000020057 0.000003367 0.000019925 159 6 -0.000053314 -0.000030880 0.000001242 160 6 0.000043271 0.000033615 0.000006612 161 1 0.000013779 0.000009931 0.000009697 162 1 0.000031696 -0.000008151 -0.000021818 163 1 0.000019271 0.000007363 -0.000029071 164 1 -0.000020972 -0.000006528 0.000002006 165 1 -0.000018947 -0.000030660 -0.000017193 166 1 -0.000008293 -0.000028930 0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795459 RMS 0.000102039 Leave Link 716 at Thu May 12 00:51:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.003788786 RMS 0.000356424 Search for a local minimum. Step number 24 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35642D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 DE= 9.06D-05 DEPred=-3.10D-05 R=-2.93D+00 Trust test=-2.93D+00 RLast= 5.89D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00141 0.00478 0.00513 0.00516 0.00533 Eigenvalues --- 0.00534 0.00543 0.00544 0.00561 0.00576 Eigenvalues --- 0.00577 0.00578 0.00579 0.00579 0.00580 Eigenvalues --- 0.00585 0.00588 0.00591 0.00596 0.00598 Eigenvalues --- 0.00607 0.00608 0.00619 0.00628 0.00636 Eigenvalues --- 0.00666 0.00759 0.00964 0.01024 0.01100 Eigenvalues --- 0.01139 0.01151 0.01185 0.01208 0.01220 Eigenvalues --- 0.01231 0.01257 0.01262 0.01271 0.01283 Eigenvalues --- 0.01306 0.01308 0.01316 0.01320 0.01332 Eigenvalues --- 0.01336 0.01355 0.01366 0.01376 0.01387 Eigenvalues --- 0.01405 0.01455 0.01459 0.01462 0.01465 Eigenvalues --- 0.01468 0.01470 0.01474 0.01487 0.01495 Eigenvalues --- 0.01572 0.01628 0.01672 0.01729 0.01750 Eigenvalues --- 0.01783 0.01793 0.01815 0.01858 0.01885 Eigenvalues --- 0.01904 0.01908 0.01934 0.01938 0.01948 Eigenvalues --- 0.01989 0.02028 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02032 0.02032 0.02035 0.02035 Eigenvalues --- 0.02035 0.02036 0.02040 0.02048 0.02049 Eigenvalues --- 0.02050 0.02054 0.02055 0.02058 0.02059 Eigenvalues --- 0.02061 0.02063 0.02065 0.02074 0.02076 Eigenvalues --- 0.02101 0.02610 0.03028 0.03516 0.03811 Eigenvalues --- 0.04256 0.04884 0.05610 0.05871 0.06201 Eigenvalues --- 0.06698 0.06887 0.06926 0.06953 0.06968 Eigenvalues --- 0.06988 0.07003 0.07030 0.07045 0.07053 Eigenvalues --- 0.07055 0.07065 0.07068 0.07068 0.07069 Eigenvalues --- 0.07070 0.07073 0.07076 0.07077 0.07085 Eigenvalues --- 0.07086 0.07092 0.07105 0.07113 0.07119 Eigenvalues --- 0.07125 0.07129 0.07134 0.07137 0.07150 Eigenvalues --- 0.07150 0.07150 0.07151 0.07154 0.07162 Eigenvalues --- 0.07167 0.07171 0.07183 0.07185 0.07186 Eigenvalues --- 0.07208 0.07216 0.07217 0.07227 0.07247 Eigenvalues --- 0.07275 0.07307 0.07320 0.07399 0.07722 Eigenvalues --- 0.08326 0.08892 0.09521 0.10234 0.11035 Eigenvalues --- 0.11283 0.11919 0.12967 0.14429 0.15143 Eigenvalues --- 0.15214 0.15575 0.15818 0.15931 0.15950 Eigenvalues --- 0.15960 0.15983 0.15990 0.15992 0.15996 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16018 0.16023 0.16028 0.16035 0.16055 Eigenvalues --- 0.16102 0.16137 0.16302 0.16406 0.17369 Eigenvalues --- 0.18624 0.20119 0.20565 0.20877 0.21143 Eigenvalues --- 0.21253 0.21448 0.21706 0.21949 0.22300 Eigenvalues --- 0.22547 0.22970 0.23381 0.23422 0.23431 Eigenvalues --- 0.23440 0.23450 0.23461 0.23463 0.23467 Eigenvalues --- 0.23473 0.23475 0.23478 0.23483 0.23485 Eigenvalues --- 0.23489 0.23526 0.23722 0.23993 0.24318 Eigenvalues --- 0.24422 0.24762 0.24896 0.24932 0.24960 Eigenvalues --- 0.24970 0.24976 0.24979 0.24981 0.24984 Eigenvalues --- 0.24986 0.24987 0.24988 0.24988 0.24992 Eigenvalues --- 0.24992 0.24993 0.24994 0.24994 0.24995 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.25290 0.25849 Eigenvalues --- 0.26852 0.27148 0.29117 0.30236 0.30511 Eigenvalues --- 0.30571 0.30578 0.30606 0.30719 0.30792 Eigenvalues --- 0.30803 0.30886 0.30918 0.30924 0.30931 Eigenvalues --- 0.30941 0.30943 0.30952 0.30979 0.30985 Eigenvalues --- 0.31022 0.31070 0.31133 0.31203 0.31622 Eigenvalues --- 0.31642 0.31883 0.32708 0.33283 0.33300 Eigenvalues --- 0.33313 0.33333 0.33340 0.33352 0.33387 Eigenvalues --- 0.33411 0.33438 0.33475 0.33490 0.33508 Eigenvalues --- 0.33511 0.33517 0.33559 0.33571 0.33579 Eigenvalues --- 0.33584 0.33588 0.33594 0.33611 0.33613 Eigenvalues --- 0.33622 0.33628 0.33634 0.33643 0.33652 Eigenvalues --- 0.33653 0.33655 0.33663 0.33676 0.33679 Eigenvalues --- 0.33696 0.33702 0.33710 0.33713 0.33715 Eigenvalues --- 0.33719 0.33726 0.33730 0.33736 0.33741 Eigenvalues --- 0.33742 0.33743 0.33747 0.33753 0.33758 Eigenvalues --- 0.33765 0.33770 0.33774 0.33777 0.33787 Eigenvalues --- 0.33794 0.33808 0.33814 0.33820 0.33838 Eigenvalues --- 0.33875 0.33905 0.33926 0.33946 0.33976 Eigenvalues --- 0.33996 0.34012 0.34027 0.34109 0.34182 Eigenvalues --- 0.34326 0.34405 0.34433 0.34447 0.34455 Eigenvalues --- 0.34463 0.34469 0.34472 0.34473 0.34474 Eigenvalues --- 0.34480 0.34501 0.34524 0.34531 0.34536 Eigenvalues --- 0.34540 0.34548 0.34591 0.35082 0.35558 Eigenvalues --- 0.36188 0.37615 0.38122 0.38387 0.38561 Eigenvalues --- 0.38968 0.39055 0.39249 0.39316 0.39621 Eigenvalues --- 0.39693 0.39726 0.39804 0.40157 0.40294 Eigenvalues --- 0.40641 0.42159 0.42290 0.42422 0.42457 Eigenvalues --- 0.42529 0.42573 0.42660 0.42903 0.43457 Eigenvalues --- 0.44039 0.44099 0.44157 0.44198 0.44245 Eigenvalues --- 0.44376 0.44454 0.44511 0.44548 0.44604 Eigenvalues --- 0.44653 0.44669 0.44689 0.44701 0.44750 Eigenvalues --- 0.45162 0.45235 0.45313 0.45345 0.45383 Eigenvalues --- 0.45415 0.45486 0.45499 0.48557 0.50557 Eigenvalues --- 0.51438 0.58135 0.70581 0.83737 0.89572 Eigenvalues --- 0.99088 1.17256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.49076139D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.45D-05 SmlDif= 1.00D-05 RMS Error= 0.5435060603D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.14625 0.46419 0.18180 0.07633 0.13144 Iteration 1 RMS(Cart)= 0.02183251 RMS(Int)= 0.00007453 Iteration 2 RMS(Cart)= 0.00017052 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000102 ITry= 1 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60250 0.00028 0.00058 0.00503 0.00560 4.60810 R2 3.52341 0.00033 0.00030 0.00304 0.00334 3.52675 R3 3.53055 0.00039 -0.00024 0.00291 0.00267 3.53322 R4 4.31503 0.00002 0.00028 0.00770 0.00798 4.32301 R5 4.30494 0.00034 0.00021 0.00413 0.00434 4.30927 R6 3.52098 0.00037 -0.00010 0.00217 0.00207 3.52305 R7 3.51575 0.00039 0.00001 0.00240 0.00241 3.51816 R8 4.73456 0.00032 0.00131 0.01264 0.01395 4.74851 R9 2.68542 0.00015 0.00000 0.00071 0.00072 2.68614 R10 2.67774 0.00003 0.00049 0.00067 0.00116 2.67891 R11 2.65020 0.00016 0.00026 0.00089 0.00115 2.65136 R12 2.85690 0.00011 0.00021 -0.00005 0.00016 2.85705 R13 2.06044 -0.00001 0.00000 0.00016 0.00016 2.06060 R14 2.63566 0.00006 0.00011 0.00063 0.00074 2.63640 R15 2.64055 -0.00005 0.00012 0.00036 0.00048 2.64103 R16 2.85545 0.00004 0.00022 0.00021 0.00043 2.85588 R17 2.06029 0.00000 0.00000 0.00018 0.00018 2.06047 R18 2.64227 0.00007 0.00025 0.00067 0.00092 2.64319 R19 2.83949 -0.00013 0.00045 0.00040 0.00085 2.84034 R20 2.07292 -0.00004 -0.00013 0.00003 -0.00009 2.07282 R21 2.06912 0.00007 -0.00016 0.00043 0.00027 2.06938 R22 2.06587 0.00013 -0.00010 0.00066 0.00057 2.06644 R23 2.07999 0.00003 -0.00012 0.00042 0.00030 2.08028 R24 2.07363 0.00002 -0.00010 0.00039 0.00029 2.07392 R25 2.07462 0.00002 -0.00011 0.00039 0.00028 2.07490 R26 2.06377 -0.00018 -0.00013 0.00036 0.00023 2.06400 R27 2.06991 0.00002 -0.00011 0.00043 0.00032 2.07023 R28 2.07526 0.00006 -0.00017 0.00024 0.00007 2.07533 R29 2.66533 0.00035 0.00036 0.00129 0.00165 2.66698 R30 2.69297 0.00017 0.00009 0.00071 0.00080 2.69377 R31 2.65281 0.00006 0.00015 0.00048 0.00063 2.65344 R32 2.84910 0.00000 0.00036 0.00034 0.00070 2.84980 R33 2.06137 0.00001 0.00002 0.00021 0.00022 2.06159 R34 2.63201 -0.00002 0.00018 0.00064 0.00082 2.63283 R35 2.64728 -0.00004 0.00010 0.00020 0.00031 2.64758 R36 2.85617 0.00004 0.00022 0.00026 0.00048 2.85666 R37 2.06119 0.00000 0.00001 0.00022 0.00023 2.06142 R38 2.63969 0.00010 0.00028 0.00093 0.00122 2.64090 R39 2.86040 0.00010 0.00040 0.00041 0.00081 2.86121 R40 2.06086 -0.00009 -0.00019 0.00038 0.00019 2.06105 R41 2.07207 0.00002 -0.00013 0.00038 0.00025 2.07233 R42 2.07426 -0.00004 -0.00011 0.00007 -0.00004 2.07422 R43 2.07836 0.00002 -0.00012 0.00041 0.00029 2.07865 R44 2.07708 0.00003 -0.00014 0.00038 0.00024 2.07732 R45 2.07283 0.00002 -0.00010 0.00037 0.00027 2.07309 R46 2.07399 -0.00002 -0.00010 0.00010 0.00000 2.07399 R47 2.07193 0.00002 -0.00015 0.00037 0.00021 2.07215 R48 2.07957 -0.00002 -0.00010 0.00031 0.00021 2.07978 R49 2.66658 0.00036 0.00026 0.00094 0.00120 2.66778 R50 2.69476 -0.00009 0.00028 0.00036 0.00064 2.69541 R51 2.65116 0.00007 0.00017 0.00067 0.00084 2.65200 R52 2.84667 0.00000 0.00016 0.00013 0.00029 2.84696 R53 2.06252 0.00000 0.00002 0.00018 0.00020 2.06273 R54 2.63359 0.00005 0.00012 0.00062 0.00073 2.63433 R55 2.64624 0.00001 0.00012 0.00046 0.00057 2.64681 R56 2.85669 0.00003 0.00022 0.00020 0.00042 2.85711 R57 2.06179 0.00001 0.00002 0.00021 0.00022 2.06201 R58 2.64173 0.00006 0.00019 0.00065 0.00085 2.64258 R59 2.86283 0.00005 0.00045 0.00035 0.00080 2.86363 R60 2.07587 0.00002 -0.00015 0.00040 0.00024 2.07611 R61 2.07563 0.00000 -0.00013 0.00028 0.00014 2.07577 R62 2.06327 0.00003 -0.00018 0.00030 0.00012 2.06339 R63 2.08009 0.00002 -0.00014 0.00041 0.00027 2.08037 R64 2.07584 0.00002 -0.00013 0.00039 0.00026 2.07610 R65 2.07372 0.00002 -0.00012 0.00035 0.00023 2.07395 R66 2.07560 0.00006 -0.00014 0.00028 0.00014 2.07574 R67 2.07300 0.00002 -0.00010 0.00040 0.00030 2.07330 R68 2.07717 -0.00001 -0.00015 0.00035 0.00021 2.07738 R69 2.68981 0.00028 0.00033 0.00080 0.00113 2.69094 R70 2.68610 0.00006 0.00002 0.00047 0.00049 2.68659 R71 2.64693 0.00009 0.00029 0.00073 0.00103 2.64795 R72 2.86258 0.00007 0.00041 0.00054 0.00095 2.86353 R73 2.06133 0.00000 0.00000 0.00019 0.00019 2.06152 R74 2.63988 -0.00005 0.00015 0.00044 0.00059 2.64048 R75 2.63969 0.00002 0.00010 0.00062 0.00072 2.64041 R76 2.85657 0.00002 0.00020 0.00017 0.00038 2.85695 R77 2.06164 -0.00002 0.00001 0.00018 0.00018 2.06182 R78 2.64677 0.00009 0.00015 0.00067 0.00082 2.64759 R79 2.85356 -0.00007 0.00033 0.00014 0.00048 2.85404 R80 2.07597 -0.00002 -0.00021 0.00024 0.00003 2.07600 R81 2.07421 0.00003 -0.00011 0.00042 0.00031 2.07452 R82 2.07516 0.00000 -0.00010 0.00036 0.00026 2.07542 R83 2.07464 0.00002 -0.00012 0.00037 0.00025 2.07488 R84 2.08102 0.00002 -0.00013 0.00040 0.00027 2.08129 R85 2.07463 0.00003 -0.00013 0.00039 0.00026 2.07489 R86 2.07317 -0.00006 -0.00016 -0.00013 -0.00029 2.07287 R87 2.06911 0.00001 -0.00010 0.00053 0.00044 2.06955 R88 2.06692 -0.00002 -0.00007 0.00061 0.00054 2.06746 R89 2.07425 0.00002 -0.00011 0.00038 0.00027 2.07451 R90 2.85642 0.00000 0.00024 0.00017 0.00042 2.85684 R91 2.08046 0.00002 -0.00013 0.00041 0.00028 2.08074 R92 2.07515 0.00003 -0.00013 0.00040 0.00027 2.07542 R93 2.63549 0.00016 0.00014 0.00060 0.00074 2.63623 R94 2.63982 0.00014 0.00007 0.00029 0.00036 2.64018 R95 2.65221 0.00014 0.00020 0.00066 0.00087 2.65308 R96 2.06149 -0.00001 -0.00001 0.00018 0.00017 2.06167 R97 2.06137 -0.00001 0.00001 0.00018 0.00019 2.06156 R98 2.64299 0.00010 0.00033 0.00076 0.00110 2.64409 R99 2.68679 0.00000 -0.00001 0.00118 0.00117 2.68796 R100 2.85745 0.00048 0.00042 0.00015 0.00058 2.85803 R101 2.69902 -0.00004 0.00055 0.00071 0.00126 2.70028 R102 2.86413 0.00011 0.00050 0.00029 0.00079 2.86493 R103 3.50821 -0.00030 0.00005 0.00289 0.00294 3.51115 R104 2.07595 0.00015 -0.00017 0.00013 -0.00004 2.07591 R105 2.07395 -0.00004 -0.00016 0.00031 0.00015 2.07410 R106 2.06878 -0.00043 -0.00004 0.00088 0.00084 2.06962 R107 2.07503 0.00009 -0.00022 0.00017 -0.00005 2.07498 R108 2.07306 0.00004 -0.00010 0.00041 0.00030 2.07337 R109 2.07757 0.00000 -0.00015 0.00043 0.00028 2.07785 R110 4.33511 -0.00042 0.00028 0.00114 0.00142 4.33653 R111 3.50355 0.00129 0.00027 0.00205 0.00232 3.50586 R112 4.36846 0.00030 0.00191 0.00908 0.01099 4.37945 R113 2.69047 0.00053 0.00045 0.00080 0.00125 2.69172 R114 2.68296 0.00109 0.00035 0.00028 0.00063 2.68359 R115 3.50453 0.00057 0.00012 0.00358 0.00370 3.50823 R116 3.55240 0.00018 -0.00058 0.00332 0.00274 3.55514 R117 2.64106 -0.00002 0.00023 0.00085 0.00108 2.64214 R118 2.85213 0.00026 0.00038 0.00039 0.00078 2.85291 R119 2.65103 0.00023 0.00021 0.00069 0.00090 2.65193 R120 2.85138 -0.00054 0.00028 0.00013 0.00041 2.85179 R121 2.69333 0.00011 0.00015 0.00155 0.00171 2.69504 R122 2.68500 0.00082 0.00033 0.00139 0.00172 2.68672 R123 2.68687 -0.00019 0.00000 0.00119 0.00119 2.68806 R124 2.69370 0.00047 0.00000 0.00110 0.00110 2.69481 R125 2.06153 0.00001 0.00001 0.00017 0.00018 2.06171 R126 2.64317 -0.00037 0.00003 0.00046 0.00050 2.64367 R127 2.06938 0.00005 -0.00021 0.00036 0.00015 2.06953 R128 2.07282 0.00004 -0.00011 0.00045 0.00034 2.07316 R129 2.07324 0.00002 -0.00012 0.00037 0.00025 2.07349 R130 2.63643 -0.00019 0.00008 0.00061 0.00069 2.63712 R131 2.06131 -0.00001 0.00001 0.00016 0.00017 2.06148 R132 2.07314 -0.00015 -0.00023 0.00007 -0.00016 2.07298 R133 2.07243 0.00004 -0.00012 0.00034 0.00021 2.07264 R134 2.06517 -0.00069 -0.00012 0.00052 0.00041 2.06557 R135 2.64111 0.00003 0.00030 0.00079 0.00109 2.64219 R136 2.85835 0.00012 0.00056 0.00048 0.00103 2.85939 R137 2.65147 0.00017 0.00029 0.00064 0.00093 2.65240 R138 2.85845 0.00003 0.00040 0.00015 0.00055 2.85900 R139 2.65161 0.00006 0.00034 0.00064 0.00098 2.65260 R140 2.85143 0.00017 0.00058 0.00009 0.00067 2.85210 R141 2.64472 0.00021 0.00031 0.00080 0.00111 2.64583 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0.00190 0.00267 -3.00496 D378 2.24805 0.00000 0.00082 0.00203 0.00285 2.25090 D379 -1.95703 0.00000 0.00075 0.00199 0.00273 -1.95430 D380 0.14098 0.00000 0.00073 0.00185 0.00258 0.14356 D381 -0.02904 0.00000 -0.00023 0.00068 0.00045 -0.02859 D382 3.07653 0.00001 0.00125 0.00039 0.00164 3.07817 D383 -3.13185 -0.00002 -0.00140 -0.00064 -0.00204 -3.13388 D384 -0.02627 -0.00001 0.00009 -0.00094 -0.00085 -0.02712 D385 -0.00614 0.00001 0.00046 0.00113 0.00159 -0.00455 D386 -3.11156 0.00000 -0.00103 0.00142 0.00039 -3.11116 D387 -3.12352 0.00003 0.00092 0.00007 0.00099 -3.12253 D388 0.05424 0.00002 -0.00057 0.00037 -0.00021 0.05404 D389 -0.00885 0.00003 0.00030 0.00151 0.00181 -0.00705 D390 -3.12659 0.00000 -0.00053 0.00058 0.00005 -3.12654 D391 -3.12838 0.00007 0.00096 0.00304 0.00400 -3.12438 D392 0.03707 0.00004 0.00013 0.00212 0.00225 0.03932 D393 -0.02509 -0.00003 -0.00105 -0.00176 -0.00281 -0.02790 D394 3.09273 0.00000 -0.00022 -0.00084 -0.00106 3.09167 D395 -3.13359 -0.00005 -0.00066 -0.00199 -0.00265 -3.13625 D396 -0.01577 -0.00002 0.00016 -0.00107 -0.00090 -0.01668 D397 -1.43654 -0.00001 -0.00019 0.00168 0.00149 -1.43505 D398 0.64288 -0.00002 -0.00023 0.00149 0.00126 0.64414 D399 2.76063 0.00000 -0.00018 0.00177 0.00159 2.76222 D400 1.66768 0.00000 0.00134 0.00138 0.00272 1.67040 D401 -2.53609 -0.00001 0.00131 0.00119 0.00249 -2.53359 D402 -0.41834 0.00001 0.00135 0.00147 0.00282 -0.41552 D403 1.73789 0.00001 0.00119 0.00230 0.00349 1.74138 D404 -2.46582 0.00001 0.00112 0.00213 0.00325 -2.46257 D405 -0.35236 0.00002 0.00117 0.00242 0.00359 -0.34877 D406 -1.37894 -0.00002 0.00033 0.00134 0.00167 -1.37728 D407 0.70053 -0.00003 0.00026 0.00117 0.00143 0.70196 D408 2.81399 -0.00001 0.00031 0.00147 0.00177 2.81576 Item Value Threshold Converged? Maximum Force 0.003789 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.132814 0.001800 NO RMS Displacement 0.021845 0.001200 NO Predicted change in Energy=-1.312447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 00:51:25 2016, MaxMem= 2147483648 cpu: 72.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.41D-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 15 0 -0.506230 0.142664 1.701233 2 15 0 3.404245 0.741201 1.248089 3 14 0 1.685217 -0.751118 1.113869 4 6 0 -1.188732 1.695726 2.479159 5 6 0 -2.507443 1.684722 3.009615 6 6 0 -3.038563 2.878008 3.521959 7 1 0 -4.055278 2.861586 3.915713 8 6 0 -2.326431 4.077666 3.529528 9 6 0 -1.029356 4.065267 3.009292 10 1 0 -0.444718 4.985609 3.003004 11 6 0 -0.449411 2.905274 2.485381 12 6 0 -3.400883 0.465648 3.047355 13 1 0 -3.115676 -0.215560 3.858394 14 1 0 -4.442464 0.768356 3.197879 15 1 0 -3.356774 -0.102169 2.113865 16 6 0 -2.947849 5.354096 4.047685 17 1 0 -3.375484 5.942858 3.221650 18 1 0 -3.757341 5.141975 4.757733 19 1 0 -2.200464 5.984854 4.546830 20 6 0 0.951403 2.987134 1.946715 21 1 0 1.001493 2.574578 0.936649 22 1 0 1.307782 4.022594 1.915391 23 1 0 1.645066 2.404952 2.567985 24 6 0 -0.861938 -1.170437 2.983815 25 6 0 -1.686624 -2.294316 2.763428 26 6 0 -1.812734 -3.257971 3.776874 27 1 0 -2.448701 -4.124863 3.591915 28 6 0 -1.155125 -3.143547 4.999805 29 6 0 -0.341571 -2.020931 5.201742 30 1 0 0.189278 -1.909507 6.148181 31 6 0 -0.173114 -1.036153 4.224575 32 6 0 -2.479453 -2.526570 1.501804 33 1 0 -2.115044 -1.936953 0.659726 34 1 0 -2.443454 -3.584578 1.215596 35 1 0 -3.533645 -2.260062 1.651621 36 6 0 -1.294945 -4.198541 6.073401 37 1 0 -0.334290 -4.701929 6.256949 38 1 0 -1.613520 -3.752487 7.026260 39 1 0 -2.029733 -4.960978 5.786589 40 6 0 0.747402 0.124910 4.536080 41 1 0 0.205095 1.079008 4.547364 42 1 0 1.219577 -0.017370 5.515463 43 1 0 1.548081 0.219358 3.786913 44 6 0 3.938318 2.415577 0.626069 45 6 0 3.327693 3.159803 -0.406524 46 6 0 3.786758 4.454251 -0.694848 47 1 0 3.301663 5.012581 -1.497609 48 6 0 4.850840 5.036276 -0.007620 49 6 0 5.467394 4.279110 0.996539 50 1 0 6.310619 4.704475 1.543063 51 6 0 5.032654 2.993821 1.334963 52 6 0 2.226570 2.620618 -1.282015 53 1 0 1.363232 3.300046 -1.285378 54 1 0 2.577688 2.525407 -2.318473 55 1 0 1.878771 1.637060 -0.959687 56 6 0 5.317210 6.440624 -0.317787 57 1 0 4.950099 7.153413 0.436602 58 1 0 6.414013 6.503893 -0.317538 59 1 0 4.950443 6.773154 -1.297271 60 6 0 5.762528 2.266650 2.446201 61 1 0 6.234196 1.343522 2.082983 62 1 0 6.540896 2.909272 2.876203 63 1 0 5.067935 1.970014 3.244957 64 6 0 4.762336 -0.429478 0.746951 65 6 0 5.187975 -1.404502 1.693469 66 6 0 6.169377 -2.336044 1.329402 67 1 0 6.479398 -3.081155 2.063418 68 6 0 6.770875 -2.329630 0.068233 69 6 0 6.378568 -1.336824 -0.833279 70 1 0 6.847239 -1.297253 -1.817765 71 6 0 5.391088 -0.391125 -0.527562 72 6 0 4.636089 -1.475024 3.102947 73 1 0 3.593782 -1.822040 3.108887 74 1 0 5.236183 -2.162660 3.713017 75 1 0 4.637420 -0.482271 3.572655 76 6 0 7.796485 -3.372217 -0.314874 77 1 0 8.354940 -3.722166 0.563320 78 1 0 7.312634 -4.251692 -0.768120 79 1 0 8.512050 -2.976379 -1.047574 80 6 0 5.047865 0.627827 -1.588184 81 1 0 5.420171 1.623928 -1.319122 82 1 0 5.488557 0.336696 -2.547564 83 1 0 3.965460 0.709057 -1.725117 84 1 0 -5.221607 6.342657 -3.387823 85 6 0 -5.334085 5.455967 -4.025211 86 6 0 -4.754627 4.228390 -3.359826 87 1 0 -4.824227 5.665919 -4.978282 88 1 0 -6.400873 5.320455 -4.248339 89 6 0 -3.767133 4.332104 -2.379917 90 6 0 -5.176761 2.945021 -3.715812 91 6 0 -3.196066 3.213706 -1.752114 92 1 0 -3.435572 5.324183 -2.069920 93 1 0 -5.953647 2.829829 -4.472987 94 6 0 -4.630320 1.793504 -3.138626 95 6 0 -3.620352 1.911059 -2.134643 96 6 0 -2.175592 3.506143 -0.674861 97 6 0 -5.162329 0.456474 -3.615842 98 15 0 -2.983619 0.275581 -1.524705 99 1 0 -1.149956 3.325436 -1.024393 100 1 0 -2.245557 4.555726 -0.361607 101 1 0 -2.309084 2.884642 0.216975 102 1 0 -5.709990 -0.068156 -2.821800 103 1 0 -5.839028 0.597595 -4.467876 104 1 0 -4.342073 -0.208617 -3.922192 105 14 0 -0.938004 0.518790 -0.513579 106 6 0 -4.392881 -0.469661 -0.575785 107 15 0 0.502313 -1.214449 -1.054135 108 6 0 -4.662669 -1.852008 -0.788482 109 6 0 -5.254452 0.269535 0.277420 110 6 0 1.656620 -0.876943 -2.468406 111 6 0 -0.086955 -2.969149 -1.390406 112 6 0 -5.744546 -2.455270 -0.140042 113 6 0 -3.804100 -2.712198 -1.684086 114 6 0 -6.327497 -0.384399 0.902171 115 6 0 -5.075115 1.739805 0.566437 116 6 0 2.804507 -1.718231 -2.560592 117 6 0 1.460976 0.133837 -3.448926 118 6 0 0.039535 -4.027969 -0.448971 119 6 0 -0.690703 -3.248824 -2.651689 120 1 0 -5.930054 -3.516276 -0.313685 121 6 0 -6.589749 -1.742484 0.717092 122 1 0 -2.796995 -2.838561 -1.272837 123 1 0 -4.242758 -3.710975 -1.800657 124 1 0 -3.681211 -2.259113 -2.675829 125 1 0 -6.974523 0.194709 1.562496 126 1 0 -5.389255 2.359699 -0.282329 127 1 0 -5.665354 2.029941 1.444161 128 1 0 -4.027967 1.980381 0.767368 129 6 0 3.705321 -1.535081 -3.614120 130 6 0 3.125509 -2.814729 -1.568527 131 6 0 2.421862 0.290859 -4.459918 132 6 0 0.259599 1.051035 -3.514988 133 6 0 -0.461609 -5.298358 -0.773504 134 6 0 0.729385 -3.903613 0.887638 135 6 0 -1.135277 -4.546583 -2.931858 136 6 0 -0.947000 -2.203153 -3.710448 137 6 0 -7.738641 -2.428050 1.420886 138 1 0 4.577773 -2.186158 -3.666815 139 6 0 3.546093 -0.527594 -4.566317 140 1 0 2.401941 -3.636754 -1.628562 141 1 0 4.128285 -3.211993 -1.757354 142 1 0 3.120169 -2.438577 -0.537703 143 1 0 2.265871 1.073854 -5.202696 144 1 0 0.280941 1.810493 -2.725649 145 1 0 0.237012 1.571065 -4.480885 146 1 0 -0.684127 0.507870 -3.407397 147 1 0 -0.364966 -6.094633 -0.035044 148 6 0 -1.048328 -5.585704 -2.005311 149 1 0 0.295848 -3.124184 1.518972 150 1 0 0.659777 -4.848912 1.439757 151 1 0 1.790332 -3.655760 0.765364 152 1 0 -1.593163 -4.736262 -3.903110 153 1 0 -0.018490 -1.834748 -4.159556 154 1 0 -1.572714 -2.620487 -4.508496 155 1 0 -1.483075 -1.349373 -3.277440 156 1 0 -8.361095 -2.988303 0.708793 157 1 0 -7.371135 -3.149285 2.166306 158 1 0 -8.376866 -1.701827 1.939719 159 6 0 4.580658 -0.306205 -5.643974 160 6 0 -1.595857 -6.958848 -2.317314 161 1 0 5.415767 0.299364 -5.258360 162 1 0 5.000972 -1.258419 -5.993572 163 1 0 4.154687 0.225978 -6.503970 164 1 0 -2.689107 -6.980813 -2.190696 165 1 0 -1.382501 -7.244267 -3.356117 166 1 0 -1.167281 -7.718375 -1.651334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304759 0.0219573 0.0205663 Leave Link 202 at Thu May 12 00:51:25 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16864.7372684956 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= 166 NActive= 166 NUniq= 166 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= -0.4557988367 Hartrees. Nuclear repulsion after empirical dispersion term = 16864.2814696589 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 00:51:25 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.87D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2867304553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1869 1874 1893 1901 1904 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 01:07:20 2016, MaxMem= 2147483648 cpu: 7613.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 01:07:22 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000614 -0.001099 0.000019 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19699032032 Leave Link 401 at Thu May 12 01:08:34 2016, MaxMem= 2147483648 cpu: 575.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89527383274 DIIS: error= 5.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89527383274 IErMin= 1 ErrMin= 5.59D-04 ErrMax= 5.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=3.66D-03 OVMax= 6.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.51D-05 CP: 1.00D+00 E= -4739.89731527702 Delta-E= -0.002041444281 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89731527702 IErMin= 2 ErrMin= 4.17D-05 ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.24D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.985D+00 Coeff: 0.153D-01 0.985D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.30D-06 MaxDP=1.66D-03 DE=-2.04D-03 OVMax= 4.25D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.29D-06 CP: 1.00D+00 1.00D+00 E= -4739.89719694569 Delta-E= 0.000118331325 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89731527702 IErMin= 2 ErrMin= 4.17D-05 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.83D-05 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: -0.455D-03 0.723D+00 0.277D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.211D-03 0.768D+00 0.232D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=1.09D-03 DE= 1.18D-04 OVMax= 3.05D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.01D+00 4.18D-01 E= -4739.89733252702 Delta-E= -0.000135581329 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89733252702 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.443D+00 0.144D+00 0.415D+00 Coeff: -0.149D-02 0.443D+00 0.144D+00 0.415D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.84D-04 DE=-1.36D-04 OVMax= 7.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -4739.89796931302 Delta-E= -0.000636785997 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89796931302 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.84D-04 DE=-6.37D-04 OVMax= 1.59D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -4739.89798029295 Delta-E= -0.000010979933 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89798029295 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D+00 0.629D+00 Coeff: 0.371D+00 0.629D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=7.36D-04 DE=-1.10D-05 OVMax= 1.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 9.97D-01 E= -4739.89796318669 Delta-E= 0.000017106257 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89798029295 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 8.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01 0.617D+00 0.366D+00 Coeff: 0.167D-01 0.617D+00 0.366D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=5.45D-04 DE= 1.71D-05 OVMax= 1.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.01D+00 3.63D-01 E= -4739.89798827378 Delta-E= -0.000025087091 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89798827378 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 8.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-02 0.428D+00 0.276D+00 0.303D+00 Coeff: -0.733D-02 0.428D+00 0.276D+00 0.303D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=1.45D-04 DE=-2.51D-05 OVMax= 5.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 1.00D+00 1.02D+00 4.06D-01 4.01D-01 E= -4739.89799011166 Delta-E= -0.000001837878 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89799011166 IErMin= 5 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-08 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.222D+00 0.146D+00 0.208D+00 0.431D+00 Coeff: -0.643D-02 0.222D+00 0.146D+00 0.208D+00 0.431D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.85D-05 DE=-1.84D-06 OVMax= 8.36D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.02D+00 4.00D-01 4.48D-01 6.87D-01 E= -4739.89799019470 Delta-E= -0.000000083033 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89799019470 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 8.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.952D-01 0.629D-01 0.101D+00 0.295D+00 0.449D+00 Coeff: -0.337D-02 0.952D-01 0.629D-01 0.101D+00 0.295D+00 0.449D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=1.04D-05 DE=-8.30D-08 OVMax= 2.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 1.02D+00 4.00D-01 4.39D-01 6.83D-01 CP: 7.61D-01 E= -4739.89799020428 Delta-E= -0.000000009582 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89799020428 IErMin= 7 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.342D-01 0.226D-01 0.387D-01 0.138D+00 0.315D+00 Coeff-Com: 0.454D+00 Coeff: -0.143D-02 0.342D-01 0.226D-01 0.387D-01 0.138D+00 0.315D+00 Coeff: 0.454D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=4.18D-06 DE=-9.58D-09 OVMax= 1.00D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.02D+00 4.01D-01 4.40D-01 6.89D-01 CP: 7.57D-01 6.76D-01 E= -4739.89799020762 Delta-E= -0.000000003343 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89799020762 IErMin= 8 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-03 0.938D-02 0.617D-02 0.117D-01 0.516D-01 0.157D+00 Coeff-Com: 0.339D+00 0.426D+00 Coeff: -0.484D-03 0.938D-02 0.617D-02 0.117D-01 0.516D-01 0.157D+00 Coeff: 0.339D+00 0.426D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.43D-06 DE=-3.34D-09 OVMax= 5.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.02D+00 4.00D-01 4.38D-01 6.90D-01 CP: 7.70D-01 7.24D-01 6.26D-01 E= -4739.89799020619 Delta-E= 0.000000001430 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89799020762 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.394D-02 0.257D-02 0.509D-02 0.248D-01 0.868D-01 Coeff-Com: 0.214D+00 0.338D+00 0.325D+00 Coeff: -0.239D-03 0.394D-02 0.257D-02 0.509D-02 0.248D-01 0.868D-01 Coeff: 0.214D+00 0.338D+00 0.325D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=1.03D-06 DE= 1.43D-09 OVMax= 2.92D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.94D-09 CP: 1.00D+00 1.02D+00 4.00D-01 4.40D-01 6.90D-01 CP: 7.69D-01 7.23D-01 6.90D-01 4.87D-01 E= -4739.89799020623 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4739.89799020762 IErMin=10 ErrMin= 3.76D-08 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-12 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.986D-03 0.633D-03 0.146D-02 0.834D-02 0.344D-01 Coeff-Com: 0.950D-01 0.171D+00 0.244D+00 0.444D+00 Coeff: -0.781D-04 0.986D-03 0.633D-03 0.146D-02 0.834D-02 0.344D-01 Coeff: 0.950D-01 0.171D+00 0.244D+00 0.444D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.57D-09 MaxDP=3.46D-07 DE=-3.64D-11 OVMax= 5.74D-07 SCF Done: E(RB97D) = -4739.89799021 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0032 KE= 4.724970161413D+03 PE=-4.484927870574D+04 EE= 1.852012908446D+04 Leave Link 502 at Thu May 12 01:25:49 2016, MaxMem= 2147483648 cpu: 8181.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 01:25:53 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 01:25:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 01:28:41 2016, MaxMem= 2147483648 cpu: 1332.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.49246587D-01-4.22566558D-01-6.06522722D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000095785 0.000084407 -0.000058510 2 15 0.000069937 -0.000178713 -0.000078450 3 14 -0.000174283 0.000123532 -0.000080237 4 6 0.000084113 0.000128422 0.000122203 5 6 0.000098183 0.000199448 0.000027215 6 6 0.000152902 -0.000049720 -0.000070497 7 1 0.000067629 -0.000011965 -0.000044729 8 6 0.000064898 -0.000182401 -0.000028940 9 6 -0.000050960 -0.000213822 -0.000010127 10 1 -0.000035629 -0.000069529 -0.000008705 11 6 -0.000142385 0.000000770 0.000083796 12 6 0.000022412 -0.000000093 -0.000100531 13 1 0.000019395 0.000041941 -0.000004606 14 1 0.000074255 0.000034017 -0.000021621 15 1 0.000001643 0.000006600 0.000058389 16 6 0.000002467 0.000001192 -0.000020352 17 1 0.000032689 -0.000037494 0.000032220 18 1 0.000057158 -0.000017528 -0.000043267 19 1 -0.000021449 -0.000056639 -0.000029177 20 6 -0.000042352 -0.000004406 -0.000045745 21 1 0.000070767 -0.000051870 -0.000113926 22 1 -0.000070818 -0.000038417 0.000019567 23 1 -0.000024817 0.000037542 -0.000011619 24 6 -0.000135424 -0.000127323 0.000101872 25 6 0.000167028 0.000064416 0.000141382 26 6 0.000109814 0.000147223 0.000082521 27 1 0.000037143 0.000074160 0.000009771 28 6 -0.000039265 0.000093390 -0.000163639 29 6 -0.000054862 0.000060930 -0.000178989 30 1 -0.000035392 -0.000003134 -0.000075573 31 6 -0.000103018 -0.000175954 0.000042731 32 6 0.000006349 0.000045165 -0.000023003 33 1 -0.000009564 0.000033692 0.000042074 34 1 0.000037959 0.000057522 0.000035324 35 1 0.000009266 0.000038479 0.000007357 36 6 0.000016366 0.000013470 -0.000006766 37 1 -0.000042787 0.000043030 -0.000022295 38 1 0.000007740 -0.000002129 -0.000059972 39 1 0.000039726 0.000056642 -0.000009315 40 6 0.000000681 -0.000036482 -0.000097828 41 1 -0.000028127 -0.000056414 -0.000019379 42 1 -0.000036710 -0.000046309 -0.000047608 43 1 -0.000044439 -0.000023288 -0.000044282 44 6 0.000057187 0.000166915 0.000005381 45 6 0.000097829 0.000115186 0.000186304 46 6 0.000083040 -0.000093743 0.000149523 47 1 0.000038047 -0.000044417 0.000058276 48 6 -0.000070596 -0.000179863 0.000007691 49 6 -0.000117242 -0.000117092 -0.000079255 50 1 -0.000059424 -0.000036672 -0.000040066 51 6 -0.000077978 0.000136455 -0.000095274 52 6 -0.000070534 -0.000003733 0.000154372 53 1 0.000045754 -0.000000489 0.000035233 54 1 -0.000008969 0.000013108 0.000068759 55 1 -0.000005113 0.000062629 0.000011106 56 6 -0.000001694 -0.000012390 0.000019480 57 1 0.000012077 -0.000055298 -0.000030268 58 1 -0.000055893 -0.000029582 -0.000003100 59 1 0.000011135 -0.000041849 0.000048151 60 6 -0.000044445 0.000017299 -0.000026082 61 1 -0.000036391 0.000022118 -0.000025810 62 1 -0.000059003 -0.000002510 -0.000059004 63 1 0.000019066 0.000001471 -0.000056188 64 6 0.000111484 -0.000042873 0.000054059 65 6 0.000160013 0.000010564 -0.000161646 66 6 -0.000103627 0.000161121 -0.000115054 67 1 -0.000033414 0.000049986 -0.000048280 68 6 -0.000108968 0.000142676 0.000039704 69 6 -0.000043116 0.000048498 0.000161482 70 1 -0.000035708 0.000000985 0.000066934 71 6 -0.000002380 -0.000169511 0.000075876 72 6 -0.000022279 -0.000007025 -0.000062044 73 1 0.000025858 0.000010596 -0.000005783 74 1 -0.000003992 0.000043799 -0.000072009 75 1 -0.000007599 -0.000025905 -0.000067264 76 6 -0.000029607 -0.000009629 -0.000001739 77 1 -0.000043916 0.000032835 -0.000031396 78 1 0.000013527 0.000047053 0.000021421 79 1 -0.000051966 0.000002019 0.000043543 80 6 -0.000058442 -0.000158945 -0.000074601 81 1 0.000014010 -0.000033781 -0.000006740 82 1 -0.000004099 -0.000061962 0.000055514 83 1 0.000112568 -0.000071418 0.000042042 84 1 0.000005900 -0.000063931 -0.000016621 85 6 0.000014673 -0.000009432 -0.000011053 86 6 0.000103932 -0.000130368 0.000098282 87 1 -0.000011114 -0.000026800 0.000052892 88 1 0.000060037 -0.000012191 0.000026361 89 6 -0.000018082 -0.000167602 -0.000064175 90 6 0.000119986 -0.000040684 0.000154041 91 6 -0.000119985 -0.000046654 -0.000154034 92 1 -0.000011232 -0.000077424 -0.000004302 93 1 0.000055676 0.000001505 0.000059219 94 6 0.000052756 0.000183788 -0.000021642 95 6 -0.000089889 0.000118862 -0.000073911 96 6 -0.000031555 -0.000125436 0.000042216 97 6 0.000048983 0.000016460 0.000036618 98 15 -0.000174919 0.000125284 -0.000130302 99 1 0.000008540 -0.000016873 -0.000005202 100 1 -0.000044806 -0.000060461 -0.000035788 101 1 0.000024730 0.000017685 -0.000140538 102 1 0.000051829 0.000029513 0.000030878 103 1 0.000046379 0.000038923 0.000050433 104 1 -0.000026900 0.000046895 0.000042840 105 14 0.000211201 -0.000268216 -0.000032459 106 6 -0.000034815 -0.000144150 0.000058601 107 15 0.000045566 0.000173430 -0.000030235 108 6 -0.000175189 0.000065664 0.000122575 109 6 -0.000117479 -0.000153886 -0.000033773 110 6 0.000084345 -0.000092753 -0.000214842 111 6 0.000022380 -0.000211558 0.000072934 112 6 0.000103417 0.000205572 0.000027385 113 6 -0.000002398 0.000073886 0.000048851 114 6 0.000111447 -0.000063373 -0.000116296 115 6 0.000032159 -0.000058794 0.000037632 116 6 -0.000023421 0.000168265 -0.000122215 117 6 0.000080220 -0.000218935 -0.000022860 118 6 0.000002166 -0.000067986 -0.000245852 119 6 0.000045765 -0.000176272 0.000094981 120 1 0.000020850 0.000075485 0.000011762 121 6 0.000128514 0.000128100 -0.000073078 122 1 -0.000046134 0.000019830 0.000023251 123 1 -0.000002865 0.000079507 0.000033026 124 1 -0.000017803 0.000033173 0.000069902 125 1 0.000057127 -0.000029724 -0.000041555 126 1 -0.000006062 -0.000036788 0.000034106 127 1 0.000011788 -0.000060812 -0.000032643 128 1 -0.000080966 -0.000035534 0.000004934 129 6 -0.000157774 0.000080227 0.000074413 130 6 0.000007255 0.000125885 0.000048671 131 6 0.000022165 -0.000091610 0.000150671 132 6 -0.000028629 -0.000066950 0.000111666 133 6 0.000029420 0.000153393 -0.000117633 134 6 -0.000081873 0.000057352 0.000038720 135 6 0.000084338 0.000090329 0.000123608 136 6 -0.000051921 0.000068639 0.000168172 137 6 0.000021217 -0.000006036 -0.000010608 138 1 -0.000070461 0.000041120 0.000013227 139 6 -0.000132526 -0.000007073 0.000121445 140 1 -0.000132648 0.000030395 -0.000011016 141 1 -0.000028670 0.000076436 -0.000013591 142 1 -0.000062894 -0.000023279 -0.000098507 143 1 -0.000005613 -0.000053467 0.000063242 144 1 0.000005707 -0.000059689 0.000040880 145 1 0.000030530 -0.000073730 0.000021371 146 1 0.000072961 0.000074266 0.000020428 147 1 -0.000011132 0.000074723 -0.000033715 148 6 0.000092508 0.000155793 0.000033719 149 1 0.000030699 0.000002995 -0.000053503 150 1 -0.000035428 0.000030751 -0.000071001 151 1 -0.000027565 0.000040253 0.000006113 152 1 0.000025196 0.000038766 0.000067179 153 1 0.000086152 0.000026324 0.000029215 154 1 0.000011494 -0.000011476 0.000083210 155 1 0.000057916 -0.000056060 -0.000045434 156 1 0.000039420 0.000045291 0.000019388 157 1 -0.000005845 0.000040654 -0.000041494 158 1 0.000051631 -0.000016498 -0.000036484 159 6 0.000004038 0.000007414 0.000030625 160 6 -0.000013363 0.000023230 0.000005620 161 1 -0.000048199 -0.000029088 -0.000011957 162 1 -0.000042050 0.000037401 0.000037563 163 1 -0.000002485 -0.000035941 0.000060304 164 1 0.000053148 0.000013373 0.000004387 165 1 -0.000000715 0.000039997 0.000056810 166 1 -0.000008412 0.000061716 -0.000026039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268216 RMS 0.000077333 Leave Link 716 at Thu May 12 01:28:41 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000645622 RMS 0.000132816 Search for a local minimum. Step number 25 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13282D-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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 DE= -8.97D-05 DEPred=-1.31D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.1892D-01 3.4496D-01 Trust test= 6.83D-01 RLast= 1.15D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00217 0.00477 0.00497 0.00520 0.00532 Eigenvalues --- 0.00534 0.00537 0.00544 0.00561 0.00576 Eigenvalues --- 0.00577 0.00578 0.00579 0.00579 0.00580 Eigenvalues --- 0.00585 0.00588 0.00590 0.00593 0.00598 Eigenvalues --- 0.00602 0.00607 0.00619 0.00629 0.00643 Eigenvalues --- 0.00667 0.00765 0.00962 0.01016 0.01099 Eigenvalues --- 0.01140 0.01151 0.01186 0.01208 0.01222 Eigenvalues --- 0.01232 0.01255 0.01260 0.01272 0.01283 Eigenvalues --- 0.01299 0.01309 0.01315 0.01317 0.01330 Eigenvalues --- 0.01335 0.01357 0.01365 0.01376 0.01389 Eigenvalues --- 0.01405 0.01455 0.01459 0.01462 0.01464 Eigenvalues --- 0.01468 0.01469 0.01474 0.01488 0.01492 Eigenvalues --- 0.01579 0.01629 0.01685 0.01738 0.01752 Eigenvalues --- 0.01781 0.01796 0.01813 0.01858 0.01884 Eigenvalues --- 0.01907 0.01907 0.01935 0.01938 0.01947 Eigenvalues --- 0.01987 0.02028 0.02028 0.02030 0.02031 Eigenvalues --- 0.02031 0.02032 0.02032 0.02035 0.02035 Eigenvalues --- 0.02036 0.02036 0.02041 0.02048 0.02048 Eigenvalues --- 0.02051 0.02054 0.02055 0.02058 0.02060 Eigenvalues --- 0.02061 0.02063 0.02065 0.02073 0.02077 Eigenvalues --- 0.02108 0.02647 0.03039 0.03517 0.03854 Eigenvalues --- 0.04359 0.04980 0.05624 0.05969 0.06239 Eigenvalues --- 0.06802 0.06891 0.06913 0.06951 0.06968 Eigenvalues --- 0.06977 0.07000 0.07025 0.07039 0.07047 Eigenvalues --- 0.07049 0.07061 0.07063 0.07063 0.07064 Eigenvalues --- 0.07065 0.07069 0.07072 0.07074 0.07080 Eigenvalues --- 0.07087 0.07088 0.07108 0.07111 0.07117 Eigenvalues --- 0.07122 0.07126 0.07130 0.07134 0.07147 Eigenvalues --- 0.07147 0.07147 0.07148 0.07153 0.07157 Eigenvalues --- 0.07163 0.07173 0.07183 0.07184 0.07185 Eigenvalues --- 0.07203 0.07208 0.07215 0.07231 0.07246 Eigenvalues --- 0.07268 0.07300 0.07323 0.07447 0.07865 Eigenvalues --- 0.08392 0.08992 0.09704 0.10268 0.11113 Eigenvalues --- 0.11290 0.12138 0.13200 0.14470 0.15094 Eigenvalues --- 0.15212 0.15584 0.15746 0.15935 0.15939 Eigenvalues --- 0.15968 0.15988 0.15991 0.15992 0.15996 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16015 Eigenvalues --- 0.16021 0.16026 0.16027 0.16036 0.16051 Eigenvalues --- 0.16104 0.16143 0.16274 0.16399 0.17480 Eigenvalues --- 0.18913 0.20398 0.20719 0.20896 0.21187 Eigenvalues --- 0.21252 0.21547 0.21733 0.21981 0.22293 Eigenvalues --- 0.22530 0.22871 0.23395 0.23417 0.23431 Eigenvalues --- 0.23440 0.23451 0.23461 0.23463 0.23466 Eigenvalues --- 0.23471 0.23475 0.23478 0.23482 0.23486 Eigenvalues --- 0.23489 0.23517 0.23733 0.24054 0.24321 Eigenvalues --- 0.24408 0.24716 0.24866 0.24936 0.24968 Eigenvalues --- 0.24976 0.24977 0.24980 0.24981 0.24984 Eigenvalues --- 0.24985 0.24988 0.24989 0.24989 0.24990 Eigenvalues --- 0.24992 0.24993 0.24994 0.24995 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25000 0.25166 0.25814 Eigenvalues --- 0.27192 0.28470 0.29812 0.30393 0.30531 Eigenvalues --- 0.30575 0.30584 0.30640 0.30769 0.30782 Eigenvalues --- 0.30804 0.30888 0.30923 0.30927 0.30934 Eigenvalues --- 0.30941 0.30944 0.30962 0.30986 0.31018 Eigenvalues --- 0.31037 0.31083 0.31154 0.31246 0.31435 Eigenvalues --- 0.31649 0.31790 0.32587 0.33283 0.33299 Eigenvalues --- 0.33313 0.33333 0.33340 0.33352 0.33388 Eigenvalues --- 0.33413 0.33438 0.33482 0.33508 0.33510 Eigenvalues --- 0.33516 0.33522 0.33558 0.33572 0.33579 Eigenvalues --- 0.33584 0.33586 0.33598 0.33611 0.33622 Eigenvalues --- 0.33627 0.33629 0.33634 0.33652 0.33652 Eigenvalues --- 0.33654 0.33655 0.33672 0.33675 0.33677 Eigenvalues --- 0.33699 0.33703 0.33711 0.33712 0.33713 Eigenvalues --- 0.33719 0.33728 0.33734 0.33736 0.33741 Eigenvalues --- 0.33743 0.33744 0.33747 0.33754 0.33757 Eigenvalues --- 0.33764 0.33771 0.33776 0.33778 0.33789 Eigenvalues --- 0.33794 0.33806 0.33815 0.33825 0.33833 Eigenvalues --- 0.33878 0.33904 0.33925 0.33947 0.33976 Eigenvalues --- 0.33995 0.34011 0.34029 0.34138 0.34222 Eigenvalues --- 0.34328 0.34408 0.34445 0.34451 0.34459 Eigenvalues --- 0.34463 0.34470 0.34473 0.34473 0.34475 Eigenvalues --- 0.34481 0.34491 0.34524 0.34531 0.34536 Eigenvalues --- 0.34541 0.34554 0.34597 0.35193 0.35580 Eigenvalues --- 0.37528 0.37816 0.38340 0.38548 0.38915 Eigenvalues --- 0.38956 0.39227 0.39292 0.39582 0.39674 Eigenvalues --- 0.39715 0.39783 0.39886 0.40201 0.40636 Eigenvalues --- 0.41469 0.42263 0.42386 0.42426 0.42473 Eigenvalues --- 0.42535 0.42639 0.42896 0.43149 0.44031 Eigenvalues --- 0.44067 0.44103 0.44165 0.44210 0.44292 Eigenvalues --- 0.44378 0.44502 0.44540 0.44604 0.44614 Eigenvalues --- 0.44654 0.44673 0.44694 0.44724 0.45102 Eigenvalues --- 0.45221 0.45300 0.45338 0.45350 0.45412 Eigenvalues --- 0.45461 0.45496 0.45639 0.48238 0.51585 Eigenvalues --- 0.52291 0.57652 0.69097 0.85179 0.87877 Eigenvalues --- 0.96328 1.12094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.60735491D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.76D-04 SmlDif= 1.00D-05 RMS Error= 0.2598337015D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42927 0.09773 0.35365 0.10301 0.01633 Iteration 1 RMS(Cart)= 0.01158107 RMS(Int)= 0.00002123 Iteration 2 RMS(Cart)= 0.00004601 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ITry= 1 IFail=0 DXMaxC= 7.94D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60810 -0.00035 -0.00276 -0.00170 -0.00446 4.60364 R2 3.52675 -0.00046 -0.00171 -0.00080 -0.00252 3.52423 R3 3.53322 -0.00035 -0.00159 0.00002 -0.00158 3.53164 R4 4.32301 -0.00020 -0.00412 -0.00205 -0.00617 4.31684 R5 4.30927 -0.00035 -0.00224 -0.00084 -0.00309 4.30619 R6 3.52305 -0.00024 -0.00118 0.00001 -0.00117 3.52188 R7 3.51816 -0.00006 -0.00130 -0.00020 -0.00150 3.51666 R8 4.74851 -0.00035 -0.00698 -0.00360 -0.01058 4.73793 R9 2.68614 -0.00040 -0.00045 0.00006 -0.00039 2.68575 R10 2.67891 -0.00039 -0.00050 -0.00040 -0.00090 2.67801 R11 2.65136 -0.00038 -0.00057 -0.00019 -0.00077 2.65059 R12 2.85705 -0.00013 -0.00005 -0.00004 -0.00009 2.85697 R13 2.06060 -0.00008 -0.00010 0.00006 -0.00004 2.06056 R14 2.63640 -0.00026 -0.00040 0.00001 -0.00039 2.63601 R15 2.64103 -0.00021 -0.00026 0.00005 -0.00021 2.64082 R16 2.85588 -0.00014 -0.00018 -0.00013 -0.00031 2.85557 R17 2.06047 -0.00008 -0.00011 0.00006 -0.00005 2.06042 R18 2.64319 -0.00035 -0.00045 -0.00012 -0.00057 2.64261 R19 2.84034 -0.00002 -0.00033 -0.00040 -0.00073 2.83962 R20 2.07282 -0.00002 -0.00001 0.00023 0.00022 2.07305 R21 2.06938 -0.00006 -0.00022 0.00019 -0.00003 2.06935 R22 2.06644 -0.00005 -0.00036 0.00009 -0.00026 2.06617 R23 2.08028 -0.00006 -0.00022 0.00015 -0.00007 2.08021 R24 2.07392 -0.00006 -0.00021 0.00013 -0.00008 2.07384 R25 2.07490 -0.00006 -0.00021 0.00014 -0.00006 2.07484 R26 2.06400 0.00013 -0.00019 0.00017 -0.00002 2.06398 R27 2.07023 -0.00006 -0.00023 0.00014 -0.00010 2.07014 R28 2.07533 -0.00004 -0.00012 0.00023 0.00011 2.07544 R29 2.66698 -0.00053 -0.00083 -0.00026 -0.00109 2.66589 R30 2.69377 -0.00050 -0.00048 0.00010 -0.00038 2.69339 R31 2.65344 -0.00027 -0.00033 0.00000 -0.00033 2.65311 R32 2.84980 -0.00010 -0.00027 -0.00025 -0.00052 2.84928 R33 2.06159 -0.00008 -0.00013 0.00004 -0.00009 2.06150 R34 2.63283 -0.00026 -0.00041 -0.00010 -0.00051 2.63232 R35 2.64758 -0.00020 -0.00017 0.00007 -0.00010 2.64749 R36 2.85666 -0.00015 -0.00020 -0.00015 -0.00036 2.85630 R37 2.06142 -0.00008 -0.00014 0.00004 -0.00010 2.06132 R38 2.64090 -0.00036 -0.00060 -0.00024 -0.00084 2.64007 R39 2.86121 -0.00023 -0.00033 -0.00029 -0.00063 2.86058 R40 2.06105 -0.00002 -0.00018 0.00018 0.00000 2.06105 R41 2.07233 -0.00006 -0.00020 0.00017 -0.00003 2.07229 R42 2.07422 0.00000 -0.00003 0.00021 0.00017 2.07440 R43 2.07865 -0.00006 -0.00022 0.00015 -0.00007 2.07858 R44 2.07732 -0.00006 -0.00020 0.00018 -0.00002 2.07730 R45 2.07309 -0.00006 -0.00020 0.00014 -0.00006 2.07303 R46 2.07399 -0.00004 -0.00005 0.00020 0.00015 2.07414 R47 2.07215 -0.00005 -0.00019 0.00019 0.00000 2.07215 R48 2.07978 0.00000 -0.00017 0.00014 -0.00002 2.07976 R49 2.66778 -0.00042 -0.00060 -0.00012 -0.00072 2.66706 R50 2.69541 -0.00037 -0.00030 -0.00014 -0.00044 2.69497 R51 2.65200 -0.00030 -0.00043 -0.00006 -0.00049 2.65151 R52 2.84696 -0.00015 -0.00013 -0.00006 -0.00018 2.84677 R53 2.06273 -0.00008 -0.00012 0.00004 -0.00008 2.06264 R54 2.63433 -0.00029 -0.00040 0.00000 -0.00040 2.63392 R55 2.64681 -0.00026 -0.00031 0.00001 -0.00030 2.64652 R56 2.85711 -0.00014 -0.00017 -0.00014 -0.00031 2.85680 R57 2.06201 -0.00008 -0.00013 0.00004 -0.00009 2.06192 R58 2.64258 -0.00033 -0.00043 -0.00009 -0.00052 2.64205 R59 2.86363 -0.00020 -0.00030 -0.00040 -0.00070 2.86293 R60 2.07611 -0.00003 -0.00020 0.00020 -0.00001 2.07610 R61 2.07577 -0.00007 -0.00014 0.00019 0.00004 2.07581 R62 2.06339 -0.00005 -0.00015 0.00024 0.00009 2.06348 R63 2.08037 -0.00006 -0.00021 0.00016 -0.00005 2.08032 R64 2.07610 -0.00006 -0.00021 0.00017 -0.00004 2.07606 R65 2.07395 -0.00006 -0.00019 0.00016 -0.00003 2.07393 R66 2.07574 -0.00003 -0.00014 0.00021 0.00007 2.07581 R67 2.07330 -0.00007 -0.00021 0.00013 -0.00008 2.07322 R68 2.07738 -0.00005 -0.00018 0.00017 -0.00001 2.07737 R69 2.69094 -0.00038 -0.00054 -0.00019 -0.00074 2.69021 R70 2.68659 -0.00014 -0.00029 0.00008 -0.00020 2.68639 R71 2.64795 -0.00037 -0.00049 -0.00020 -0.00070 2.64726 R72 2.86353 -0.00019 -0.00039 -0.00040 -0.00079 2.86274 R73 2.06152 -0.00008 -0.00012 0.00006 -0.00006 2.06146 R74 2.64048 -0.00032 -0.00031 -0.00002 -0.00033 2.64014 R75 2.64041 -0.00032 -0.00040 0.00002 -0.00038 2.64003 R76 2.85695 -0.00014 -0.00016 -0.00011 -0.00027 2.85668 R77 2.06182 -0.00008 -0.00011 0.00005 -0.00006 2.06176 R78 2.64759 -0.00030 -0.00043 -0.00003 -0.00046 2.64713 R79 2.85404 -0.00024 -0.00018 -0.00027 -0.00045 2.85359 R80 2.07600 -0.00003 -0.00011 0.00028 0.00017 2.07616 R81 2.07452 -0.00007 -0.00023 0.00014 -0.00008 2.07444 R82 2.07542 -0.00005 -0.00019 0.00013 -0.00006 2.07536 R83 2.07488 -0.00006 -0.00020 0.00016 -0.00004 2.07485 R84 2.08129 -0.00006 -0.00021 0.00016 -0.00005 2.08124 R85 2.07489 -0.00006 -0.00020 0.00016 -0.00004 2.07485 R86 2.07287 -0.00003 0.00008 0.00031 0.00039 2.07326 R87 2.06955 -0.00003 -0.00029 0.00010 -0.00019 2.06936 R88 2.06746 -0.00012 -0.00034 0.00004 -0.00030 2.06716 R89 2.07451 -0.00006 -0.00020 0.00015 -0.00006 2.07446 R90 2.85684 -0.00014 -0.00016 -0.00016 -0.00032 2.85651 R91 2.08074 -0.00006 -0.00021 0.00016 -0.00005 2.08069 R92 2.07542 -0.00006 -0.00021 0.00016 -0.00005 2.07537 R93 2.63623 -0.00024 -0.00038 -0.00003 -0.00041 2.63582 R94 2.64018 -0.00019 -0.00021 0.00013 -0.00008 2.64011 R95 2.65308 -0.00034 -0.00044 -0.00009 -0.00053 2.65254 R96 2.06167 -0.00008 -0.00011 0.00007 -0.00005 2.06162 R97 2.06156 -0.00008 -0.00012 0.00005 -0.00007 2.06150 R98 2.64409 -0.00034 -0.00051 -0.00024 -0.00076 2.64333 R99 2.68796 -0.00055 -0.00071 -0.00002 -0.00072 2.68723 R100 2.85803 -0.00017 -0.00019 -0.00020 -0.00039 2.85764 R101 2.70028 -0.00047 -0.00055 -0.00040 -0.00094 2.69934 R102 2.86493 -0.00020 -0.00027 -0.00043 -0.00070 2.86423 R103 3.51115 -0.00041 -0.00163 -0.00061 -0.00223 3.50892 R104 2.07591 0.00001 -0.00005 0.00029 0.00023 2.07614 R105 2.07410 -0.00007 -0.00016 0.00021 0.00005 2.07415 R106 2.06962 -0.00013 -0.00049 -0.00009 -0.00057 2.06905 R107 2.07498 -0.00002 -0.00007 0.00029 0.00023 2.07521 R108 2.07337 -0.00006 -0.00022 0.00014 -0.00008 2.07328 R109 2.07785 -0.00006 -0.00023 0.00018 -0.00005 2.07781 R110 4.33653 -0.00013 -0.00066 -0.00076 -0.00143 4.33510 R111 3.50586 -0.00007 -0.00115 -0.00026 -0.00141 3.50446 R112 4.37945 -0.00044 -0.00525 -0.00352 -0.00876 4.37069 R113 2.69172 -0.00043 -0.00056 -0.00029 -0.00085 2.69087 R114 2.68359 -0.00018 -0.00022 -0.00012 -0.00035 2.68325 R115 3.50823 -0.00050 -0.00206 -0.00030 -0.00236 3.50587 R116 3.55514 -0.00047 -0.00182 0.00023 -0.00159 3.55356 R117 2.64214 -0.00036 -0.00055 -0.00015 -0.00070 2.64144 R118 2.85291 -0.00025 -0.00030 -0.00031 -0.00061 2.85230 R119 2.65193 -0.00033 -0.00045 -0.00009 -0.00054 2.65139 R120 2.85179 -0.00019 -0.00015 -0.00026 -0.00041 2.85137 R121 2.69504 -0.00065 -0.00095 -0.00020 -0.00115 2.69388 R122 2.68672 -0.00060 -0.00091 0.00000 -0.00091 2.68581 R123 2.68806 -0.00051 -0.00071 -0.00010 -0.00081 2.68726 R124 2.69481 -0.00055 -0.00069 0.00025 -0.00044 2.69436 R125 2.06171 -0.00008 -0.00011 0.00005 -0.00006 2.06165 R126 2.64367 -0.00029 -0.00031 0.00008 -0.00023 2.64344 R127 2.06953 -0.00003 -0.00017 0.00027 0.00009 2.06963 R128 2.07316 -0.00007 -0.00024 0.00014 -0.00010 2.07306 R129 2.07349 -0.00005 -0.00019 0.00014 -0.00005 2.07344 R130 2.63712 -0.00032 -0.00039 0.00001 -0.00038 2.63674 R131 2.06148 -0.00008 -0.00011 0.00005 -0.00006 2.06142 R132 2.07298 -0.00005 -0.00003 0.00032 0.00029 2.07327 R133 2.07264 -0.00005 -0.00018 0.00017 0.00000 2.07264 R134 2.06557 -0.00009 -0.00029 0.00005 -0.00024 2.06534 R135 2.64219 -0.00035 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-0.00001 -0.00119 -0.00031 -0.00150 0.03782 D393 -0.02790 0.00001 0.00118 0.00099 0.00217 -0.02573 D394 3.09167 0.00000 0.00046 0.00052 0.00099 3.09265 D395 -3.13625 0.00001 0.00128 0.00026 0.00154 -3.13470 D396 -0.01668 0.00000 0.00056 -0.00020 0.00035 -0.01632 D397 -1.43505 0.00000 -0.00087 -0.00024 -0.00111 -1.43616 D398 0.64414 0.00000 -0.00076 -0.00019 -0.00095 0.64319 D399 2.76222 -0.00001 -0.00092 -0.00026 -0.00118 2.76104 D400 1.67040 -0.00001 -0.00091 -0.00187 -0.00278 1.66762 D401 -2.53359 0.00000 -0.00080 -0.00182 -0.00262 -2.53622 D402 -0.41552 -0.00001 -0.00097 -0.00188 -0.00285 -0.41837 D403 1.74138 -0.00001 -0.00145 -0.00156 -0.00301 1.73837 D404 -2.46257 0.00000 -0.00134 -0.00146 -0.00280 -2.46538 D405 -0.34877 -0.00001 -0.00151 -0.00154 -0.00305 -0.35183 D406 -1.37728 0.00000 -0.00070 -0.00107 -0.00177 -1.37905 D407 0.70196 0.00001 -0.00059 -0.00098 -0.00157 0.70039 D408 2.81576 0.00000 -0.00076 -0.00106 -0.00182 2.81394 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.079437 0.001800 NO RMS Displacement 0.011579 0.001200 NO Predicted change in Energy=-3.006991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 01:28:57 2016, MaxMem= 2147483648 cpu: 117.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.87D-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 15 0 -0.512356 0.145675 1.696165 2 15 0 3.398645 0.741699 1.244857 3 14 0 1.677870 -0.746140 1.111058 4 6 0 -1.192257 1.698238 2.474174 5 6 0 -2.509845 1.686998 3.006857 6 6 0 -3.039432 2.878894 3.522897 7 1 0 -4.055414 2.861925 3.918457 8 6 0 -2.326438 4.077789 3.532007 9 6 0 -1.031824 4.066547 3.005938 10 1 0 -0.447731 4.987190 2.997888 11 6 0 -0.454068 2.907929 2.477396 12 6 0 -3.404766 0.469015 3.042913 13 1 0 -3.122878 -0.210938 3.856320 14 1 0 -4.446133 0.774038 3.190084 15 1 0 -3.359216 -0.100594 2.110748 16 6 0 -2.945194 5.353057 4.055702 17 1 0 -3.374474 5.944814 3.232718 18 1 0 -3.752726 5.139066 4.767354 19 1 0 -2.195626 5.981189 4.554809 20 6 0 0.942348 2.992020 1.928814 21 1 0 0.988078 2.568815 0.922969 22 1 0 1.291705 4.029346 1.884557 23 1 0 1.643687 2.420864 2.551804 24 6 0 -0.869171 -1.164423 2.980293 25 6 0 -1.693129 -2.288305 2.760882 26 6 0 -1.821015 -3.249864 3.775856 27 1 0 -2.457224 -4.116707 3.591789 28 6 0 -1.164814 -3.133288 4.999029 29 6 0 -0.350745 -2.010879 5.199683 30 1 0 0.179493 -1.898079 6.146241 31 6 0 -0.181206 -1.028322 4.221101 32 6 0 -2.482960 -2.522287 1.498025 33 1 0 -2.120221 -1.928122 0.658423 34 1 0 -2.440016 -3.579367 1.209423 35 1 0 -3.538908 -2.261884 1.646885 36 6 0 -1.305743 -4.186010 6.074444 37 1 0 -0.344440 -4.686545 6.262136 38 1 0 -1.628518 -3.738320 7.025110 39 1 0 -2.037835 -4.950667 5.786770 40 6 0 0.738492 0.133331 4.531209 41 1 0 0.193643 1.085997 4.547533 42 1 0 1.214920 -0.011108 5.508216 43 1 0 1.535927 0.231589 3.779096 44 6 0 3.936190 2.414556 0.623600 45 6 0 3.324597 3.161010 -0.406284 46 6 0 3.786105 4.454117 -0.695460 47 1 0 3.300220 5.014048 -1.496568 48 6 0 4.854009 5.032521 -0.011544 49 6 0 5.471172 4.273373 0.990522 50 1 0 6.317048 4.696220 1.534802 51 6 0 5.033581 2.989603 1.329897 52 6 0 2.220708 2.623985 -1.279449 53 1 0 1.361949 3.309145 -1.287579 54 1 0 2.572222 2.520281 -2.314980 55 1 0 1.866085 1.644670 -0.951527 56 6 0 5.323592 6.435445 -0.322501 57 1 0 4.962082 7.148679 0.434130 58 1 0 6.420581 6.494830 -0.327065 59 1 0 4.953561 6.769740 -1.300139 60 6 0 5.764655 2.259834 2.438136 61 1 0 6.238183 1.339186 2.070956 62 1 0 6.541490 2.902756 2.870343 63 1 0 5.070685 1.958161 3.235541 64 6 0 4.757577 -0.429530 0.750269 65 6 0 5.181790 -1.401210 1.700274 66 6 0 6.169254 -2.328674 1.343677 67 1 0 6.477785 -3.071545 2.080540 68 6 0 6.778859 -2.320931 0.086611 69 6 0 6.386765 -1.332123 -0.819063 70 1 0 6.860828 -1.292014 -1.800907 71 6 0 5.392340 -0.391589 -0.521152 72 6 0 4.620248 -1.472886 3.105425 73 1 0 3.581453 -1.830594 3.104371 74 1 0 5.223209 -2.152027 3.722071 75 1 0 4.607250 -0.478381 3.571157 76 6 0 7.812256 -3.358613 -0.288240 77 1 0 8.366054 -3.704778 0.594368 78 1 0 7.336217 -4.240848 -0.744322 79 1 0 8.530920 -2.959353 -1.015998 80 6 0 5.051174 0.622898 -1.586372 81 1 0 5.422220 1.620439 -1.320087 82 1 0 5.495495 0.328110 -2.542843 83 1 0 3.969230 0.702777 -1.726426 84 1 0 -5.207840 6.342314 -3.391939 85 6 0 -5.324727 5.455014 -4.027632 86 6 0 -4.749705 4.226541 -3.360442 87 1 0 -4.814941 5.660793 -4.981617 88 1 0 -6.392286 5.323217 -4.249162 89 6 0 -3.761778 4.328230 -2.381069 90 6 0 -5.177734 2.944346 -3.713447 91 6 0 -3.194813 3.208801 -1.752016 92 1 0 -3.427097 5.319424 -2.071680 93 1 0 -5.956530 2.830899 -4.468871 94 6 0 -4.634277 1.792145 -3.135775 95 6 0 -3.622416 1.907544 -2.134161 96 6 0 -2.176537 3.499703 -0.672558 97 6 0 -5.172135 0.455778 -3.607079 98 15 0 -2.986365 0.271395 -1.528927 99 1 0 -1.149047 3.330721 -1.022897 100 1 0 -2.255725 4.546005 -0.350549 101 1 0 -2.305855 2.869527 0.213413 102 1 0 -5.717511 -0.064778 -2.808627 103 1 0 -5.852042 0.596828 -4.456511 104 1 0 -4.355113 -0.212630 -3.914758 105 14 0 -0.941618 0.512669 -0.517296 106 6 0 -4.393084 -0.475625 -0.579088 107 15 0 0.500980 -1.214051 -1.052749 108 6 0 -4.660215 -1.858098 -0.791298 109 6 0 -5.257263 0.262419 0.272171 110 6 0 1.652497 -0.875712 -2.467456 111 6 0 -0.078771 -2.971728 -1.385304 112 6 0 -5.741120 -2.463061 -0.143622 113 6 0 -3.797964 -2.716120 -1.684898 114 6 0 -6.330294 -0.392534 0.895231 115 6 0 -5.079798 1.732495 0.562185 116 6 0 2.802177 -1.713567 -2.559141 117 6 0 1.454601 0.134831 -3.447070 118 6 0 0.052252 -4.029706 -0.444188 119 6 0 -0.677499 -3.254940 -2.647924 120 1 0 -5.923726 -3.524728 -0.316096 121 6 0 -6.589453 -1.751111 0.710916 122 1 0 -2.791448 -2.840197 -1.271387 123 1 0 -4.234468 -3.715655 -1.802550 124 1 0 -3.674041 -2.261753 -2.675896 125 1 0 -6.979048 0.185870 1.554428 126 1 0 -5.391396 2.352557 -0.287593 127 1 0 -5.673506 2.021480 1.437945 128 1 0 -4.033614 1.973290 0.767148 129 6 0 3.701726 -1.529501 -3.613062 130 6 0 3.126288 -2.806886 -1.565294 131 6 0 2.414941 0.294476 -4.457746 132 6 0 0.252841 1.051218 -3.511511 133 6 0 -0.436936 -5.303628 -0.771505 134 6 0 0.732236 -3.900548 0.896671 135 6 0 -1.111342 -4.555363 -2.930654 136 6 0 -0.939049 -2.210502 -3.706272 137 6 0 -7.738160 -2.438452 1.412926 138 1 0 4.575985 -2.178129 -3.665136 139 6 0 3.540160 -0.522294 -4.564967 140 1 0 2.410072 -3.635245 -1.631466 141 1 0 4.134489 -3.193753 -1.746687 142 1 0 3.108676 -2.431472 -0.534590 143 1 0 2.257489 1.077958 -5.199637 144 1 0 0.274211 1.809266 -2.720761 145 1 0 0.230335 1.572008 -4.477050 146 1 0 -0.690823 0.508277 -3.405057 147 1 0 -0.337144 -6.099221 -0.032758 148 6 0 -1.017253 -5.594741 -2.005277 149 1 0 0.293806 -3.118856 1.521470 150 1 0 0.658180 -4.844204 1.451003 151 1 0 1.794109 -3.652678 0.781721 152 1 0 -1.565814 -4.747194 -3.903058 153 1 0 -0.012205 -1.840522 -4.158283 154 1 0 -1.566121 -2.630571 -4.501803 155 1 0 -1.475941 -1.357622 -3.273367 156 1 0 -8.359360 -2.998350 0.699485 157 1 0 -7.370613 -3.160130 2.157869 158 1 0 -8.377366 -1.713145 1.931774 159 6 0 4.574429 -0.298064 -5.642048 160 6 0 -1.552141 -6.972070 -2.319964 161 1 0 5.407347 0.310507 -5.256455 162 1 0 4.997752 -1.249246 -5.990715 163 1 0 4.146810 0.232142 -6.502419 164 1 0 -2.645175 -7.004303 -2.193864 165 1 0 -1.335444 -7.253356 -3.359164 166 1 0 -1.116723 -7.728614 -1.655064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304993 0.0219665 0.0205709 Leave Link 202 at Thu May 12 01:28:57 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.0279685824 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= 166 NActive= 166 NUniq= 166 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= -0.4562001335 Hartrees. Nuclear repulsion after empirical dispersion term = 16869.5717684489 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 01:28:58 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2864022316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1861 1868 1873 1887 1900 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 01:44:52 2016, MaxMem= 2147483648 cpu: 7605.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 01:44:53 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 0.000403 -0.000404 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19880969656 Leave Link 401 at Thu May 12 01:46:06 2016, MaxMem= 2147483648 cpu: 577.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89662214867 DIIS: error= 2.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89662214867 IErMin= 1 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 4.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=3.17D-03 OVMax= 4.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.98D-05 CP: 1.00D+00 E= -4739.89729136204 Delta-E= -0.000669213372 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89729136204 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 4.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01 0.973D+00 Coeff: 0.271D-01 0.973D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=1.17D-03 DE=-6.69D-04 OVMax= 3.05D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.19D-06 CP: 1.00D+00 9.74D-01 E= -4739.89722070309 Delta-E= 0.000070658953 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89729136204 IErMin= 2 ErrMin= 3.48D-05 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: 0.247D-03 0.728D+00 0.272D+00 Coeff-En: 0.000D+00 0.808D+00 0.192D+00 Coeff: 0.120D-03 0.769D+00 0.231D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=8.09D-04 DE= 7.07D-05 OVMax= 2.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -4739.89798213897 Delta-E= -0.000761435884 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89798213897 IErMin= 1 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=8.09D-04 DE=-7.61D-04 OVMax= 1.65D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -4739.89798911197 Delta-E= -0.000006973001 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89798911197 IErMin= 1 ErrMin= 3.76D-05 ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D+00 0.553D+00 Coeff: 0.447D+00 0.553D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=5.62D-04 DE=-6.97D-06 OVMax= 1.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.81D-06 CP: 1.00D+00 9.91D-01 E= -4739.89798197889 Delta-E= 0.000007133083 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89798911197 IErMin= 1 ErrMin= 3.76D-05 ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-01 0.525D+00 0.406D+00 Coeff: 0.682D-01 0.525D+00 0.406D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=5.12D-04 DE= 7.13D-06 OVMax= 1.11D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.02D+00 5.24D-01 E= -4739.89800075738 Delta-E= -0.000018778486 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89800075738 IErMin= 4 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.347D+00 0.322D+00 0.334D+00 Coeff: -0.231D-02 0.347D+00 0.322D+00 0.334D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.03D-04 DE=-1.88D-05 OVMax= 5.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 1.00D+00 1.01D+00 5.37D-01 3.40D-01 E= -4739.89800417504 Delta-E= -0.000003417659 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89800417504 IErMin= 5 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-02 0.198D+00 0.187D+00 0.233D+00 0.389D+00 Coeff: -0.683D-02 0.198D+00 0.187D+00 0.233D+00 0.389D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=5.05D-05 DE=-3.42D-06 OVMax= 1.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.02D+00 5.23D-01 3.96D-01 6.09D-01 E= -4739.89800435236 Delta-E= -0.000000177322 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89800435236 IErMin= 6 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.928D-01 0.878D-01 0.118D+00 0.257D+00 0.448D+00 Coeff: -0.388D-02 0.928D-01 0.878D-01 0.118D+00 0.257D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=9.20D-06 DE=-1.77D-07 OVMax= 3.66D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.02D+00 5.22D-01 3.90D-01 6.39D-01 CP: 7.09D-01 E= -4739.89800436417 Delta-E= -0.000000011813 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89800436417 IErMin= 7 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.360D-01 0.340D-01 0.485D-01 0.123D+00 0.326D+00 Coeff-Com: 0.434D+00 Coeff: -0.171D-02 0.360D-01 0.340D-01 0.485D-01 0.123D+00 0.326D+00 Coeff: 0.434D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=6.71D-06 DE=-1.18D-08 OVMax= 1.80D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.02D+00 5.24D-01 3.92D-01 6.32D-01 CP: 7.41D-01 5.96D-01 E= -4739.89800436661 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89800436661 IErMin= 8 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 2.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.117D-01 0.109D-01 0.170D-01 0.499D-01 0.172D+00 Coeff-Com: 0.339D+00 0.400D+00 Coeff: -0.657D-03 0.117D-01 0.109D-01 0.170D-01 0.499D-01 0.172D+00 Coeff: 0.339D+00 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.18D-06 DE=-2.44D-09 OVMax= 9.97D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.02D+00 5.24D-01 3.92D-01 6.33D-01 CP: 7.28D-01 6.99D-01 5.73D-01 E= -4739.89800436572 Delta-E= 0.000000000895 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89800436661 IErMin= 9 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 6.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.349D-02 0.323D-02 0.562D-02 0.191D-01 0.817D-01 Coeff-Com: 0.194D+00 0.313D+00 0.380D+00 Coeff: -0.243D-03 0.349D-02 0.323D-02 0.562D-02 0.191D-01 0.817D-01 Coeff: 0.194D+00 0.313D+00 0.380D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=9.57D-07 DE= 8.95D-10 OVMax= 3.97D-06 SCF Done: E(RB97D) = -4739.89800437 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0031 KE= 4.725035584222D+03 PE=-4.485991226041D+04 EE= 1.852540690337D+04 Leave Link 502 at Thu May 12 02:01:03 2016, MaxMem= 2147483648 cpu: 7098.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 02:01:07 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 02:01:07 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 02:03:55 2016, MaxMem= 2147483648 cpu: 1335.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.53481835D-01-4.24181632D-01-7.09433856D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000206810 -0.000029640 0.000091224 2 15 -0.000099428 -0.000000383 0.000065084 3 14 0.000036591 -0.000088004 0.000194802 4 6 -0.000189192 0.000150440 -0.000120646 5 6 0.000015128 -0.000041073 -0.000009603 6 6 0.000095962 0.000045586 0.000046400 7 1 0.000059100 0.000017665 -0.000020465 8 6 0.000050843 -0.000031285 -0.000115237 9 6 -0.000042754 -0.000041538 0.000059339 10 1 -0.000028556 -0.000041731 0.000008195 11 6 -0.000119980 0.000020422 0.000042727 12 6 -0.000022976 -0.000038436 0.000146010 13 1 -0.000044242 0.000038642 -0.000070517 14 1 0.000044887 -0.000032660 -0.000009798 15 1 0.000027931 -0.000002326 0.000014472 16 6 0.000004520 -0.000002237 0.000023650 17 1 0.000021389 -0.000018989 0.000033833 18 1 0.000028354 0.000025672 -0.000030963 19 1 -0.000036913 -0.000013612 -0.000017227 20 6 0.000112096 -0.000024874 -0.000002266 21 1 0.000042564 0.000078439 0.000024845 22 1 0.000013919 -0.000043717 -0.000012985 23 1 -0.000010460 0.000007296 0.000021705 24 6 0.000116119 -0.000151107 0.000106051 25 6 0.000059384 -0.000017429 0.000060255 26 6 0.000007994 0.000056980 0.000021774 27 1 0.000026865 0.000030768 0.000009664 28 6 0.000035921 0.000037329 -0.000046985 29 6 -0.000071455 -0.000058855 -0.000051865 30 1 -0.000021425 -0.000013627 -0.000042991 31 6 -0.000082717 -0.000005066 -0.000063828 32 6 -0.000037335 0.000014377 0.000014489 33 1 -0.000087905 -0.000103712 0.000036227 34 1 -0.000011696 0.000037070 -0.000005505 35 1 0.000101805 -0.000035507 0.000020465 36 6 -0.000012686 -0.000008120 0.000001166 37 1 -0.000046407 0.000022225 0.000003721 38 1 0.000005932 -0.000028062 -0.000034309 39 1 0.000029858 0.000028265 0.000020647 40 6 0.000074828 0.000026152 0.000028836 41 1 0.000067905 -0.000059047 -0.000006049 42 1 -0.000015224 0.000025662 -0.000040858 43 1 -0.000061505 0.000005248 -0.000009752 44 6 0.000040323 0.000099003 -0.000033245 45 6 -0.000004605 -0.000036223 -0.000048190 46 6 0.000038120 -0.000019202 0.000042804 47 1 0.000017577 -0.000022723 0.000041925 48 6 -0.000028738 -0.000061337 0.000042065 49 6 -0.000065281 0.000001480 -0.000046226 50 1 -0.000034376 -0.000024834 -0.000019250 51 6 -0.000001236 0.000001229 -0.000075045 52 6 -0.000044429 -0.000006368 0.000005847 53 1 0.000047384 -0.000010570 -0.000005687 54 1 -0.000024523 -0.000028827 0.000051657 55 1 -0.000002680 0.000012633 -0.000045813 56 6 0.000001531 -0.000002654 -0.000017152 57 1 0.000024436 -0.000029597 -0.000034236 58 1 -0.000041783 0.000006670 -0.000001886 59 1 0.000022271 -0.000005520 0.000044460 60 6 0.000027726 -0.000014524 0.000029912 61 1 -0.000017934 0.000053736 0.000029723 62 1 -0.000028588 -0.000045807 0.000001340 63 1 0.000047497 0.000018694 -0.000029080 64 6 0.000107868 0.000058800 -0.000107364 65 6 -0.000039988 -0.000023911 -0.000080028 66 6 0.000016654 0.000009668 -0.000054587 67 1 -0.000007214 0.000037888 -0.000031360 68 6 -0.000077684 0.000002481 0.000009213 69 6 -0.000042606 -0.000070804 0.000096644 70 1 -0.000002698 -0.000016911 0.000045311 71 6 0.000103636 0.000037959 0.000109625 72 6 0.000046846 -0.000008546 0.000068300 73 1 0.000061525 0.000001156 0.000012743 74 1 -0.000040575 0.000015127 -0.000006715 75 1 -0.000001466 -0.000068295 -0.000002742 76 6 0.000017464 0.000008292 0.000012047 77 1 -0.000021904 0.000002025 -0.000043134 78 1 0.000016499 0.000041543 0.000017516 79 1 -0.000020935 -0.000029824 0.000025995 80 6 -0.000051750 0.000117771 0.000074982 81 1 -0.000040747 -0.000082636 -0.000007437 82 1 -0.000059795 -0.000019238 -0.000049882 83 1 -0.000015154 0.000041532 -0.000029333 84 1 -0.000006188 -0.000026316 -0.000037306 85 6 -0.000006874 0.000002751 0.000010438 86 6 0.000010569 -0.000055961 0.000029734 87 1 -0.000022634 -0.000004643 0.000038094 88 1 0.000045305 0.000018949 -0.000000705 89 6 -0.000063027 -0.000050682 -0.000063424 90 6 0.000070091 0.000033408 -0.000010240 91 6 0.000024239 -0.000035435 -0.000099809 92 1 -0.000027800 -0.000043942 -0.000028548 93 1 0.000036653 0.000002793 0.000040009 94 6 -0.000060922 0.000014191 0.000006054 95 6 0.000078609 0.000154356 -0.000037868 96 6 0.000013859 -0.000052104 0.000037907 97 6 -0.000112083 0.000015587 -0.000058252 98 15 0.000135446 0.000011563 0.000116657 99 1 -0.000047357 -0.000047738 0.000032712 100 1 0.000031278 -0.000066806 0.000005312 101 1 -0.000046929 0.000016321 -0.000001124 102 1 0.000030341 0.000057125 -0.000152540 103 1 0.000021225 -0.000013862 0.000027160 104 1 -0.000051107 0.000026417 -0.000024360 105 14 -0.000146730 0.000237474 -0.000147031 106 6 -0.000168630 0.000034912 0.000034676 107 15 -0.000017622 0.000002632 0.000024609 108 6 0.000033632 0.000004416 0.000098323 109 6 0.000035640 -0.000020660 0.000028937 110 6 0.000113002 0.000139973 -0.000010597 111 6 -0.000011894 -0.000157639 -0.000126827 112 6 -0.000038627 0.000057787 -0.000023728 113 6 -0.000015603 -0.000044414 -0.000021682 114 6 0.000063266 -0.000084175 -0.000001723 115 6 -0.000130776 0.000075230 -0.000059877 116 6 -0.000037719 0.000042465 -0.000011730 117 6 0.000029404 0.000007824 -0.000037488 118 6 -0.000055989 0.000046720 -0.000037238 119 6 -0.000006635 -0.000009645 0.000081017 120 1 0.000000058 0.000054023 0.000000430 121 6 0.000075574 -0.000001451 -0.000029661 122 1 -0.000019478 -0.000016589 -0.000033303 123 1 0.000030530 0.000031237 -0.000016213 124 1 -0.000013268 -0.000061305 0.000017188 125 1 0.000024596 -0.000030069 -0.000047303 126 1 0.000024670 -0.000055122 0.000162074 127 1 0.000027717 0.000002536 -0.000037454 128 1 0.000045430 0.000061713 -0.000059266 129 6 0.000005877 0.000109810 -0.000027067 130 6 -0.000061747 -0.000134324 -0.000032530 131 6 0.000044531 -0.000131662 -0.000001769 132 6 0.000061065 0.000076470 -0.000100375 133 6 -0.000063208 -0.000017040 -0.000087903 134 6 0.000044699 0.000031720 0.000044189 135 6 0.000031011 -0.000055817 0.000100784 136 6 0.000033141 0.000021416 -0.000098957 137 6 -0.000007662 0.000010667 0.000004671 138 1 -0.000050680 0.000016293 -0.000033653 139 6 0.000001741 0.000027900 0.000092470 140 1 0.000064804 0.000041879 0.000029966 141 1 -0.000071148 -0.000015356 0.000041988 142 1 0.000014274 -0.000075147 -0.000034576 143 1 0.000028891 -0.000048060 0.000030879 144 1 0.000008279 -0.000015267 -0.000080059 145 1 -0.000005638 0.000011392 0.000082621 146 1 -0.000069757 -0.000099973 0.000023457 147 1 -0.000007952 0.000027293 -0.000062555 148 6 -0.000021168 0.000055191 0.000018849 149 1 0.000011362 0.000035467 0.000017869 150 1 0.000033645 0.000064688 0.000003490 151 1 -0.000026545 -0.000010052 0.000024740 152 1 0.000020829 -0.000007355 0.000056954 153 1 -0.000139351 -0.000045271 0.000036064 154 1 0.000038201 0.000060466 0.000002775 155 1 0.000025936 0.000107803 0.000029635 156 1 0.000014634 0.000026857 0.000036558 157 1 -0.000021727 0.000033517 -0.000037568 158 1 0.000019568 -0.000035222 -0.000012861 159 6 -0.000003199 -0.000019076 -0.000040213 160 6 0.000017484 -0.000007425 -0.000008281 161 1 -0.000048657 -0.000031818 -0.000009814 162 1 -0.000006278 0.000043692 0.000001722 163 1 0.000031657 -0.000028902 0.000024287 164 1 0.000045309 0.000004164 -0.000001041 165 1 -0.000023267 -0.000001677 0.000045028 166 1 -0.000026711 0.000022381 -0.000033253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237474 RMS 0.000054793 Leave Link 716 at Thu May 12 02:03:55 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000646924 RMS 0.000085218 Search for a local minimum. Step number 26 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85218D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 DE= -1.42D-05 DEPred=-3.01D-05 R= 4.71D-01 Trust test= 4.71D-01 RLast= 9.18D-02 DXMaxT set to 1.19D-01 ITU= 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 Eigenvalues --- 0.00215 0.00468 0.00508 0.00530 0.00531 Eigenvalues --- 0.00536 0.00543 0.00560 0.00570 0.00576 Eigenvalues --- 0.00577 0.00578 0.00579 0.00580 0.00581 Eigenvalues --- 0.00585 0.00588 0.00592 0.00598 0.00598 Eigenvalues --- 0.00607 0.00617 0.00624 0.00635 0.00667 Eigenvalues --- 0.00695 0.00791 0.00973 0.01091 0.01137 Eigenvalues --- 0.01150 0.01160 0.01189 0.01210 0.01231 Eigenvalues --- 0.01238 0.01256 0.01269 0.01276 0.01287 Eigenvalues --- 0.01301 0.01309 0.01316 0.01328 0.01335 Eigenvalues --- 0.01349 0.01364 0.01374 0.01388 0.01401 Eigenvalues --- 0.01444 0.01457 0.01459 0.01464 0.01467 Eigenvalues --- 0.01468 0.01474 0.01480 0.01488 0.01578 Eigenvalues --- 0.01625 0.01652 0.01682 0.01751 0.01757 Eigenvalues --- 0.01781 0.01813 0.01858 0.01884 0.01899 Eigenvalues --- 0.01907 0.01926 0.01937 0.01945 0.01975 Eigenvalues --- 0.02027 0.02028 0.02028 0.02030 0.02031 Eigenvalues --- 0.02031 0.02032 0.02034 0.02035 0.02035 Eigenvalues --- 0.02036 0.02040 0.02048 0.02048 0.02050 Eigenvalues --- 0.02053 0.02055 0.02057 0.02059 0.02061 Eigenvalues --- 0.02063 0.02063 0.02073 0.02077 0.02103 Eigenvalues --- 0.02230 0.02741 0.03169 0.03566 0.03881 Eigenvalues --- 0.04568 0.05046 0.05641 0.05996 0.06265 Eigenvalues --- 0.06853 0.06871 0.06923 0.06951 0.06968 Eigenvalues --- 0.06981 0.07000 0.07030 0.07038 0.07051 Eigenvalues --- 0.07053 0.07064 0.07067 0.07068 0.07068 Eigenvalues --- 0.07068 0.07073 0.07076 0.07078 0.07085 Eigenvalues --- 0.07090 0.07097 0.07111 0.07115 0.07122 Eigenvalues --- 0.07125 0.07132 0.07134 0.07138 0.07149 Eigenvalues --- 0.07149 0.07149 0.07153 0.07156 0.07162 Eigenvalues --- 0.07166 0.07179 0.07184 0.07185 0.07186 Eigenvalues --- 0.07206 0.07212 0.07216 0.07245 0.07261 Eigenvalues --- 0.07275 0.07316 0.07379 0.07457 0.07862 Eigenvalues --- 0.08363 0.08964 0.09659 0.10348 0.11033 Eigenvalues --- 0.11308 0.12156 0.13188 0.14665 0.15201 Eigenvalues --- 0.15435 0.15620 0.15725 0.15924 0.15941 Eigenvalues --- 0.15972 0.15989 0.15991 0.15993 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 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 0.16020 Eigenvalues --- 0.16024 0.16027 0.16033 0.16037 0.16088 Eigenvalues --- 0.16116 0.16282 0.16348 0.16514 0.17494 Eigenvalues --- 0.18914 0.20571 0.20819 0.21046 0.21207 Eigenvalues --- 0.21256 0.21586 0.21764 0.22010 0.22361 Eigenvalues --- 0.22570 0.23303 0.23420 0.23425 0.23430 Eigenvalues --- 0.23444 0.23453 0.23462 0.23462 0.23466 Eigenvalues --- 0.23470 0.23475 0.23480 0.23483 0.23486 Eigenvalues --- 0.23491 0.23612 0.23833 0.24047 0.24334 Eigenvalues --- 0.24412 0.24698 0.24891 0.24955 0.24962 Eigenvalues --- 0.24970 0.24977 0.24979 0.24979 0.24983 Eigenvalues --- 0.24984 0.24987 0.24988 0.24989 0.24991 Eigenvalues --- 0.24992 0.24993 0.24994 0.24995 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.24999 0.25061 0.25729 0.26601 Eigenvalues --- 0.27730 0.29939 0.30187 0.30498 0.30555 Eigenvalues --- 0.30581 0.30611 0.30658 0.30762 0.30794 Eigenvalues --- 0.30808 0.30914 0.30921 0.30927 0.30936 Eigenvalues --- 0.30941 0.30944 0.30970 0.30983 0.31020 Eigenvalues --- 0.31071 0.31103 0.31227 0.31386 0.31669 Eigenvalues --- 0.31878 0.32552 0.32896 0.33283 0.33299 Eigenvalues --- 0.33314 0.33334 0.33341 0.33353 0.33388 Eigenvalues --- 0.33412 0.33438 0.33482 0.33508 0.33510 Eigenvalues --- 0.33516 0.33527 0.33564 0.33574 0.33582 Eigenvalues --- 0.33585 0.33588 0.33606 0.33615 0.33622 Eigenvalues --- 0.33628 0.33629 0.33636 0.33652 0.33653 Eigenvalues --- 0.33654 0.33656 0.33673 0.33676 0.33699 Eigenvalues --- 0.33703 0.33711 0.33713 0.33715 0.33719 Eigenvalues --- 0.33728 0.33734 0.33736 0.33741 0.33742 Eigenvalues --- 0.33744 0.33747 0.33750 0.33755 0.33761 Eigenvalues --- 0.33769 0.33775 0.33777 0.33782 0.33791 Eigenvalues --- 0.33803 0.33813 0.33819 0.33828 0.33863 Eigenvalues --- 0.33885 0.33924 0.33942 0.33950 0.33978 Eigenvalues --- 0.34008 0.34019 0.34141 0.34232 0.34331 Eigenvalues --- 0.34407 0.34444 0.34451 0.34454 0.34464 Eigenvalues --- 0.34466 0.34470 0.34473 0.34473 0.34478 Eigenvalues --- 0.34482 0.34512 0.34525 0.34533 0.34537 Eigenvalues --- 0.34542 0.34590 0.34878 0.35474 0.35795 Eigenvalues --- 0.37739 0.37843 0.38339 0.38763 0.38936 Eigenvalues --- 0.39223 0.39290 0.39373 0.39624 0.39709 Eigenvalues --- 0.39756 0.39796 0.40058 0.40488 0.40795 Eigenvalues --- 0.42165 0.42306 0.42369 0.42432 0.42528 Eigenvalues --- 0.42555 0.42858 0.43126 0.43585 0.44041 Eigenvalues --- 0.44107 0.44150 0.44170 0.44256 0.44389 Eigenvalues --- 0.44478 0.44532 0.44568 0.44607 0.44639 Eigenvalues --- 0.44663 0.44690 0.44706 0.44752 0.45152 Eigenvalues --- 0.45210 0.45313 0.45344 0.45386 0.45407 Eigenvalues --- 0.45480 0.45495 0.45763 0.47609 0.51931 Eigenvalues --- 0.52726 0.58261 0.69224 0.87361 0.88989 Eigenvalues --- 0.98659 1.11404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.09770823D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.63D-05 SmlDif= 1.00D-05 RMS Error= 0.1751402729D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.37901 0.27846 0.06568 0.22961 0.04724 Iteration 1 RMS(Cart)= 0.01848952 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ITry= 1 IFail=0 DXMaxC= 8.28D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60364 -0.00026 0.00115 -0.00135 -0.00020 4.60343 R2 3.52423 0.00004 0.00055 -0.00040 0.00015 3.52438 R3 3.53164 0.00014 0.00006 0.00047 0.00052 3.53216 R4 4.31684 0.00037 0.00144 -0.00028 0.00116 4.31800 R5 4.30619 -0.00013 0.00061 -0.00039 0.00022 4.30641 R6 3.52188 -0.00007 0.00004 0.00016 0.00021 3.52208 R7 3.51666 -0.00011 0.00017 -0.00007 0.00010 3.51677 R8 4.73793 0.00004 0.00248 -0.00127 0.00121 4.73913 R9 2.68575 -0.00006 -0.00002 -0.00010 -0.00012 2.68563 R10 2.67801 0.00001 0.00025 -0.00039 -0.00014 2.67786 R11 2.65059 -0.00002 0.00013 -0.00020 -0.00007 2.65052 R12 2.85697 0.00003 0.00001 -0.00009 -0.00008 2.85689 R13 2.06056 -0.00006 -0.00004 -0.00003 -0.00007 2.06049 R14 2.63601 -0.00008 0.00000 -0.00008 -0.00008 2.63593 R15 2.64082 -0.00015 -0.00003 -0.00012 -0.00015 2.64067 R16 2.85557 -0.00001 0.00008 -0.00016 -0.00008 2.85548 R17 2.06042 -0.00005 -0.00004 -0.00002 -0.00006 2.06036 R18 2.64261 -0.00009 0.00008 -0.00020 -0.00012 2.64250 R19 2.83962 0.00013 0.00024 -0.00028 -0.00004 2.83958 R20 2.07305 -0.00009 -0.00014 0.00008 -0.00006 2.07299 R21 2.06935 -0.00005 -0.00011 0.00012 0.00001 2.06936 R22 2.06617 -0.00001 -0.00004 0.00010 0.00006 2.06624 R23 2.08021 -0.00004 -0.00008 0.00009 0.00001 2.08022 R24 2.07384 -0.00004 -0.00007 0.00007 0.00000 2.07384 R25 2.07484 -0.00004 -0.00008 0.00008 0.00000 2.07484 R26 2.06398 -0.00005 -0.00009 0.00007 -0.00002 2.06395 R27 2.07014 -0.00004 -0.00007 0.00009 0.00001 2.07015 R28 2.07544 0.00000 -0.00013 0.00016 0.00003 2.07547 R29 2.66589 0.00006 0.00017 -0.00012 0.00005 2.66595 R30 2.69339 -0.00012 -0.00006 -0.00002 -0.00008 2.69331 R31 2.65311 -0.00007 0.00000 -0.00010 -0.00010 2.65301 R32 2.84928 -0.00002 0.00015 -0.00023 -0.00009 2.84919 R33 2.06150 -0.00004 -0.00002 -0.00003 -0.00005 2.06145 R34 2.63232 -0.00013 0.00007 -0.00022 -0.00015 2.63217 R35 2.64749 -0.00014 -0.00004 -0.00013 -0.00018 2.64731 R36 2.85630 -0.00001 0.00009 -0.00017 -0.00008 2.85622 R37 2.06132 -0.00005 -0.00002 -0.00003 -0.00006 2.06126 R38 2.64007 -0.00005 0.00016 -0.00025 -0.00010 2.63997 R39 2.86058 0.00003 0.00018 -0.00023 -0.00006 2.86052 R40 2.06105 -0.00011 -0.00010 0.00005 -0.00006 2.06100 R41 2.07229 -0.00003 -0.00009 0.00011 0.00002 2.07231 R42 2.07440 -0.00010 -0.00013 0.00005 -0.00007 2.07432 R43 2.07858 -0.00005 -0.00008 0.00008 0.00000 2.07859 R44 2.07730 -0.00004 -0.00010 0.00011 0.00001 2.07731 R45 2.07303 -0.00005 -0.00008 0.00007 0.00000 2.07303 R46 2.07414 -0.00008 -0.00012 0.00007 -0.00005 2.07408 R47 2.07215 -0.00005 -0.00011 0.00012 0.00001 2.07216 R48 2.07976 -0.00004 -0.00008 0.00007 -0.00001 2.07975 R49 2.66706 -0.00006 0.00008 -0.00013 -0.00005 2.66701 R50 2.69497 -0.00006 0.00008 -0.00026 -0.00018 2.69479 R51 2.65151 -0.00009 0.00004 -0.00015 -0.00011 2.65140 R52 2.84677 0.00003 0.00003 -0.00012 -0.00009 2.84669 R53 2.06264 -0.00005 -0.00002 -0.00004 -0.00006 2.06258 R54 2.63392 -0.00009 0.00001 -0.00012 -0.00011 2.63381 R55 2.64652 -0.00009 -0.00001 -0.00012 -0.00013 2.64639 R56 2.85680 -0.00002 0.00008 -0.00018 -0.00010 2.85670 R57 2.06192 -0.00005 -0.00002 -0.00003 -0.00005 2.06187 R58 2.64205 -0.00007 0.00006 -0.00017 -0.00011 2.64194 R59 2.86293 0.00003 0.00024 -0.00034 -0.00010 2.86283 R60 2.07610 -0.00004 -0.00011 0.00013 0.00002 2.07612 R61 2.07581 -0.00005 -0.00011 0.00009 -0.00002 2.07579 R62 2.06348 -0.00003 -0.00014 0.00016 0.00002 2.06350 R63 2.08032 -0.00005 -0.00009 0.00010 0.00001 2.08032 R64 2.07606 -0.00004 -0.00009 0.00010 0.00001 2.07607 R65 2.07393 -0.00005 -0.00009 0.00009 0.00000 2.07392 R66 2.07581 -0.00007 -0.00012 0.00012 -0.00001 2.07580 R67 2.07322 -0.00005 -0.00007 0.00007 0.00000 2.07321 R68 2.07737 -0.00006 -0.00010 0.00009 -0.00001 2.07736 R69 2.69021 0.00003 0.00012 -0.00014 -0.00002 2.69019 R70 2.68639 -0.00021 -0.00005 -0.00016 -0.00021 2.68618 R71 2.64726 -0.00005 0.00013 -0.00023 -0.00011 2.64715 R72 2.86274 0.00004 0.00025 -0.00030 -0.00005 2.86269 R73 2.06146 -0.00005 -0.00004 -0.00002 -0.00005 2.06141 R74 2.64014 -0.00011 0.00002 -0.00016 -0.00015 2.63999 R75 2.64003 -0.00010 0.00000 -0.00010 -0.00011 2.63992 R76 2.85668 -0.00003 0.00006 -0.00016 -0.00010 2.85658 R77 2.06176 -0.00004 -0.00003 -0.00002 -0.00006 2.06171 R78 2.64713 -0.00005 0.00003 -0.00010 -0.00008 2.64705 R79 2.85359 0.00009 0.00016 -0.00023 -0.00007 2.85352 R80 2.07616 -0.00006 -0.00016 0.00016 0.00000 2.07616 R81 2.07444 -0.00004 -0.00008 0.00009 0.00001 2.07445 R82 2.07536 -0.00006 -0.00007 0.00005 -0.00002 2.07534 R83 2.07485 -0.00005 -0.00009 0.00009 0.00000 2.07485 R84 2.08124 -0.00005 -0.00009 0.00009 0.00000 2.08124 R85 2.07485 -0.00004 -0.00009 0.00010 0.00001 2.07486 R86 2.07326 -0.00009 -0.00019 0.00012 -0.00007 2.07318 R87 2.06936 0.00002 -0.00005 0.00012 0.00007 2.06943 R88 2.06716 0.00002 -0.00001 0.00006 0.00005 2.06721 R89 2.07446 -0.00005 -0.00008 0.00008 0.00000 2.07446 R90 2.85651 -0.00002 0.00009 -0.00020 -0.00011 2.85641 R91 2.08069 -0.00005 -0.00009 0.00009 0.00001 2.08069 R92 2.07537 -0.00004 -0.00009 0.00009 0.00001 2.07538 R93 2.63582 -0.00013 0.00002 -0.00015 -0.00012 2.63570 R94 2.64011 -0.00012 -0.00008 -0.00004 -0.00012 2.63999 R95 2.65254 -0.00006 0.00006 -0.00016 -0.00010 2.65244 R96 2.06162 -0.00006 -0.00004 -0.00002 -0.00006 2.06156 R97 2.06150 -0.00005 -0.00003 -0.00003 -0.00006 2.06144 R98 2.64333 -0.00005 0.00015 -0.00027 -0.00011 2.64322 R99 2.68723 -0.00026 0.00003 -0.00022 -0.00019 2.68704 R100 2.85764 -0.00001 0.00011 -0.00020 -0.00009 2.85755 R101 2.69934 0.00026 0.00024 -0.00018 0.00006 2.69940 R102 2.86423 0.00003 0.00025 -0.00036 -0.00010 2.86412 R103 3.50892 0.00005 0.00043 -0.00029 0.00014 3.50906 R104 2.07614 -0.00005 -0.00017 0.00018 0.00001 2.07616 R105 2.07415 -0.00007 -0.00012 0.00010 -0.00002 2.07413 R106 2.06905 0.00000 0.00007 -0.00004 0.00003 2.06908 R107 2.07521 -0.00015 -0.00017 0.00008 -0.00009 2.07512 R108 2.07328 -0.00004 -0.00007 0.00009 0.00001 2.07329 R109 2.07781 -0.00005 -0.00010 0.00012 0.00002 2.07782 R110 4.33510 0.00007 0.00049 -0.00048 0.00002 4.33512 R111 3.50446 0.00001 0.00020 0.00005 0.00025 3.50471 R112 4.37069 0.00004 0.00232 -0.00201 0.00031 4.37100 R113 2.69087 0.00006 0.00018 -0.00021 -0.00004 2.69083 R114 2.68325 -0.00003 0.00007 -0.00017 -0.00010 2.68314 R115 3.50587 0.00009 0.00025 0.00025 0.00050 3.50637 R116 3.55356 -0.00014 -0.00006 0.00020 0.00014 3.55369 R117 2.64144 -0.00009 0.00010 -0.00022 -0.00012 2.64133 R118 2.85230 0.00008 0.00019 -0.00021 -0.00003 2.85227 R119 2.65139 -0.00007 0.00006 -0.00016 -0.00009 2.65130 R120 2.85137 0.00007 0.00015 -0.00025 -0.00009 2.85128 R121 2.69388 0.00000 0.00015 -0.00013 0.00002 2.69390 R122 2.68581 0.00001 0.00001 0.00014 0.00015 2.68596 R123 2.68726 -0.00018 0.00008 -0.00025 -0.00017 2.68709 R124 2.69436 -0.00016 -0.00014 0.00013 -0.00001 2.69435 R125 2.06165 -0.00005 -0.00003 -0.00003 -0.00006 2.06159 R126 2.64344 -0.00013 -0.00005 -0.00010 -0.00015 2.64329 R127 2.06963 -0.00003 -0.00015 0.00020 0.00005 2.06967 R128 2.07306 -0.00004 -0.00008 0.00009 0.00002 2.07308 R129 2.07344 -0.00004 -0.00008 0.00007 0.00000 2.07343 R130 2.63674 -0.00010 0.00000 -0.00011 -0.00011 2.63663 R131 2.06142 -0.00006 -0.00003 -0.00004 -0.00007 2.06135 R132 2.07327 -0.00016 -0.00019 0.00008 -0.00011 2.07316 R133 2.07264 -0.00004 -0.00010 0.00010 0.00000 2.07264 R134 2.06534 0.00005 -0.00002 0.00006 0.00005 2.06538 R135 2.64144 -0.00002 0.00015 -0.00025 -0.00010 2.64134 R136 2.85850 0.00012 0.00030 -0.00032 -0.00002 2.85848 R137 2.65182 -0.00001 0.00008 -0.00015 -0.00007 2.65175 R138 2.85852 -0.00001 0.00019 -0.00033 -0.00014 2.85837 R139 2.65190 0.00000 0.00015 -0.00026 -0.00011 2.65179 R140 2.85152 0.00012 0.00023 -0.00025 -0.00002 2.85150 R141 2.64511 -0.00001 0.00012 -0.00018 -0.00007 2.64505 R142 2.85302 0.00013 0.00018 -0.00018 0.00000 2.85302 R143 2.85642 -0.00002 0.00009 -0.00019 -0.00010 2.85632 R144 2.05951 -0.00005 -0.00002 -0.00004 -0.00006 2.05945 R145 2.63662 -0.00015 0.00001 -0.00021 -0.00019 2.63643 R146 2.07313 -0.00008 -0.00023 0.00016 -0.00007 2.07305 R147 2.06926 -0.00007 -0.00010 0.00009 -0.00001 2.06925 R148 2.07319 -0.00006 0.00002 0.00001 0.00003 2.07322 R149 2.63529 -0.00012 -0.00001 -0.00015 -0.00016 2.63513 R150 2.06061 -0.00006 -0.00002 -0.00004 -0.00007 2.06055 R151 2.07042 -0.00007 -0.00016 0.00016 0.00000 2.07042 R152 2.07353 -0.00007 -0.00012 0.00010 -0.00002 2.07351 R153 2.06717 0.00011 0.00004 0.00013 0.00017 2.06735 R154 2.06030 -0.00006 -0.00004 -0.00002 -0.00007 2.06023 R155 2.63460 -0.00008 0.00003 -0.00016 -0.00013 2.63447 R156 2.06460 0.00003 0.00002 0.00005 0.00007 2.06466 R157 2.07290 -0.00006 -0.00010 0.00010 0.00000 2.07289 R158 2.07201 -0.00003 -0.00018 0.00024 0.00006 2.07207 R159 2.63580 -0.00006 -0.00001 -0.00009 -0.00010 2.63570 R160 2.06051 -0.00006 -0.00003 -0.00003 -0.00007 2.06044 R161 2.07030 -0.00015 -0.00024 0.00010 -0.00014 2.07016 R162 2.07229 -0.00005 -0.00011 0.00014 0.00002 2.07231 R163 2.07273 0.00008 0.00012 -0.00003 0.00010 2.07283 R164 2.07730 -0.00004 -0.00009 0.00010 0.00001 2.07731 R165 2.07943 -0.00005 -0.00009 0.00009 0.00000 2.07943 R166 2.07342 -0.00004 -0.00008 0.00008 0.00000 2.07342 R167 2.85348 0.00000 0.00009 -0.00017 -0.00007 2.85341 R168 2.85478 -0.00002 0.00008 -0.00017 -0.00009 2.85468 R169 2.08110 -0.00006 -0.00009 0.00009 -0.00001 2.08109 R170 2.07484 -0.00004 -0.00008 0.00008 0.00000 2.07485 R171 2.07372 -0.00004 -0.00008 0.00008 0.00000 2.07372 R172 2.08013 -0.00005 -0.00009 0.00010 0.00000 2.08013 R173 2.07527 -0.00005 -0.00008 0.00008 0.00000 2.07527 R174 2.07357 -0.00004 -0.00008 0.00008 0.00000 2.07357 A1 2.39311 0.00003 0.00032 0.00014 0.00046 2.39357 A2 1.65094 -0.00013 -0.00043 0.00021 -0.00022 1.65072 A3 1.56583 0.00004 0.00022 -0.00060 -0.00039 1.56544 A4 1.80014 0.00002 0.00086 -0.00117 -0.00032 1.79982 A5 1.77417 -0.00007 -0.00110 0.00112 0.00002 1.77419 A6 2.40764 0.00018 0.00030 0.00051 0.00081 2.40845 A7 2.47236 -0.00044 -0.00016 -0.00078 -0.00093 2.47143 A8 1.69602 0.00026 -0.00112 0.00134 0.00023 1.69625 A9 1.83974 -0.00006 0.00023 -0.00095 -0.00072 1.83902 A10 2.01064 -0.00014 -0.00060 -0.00058 -0.00118 2.00946 A11 1.42385 0.00003 -0.00059 -0.00049 -0.00107 1.42278 A12 2.12586 -0.00018 -0.00045 0.00024 -0.00021 2.12565 A13 2.08031 0.00000 0.00021 -0.00039 -0.00018 2.08013 A14 2.11961 -0.00003 -0.00014 0.00027 0.00014 2.11975 A15 2.08152 0.00003 0.00002 0.00005 0.00006 2.08159 A16 2.07282 -0.00008 -0.00012 0.00004 -0.00007 2.07275 A17 2.17012 0.00002 -0.00016 0.00009 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-0.00179 2.05011 D285 0.06089 0.00003 0.00010 -0.00210 -0.00201 0.05888 D286 -3.07844 -0.00005 -0.00148 -0.00143 -0.00291 -3.08136 D287 -1.80035 0.00002 0.00032 -0.00093 -0.00061 -1.80096 D288 1.34351 -0.00006 -0.00127 -0.00025 -0.00152 1.34199 D289 2.16939 -0.00006 0.00059 -0.00288 -0.00229 2.16710 D290 -0.96994 -0.00014 -0.00100 -0.00220 -0.00320 -0.97314 D291 -3.13531 -0.00002 -0.00053 0.00026 -0.00027 -3.13558 D292 0.00788 -0.00003 -0.00069 0.00019 -0.00050 0.00738 D293 -0.00983 0.00000 0.00017 -0.00039 -0.00021 -0.01005 D294 3.13336 -0.00001 0.00002 -0.00046 -0.00044 3.13292 D295 1.16108 0.00001 0.00028 -0.00088 -0.00060 1.16048 D296 -3.03123 0.00001 0.00018 -0.00076 -0.00059 -3.03181 D297 -0.91188 -0.00002 0.00013 -0.00085 -0.00072 -0.91261 D298 -1.96398 -0.00001 -0.00044 -0.00021 -0.00066 -1.96463 D299 0.12690 -0.00001 -0.00055 -0.00010 -0.00064 0.12625 D300 2.24624 -0.00003 -0.00059 -0.00019 -0.00078 2.24546 D301 -0.00220 -0.00003 -0.00028 0.00004 -0.00024 -0.00244 D302 3.13066 0.00000 0.00017 -0.00018 -0.00001 3.13065 D303 -3.13387 -0.00003 -0.00072 0.00079 0.00007 -3.13380 D304 -0.00101 0.00000 -0.00027 0.00057 0.00030 -0.00071 D305 1.30979 0.00004 0.00221 -0.00280 -0.00059 1.30920 D306 -2.86918 0.00002 0.00206 -0.00258 -0.00052 -2.86969 D307 -0.77574 0.00005 0.00237 -0.00305 -0.00068 -0.77642 D308 -1.84217 0.00004 0.00267 -0.00359 -0.00092 -1.84308 D309 0.26205 0.00001 0.00252 -0.00337 -0.00084 0.26121 D310 2.35549 0.00005 0.00283 -0.00384 -0.00101 2.35448 D311 3.12336 0.00000 -0.00002 -0.00102 -0.00103 3.12233 D312 -0.02577 0.00005 0.00064 -0.00118 -0.00054 -0.02631 D313 -0.00806 0.00007 0.00134 -0.00066 0.00069 -0.00737 D314 3.12600 0.00012 0.00200 -0.00082 0.00118 3.12718 D315 3.12822 0.00003 0.00046 0.00109 0.00155 3.12977 D316 -0.04039 0.00000 -0.00007 0.00027 0.00020 -0.04019 D317 -0.02447 -0.00005 -0.00102 0.00068 -0.00034 -0.02481 D318 3.09011 -0.00009 -0.00155 -0.00014 -0.00169 3.08842 D319 3.11759 -0.00006 -0.00205 0.00120 -0.00084 3.11675 D320 -0.06050 -0.00005 -0.00243 0.00120 -0.00123 -0.06173 D321 -0.02627 0.00002 -0.00046 0.00053 0.00007 -0.02620 D322 3.07883 0.00003 -0.00084 0.00052 -0.00032 3.07851 D323 3.13390 0.00006 0.00148 -0.00042 0.00106 3.13496 D324 -0.05815 0.00004 0.00119 -0.00009 0.00110 -0.05705 D325 -0.00555 -0.00001 -0.00003 0.00022 0.00019 -0.00535 D326 3.08559 -0.00003 -0.00031 0.00055 0.00023 3.08583 D327 0.00904 0.00002 0.00040 -0.00014 0.00025 0.00930 D328 -3.12567 0.00001 0.00028 0.00000 0.00027 -3.12539 D329 -3.13094 0.00001 0.00024 -0.00021 0.00002 -3.13092 D330 0.01754 0.00000 0.00012 -0.00007 0.00004 0.01758 D331 -0.01194 0.00001 0.00009 0.00003 0.00012 -0.01182 D332 3.12272 0.00002 0.00022 -0.00012 0.00010 3.12282 D333 3.13843 -0.00002 -0.00035 0.00025 -0.00011 3.13833 D334 -0.01009 -0.00001 -0.00023 0.00010 -0.00013 -0.01021 D335 3.13916 0.00001 0.00002 0.00026 0.00028 3.13944 D336 0.03569 -0.00004 -0.00078 0.00033 -0.00044 0.03525 D337 0.00459 -0.00004 -0.00059 0.00041 -0.00018 0.00442 D338 -3.09887 -0.00009 -0.00139 0.00048 -0.00090 -3.09978 D339 1.19745 -0.00003 -0.00346 0.00285 -0.00061 1.19684 D340 -2.97360 -0.00004 -0.00386 0.00329 -0.00057 -2.97417 D341 -0.90484 -0.00003 -0.00384 0.00320 -0.00064 -0.90549 D342 -1.95151 0.00003 -0.00282 0.00269 -0.00013 -1.95164 D343 0.16063 0.00002 -0.00322 0.00313 -0.00009 0.16054 D344 2.22938 0.00003 -0.00320 0.00304 -0.00016 2.22922 D345 0.03218 0.00001 0.00012 -0.00040 -0.00028 0.03190 D346 -3.13315 0.00000 0.00002 -0.00038 -0.00036 -3.13351 D347 -3.08465 0.00004 0.00062 0.00033 0.00095 -3.08371 D348 0.03320 0.00003 0.00051 0.00035 0.00086 0.03406 D349 1.27642 0.00002 0.00177 -0.00211 -0.00035 1.27608 D350 -2.91460 0.00001 0.00164 -0.00211 -0.00047 -2.91507 D351 -0.82184 0.00003 0.00197 -0.00254 -0.00057 -0.82241 D352 -1.89159 -0.00001 0.00125 -0.00291 -0.00166 -1.89325 D353 0.20057 -0.00002 0.00112 -0.00290 -0.00179 0.19878 D354 2.29333 -0.00001 0.00145 -0.00333 -0.00189 2.29145 D355 -3.13006 -0.00001 0.00001 -0.00036 -0.00035 -3.13041 D356 0.03396 -0.00002 0.00043 -0.00074 -0.00031 0.03365 D357 0.04507 -0.00001 0.00038 -0.00036 0.00002 0.04509 D358 -3.07409 -0.00001 0.00079 -0.00074 0.00006 -3.07403 D359 0.99959 -0.00002 0.00310 -0.00277 0.00033 0.99992 D360 3.09539 0.00000 0.00317 -0.00282 0.00035 3.09574 D361 -1.09265 0.00000 0.00307 -0.00270 0.00038 -1.09227 D362 -2.17749 -0.00002 0.00272 -0.00277 -0.00005 -2.17754 D363 -0.08169 0.00000 0.00279 -0.00282 -0.00002 -0.08172 D364 2.01346 0.00000 0.00269 -0.00269 0.00000 2.01345 D365 0.03255 0.00000 0.00059 -0.00083 -0.00024 0.03230 D366 -3.14134 0.00000 0.00015 -0.00016 -0.00001 -3.14136 D367 -3.06216 0.00003 0.00088 -0.00117 -0.00029 -3.06245 D368 0.04713 0.00002 0.00044 -0.00050 -0.00006 0.04707 D369 1.21776 0.00003 -0.00193 0.00283 0.00090 1.21867 D370 -2.96101 0.00002 -0.00173 0.00243 0.00070 -2.96031 D371 -0.88988 0.00007 -0.00147 0.00227 0.00080 -0.88909 D372 -1.97289 0.00000 -0.00223 0.00316 0.00094 -1.97195 D373 0.13152 -0.00001 -0.00203 0.00276 0.00073 0.13225 D374 2.20264 0.00005 -0.00177 0.00260 0.00084 2.20348 D375 -0.90044 0.00000 0.00101 -0.00133 -0.00032 -0.90076 D376 1.17765 0.00000 0.00098 -0.00129 -0.00031 1.17733 D377 -3.00755 0.00000 0.00094 -0.00127 -0.00033 -3.00788 D378 2.24830 -0.00001 0.00089 -0.00119 -0.00030 2.24800 D379 -1.95679 -0.00001 0.00085 -0.00115 -0.00029 -1.95709 D380 0.14119 -0.00001 0.00082 -0.00112 -0.00031 0.14089 D381 -0.02873 -0.00001 -0.00013 -0.00003 -0.00016 -0.02889 D382 3.07641 0.00002 0.00080 -0.00055 0.00026 3.07667 D383 -3.13182 -0.00006 -0.00094 0.00005 -0.00089 -3.13271 D384 -0.02667 -0.00003 0.00000 -0.00047 -0.00047 -0.02714 D385 -0.00593 0.00002 0.00046 0.00007 0.00053 -0.00540 D386 -3.11092 -0.00001 -0.00047 0.00059 0.00011 -3.11081 D387 -3.12361 0.00003 0.00056 0.00005 0.00061 -3.12299 D388 0.05459 0.00000 -0.00038 0.00057 0.00019 0.05478 D389 -0.00808 0.00000 0.00010 0.00017 0.00027 -0.00782 D390 -3.12638 0.00000 -0.00018 0.00038 0.00019 -3.12619 D391 -3.12707 0.00000 0.00051 -0.00021 0.00030 -3.12676 D392 0.03782 0.00000 0.00023 0.00000 0.00023 0.03805 D393 -0.02573 0.00000 -0.00062 0.00063 0.00001 -0.02571 D394 3.09265 0.00000 -0.00034 0.00042 0.00009 3.09274 D395 -3.13470 0.00001 -0.00018 -0.00003 -0.00022 -3.13492 D396 -0.01632 0.00001 0.00010 -0.00024 -0.00015 -0.01647 D397 -1.43616 -0.00002 0.00019 -0.00058 -0.00039 -1.43654 D398 0.64319 -0.00002 0.00016 -0.00058 -0.00042 0.64277 D399 2.76104 -0.00002 0.00020 -0.00057 -0.00037 2.76068 D400 1.66762 0.00002 0.00115 -0.00111 0.00004 1.66766 D401 -2.53622 0.00001 0.00112 -0.00112 0.00001 -2.53621 D402 -0.41837 0.00002 0.00117 -0.00110 0.00007 -0.41830 D403 1.73837 0.00000 0.00098 -0.00116 -0.00017 1.73820 D404 -2.46538 -0.00001 0.00092 -0.00110 -0.00018 -2.46555 D405 -0.35183 0.00000 0.00098 -0.00110 -0.00012 -0.35195 D406 -1.37905 0.00000 0.00069 -0.00094 -0.00025 -1.37930 D407 0.70039 -0.00001 0.00063 -0.00088 -0.00025 0.70014 D408 2.81394 0.00000 0.00068 -0.00088 -0.00020 2.81374 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.082806 0.001800 NO RMS Displacement 0.018491 0.001200 NO Predicted change in Energy=-1.367977D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 02:04:04 2016, MaxMem= 2147483648 cpu: 67.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.65D-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 15 0 -0.512839 0.135288 1.699015 2 15 0 3.395607 0.741392 1.252070 3 14 0 1.679395 -0.751521 1.114264 4 6 0 -1.196723 1.683156 2.483055 5 6 0 -2.516299 1.667908 3.010519 6 6 0 -3.048928 2.856621 3.530652 7 1 0 -4.066458 2.836776 3.921978 8 6 0 -2.336889 4.055926 3.549114 9 6 0 -1.039968 4.048401 3.028902 10 1 0 -0.456333 4.969333 3.028787 11 6 0 -0.459308 2.893162 2.496328 12 6 0 -3.409968 0.448812 3.037001 13 1 0 -3.130562 -0.234932 3.848040 14 1 0 -4.452281 0.751924 3.181440 15 1 0 -3.359935 -0.116025 2.102126 16 6 0 -2.958765 5.327884 4.077023 17 1 0 -3.384720 5.923923 3.255395 18 1 0 -3.769369 5.109533 4.783841 19 1 0 -2.211860 5.953743 4.582933 20 6 0 0.939798 2.980807 1.955271 21 1 0 0.990788 2.563447 0.947250 22 1 0 1.289009 4.018485 1.918626 23 1 0 1.638185 2.406402 2.578615 24 6 0 -0.870401 -1.181212 2.976773 25 6 0 -1.694862 -2.303771 2.752356 26 6 0 -1.823311 -3.269678 3.763045 27 1 0 -2.460038 -4.135285 3.575148 28 6 0 -1.167189 -3.158872 4.986706 29 6 0 -0.352546 -2.037900 5.192349 30 1 0 0.177757 -1.929615 6.139364 31 6 0 -0.182457 -1.051127 4.218188 32 6 0 -2.485373 -2.531956 1.488920 33 1 0 -2.123282 -1.934221 0.651614 34 1 0 -2.442569 -3.587753 1.195595 35 1 0 -3.541195 -2.272290 1.639666 36 6 0 -1.309025 -4.216128 6.057482 37 1 0 -0.348038 -4.717903 6.243476 38 1 0 -1.632051 -3.772453 7.009948 39 1 0 -2.041318 -4.979216 5.766189 40 6 0 0.738228 0.108301 4.533503 41 1 0 0.194266 1.061355 4.554151 42 1 0 1.214557 -0.040995 5.509835 43 1 0 1.535695 0.209236 3.781783 44 6 0 3.925199 2.419073 0.636691 45 6 0 3.309265 3.166746 -0.389679 46 6 0 3.764389 4.463137 -0.673955 47 1 0 3.275135 5.024030 -1.472292 48 6 0 4.830152 5.043701 0.011352 49 6 0 5.451786 4.283433 1.009706 50 1 0 6.296127 4.708000 1.554974 51 6 0 5.020472 2.996345 1.344269 52 6 0 2.207289 2.628123 -1.264197 53 1 0 1.345542 3.309564 -1.269311 54 1 0 2.558697 2.529865 -2.300284 55 1 0 1.857192 1.645936 -0.939984 56 6 0 5.292844 6.450011 -0.294345 57 1 0 4.928833 7.158506 0.465537 58 1 0 6.389540 6.514575 -0.299803 59 1 0 4.920231 6.786574 -1.270221 60 6 0 5.755689 2.265608 2.449051 61 1 0 6.232889 1.348455 2.077911 62 1 0 6.530086 2.910273 2.883030 63 1 0 5.063787 1.957886 3.245936 64 6 0 4.757333 -0.421888 0.746323 65 6 0 5.192464 -1.393855 1.691065 66 6 0 6.181752 -2.315808 1.325568 67 1 0 6.498899 -3.058800 2.058600 68 6 0 6.782413 -2.302441 0.064336 69 6 0 6.379632 -1.313360 -0.836247 70 1 0 6.846746 -1.268803 -1.821192 71 6 0 5.383276 -0.377898 -0.529147 72 6 0 4.641353 -1.471381 3.100000 73 1 0 3.604204 -1.833788 3.105504 74 1 0 5.251718 -2.149358 3.710627 75 1 0 4.627272 -0.478114 3.568311 76 6 0 7.817919 -3.334437 -0.320058 77 1 0 8.379322 -3.680214 0.557885 78 1 0 7.342808 -4.217746 -0.775030 79 1 0 8.529769 -2.930193 -1.051759 80 6 0 5.029829 0.637519 -1.589412 81 1 0 5.398266 1.636054 -1.323388 82 1 0 5.468425 0.346905 -2.549836 83 1 0 3.946529 0.712861 -1.721503 84 1 0 -5.165519 6.360850 -3.401575 85 6 0 -5.281885 5.474781 -4.039076 86 6 0 -4.716337 4.243193 -3.369660 87 1 0 -4.765036 5.679622 -4.989460 88 1 0 -6.348501 5.347680 -4.267794 89 6 0 -3.734349 4.339644 -2.383899 90 6 0 -5.147121 2.963260 -3.727241 91 6 0 -3.176001 3.217124 -1.752768 92 1 0 -3.397459 5.329032 -2.071259 93 1 0 -5.921189 2.853922 -4.488063 94 6 0 -4.612266 1.808148 -3.147500 95 6 0 -3.606719 1.918184 -2.138901 96 6 0 -2.162754 3.502163 -0.667093 97 6 0 -5.151747 0.474833 -3.625369 98 15 0 -2.979548 0.279201 -1.531837 99 1 0 -1.134066 3.327914 -1.011302 100 1 0 -2.238410 4.548666 -0.344923 101 1 0 -2.300650 2.872173 0.217737 102 1 0 -5.704077 -0.045712 -2.831770 103 1 0 -5.825705 0.620356 -4.478786 104 1 0 -4.335146 -0.195702 -3.929549 105 14 0 -0.936845 0.512935 -0.514302 106 6 0 -4.392107 -0.462780 -0.586464 107 15 0 0.502927 -1.215891 -1.051274 108 6 0 -4.664681 -1.843766 -0.801294 109 6 0 -5.254386 0.277438 0.264741 110 6 0 1.656825 -0.880635 -2.465126 111 6 0 -0.080620 -2.972289 -1.384359 112 6 0 -5.749205 -2.445210 -0.156531 113 6 0 -3.804592 -2.704097 -1.694733 114 6 0 -6.330958 -0.374103 0.885152 115 6 0 -5.071102 1.746143 0.557815 116 6 0 2.804197 -1.721894 -2.554672 117 6 0 1.462386 0.128535 -3.446964 118 6 0 0.049771 -4.030476 -0.443527 119 6 0 -0.682402 -3.254085 -2.645837 120 1 0 -5.936090 -3.505741 -0.331199 121 6 0 -6.595635 -1.731171 0.698022 122 1 0 -2.799092 -2.832636 -1.280050 123 1 0 -4.244890 -3.701767 -1.814136 124 1 0 -3.677609 -2.249175 -2.685087 125 1 0 -6.978224 0.205875 1.544367 126 1 0 -5.378049 2.369216 -0.291378 127 1 0 -5.665422 2.036056 1.432854 128 1 0 -4.024289 1.981859 0.765584 129 6 0 3.705234 -1.542027 -3.607975 130 6 0 3.124019 -2.815134 -1.559367 131 6 0 2.423957 0.283540 -4.457139 132 6 0 0.262644 1.047129 -3.515679 133 6 0 -0.442840 -5.303285 -0.769802 134 6 0 0.733041 -3.902547 0.895766 135 6 0 -1.119935 -4.553465 -2.927498 136 6 0 -0.943452 -2.209366 -3.704030 137 6 0 -7.748235 -2.414768 1.397189 138 1 0 4.577488 -2.193420 -3.658466 139 6 0 3.547205 -0.536141 -4.561719 140 1 0 2.405198 -3.641220 -1.625035 141 1 0 4.131084 -3.205464 -1.739613 142 1 0 3.106964 -2.438500 -0.529081 143 1 0 2.269001 1.065713 -5.200883 144 1 0 0.283599 1.806568 -2.726252 145 1 0 0.243471 1.566335 -4.482130 146 1 0 -0.682314 0.505988 -3.410599 147 1 0 -0.343147 -6.099116 -0.031351 148 6 0 -1.026400 -5.592980 -2.002300 149 1 0 0.297599 -3.119806 1.521405 150 1 0 0.658293 -4.845961 1.450413 151 1 0 1.795196 -3.656865 0.778460 152 1 0 -1.576706 -4.744303 -3.898980 153 1 0 -0.016674 -1.842477 -4.158510 154 1 0 -1.573646 -2.628016 -4.497856 155 1 0 -1.476768 -1.354567 -3.270362 156 1 0 -8.371050 -2.970488 0.681888 157 1 0 -7.384878 -3.139562 2.141159 158 1 0 -8.384858 -1.687658 1.916687 159 6 0 4.582908 -0.316675 -5.638347 160 6 0 -1.565146 -6.969018 -2.315812 161 1 0 5.416974 0.290617 -5.253230 162 1 0 5.004229 -1.269580 -5.984732 163 1 0 4.157394 0.212852 -6.500179 164 1 0 -2.657964 -6.998722 -2.187224 165 1 0 -1.351502 -7.250839 -3.355499 166 1 0 -1.130007 -7.726590 -1.651903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304748 0.0219915 0.0205915 Leave Link 202 at Thu May 12 02:04:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16872.3050889638 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= 166 NActive= 166 NUniq= 166 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= -0.4563228184 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.8487661454 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 02:04:04 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.80D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2841910015 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1853 1861 1863 1872 1874 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 02:20:06 2016, MaxMem= 2147483648 cpu: 7659.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 02:20:07 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001194 0.000547 0.000103 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19898182633 Leave Link 401 at Thu May 12 02:21:20 2016, MaxMem= 2147483648 cpu: 579.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89661939131 DIIS: error= 3.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89661939131 IErMin= 1 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-04 BMatP= 4.81D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=2.72D-03 OVMax= 3.21D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -4739.89732976338 Delta-E= -0.000710372071 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89732976338 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 4.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-02 0.993D+00 Coeff: 0.691D-02 0.993D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.34D-04 DE=-7.10D-04 OVMax= 1.78D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89796752226 Delta-E= -0.000637758880 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89796752226 IErMin= 1 ErrMin= 7.33D-05 ErrMax= 7.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.34D-04 DE=-6.38D-04 OVMax= 5.13D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -4739.89780242595 Delta-E= 0.000165096306 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89796752226 IErMin= 1 ErrMin= 7.33D-05 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 3.21D-05 IDIUse=3 WtCom= 3.83D-01 WtEn= 6.17D-01 Coeff-Com: 0.721D+00 0.279D+00 Coeff-En: 0.808D+00 0.192D+00 Coeff: 0.775D+00 0.225D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=1.49D-03 DE= 1.65D-04 OVMax= 3.91D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 8.95D-01 E= -4739.89800430478 Delta-E= -0.000201878825 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89800430478 IErMin= 3 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D+00 0.702D-01 0.712D+00 Coeff: 0.217D+00 0.702D-01 0.712D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.76D-04 DE=-2.02D-04 OVMax= 7.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 9.04D-01 9.78D-01 E= -4739.89799902563 Delta-E= 0.000005279144 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89800430478 IErMin= 3 ErrMin= 2.16D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.382D-02 0.612D+00 0.375D+00 Coeff: 0.169D-01-0.382D-02 0.612D+00 0.375D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.35D-04 DE= 5.28D-06 OVMax= 5.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.26D-07 CP: 1.00D+00 9.08D-01 1.03D+00 4.04D-01 E= -4739.89800704698 Delta-E= -0.000008021343 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89800704698 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02-0.895D-02 0.395D+00 0.276D+00 0.344D+00 Coeff: -0.567D-02-0.895D-02 0.395D+00 0.276D+00 0.344D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=5.07D-05 DE=-8.02D-06 OVMax= 1.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 9.10D-01 1.02D+00 4.68D-01 4.87D-01 E= -4739.89800773046 Delta-E= -0.000000683482 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89800773046 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 6.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02-0.588D-02 0.211D+00 0.152D+00 0.239D+00 0.409D+00 Coeff: -0.504D-02-0.588D-02 0.211D+00 0.152D+00 0.239D+00 0.409D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.03D-05 DE=-6.83D-07 OVMax= 5.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 9.10D-01 1.02D+00 4.47D-01 5.30D-01 CP: 6.39D-01 E= -4739.89800777277 Delta-E= -0.000000042313 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89800777277 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02-0.314D-02 0.102D+00 0.744D-01 0.128D+00 0.294D+00 Coeff-Com: 0.407D+00 Coeff: -0.280D-02-0.314D-02 0.102D+00 0.744D-01 0.128D+00 0.294D+00 Coeff: 0.407D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=6.33D-06 DE=-4.23D-08 OVMax= 2.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 9.10D-01 1.02D+00 4.48D-01 5.17D-01 CP: 7.01D-01 6.39D-01 E= -4739.89800777756 Delta-E= -0.000000004791 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89800777756 IErMin= 8 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02-0.115D-02 0.328D-01 0.243D-01 0.461D-01 0.135D+00 Coeff-Com: 0.314D+00 0.450D+00 Coeff: -0.102D-02-0.115D-02 0.328D-01 0.243D-01 0.461D-01 0.135D+00 Coeff: 0.314D+00 0.450D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.02D-06 DE=-4.79D-09 OVMax= 1.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 9.10D-01 1.02D+00 4.49D-01 5.19D-01 CP: 6.80D-01 7.00D-01 5.97D-01 E= -4739.89800778000 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89800778000 IErMin= 9 ErrMin= 2.65D-07 ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-03-0.424D-03 0.103D-01 0.786D-02 0.167D-01 0.608D-01 Coeff-Com: 0.183D+00 0.352D+00 0.371D+00 Coeff: -0.379D-03-0.424D-03 0.103D-01 0.786D-02 0.167D-01 0.608D-01 Coeff: 0.183D+00 0.352D+00 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=1.21D-06 DE=-2.44D-09 OVMax= 5.43D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 1.00D+00 9.10D-01 1.02D+00 4.49D-01 5.19D-01 CP: 6.86D-01 6.88D-01 6.78D-01 5.78D-01 E= -4739.89800777868 Delta-E= 0.000000001324 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89800778000 IErMin=10 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03-0.149D-03 0.303D-02 0.241D-02 0.594D-02 0.260D-01 Coeff-Com: 0.913D-01 0.198D+00 0.283D+00 0.391D+00 Coeff: -0.143D-03-0.149D-03 0.303D-02 0.241D-02 0.594D-02 0.260D-01 Coeff: 0.913D-01 0.198D+00 0.283D+00 0.391D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=4.72D-07 DE= 1.32D-09 OVMax= 1.57D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.02D-09 CP: 1.00D+00 9.10D-01 1.02D+00 4.49D-01 5.20D-01 CP: 6.85D-01 6.98D-01 6.60D-01 6.34D-01 6.38D-01 E= -4739.89800778028 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4739.89800778028 IErMin=11 ErrMin= 2.73D-08 ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04-0.485D-04 0.872D-03 0.730D-03 0.202D-02 0.995D-02 Coeff-Com: 0.380D-01 0.885D-01 0.142D+00 0.266D+00 0.452D+00 Coeff: -0.555D-04-0.485D-04 0.872D-03 0.730D-03 0.202D-02 0.995D-02 Coeff: 0.380D-01 0.885D-01 0.142D+00 0.266D+00 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.21D-09 MaxDP=2.03D-07 DE=-1.60D-09 OVMax= 4.98D-07 SCF Done: E(RB97D) = -4739.89800778 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0031 KE= 4.725043010129D+03 PE=-4.486447501370D+04 EE= 1.852768522964D+04 Leave Link 502 at Thu May 12 02:37:59 2016, MaxMem= 2147483648 cpu: 7905.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 02:38:03 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 02:38:03 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 02:40:50 2016, MaxMem= 2147483648 cpu: 1332.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58251497D-01-4.26372363D-01-8.32057806D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000080842 -0.000041171 0.000075047 2 15 -0.000017725 0.000011165 0.000018766 3 14 0.000130258 -0.000017721 0.000179424 4 6 -0.000112454 0.000094690 -0.000107869 5 6 0.000021824 -0.000052242 0.000026465 6 6 0.000092708 0.000037562 0.000040597 7 1 0.000040216 0.000015205 -0.000015426 8 6 -0.000008143 -0.000020622 -0.000061129 9 6 -0.000022237 -0.000004415 0.000034018 10 1 -0.000016802 -0.000020783 0.000002514 11 6 -0.000037605 -0.000003238 0.000053172 12 6 -0.000057339 -0.000000792 0.000039420 13 1 -0.000025405 0.000043386 -0.000049208 14 1 0.000045666 -0.000032023 -0.000024170 15 1 -0.000022072 0.000059482 0.000062751 16 6 -0.000012401 0.000026566 0.000026633 17 1 0.000022732 -0.000023435 0.000033162 18 1 0.000031118 0.000025253 -0.000026676 19 1 -0.000037626 -0.000018156 -0.000016031 20 6 0.000077485 0.000016402 -0.000011899 21 1 0.000006356 0.000061504 0.000023244 22 1 0.000006839 -0.000051448 -0.000026229 23 1 -0.000020918 -0.000004003 -0.000050520 24 6 0.000005928 -0.000123176 0.000066072 25 6 -0.000048384 0.000056075 0.000085950 26 6 -0.000006840 0.000047170 0.000003040 27 1 0.000022324 0.000015414 0.000008298 28 6 0.000027017 0.000003248 -0.000012433 29 6 -0.000046606 -0.000049886 -0.000031876 30 1 -0.000013712 -0.000007691 -0.000028145 31 6 -0.000031217 0.000030922 -0.000058059 32 6 -0.000020954 -0.000027528 -0.000080910 33 1 -0.000030872 0.000001610 0.000025293 34 1 0.000003073 0.000048771 -0.000010302 35 1 0.000031997 -0.000018821 -0.000005579 36 6 -0.000011921 -0.000031338 0.000023275 37 1 -0.000045766 0.000023689 0.000002508 38 1 0.000007149 -0.000023121 -0.000038625 39 1 0.000028900 0.000025735 0.000020605 40 6 0.000049279 0.000039917 0.000025601 41 1 0.000039425 -0.000025192 0.000001907 42 1 -0.000014111 0.000041397 -0.000047351 43 1 -0.000034612 0.000032279 0.000049860 44 6 0.000003832 0.000070240 -0.000082511 45 6 0.000058716 -0.000028743 -0.000072507 46 6 0.000019206 -0.000017454 0.000018012 47 1 0.000014653 -0.000009126 0.000027110 48 6 -0.000022971 -0.000020169 0.000034474 49 6 -0.000049129 0.000017653 -0.000022284 50 1 -0.000017961 -0.000013536 -0.000012357 51 6 -0.000007436 -0.000009566 -0.000066787 52 6 -0.000050347 0.000010801 -0.000004859 53 1 0.000055452 -0.000055061 -0.000003889 54 1 -0.000003924 0.000008305 0.000036963 55 1 0.000011198 0.000084586 0.000001827 56 6 0.000014853 0.000034390 -0.000022439 57 1 0.000023159 -0.000032004 -0.000032203 58 1 -0.000042971 0.000002308 -0.000002236 59 1 0.000024560 -0.000007937 0.000042116 60 6 0.000027753 -0.000025335 0.000046134 61 1 -0.000013678 0.000035124 0.000019108 62 1 -0.000019837 -0.000051867 0.000001059 63 1 0.000042852 0.000024691 -0.000036529 64 6 0.000120656 -0.000062001 -0.000006745 65 6 -0.000052328 0.000001196 -0.000025872 66 6 0.000026314 -0.000007868 -0.000036606 67 1 -0.000000319 0.000021200 -0.000027679 68 6 -0.000042739 0.000007036 0.000003792 69 6 -0.000027953 -0.000033425 0.000032688 70 1 -0.000022382 -0.000010577 0.000035540 71 6 0.000050035 0.000000728 0.000061477 72 6 -0.000070656 0.000021902 0.000038143 73 1 0.000034036 0.000026127 -0.000046250 74 1 -0.000055374 0.000023847 -0.000008355 75 1 0.000012174 -0.000065771 -0.000006866 76 6 0.000040417 -0.000018781 -0.000007738 77 1 -0.000022089 0.000003789 -0.000043442 78 1 0.000015888 0.000035763 0.000017605 79 1 -0.000022162 -0.000031328 0.000033836 80 6 -0.000005104 0.000020655 -0.000007318 81 1 -0.000043437 -0.000061256 0.000006231 82 1 -0.000052344 0.000032340 0.000025677 83 1 0.000032446 -0.000012135 -0.000015015 84 1 -0.000006926 -0.000027445 -0.000035082 85 6 -0.000021025 0.000032653 -0.000001864 86 6 0.000010838 -0.000016686 0.000008777 87 1 -0.000019470 -0.000007517 0.000039166 88 1 0.000045528 0.000018897 0.000003293 89 6 -0.000045268 -0.000012969 -0.000054331 90 6 0.000044819 0.000035107 -0.000000900 91 6 0.000029705 -0.000021269 -0.000025694 92 1 -0.000021648 -0.000024180 -0.000022265 93 1 0.000025810 0.000015626 0.000020488 94 6 -0.000008265 0.000020944 0.000008231 95 6 0.000095853 0.000091067 -0.000039320 96 6 0.000024295 -0.000002939 0.000059076 97 6 -0.000066037 -0.000046931 -0.000005753 98 15 -0.000015572 -0.000015004 0.000108395 99 1 -0.000056382 0.000029857 -0.000002489 100 1 0.000029166 -0.000049363 0.000006185 101 1 0.000036921 0.000041744 -0.000022732 102 1 0.000010046 0.000015351 -0.000077377 103 1 0.000015550 -0.000029447 0.000040570 104 1 -0.000030205 0.000032941 -0.000001651 105 14 -0.000115515 0.000096091 -0.000245553 106 6 -0.000099342 0.000021024 -0.000002761 107 15 -0.000017434 -0.000015829 -0.000029999 108 6 0.000082602 -0.000015702 0.000100028 109 6 -0.000013178 0.000000804 -0.000006547 110 6 0.000044887 0.000078434 -0.000103323 111 6 -0.000101156 -0.000094912 -0.000112966 112 6 -0.000029773 0.000031388 0.000015615 113 6 0.000015716 -0.000047248 -0.000044024 114 6 0.000029693 -0.000075329 -0.000035956 115 6 -0.000075799 0.000019615 -0.000010569 116 6 -0.000021950 0.000020497 0.000007891 117 6 0.000009088 -0.000062928 -0.000046050 118 6 0.000021834 0.000034733 -0.000008555 119 6 0.000005168 0.000006451 0.000101602 120 1 -0.000005143 0.000034067 0.000002066 121 6 0.000035438 0.000000228 -0.000003910 122 1 -0.000051346 0.000000208 -0.000038196 123 1 0.000035706 0.000029634 -0.000005127 124 1 -0.000012844 -0.000062635 0.000025790 125 1 0.000006926 -0.000019212 -0.000031117 126 1 0.000034865 -0.000042285 0.000102896 127 1 0.000041864 0.000018094 -0.000035209 128 1 -0.000028167 -0.000004197 -0.000025710 129 6 0.000026879 0.000085106 -0.000036581 130 6 0.000018615 -0.000081957 -0.000033344 131 6 0.000051809 -0.000094542 0.000003545 132 6 -0.000095465 0.000069615 0.000126037 133 6 -0.000047427 -0.000023013 -0.000059772 134 6 0.000048745 -0.000016701 0.000052396 135 6 0.000047599 -0.000067447 0.000072042 136 6 0.000049644 0.000064514 -0.000041646 137 6 -0.000035115 -0.000000111 0.000020399 138 1 -0.000021108 0.000018133 -0.000000507 139 6 0.000007686 0.000018045 0.000038353 140 1 0.000096689 0.000049143 0.000006327 141 1 -0.000049014 -0.000013684 0.000030158 142 1 0.000044784 -0.000031997 -0.000065127 143 1 0.000035711 -0.000028120 0.000012401 144 1 -0.000037018 -0.000051488 -0.000022418 145 1 -0.000023849 0.000017845 0.000104961 146 1 -0.000038240 -0.000058495 0.000081914 147 1 -0.000011945 0.000012824 -0.000044050 148 6 -0.000031786 0.000018628 0.000005844 149 1 0.000045033 -0.000118386 -0.000039644 150 1 0.000019209 0.000073685 0.000014212 151 1 -0.000104594 -0.000042206 0.000037815 152 1 0.000004945 -0.000015340 0.000041122 153 1 -0.000028047 0.000000081 0.000040552 154 1 0.000048843 0.000070337 0.000004824 155 1 0.000047767 0.000062424 0.000012129 156 1 0.000016258 0.000025583 0.000034913 157 1 -0.000017341 0.000031658 -0.000037102 158 1 0.000016870 -0.000035695 -0.000014522 159 6 0.000005897 -0.000021661 -0.000055224 160 6 -0.000002905 -0.000036427 -0.000016839 161 1 -0.000039414 -0.000025391 -0.000012616 162 1 -0.000007741 0.000045807 0.000005678 163 1 0.000029133 -0.000026906 0.000031172 164 1 0.000044772 0.000002616 -0.000001116 165 1 -0.000019374 0.000001615 0.000045209 166 1 -0.000024850 0.000021096 -0.000033025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245553 RMS 0.000044006 Leave Link 716 at Thu May 12 02:40:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.001129870 RMS 0.000090079 Search for a local minimum. Step number 27 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90079D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 DE= -3.41D-06 DEPred=-1.37D-05 R= 2.50D-01 Trust test= 2.50D-01 RLast= 3.07D-02 DXMaxT set to 1.19D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00462 0.00519 0.00530 0.00532 Eigenvalues --- 0.00537 0.00543 0.00562 0.00575 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00580 0.00584 Eigenvalues --- 0.00587 0.00590 0.00592 0.00597 0.00599 Eigenvalues --- 0.00607 0.00620 0.00629 0.00649 0.00675 Eigenvalues --- 0.00765 0.00875 0.01041 0.01091 0.01150 Eigenvalues --- 0.01158 0.01161 0.01193 0.01216 0.01237 Eigenvalues --- 0.01245 0.01257 0.01270 0.01277 0.01288 Eigenvalues --- 0.01304 0.01309 0.01317 0.01326 0.01336 Eigenvalues --- 0.01350 0.01368 0.01387 0.01398 0.01426 Eigenvalues --- 0.01451 0.01452 0.01463 0.01466 0.01467 Eigenvalues --- 0.01470 0.01476 0.01488 0.01524 0.01579 Eigenvalues --- 0.01622 0.01663 0.01731 0.01750 0.01772 Eigenvalues --- 0.01807 0.01833 0.01862 0.01889 0.01904 Eigenvalues --- 0.01908 0.01924 0.01938 0.01952 0.02007 Eigenvalues --- 0.02025 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02032 0.02034 0.02035 0.02035 0.02036 Eigenvalues --- 0.02039 0.02044 0.02047 0.02048 0.02050 Eigenvalues --- 0.02054 0.02055 0.02056 0.02059 0.02060 Eigenvalues --- 0.02063 0.02064 0.02074 0.02077 0.02111 Eigenvalues --- 0.02537 0.02994 0.03208 0.03624 0.04016 Eigenvalues --- 0.04705 0.05202 0.05705 0.06056 0.06251 Eigenvalues --- 0.06845 0.06858 0.06929 0.06947 0.06976 Eigenvalues --- 0.06979 0.07011 0.07032 0.07049 0.07052 Eigenvalues --- 0.07058 0.07064 0.07066 0.07067 0.07068 Eigenvalues --- 0.07069 0.07074 0.07077 0.07081 0.07085 Eigenvalues --- 0.07089 0.07102 0.07111 0.07115 0.07125 Eigenvalues --- 0.07132 0.07132 0.07134 0.07140 0.07148 Eigenvalues --- 0.07149 0.07149 0.07153 0.07155 0.07164 Eigenvalues --- 0.07165 0.07183 0.07184 0.07185 0.07186 Eigenvalues --- 0.07206 0.07214 0.07216 0.07244 0.07274 Eigenvalues --- 0.07291 0.07315 0.07437 0.07450 0.08061 Eigenvalues --- 0.08287 0.09105 0.09835 0.10464 0.11047 Eigenvalues --- 0.11474 0.12220 0.13140 0.14657 0.15230 Eigenvalues --- 0.15309 0.15605 0.15789 0.15902 0.15941 Eigenvalues --- 0.15972 0.15985 0.15991 0.15993 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16016 0.16020 Eigenvalues --- 0.16025 0.16032 0.16036 0.16085 0.16113 Eigenvalues --- 0.16194 0.16352 0.16431 0.16493 0.17465 Eigenvalues --- 0.18833 0.20511 0.20693 0.21059 0.21204 Eigenvalues --- 0.21258 0.21583 0.21781 0.22015 0.22350 Eigenvalues --- 0.22734 0.23311 0.23410 0.23425 0.23429 Eigenvalues --- 0.23441 0.23448 0.23462 0.23464 0.23466 Eigenvalues --- 0.23471 0.23477 0.23482 0.23486 0.23489 Eigenvalues --- 0.23508 0.23611 0.23813 0.24011 0.24310 Eigenvalues --- 0.24596 0.24651 0.24872 0.24940 0.24960 Eigenvalues --- 0.24974 0.24978 0.24979 0.24979 0.24983 Eigenvalues --- 0.24984 0.24988 0.24989 0.24989 0.24991 Eigenvalues --- 0.24993 0.24994 0.24995 0.24995 0.24997 Eigenvalues --- 0.24997 0.24998 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.25040 0.25591 0.26071 0.26723 Eigenvalues --- 0.27449 0.30049 0.30218 0.30536 0.30580 Eigenvalues --- 0.30595 0.30613 0.30723 0.30786 0.30800 Eigenvalues --- 0.30850 0.30911 0.30925 0.30934 0.30940 Eigenvalues --- 0.30944 0.30964 0.30977 0.31011 0.31038 Eigenvalues --- 0.31071 0.31152 0.31238 0.31391 0.31659 Eigenvalues --- 0.32061 0.32692 0.33265 0.33285 0.33299 Eigenvalues --- 0.33314 0.33334 0.33341 0.33353 0.33389 Eigenvalues --- 0.33415 0.33438 0.33483 0.33508 0.33512 Eigenvalues --- 0.33517 0.33527 0.33565 0.33579 0.33582 Eigenvalues --- 0.33585 0.33591 0.33607 0.33614 0.33622 Eigenvalues --- 0.33628 0.33633 0.33652 0.33652 0.33654 Eigenvalues --- 0.33655 0.33661 0.33674 0.33676 0.33699 Eigenvalues --- 0.33704 0.33711 0.33713 0.33714 0.33719 Eigenvalues --- 0.33728 0.33735 0.33737 0.33741 0.33742 Eigenvalues --- 0.33745 0.33748 0.33754 0.33757 0.33761 Eigenvalues --- 0.33771 0.33775 0.33778 0.33781 0.33790 Eigenvalues --- 0.33803 0.33814 0.33818 0.33826 0.33870 Eigenvalues --- 0.33886 0.33924 0.33950 0.33950 0.33983 Eigenvalues --- 0.34009 0.34019 0.34176 0.34249 0.34331 Eigenvalues --- 0.34407 0.34445 0.34453 0.34458 0.34467 Eigenvalues --- 0.34470 0.34473 0.34473 0.34475 0.34481 Eigenvalues --- 0.34510 0.34525 0.34532 0.34537 0.34542 Eigenvalues --- 0.34589 0.34631 0.35085 0.35741 0.35950 Eigenvalues --- 0.37774 0.37899 0.38368 0.38757 0.39111 Eigenvalues --- 0.39226 0.39318 0.39443 0.39638 0.39744 Eigenvalues --- 0.39756 0.39841 0.40035 0.40548 0.40872 Eigenvalues --- 0.42140 0.42327 0.42396 0.42434 0.42535 Eigenvalues --- 0.42548 0.42859 0.43234 0.43544 0.44039 Eigenvalues --- 0.44123 0.44154 0.44175 0.44204 0.44364 Eigenvalues --- 0.44462 0.44534 0.44589 0.44610 0.44644 Eigenvalues --- 0.44677 0.44695 0.44710 0.44945 0.45158 Eigenvalues --- 0.45226 0.45323 0.45340 0.45390 0.45410 Eigenvalues --- 0.45466 0.45498 0.45946 0.47477 0.51275 Eigenvalues --- 0.53361 0.58063 0.75444 0.86251 0.96575 Eigenvalues --- 1.07453 1.09794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.26391928D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -9.06D-05 SmlDif= 1.00D-05 RMS Error= 0.1401586850D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.38640 0.27956 0.15587 0.03603 0.14214 Iteration 1 RMS(Cart)= 0.01001899 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60343 0.00015 0.00077 -0.00055 0.00022 4.60366 R2 3.52438 0.00011 0.00023 -0.00004 0.00019 3.52457 R3 3.53216 -0.00002 -0.00026 0.00044 0.00017 3.53234 R4 4.31800 0.00003 0.00012 0.00030 0.00043 4.31843 R5 4.30641 -0.00004 0.00022 -0.00026 -0.00004 4.30637 R6 3.52208 0.00010 -0.00009 0.00024 0.00015 3.52223 R7 3.51677 -0.00002 0.00004 -0.00002 0.00001 3.51678 R8 4.73913 0.00010 0.00068 -0.00024 0.00043 4.73957 R9 2.68563 0.00003 0.00007 -0.00009 -0.00002 2.68561 R10 2.67786 0.00004 0.00022 -0.00022 0.00000 2.67786 R11 2.65052 0.00001 0.00011 -0.00013 -0.00002 2.65050 R12 2.85689 -0.00001 0.00005 -0.00007 -0.00002 2.85686 R13 2.06049 -0.00004 0.00002 -0.00008 -0.00006 2.06043 R14 2.63593 -0.00008 0.00005 -0.00013 -0.00008 2.63585 R15 2.64067 -0.00009 0.00007 -0.00019 -0.00012 2.64056 R16 2.85548 0.00001 0.00009 -0.00010 -0.00001 2.85547 R17 2.06036 -0.00003 0.00002 -0.00006 -0.00005 2.06032 R18 2.64250 -0.00003 0.00011 -0.00017 -0.00006 2.64244 R19 2.83958 0.00008 0.00015 -0.00008 0.00007 2.83965 R20 2.07299 -0.00007 -0.00004 -0.00005 -0.00009 2.07290 R21 2.06936 -0.00006 -0.00006 0.00001 -0.00005 2.06931 R22 2.06624 -0.00008 -0.00006 0.00000 -0.00005 2.06618 R23 2.08022 -0.00005 -0.00004 0.00000 -0.00004 2.08018 R24 2.07384 -0.00004 -0.00003 -0.00001 -0.00004 2.07380 R25 2.07484 -0.00005 -0.00004 0.00000 -0.00004 2.07480 R26 2.06395 -0.00005 -0.00003 -0.00002 -0.00005 2.06390 R27 2.07015 -0.00005 -0.00004 0.00000 -0.00004 2.07011 R28 2.07547 -0.00004 -0.00008 0.00005 -0.00003 2.07544 R29 2.66595 -0.00005 0.00006 -0.00005 0.00001 2.66596 R30 2.69331 -0.00006 0.00002 -0.00006 -0.00004 2.69327 R31 2.65301 -0.00005 0.00006 -0.00014 -0.00007 2.65294 R32 2.84919 0.00007 0.00013 -0.00009 0.00004 2.84923 R33 2.06145 -0.00003 0.00002 -0.00006 -0.00004 2.06141 R34 2.63217 -0.00004 0.00013 -0.00022 -0.00009 2.63208 R35 2.64731 -0.00002 0.00008 -0.00017 -0.00009 2.64722 R36 2.85622 0.00001 0.00010 -0.00011 -0.00001 2.85621 R37 2.06126 -0.00003 0.00002 -0.00007 -0.00005 2.06122 R38 2.63997 0.00002 0.00015 -0.00017 -0.00002 2.63995 R39 2.86052 0.00010 0.00013 -0.00005 0.00007 2.86060 R40 2.06100 -0.00003 -0.00002 -0.00005 -0.00006 2.06093 R41 2.07231 -0.00004 -0.00006 0.00002 -0.00004 2.07228 R42 2.07432 -0.00004 -0.00002 -0.00005 -0.00007 2.07425 R43 2.07859 -0.00005 -0.00004 -0.00001 -0.00005 2.07854 R44 2.07731 -0.00005 -0.00006 0.00001 -0.00004 2.07727 R45 2.07303 -0.00004 -0.00003 -0.00001 -0.00004 2.07298 R46 2.07408 -0.00004 -0.00003 -0.00003 -0.00007 2.07402 R47 2.07216 -0.00005 -0.00006 0.00001 -0.00005 2.07211 R48 2.07975 -0.00006 -0.00003 -0.00003 -0.00006 2.07969 R49 2.66701 0.00000 0.00008 -0.00009 -0.00001 2.66700 R50 2.69479 -0.00002 0.00015 -0.00023 -0.00007 2.69471 R51 2.65140 -0.00003 0.00009 -0.00015 -0.00006 2.65134 R52 2.84669 -0.00004 0.00007 -0.00012 -0.00005 2.84663 R53 2.06258 -0.00003 0.00002 -0.00007 -0.00005 2.06254 R54 2.63381 -0.00005 0.00007 -0.00015 -0.00008 2.63374 R55 2.64639 -0.00006 0.00007 -0.00016 -0.00009 2.64630 R56 2.85670 0.00001 0.00010 -0.00012 -0.00002 2.85668 R57 2.06187 -0.00003 0.00002 -0.00006 -0.00004 2.06183 R58 2.64194 -0.00002 0.00010 -0.00016 -0.00006 2.64189 R59 2.86283 0.00004 0.00019 -0.00017 0.00002 2.86285 R60 2.07612 -0.00008 -0.00006 0.00000 -0.00006 2.07605 R61 2.07579 -0.00004 -0.00004 -0.00001 -0.00005 2.07574 R62 2.06350 -0.00008 -0.00008 0.00002 -0.00006 2.06344 R63 2.08032 -0.00005 -0.00005 0.00000 -0.00005 2.08027 R64 2.07607 -0.00005 -0.00005 0.00001 -0.00004 2.07602 R65 2.07392 -0.00005 -0.00004 -0.00001 -0.00005 2.07388 R66 2.07580 -0.00004 -0.00006 0.00001 -0.00005 2.07575 R67 2.07321 -0.00004 -0.00003 -0.00001 -0.00004 2.07317 R68 2.07736 -0.00006 -0.00004 -0.00002 -0.00006 2.07730 R69 2.69019 -0.00012 0.00008 -0.00013 -0.00005 2.69014 R70 2.68618 -0.00014 0.00010 -0.00025 -0.00015 2.68603 R71 2.64715 0.00001 0.00013 -0.00017 -0.00003 2.64712 R72 2.86269 0.00001 0.00016 -0.00015 0.00001 2.86270 R73 2.06141 -0.00003 0.00001 -0.00006 -0.00005 2.06136 R74 2.63999 -0.00003 0.00010 -0.00018 -0.00008 2.63992 R75 2.63992 -0.00003 0.00007 -0.00013 -0.00007 2.63985 R76 2.85658 0.00001 0.00009 -0.00011 -0.00002 2.85656 R77 2.06171 -0.00004 0.00002 -0.00007 -0.00005 2.06165 R78 2.64705 -0.00003 0.00006 -0.00011 -0.00005 2.64700 R79 2.85352 0.00000 0.00012 -0.00012 0.00000 2.85353 R80 2.07616 -0.00004 -0.00008 0.00003 -0.00005 2.07611 R81 2.07445 -0.00005 -0.00005 0.00000 -0.00004 2.07441 R82 2.07534 -0.00006 -0.00002 -0.00004 -0.00006 2.07528 R83 2.07485 -0.00005 -0.00004 0.00000 -0.00005 2.07480 R84 2.08124 -0.00005 -0.00004 0.00000 -0.00005 2.08119 R85 2.07486 -0.00005 -0.00005 0.00001 -0.00004 2.07481 R86 2.07318 -0.00007 -0.00006 -0.00004 -0.00009 2.07309 R87 2.06943 -0.00005 -0.00006 0.00005 -0.00002 2.06942 R88 2.06721 -0.00003 -0.00003 0.00002 -0.00002 2.06720 R89 2.07446 -0.00004 -0.00004 -0.00001 -0.00004 2.07441 R90 2.85641 0.00001 0.00011 -0.00013 -0.00002 2.85638 R91 2.08069 -0.00005 -0.00005 0.00000 -0.00005 2.08065 R92 2.07538 -0.00004 -0.00005 0.00000 -0.00004 2.07533 R93 2.63570 -0.00007 0.00009 -0.00019 -0.00010 2.63560 R94 2.63999 -0.00007 0.00003 -0.00013 -0.00010 2.63989 R95 2.65244 0.00002 0.00009 -0.00012 -0.00003 2.65242 R96 2.06156 -0.00004 0.00002 -0.00007 -0.00005 2.06150 R97 2.06144 -0.00003 0.00002 -0.00007 -0.00005 2.06139 R98 2.64322 0.00000 0.00015 -0.00019 -0.00004 2.64318 R99 2.68704 0.00001 0.00014 -0.00020 -0.00006 2.68699 R100 2.85755 0.00005 0.00011 -0.00009 0.00002 2.85757 R101 2.69940 0.00008 0.00008 0.00002 0.00011 2.69951 R102 2.86412 0.00007 0.00019 -0.00016 0.00004 2.86416 R103 3.50906 0.00007 0.00017 -0.00002 0.00015 3.50921 R104 2.07616 -0.00006 -0.00010 0.00004 -0.00006 2.07610 R105 2.07413 -0.00005 -0.00005 0.00000 -0.00005 2.07408 R106 2.06908 -0.00005 0.00003 -0.00006 -0.00003 2.06904 R107 2.07512 -0.00007 -0.00003 -0.00007 -0.00010 2.07501 R108 2.07329 -0.00004 -0.00004 0.00000 -0.00004 2.07325 R109 2.07782 -0.00004 -0.00006 0.00002 -0.00004 2.07778 R110 4.33512 -0.00001 0.00026 -0.00028 -0.00001 4.33510 R111 3.50471 0.00009 -0.00003 0.00022 0.00018 3.50489 R112 4.37100 -0.00002 0.00110 -0.00093 0.00017 4.37117 R113 2.69083 0.00009 0.00012 -0.00005 0.00006 2.69090 R114 2.68314 0.00000 0.00010 -0.00013 -0.00003 2.68311 R115 3.50637 -0.00004 -0.00015 0.00032 0.00017 3.50654 R116 3.55369 0.00002 -0.00008 0.00017 0.00009 3.55378 R117 2.64133 -0.00002 0.00013 -0.00018 -0.00005 2.64127 R118 2.85227 0.00008 0.00011 -0.00005 0.00006 2.85233 R119 2.65130 -0.00001 0.00009 -0.00013 -0.00004 2.65125 R120 2.85128 -0.00001 0.00013 -0.00015 -0.00002 2.85127 R121 2.69390 0.00010 0.00008 0.00002 0.00010 2.69400 R122 2.68596 -0.00031 -0.00009 -0.00002 -0.00011 2.68585 R123 2.68709 0.00008 0.00016 -0.00016 0.00000 2.68709 R124 2.69435 -0.00027 -0.00006 -0.00008 -0.00014 2.69421 R125 2.06159 -0.00003 0.00002 -0.00007 -0.00005 2.06154 R126 2.64329 -0.00009 0.00007 -0.00018 -0.00011 2.64318 R127 2.06967 -0.00006 -0.00011 0.00006 -0.00004 2.06963 R128 2.07308 -0.00004 -0.00005 0.00001 -0.00004 2.07304 R129 2.07343 -0.00005 -0.00004 -0.00002 -0.00005 2.07338 R130 2.63663 -0.00008 0.00007 -0.00016 -0.00009 2.63654 R131 2.06135 -0.00003 0.00003 -0.00008 -0.00006 2.06130 R132 2.07316 -0.00011 -0.00003 -0.00011 -0.00014 2.07302 R133 2.07264 -0.00005 -0.00005 0.00001 -0.00004 2.07260 R134 2.06538 -0.00003 -0.00003 0.00002 -0.00001 2.06537 R135 2.64134 0.00009 0.00014 -0.00013 0.00001 2.64135 R136 2.85848 0.00003 0.00017 -0.00012 0.00005 2.85854 R137 2.65175 -0.00001 0.00009 -0.00012 -0.00003 2.65172 R138 2.85837 0.00013 0.00018 -0.00012 0.00006 2.85843 R139 2.65179 0.00009 0.00015 -0.00013 0.00001 2.65181 R140 2.85150 0.00005 0.00013 -0.00008 0.00005 2.85155 R141 2.64505 0.00000 0.00010 -0.00013 -0.00003 2.64502 R142 2.85302 0.00010 0.00009 0.00001 0.00010 2.85312 R143 2.85632 0.00001 0.00010 -0.00013 -0.00002 2.85630 R144 2.05945 -0.00003 0.00002 -0.00007 -0.00005 2.05940 R145 2.63643 0.00000 0.00013 -0.00021 -0.00008 2.63634 R146 2.07305 -0.00010 -0.00008 -0.00004 -0.00012 2.07293 R147 2.06925 -0.00004 -0.00004 -0.00001 -0.00005 2.06920 R148 2.07322 -0.00007 0.00000 -0.00006 -0.00006 2.07316 R149 2.63513 -0.00005 0.00009 -0.00019 -0.00010 2.63504 R150 2.06055 -0.00003 0.00003 -0.00008 -0.00005 2.06050 R151 2.07042 -0.00005 -0.00008 0.00003 -0.00005 2.07037 R152 2.07351 -0.00008 -0.00005 -0.00003 -0.00008 2.07343 R153 2.06735 0.00007 -0.00007 0.00017 0.00010 2.06745 R154 2.06023 -0.00004 0.00002 -0.00008 -0.00006 2.06017 R155 2.63447 -0.00003 0.00010 -0.00017 -0.00007 2.63440 R156 2.06466 -0.00013 -0.00003 -0.00005 -0.00008 2.06458 R157 2.07289 -0.00006 -0.00005 -0.00001 -0.00006 2.07284 R158 2.07207 -0.00011 -0.00013 0.00006 -0.00008 2.07199 R159 2.63570 -0.00007 0.00005 -0.00014 -0.00009 2.63561 R160 2.06044 -0.00004 0.00002 -0.00008 -0.00005 2.06038 R161 2.07016 -0.00004 -0.00005 -0.00006 -0.00011 2.07005 R162 2.07231 -0.00006 -0.00007 0.00002 -0.00005 2.07226 R163 2.07283 0.00003 0.00002 0.00003 0.00005 2.07288 R164 2.07731 -0.00004 -0.00005 0.00001 -0.00004 2.07726 R165 2.07943 -0.00005 -0.00005 0.00000 -0.00005 2.07938 R166 2.07342 -0.00004 -0.00004 -0.00001 -0.00004 2.07337 R167 2.85341 0.00001 0.00009 -0.00010 -0.00001 2.85340 R168 2.85468 0.00001 0.00010 -0.00011 -0.00002 2.85467 R169 2.08109 -0.00005 -0.00004 -0.00001 -0.00005 2.08104 R170 2.07485 -0.00005 -0.00004 0.00000 -0.00004 2.07480 R171 2.07372 -0.00005 -0.00004 -0.00001 -0.00005 2.07368 R172 2.08013 -0.00005 -0.00005 0.00000 -0.00005 2.08008 R173 2.07527 -0.00005 -0.00004 -0.00001 -0.00005 2.07523 R174 2.07357 -0.00004 -0.00004 -0.00001 -0.00004 2.07353 A1 2.39357 -0.00010 -0.00011 -0.00023 -0.00033 2.39324 A2 1.65072 0.00003 -0.00011 -0.00001 -0.00013 1.65060 A3 1.56544 -0.00001 0.00037 0.00034 0.00071 1.56615 A4 1.79982 0.00005 0.00065 -0.00073 -0.00007 1.79975 A5 1.77419 0.00002 -0.00063 0.00041 -0.00022 1.77397 A6 2.40845 -0.00004 -0.00030 0.00033 0.00003 2.40848 A7 2.47143 0.00016 0.00047 -0.00076 -0.00029 2.47114 A8 1.69625 -0.00027 -0.00076 0.00045 -0.00031 1.69593 A9 1.83902 0.00015 0.00052 -0.00063 -0.00011 1.83891 A10 2.00946 0.00003 0.00035 -0.00045 -0.00010 2.00936 A11 1.42278 0.00000 0.00034 0.00010 0.00044 1.42321 A12 2.12565 -0.00010 -0.00011 -0.00044 -0.00055 2.12510 A13 2.08013 0.00028 0.00025 -0.00001 0.00024 2.08037 A14 2.11975 -0.00024 -0.00018 0.00002 -0.00016 2.11959 A15 2.08159 -0.00004 -0.00003 0.00002 -0.00001 2.08158 A16 2.07275 -0.00006 -0.00002 -0.00007 -0.00009 2.07266 A17 2.17005 0.00014 -0.00003 0.00016 0.00013 2.17017 A18 2.04030 -0.00009 0.00005 -0.00009 -0.00004 2.04027 A19 2.06241 -0.00003 -0.00001 -0.00001 -0.00002 2.06239 A20 2.14093 0.00008 0.00010 -0.00001 0.00009 2.14102 A21 2.07975 -0.00005 -0.00009 0.00002 -0.00007 2.07968 A22 2.05354 -0.00002 -0.00008 0.00007 -0.00001 2.05353 A23 2.11564 0.00000 0.00001 0.00000 0.00001 2.11565 A24 2.11362 0.00001 0.00008 -0.00006 0.00001 2.11363 A25 2.08553 0.00000 -0.00005 0.00005 0.00000 2.08553 A26 2.13132 0.00000 0.00006 -0.00008 -0.00002 2.13130 A27 2.06632 0.00001 -0.00001 0.00004 0.00002 2.06634 A28 2.08623 0.00004 -0.00002 0.00006 0.00004 2.08627 A29 2.13053 -0.00002 0.00009 -0.00009 0.00000 2.13053 A30 2.06643 -0.00002 -0.00007 0.00003 -0.00004 2.06639 A31 1.94444 0.00001 0.00004 0.00003 0.00007 1.94451 A32 1.91958 0.00002 0.00016 -0.00009 0.00006 1.91965 A33 1.95470 -0.00001 -0.00009 -0.00001 -0.00010 1.95460 A34 1.89383 -0.00001 -0.00008 0.00010 0.00002 1.89385 A35 1.87392 0.00001 -0.00005 0.00004 0.00000 1.87392 A36 1.87478 -0.00002 0.00001 -0.00006 -0.00006 1.87472 A37 1.93293 -0.00001 -0.00004 0.00003 -0.00002 1.93291 A38 1.94069 0.00002 0.00004 0.00001 0.00005 1.94074 A39 1.93996 0.00001 0.00004 0.00000 0.00004 1.94000 A40 1.87826 -0.00001 -0.00002 0.00000 -0.00003 1.87823 A41 1.87392 0.00000 0.00000 -0.00003 -0.00003 1.87389 A42 1.89560 -0.00002 -0.00002 -0.00001 -0.00002 1.89557 A43 1.93211 0.00000 0.00003 0.00002 0.00005 1.93216 A44 1.94347 0.00004 0.00014 -0.00008 0.00006 1.94353 A45 1.93607 0.00002 -0.00005 0.00006 0.00001 1.93608 A46 1.89253 -0.00005 -0.00001 -0.00016 -0.00017 1.89236 A47 1.86949 -0.00001 -0.00016 0.00018 0.00002 1.86952 A48 1.88776 0.00000 0.00003 -0.00001 0.00001 1.88778 A49 2.16941 -0.00011 -0.00024 0.00033 0.00010 2.16951 A50 2.02507 0.00003 0.00011 -0.00018 -0.00008 2.02500 A51 2.08664 0.00007 0.00011 -0.00011 0.00000 2.08665 A52 2.07877 -0.00001 -0.00006 0.00004 -0.00001 2.07876 A53 2.16535 -0.00004 -0.00010 0.00026 0.00016 2.16550 A54 2.03887 0.00005 0.00017 -0.00031 -0.00014 2.03873 A55 2.06615 0.00001 0.00001 -0.00001 0.00000 2.06615 A56 2.13485 0.00000 0.00003 0.00000 0.00003 2.13488 A57 2.08219 -0.00001 -0.00004 0.00002 -0.00003 2.08216 A58 2.05617 -0.00001 -0.00004 0.00002 -0.00002 2.05615 A59 2.12061 -0.00001 0.00001 -0.00002 -0.00001 2.12060 A60 2.10633 0.00001 0.00003 0.00001 0.00004 2.10637 A61 2.08243 -0.00002 -0.00004 0.00001 -0.00003 2.08240 A62 2.13370 0.00004 0.00005 0.00001 0.00006 2.13376 A63 2.06701 -0.00002 -0.00001 -0.00002 -0.00003 2.06699 A64 2.07618 -0.00009 -0.00009 0.00004 -0.00005 2.07613 A65 2.14710 0.00004 -0.00007 0.00016 0.00009 2.14719 A66 2.05988 0.00005 0.00016 -0.00019 -0.00004 2.05985 A67 1.96743 0.00000 -0.00005 0.00023 0.00018 1.96761 A68 1.92771 0.00002 0.00014 -0.00014 -0.00001 1.92770 A69 1.93203 0.00000 0.00000 -0.00005 -0.00005 1.93198 A70 1.88531 -0.00001 0.00009 -0.00016 -0.00007 1.88523 A71 1.87038 -0.00001 -0.00005 0.00003 -0.00002 1.87036 A72 1.87762 -0.00001 -0.00013 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D303 -3.13380 0.00001 -0.00045 0.00068 0.00023 -3.13357 D304 -0.00071 0.00002 -0.00035 0.00072 0.00037 -0.00034 D305 1.30920 0.00000 0.00143 -0.00100 0.00043 1.30963 D306 -2.86969 0.00002 0.00131 -0.00083 0.00048 -2.86921 D307 -0.77642 0.00002 0.00157 -0.00111 0.00046 -0.77596 D308 -1.84308 0.00000 0.00189 -0.00171 0.00018 -1.84290 D309 0.26121 0.00001 0.00178 -0.00154 0.00023 0.26144 D310 2.35448 0.00001 0.00203 -0.00182 0.00021 2.35469 D311 3.12233 -0.00001 0.00065 -0.00100 -0.00035 3.12198 D312 -0.02631 0.00000 0.00066 -0.00068 -0.00002 -0.02633 D313 -0.00737 0.00001 0.00027 0.00012 0.00039 -0.00698 D314 3.12718 0.00001 0.00028 0.00043 0.00072 3.12789 D315 3.12977 0.00001 -0.00072 0.00144 0.00072 3.13049 D316 -0.04019 0.00003 -0.00017 0.00071 0.00054 -0.03966 D317 -0.02481 0.00001 -0.00030 0.00023 -0.00007 -0.02488 D318 3.08842 0.00004 0.00025 -0.00051 -0.00026 3.08816 D319 3.11675 -0.00002 -0.00062 -0.00017 -0.00079 3.11595 D320 -0.06173 -0.00001 -0.00061 -0.00031 -0.00092 -0.06264 D321 -0.02620 -0.00002 -0.00029 0.00007 -0.00022 -0.02642 D322 3.07851 -0.00002 -0.00028 -0.00006 -0.00034 3.07817 D323 3.13496 0.00002 0.00019 0.00063 0.00081 3.13577 D324 -0.05705 0.00007 -0.00001 0.00129 0.00128 -0.05578 D325 -0.00535 0.00003 -0.00013 0.00039 0.00026 -0.00509 D326 3.08583 0.00007 -0.00033 0.00105 0.00073 3.08655 D327 0.00930 0.00000 0.00007 0.00002 0.00008 0.00938 D328 -3.12539 0.00000 -0.00001 0.00012 0.00011 -3.12529 D329 -3.13092 0.00000 0.00012 -0.00014 -0.00002 -3.13094 D330 0.01758 0.00000 0.00004 -0.00004 0.00000 0.01758 D331 -0.01182 0.00000 -0.00003 0.00018 0.00014 -0.01168 D332 3.12282 0.00000 0.00005 0.00007 0.00012 3.12294 D333 3.13833 0.00000 -0.00014 0.00014 0.00000 3.13833 D334 -0.01021 0.00000 -0.00006 0.00004 -0.00002 -0.01024 D335 3.13944 0.00000 -0.00016 0.00029 0.00013 3.13957 D336 0.03525 -0.00002 -0.00014 -0.00026 -0.00040 0.03485 D337 0.00442 0.00000 -0.00017 -0.00001 -0.00018 0.00424 D338 -3.09978 -0.00002 -0.00015 -0.00055 -0.00071 -3.10048 D339 1.19684 0.00001 -0.00151 0.00109 -0.00042 1.19642 D340 -2.97417 -0.00001 -0.00176 0.00126 -0.00050 -2.97467 D341 -0.90549 -0.00003 -0.00171 0.00113 -0.00059 -0.90607 D342 -1.95164 0.00001 -0.00150 0.00140 -0.00010 -1.95174 D343 0.16054 0.00000 -0.00174 0.00157 -0.00018 0.16036 D344 2.22922 -0.00002 -0.00170 0.00143 -0.00027 2.22896 D345 0.03190 -0.00002 0.00020 -0.00046 -0.00025 0.03165 D346 -3.13351 0.00000 0.00022 -0.00033 -0.00011 -3.13362 D347 -3.08371 -0.00002 -0.00029 0.00021 -0.00007 -3.08378 D348 0.03406 -0.00001 -0.00027 0.00034 0.00007 0.03414 D349 1.27608 -0.00005 0.00106 -0.00127 -0.00021 1.27586 D350 -2.91507 -0.00002 0.00107 -0.00126 -0.00019 -2.91526 D351 -0.82241 0.00004 0.00131 -0.00132 0.00000 -0.82241 D352 -1.89325 -0.00003 0.00159 -0.00199 -0.00039 -1.89365 D353 0.19878 0.00000 0.00161 -0.00198 -0.00037 0.19841 D354 2.29145 0.00006 0.00185 -0.00203 -0.00019 2.29126 D355 -3.13041 0.00000 0.00021 -0.00030 -0.00009 -3.13050 D356 0.03365 0.00001 0.00041 -0.00043 -0.00002 0.03363 D357 0.04509 -0.00001 0.00020 -0.00018 0.00002 0.04511 D358 -3.07403 0.00000 0.00040 -0.00031 0.00009 -3.07394 D359 0.99992 0.00001 0.00151 -0.00137 0.00014 1.00006 D360 3.09574 -0.00001 0.00153 -0.00143 0.00010 3.09584 D361 -1.09227 -0.00001 0.00145 -0.00135 0.00010 -1.09217 D362 -2.17754 0.00001 0.00152 -0.00150 0.00002 -2.17752 D363 -0.08172 0.00000 0.00154 -0.00156 -0.00002 -0.08174 D364 2.01345 0.00000 0.00146 -0.00148 -0.00002 2.01343 D365 0.03230 -0.00001 0.00046 -0.00053 -0.00008 0.03223 D366 -3.14136 0.00000 0.00009 -0.00006 0.00003 -3.14133 D367 -3.06245 -0.00003 0.00066 -0.00115 -0.00049 -3.06295 D368 0.04707 -0.00002 0.00029 -0.00068 -0.00039 0.04669 D369 1.21867 -0.00004 -0.00165 0.00228 0.00063 1.21929 D370 -2.96031 -0.00003 -0.00142 0.00201 0.00059 -2.95973 D371 -0.88909 0.00004 -0.00135 0.00221 0.00086 -0.88823 D372 -1.97195 0.00000 -0.00185 0.00293 0.00107 -1.97088 D373 0.13225 0.00001 -0.00163 0.00265 0.00103 0.13328 D374 2.20348 0.00008 -0.00156 0.00286 0.00130 2.20478 D375 -0.90076 0.00000 0.00075 -0.00099 -0.00024 -0.90100 D376 1.17733 0.00000 0.00073 -0.00098 -0.00026 1.17708 D377 -3.00788 0.00000 0.00072 -0.00097 -0.00026 -3.00814 D378 2.24800 0.00000 0.00067 -0.00088 -0.00021 2.24779 D379 -1.95709 -0.00001 0.00064 -0.00088 -0.00023 -1.95732 D380 0.14089 0.00000 0.00063 -0.00086 -0.00023 0.14065 D381 -0.02889 0.00001 0.00004 0.00004 0.00008 -0.02881 D382 3.07667 0.00002 0.00026 0.00013 0.00039 3.07706 D383 -3.13271 0.00000 0.00006 -0.00051 -0.00045 -3.13316 D384 -0.02714 0.00000 0.00028 -0.00042 -0.00014 -0.02729 D385 -0.00540 0.00000 -0.00007 0.00032 0.00025 -0.00515 D386 -3.11081 0.00000 -0.00030 0.00023 -0.00006 -3.11088 D387 -3.12299 -0.00001 -0.00009 0.00019 0.00010 -3.12289 D388 0.05478 -0.00002 -0.00031 0.00010 -0.00021 0.05457 D389 -0.00782 0.00001 -0.00010 0.00031 0.00020 -0.00761 D390 -3.12619 0.00000 -0.00021 0.00019 -0.00001 -3.12620 D391 -3.12676 0.00001 0.00010 0.00017 0.00027 -3.12649 D392 0.03805 0.00000 0.00000 0.00006 0.00006 0.03811 D393 -0.02571 -0.00001 -0.00034 0.00018 -0.00016 -0.02587 D394 3.09274 0.00000 -0.00024 0.00030 0.00006 3.09280 D395 -3.13492 -0.00001 0.00003 -0.00029 -0.00026 -3.13518 D396 -0.01647 0.00000 0.00013 -0.00018 -0.00005 -0.01652 D397 -1.43654 -0.00001 0.00036 -0.00067 -0.00032 -1.43686 D398 0.64277 -0.00001 0.00036 -0.00070 -0.00034 0.64243 D399 2.76068 0.00000 0.00035 -0.00064 -0.00029 2.76039 D400 1.66766 0.00000 0.00059 -0.00058 0.00001 1.66767 D401 -2.53621 0.00000 0.00059 -0.00060 -0.00001 -2.53622 D402 -0.41830 0.00001 0.00058 -0.00054 0.00004 -0.41827 D403 1.73820 0.00000 0.00064 -0.00070 -0.00006 1.73813 D404 -2.46555 0.00000 0.00060 -0.00068 -0.00007 -2.46562 D405 -0.35195 0.00000 0.00060 -0.00063 -0.00003 -0.35198 D406 -1.37930 -0.00001 0.00053 -0.00082 -0.00029 -1.37959 D407 0.70014 -0.00001 0.00050 -0.00080 -0.00030 0.69984 D408 2.81374 0.00000 0.00050 -0.00075 -0.00026 2.81349 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.038311 0.001800 NO RMS Displacement 0.010020 0.001200 NO Predicted change in Energy=-8.631840D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 02:41:04 2016, MaxMem= 2147483648 cpu: 102.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.76D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.512234 0.140434 1.698927 2 15 0 3.397369 0.738108 1.251090 3 14 0 1.678123 -0.751365 1.114233 4 6 0 -1.192293 1.691286 2.480628 5 6 0 -2.510564 1.679418 3.011408 6 6 0 -3.039597 2.870097 3.530688 7 1 0 -4.056174 2.852927 3.924523 8 6 0 -2.325305 4.068066 3.545276 9 6 0 -1.029600 4.057098 3.022268 10 1 0 -0.444144 4.976840 3.019366 11 6 0 -0.452480 2.899860 2.490268 12 6 0 -3.406472 0.462092 3.042553 13 1 0 -3.126386 -0.220603 3.854180 14 1 0 -4.447848 0.767406 3.188904 15 1 0 -3.359791 -0.104608 2.108665 16 6 0 -2.943504 5.342111 4.072450 17 1 0 -3.370080 5.937610 3.250785 18 1 0 -3.752974 5.126584 4.781396 19 1 0 -2.194293 5.967351 4.575658 20 6 0 0.945709 2.983811 1.946156 21 1 0 0.993630 2.565577 0.938376 22 1 0 1.297273 4.020611 1.907808 23 1 0 1.644083 2.408324 2.568483 24 6 0 -0.870609 -1.172681 2.980068 25 6 0 -1.696281 -2.294991 2.758831 26 6 0 -1.825271 -3.258164 3.772004 27 1 0 -2.462802 -4.123673 3.586521 28 6 0 -1.168715 -3.144836 4.995149 29 6 0 -0.353137 -2.024041 5.197712 30 1 0 0.177405 -1.913756 6.144334 31 6 0 -0.182402 -1.039897 4.221026 32 6 0 -2.487496 -2.525881 1.496304 33 1 0 -2.125825 -1.930256 0.657357 34 1 0 -2.445119 -3.582347 1.205409 35 1 0 -3.543142 -2.265656 1.647050 36 6 0 -1.311350 -4.199144 6.068713 37 1 0 -0.350769 -4.701128 6.256084 38 1 0 -1.634069 -3.752737 7.019979 39 1 0 -2.044185 -4.962454 5.779458 40 6 0 0.739125 0.119711 4.533392 41 1 0 0.195868 1.073176 4.551687 42 1 0 1.215411 -0.027385 5.510050 43 1 0 1.536598 0.218295 3.781417 44 6 0 3.931567 2.412836 0.631429 45 6 0 3.317286 3.159961 -0.396324 46 6 0 3.775929 4.454405 -0.683640 47 1 0 3.287774 5.014988 -1.482833 48 6 0 4.843652 5.033437 -0.000170 49 6 0 5.463679 4.273579 0.999431 50 1 0 6.309511 4.696911 1.543302 51 6 0 5.028927 2.988472 1.337025 52 6 0 2.213041 2.622836 -1.268850 53 1 0 1.353588 3.307103 -1.275158 54 1 0 2.563519 2.520876 -2.304866 55 1 0 1.859873 1.642633 -0.942083 56 6 0 5.310158 6.437749 -0.309187 57 1 0 4.948672 7.148904 0.449378 58 1 0 6.407006 6.499197 -0.315465 59 1 0 4.937912 6.773296 -1.285523 60 6 0 5.762644 2.258090 2.443052 61 1 0 6.236724 1.338600 2.073783 62 1 0 6.539338 2.901307 2.875011 63 1 0 5.070371 1.954433 3.241128 64 6 0 4.756882 -0.429699 0.749816 65 6 0 5.185495 -1.403307 1.695809 66 6 0 6.172213 -2.329098 1.333147 67 1 0 6.484485 -3.073197 2.067110 68 6 0 6.776227 -2.318320 0.073538 69 6 0 6.379580 -1.327976 -0.828325 70 1 0 6.849278 -1.285625 -1.812108 71 6 0 5.386177 -0.388510 -0.524010 72 6 0 4.629772 -1.478903 3.103041 73 1 0 3.591012 -1.836619 3.105122 74 1 0 5.235099 -2.159909 3.715270 75 1 0 4.618724 -0.485837 3.571781 76 6 0 7.808734 -3.354387 -0.307916 77 1 0 8.366403 -3.702256 0.571549 78 1 0 7.331403 -4.235868 -0.764045 79 1 0 8.524133 -2.953082 -1.037738 80 6 0 5.038597 0.627539 -1.585610 81 1 0 5.409846 1.624893 -1.319267 82 1 0 5.478159 0.334922 -2.544974 83 1 0 3.955868 0.706577 -1.720130 84 1 0 -5.176189 6.354783 -3.403846 85 6 0 -5.292055 5.468002 -4.040407 86 6 0 -4.724945 4.237591 -3.370177 87 1 0 -4.775950 5.672444 -4.991253 88 1 0 -6.358652 5.339699 -4.268432 89 6 0 -3.742463 4.335879 -2.385164 90 6 0 -5.154560 2.956945 -3.726412 91 6 0 -3.182592 3.214508 -1.753370 92 1 0 -3.406286 5.325870 -2.073767 93 1 0 -5.928818 2.846180 -4.486796 94 6 0 -4.618399 1.802872 -3.145866 95 6 0 -3.612453 1.914810 -2.137794 96 6 0 -2.168510 3.501455 -0.668968 97 6 0 -5.156676 0.468755 -3.622923 98 15 0 -2.982656 0.277194 -1.529521 99 1 0 -1.140080 3.327598 -1.014048 100 1 0 -2.244541 4.548204 -0.347784 101 1 0 -2.304979 2.872319 0.216667 102 1 0 -5.708096 -0.052121 -2.828985 103 1 0 -5.831192 0.613192 -4.476055 104 1 0 -4.339521 -0.200979 -3.927306 105 14 0 -0.939024 0.514497 -0.514697 106 6 0 -4.392930 -0.467055 -0.582332 107 15 0 0.501419 -1.213834 -1.051849 108 6 0 -4.662107 -1.849027 -0.795315 109 6 0 -5.255674 0.271590 0.269738 110 6 0 1.654599 -0.876579 -2.465926 111 6 0 -0.082710 -2.969567 -1.387673 112 6 0 -5.744161 -2.452655 -0.148508 113 6 0 -3.801229 -2.708167 -1.689196 114 6 0 -6.329505 -0.382288 0.892385 115 6 0 -5.075587 1.740897 0.561731 116 6 0 2.801740 -1.717895 -2.558674 117 6 0 1.458773 0.134210 -3.445738 118 6 0 0.045291 -4.029163 -0.448098 119 6 0 -0.683213 -3.248873 -2.650228 120 1 0 -5.928625 -3.513771 -0.322035 121 6 0 -6.591051 -1.740118 0.706744 122 1 0 -2.794574 -2.833211 -1.276307 123 1 0 -4.238822 -3.707280 -1.806288 124 1 0 -3.677501 -2.254470 -2.680493 125 1 0 -6.977232 0.196522 1.552125 126 1 0 -5.385720 2.362799 -0.287067 127 1 0 -5.668883 2.029773 1.437779 128 1 0 -4.028974 1.979356 0.767326 129 6 0 3.701301 -1.535986 -3.612895 130 6 0 3.122915 -2.813557 -1.566429 131 6 0 2.418767 0.290862 -4.457133 132 6 0 0.258658 1.052637 -3.510736 133 6 0 -0.448669 -5.300853 -0.776719 134 6 0 0.727391 -3.904091 0.892090 135 6 0 -1.122209 -4.547259 -2.934121 136 6 0 -0.940752 -2.202248 -3.707473 137 6 0 -7.740835 -2.426039 1.408241 138 1 0 4.573318 -2.187447 -3.666005 139 6 0 3.541897 -0.528511 -4.564666 140 1 0 2.403846 -3.639292 -1.632714 141 1 0 4.129505 -3.203817 -1.749299 142 1 0 3.107882 -2.439362 -0.535258 143 1 0 2.262719 1.074203 -5.199378 144 1 0 0.280594 1.810451 -2.719813 145 1 0 0.237661 1.573893 -4.475995 146 1 0 -0.685925 0.510845 -3.405093 147 1 0 -0.350795 -6.097872 -0.039353 148 6 0 -1.031274 -5.588079 -2.010203 149 1 0 0.292370 -3.121738 1.518432 150 1 0 0.650879 -4.848137 1.445362 151 1 0 1.789961 -3.659673 0.776285 152 1 0 -1.577952 -4.736249 -3.906415 153 1 0 -0.012640 -1.837101 -4.160491 154 1 0 -1.571078 -2.618262 -4.502543 155 1 0 -1.472294 -1.346554 -3.273328 156 1 0 -8.363498 -2.983709 0.694362 157 1 0 -7.374506 -3.149479 2.152034 158 1 0 -8.378351 -1.700185 1.928352 159 6 0 4.575897 -0.307360 -5.642580 160 6 0 -1.571480 -6.962966 -2.326190 161 1 0 5.410454 0.299435 -5.257823 162 1 0 4.996817 -1.259658 -5.991042 163 1 0 4.149058 0.223403 -6.502963 164 1 0 -2.664440 -6.991401 -2.198741 165 1 0 -1.357193 -7.243655 -3.366026 166 1 0 -1.138047 -7.722039 -1.662918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304762 0.0219795 0.0205948 Leave Link 202 at Thu May 12 02:41:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5192621018 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= 166 NActive= 166 NUniq= 166 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= -0.4562291543 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0630329474 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 02:41:04 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.81D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2848625120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1868 1873 1893 1900 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 02:57:05 2016, MaxMem= 2147483648 cpu: 7651.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 02:57:06 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 -0.000293 0.000373 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19936140349 Leave Link 401 at Thu May 12 02:58:18 2016, MaxMem= 2147483648 cpu: 575.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89709329361 DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89709329361 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.97D-03 OVMax= 1.86D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -4739.89730421218 Delta-E= -0.000210918570 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89730421218 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 1.50D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01 0.980D+00 Coeff: 0.203D-01 0.980D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=6.94D-04 DE=-2.11D-04 OVMax= 1.89D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89797767625 Delta-E= -0.000673464070 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89797767625 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=6.94D-04 DE=-6.73D-04 OVMax= 4.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -4739.89777479297 Delta-E= 0.000202883275 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89797767625 IErMin= 1 ErrMin= 6.18D-05 ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 3.29D-05 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: 0.739D+00 0.261D+00 Coeff-En: 0.823D+00 0.177D+00 Coeff: 0.788D+00 0.212D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=1.27D-03 DE= 2.03D-04 OVMax= 3.57D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.03D-06 CP: 1.00D+00 8.93D-01 E= -4739.89801549947 Delta-E= -0.000240706497 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89801549947 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.338D-01 0.779D+00 Coeff: 0.188D+00 0.338D-01 0.779D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=6.10D-04 DE=-2.41D-04 OVMax= 7.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 8.95D-01 1.07D+00 E= -4739.89800989501 Delta-E= 0.000005604459 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89801549947 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-02-0.243D-01 0.660D+00 0.360D+00 Coeff: 0.427D-02-0.243D-01 0.660D+00 0.360D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.63D-04 DE= 5.60D-06 OVMax= 5.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.39D-07 CP: 1.00D+00 9.01D-01 1.08D+00 4.17D-01 E= -4739.89801805348 Delta-E= -0.000008158469 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89801805348 IErMin= 5 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02-0.196D-01 0.429D+00 0.257D+00 0.341D+00 Coeff: -0.749D-02-0.196D-01 0.429D+00 0.257D+00 0.341D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=5.64D-05 DE=-8.16D-06 OVMax= 1.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 9.04D-01 1.07D+00 4.46D-01 5.52D-01 E= -4739.89801846097 Delta-E= -0.000000407486 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89801846097 IErMin= 6 ErrMin= 2.34D-06 ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-02-0.114D-01 0.231D+00 0.141D+00 0.238D+00 0.407D+00 Coeff: -0.513D-02-0.114D-01 0.231D+00 0.141D+00 0.238D+00 0.407D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.98D-05 DE=-4.07D-07 OVMax= 6.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 9.04D-01 1.07D+00 4.31D-01 6.02D-01 CP: 6.50D-01 E= -4739.89801848567 Delta-E= -0.000000024709 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89801848567 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02-0.516D-02 0.954D-01 0.594D-01 0.121D+00 0.336D+00 Coeff-Com: 0.396D+00 Coeff: -0.243D-02-0.516D-02 0.954D-01 0.594D-01 0.121D+00 0.336D+00 Coeff: 0.396D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=1.02D-05 DE=-2.47D-08 OVMax= 3.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 9.04D-01 1.08D+00 4.33D-01 5.73D-01 CP: 7.12D-01 5.82D-01 E= -4739.89801849426 Delta-E= -0.000000008582 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89801849426 IErMin= 8 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 7.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-03-0.183D-02 0.301D-01 0.192D-01 0.469D-01 0.171D+00 Coeff-Com: 0.295D+00 0.440D+00 Coeff: -0.890D-03-0.183D-02 0.301D-01 0.192D-01 0.469D-01 0.171D+00 Coeff: 0.295D+00 0.440D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.19D-06 DE=-8.58D-09 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 9.04D-01 1.07D+00 4.33D-01 5.80D-01 CP: 7.04D-01 6.37D-01 6.34D-01 E= -4739.89801849592 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89801849592 IErMin= 9 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03-0.596D-03 0.856D-02 0.567D-02 0.165D-01 0.737D-01 Coeff-Com: 0.150D+00 0.299D+00 0.448D+00 Coeff: -0.306D-03-0.596D-03 0.856D-02 0.567D-02 0.165D-01 0.737D-01 Coeff: 0.150D+00 0.299D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.59D-09 MaxDP=1.20D-06 DE=-1.66D-09 OVMax= 4.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.09D-09 CP: 1.00D+00 9.04D-01 1.08D+00 4.34D-01 5.80D-01 CP: 7.06D-01 6.29D-01 6.81D-01 6.34D-01 E= -4739.89801849563 Delta-E= 0.000000000284 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.89801849592 IErMin=10 ErrMin= 7.91D-08 ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03-0.227D-03 0.284D-02 0.198D-02 0.689D-02 0.349D-01 Coeff-Com: 0.768D-01 0.170D+00 0.334D+00 0.373D+00 Coeff: -0.130D-03-0.227D-03 0.284D-02 0.198D-02 0.689D-02 0.349D-01 Coeff: 0.768D-01 0.170D+00 0.334D+00 0.373D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=4.84D-07 DE= 2.84D-10 OVMax= 1.88D-06 SCF Done: E(RB97D) = -4739.89801850 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0031 KE= 4.725047022927D+03 PE=-4.486290647378D+04 EE= 1.852689839941D+04 Leave Link 502 at Thu May 12 03:13:38 2016, MaxMem= 2147483648 cpu: 7276.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 03:13:42 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 03:13:42 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 03:16:29 2016, MaxMem= 2147483648 cpu: 1336.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.56197164D-01-4.23683555D-01-1.11004541D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000065291 -0.000066646 0.000050964 2 15 0.000040268 0.000004789 0.000032240 3 14 0.000032123 -0.000093353 0.000056560 4 6 -0.000113607 0.000047109 -0.000084860 5 6 0.000015865 -0.000029226 -0.000000323 6 6 0.000048675 0.000021728 0.000021057 7 1 0.000015763 0.000012421 -0.000004423 8 6 -0.000001951 0.000007391 -0.000024977 9 6 -0.000015192 0.000005128 -0.000001042 10 1 -0.000008976 -0.000010884 0.000001752 11 6 -0.000005186 -0.000010627 0.000029424 12 6 -0.000038965 -0.000018326 0.000018814 13 1 -0.000022454 0.000028961 -0.000030793 14 1 0.000029585 -0.000022019 -0.000008079 15 1 0.000004556 -0.000000920 0.000030936 16 6 -0.000012797 0.000022753 0.000022086 17 1 0.000016483 -0.000014691 0.000021861 18 1 0.000020029 0.000017401 -0.000018877 19 1 -0.000022509 -0.000010875 -0.000010650 20 6 0.000045060 0.000021161 -0.000013639 21 1 -0.000007026 0.000037695 0.000049668 22 1 0.000008797 -0.000031882 -0.000010141 23 1 -0.000038327 0.000018803 -0.000018504 24 6 0.000030661 -0.000102196 0.000039059 25 6 0.000049317 0.000042281 0.000017136 26 6 -0.000007463 0.000023912 0.000001679 27 1 0.000007920 0.000005363 0.000005491 28 6 0.000007712 -0.000005271 0.000017622 29 6 -0.000029585 -0.000035035 -0.000012281 30 1 -0.000004753 -0.000006462 -0.000011637 31 6 -0.000022809 0.000028948 -0.000049786 32 6 0.000004594 0.000014133 -0.000058097 33 1 -0.000019863 -0.000010001 0.000001711 34 1 -0.000009396 0.000028332 -0.000011152 35 1 0.000035762 -0.000012809 0.000008751 36 6 -0.000003133 -0.000028718 0.000020538 37 1 -0.000031156 0.000016711 0.000003188 38 1 0.000002019 -0.000014636 -0.000025905 39 1 0.000018871 0.000017093 0.000013443 40 6 0.000052005 0.000017718 0.000022405 41 1 0.000036189 -0.000026383 0.000005995 42 1 -0.000007624 0.000022617 -0.000033741 43 1 -0.000031350 0.000011658 0.000016006 44 6 -0.000045905 0.000057157 -0.000014870 45 6 -0.000005862 -0.000022259 -0.000013934 46 6 0.000013064 -0.000022933 0.000011752 47 1 0.000007613 -0.000005023 0.000012454 48 6 0.000002325 0.000000397 0.000015206 49 6 -0.000023836 0.000017010 -0.000018802 50 1 -0.000007382 -0.000009083 -0.000005772 51 6 -0.000014532 -0.000026627 -0.000022634 52 6 0.000026416 0.000028785 0.000006684 53 1 0.000041535 -0.000024544 0.000002525 54 1 -0.000010074 -0.000004856 0.000035402 55 1 0.000020033 0.000062817 -0.000021855 56 6 0.000013288 0.000032304 -0.000016165 57 1 0.000016360 -0.000023137 -0.000020750 58 1 -0.000028193 0.000000441 -0.000002519 59 1 0.000017009 -0.000005801 0.000028487 60 6 0.000038155 -0.000020037 0.000032487 61 1 -0.000006953 0.000030748 0.000025336 62 1 -0.000014043 -0.000033594 0.000000199 63 1 0.000029055 0.000012536 -0.000020696 64 6 0.000008532 -0.000063288 -0.000026906 65 6 -0.000029934 0.000013713 -0.000017906 66 6 0.000010396 -0.000003374 -0.000020842 67 1 -0.000001227 0.000009816 -0.000013483 68 6 -0.000009065 -0.000004910 -0.000009107 69 6 -0.000001204 -0.000010550 0.000035226 70 1 -0.000006095 -0.000008950 0.000012667 71 6 0.000014076 -0.000003674 0.000018147 72 6 -0.000028779 0.000012925 0.000036668 73 1 0.000031426 0.000007266 -0.000001422 74 1 -0.000036814 0.000019836 -0.000004367 75 1 0.000004807 -0.000034698 0.000001402 76 6 0.000031100 -0.000021254 -0.000009641 77 1 -0.000016470 0.000002758 -0.000028882 78 1 0.000009866 0.000022562 0.000011297 79 1 -0.000015182 -0.000021173 0.000023526 80 6 0.000018069 0.000015237 -0.000044333 81 1 -0.000017678 -0.000048259 -0.000023729 82 1 -0.000035847 0.000007719 0.000004025 83 1 0.000030237 -0.000004360 -0.000014097 84 1 -0.000003947 -0.000018404 -0.000023344 85 6 -0.000020493 0.000030736 -0.000004385 86 6 0.000011701 0.000009787 -0.000001914 87 1 -0.000011679 -0.000005547 0.000025820 88 1 0.000031278 0.000014297 0.000002938 89 6 -0.000027592 0.000001222 -0.000041096 90 6 0.000024612 0.000022161 0.000001977 91 6 0.000014955 -0.000022773 0.000021109 92 1 -0.000010773 -0.000009459 -0.000012415 93 1 0.000014068 0.000011834 0.000008793 94 6 0.000007578 0.000012460 0.000008537 95 6 0.000055364 0.000044070 -0.000022970 96 6 0.000002423 0.000010864 0.000060360 97 6 -0.000031823 -0.000051242 0.000021955 98 15 -0.000035352 -0.000018902 0.000052481 99 1 -0.000045820 0.000015719 0.000001091 100 1 0.000019811 -0.000030362 0.000003400 101 1 0.000011226 0.000021738 -0.000006337 102 1 0.000010979 -0.000003917 -0.000023272 103 1 0.000009377 -0.000023758 0.000032577 104 1 -0.000014528 0.000022592 0.000007132 105 14 -0.000131997 0.000088186 -0.000053326 106 6 -0.000045451 0.000018052 -0.000006343 107 15 0.000086251 -0.000071799 0.000002428 108 6 0.000043526 0.000006773 -0.000007879 109 6 0.000014110 -0.000009540 0.000013464 110 6 0.000049865 0.000039645 -0.000052557 111 6 -0.000049909 -0.000048353 -0.000055940 112 6 -0.000028901 0.000026170 -0.000001826 113 6 0.000010370 -0.000027131 -0.000012114 114 6 0.000015672 -0.000035870 -0.000016744 115 6 -0.000026192 0.000039415 -0.000037973 116 6 -0.000063886 0.000028890 0.000018718 117 6 -0.000005517 -0.000044412 -0.000039028 118 6 0.000004793 0.000031950 -0.000030942 119 6 0.000030542 0.000021424 0.000027804 120 1 -0.000001241 0.000018649 0.000004026 121 6 0.000010694 -0.000010988 0.000006929 122 1 -0.000063548 -0.000007104 -0.000017295 123 1 0.000027068 0.000023687 -0.000006833 124 1 0.000007850 -0.000020653 0.000011251 125 1 0.000001685 -0.000009277 -0.000012064 126 1 0.000036575 -0.000012598 0.000031355 127 1 0.000023194 0.000016159 -0.000035384 128 1 0.000005928 0.000021543 -0.000033197 129 6 0.000014306 0.000058405 -0.000016430 130 6 -0.000024577 -0.000034853 0.000047282 131 6 0.000024056 -0.000030741 0.000022255 132 6 -0.000039383 0.000057655 0.000037449 133 6 -0.000040649 -0.000004671 -0.000028289 134 6 0.000027055 0.000031572 0.000055578 135 6 0.000055183 -0.000037507 0.000032754 136 6 -0.000031840 0.000003932 -0.000036573 137 6 -0.000029826 -0.000003396 0.000020088 138 1 -0.000009082 0.000007235 -0.000015409 139 6 0.000030225 0.000013769 0.000008657 140 1 0.000029881 0.000014941 0.000010300 141 1 -0.000045277 -0.000018695 0.000020761 142 1 -0.000009689 -0.000017893 -0.000001440 143 1 0.000018888 -0.000012044 0.000005638 144 1 -0.000040613 -0.000054412 -0.000073202 145 1 -0.000015944 0.000009298 0.000057508 146 1 0.000025065 0.000042007 0.000015336 147 1 -0.000008567 0.000001247 -0.000022828 148 6 -0.000022488 0.000004097 -0.000018798 149 1 -0.000002275 0.000011950 0.000023646 150 1 0.000021931 0.000044391 0.000007361 151 1 -0.000030748 0.000017135 0.000007490 152 1 -0.000003924 -0.000011784 0.000024645 153 1 -0.000034717 -0.000017514 0.000008669 154 1 0.000017576 0.000039689 0.000016907 155 1 0.000006873 -0.000073319 0.000002379 156 1 0.000009389 0.000020573 0.000022120 157 1 -0.000012685 0.000022240 -0.000026523 158 1 0.000010976 -0.000023208 -0.000008506 159 6 0.000015347 -0.000009984 -0.000041404 160 6 -0.000008499 -0.000029839 -0.000011558 161 1 -0.000027084 -0.000018082 -0.000010632 162 1 -0.000006968 0.000028326 0.000005130 163 1 0.000017492 -0.000019038 0.000019080 164 1 0.000027307 0.000001002 0.000001198 165 1 -0.000014500 0.000003345 0.000031528 166 1 -0.000016773 0.000013452 -0.000021392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131997 RMS 0.000028213 Leave Link 716 at Thu May 12 03:16:29 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000414545 RMS 0.000045167 Search for a local minimum. Step number 28 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45167D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 DE= -1.07D-05 DEPred=-8.63D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.0000D-01 5.7660D-02 Trust test= 1.24D+00 RLast= 1.92D-02 DXMaxT set to 1.19D-01 ITU= 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00442 0.00520 0.00528 0.00534 Eigenvalues --- 0.00538 0.00543 0.00562 0.00574 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00580 0.00585 Eigenvalues --- 0.00587 0.00590 0.00592 0.00597 0.00600 Eigenvalues --- 0.00608 0.00622 0.00629 0.00649 0.00674 Eigenvalues --- 0.00773 0.00897 0.01042 0.01102 0.01154 Eigenvalues --- 0.01159 0.01163 0.01193 0.01222 0.01232 Eigenvalues --- 0.01245 0.01258 0.01271 0.01278 0.01289 Eigenvalues --- 0.01305 0.01315 0.01317 0.01330 0.01341 Eigenvalues --- 0.01346 0.01366 0.01388 0.01394 0.01434 Eigenvalues --- 0.01452 0.01457 0.01463 0.01467 0.01471 Eigenvalues --- 0.01472 0.01479 0.01489 0.01512 0.01581 Eigenvalues --- 0.01634 0.01674 0.01731 0.01756 0.01776 Eigenvalues --- 0.01811 0.01820 0.01866 0.01897 0.01904 Eigenvalues --- 0.01908 0.01921 0.01936 0.01955 0.02001 Eigenvalues --- 0.02021 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02032 0.02034 0.02034 0.02035 0.02036 Eigenvalues --- 0.02036 0.02040 0.02047 0.02048 0.02050 Eigenvalues --- 0.02053 0.02054 0.02056 0.02059 0.02061 Eigenvalues --- 0.02063 0.02065 0.02075 0.02078 0.02101 Eigenvalues --- 0.02788 0.03190 0.03217 0.03617 0.04018 Eigenvalues --- 0.04668 0.05301 0.05725 0.06080 0.06321 Eigenvalues --- 0.06814 0.06895 0.06939 0.06971 0.06976 Eigenvalues --- 0.06990 0.07013 0.07037 0.07049 0.07051 Eigenvalues --- 0.07059 0.07063 0.07066 0.07067 0.07067 Eigenvalues --- 0.07068 0.07074 0.07076 0.07081 0.07085 Eigenvalues --- 0.07087 0.07106 0.07111 0.07114 0.07124 Eigenvalues --- 0.07131 0.07133 0.07135 0.07143 0.07148 Eigenvalues --- 0.07148 0.07149 0.07153 0.07155 0.07163 Eigenvalues --- 0.07165 0.07173 0.07184 0.07185 0.07191 Eigenvalues --- 0.07210 0.07216 0.07219 0.07245 0.07274 Eigenvalues --- 0.07291 0.07316 0.07399 0.07568 0.08028 Eigenvalues --- 0.08151 0.09112 0.09866 0.10476 0.11227 Eigenvalues --- 0.11729 0.12238 0.13135 0.14606 0.15182 Eigenvalues --- 0.15445 0.15590 0.15829 0.15884 0.15943 Eigenvalues --- 0.15970 0.15981 0.15991 0.15993 0.15994 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16010 0.16014 0.16019 0.16021 Eigenvalues --- 0.16027 0.16036 0.16046 0.16109 0.16151 Eigenvalues --- 0.16292 0.16328 0.16391 0.16596 0.17361 Eigenvalues --- 0.18738 0.20634 0.20834 0.20967 0.21223 Eigenvalues --- 0.21257 0.21600 0.21763 0.22055 0.22205 Eigenvalues --- 0.23007 0.23260 0.23385 0.23423 0.23434 Eigenvalues --- 0.23438 0.23462 0.23464 0.23465 0.23470 Eigenvalues --- 0.23477 0.23478 0.23482 0.23488 0.23494 Eigenvalues --- 0.23504 0.23606 0.23824 0.23911 0.24520 Eigenvalues --- 0.24600 0.24746 0.24848 0.24926 0.24961 Eigenvalues --- 0.24977 0.24979 0.24980 0.24981 0.24984 Eigenvalues --- 0.24986 0.24988 0.24989 0.24991 0.24993 Eigenvalues --- 0.24993 0.24994 0.24995 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.24998 0.24998 0.24999 Eigenvalues --- 0.25037 0.25185 0.25677 0.26149 0.26828 Eigenvalues --- 0.29922 0.30257 0.30400 0.30536 0.30584 Eigenvalues --- 0.30605 0.30615 0.30720 0.30785 0.30824 Eigenvalues --- 0.30891 0.30925 0.30931 0.30938 0.30942 Eigenvalues --- 0.30949 0.30974 0.31001 0.31029 0.31061 Eigenvalues --- 0.31089 0.31236 0.31353 0.31615 0.31988 Eigenvalues --- 0.32628 0.33138 0.33284 0.33300 0.33314 Eigenvalues --- 0.33331 0.33340 0.33344 0.33358 0.33389 Eigenvalues --- 0.33435 0.33459 0.33488 0.33508 0.33509 Eigenvalues --- 0.33516 0.33522 0.33567 0.33573 0.33582 Eigenvalues --- 0.33583 0.33594 0.33604 0.33615 0.33622 Eigenvalues --- 0.33628 0.33632 0.33652 0.33653 0.33654 Eigenvalues --- 0.33656 0.33669 0.33676 0.33677 0.33692 Eigenvalues --- 0.33706 0.33708 0.33712 0.33717 0.33720 Eigenvalues --- 0.33722 0.33731 0.33737 0.33741 0.33743 Eigenvalues --- 0.33746 0.33749 0.33754 0.33757 0.33762 Eigenvalues --- 0.33771 0.33774 0.33778 0.33789 0.33799 Eigenvalues --- 0.33807 0.33809 0.33818 0.33843 0.33878 Eigenvalues --- 0.33921 0.33940 0.33952 0.33954 0.33985 Eigenvalues --- 0.34011 0.34020 0.34168 0.34277 0.34312 Eigenvalues --- 0.34405 0.34440 0.34447 0.34454 0.34464 Eigenvalues --- 0.34469 0.34473 0.34474 0.34476 0.34481 Eigenvalues --- 0.34511 0.34525 0.34532 0.34537 0.34542 Eigenvalues --- 0.34587 0.34623 0.35103 0.35717 0.36569 Eigenvalues --- 0.37757 0.38085 0.38543 0.38900 0.39155 Eigenvalues --- 0.39235 0.39308 0.39471 0.39679 0.39707 Eigenvalues --- 0.39769 0.39810 0.40282 0.40531 0.41394 Eigenvalues --- 0.42232 0.42392 0.42402 0.42454 0.42531 Eigenvalues --- 0.42677 0.42830 0.43407 0.43505 0.43948 Eigenvalues --- 0.44051 0.44125 0.44174 0.44205 0.44328 Eigenvalues --- 0.44491 0.44527 0.44599 0.44633 0.44654 Eigenvalues --- 0.44675 0.44695 0.44712 0.45018 0.45167 Eigenvalues --- 0.45239 0.45328 0.45329 0.45408 0.45420 Eigenvalues --- 0.45451 0.45499 0.46968 0.48372 0.52231 Eigenvalues --- 0.56339 0.61311 0.84402 0.86224 0.96863 Eigenvalues --- 1.06776 1.11493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.56693125D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.97D-05 SmlDif= 1.00D-05 RMS Error= 0.7323927374D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.72873 0.11603 0.08428 0.05335 0.01761 Iteration 1 RMS(Cart)= 0.00420911 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 2.07D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60366 0.00002 0.00019 -0.00012 0.00007 4.60373 R2 3.52457 0.00009 0.00005 0.00026 0.00031 3.52488 R3 3.53234 -0.00002 -0.00006 0.00025 0.00019 3.53252 R4 4.31843 0.00008 0.00000 0.00047 0.00047 4.31890 R5 4.30637 0.00005 0.00012 0.00005 0.00017 4.30653 R6 3.52223 0.00008 -0.00002 0.00034 0.00031 3.52254 R7 3.51678 0.00004 0.00004 0.00002 0.00007 3.51685 R8 4.73957 -0.00001 0.00020 0.00014 0.00034 4.73990 R9 2.68561 0.00001 0.00004 -0.00005 -0.00001 2.68560 R10 2.67786 0.00005 0.00007 -0.00008 -0.00002 2.67784 R11 2.65050 0.00002 0.00005 -0.00009 -0.00004 2.65046 R12 2.85686 0.00003 0.00002 -0.00001 0.00002 2.85688 R13 2.06043 -0.00002 0.00003 -0.00011 -0.00008 2.06035 R14 2.63585 -0.00003 0.00005 -0.00019 -0.00014 2.63571 R15 2.64056 -0.00004 0.00006 -0.00024 -0.00018 2.64037 R16 2.85547 0.00002 0.00003 -0.00005 -0.00002 2.85545 R17 2.06032 -0.00002 0.00002 -0.00009 -0.00007 2.06024 R18 2.64244 0.00001 0.00006 -0.00015 -0.00009 2.64234 R19 2.83965 0.00000 0.00002 -0.00001 0.00001 2.83966 R20 2.07290 -0.00005 0.00002 -0.00016 -0.00014 2.07276 R21 2.06931 -0.00004 0.00001 -0.00009 -0.00008 2.06924 R22 2.06618 -0.00002 0.00001 -0.00008 -0.00007 2.06611 R23 2.08018 -0.00003 0.00001 -0.00009 -0.00008 2.08010 R24 2.07380 -0.00003 0.00001 -0.00009 -0.00008 2.07372 R25 2.07480 -0.00003 0.00001 -0.00009 -0.00008 2.07472 R26 2.06390 -0.00006 0.00001 -0.00014 -0.00013 2.06377 R27 2.07011 -0.00003 0.00001 -0.00008 -0.00007 2.07004 R28 2.07544 -0.00005 0.00000 -0.00008 -0.00008 2.07535 R29 2.66596 -0.00009 0.00004 -0.00016 -0.00013 2.66583 R30 2.69327 -0.00003 0.00004 -0.00011 -0.00007 2.69320 R31 2.65294 -0.00001 0.00005 -0.00016 -0.00011 2.65283 R32 2.84923 0.00004 0.00003 0.00000 0.00003 2.84926 R33 2.06141 -0.00001 0.00002 -0.00008 -0.00006 2.06135 R34 2.63208 0.00000 0.00007 -0.00021 -0.00014 2.63194 R35 2.64722 0.00000 0.00005 -0.00017 -0.00012 2.64711 R36 2.85621 0.00002 0.00003 -0.00005 -0.00002 2.85619 R37 2.06122 -0.00001 0.00002 -0.00010 -0.00007 2.06114 R38 2.63995 0.00004 0.00006 -0.00009 -0.00003 2.63991 R39 2.86060 0.00005 0.00002 0.00008 0.00010 2.86070 R40 2.06093 -0.00001 0.00002 -0.00010 -0.00008 2.06086 R41 2.07228 -0.00002 0.00000 -0.00006 -0.00006 2.07222 R42 2.07425 -0.00004 0.00002 -0.00014 -0.00012 2.07413 R43 2.07854 -0.00003 0.00001 -0.00010 -0.00009 2.07845 R44 2.07727 -0.00003 0.00001 -0.00008 -0.00008 2.07719 R45 2.07298 -0.00003 0.00001 -0.00009 -0.00008 2.07291 R46 2.07402 -0.00004 0.00002 -0.00014 -0.00012 2.07390 R47 2.07211 -0.00004 0.00001 -0.00009 -0.00009 2.07203 R48 2.07969 -0.00003 0.00002 -0.00012 -0.00011 2.07958 R49 2.66700 -0.00001 0.00004 -0.00010 -0.00006 2.66694 R50 2.69471 0.00003 0.00007 -0.00014 -0.00007 2.69464 R51 2.65134 -0.00001 0.00005 -0.00015 -0.00010 2.65124 R52 2.84663 -0.00009 0.00004 -0.00028 -0.00024 2.84639 R53 2.06254 -0.00001 0.00002 -0.00010 -0.00007 2.06246 R54 2.63374 -0.00003 0.00005 -0.00019 -0.00014 2.63360 R55 2.64630 -0.00005 0.00005 -0.00022 -0.00017 2.64614 R56 2.85668 0.00002 0.00003 -0.00006 -0.00003 2.85666 R57 2.06183 -0.00001 0.00002 -0.00009 -0.00007 2.06176 R58 2.64189 0.00000 0.00005 -0.00014 -0.00009 2.64180 R59 2.86285 0.00005 0.00005 -0.00001 0.00004 2.86289 R60 2.07605 -0.00005 0.00001 -0.00012 -0.00011 2.07594 R61 2.07574 -0.00004 0.00001 -0.00011 -0.00010 2.07564 R62 2.06344 -0.00007 0.00001 -0.00015 -0.00015 2.06329 R63 2.08027 -0.00003 0.00001 -0.00009 -0.00008 2.08019 R64 2.07602 -0.00003 0.00001 -0.00009 -0.00008 2.07595 R65 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0.00000 0.00026 -0.00081 -0.00055 -3.00869 D378 2.24779 -0.00001 0.00024 -0.00105 -0.00081 2.24698 D379 -1.95732 -0.00001 0.00024 -0.00108 -0.00084 -1.95816 D380 0.14065 -0.00001 0.00023 -0.00106 -0.00083 0.13982 D381 -0.02881 0.00000 0.00000 0.00009 0.00010 -0.02871 D382 3.07706 0.00001 -0.00005 0.00059 0.00054 3.07760 D383 -3.13316 -0.00001 0.00015 -0.00079 -0.00064 -3.13380 D384 -0.02729 0.00000 0.00009 -0.00030 -0.00020 -0.02749 D385 -0.00515 0.00000 -0.00008 0.00029 0.00021 -0.00495 D386 -3.11088 -0.00001 -0.00002 -0.00021 -0.00023 -3.11111 D387 -3.12289 0.00000 -0.00006 0.00013 0.00007 -3.12283 D388 0.05457 -0.00001 -0.00001 -0.00037 -0.00038 0.05420 D389 -0.00761 -0.00001 -0.00006 0.00007 0.00001 -0.00760 D390 -3.12620 0.00000 -0.00004 0.00007 0.00003 -3.12617 D391 -3.12649 -0.00001 0.00000 0.00011 0.00011 -3.12638 D392 0.03811 0.00000 0.00002 0.00011 0.00012 0.03823 D393 -0.02587 0.00000 -0.00006 0.00002 -0.00005 -0.02592 D394 3.09280 -0.00001 -0.00008 0.00002 -0.00006 3.09273 D395 -3.13518 0.00001 0.00004 0.00016 0.00020 -3.13498 D396 -0.01652 0.00001 0.00003 0.00016 0.00019 -0.01633 D397 -1.43686 -0.00001 0.00020 -0.00086 -0.00066 -1.43752 D398 0.64243 -0.00001 0.00020 -0.00089 -0.00068 0.64175 D399 2.76039 0.00000 0.00019 -0.00081 -0.00062 2.75977 D400 1.66767 0.00000 0.00014 -0.00035 -0.00021 1.66746 D401 -2.53622 0.00000 0.00014 -0.00037 -0.00023 -2.53645 D402 -0.41827 0.00000 0.00013 -0.00030 -0.00017 -0.41843 D403 1.73813 -0.00001 0.00020 -0.00075 -0.00055 1.73758 D404 -2.46562 -0.00001 0.00019 -0.00075 -0.00056 -2.46618 D405 -0.35198 0.00000 0.00018 -0.00068 -0.00050 -0.35248 D406 -1.37959 0.00000 0.00021 -0.00075 -0.00054 -1.38012 D407 0.69984 0.00000 0.00021 -0.00075 -0.00054 0.69930 D408 2.81349 0.00000 0.00020 -0.00068 -0.00048 2.81300 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020658 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-2.396998D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 03:16:39 2016, MaxMem= 2147483648 cpu: 72.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.64D-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 15 0 -0.511932 0.143871 1.698489 2 15 0 3.398917 0.739951 1.249610 3 14 0 1.678456 -0.748417 1.114510 4 6 0 -1.193132 1.695482 2.478079 5 6 0 -2.511485 1.683671 3.008641 6 6 0 -3.040660 2.874567 3.527223 7 1 0 -4.057284 2.857534 3.920817 8 6 0 -2.326605 4.072597 3.541435 9 6 0 -1.030754 4.061472 3.019054 10 1 0 -0.445323 4.981185 3.016156 11 6 0 -0.453454 2.904129 2.487610 12 6 0 -3.407401 0.466359 3.040468 13 1 0 -3.128132 -0.215297 3.853148 14 1 0 -4.448908 0.771760 3.185391 15 1 0 -3.359805 -0.101498 2.107373 16 6 0 -2.945056 5.346756 4.068011 17 1 0 -3.371082 5.942086 3.245995 18 1 0 -3.754952 5.131482 4.776485 19 1 0 -2.196175 5.972078 4.571521 20 6 0 0.945057 2.988048 1.944304 21 1 0 0.993534 2.569992 0.936551 22 1 0 1.296772 4.024765 1.906130 23 1 0 1.642970 2.412493 2.567008 24 6 0 -0.868640 -1.167720 2.981800 25 6 0 -1.694033 -2.290562 2.762665 26 6 0 -1.821665 -3.252613 3.776996 27 1 0 -2.459030 -4.118548 3.593126 28 6 0 -1.163903 -3.137749 4.999266 29 6 0 -0.348493 -2.016519 5.199660 30 1 0 0.183119 -1.905132 6.145509 31 6 0 -0.179109 -1.033325 4.221808 32 6 0 -2.486449 -2.523272 1.501208 33 1 0 -2.127065 -1.927463 0.661463 34 1 0 -2.442712 -3.579742 1.210649 35 1 0 -3.542261 -2.264822 1.653361 36 6 0 -1.305230 -4.190828 6.074195 37 1 0 -0.344213 -4.691772 6.261850 38 1 0 -1.627937 -3.743532 7.025000 39 1 0 -2.037533 -4.955081 5.786243 40 6 0 0.742734 0.126689 4.531993 41 1 0 0.199369 1.080006 4.550869 42 1 0 1.220825 -0.019749 5.507816 43 1 0 1.538784 0.225238 3.778587 44 6 0 3.934828 2.414352 0.630046 45 6 0 3.321385 3.162809 -0.397197 46 6 0 3.781503 4.456836 -0.683771 47 1 0 3.293791 5.018512 -1.482414 48 6 0 4.849959 5.034217 -0.000200 49 6 0 5.469277 4.272998 0.998679 50 1 0 6.315699 4.694952 1.542633 51 6 0 5.033120 2.988228 1.335550 52 6 0 2.216353 2.627905 -1.269872 53 1 0 1.358409 3.313966 -1.276481 54 1 0 2.566889 2.525092 -2.305729 55 1 0 1.861062 1.648525 -0.943204 56 6 0 5.318058 6.438148 -0.308470 57 1 0 4.957858 7.149202 0.450738 58 1 0 6.414935 6.498271 -0.315234 59 1 0 4.945792 6.774867 -1.284345 60 6 0 5.766196 2.256481 2.441130 61 1 0 6.239065 1.336606 2.071422 62 1 0 6.543754 2.898472 2.873251 63 1 0 5.073781 1.953357 3.239212 64 6 0 4.756718 -0.429453 0.747286 65 6 0 5.184124 -1.404013 1.692763 66 6 0 6.168835 -2.331558 1.329276 67 1 0 6.480392 -3.076193 2.062938 68 6 0 6.771624 -2.321986 0.069150 69 6 0 6.375791 -1.331142 -0.832420 70 1 0 6.844349 -1.290023 -1.816754 71 6 0 5.384568 -0.389714 -0.527234 72 6 0 4.628941 -1.479008 3.100253 73 1 0 3.589336 -1.834130 3.102507 74 1 0 5.232707 -2.161904 3.711839 75 1 0 4.620552 -0.486282 3.569647 76 6 0 7.801886 -3.359925 -0.313220 77 1 0 8.359541 -3.709006 0.565717 78 1 0 7.322542 -4.240385 -0.769105 79 1 0 8.517494 -2.959946 -1.043505 80 6 0 5.036813 0.626001 -1.589125 81 1 0 5.410401 1.622843 -1.324475 82 1 0 5.473748 0.331670 -2.549140 83 1 0 3.954008 0.706979 -1.721642 84 1 0 -5.178509 6.349265 -3.412664 85 6 0 -5.294135 5.461572 -4.047924 86 6 0 -4.726848 4.232219 -3.375946 87 1 0 -4.777991 5.664761 -4.998968 88 1 0 -6.360643 5.332805 -4.275909 89 6 0 -3.744679 4.332063 -2.390886 90 6 0 -5.156121 2.951046 -3.730434 91 6 0 -3.184627 3.211741 -1.757410 92 1 0 -3.408934 5.322554 -2.080767 93 1 0 -5.930279 2.839107 -4.490689 94 6 0 -4.619990 1.797915 -3.148098 95 6 0 -3.614002 1.911454 -2.140250 96 6 0 -2.171064 3.500486 -0.672979 97 6 0 -5.158212 0.463034 -3.623166 98 15 0 -2.984017 0.274774 -1.529542 99 1 0 -1.142477 3.327309 -1.017755 100 1 0 -2.247992 4.547383 -0.352640 101 1 0 -2.307031 2.872018 0.213158 102 1 0 -5.708662 -0.057274 -2.828264 103 1 0 -5.833576 0.606151 -4.475795 104 1 0 -4.341061 -0.206626 -3.927603 105 14 0 -0.940250 0.514404 -0.515690 106 6 0 -4.394096 -0.468642 -0.581436 107 15 0 0.501007 -1.214022 -1.050701 108 6 0 -4.662541 -1.851151 -0.791922 109 6 0 -5.257176 0.271130 0.269153 110 6 0 1.653068 -0.878215 -2.466120 111 6 0 -0.082320 -2.970832 -1.382884 112 6 0 -5.744428 -2.453999 -0.144197 113 6 0 -3.801536 -2.711711 -1.684365 114 6 0 -6.330538 -0.382191 0.893093 115 6 0 -5.078007 1.741243 0.557665 116 6 0 2.799711 -1.720086 -2.559580 117 6 0 1.456325 0.131787 -3.446502 118 6 0 0.047045 -4.027967 -0.440831 119 6 0 -0.683347 -3.253639 -2.644355 120 1 0 -5.928535 -3.515423 -0.315949 121 6 0 -6.591466 -1.740407 0.709913 122 1 0 -2.794810 -2.835627 -1.271467 123 1 0 -4.238707 -3.711206 -1.799410 124 1 0 -3.678175 -2.260067 -2.676603 125 1 0 -6.978685 0.197508 1.551565 126 1 0 -5.388211 2.360957 -0.292589 127 1 0 -5.671488 2.032026 1.432899 128 1 0 -4.031532 1.980742 0.762724 129 6 0 3.698234 -1.538998 -3.614829 130 6 0 3.121276 -2.815801 -1.567418 131 6 0 2.415195 0.287300 -4.459105 132 6 0 0.256239 1.050429 -3.510546 133 6 0 -0.445883 -5.300898 -0.766123 134 6 0 0.729746 -3.898673 0.898732 135 6 0 -1.121197 -4.553143 -2.924813 136 6 0 -0.942845 -2.209819 -3.703894 137 6 0 -7.741002 -2.425521 1.412571 138 1 0 4.569780 -2.190959 -3.668755 139 6 0 3.538035 -0.532287 -4.567172 140 1 0 2.402019 -3.641317 -1.633055 141 1 0 4.127533 -3.206480 -1.750917 142 1 0 3.107148 -2.441636 -0.536259 143 1 0 2.258566 1.069996 -5.201845 144 1 0 0.278786 1.808248 -2.719774 145 1 0 0.234320 1.571766 -4.475664 146 1 0 -0.688291 0.508707 -3.403917 147 1 0 -0.346820 -6.096083 -0.027005 148 6 0 -1.028838 -5.591628 -1.998534 149 1 0 0.294132 -3.115270 1.523304 150 1 0 0.654825 -4.841273 1.454583 151 1 0 1.791898 -3.653163 0.781787 152 1 0 -1.577445 -4.744930 -3.896270 153 1 0 -0.015591 -1.845391 -4.159035 154 1 0 -1.574004 -2.627944 -4.497132 155 1 0 -1.474180 -1.353344 -3.271128 156 1 0 -8.363851 -2.984075 0.699606 157 1 0 -7.374428 -3.148032 2.157075 158 1 0 -8.378405 -1.699146 1.932006 159 6 0 4.570662 -0.312471 -5.646664 160 6 0 -1.567942 -6.967754 -2.310919 161 1 0 5.405614 0.294812 -5.263669 162 1 0 4.991221 -1.265114 -5.994481 163 1 0 4.142816 0.217208 -6.507161 164 1 0 -2.660698 -6.996987 -2.182277 165 1 0 -1.354487 -7.250591 -3.350298 166 1 0 -1.133127 -7.724909 -1.646429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304716 0.0219769 0.0205914 Leave Link 202 at Thu May 12 03:16:39 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.5494159878 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= 166 NActive= 166 NUniq= 166 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= -0.4560480639 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.0933679239 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 03:16:40 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2853069037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1855 1861 1864 1869 1886 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 03:32:41 2016, MaxMem= 2147483648 cpu: 7664.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 03:32:43 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000567 -0.000164 0.000008 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= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19989771190 Leave Link 401 at Thu May 12 03:33:55 2016, MaxMem= 2147483648 cpu: 574.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89722859968 DIIS: error= 9.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89722859968 IErMin= 1 ErrMin= 9.71D-05 ErrMax= 9.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 4.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.94D-03 OVMax= 1.66D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -4739.89729514554 Delta-E= -0.000066545861 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89729514554 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 4.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01 0.947D+00 Coeff: 0.529D-01 0.947D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=7.42D-04 DE=-6.65D-05 OVMax= 2.03D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89798178275 Delta-E= -0.000686637210 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89798178275 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=7.42D-04 DE=-6.87D-04 OVMax= 5.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -4739.89779937526 Delta-E= 0.000182407497 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89798178275 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 3.00D-05 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 Coeff-Com: 0.739D+00 0.261D+00 Coeff-En: 0.823D+00 0.177D+00 Coeff: 0.787D+00 0.213D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=1.43D-03 DE= 1.82D-04 OVMax= 3.97D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.07D-06 CP: 1.00D+00 8.90D-01 E= -4739.89801715826 Delta-E= -0.000217783007 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89801715826 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D+00 0.413D-01 0.803D+00 Coeff: 0.156D+00 0.413D-01 0.803D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=7.71D-04 DE=-2.18D-04 OVMax= 8.17D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 8.92D-01 1.08D+00 E= -4739.89801182849 Delta-E= 0.000005329770 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4739.89801715826 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02-0.982D-02 0.660D+00 0.352D+00 Coeff: -0.214D-02-0.982D-02 0.660D+00 0.352D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=3.93D-04 DE= 5.33D-06 OVMax= 5.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 9.02D-01 1.06D+00 3.85D-01 E= -4739.89801905588 Delta-E= -0.000007227391 Rises=F Damp=F DIIS: error= 7.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89801905588 IErMin= 5 ErrMin= 7.77D-06 ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-02-0.925D-02 0.438D+00 0.253D+00 0.327D+00 Coeff: -0.820D-02-0.925D-02 0.438D+00 0.253D+00 0.327D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.67D-05 DE=-7.23D-06 OVMax= 1.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 9.03D-01 1.05D+00 4.12D-01 6.08D-01 E= -4739.89801934847 Delta-E= -0.000000292588 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89801934847 IErMin= 6 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02-0.554D-02 0.215D+00 0.128D+00 0.227D+00 0.441D+00 Coeff: -0.481D-02-0.554D-02 0.215D+00 0.128D+00 0.227D+00 0.441D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.61D-05 DE=-2.93D-07 OVMax= 5.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.16D-08 CP: 1.00D+00 9.03D-01 1.06D+00 4.04D-01 6.51D-01 CP: 6.68D-01 E= -4739.89801936474 Delta-E= -0.000000016273 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89801936474 IErMin= 7 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02-0.260D-02 0.782D-01 0.492D-01 0.112D+00 0.359D+00 Coeff-Com: 0.406D+00 Coeff: -0.199D-02-0.260D-02 0.782D-01 0.492D-01 0.112D+00 0.359D+00 Coeff: 0.406D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=8.77D-06 DE=-1.63D-08 OVMax= 3.08D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 9.03D-01 1.06D+00 4.07D-01 6.25D-01 CP: 7.35D-01 5.51D-01 E= -4739.89801937075 Delta-E= -0.000000006010 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89801937075 IErMin= 8 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-03-0.115D-02 0.285D-01 0.188D-01 0.513D-01 0.204D+00 Coeff-Com: 0.306D+00 0.394D+00 Coeff: -0.823D-03-0.115D-02 0.285D-01 0.188D-01 0.513D-01 0.204D+00 Coeff: 0.306D+00 0.394D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.44D-06 DE=-6.01D-09 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 9.03D-01 1.06D+00 4.08D-01 6.31D-01 CP: 7.18D-01 6.29D-01 5.69D-01 E= -4739.89801937218 Delta-E= -0.000000001426 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.89801937218 IErMin= 9 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 9.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03-0.392D-03 0.803D-02 0.565D-02 0.186D-01 0.861D-01 Coeff-Com: 0.149D+00 0.291D+00 0.442D+00 Coeff: -0.292D-03-0.392D-03 0.803D-02 0.565D-02 0.186D-01 0.861D-01 Coeff: 0.149D+00 0.291D+00 0.442D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=9.31D-07 DE=-1.43D-09 OVMax= 4.12D-06 SCF Done: E(RB97D) = -4739.89801937 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0031 KE= 4.725054886240D+03 PE=-4.486097478813D+04 EE= 1.852592851460D+04 Leave Link 502 at Thu May 12 03:47:56 2016, MaxMem= 2147483648 cpu: 6659.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 03:48:00 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 03:48:00 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 03:50:48 2016, MaxMem= 2147483648 cpu: 1340.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57910188D-01-4.25019422D-01-1.01791986D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000034040 -0.000014483 0.000035667 2 15 -0.000021178 0.000088782 0.000010269 3 14 0.000064143 0.000019616 -0.000045174 4 6 -0.000050812 -0.000004715 0.000006539 5 6 0.000014933 -0.000025638 -0.000005279 6 6 -0.000002213 0.000005218 0.000006730 7 1 -0.000015857 0.000006357 0.000006256 8 6 -0.000021987 0.000031495 0.000029084 9 6 0.000004303 0.000030923 -0.000039810 10 1 0.000006493 0.000009507 -0.000002718 11 6 0.000037858 -0.000025793 0.000027941 12 6 0.000014381 -0.000016818 -0.000041564 13 1 0.000010863 -0.000007068 0.000009315 14 1 0.000012702 -0.000014092 0.000000182 15 1 0.000003460 -0.000014626 0.000007298 16 6 -0.000011203 0.000015536 0.000009581 17 1 0.000005803 0.000000002 0.000001974 18 1 0.000003059 0.000005345 -0.000003597 19 1 -0.000000504 0.000000104 -0.000000361 20 6 0.000068899 -0.000006066 -0.000028247 21 1 0.000014521 -0.000002303 -0.000001469 22 1 0.000008913 -0.000003103 0.000005030 23 1 0.000000045 -0.000000336 -0.000019277 24 6 -0.000000064 -0.000008947 0.000009499 25 6 -0.000010521 0.000061435 -0.000008011 26 6 -0.000027606 -0.000015521 -0.000006170 27 1 -0.000009113 -0.000009873 -0.000001670 28 6 -0.000003172 -0.000027921 0.000039633 29 6 0.000004917 -0.000009949 0.000013533 30 1 0.000006711 -0.000001669 0.000013403 31 6 0.000012279 0.000032408 -0.000026373 32 6 0.000002513 -0.000001000 -0.000061281 33 1 0.000006869 0.000003046 -0.000005308 34 1 -0.000003396 0.000004036 -0.000008724 35 1 -0.000011269 -0.000001397 0.000003473 36 6 0.000004275 -0.000018982 0.000013635 37 1 -0.000006364 0.000006596 0.000004872 38 1 -0.000005921 0.000000291 -0.000004249 39 1 0.000002333 0.000001235 0.000001483 40 6 0.000007620 0.000000190 -0.000006783 41 1 -0.000013843 0.000015913 -0.000015253 42 1 -0.000002789 0.000007815 -0.000010472 43 1 -0.000020321 -0.000006257 0.000016560 44 6 -0.000013840 -0.000007006 -0.000030958 45 6 -0.000021085 -0.000031676 0.000018444 46 6 0.000001213 0.000007261 -0.000008289 47 1 -0.000002292 0.000005283 -0.000010316 48 6 0.000019222 0.000034744 -0.000011520 49 6 0.000017707 0.000015240 0.000013222 50 1 0.000011628 0.000001810 0.000002899 51 6 0.000002471 -0.000031212 0.000039529 52 6 -0.000080926 -0.000053387 -0.000044348 53 1 -0.000003890 -0.000010013 -0.000012635 54 1 -0.000001009 -0.000009044 -0.000017763 55 1 -0.000002981 -0.000030383 0.000018324 56 6 0.000008524 0.000023148 -0.000005637 57 1 0.000005714 -0.000006827 -0.000001434 58 1 -0.000002211 -0.000002992 -0.000002940 59 1 0.000005350 -0.000001611 0.000002956 60 6 0.000034398 -0.000011329 0.000018553 61 1 0.000002142 0.000001102 0.000011549 62 1 0.000004559 -0.000008467 -0.000001307 63 1 0.000006028 0.000003365 -0.000002343 64 6 -0.000083093 -0.000092181 -0.000021039 65 6 -0.000013834 0.000023455 0.000029426 66 6 0.000002909 -0.000016937 0.000011438 67 1 0.000000586 -0.000010126 0.000006000 68 6 0.000031297 -0.000015207 -0.000018675 69 6 0.000021506 0.000016715 0.000002597 70 1 0.000000965 -0.000003230 -0.000013450 71 6 -0.000035987 -0.000012912 -0.000025186 72 6 -0.000008780 0.000003413 0.000023851 73 1 0.000016351 -0.000002766 0.000015951 74 1 -0.000008511 0.000004521 0.000002323 75 1 0.000003813 -0.000002975 0.000010936 76 6 0.000018058 -0.000019354 -0.000011764 77 1 -0.000005846 -0.000001534 -0.000004881 78 1 -0.000001754 -0.000001173 0.000000726 79 1 -0.000002322 -0.000006762 0.000007787 80 6 0.000016316 -0.000003526 -0.000030072 81 1 -0.000011080 0.000017946 0.000003478 82 1 -0.000003724 0.000017632 0.000019103 83 1 -0.000002145 -0.000013741 -0.000000066 84 1 0.000001418 -0.000001801 -0.000003518 85 6 -0.000012003 0.000023254 -0.000009481 86 6 -0.000004014 0.000041199 -0.000016249 87 1 0.000001079 -0.000000723 0.000002529 88 1 0.000006762 0.000005552 0.000001226 89 6 0.000006881 0.000012985 -0.000008679 90 6 -0.000011665 -0.000000217 -0.000002687 91 6 0.000022096 -0.000014842 0.000022313 92 1 0.000003813 0.000013783 0.000002545 93 1 -0.000005494 0.000003285 -0.000009760 94 6 0.000024111 -0.000018668 -0.000005612 95 6 0.000036538 0.000003199 -0.000014891 96 6 0.000002891 0.000009680 0.000035574 97 6 -0.000002453 -0.000034886 0.000020049 98 15 -0.000037341 -0.000033697 0.000021029 99 1 -0.000012320 -0.000001736 -0.000004749 100 1 0.000003001 -0.000000012 0.000000815 101 1 0.000001484 0.000011930 0.000004780 102 1 -0.000001553 -0.000007276 0.000008748 103 1 -0.000000785 -0.000007209 0.000008700 104 1 0.000004251 0.000003629 0.000005852 105 14 -0.000077679 0.000069163 0.000053620 106 6 0.000035276 -0.000007446 -0.000034019 107 15 0.000091882 -0.000072014 -0.000045543 108 6 0.000042697 0.000004786 -0.000035640 109 6 -0.000004149 0.000029117 -0.000000991 110 6 -0.000038915 -0.000041435 -0.000030874 111 6 -0.000063649 0.000029654 -0.000048299 112 6 -0.000003407 -0.000007635 0.000011567 113 6 0.000013598 0.000005126 0.000000559 114 6 -0.000010739 0.000020146 -0.000009305 115 6 -0.000000102 0.000009096 0.000027385 116 6 -0.000039446 0.000000177 0.000031257 117 6 -0.000021256 -0.000012666 -0.000023520 118 6 0.000043140 0.000011334 0.000040244 119 6 0.000019584 0.000019506 0.000021520 120 1 -0.000004947 -0.000008724 0.000000944 121 6 -0.000033071 -0.000010726 0.000021513 122 1 -0.000023625 -0.000003132 -0.000007469 123 1 0.000007061 0.000006043 -0.000002368 124 1 0.000009662 0.000002761 -0.000005152 125 1 -0.000007685 0.000010863 0.000012572 126 1 0.000004798 0.000003036 -0.000001271 127 1 -0.000001490 0.000004185 -0.000007265 128 1 0.000005593 0.000006683 -0.000010673 129 6 0.000006711 0.000000294 -0.000003140 130 6 -0.000012947 0.000016554 0.000057635 131 6 -0.000012483 0.000031471 0.000022614 132 6 0.000007874 0.000002850 -0.000007031 133 6 -0.000006587 0.000002526 0.000037283 134 6 -0.000005795 -0.000035116 -0.000000153 135 6 0.000025878 -0.000009401 -0.000010785 136 6 -0.000006250 0.000062321 0.000022068 137 6 -0.000019905 -0.000004374 0.000018177 138 1 0.000016175 -0.000005263 -0.000001238 139 6 0.000030586 -0.000004798 -0.000031325 140 1 0.000003233 -0.000010788 -0.000000312 141 1 -0.000011619 -0.000009216 0.000003781 142 1 -0.000023354 0.000034245 0.000025917 143 1 -0.000000564 0.000011428 -0.000011219 144 1 0.000015562 0.000021216 0.000000603 145 1 -0.000004710 0.000002906 0.000001734 146 1 -0.000002156 -0.000013530 -0.000014177 147 1 -0.000005701 -0.000010355 0.000011596 148 6 -0.000016738 -0.000037766 -0.000020027 149 1 -0.000018174 -0.000023459 0.000008284 150 1 -0.000000157 0.000003609 0.000004471 151 1 -0.000016104 -0.000015932 -0.000013314 152 1 -0.000014526 -0.000006819 -0.000013623 153 1 0.000044464 0.000037233 -0.000003204 154 1 0.000006095 0.000012632 0.000005071 155 1 0.000020249 0.000001953 0.000005213 156 1 -0.000003008 0.000008735 0.000001159 157 1 -0.000002006 0.000003715 -0.000007646 158 1 0.000001122 -0.000001793 0.000000377 159 6 0.000016956 0.000000940 -0.000018354 160 6 -0.000011070 -0.000018538 -0.000008864 161 1 0.000000019 -0.000001927 -0.000005717 162 1 -0.000002373 0.000002420 0.000002834 163 1 0.000000752 -0.000006004 0.000002929 164 1 0.000000730 0.000000581 0.000004528 165 1 -0.000005217 0.000003193 0.000005827 166 1 -0.000004036 0.000000377 -0.000003936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092181 RMS 0.000020719 Leave Link 716 at Thu May 12 03:50:49 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000456190 RMS 0.000046613 Search for a local minimum. Step number 29 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46613D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 DE= -8.77D-07 DEPred=-2.40D-06 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.26D-02 DXMaxT set to 1.19D-01 ITU= 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00414 0.00526 0.00527 0.00535 Eigenvalues --- 0.00542 0.00544 0.00562 0.00571 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00581 0.00585 Eigenvalues --- 0.00588 0.00589 0.00595 0.00599 0.00606 Eigenvalues --- 0.00608 0.00622 0.00631 0.00659 0.00699 Eigenvalues --- 0.00780 0.00898 0.01042 0.01102 0.01152 Eigenvalues --- 0.01160 0.01166 0.01195 0.01220 0.01240 Eigenvalues --- 0.01245 0.01261 0.01271 0.01282 0.01288 Eigenvalues --- 0.01307 0.01313 0.01317 0.01337 0.01346 Eigenvalues --- 0.01354 0.01378 0.01391 0.01406 0.01442 Eigenvalues --- 0.01450 0.01456 0.01465 0.01467 0.01471 Eigenvalues --- 0.01475 0.01480 0.01501 0.01516 0.01612 Eigenvalues --- 0.01660 0.01670 0.01733 0.01773 0.01790 Eigenvalues --- 0.01811 0.01838 0.01869 0.01893 0.01902 Eigenvalues --- 0.01912 0.01930 0.01947 0.01974 0.02004 Eigenvalues --- 0.02021 0.02029 0.02030 0.02030 0.02031 Eigenvalues --- 0.02032 0.02033 0.02034 0.02035 0.02036 Eigenvalues --- 0.02036 0.02040 0.02048 0.02048 0.02050 Eigenvalues --- 0.02053 0.02055 0.02057 0.02060 0.02062 Eigenvalues --- 0.02063 0.02065 0.02075 0.02077 0.02127 Eigenvalues --- 0.03040 0.03138 0.03385 0.03631 0.04002 Eigenvalues --- 0.04625 0.05348 0.05701 0.06134 0.06274 Eigenvalues --- 0.06829 0.06898 0.06940 0.06971 0.06978 Eigenvalues --- 0.06993 0.07016 0.07039 0.07047 0.07050 Eigenvalues --- 0.07060 0.07062 0.07065 0.07065 0.07066 Eigenvalues --- 0.07067 0.07071 0.07074 0.07077 0.07084 Eigenvalues --- 0.07089 0.07107 0.07108 0.07118 0.07122 Eigenvalues --- 0.07130 0.07133 0.07135 0.07144 0.07148 Eigenvalues --- 0.07148 0.07149 0.07153 0.07154 0.07161 Eigenvalues --- 0.07165 0.07182 0.07185 0.07185 0.07192 Eigenvalues --- 0.07210 0.07216 0.07218 0.07246 0.07275 Eigenvalues --- 0.07294 0.07323 0.07389 0.07580 0.08090 Eigenvalues --- 0.08126 0.09095 0.09909 0.10464 0.11143 Eigenvalues --- 0.11831 0.12226 0.13109 0.14572 0.15337 Eigenvalues --- 0.15524 0.15558 0.15735 0.15888 0.15944 Eigenvalues --- 0.15968 0.15979 0.15991 0.15993 0.15995 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16007 0.16008 0.16017 0.16020 0.16023 Eigenvalues --- 0.16032 0.16043 0.16048 0.16105 0.16161 Eigenvalues --- 0.16236 0.16358 0.16370 0.16581 0.18018 Eigenvalues --- 0.18959 0.20508 0.20765 0.20980 0.21245 Eigenvalues --- 0.21309 0.21595 0.21739 0.21980 0.22093 Eigenvalues --- 0.23158 0.23331 0.23412 0.23423 0.23438 Eigenvalues --- 0.23459 0.23464 0.23464 0.23465 0.23470 Eigenvalues --- 0.23477 0.23478 0.23482 0.23489 0.23496 Eigenvalues --- 0.23503 0.23621 0.23830 0.24349 0.24597 Eigenvalues --- 0.24718 0.24802 0.24843 0.24918 0.24960 Eigenvalues --- 0.24977 0.24980 0.24980 0.24983 0.24985 Eigenvalues --- 0.24988 0.24989 0.24991 0.24992 0.24993 Eigenvalues --- 0.24994 0.24995 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.25016 Eigenvalues --- 0.25128 0.25469 0.26148 0.26838 0.29514 Eigenvalues --- 0.30228 0.30437 0.30528 0.30574 0.30586 Eigenvalues --- 0.30600 0.30669 0.30778 0.30813 0.30862 Eigenvalues --- 0.30925 0.30931 0.30938 0.30942 0.30949 Eigenvalues --- 0.30973 0.31003 0.31018 0.31044 0.31083 Eigenvalues --- 0.31182 0.31239 0.31596 0.31739 0.32195 Eigenvalues --- 0.32451 0.33216 0.33283 0.33300 0.33313 Eigenvalues --- 0.33333 0.33340 0.33352 0.33389 0.33433 Eigenvalues --- 0.33440 0.33445 0.33478 0.33508 0.33510 Eigenvalues --- 0.33517 0.33546 0.33564 0.33578 0.33582 Eigenvalues --- 0.33591 0.33593 0.33614 0.33621 0.33627 Eigenvalues --- 0.33631 0.33652 0.33653 0.33654 0.33656 Eigenvalues --- 0.33668 0.33674 0.33676 0.33681 0.33699 Eigenvalues --- 0.33707 0.33710 0.33712 0.33719 0.33720 Eigenvalues --- 0.33730 0.33736 0.33740 0.33743 0.33744 Eigenvalues --- 0.33748 0.33750 0.33755 0.33761 0.33768 Eigenvalues --- 0.33773 0.33777 0.33785 0.33793 0.33804 Eigenvalues --- 0.33808 0.33818 0.33830 0.33868 0.33905 Eigenvalues --- 0.33922 0.33939 0.33950 0.33984 0.34009 Eigenvalues --- 0.34012 0.34161 0.34246 0.34279 0.34397 Eigenvalues --- 0.34421 0.34446 0.34453 0.34464 0.34469 Eigenvalues --- 0.34472 0.34473 0.34475 0.34480 0.34506 Eigenvalues --- 0.34524 0.34532 0.34537 0.34542 0.34559 Eigenvalues --- 0.34595 0.35143 0.35759 0.36142 0.37039 Eigenvalues --- 0.37927 0.38163 0.38552 0.39127 0.39197 Eigenvalues --- 0.39256 0.39311 0.39541 0.39659 0.39742 Eigenvalues --- 0.39795 0.40225 0.40440 0.41110 0.41783 Eigenvalues --- 0.42249 0.42385 0.42417 0.42484 0.42615 Eigenvalues --- 0.42707 0.42901 0.43601 0.43690 0.43852 Eigenvalues --- 0.44072 0.44132 0.44209 0.44277 0.44332 Eigenvalues --- 0.44513 0.44588 0.44617 0.44642 0.44673 Eigenvalues --- 0.44691 0.44713 0.44735 0.45089 0.45202 Eigenvalues --- 0.45243 0.45318 0.45332 0.45407 0.45442 Eigenvalues --- 0.45490 0.45562 0.46672 0.52586 0.54423 Eigenvalues --- 0.58585 0.70902 0.81054 0.87381 0.98838 Eigenvalues --- 1.06254 1.11669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.51230853D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-05 SmlDif= 1.00D-05 RMS Error= 0.6588337870D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50009 0.43642 0.02222 0.01494 0.02633 Iteration 1 RMS(Cart)= 0.00324516 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 2.43D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60373 -0.00005 0.00008 -0.00015 -0.00008 4.60365 R2 3.52488 -0.00007 -0.00011 0.00008 -0.00003 3.52485 R3 3.53252 -0.00003 -0.00008 0.00009 0.00001 3.53253 R4 4.31890 -0.00002 -0.00015 0.00017 0.00002 4.31892 R5 4.30653 -0.00012 -0.00001 -0.00015 -0.00016 4.30637 R6 3.52254 -0.00007 -0.00014 0.00016 0.00002 3.52256 R7 3.51685 0.00001 0.00000 0.00004 0.00004 3.51689 R8 4.73990 -0.00006 0.00003 0.00004 0.00007 4.73997 R9 2.68560 -0.00007 0.00002 -0.00005 -0.00003 2.68557 R10 2.67784 0.00003 0.00004 -0.00001 0.00003 2.67788 R11 2.65046 0.00005 0.00004 0.00000 0.00005 2.65051 R12 2.85688 0.00002 0.00000 0.00005 0.00005 2.85693 R13 2.06035 0.00002 0.00005 -0.00004 0.00001 2.06036 R14 2.63571 0.00006 0.00009 -0.00005 0.00004 2.63575 R15 2.64037 0.00008 0.00011 -0.00007 0.00004 2.64042 R16 2.85545 0.00002 0.00002 0.00000 0.00003 2.85548 R17 2.06024 0.00001 0.00004 -0.00004 0.00000 2.06025 R18 2.64234 0.00006 0.00007 -0.00003 0.00004 2.64238 R19 2.83966 0.00010 0.00001 0.00012 0.00013 2.83979 R20 2.07276 0.00002 0.00007 -0.00008 -0.00001 2.07275 R21 2.06924 -0.00002 0.00004 -0.00006 -0.00002 2.06922 R22 2.06611 0.00000 0.00004 -0.00004 0.00000 2.06612 R23 2.08010 0.00000 0.00004 -0.00005 -0.00001 2.08009 R24 2.07372 0.00000 0.00004 -0.00005 -0.00001 2.07371 R25 2.07472 0.00000 0.00004 -0.00005 -0.00001 2.07471 R26 2.06377 0.00000 0.00007 -0.00007 0.00000 2.06377 R27 2.07004 0.00000 0.00004 -0.00004 0.00000 2.07004 R28 2.07535 -0.00001 0.00004 -0.00006 -0.00002 2.07534 R29 2.66583 -0.00002 0.00009 -0.00014 -0.00005 2.66578 R30 2.69320 -0.00003 0.00005 -0.00010 -0.00004 2.69315 R31 2.65283 0.00005 0.00007 -0.00004 0.00004 2.65286 R32 2.84926 0.00006 0.00000 0.00008 0.00008 2.84934 R33 2.06135 0.00001 0.00004 -0.00003 0.00001 2.06136 R34 2.63194 0.00007 0.00009 -0.00005 0.00005 2.63199 R35 2.64711 0.00006 0.00007 -0.00003 0.00004 2.64715 R36 2.85619 0.00002 0.00002 0.00000 0.00003 2.85622 R37 2.06114 0.00002 0.00004 -0.00004 0.00001 2.06115 R38 2.63991 0.00006 0.00004 0.00002 0.00006 2.63997 R39 2.86070 -0.00001 -0.00004 0.00007 0.00003 2.86073 R40 2.06086 0.00001 0.00005 -0.00004 0.00001 2.06086 R41 2.07222 0.00000 0.00003 -0.00003 0.00000 2.07222 R42 2.07413 0.00001 0.00006 -0.00007 -0.00001 2.07412 R43 2.07845 -0.00001 0.00005 -0.00006 -0.00001 2.07844 R44 2.07719 0.00000 0.00004 -0.00005 -0.00001 2.07718 R45 2.07291 0.00000 0.00004 -0.00005 -0.00001 2.07290 R46 2.07390 0.00002 0.00006 -0.00006 0.00000 2.07390 R47 2.07203 -0.00001 0.00005 -0.00006 -0.00002 2.07201 R48 2.07958 -0.00003 0.00006 -0.00008 -0.00003 2.07955 R49 2.66694 -0.00001 0.00005 -0.00005 0.00000 2.66695 R50 2.69464 0.00006 0.00006 -0.00001 0.00005 2.69469 R51 2.65124 0.00004 0.00007 -0.00004 0.00003 2.65127 R52 2.84639 0.00014 0.00013 -0.00005 0.00008 2.84647 R53 2.06246 0.00001 0.00004 -0.00004 0.00000 2.06247 R54 2.63360 0.00006 0.00009 -0.00005 0.00004 2.63364 R55 2.64614 0.00007 0.00010 -0.00007 0.00003 2.64617 R56 2.85666 0.00002 0.00003 0.00000 0.00003 2.85668 R57 2.06176 0.00001 0.00004 -0.00004 0.00000 2.06176 R58 2.64180 0.00007 0.00007 -0.00002 0.00005 2.64185 R59 2.86289 0.00004 0.00000 0.00006 0.00006 2.86296 R60 2.07594 0.00000 0.00006 -0.00007 -0.00001 2.07593 R61 2.07564 0.00002 0.00005 -0.00005 0.00000 2.07565 R62 2.06329 0.00003 0.00007 -0.00007 0.00000 2.06329 R63 2.08019 0.00000 0.00005 -0.00006 -0.00001 2.08018 R64 2.07595 0.00000 0.00004 -0.00005 -0.00001 2.07594 R65 2.07379 0.00000 0.00005 -0.00006 -0.00001 2.07378 R66 2.07566 -0.00001 0.00005 -0.00007 -0.00002 2.07564 R67 2.07309 0.00000 0.00004 -0.00005 -0.00001 2.07308 R68 2.07720 -0.00001 0.00005 -0.00007 -0.00002 2.07718 R69 2.69004 0.00004 0.00007 -0.00007 0.00001 2.69004 R70 2.68592 0.00002 0.00008 -0.00007 0.00001 2.68593 R71 2.64705 0.00006 0.00006 -0.00001 0.00005 2.64709 R72 2.86272 0.00005 0.00001 0.00005 0.00006 2.86278 R73 2.06128 0.00001 0.00005 -0.00005 0.00000 2.06128 R74 2.63978 0.00006 0.00009 -0.00005 0.00004 2.63982 R75 2.63973 0.00003 0.00008 -0.00006 0.00002 2.63975 R76 2.85653 0.00002 0.00003 0.00000 0.00003 2.85656 R77 2.06158 0.00001 0.00005 -0.00004 0.00000 2.06158 R78 2.64693 0.00002 0.00005 -0.00003 0.00002 2.64696 R79 2.85356 0.00002 0.00000 0.00004 0.00004 2.85360 R80 2.07603 -0.00002 0.00004 -0.00006 -0.00002 2.07601 R81 2.07433 -0.00001 0.00005 -0.00006 -0.00002 2.07431 R82 2.07518 0.00000 0.00006 -0.00006 -0.00001 2.07517 R83 2.07471 -0.00001 0.00005 -0.00006 -0.00001 2.07470 R84 2.08111 0.00000 0.00005 -0.00005 -0.00001 2.08111 R85 2.07474 -0.00001 0.00004 -0.00005 -0.00001 2.07473 R86 2.07294 0.00002 0.00007 -0.00008 -0.00001 2.07293 R87 2.06938 -0.00002 0.00002 -0.00005 -0.00003 2.06935 R88 2.06714 0.00000 0.00003 -0.00004 -0.00001 2.06714 R89 2.07433 0.00000 0.00004 -0.00006 -0.00001 2.07432 R90 2.85635 0.00002 0.00003 -0.00001 0.00002 2.85637 R91 2.08057 0.00000 0.00004 -0.00005 -0.00001 2.08056 R92 2.07526 -0.00001 0.00004 -0.00005 -0.00001 2.07525 R93 2.63545 0.00005 0.00009 -0.00007 0.00003 2.63548 R94 2.63977 0.00005 0.00007 -0.00004 0.00004 2.63980 R95 2.65240 0.00006 0.00003 0.00004 0.00007 2.65247 R96 2.06142 0.00001 0.00005 -0.00005 0.00000 2.06142 R97 2.06131 0.00001 0.00005 -0.00005 0.00000 2.06131 R98 2.64309 0.00004 0.00007 -0.00004 0.00003 2.64312 R99 2.68692 0.00003 0.00006 -0.00004 0.00003 2.68695 R100 2.85760 0.00002 0.00000 0.00004 0.00004 2.85764 R101 2.69951 -0.00004 0.00002 -0.00006 -0.00004 2.69947 R102 2.86422 0.00003 -0.00001 0.00006 0.00006 2.86427 R103 3.50928 -0.00002 0.00001 -0.00002 -0.00001 3.50927 R104 2.07599 -0.00001 0.00005 -0.00007 -0.00002 2.07597 R105 2.07399 0.00000 0.00004 -0.00005 -0.00001 2.07399 R106 2.06897 0.00000 0.00005 -0.00006 -0.00001 2.06896 R107 2.07490 0.00001 0.00006 -0.00005 0.00001 2.07491 R108 2.07317 -0.00001 0.00005 -0.00006 -0.00002 2.07316 R109 2.07772 0.00000 0.00003 -0.00003 0.00000 2.07772 R110 4.33498 -0.00003 0.00010 -0.00025 -0.00015 4.33483 R111 3.50487 -0.00003 0.00003 -0.00009 -0.00006 3.50480 R112 4.37132 0.00008 0.00013 0.00000 0.00013 4.37145 R113 2.69092 0.00000 0.00001 0.00001 0.00002 2.69094 R114 2.68293 0.00004 0.00011 -0.00011 0.00000 2.68292 R115 3.50666 -0.00003 -0.00003 -0.00003 -0.00006 3.50661 R116 3.55399 -0.00004 -0.00007 0.00011 0.00003 3.55402 R117 2.64119 0.00006 0.00006 -0.00001 0.00005 2.64125 R118 2.85239 0.00001 -0.00001 0.00006 0.00004 2.85243 R119 2.65117 0.00003 0.00006 -0.00004 0.00002 2.65119 R120 2.85128 0.00002 0.00001 0.00002 0.00003 2.85131 R121 2.69395 -0.00010 0.00005 -0.00016 -0.00012 2.69384 R122 2.68578 0.00004 0.00006 -0.00004 0.00002 2.68580 R123 2.68696 0.00009 0.00009 -0.00006 0.00004 2.68699 R124 2.69412 -0.00012 0.00007 -0.00016 -0.00009 2.69402 R125 2.06146 0.00001 0.00005 -0.00004 0.00000 2.06146 R126 2.64304 0.00005 0.00009 -0.00005 0.00004 2.64308 R127 2.06952 -0.00002 0.00005 -0.00008 -0.00003 2.06949 R128 2.07297 -0.00001 0.00004 -0.00005 -0.00001 2.07296 R129 2.07331 0.00001 0.00004 -0.00003 0.00001 2.07332 R130 2.63642 0.00004 0.00008 -0.00006 0.00002 2.63644 R131 2.06121 0.00002 0.00005 -0.00004 0.00001 2.06122 R132 2.07285 0.00000 0.00009 -0.00012 -0.00003 2.07283 R133 2.07251 0.00000 0.00005 -0.00006 -0.00001 2.07250 R134 2.06536 0.00000 0.00001 0.00001 0.00002 2.06538 R135 2.64135 0.00004 0.00002 0.00004 0.00006 2.64141 R136 2.85866 0.00002 -0.00004 0.00011 0.00007 2.85873 R137 2.65167 0.00003 0.00004 0.00000 0.00004 2.65171 R138 2.85856 0.00000 -0.00005 0.00010 0.00005 2.85861 R139 2.65178 0.00005 0.00003 0.00002 0.00006 2.65184 R140 2.85169 -0.00002 -0.00006 0.00008 0.00003 2.85171 R141 2.64500 0.00003 0.00004 0.00000 0.00004 2.64503 R142 2.85312 0.00005 0.00000 0.00003 0.00004 2.85316 R143 2.85627 0.00002 0.00003 0.00000 0.00003 2.85629 R144 2.05933 0.00002 0.00004 -0.00004 0.00001 2.05933 R145 2.63621 0.00005 0.00009 -0.00005 0.00004 2.63625 R146 2.07278 0.00000 0.00007 -0.00008 0.00000 2.07277 R147 2.06910 -0.00001 0.00005 -0.00007 -0.00002 2.06909 R148 2.07310 0.00004 0.00005 -0.00001 0.00004 2.07313 R149 2.63491 0.00006 0.00008 -0.00003 0.00005 2.63497 R150 2.06042 0.00002 0.00005 -0.00004 0.00001 2.06042 R151 2.07019 0.00002 0.00009 -0.00010 -0.00001 2.07018 R152 2.07330 0.00000 0.00007 -0.00009 -0.00002 2.07328 R153 2.06748 0.00001 -0.00001 0.00003 0.00002 2.06749 R154 2.06009 0.00002 0.00005 -0.00005 0.00000 2.06009 R155 2.63425 0.00007 0.00009 -0.00005 0.00004 2.63429 R156 2.06454 -0.00001 0.00004 -0.00004 -0.00001 2.06453 R157 2.07274 0.00000 0.00005 -0.00006 -0.00001 2.07273 R158 2.07192 -0.00002 0.00003 -0.00004 -0.00001 2.07191 R159 2.63546 0.00004 0.00009 -0.00007 0.00002 2.63547 R160 2.06030 0.00002 0.00005 -0.00005 0.00001 2.06030 R161 2.06989 0.00005 0.00008 -0.00005 0.00003 2.06991 R162 2.07217 -0.00001 0.00005 -0.00006 -0.00002 2.07216 R163 2.07281 -0.00001 0.00004 -0.00007 -0.00002 2.07279 R164 2.07719 0.00000 0.00004 -0.00005 -0.00001 2.07718 R165 2.07929 -0.00001 0.00005 -0.00006 -0.00001 2.07927 R166 2.07330 0.00000 0.00004 -0.00005 -0.00001 2.07329 R167 2.85339 0.00002 0.00002 0.00001 0.00003 2.85342 R168 2.85464 0.00002 0.00003 -0.00001 0.00002 2.85466 R169 2.08095 0.00000 0.00005 -0.00006 -0.00001 2.08094 R170 2.07472 -0.00001 0.00004 -0.00006 -0.00001 2.07471 R171 2.07360 0.00000 0.00004 -0.00005 -0.00001 2.07359 R172 2.08000 0.00000 0.00004 -0.00005 -0.00001 2.08000 R173 2.07515 -0.00001 0.00005 -0.00006 -0.00001 2.07513 R174 2.07345 0.00000 0.00004 -0.00005 -0.00001 2.07344 A1 2.39383 -0.00002 -0.00024 0.00021 -0.00003 2.39380 A2 1.65003 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0.00040 -0.00058 -0.00019 -1.43771 D398 0.64175 0.00000 0.00041 -0.00059 -0.00019 0.64156 D399 2.75977 0.00000 0.00037 -0.00055 -0.00018 2.75959 D400 1.66746 0.00000 0.00018 -0.00045 -0.00028 1.66719 D401 -2.53645 0.00000 0.00018 -0.00046 -0.00027 -2.53673 D402 -0.41843 -0.00001 0.00015 -0.00042 -0.00027 -0.41870 D403 1.73758 0.00000 0.00037 -0.00070 -0.00033 1.73725 D404 -2.46618 0.00000 0.00036 -0.00069 -0.00033 -2.46651 D405 -0.35248 0.00000 0.00034 -0.00065 -0.00031 -0.35279 D406 -1.38012 0.00000 0.00034 -0.00068 -0.00033 -1.38046 D407 0.69930 0.00000 0.00034 -0.00067 -0.00033 0.69897 D408 2.81300 0.00000 0.00031 -0.00063 -0.00031 2.81269 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000047 0.000300 YES Maximum Displacement 0.024326 0.001800 NO RMS Displacement 0.003245 0.001200 NO Predicted change in Energy=-1.935952D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 03:51:04 2016, MaxMem= 2147483648 cpu: 108.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.40D-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 15 0 -0.512054 0.140218 1.699376 2 15 0 3.397929 0.738919 1.252127 3 14 0 1.678727 -0.750562 1.114740 4 6 0 -1.193830 1.690219 2.481625 5 6 0 -2.512333 1.677096 3.011742 6 6 0 -3.041907 2.866960 3.532345 7 1 0 -4.058653 2.849023 3.925595 8 6 0 -2.328117 4.065140 3.548931 9 6 0 -1.032078 4.055256 3.026929 10 1 0 -0.446858 4.975108 3.025873 11 6 0 -0.454327 2.898971 2.493617 12 6 0 -3.407888 0.459424 3.041081 13 1 0 -3.128980 -0.223327 3.852959 14 1 0 -4.449608 0.764212 3.185679 15 1 0 -3.359411 -0.107093 2.107214 16 6 0 -2.947032 5.338213 4.077623 17 1 0 -3.372749 5.935022 3.256527 18 1 0 -3.757239 5.121506 4.785296 19 1 0 -2.198507 5.962717 4.582665 20 6 0 0.944375 2.984125 1.950798 21 1 0 0.993182 2.568176 0.942191 22 1 0 1.296046 4.020934 1.914829 23 1 0 1.642180 2.407348 2.572476 24 6 0 -0.869741 -1.174131 2.979593 25 6 0 -1.695032 -2.296379 2.757219 26 6 0 -1.823749 -3.260628 3.769349 27 1 0 -2.461000 -4.126119 3.582985 28 6 0 -1.167134 -3.148462 4.992514 29 6 0 -0.351804 -2.027719 5.196095 30 1 0 0.178927 -1.918439 6.142687 31 6 0 -0.181395 -1.042399 4.220517 32 6 0 -2.486139 -2.526218 1.494367 33 1 0 -2.126179 -1.928177 0.656452 34 1 0 -2.441744 -3.581924 1.201149 35 1 0 -3.542184 -2.268537 1.646176 36 6 0 -1.309619 -4.203826 6.065066 37 1 0 -0.348734 -4.704902 6.252999 38 1 0 -1.633731 -3.758596 7.016359 39 1 0 -2.041331 -4.967673 5.774564 40 6 0 0.740192 0.116955 4.533997 41 1 0 0.196802 1.070227 4.554436 42 1 0 1.217483 -0.031526 5.509892 43 1 0 1.536840 0.217148 3.781463 44 6 0 3.932501 2.413746 0.632530 45 6 0 3.317682 3.161783 -0.394199 46 6 0 3.776764 4.456098 -0.681211 47 1 0 3.287993 5.017470 -1.479423 48 6 0 4.845481 5.034153 0.001421 49 6 0 5.466141 4.273327 0.999791 50 1 0 6.312801 4.695810 1.542967 51 6 0 5.031086 2.988271 1.337105 52 6 0 2.212165 2.626057 -1.265825 53 1 0 1.353966 3.311790 -1.272166 54 1 0 2.561947 2.522788 -2.301894 55 1 0 1.857470 1.646720 -0.938377 56 6 0 5.312468 6.438368 -0.307310 57 1 0 4.952670 7.149202 0.452285 58 1 0 6.409298 6.499123 -0.315215 59 1 0 4.939010 6.774913 -1.282783 60 6 0 5.765699 2.257023 2.442039 61 1 0 6.238710 1.337370 2.071986 62 1 0 6.543344 2.899460 2.873328 63 1 0 5.074272 1.953619 3.240859 64 6 0 4.756591 -0.429317 0.749337 65 6 0 5.184062 -1.404531 1.694115 66 6 0 6.169886 -2.330834 1.330383 67 1 0 6.481499 -3.076014 2.063467 68 6 0 6.773799 -2.319253 0.070791 69 6 0 6.377929 -1.327658 -0.829954 70 1 0 6.847361 -1.284946 -1.813806 71 6 0 5.385539 -0.387503 -0.524579 72 6 0 4.627865 -1.481433 3.101135 73 1 0 3.588510 -1.837264 3.102219 74 1 0 5.231585 -2.164601 3.712448 75 1 0 4.618458 -0.489255 3.571655 76 6 0 7.805335 -3.355832 -0.311888 77 1 0 8.362344 -3.705643 0.567157 78 1 0 7.327200 -4.236071 -0.769459 79 1 0 8.521394 -2.954310 -1.040873 80 6 0 5.037952 0.629341 -1.585472 81 1 0 5.410000 1.626250 -1.318925 82 1 0 5.476380 0.336931 -2.545378 83 1 0 3.955223 0.709233 -1.719237 84 1 0 -5.177532 6.355457 -3.401739 85 6 0 -5.292976 5.468870 -4.038563 86 6 0 -4.725561 4.238396 -3.368719 87 1 0 -4.776784 5.673816 -4.989199 88 1 0 -6.359441 5.340380 -4.266878 89 6 0 -3.743639 4.336640 -2.383232 90 6 0 -5.154663 2.957774 -3.725478 91 6 0 -3.183532 3.215279 -1.751567 92 1 0 -3.408256 5.326648 -2.071183 93 1 0 -5.928808 2.847075 -4.485928 94 6 0 -4.618440 1.803697 -3.145065 95 6 0 -3.612451 1.915611 -2.137066 96 6 0 -2.170666 3.502323 -0.666002 97 6 0 -5.156702 0.469438 -3.621927 98 15 0 -2.982722 0.277732 -1.529336 99 1 0 -1.141847 3.330243 -1.010601 100 1 0 -2.248157 4.548562 -0.343668 101 1 0 -2.306799 2.872113 0.218868 102 1 0 -5.706521 -0.052287 -2.827513 103 1 0 -5.832633 0.613680 -4.473905 104 1 0 -4.339559 -0.199534 -3.927898 105 14 0 -0.939450 0.515421 -0.514206 106 6 0 -4.393347 -0.467607 -0.583619 107 15 0 0.501899 -1.212253 -1.051690 108 6 0 -4.662138 -1.849522 -0.797603 109 6 0 -5.256682 0.270471 0.268178 110 6 0 1.654618 -0.874210 -2.466001 111 6 0 -0.081505 -2.968325 -1.387716 112 6 0 -5.744672 -2.453504 -0.151958 113 6 0 -3.800925 -2.708265 -1.691629 114 6 0 -6.330626 -0.383962 0.889973 115 6 0 -5.077169 1.739897 0.560038 116 6 0 2.801746 -1.715365 -2.559021 117 6 0 1.458362 0.136768 -3.445488 118 6 0 0.047552 -4.027751 -0.448168 119 6 0 -0.681677 -3.248104 -2.650214 120 1 0 -5.929086 -3.514443 -0.326365 121 6 0 -6.591933 -1.741659 0.703416 122 1 0 -2.794608 -2.833833 -1.278273 123 1 0 -4.238525 -3.707224 -1.809591 124 1 0 -3.676513 -2.254172 -2.682623 125 1 0 -6.978984 0.194410 1.549409 126 1 0 -5.386421 2.361588 -0.289100 127 1 0 -5.671183 2.029066 1.435438 128 1 0 -4.030736 1.978531 0.766366 129 6 0 3.701262 -1.532881 -3.613224 130 6 0 3.122770 -2.811462 -1.567050 131 6 0 2.418176 0.293660 -4.457013 132 6 0 0.258177 1.055334 -3.509402 133 6 0 -0.445141 -5.299931 -0.776862 134 6 0 0.729715 -3.901774 0.892001 135 6 0 -1.119186 -4.546986 -2.934164 136 6 0 -0.940563 -2.201463 -3.707142 137 6 0 -7.742145 -2.428024 1.403773 138 1 0 4.573206 -2.184337 -3.666892 139 6 0 3.541468 -0.525388 -4.564837 140 1 0 2.404152 -3.637420 -1.634086 141 1 0 4.129516 -3.201405 -1.749368 142 1 0 3.106947 -2.437856 -0.535692 143 1 0 2.262008 1.077077 -5.199095 144 1 0 0.279857 1.812100 -2.717608 145 1 0 0.237020 1.578015 -4.473797 146 1 0 -0.686370 0.513315 -3.404352 147 1 0 -0.346408 -6.096936 -0.039661 148 6 0 -1.027346 -5.587717 -2.010343 149 1 0 0.293644 -3.120158 1.518482 150 1 0 0.654889 -4.845818 1.445397 151 1 0 1.791835 -3.655662 0.776079 152 1 0 -1.574886 -4.736444 -3.906339 153 1 0 -0.013022 -1.835655 -4.160626 154 1 0 -1.571162 -2.617401 -4.501960 155 1 0 -1.472243 -1.346255 -3.272329 156 1 0 -8.365051 -2.984272 0.689062 157 1 0 -7.376279 -3.152779 2.146430 158 1 0 -8.379341 -1.702723 1.924950 159 6 0 4.574990 -0.304122 -5.643199 160 6 0 -1.566200 -6.963120 -2.326381 161 1 0 5.409209 0.303373 -5.258961 162 1 0 4.996461 -1.256230 -5.991356 163 1 0 4.147650 0.225956 -6.503695 164 1 0 -2.658988 -6.992796 -2.198145 165 1 0 -1.352408 -7.243318 -3.366398 166 1 0 -1.131527 -7.721917 -1.663680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304771 0.0219796 0.0205931 Leave Link 202 at Thu May 12 03:51:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4950533590 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= 166 NActive= 166 NUniq= 166 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= -0.4562112216 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0388421374 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 03:51:04 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.81D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2849116882 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1863 1869 1874 1894 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 04:07:27 2016, MaxMem= 2147483648 cpu: 7833.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 04:07:29 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000830 0.000174 -0.000092 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.19979590420 Leave Link 401 at Thu May 12 04:08:47 2016, MaxMem= 2147483648 cpu: 612.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89724750570 DIIS: error= 8.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89724750570 IErMin= 1 ErrMin= 8.73D-05 ErrMax= 8.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 3.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.84D-03 OVMax= 1.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.27D-05 CP: 1.00D+00 E= -4739.89729266487 Delta-E= -0.000045159166 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89729266487 IErMin= 2 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-01 0.964D+00 Coeff: 0.364D-01 0.964D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.79D-04 DE=-4.52D-05 OVMax= 1.21D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -4739.89799268803 Delta-E= -0.000700023160 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89799268803 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.79D-04 DE=-7.00D-04 OVMax= 3.09D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -4739.89793027923 Delta-E= 0.000062408799 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4739.89799268803 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.692D+00 0.308D+00 Coeff-En: 0.774D+00 0.226D+00 Coeff: 0.735D+00 0.265D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.22D-03 DE= 6.24D-05 OVMax= 2.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 9.60D-01 E= -4739.89801355360 Delta-E= -0.000083274375 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.89801355360 IErMin= 3 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-01 0.196D+00 0.737D+00 Coeff: 0.675D-01 0.196D+00 0.737D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=3.05D-04 DE=-8.33D-05 OVMax= 7.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 9.82D-01 8.60D-01 E= -4739.89801539020 Delta-E= -0.000001836597 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89801539020 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.125D+00 0.565D+00 0.317D+00 Coeff: -0.658D-02 0.125D+00 0.565D+00 0.317D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=1.51D-04 DE=-1.84D-06 OVMax= 3.64D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 9.86D-01 8.47D-01 4.00D-01 E= -4739.89801926383 Delta-E= -0.000003873625 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89801926383 IErMin= 5 ErrMin= 7.21D-06 ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-02 0.767D-01 0.359D+00 0.224D+00 0.348D+00 Coeff: -0.805D-02 0.767D-01 0.359D+00 0.224D+00 0.348D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=3.23D-05 DE=-3.87D-06 OVMax= 9.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 9.87D-01 8.39D-01 4.33D-01 6.74D-01 E= -4739.89801941981 Delta-E= -0.000000155982 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89801941981 IErMin= 6 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.291D-01 0.144D+00 0.959D-01 0.246D+00 0.488D+00 Coeff: -0.385D-02 0.291D-01 0.144D+00 0.959D-01 0.246D+00 0.488D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=1.29D-05 DE=-1.56D-07 OVMax= 4.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 9.87D-01 8.45D-01 4.18D-01 7.15D-01 CP: 6.42D-01 E= -4739.89801943419 Delta-E= -0.000000014385 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89801943419 IErMin= 7 ErrMin= 9.35D-07 ErrMax= 9.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02 0.104D-01 0.551D-01 0.391D-01 0.135D+00 0.376D+00 Coeff-Com: 0.386D+00 Coeff: -0.165D-02 0.104D-01 0.551D-01 0.391D-01 0.135D+00 0.376D+00 Coeff: 0.386D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=6.62D-06 DE=-1.44D-08 OVMax= 1.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 9.87D-01 8.45D-01 4.21D-01 6.92D-01 CP: 6.99D-01 6.17D-01 E= -4739.89801943835 Delta-E= -0.000000004155 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.89801943835 IErMin= 8 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.348D-02 0.194D-01 0.146D-01 0.602D-01 0.194D+00 Coeff-Com: 0.283D+00 0.426D+00 Coeff: -0.666D-03 0.348D-02 0.194D-01 0.146D-01 0.602D-01 0.194D+00 Coeff: 0.283D+00 0.426D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.12D-06 DE=-4.15D-09 OVMax= 9.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 9.87D-01 8.45D-01 4.22D-01 6.96D-01 CP: 7.00D-01 6.42D-01 6.22D-01 E= -4739.89801943814 Delta-E= 0.000000000211 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4739.89801943835 IErMin= 9 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.980D-03 0.592D-02 0.480D-02 0.242D-01 0.866D-01 Coeff-Com: 0.153D+00 0.331D+00 0.394D+00 Coeff: -0.254D-03 0.980D-03 0.592D-02 0.480D-02 0.242D-01 0.866D-01 Coeff: 0.153D+00 0.331D+00 0.394D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.35D-09 MaxDP=1.19D-06 DE= 2.11D-10 OVMax= 4.24D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.92D-09 CP: 1.00D+00 9.87D-01 8.45D-01 4.22D-01 6.98D-01 CP: 6.99D-01 6.43D-01 7.05D-01 5.10D-01 E= -4739.89801943773 Delta-E= 0.000000000411 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4739.89801943835 IErMin=10 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.298D-03 0.201D-02 0.179D-02 0.107D-01 0.410D-01 Coeff-Com: 0.803D-01 0.196D+00 0.298D+00 0.370D+00 Coeff: -0.112D-03 0.298D-03 0.201D-02 0.179D-02 0.107D-01 0.410D-01 Coeff: 0.803D-01 0.196D+00 0.298D+00 0.370D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=4.21D-07 DE= 4.11D-10 OVMax= 1.21D-06 SCF Done: E(RB97D) = -4739.89801944 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0031 KE= 4.725054280214D+03 PE=-4.486286513854D+04 EE= 1.852687399675D+04 Leave Link 502 at Thu May 12 04:24:12 2016, MaxMem= 2147483648 cpu: 7312.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 04:24:15 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 04:24:15 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 04:27:03 2016, MaxMem= 2147483648 cpu: 1338.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57235253D-01-4.25443453D-01-1.05473054D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016517 -0.000007318 0.000041718 2 15 0.000045196 0.000076050 -0.000002512 3 14 -0.000020895 0.000000277 -0.000034094 4 6 -0.000023160 -0.000018378 0.000017769 5 6 0.000016502 -0.000004038 0.000002179 6 6 -0.000004773 -0.000000622 -0.000002438 7 1 -0.000014562 0.000002578 0.000005156 8 6 -0.000024327 0.000015408 0.000029419 9 6 0.000010397 0.000017679 -0.000034371 10 1 0.000007725 0.000009524 -0.000002813 11 6 0.000040793 -0.000015159 0.000007567 12 6 -0.000000268 -0.000005852 -0.000046322 13 1 0.000012259 -0.000006775 0.000013085 14 1 0.000006555 -0.000000920 0.000002742 15 1 -0.000007921 0.000000669 0.000012540 16 6 -0.000008338 0.000012945 0.000003728 17 1 0.000005097 0.000000901 -0.000001144 18 1 0.000002876 0.000001200 -0.000001699 19 1 0.000002586 -0.000000752 0.000001067 20 6 0.000029305 0.000005670 -0.000007990 21 1 -0.000005945 -0.000010006 0.000000145 22 1 0.000000509 0.000001933 0.000006861 23 1 -0.000004701 -0.000000975 -0.000017954 24 6 0.000005559 0.000005756 -0.000010772 25 6 -0.000013928 0.000036465 -0.000025177 26 6 -0.000023592 -0.000004969 -0.000010511 27 1 -0.000006798 -0.000007526 0.000000597 28 6 -0.000004151 -0.000015785 0.000024111 29 6 0.000010735 0.000001900 0.000007500 30 1 0.000006427 0.000001764 0.000010906 31 6 0.000009543 0.000011438 -0.000004995 32 6 0.000001029 -0.000017379 -0.000037618 33 1 0.000000679 0.000007205 0.000008347 34 1 -0.000001187 0.000001677 -0.000002858 35 1 -0.000016270 -0.000003037 0.000003344 36 6 0.000004242 -0.000013617 0.000010048 37 1 -0.000002767 0.000006421 0.000003202 38 1 -0.000006886 0.000003538 -0.000001945 39 1 -0.000000047 0.000000896 -0.000001559 40 6 -0.000002985 -0.000002917 -0.000014336 41 1 -0.000014545 0.000017531 -0.000008552 42 1 -0.000002575 0.000003583 -0.000004313 43 1 0.000000211 0.000002498 -0.000001595 44 6 -0.000038935 0.000002110 0.000013623 45 6 -0.000029438 -0.000009640 0.000024021 46 6 0.000000061 -0.000003375 -0.000000912 47 1 -0.000002040 0.000003380 -0.000009229 48 6 0.000017032 0.000025220 -0.000013161 49 6 0.000011090 0.000005656 0.000005001 50 1 0.000010005 0.000000597 0.000004959 51 6 -0.000009384 -0.000022825 0.000024071 52 6 0.000023979 -0.000002309 -0.000001013 53 1 0.000004307 -0.000004583 -0.000003197 54 1 0.000003085 -0.000005413 -0.000000682 55 1 0.000006299 0.000009265 0.000007104 56 6 0.000007774 0.000018423 -0.000003522 57 1 0.000003585 -0.000005729 0.000001352 58 1 0.000001907 -0.000005193 -0.000002043 59 1 0.000002784 -0.000004194 0.000000746 60 6 0.000015946 -0.000015034 0.000003503 61 1 0.000002979 -0.000000675 0.000008824 62 1 0.000001606 -0.000003207 -0.000002039 63 1 -0.000002357 -0.000002485 0.000000749 64 6 -0.000064713 -0.000060975 -0.000013898 65 6 -0.000003883 0.000016367 0.000025667 66 6 -0.000004273 -0.000003953 0.000010970 67 1 -0.000000539 -0.000010690 0.000005849 68 6 0.000026288 -0.000011866 -0.000008726 69 6 0.000005937 0.000013391 -0.000003959 70 1 0.000001818 -0.000001672 -0.000011857 71 6 -0.000021899 -0.000008241 -0.000021814 72 6 -0.000001188 -0.000006189 0.000009870 73 1 0.000010964 -0.000002021 0.000013682 74 1 -0.000000972 0.000000095 0.000000472 75 1 0.000004138 0.000004960 0.000005114 76 6 0.000010815 -0.000017825 -0.000008338 77 1 -0.000003968 -0.000001856 0.000000282 78 1 -0.000002495 -0.000002887 -0.000001406 79 1 -0.000001705 -0.000002400 0.000004736 80 6 0.000027590 -0.000007720 -0.000031991 81 1 0.000005703 0.000000954 -0.000015987 82 1 0.000002113 0.000001273 0.000009443 83 1 0.000003801 -0.000005240 0.000001429 84 1 0.000003104 0.000000040 0.000000179 85 6 -0.000003789 0.000017870 -0.000011360 86 6 -0.000004990 0.000027915 -0.000009218 87 1 0.000003093 -0.000000100 -0.000000289 88 1 0.000003532 0.000001352 0.000002281 89 6 0.000010733 0.000000389 -0.000001340 90 6 -0.000008272 -0.000009987 -0.000001709 91 6 0.000013014 -0.000005756 0.000008285 92 1 0.000005342 0.000013014 0.000003983 93 1 -0.000006340 0.000001428 -0.000009154 94 6 0.000004630 -0.000018285 -0.000016567 95 6 0.000008180 -0.000005299 0.000027474 96 6 0.000010325 -0.000007228 0.000020582 97 6 -0.000008824 -0.000012733 -0.000004480 98 15 0.000006616 -0.000018591 0.000012263 99 1 0.000006586 0.000001573 -0.000005827 100 1 0.000000818 0.000002373 -0.000003966 101 1 0.000007149 -0.000013193 -0.000012548 102 1 -0.000004892 0.000004887 -0.000014375 103 1 0.000000839 0.000003983 -0.000000536 104 1 0.000003095 0.000002531 0.000002779 105 14 -0.000092135 0.000074705 0.000011258 106 6 0.000033009 -0.000018972 -0.000004411 107 15 0.000052193 -0.000060604 -0.000019182 108 6 0.000028200 0.000003245 -0.000026379 109 6 -0.000005140 0.000031632 0.000004570 110 6 -0.000007123 -0.000000109 0.000011309 111 6 -0.000006994 0.000013810 -0.000015595 112 6 0.000010291 -0.000003940 0.000016038 113 6 0.000007324 0.000006243 -0.000000810 114 6 -0.000007722 0.000023231 -0.000008069 115 6 0.000001999 -0.000004396 0.000035524 116 6 -0.000014191 -0.000003788 0.000023836 117 6 -0.000003206 0.000006953 -0.000014252 118 6 0.000027586 -0.000001190 0.000016293 119 6 0.000003197 0.000018029 -0.000000420 120 1 -0.000003351 -0.000008541 0.000000651 121 6 -0.000025701 -0.000003975 0.000012123 122 1 -0.000013518 0.000006417 0.000008053 123 1 -0.000000834 0.000004634 0.000000414 124 1 0.000003883 0.000013440 0.000007856 125 1 -0.000005414 0.000010518 0.000013235 126 1 -0.000006320 0.000003107 -0.000004591 127 1 -0.000002334 0.000002048 -0.000001102 128 1 0.000000570 0.000009335 -0.000008508 129 6 -0.000005075 -0.000023508 -0.000004828 130 6 0.000006879 0.000013611 0.000006752 131 6 -0.000019979 0.000025850 0.000019900 132 6 -0.000022862 -0.000025788 0.000011107 133 6 -0.000001384 0.000011459 0.000033010 134 6 -0.000001837 0.000001174 0.000006365 135 6 0.000008009 0.000003523 -0.000011653 136 6 -0.000017921 0.000005050 0.000005744 137 6 -0.000012462 -0.000004076 0.000012151 138 1 0.000014074 -0.000004305 0.000006821 139 6 0.000019244 -0.000017956 -0.000017186 140 1 -0.000003358 -0.000008593 -0.000006293 141 1 -0.000003052 -0.000005310 -0.000002792 142 1 0.000008238 -0.000008211 -0.000008879 143 1 -0.000003213 0.000011111 -0.000008641 144 1 -0.000010671 -0.000014595 -0.000013435 145 1 0.000003086 0.000001408 -0.000005791 146 1 0.000019892 0.000021031 -0.000000484 147 1 -0.000004675 -0.000007739 0.000013135 148 6 -0.000012215 -0.000020113 -0.000020641 149 1 -0.000007517 -0.000002615 0.000009257 150 1 -0.000002617 -0.000003139 -0.000001005 151 1 -0.000021671 -0.000009202 -0.000002852 152 1 -0.000007635 -0.000001316 -0.000013465 153 1 0.000013208 0.000003943 -0.000006278 154 1 0.000000234 -0.000002705 0.000007379 155 1 0.000003085 -0.000029163 -0.000004277 156 1 -0.000002975 0.000006666 -0.000001998 157 1 -0.000000176 0.000001561 -0.000004877 158 1 0.000000839 0.000003017 0.000000235 159 6 0.000013474 0.000001688 -0.000009033 160 6 -0.000009592 -0.000013379 -0.000006544 161 1 0.000001583 0.000000629 -0.000003098 162 1 -0.000003485 -0.000001701 0.000004354 163 1 -0.000002645 -0.000004239 0.000001480 164 1 -0.000002438 0.000000764 0.000005672 165 1 -0.000003592 0.000004757 0.000002330 166 1 -0.000000962 -0.000000577 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092135 RMS 0.000014583 Leave Link 716 at Thu May 12 04:27:03 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000117517 RMS 0.000018584 Search for a local minimum. Step number 30 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18584D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.55D-08 DEPred=-1.94D-06 R= 3.39D-02 Trust test= 3.39D-02 RLast= 8.47D-03 DXMaxT set to 5.95D-02 ITU= -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00376 0.00523 0.00529 0.00535 Eigenvalues --- 0.00543 0.00547 0.00562 0.00569 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00584 0.00585 Eigenvalues --- 0.00587 0.00589 0.00595 0.00600 0.00602 Eigenvalues --- 0.00608 0.00617 0.00631 0.00656 0.00765 Eigenvalues --- 0.00830 0.00908 0.01043 0.01093 0.01151 Eigenvalues --- 0.01162 0.01189 0.01197 0.01218 0.01244 Eigenvalues --- 0.01254 0.01261 0.01271 0.01282 0.01294 Eigenvalues --- 0.01303 0.01316 0.01322 0.01337 0.01353 Eigenvalues --- 0.01367 0.01383 0.01396 0.01409 0.01444 Eigenvalues --- 0.01455 0.01463 0.01464 0.01467 0.01470 Eigenvalues --- 0.01475 0.01484 0.01510 0.01559 0.01650 Eigenvalues --- 0.01671 0.01730 0.01736 0.01776 0.01808 Eigenvalues --- 0.01833 0.01857 0.01874 0.01894 0.01905 Eigenvalues --- 0.01921 0.01932 0.01953 0.01978 0.01999 Eigenvalues --- 0.02019 0.02029 0.02030 0.02030 0.02031 Eigenvalues --- 0.02032 0.02033 0.02035 0.02035 0.02035 Eigenvalues --- 0.02037 0.02040 0.02048 0.02049 0.02050 Eigenvalues --- 0.02053 0.02056 0.02057 0.02060 0.02062 Eigenvalues --- 0.02063 0.02065 0.02074 0.02077 0.02280 Eigenvalues --- 0.03027 0.03248 0.03374 0.03620 0.03987 Eigenvalues --- 0.04614 0.05351 0.05685 0.06138 0.06417 Eigenvalues --- 0.06831 0.06897 0.06940 0.06967 0.06978 Eigenvalues --- 0.06989 0.07018 0.07039 0.07048 0.07049 Eigenvalues --- 0.07052 0.07062 0.07064 0.07065 0.07066 Eigenvalues --- 0.07067 0.07072 0.07074 0.07082 0.07084 Eigenvalues --- 0.07086 0.07106 0.07109 0.07121 0.07124 Eigenvalues --- 0.07132 0.07134 0.07136 0.07145 0.07148 Eigenvalues --- 0.07148 0.07148 0.07154 0.07159 0.07164 Eigenvalues --- 0.07174 0.07182 0.07184 0.07185 0.07194 Eigenvalues --- 0.07211 0.07216 0.07217 0.07249 0.07275 Eigenvalues --- 0.07293 0.07357 0.07394 0.07598 0.08083 Eigenvalues --- 0.08335 0.09116 0.09874 0.10563 0.11383 Eigenvalues --- 0.11732 0.12170 0.13247 0.14414 0.15190 Eigenvalues --- 0.15478 0.15553 0.15766 0.15893 0.15944 Eigenvalues --- 0.15964 0.15975 0.15991 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16007 0.16012 0.16016 0.16020 0.16024 Eigenvalues --- 0.16030 0.16041 0.16054 0.16143 0.16177 Eigenvalues --- 0.16285 0.16355 0.16494 0.16652 0.17991 Eigenvalues --- 0.18941 0.20547 0.20948 0.21153 0.21268 Eigenvalues --- 0.21296 0.21566 0.21821 0.22088 0.22150 Eigenvalues --- 0.23061 0.23384 0.23401 0.23430 0.23443 Eigenvalues --- 0.23458 0.23464 0.23465 0.23470 0.23471 Eigenvalues --- 0.23473 0.23478 0.23484 0.23489 0.23496 Eigenvalues --- 0.23511 0.23670 0.23787 0.24320 0.24611 Eigenvalues --- 0.24716 0.24801 0.24863 0.24918 0.24961 Eigenvalues --- 0.24975 0.24980 0.24980 0.24982 0.24985 Eigenvalues --- 0.24988 0.24989 0.24990 0.24992 0.24993 Eigenvalues --- 0.24993 0.24994 0.24996 0.24997 0.24997 Eigenvalues --- 0.24998 0.24998 0.24998 0.24999 0.25077 Eigenvalues --- 0.25351 0.26047 0.26804 0.26849 0.29778 Eigenvalues --- 0.30030 0.30465 0.30517 0.30540 0.30586 Eigenvalues --- 0.30607 0.30704 0.30777 0.30828 0.30913 Eigenvalues --- 0.30925 0.30932 0.30941 0.30944 0.30964 Eigenvalues --- 0.30991 0.31012 0.31031 0.31043 0.31081 Eigenvalues --- 0.31223 0.31285 0.31599 0.31672 0.32075 Eigenvalues --- 0.32715 0.33222 0.33283 0.33300 0.33313 Eigenvalues --- 0.33333 0.33340 0.33352 0.33389 0.33426 Eigenvalues --- 0.33437 0.33463 0.33480 0.33508 0.33510 Eigenvalues --- 0.33519 0.33551 0.33569 0.33579 0.33582 Eigenvalues --- 0.33592 0.33602 0.33613 0.33622 0.33629 Eigenvalues --- 0.33635 0.33652 0.33653 0.33654 0.33656 Eigenvalues --- 0.33673 0.33676 0.33678 0.33696 0.33703 Eigenvalues --- 0.33709 0.33712 0.33717 0.33720 0.33729 Eigenvalues --- 0.33735 0.33738 0.33741 0.33743 0.33745 Eigenvalues --- 0.33749 0.33755 0.33758 0.33766 0.33769 Eigenvalues --- 0.33773 0.33779 0.33792 0.33802 0.33806 Eigenvalues --- 0.33811 0.33820 0.33837 0.33869 0.33919 Eigenvalues --- 0.33937 0.33948 0.33981 0.34008 0.34013 Eigenvalues --- 0.34159 0.34182 0.34225 0.34325 0.34409 Eigenvalues --- 0.34446 0.34453 0.34463 0.34469 0.34472 Eigenvalues --- 0.34473 0.34475 0.34480 0.34499 0.34516 Eigenvalues --- 0.34525 0.34532 0.34539 0.34542 0.34587 Eigenvalues --- 0.34761 0.35180 0.35778 0.36048 0.37085 Eigenvalues --- 0.37912 0.38229 0.38745 0.39100 0.39202 Eigenvalues --- 0.39256 0.39473 0.39558 0.39735 0.39741 Eigenvalues --- 0.40039 0.40429 0.40496 0.41598 0.41753 Eigenvalues --- 0.42246 0.42389 0.42475 0.42555 0.42744 Eigenvalues --- 0.42851 0.42946 0.43618 0.43658 0.44066 Eigenvalues --- 0.44133 0.44155 0.44263 0.44312 0.44399 Eigenvalues --- 0.44518 0.44601 0.44625 0.44659 0.44674 Eigenvalues --- 0.44693 0.44715 0.44834 0.45150 0.45236 Eigenvalues --- 0.45296 0.45323 0.45372 0.45406 0.45450 Eigenvalues --- 0.45502 0.45566 0.47789 0.52645 0.54294 Eigenvalues --- 0.58876 0.76801 0.83132 0.88684 1.00149 Eigenvalues --- 1.05989 1.11944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.02672531D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.41D-06 SmlDif= 1.00D-05 RMS Error= 0.3912392003D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.73408 0.14767 0.11918 -0.00495 0.00402 Iteration 1 RMS(Cart)= 0.00223046 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.01D-02 DCOld= 1.00D+10 DXMaxT= 5.95D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60365 0.00001 0.00001 -0.00007 -0.00005 4.60360 R2 3.52485 -0.00002 -0.00003 0.00007 0.00004 3.52489 R3 3.53253 -0.00005 -0.00003 0.00006 0.00003 3.53256 R4 4.31892 -0.00003 -0.00007 0.00024 0.00017 4.31909 R5 4.30637 0.00006 0.00002 0.00017 0.00020 4.30657 R6 3.52256 -0.00001 -0.00004 0.00016 0.00012 3.52268 R7 3.51689 0.00005 -0.00002 0.00019 0.00018 3.51706 R8 4.73997 0.00001 -0.00006 0.00059 0.00053 4.74050 R9 2.68557 -0.00002 0.00001 -0.00008 -0.00007 2.68550 R10 2.67788 0.00002 -0.00001 0.00002 0.00002 2.67789 R11 2.65051 0.00002 -0.00001 0.00004 0.00003 2.65054 R12 2.85693 0.00001 -0.00001 0.00006 0.00005 2.85697 R13 2.06036 0.00002 0.00001 -0.00002 -0.00001 2.06034 R14 2.63575 0.00003 0.00001 -0.00001 0.00000 2.63574 R15 2.64042 0.00006 0.00001 0.00001 0.00002 2.64043 R16 2.85548 0.00001 0.00000 0.00003 0.00002 2.85550 R17 2.06025 0.00001 0.00001 -0.00003 -0.00002 2.06023 R18 2.64238 0.00004 0.00000 0.00002 0.00002 2.64241 R19 2.83979 0.00002 -0.00004 0.00020 0.00016 2.83996 R20 2.07275 0.00002 0.00002 -0.00006 -0.00004 2.07270 R21 2.06922 -0.00001 0.00001 -0.00007 -0.00006 2.06916 R22 2.06612 -0.00001 0.00001 -0.00005 -0.00004 2.06608 R23 2.08009 0.00000 0.00001 -0.00006 -0.00004 2.08004 R24 2.07371 0.00000 0.00001 -0.00005 -0.00004 2.07367 R25 2.07471 0.00000 0.00001 -0.00005 -0.00004 2.07467 R26 2.06377 0.00000 0.00002 -0.00006 -0.00005 2.06373 R27 2.07004 0.00000 0.00001 -0.00004 -0.00003 2.07001 R28 2.07534 -0.00001 0.00001 -0.00007 -0.00006 2.07528 R29 2.66578 0.00001 0.00003 -0.00008 -0.00005 2.66573 R30 2.69315 -0.00003 0.00002 -0.00013 -0.00011 2.69304 R31 2.65286 0.00003 0.00000 0.00001 0.00001 2.65287 R32 2.84934 0.00003 -0.00002 0.00013 0.00010 2.84944 R33 2.06136 0.00001 0.00001 -0.00001 -0.00001 2.06135 R34 2.63199 0.00005 0.00000 0.00002 0.00002 2.63201 R35 2.64715 0.00004 0.00000 0.00001 0.00001 2.64716 R36 2.85622 0.00001 0.00000 0.00003 0.00002 2.85624 R37 2.06115 0.00001 0.00001 -0.00002 -0.00001 2.06114 R38 2.63997 0.00002 -0.00001 0.00005 0.00004 2.64002 R39 2.86073 0.00000 -0.00002 0.00008 0.00006 2.86079 R40 2.06086 0.00000 0.00001 -0.00006 -0.00005 2.06082 R41 2.07222 0.00000 0.00001 -0.00004 -0.00003 2.07219 R42 2.07412 0.00001 0.00002 -0.00006 -0.00004 2.07408 R43 2.07844 0.00000 0.00001 -0.00006 -0.00005 2.07839 R44 2.07718 0.00000 0.00001 -0.00005 -0.00004 2.07715 R45 2.07290 0.00000 0.00001 -0.00005 -0.00004 2.07286 R46 2.07390 0.00002 0.00001 -0.00003 -0.00002 2.07388 R47 2.07201 -0.00001 0.00001 -0.00007 -0.00006 2.07195 R48 2.07955 0.00000 0.00002 -0.00008 -0.00006 2.07949 R49 2.66695 -0.00002 0.00001 -0.00005 -0.00004 2.66691 R50 2.69469 0.00003 0.00000 0.00002 0.00002 2.69471 R51 2.65127 0.00003 0.00000 0.00000 0.00001 2.65128 R52 2.84647 -0.00003 0.00001 -0.00007 -0.00006 2.84641 R53 2.06247 0.00001 0.00001 -0.00003 -0.00002 2.06245 R54 2.63364 0.00003 0.00001 -0.00001 0.00000 2.63363 R55 2.64617 0.00002 0.00001 -0.00003 -0.00002 2.64615 R56 2.85668 0.00001 0.00000 0.00002 0.00002 2.85670 R57 2.06176 0.00001 0.00001 -0.00002 -0.00001 2.06175 R58 2.64185 0.00003 0.00000 0.00003 0.00003 2.64187 R59 2.86296 0.00002 -0.00002 0.00011 0.00009 2.86305 R60 2.07593 0.00000 0.00002 -0.00008 -0.00006 2.07586 R61 2.07565 0.00000 0.00001 -0.00004 -0.00003 2.07561 R62 2.06329 -0.00001 0.00002 -0.00008 -0.00007 2.06323 R63 2.08018 0.00000 0.00001 -0.00006 -0.00004 2.08014 R64 2.07594 0.00000 0.00001 -0.00005 -0.00004 2.07590 R65 2.07378 0.00000 0.00001 -0.00006 -0.00005 2.07373 R66 2.07564 0.00000 0.00002 -0.00007 -0.00006 2.07558 R67 2.07308 0.00000 0.00001 -0.00005 -0.00004 2.07304 R68 2.07718 0.00000 0.00002 -0.00007 -0.00005 2.07713 R69 2.69004 0.00004 0.00001 0.00001 0.00003 2.69007 R70 2.68593 0.00008 0.00001 0.00001 0.00002 2.68595 R71 2.64709 0.00003 0.00000 0.00003 0.00003 2.64712 R72 2.86278 0.00002 -0.00002 0.00010 0.00008 2.86286 R73 2.06128 0.00001 0.00001 -0.00003 -0.00002 2.06126 R74 2.63982 0.00002 0.00001 -0.00002 -0.00002 2.63980 R75 2.63975 0.00001 0.00001 -0.00004 -0.00003 2.63971 R76 2.85656 0.00002 0.00000 0.00003 0.00002 2.85658 R77 2.06158 0.00001 0.00001 -0.00003 -0.00002 2.06156 R78 2.64696 0.00002 0.00000 -0.00001 0.00000 2.64695 R79 2.85360 0.00002 -0.00001 0.00007 0.00005 2.85366 R80 2.07601 -0.00001 0.00001 -0.00008 -0.00007 2.07595 R81 2.07431 0.00000 0.00001 -0.00006 -0.00005 2.07427 R82 2.07517 0.00001 0.00001 -0.00005 -0.00004 2.07513 R83 2.07470 0.00000 0.00001 -0.00006 -0.00005 2.07465 R84 2.08111 0.00000 0.00001 -0.00005 -0.00004 2.08107 R85 2.07473 0.00000 0.00001 -0.00006 -0.00004 2.07468 R86 2.07293 0.00000 0.00002 -0.00009 -0.00007 2.07286 R87 2.06935 -0.00001 0.00001 -0.00007 -0.00005 2.06930 R88 2.06714 0.00000 0.00001 -0.00004 -0.00003 2.06711 R89 2.07432 0.00000 0.00001 -0.00006 -0.00004 2.07428 R90 2.85637 0.00001 0.00000 0.00002 0.00002 2.85639 R91 2.08056 0.00000 0.00001 -0.00005 -0.00004 2.08052 R92 2.07525 0.00000 0.00001 -0.00005 -0.00004 2.07521 R93 2.63548 0.00003 0.00001 -0.00004 -0.00003 2.63545 R94 2.63980 0.00004 0.00000 0.00000 0.00001 2.63981 R95 2.65247 0.00002 -0.00002 0.00006 0.00005 2.65252 R96 2.06142 0.00001 0.00001 -0.00003 -0.00002 2.06141 R97 2.06131 0.00001 0.00001 -0.00003 -0.00002 2.06129 R98 2.64312 0.00003 0.00000 0.00001 0.00001 2.64313 R99 2.68695 -0.00001 0.00000 -0.00003 -0.00003 2.68692 R100 2.85764 0.00001 -0.00001 0.00007 0.00005 2.85769 R101 2.69947 0.00004 0.00001 0.00004 0.00005 2.69952 R102 2.86427 0.00002 -0.00002 0.00010 0.00008 2.86435 R103 3.50927 -0.00002 -0.00001 0.00001 0.00001 3.50928 R104 2.07597 0.00001 0.00002 -0.00007 -0.00005 2.07592 R105 2.07399 0.00000 0.00001 -0.00005 -0.00004 2.07395 R106 2.06896 0.00000 0.00001 -0.00005 -0.00004 2.06892 R107 2.07491 -0.00001 0.00001 -0.00009 -0.00007 2.07483 R108 2.07316 0.00000 0.00001 -0.00006 -0.00004 2.07311 R109 2.07772 0.00000 0.00001 -0.00003 -0.00002 2.07770 R110 4.33483 -0.00005 0.00005 -0.00041 -0.00036 4.33447 R111 3.50480 0.00000 0.00002 -0.00004 -0.00002 3.50478 R112 4.37145 0.00008 -0.00005 0.00060 0.00055 4.37200 R113 2.69094 -0.00003 -0.00001 -0.00001 -0.00001 2.69092 R114 2.68292 0.00006 0.00002 -0.00003 -0.00001 2.68291 R115 3.50661 0.00000 0.00000 0.00010 0.00010 3.50671 R116 3.55402 0.00003 -0.00003 0.00029 0.00026 3.55428 R117 2.64125 0.00003 0.00000 0.00003 0.00003 2.64127 R118 2.85243 -0.00002 -0.00002 0.00005 0.00003 2.85246 R119 2.65119 0.00002 0.00000 -0.00001 0.00000 2.65119 R120 2.85131 0.00000 -0.00001 0.00002 0.00001 2.85132 R121 2.69384 0.00002 0.00004 -0.00008 -0.00005 2.69379 R122 2.68580 0.00002 0.00000 0.00003 0.00004 2.68583 R123 2.68699 0.00004 0.00001 0.00004 0.00005 2.68704 R124 2.69402 0.00002 0.00004 -0.00011 -0.00008 2.69395 R125 2.06146 0.00001 0.00001 -0.00003 -0.00002 2.06144 R126 2.64308 0.00003 0.00001 -0.00002 -0.00001 2.64307 R127 2.06949 -0.00001 0.00002 -0.00009 -0.00007 2.06942 R128 2.07296 0.00000 0.00001 -0.00005 -0.00004 2.07292 R129 2.07332 0.00000 0.00001 -0.00003 -0.00003 2.07329 R130 2.63644 0.00003 0.00001 -0.00002 -0.00001 2.63643 R131 2.06122 0.00002 0.00001 -0.00002 -0.00001 2.06121 R132 2.07283 0.00001 0.00003 -0.00012 -0.00009 2.07273 R133 2.07250 0.00000 0.00001 -0.00006 -0.00004 2.07246 R134 2.06538 0.00000 0.00000 0.00001 0.00001 2.06538 R135 2.64141 0.00002 -0.00002 0.00007 0.00005 2.64146 R136 2.85873 0.00000 -0.00003 0.00012 0.00009 2.85882 R137 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R138 2.85861 0.00000 -0.00003 0.00009 0.00006 2.85867 R139 2.65184 0.00001 -0.00001 0.00005 0.00003 2.65187 R140 2.85171 0.00000 -0.00002 0.00006 0.00004 2.85175 R141 2.64503 0.00002 -0.00001 0.00003 0.00002 2.64506 R142 2.85316 -0.00002 -0.00001 0.00002 0.00001 2.85317 R143 2.85629 0.00001 0.00000 0.00002 0.00002 2.85631 R144 2.05933 0.00001 0.00001 -0.00002 -0.00001 2.05932 R145 2.63625 0.00002 0.00001 -0.00003 -0.00003 2.63622 R146 2.07277 0.00001 0.00002 -0.00009 -0.00007 2.07271 R147 2.06909 0.00000 0.00002 -0.00007 -0.00006 2.06903 R148 2.07313 -0.00001 0.00000 -0.00002 -0.00002 2.07311 R149 2.63497 0.00003 0.00000 0.00000 0.00000 2.63497 R150 2.06042 0.00002 0.00001 -0.00002 -0.00001 2.06041 R151 2.07018 -0.00002 0.00002 -0.00012 -0.00010 2.07008 R152 2.07328 0.00001 0.00002 -0.00008 -0.00006 2.07322 R153 2.06749 -0.00003 -0.00001 0.00001 0.00000 2.06750 R154 2.06009 0.00001 0.00001 -0.00003 -0.00002 2.06007 R155 2.63429 0.00004 0.00001 -0.00001 -0.00001 2.63429 R156 2.06453 0.00001 0.00001 -0.00005 -0.00004 2.06449 R157 2.07273 0.00000 0.00001 -0.00006 -0.00004 2.07269 R158 2.07191 -0.00002 0.00001 -0.00008 -0.00007 2.07184 R159 2.63547 0.00002 0.00001 -0.00006 -0.00005 2.63542 R160 2.06030 0.00002 0.00001 -0.00002 -0.00001 2.06029 R161 2.06991 0.00002 0.00001 -0.00005 -0.00004 2.06987 R162 2.07216 0.00000 0.00001 -0.00007 -0.00005 2.07210 R163 2.07279 -0.00003 0.00001 -0.00009 -0.00007 2.07271 R164 2.07718 0.00000 0.00001 -0.00005 -0.00003 2.07715 R165 2.07927 0.00000 0.00001 -0.00007 -0.00005 2.07922 R166 2.07329 0.00000 0.00001 -0.00005 -0.00004 2.07324 R167 2.85342 0.00001 -0.00001 0.00004 0.00003 2.85345 R168 2.85466 0.00001 0.00000 0.00002 0.00001 2.85467 R169 2.08094 0.00000 0.00001 -0.00005 -0.00004 2.08090 R170 2.07471 0.00000 0.00001 -0.00006 -0.00005 2.07466 R171 2.07359 0.00000 0.00001 -0.00006 -0.00004 2.07354 R172 2.08000 0.00000 0.00001 -0.00005 -0.00004 2.07996 R173 2.07513 0.00000 0.00001 -0.00006 -0.00005 2.07508 R174 2.07344 0.00000 0.00001 -0.00005 -0.00004 2.07340 A1 2.39380 -0.00001 -0.00006 0.00008 0.00002 2.39381 A2 1.65021 0.00000 0.00002 0.00012 0.00014 1.65036 A3 1.56656 0.00002 -0.00006 0.00041 0.00035 1.56691 A4 1.79992 0.00002 -0.00003 0.00005 0.00002 1.79994 A5 1.77359 0.00000 0.00007 -0.00038 -0.00031 1.77328 A6 2.40827 -0.00005 0.00005 -0.00024 -0.00019 2.40808 A7 2.47120 0.00012 0.00010 0.00001 0.00011 2.47131 A8 1.69530 -0.00011 0.00011 -0.00017 -0.00006 1.69524 A9 1.83884 0.00005 0.00003 0.00018 0.00021 1.83904 A10 2.00973 0.00001 0.00002 -0.00038 -0.00035 2.00938 A11 1.42292 -0.00001 0.00007 -0.00017 -0.00010 1.42282 A12 2.12508 0.00009 0.00008 0.00032 0.00040 2.12549 A13 2.08045 -0.00003 0.00000 0.00005 0.00005 2.08050 A14 2.11955 0.00000 0.00001 -0.00015 -0.00013 2.11942 A15 2.08161 0.00003 -0.00002 0.00013 0.00011 2.08172 A16 2.07250 0.00001 0.00003 -0.00013 -0.00011 2.07240 A17 2.17034 -0.00004 -0.00001 0.00002 0.00001 2.17035 A18 2.04027 0.00003 -0.00002 0.00011 0.00010 2.04036 A19 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A20 2.14117 -0.00001 -0.00002 0.00008 0.00006 2.14123 A21 2.07954 0.00000 0.00002 -0.00008 -0.00006 2.07948 A22 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 A23 2.11566 0.00000 0.00000 -0.00001 -0.00001 2.11565 A24 2.11367 0.00001 0.00000 0.00002 0.00002 2.11368 A25 2.08552 0.00000 0.00000 0.00000 0.00000 2.08553 A26 2.13128 0.00000 0.00000 -0.00002 -0.00002 2.13126 A27 2.06637 0.00000 0.00000 0.00002 0.00002 2.06638 A28 2.08630 -0.00002 0.00000 -0.00005 -0.00005 2.08625 A29 2.13057 0.00000 -0.00001 -0.00001 -0.00002 2.13055 A30 2.06631 0.00002 0.00000 0.00007 0.00007 2.06638 A31 1.94453 -0.00001 0.00000 -0.00005 -0.00005 1.94448 A32 1.91976 0.00000 -0.00002 0.00008 0.00006 1.91983 A33 1.95465 0.00002 -0.00001 0.00011 0.00009 1.95474 A34 1.89381 0.00000 0.00001 -0.00002 -0.00001 1.89380 A35 1.87383 0.00000 0.00002 -0.00008 -0.00006 1.87377 A36 1.87465 0.00000 0.00001 -0.00005 -0.00004 1.87461 A37 1.93287 0.00000 0.00001 -0.00003 -0.00002 1.93285 A38 1.94085 0.00000 -0.00002 0.00007 0.00005 1.94090 A39 1.94006 0.00000 -0.00001 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-0.00006 0.26118 D310 2.35462 0.00001 0.00003 0.00000 0.00003 2.35465 D311 3.12219 0.00000 -0.00004 -0.00038 -0.00042 3.12177 D312 -0.02605 0.00000 -0.00001 -0.00020 -0.00021 -0.02626 D313 -0.00671 0.00001 0.00000 0.00021 0.00021 -0.00650 D314 3.12823 0.00001 0.00003 0.00038 0.00042 3.12865 D315 3.13058 -0.00001 0.00001 0.00048 0.00049 3.13108 D316 -0.03910 -0.00001 -0.00010 0.00056 0.00046 -0.03864 D317 -0.02485 -0.00001 -0.00004 -0.00016 -0.00020 -0.02504 D318 3.08865 -0.00002 -0.00014 -0.00009 -0.00023 3.08842 D319 3.11655 0.00000 -0.00013 0.00035 0.00023 3.11678 D320 -0.06216 0.00001 -0.00010 0.00024 0.00014 -0.06202 D321 -0.02639 0.00000 0.00003 -0.00032 -0.00029 -0.02668 D322 3.07808 0.00001 0.00005 -0.00044 -0.00039 3.07770 D323 3.13505 -0.00001 0.00015 -0.00059 -0.00044 3.13462 D324 -0.05668 -0.00001 0.00018 -0.00056 -0.00038 -0.05705 D325 -0.00526 -0.00001 0.00001 0.00005 0.00006 -0.00520 D326 3.08619 0.00000 0.00003 0.00008 0.00012 3.08631 D327 0.00985 0.00000 -0.00007 0.00014 0.00007 0.00992 D328 -3.12515 0.00000 -0.00002 0.00006 0.00004 -3.12512 D329 -3.13070 0.00000 -0.00004 -0.00001 -0.00005 -3.13074 D330 0.01748 0.00000 0.00002 -0.00009 -0.00008 0.01741 D331 -0.01172 0.00000 0.00001 0.00007 0.00008 -0.01164 D332 3.12325 0.00000 -0.00004 0.00015 0.00011 3.12335 D333 3.13775 0.00001 0.00008 -0.00010 -0.00002 3.13773 D334 -0.01047 0.00000 0.00003 -0.00002 0.00001 -0.01046 D335 3.13988 -0.00001 -0.00004 0.00013 0.00008 3.13996 D336 0.03441 0.00000 0.00005 -0.00019 -0.00014 0.03427 D337 0.00449 -0.00001 -0.00008 -0.00004 -0.00011 0.00437 D338 -3.10098 0.00000 0.00002 -0.00035 -0.00034 -3.10132 D339 1.19701 0.00000 -0.00013 0.00021 0.00008 1.19710 D340 -2.97412 -0.00001 -0.00013 0.00012 0.00000 -2.97412 D341 -0.90542 -0.00001 -0.00015 0.00018 0.00003 -0.90539 D342 -1.95108 0.00000 -0.00009 0.00038 0.00029 -1.95079 D343 0.16098 0.00000 -0.00009 0.00029 0.00020 0.16118 D344 2.22967 0.00000 -0.00011 0.00035 0.00024 2.22991 D345 0.03146 0.00001 0.00003 0.00009 0.00012 0.03158 D346 -3.13361 0.00000 0.00000 0.00004 0.00004 -3.13357 D347 -3.08438 0.00001 0.00012 0.00003 0.00015 -3.08423 D348 0.03373 0.00001 0.00009 -0.00003 0.00007 0.03380 D349 1.27452 0.00000 0.00022 -0.00075 -0.00053 1.27399 D350 -2.91663 0.00000 0.00023 -0.00082 -0.00059 -2.91722 D351 -0.82354 0.00000 0.00020 -0.00067 -0.00047 -0.82401 D352 -1.89455 0.00000 0.00012 -0.00068 -0.00056 -1.89511 D353 0.19748 0.00000 0.00013 -0.00075 -0.00062 0.19686 D354 2.29057 0.00000 0.00009 -0.00060 -0.00051 2.29007 D355 -3.13064 0.00001 0.00001 0.00005 0.00006 -3.13058 D356 0.03369 0.00000 -0.00003 0.00032 0.00029 0.03398 D357 0.04508 0.00000 -0.00001 0.00016 0.00014 0.04522 D358 -3.07377 -0.00001 -0.00006 0.00043 0.00037 -3.07340 D359 1.00061 0.00000 -0.00011 0.00040 0.00029 1.00090 D360 3.09642 0.00000 -0.00011 0.00038 0.00027 3.09669 D361 -1.09152 -0.00001 -0.00012 0.00035 0.00023 -1.09129 D362 -2.17708 0.00001 -0.00009 0.00028 0.00020 -2.17689 D363 -0.08128 0.00001 -0.00009 0.00027 0.00018 -0.08110 D364 2.01397 0.00000 -0.00010 0.00023 0.00014 2.01411 D365 0.03248 0.00001 -0.00004 0.00024 0.00020 0.03269 D366 -3.14150 0.00000 0.00004 -0.00009 -0.00005 -3.14155 D367 -3.06251 0.00000 -0.00007 0.00022 0.00015 -3.06236 D368 0.04669 0.00000 0.00001 -0.00011 -0.00010 0.04659 D369 1.22012 0.00000 -0.00008 0.00028 0.00020 1.22032 D370 -2.95877 0.00000 -0.00012 0.00039 0.00027 -2.95850 D371 -0.88724 -0.00001 -0.00012 0.00037 0.00025 -0.88699 D372 -1.97025 0.00000 -0.00006 0.00031 0.00026 -1.96999 D373 0.13405 0.00000 -0.00009 0.00042 0.00033 0.13437 D374 2.20558 -0.00001 -0.00009 0.00040 0.00031 2.20589 D375 -0.90193 0.00000 0.00017 -0.00109 -0.00092 -0.90285 D376 1.17610 -0.00001 0.00018 -0.00112 -0.00095 1.17516 D377 -3.00908 0.00000 0.00017 -0.00109 -0.00091 -3.01000 D378 2.24650 0.00000 0.00022 -0.00117 -0.00095 2.24556 D379 -1.95865 0.00000 0.00023 -0.00121 -0.00098 -1.95962 D380 0.13935 0.00000 0.00022 -0.00117 -0.00094 0.13841 D381 -0.02853 0.00000 -0.00006 0.00012 0.00006 -0.02847 D382 3.07770 0.00000 -0.00009 0.00032 0.00023 3.07793 D383 -3.13364 0.00000 0.00004 -0.00020 -0.00017 -3.13381 D384 -0.02741 0.00000 0.00001 0.00000 0.00000 -0.02741 D385 -0.00512 0.00000 0.00002 -0.00007 -0.00005 -0.00517 D386 -3.11120 0.00000 0.00005 -0.00027 -0.00022 -3.11142 D387 -3.12306 0.00000 0.00005 -0.00002 0.00003 -3.12303 D388 0.05405 0.00000 0.00008 -0.00022 -0.00014 0.05391 D389 -0.00760 0.00000 0.00000 -0.00004 -0.00004 -0.00764 D390 -3.12618 0.00000 0.00000 -0.00010 -0.00010 -3.12628 D391 -3.12627 -0.00001 -0.00004 0.00024 0.00019 -3.12608 D392 0.03833 0.00000 -0.00004 0.00017 0.00013 0.03846 D393 -0.02604 0.00000 0.00004 -0.00025 -0.00021 -0.02626 D394 3.09261 0.00000 0.00004 -0.00019 -0.00015 3.09246 D395 -3.13492 0.00000 -0.00004 0.00008 0.00004 -3.13488 D396 -0.01627 0.00000 -0.00004 0.00014 0.00010 -0.01617 D397 -1.43771 0.00000 0.00013 -0.00076 -0.00063 -1.43834 D398 0.64156 0.00000 0.00013 -0.00075 -0.00062 0.64094 D399 2.75959 0.00000 0.00012 -0.00073 -0.00061 2.75898 D400 1.66719 0.00000 0.00010 -0.00056 -0.00046 1.66673 D401 -2.53673 0.00000 0.00010 -0.00055 -0.00045 -2.53718 D402 -0.41870 0.00000 0.00009 -0.00053 -0.00044 -0.41914 D403 1.73725 0.00000 0.00015 -0.00090 -0.00074 1.73651 D404 -2.46651 0.00000 0.00015 -0.00089 -0.00074 -2.46725 D405 -0.35279 0.00000 0.00014 -0.00084 -0.00070 -0.35349 D406 -1.38046 0.00000 0.00015 -0.00096 -0.00081 -1.38126 D407 0.69897 0.00000 0.00015 -0.00095 -0.00080 0.69817 D408 2.81269 0.00000 0.00014 -0.00091 -0.00076 2.81192 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010101 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-6.841981D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 04:27:14 2016, MaxMem= 2147483648 cpu: 77.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.52D-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 15 0 -0.511601 0.143315 1.698357 2 15 0 3.398212 0.740308 1.250755 3 14 0 1.678801 -0.749254 1.115148 4 6 0 -1.192831 1.695063 2.477659 5 6 0 -2.510771 1.683063 3.009107 6 6 0 -3.039627 2.874063 3.527888 7 1 0 -4.055968 2.857079 3.922208 8 6 0 -2.325722 4.072211 3.541322 9 6 0 -1.030189 4.061148 3.018064 10 1 0 -0.444876 4.980924 3.014594 11 6 0 -0.453069 2.903694 2.486577 12 6 0 -3.406343 0.465461 3.041872 13 1 0 -3.126994 -0.215267 3.855263 14 1 0 -4.447976 0.770541 3.186266 15 1 0 -3.358387 -0.103410 2.109436 16 6 0 -2.943991 5.346389 4.068136 17 1 0 -3.370050 5.941816 3.246245 18 1 0 -3.753804 5.131208 4.776691 19 1 0 -2.195025 5.971623 4.571575 20 6 0 0.945144 2.987517 1.942057 21 1 0 0.992649 2.570197 0.933980 22 1 0 1.297259 4.024092 1.904204 23 1 0 1.643392 2.411292 2.563696 24 6 0 -0.869890 -1.168533 2.980996 25 6 0 -1.695518 -2.290886 2.760585 26 6 0 -1.824882 -3.253044 3.774628 27 1 0 -2.462276 -4.118751 3.589795 28 6 0 -1.168674 -3.138586 4.997811 29 6 0 -0.353189 -2.017595 5.199432 30 1 0 0.177159 -1.906501 6.146022 31 6 0 -0.182159 -1.034268 4.221920 32 6 0 -2.486232 -2.523124 1.497860 33 1 0 -2.126884 -1.925808 0.659198 34 1 0 -2.440748 -3.579123 1.205921 35 1 0 -3.542529 -2.266371 1.649321 36 6 0 -1.311967 -4.191661 6.072518 37 1 0 -0.351092 -4.691795 6.262842 38 1 0 -1.637553 -3.744504 7.022381 39 1 0 -2.042899 -4.956525 5.782809 40 6 0 0.739249 0.125812 4.533380 41 1 0 0.195749 1.079050 4.551771 42 1 0 1.216331 -0.020593 5.509656 43 1 0 1.536020 0.224700 3.780850 44 6 0 3.933117 2.414389 0.629246 45 6 0 3.319437 3.160696 -0.399392 46 6 0 3.778587 4.454685 -0.687780 47 1 0 3.290687 5.014723 -1.487449 48 6 0 4.846281 5.034070 -0.004677 49 6 0 5.465854 4.274886 0.995599 50 1 0 6.311730 4.698375 1.539197 51 6 0 5.030723 2.990208 1.334306 52 6 0 2.215389 2.623257 -1.271772 53 1 0 1.357479 3.309258 -1.281457 54 1 0 2.567071 2.517219 -2.306898 55 1 0 1.859744 1.644894 -0.942568 56 6 0 5.313328 6.437935 -0.314956 57 1 0 4.952752 7.149755 0.443313 58 1 0 6.410132 6.498871 -0.321949 59 1 0 4.940728 6.773079 -1.291211 60 6 0 5.764217 2.260878 2.441314 61 1 0 6.237820 1.340707 2.073403 62 1 0 6.541255 2.904102 2.872470 63 1 0 5.071952 1.958711 3.239838 64 6 0 4.756861 -0.428980 0.750035 65 6 0 5.185829 -1.400955 1.697487 66 6 0 6.172183 -2.327531 1.335837 67 1 0 6.484992 -3.070179 2.070961 68 6 0 6.775338 -2.319146 0.075866 69 6 0 6.378210 -1.330421 -0.827448 70 1 0 6.847131 -1.290116 -1.811634 71 6 0 5.385218 -0.390189 -0.524282 72 6 0 4.631166 -1.473758 3.105376 73 1 0 3.592011 -1.830048 3.108689 74 1 0 5.235760 -2.154803 3.718148 75 1 0 4.621857 -0.480208 3.572947 76 6 0 7.807588 -3.355921 -0.304399 77 1 0 8.365008 -3.703116 0.575390 78 1 0 7.330023 -4.237640 -0.759659 79 1 0 8.523223 -2.955751 -1.034508 80 6 0 5.036550 0.623512 -1.587867 81 1 0 5.407889 1.621417 -1.324235 82 1 0 5.474791 0.328819 -2.547128 83 1 0 3.953739 0.702217 -1.721542 84 1 0 -5.175262 6.350675 -3.412482 85 6 0 -5.291172 5.463016 -4.047689 86 6 0 -4.724501 4.233407 -3.375613 87 1 0 -4.774807 5.665951 -4.998637 88 1 0 -6.357674 5.334773 -4.275862 89 6 0 -3.742730 4.332847 -2.390117 90 6 0 -5.154172 2.952374 -3.730223 91 6 0 -3.183273 3.212305 -1.756370 92 1 0 -3.406932 5.323235 -2.079757 93 1 0 -5.928221 2.840773 -4.490624 94 6 0 -4.618741 1.799018 -3.147639 95 6 0 -3.612815 1.912211 -2.139680 96 6 0 -2.170284 3.500669 -0.671230 97 6 0 -5.157620 0.464174 -3.622303 98 15 0 -2.983588 0.275165 -1.529181 99 1 0 -1.141550 3.328320 -1.015866 100 1 0 -2.247750 4.547239 -0.350041 101 1 0 -2.306094 2.871434 0.214357 102 1 0 -5.707533 -0.056169 -2.827103 103 1 0 -5.833617 0.607270 -4.474392 104 1 0 -4.340746 -0.205522 -3.927361 105 14 0 -0.939888 0.514741 -0.515785 106 6 0 -4.393806 -0.468170 -0.581304 107 15 0 0.501319 -1.214288 -1.050534 108 6 0 -4.662676 -1.850489 -0.792512 109 6 0 -5.256449 0.271499 0.269804 110 6 0 1.653562 -0.879159 -2.465997 111 6 0 -0.082676 -2.970884 -1.383551 112 6 0 -5.744895 -2.453201 -0.145123 113 6 0 -3.801963 -2.710958 -1.685390 114 6 0 -6.329971 -0.381793 0.893523 115 6 0 -5.076592 1.741442 0.558863 116 6 0 2.799869 -1.721479 -2.558220 117 6 0 1.457338 0.130035 -3.447356 118 6 0 0.046204 -4.028856 -0.442303 119 6 0 -0.682525 -3.252669 -2.645709 120 1 0 -5.929498 -3.514430 -0.317487 121 6 0 -6.591530 -1.739787 0.709555 122 1 0 -2.795582 -2.836040 -1.272136 123 1 0 -4.239750 -3.710028 -1.801509 124 1 0 -3.677741 -2.258644 -2.677204 125 1 0 -6.977858 0.197783 1.552351 126 1 0 -5.386260 2.361612 -0.291170 127 1 0 -5.669941 2.032372 1.434103 128 1 0 -4.029971 1.980329 0.763964 129 6 0 3.698826 -1.541706 -3.613403 130 6 0 3.120461 -2.816214 -1.564538 131 6 0 2.416609 0.284191 -4.459812 132 6 0 0.257701 1.049299 -3.512267 133 6 0 -0.446698 -5.301483 -0.769025 134 6 0 0.728449 -3.901008 0.897670 135 6 0 -1.119981 -4.552008 -2.927702 136 6 0 -0.941044 -2.207663 -3.704349 137 6 0 -7.741371 -2.424791 1.411873 138 1 0 4.570136 -2.194041 -3.666549 139 6 0 3.539176 -0.535955 -4.566861 140 1 0 2.401162 -3.641673 -1.629804 141 1 0 4.126721 -3.207408 -1.746682 142 1 0 3.105521 -2.440928 -0.533791 143 1 0 2.260566 1.066250 -5.203342 144 1 0 0.280048 1.807282 -2.721730 145 1 0 0.236471 1.570591 -4.477375 146 1 0 -0.687142 0.508032 -3.405990 147 1 0 -0.348174 -6.097338 -0.030569 148 6 0 -1.028622 -5.591230 -2.002176 149 1 0 0.292464 -3.118551 1.523121 150 1 0 0.653693 -4.844213 1.452456 151 1 0 1.790536 -3.655122 0.781336 152 1 0 -1.575486 -4.743011 -3.899656 153 1 0 -0.013390 -1.842787 -4.158300 154 1 0 -1.571674 -2.624580 -4.498590 155 1 0 -1.472521 -1.351705 -3.270863 156 1 0 -8.365341 -2.981456 0.698446 157 1 0 -7.375103 -3.148956 2.154867 158 1 0 -8.377638 -1.698647 1.932965 159 6 0 4.571987 -0.317725 -5.646542 160 6 0 -1.567588 -6.967079 -2.316109 161 1 0 5.406750 0.290298 -5.264387 162 1 0 4.992772 -1.270812 -5.992766 163 1 0 4.144268 0.210498 -6.507961 164 1 0 -2.660302 -6.996564 -2.187376 165 1 0 -1.354244 -7.248738 -3.355795 166 1 0 -1.132692 -7.724968 -1.652550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304719 0.0219775 0.0205929 Leave Link 202 at Thu May 12 04:27:15 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16870.8262389327 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= 166 NActive= 166 NUniq= 166 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= -0.4561341796 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.3701047531 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 04:27:15 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2855718133 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1863 1869 1874 1894 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 04:43:51 2016, MaxMem= 2147483648 cpu: 7939.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 04:43:52 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000879 -0.000052 0.000090 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu May 12 04:44:18 2016, MaxMem= 2147483648 cpu: 207.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89800066296 DIIS: error= 5.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89800066296 IErMin= 1 ErrMin= 5.46D-05 ErrMax= 5.46D-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= 0.416 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.03D-04 OVMax= 6.47D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.11D-06 CP: 1.00D+00 E= -4739.89802080954 Delta-E= -0.000020146585 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802080954 IErMin= 2 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-02 0.990D+00 Coeff: 0.985D-02 0.990D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=9.09D-05 DE=-2.01D-05 OVMax= 3.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.02D-07 CP: 1.00D+00 9.87D-01 E= -4739.89801987684 Delta-E= 0.000000932705 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802080954 IErMin= 2 ErrMin= 4.94D-06 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.735D+00 0.267D+00 Coeff: -0.156D-02 0.735D+00 0.267D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=7.58D-05 DE= 9.33D-07 OVMax= 2.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 9.98D-01 2.79D-01 E= -4739.89802091529 Delta-E= -0.000001038450 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802091529 IErMin= 4 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.438D+00 0.194D+00 0.369D+00 Coeff: -0.152D-02 0.438D+00 0.194D+00 0.369D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.92D-05 DE=-1.04D-06 OVMax= 7.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.28D-08 CP: 1.00D+00 1.00D+00 3.25D-01 4.61D-01 E= -4739.89802096170 Delta-E= -0.000000046417 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802096170 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-03 0.230D+00 0.109D+00 0.281D+00 0.381D+00 Coeff: -0.826D-03 0.230D+00 0.109D+00 0.281D+00 0.381D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=7.26D-06 DE=-4.64D-08 OVMax= 2.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.00D+00 3.15D-01 5.24D-01 5.13D-01 E= -4739.89802096691 Delta-E= -0.000000005206 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802096691 IErMin= 6 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-10 BMatP= 6.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.868D-01 0.437D-01 0.135D+00 0.276D+00 0.460D+00 Coeff: -0.328D-03 0.868D-01 0.437D-01 0.135D+00 0.276D+00 0.460D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.92D-06 DE=-5.21D-09 OVMax= 8.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.00D+00 3.18D-01 5.11D-01 5.85D-01 CP: 6.48D-01 E= -4739.89802096941 Delta-E= -0.000000002499 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802096941 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 7.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-04 0.202D-01 0.114D-01 0.462D-01 0.132D+00 0.344D+00 Coeff-Com: 0.446D+00 Coeff: -0.989D-04 0.202D-01 0.114D-01 0.462D-01 0.132D+00 0.344D+00 Coeff: 0.446D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.38D-06 DE=-2.50D-09 OVMax= 2.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.53D-09 CP: 1.00D+00 1.00D+00 3.19D-01 5.19D-01 5.75D-01 CP: 7.09D-01 5.32D-01 E= -4739.89802096870 Delta-E= 0.000000000709 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4739.89802096941 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-04 0.465D-02 0.327D-02 0.188D-01 0.673D-01 0.209D+00 Coeff-Com: 0.349D+00 0.349D+00 Coeff: -0.369D-04 0.465D-02 0.327D-02 0.188D-01 0.673D-01 0.209D+00 Coeff: 0.349D+00 0.349D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=5.47D-07 DE= 7.09D-10 OVMax= 1.39D-06 SCF Done: E(RB97D) = -4739.89802097 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0031 KE= 4.725054574424D+03 PE=-4.486152955596D+04 EE= 1.852620685582D+04 Leave Link 502 at Thu May 12 04:55:06 2016, MaxMem= 2147483648 cpu: 5122.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 04:55:10 2016, MaxMem= 2147483648 cpu: 29.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 04:55:10 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 04:57:58 2016, MaxMem= 2147483648 cpu: 1341.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.56515541D-01-4.24344957D-01-1.04247711D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004451 0.000001775 0.000012179 2 15 0.000022314 0.000023541 -0.000017312 3 14 0.000024785 -0.000005627 0.000005168 4 6 0.000022779 -0.000042008 0.000042554 5 6 0.000012375 0.000007671 0.000004472 6 6 -0.000022830 -0.000011028 -0.000005771 7 1 -0.000020781 -0.000001599 0.000007573 8 6 -0.000013800 0.000011018 0.000036016 9 6 0.000018181 0.000000841 -0.000042378 10 1 0.000011142 0.000013248 -0.000004049 11 6 0.000046467 0.000006221 -0.000012338 12 6 -0.000001427 0.000020125 -0.000049669 13 1 0.000005212 -0.000009879 0.000027694 14 1 -0.000009607 0.000017021 0.000009959 15 1 -0.000009231 0.000002797 -0.000005505 16 6 -0.000001937 0.000003850 -0.000006789 17 1 -0.000000522 0.000009619 -0.000011857 18 1 -0.000006124 -0.000007439 0.000005390 19 1 0.000015373 0.000005329 0.000006185 20 6 -0.000033286 0.000021245 0.000018400 21 1 -0.000011926 -0.000023383 -0.000007360 22 1 -0.000003357 0.000012304 0.000018216 23 1 -0.000006026 0.000003964 0.000015256 24 6 0.000000635 0.000043483 -0.000054655 25 6 0.000007883 -0.000001686 -0.000046070 26 6 -0.000019653 -0.000006963 -0.000010634 27 1 -0.000012933 -0.000008757 -0.000000836 28 6 -0.000012716 -0.000007715 0.000016602 29 6 0.000023345 0.000016678 0.000010828 30 1 0.000008386 0.000004285 0.000016244 31 6 0.000024806 -0.000003995 0.000015602 32 6 0.000015821 -0.000011564 0.000012247 33 1 0.000011090 -0.000000342 0.000019840 34 1 0.000000870 -0.000009327 0.000002607 35 1 -0.000019858 0.000000080 0.000011186 36 6 0.000008576 -0.000003333 0.000000319 37 1 0.000010765 0.000001699 0.000002100 38 1 -0.000011372 0.000011082 0.000010517 39 1 -0.000009179 -0.000006157 -0.000008663 40 6 -0.000011185 -0.000017454 -0.000010302 41 1 -0.000020342 0.000014676 -0.000008285 42 1 0.000001222 -0.000012611 0.000014002 43 1 0.000010315 -0.000016665 -0.000022805 44 6 0.000018555 -0.000054198 -0.000008183 45 6 -0.000004153 -0.000008973 -0.000001480 46 6 -0.000004641 0.000009389 -0.000002267 47 1 -0.000005116 0.000005858 -0.000014819 48 6 0.000006485 0.000021159 -0.000019406 49 6 0.000015900 -0.000003126 0.000019503 50 1 0.000015461 0.000003616 0.000007444 51 6 0.000001663 -0.000008631 0.000025831 52 6 -0.000008475 -0.000015138 -0.000015216 53 1 -0.000011272 0.000013388 -0.000003058 54 1 0.000004183 -0.000000188 -0.000013370 55 1 -0.000003372 -0.000025154 0.000006503 56 6 0.000003902 0.000006241 0.000003312 57 1 -0.000002189 0.000002022 0.000011012 58 1 0.000016106 -0.000007911 -0.000001320 59 1 -0.000004959 -0.000003490 -0.000011876 60 6 -0.000009361 -0.000012678 -0.000011523 61 1 0.000002357 -0.000020301 -0.000012985 62 1 0.000009502 0.000010429 -0.000003375 63 1 -0.000018764 -0.000003281 0.000010110 64 6 -0.000006951 0.000015026 0.000028161 65 6 0.000012606 0.000018913 0.000031886 66 6 -0.000008997 -0.000004595 0.000018647 67 1 -0.000000923 -0.000019007 0.000010422 68 6 0.000029900 -0.000013000 -0.000009265 69 6 -0.000001350 0.000006491 -0.000024110 70 1 0.000006776 0.000001282 -0.000019444 71 6 -0.000029332 -0.000015312 -0.000022986 72 6 -0.000032066 -0.000017585 -0.000024778 73 1 -0.000024949 -0.000000992 0.000001363 74 1 0.000011728 -0.000010802 -0.000000106 75 1 0.000007010 0.000017671 -0.000003673 76 6 -0.000005338 -0.000012544 -0.000002859 77 1 0.000001662 -0.000005433 0.000015441 78 1 -0.000009335 -0.000010669 -0.000005820 79 1 0.000004924 0.000007914 -0.000006527 80 6 -0.000016695 -0.000019606 0.000004663 81 1 0.000011191 0.000023993 0.000009366 82 1 0.000015689 -0.000004777 -0.000000091 83 1 -0.000010440 -0.000005543 0.000006152 84 1 0.000006395 0.000008052 0.000011708 85 6 0.000004148 0.000005746 -0.000010529 86 6 -0.000004225 0.000022932 -0.000008352 87 1 0.000009632 0.000001736 -0.000012238 88 1 -0.000009801 -0.000004166 0.000001403 89 6 0.000023375 0.000002774 0.000018213 90 6 -0.000019307 -0.000019524 0.000003711 91 6 0.000004866 0.000003832 0.000005897 92 1 0.000012296 0.000017822 0.000010681 93 1 -0.000011691 -0.000002788 -0.000014266 94 6 0.000005142 -0.000009527 -0.000011460 95 6 -0.000007995 -0.000024964 0.000015966 96 6 -0.000009875 0.000008747 -0.000001407 97 6 0.000022093 0.000005010 -0.000001769 98 15 0.000004594 -0.000005289 0.000010686 99 1 0.000020176 -0.000001557 -0.000008910 100 1 -0.000011296 0.000017126 -0.000003356 101 1 -0.000009254 0.000007721 -0.000004137 102 1 -0.000007102 0.000000911 0.000024423 103 1 -0.000004962 0.000014160 -0.000012663 104 1 0.000008497 -0.000006736 0.000001295 105 14 -0.000011285 0.000006857 0.000024687 106 6 0.000057177 -0.000015234 -0.000030238 107 15 0.000010788 -0.000051862 -0.000019676 108 6 -0.000013464 0.000007904 -0.000051744 109 6 -0.000007894 0.000024379 -0.000006305 110 6 -0.000035163 -0.000021574 0.000006145 111 6 0.000020471 0.000026741 0.000004892 112 6 0.000018162 -0.000013540 0.000011483 113 6 -0.000001520 0.000009932 -0.000004372 114 6 -0.000014653 0.000041856 -0.000004784 115 6 0.000032998 -0.000019298 0.000036449 116 6 0.000008040 -0.000018950 0.000007821 117 6 0.000018238 0.000033852 0.000006912 118 6 0.000012044 -0.000013924 0.000026958 119 6 -0.000016323 0.000014809 -0.000013722 120 1 -0.000001820 -0.000016911 -0.000000519 121 6 -0.000024507 -0.000001676 0.000010913 122 1 0.000021213 0.000003796 -0.000006185 123 1 -0.000015858 -0.000006056 0.000004295 124 1 0.000003951 0.000015106 -0.000005917 125 1 -0.000006096 0.000015522 0.000018203 126 1 -0.000017607 0.000015688 -0.000037195 127 1 -0.000010182 -0.000004862 0.000009086 128 1 -0.000006937 -0.000004492 0.000001725 129 6 -0.000000823 -0.000033994 0.000007093 130 6 0.000023597 0.000045541 0.000004359 131 6 -0.000036965 0.000041572 0.000022361 132 6 -0.000009151 -0.000042442 0.000021533 133 6 0.000014436 0.000016808 0.000039090 134 6 -0.000015359 0.000014834 -0.000003856 135 6 -0.000022260 0.000019533 -0.000023716 136 6 -0.000025620 -0.000008461 0.000015725 137 6 -0.000001040 -0.000002631 0.000005198 138 1 0.000018286 -0.000013503 0.000010125 139 6 0.000017264 -0.000017494 -0.000016374 140 1 -0.000005770 -0.000013421 -0.000014689 141 1 0.000027087 -0.000002452 -0.000017337 142 1 -0.000001412 0.000016731 0.000004334 143 1 -0.000011253 0.000015227 -0.000012899 144 1 0.000012264 0.000008307 0.000030344 145 1 0.000008142 -0.000006477 -0.000033052 146 1 0.000014176 0.000013268 -0.000010663 147 1 -0.000003659 -0.000009214 0.000021753 148 6 -0.000003023 -0.000024049 -0.000013916 149 1 -0.000020443 0.000032775 0.000015028 150 1 -0.000010358 -0.000021331 -0.000004761 151 1 0.000000623 0.000001495 -0.000011058 152 1 -0.000006193 0.000003137 -0.000025359 153 1 0.000006932 -0.000001824 -0.000015590 154 1 -0.000012117 -0.000021379 -0.000000134 155 1 -0.000005062 0.000003919 0.000010866 156 1 -0.000009440 0.000000673 -0.000013769 157 1 0.000006148 -0.000007473 0.000004969 158 1 -0.000002747 0.000016012 0.000003937 159 6 0.000010032 0.000007378 0.000008335 160 6 -0.000009628 0.000000231 -0.000000419 161 1 0.000012657 0.000006588 0.000000549 162 1 -0.000000995 -0.000015449 0.000002491 163 1 -0.000012601 0.000002211 -0.000006435 164 1 -0.000016015 0.000000364 0.000007272 165 1 0.000001651 0.000005542 -0.000012022 166 1 0.000006439 -0.000006116 0.000009722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057177 RMS 0.000016062 Leave Link 716 at Thu May 12 04:57:58 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000142315 RMS 0.000023921 Search for a local minimum. Step number 31 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23921D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.53D-06 DEPred=-6.84D-07 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.0000D-01 3.2378D-02 Trust test= 2.24D+00 RLast= 1.08D-02 DXMaxT set to 5.95D-02 ITU= 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00363 0.00518 0.00529 0.00535 Eigenvalues --- 0.00545 0.00547 0.00558 0.00569 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00585 0.00585 Eigenvalues --- 0.00588 0.00590 0.00596 0.00600 0.00601 Eigenvalues --- 0.00609 0.00615 0.00631 0.00662 0.00765 Eigenvalues --- 0.00846 0.00971 0.01081 0.01139 0.01158 Eigenvalues --- 0.01179 0.01189 0.01199 0.01229 0.01244 Eigenvalues --- 0.01253 0.01262 0.01274 0.01282 0.01294 Eigenvalues --- 0.01313 0.01316 0.01336 0.01348 0.01364 Eigenvalues --- 0.01375 0.01394 0.01399 0.01441 0.01449 Eigenvalues --- 0.01456 0.01464 0.01467 0.01469 0.01471 Eigenvalues --- 0.01477 0.01490 0.01509 0.01547 0.01671 Eigenvalues --- 0.01675 0.01735 0.01776 0.01781 0.01808 Eigenvalues --- 0.01833 0.01859 0.01889 0.01903 0.01909 Eigenvalues --- 0.01927 0.01945 0.01957 0.01981 0.02016 Eigenvalues --- 0.02028 0.02030 0.02030 0.02031 0.02032 Eigenvalues --- 0.02033 0.02034 0.02035 0.02035 0.02036 Eigenvalues --- 0.02039 0.02047 0.02048 0.02050 0.02052 Eigenvalues --- 0.02056 0.02057 0.02060 0.02061 0.02063 Eigenvalues --- 0.02064 0.02073 0.02076 0.02100 0.02860 Eigenvalues --- 0.03057 0.03251 0.03262 0.03687 0.04045 Eigenvalues --- 0.04664 0.05420 0.05714 0.06129 0.06415 Eigenvalues --- 0.06829 0.06901 0.06944 0.06961 0.06978 Eigenvalues --- 0.06989 0.07014 0.07040 0.07049 0.07051 Eigenvalues --- 0.07059 0.07062 0.07064 0.07065 0.07066 Eigenvalues --- 0.07067 0.07072 0.07075 0.07083 0.07085 Eigenvalues --- 0.07092 0.07107 0.07112 0.07122 0.07123 Eigenvalues --- 0.07133 0.07135 0.07139 0.07145 0.07147 Eigenvalues --- 0.07148 0.07148 0.07153 0.07158 0.07164 Eigenvalues --- 0.07178 0.07184 0.07185 0.07188 0.07203 Eigenvalues --- 0.07211 0.07215 0.07217 0.07250 0.07275 Eigenvalues --- 0.07324 0.07372 0.07392 0.07579 0.08115 Eigenvalues --- 0.08314 0.09227 0.09911 0.10693 0.11303 Eigenvalues --- 0.11630 0.12123 0.13240 0.14501 0.15281 Eigenvalues --- 0.15521 0.15606 0.15843 0.15896 0.15942 Eigenvalues --- 0.15959 0.15975 0.15988 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16011 0.16015 0.16017 0.16022 0.16029 Eigenvalues --- 0.16039 0.16043 0.16067 0.16163 0.16199 Eigenvalues --- 0.16338 0.16433 0.16601 0.16864 0.18086 Eigenvalues --- 0.19078 0.20765 0.20956 0.21174 0.21267 Eigenvalues --- 0.21300 0.21580 0.21824 0.22070 0.22303 Eigenvalues --- 0.23270 0.23392 0.23408 0.23434 0.23442 Eigenvalues --- 0.23462 0.23464 0.23466 0.23470 0.23472 Eigenvalues --- 0.23477 0.23483 0.23487 0.23495 0.23505 Eigenvalues --- 0.23547 0.23727 0.23797 0.24319 0.24629 Eigenvalues --- 0.24729 0.24813 0.24863 0.24950 0.24963 Eigenvalues --- 0.24976 0.24979 0.24981 0.24984 0.24987 Eigenvalues --- 0.24989 0.24989 0.24991 0.24992 0.24993 Eigenvalues --- 0.24994 0.24995 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24998 0.24999 0.25059 0.25320 Eigenvalues --- 0.25794 0.26205 0.26643 0.27810 0.29852 Eigenvalues --- 0.30118 0.30484 0.30539 0.30584 0.30604 Eigenvalues --- 0.30668 0.30775 0.30819 0.30864 0.30922 Eigenvalues --- 0.30926 0.30936 0.30941 0.30946 0.30974 Eigenvalues --- 0.31000 0.31029 0.31033 0.31078 0.31138 Eigenvalues --- 0.31253 0.31283 0.31557 0.32021 0.32357 Eigenvalues --- 0.33067 0.33234 0.33285 0.33300 0.33313 Eigenvalues --- 0.33335 0.33341 0.33355 0.33393 0.33434 Eigenvalues --- 0.33443 0.33467 0.33483 0.33508 0.33510 Eigenvalues --- 0.33521 0.33556 0.33579 0.33582 0.33585 Eigenvalues --- 0.33600 0.33606 0.33622 0.33629 0.33633 Eigenvalues --- 0.33637 0.33653 0.33653 0.33655 0.33657 Eigenvalues --- 0.33674 0.33676 0.33684 0.33698 0.33704 Eigenvalues --- 0.33711 0.33712 0.33718 0.33727 0.33733 Eigenvalues --- 0.33737 0.33740 0.33741 0.33744 0.33747 Eigenvalues --- 0.33749 0.33757 0.33759 0.33768 0.33772 Eigenvalues --- 0.33773 0.33779 0.33792 0.33801 0.33808 Eigenvalues --- 0.33817 0.33820 0.33850 0.33918 0.33924 Eigenvalues --- 0.33948 0.33965 0.34005 0.34011 0.34081 Eigenvalues --- 0.34159 0.34192 0.34230 0.34348 0.34409 Eigenvalues --- 0.34446 0.34453 0.34463 0.34469 0.34472 Eigenvalues --- 0.34473 0.34475 0.34480 0.34496 0.34524 Eigenvalues --- 0.34531 0.34533 0.34542 0.34547 0.34590 Eigenvalues --- 0.34929 0.35396 0.35856 0.36275 0.37153 Eigenvalues --- 0.37997 0.38578 0.38800 0.39093 0.39209 Eigenvalues --- 0.39482 0.39508 0.39577 0.39734 0.39969 Eigenvalues --- 0.40085 0.40429 0.40695 0.41728 0.42025 Eigenvalues --- 0.42254 0.42390 0.42495 0.42583 0.42809 Eigenvalues --- 0.42884 0.43432 0.43661 0.43936 0.44088 Eigenvalues --- 0.44133 0.44247 0.44288 0.44378 0.44519 Eigenvalues --- 0.44571 0.44606 0.44639 0.44654 0.44687 Eigenvalues --- 0.44712 0.44775 0.44985 0.45181 0.45247 Eigenvalues --- 0.45310 0.45328 0.45391 0.45447 0.45485 Eigenvalues --- 0.45582 0.45953 0.47186 0.52936 0.54289 Eigenvalues --- 0.64575 0.78355 0.84835 0.94569 1.00745 Eigenvalues --- 1.08887 1.11920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.12725048D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.07D-05 SmlDif= 1.00D-05 RMS Error= 0.3886970851D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.47409 0.46268 0.04087 0.00760 0.01477 Iteration 1 RMS(Cart)= 0.00166408 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 7.66D-03 DCOld= 1.00D+10 DXMaxT= 5.95D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60360 0.00004 0.00003 -0.00006 -0.00003 4.60356 R2 3.52489 0.00005 -0.00003 0.00003 0.00000 3.52489 R3 3.53256 -0.00001 -0.00003 -0.00004 -0.00007 3.53250 R4 4.31909 0.00004 -0.00011 0.00002 -0.00009 4.31900 R5 4.30657 -0.00004 -0.00010 -0.00001 -0.00010 4.30647 R6 3.52268 -0.00004 -0.00007 0.00000 -0.00008 3.52260 R7 3.51706 -0.00002 -0.00010 0.00009 -0.00001 3.51706 R8 4.74050 -0.00005 -0.00030 0.00004 -0.00026 4.74024 R9 2.68550 0.00004 0.00004 -0.00002 0.00002 2.68552 R10 2.67789 0.00003 -0.00001 0.00004 0.00003 2.67792 R11 2.65054 0.00001 -0.00002 0.00004 0.00002 2.65056 R12 2.85697 -0.00001 -0.00003 0.00004 0.00001 2.85699 R13 2.06034 0.00002 0.00001 0.00002 0.00003 2.06038 R14 2.63574 0.00001 0.00000 0.00003 0.00003 2.63577 R15 2.64043 0.00003 -0.00001 0.00007 0.00006 2.64049 R16 2.85550 0.00000 -0.00001 0.00003 0.00002 2.85551 R17 2.06023 0.00002 0.00001 0.00001 0.00002 2.06025 R18 2.64241 0.00001 -0.00001 0.00004 0.00003 2.64244 R19 2.83996 -0.00007 -0.00010 0.00008 -0.00002 2.83994 R20 2.07270 0.00003 0.00003 0.00001 0.00004 2.07275 R21 2.06916 0.00001 0.00003 -0.00002 0.00001 2.06917 R22 2.06608 0.00000 0.00002 -0.00003 0.00000 2.06607 R23 2.08004 0.00001 0.00003 -0.00001 0.00001 2.08006 R24 2.07367 0.00001 0.00002 -0.00001 0.00001 2.07368 R25 2.07467 0.00001 0.00002 -0.00001 0.00002 2.07469 R26 2.06373 0.00002 0.00003 0.00000 0.00003 2.06375 R27 2.07001 0.00001 0.00002 0.00000 0.00001 2.07002 R28 2.07528 0.00000 0.00003 -0.00003 0.00000 2.07528 R29 2.66573 0.00003 0.00003 -0.00001 0.00002 2.66575 R30 2.69304 0.00001 0.00006 -0.00009 -0.00002 2.69302 R31 2.65287 0.00003 0.00000 0.00005 0.00005 2.65292 R32 2.84944 -0.00004 -0.00006 0.00006 0.00000 2.84944 R33 2.06135 0.00001 0.00001 0.00002 0.00002 2.06137 R34 2.63201 0.00004 -0.00001 0.00007 0.00006 2.63206 R35 2.64716 0.00002 0.00000 0.00005 0.00005 2.64721 R36 2.85624 0.00000 -0.00001 0.00003 0.00001 2.85625 R37 2.06114 0.00002 0.00001 0.00002 0.00003 2.06117 R38 2.64002 0.00000 -0.00003 0.00004 0.00001 2.64003 R39 2.86079 -0.00004 -0.00004 0.00000 -0.00004 2.86075 R40 2.06082 -0.00001 0.00003 -0.00004 -0.00001 2.06081 R41 2.07219 0.00001 0.00002 0.00000 0.00001 2.07220 R42 2.07408 0.00002 0.00003 0.00000 0.00003 2.07411 R43 2.07839 0.00001 0.00003 -0.00002 0.00001 2.07840 R44 2.07715 0.00002 0.00002 0.00000 0.00002 2.07717 R45 2.07286 0.00001 0.00002 -0.00001 0.00001 2.07287 R46 2.07388 0.00002 0.00001 0.00003 0.00004 2.07392 R47 2.07195 0.00001 0.00003 -0.00002 0.00001 2.07196 R48 2.07949 0.00002 0.00004 -0.00001 0.00002 2.07952 R49 2.66691 0.00002 0.00002 -0.00002 0.00001 2.66691 R50 2.69471 -0.00001 -0.00001 0.00002 0.00001 2.69472 R51 2.65128 0.00003 0.00000 0.00005 0.00005 2.65132 R52 2.84641 0.00004 0.00003 0.00001 0.00005 2.84646 R53 2.06245 0.00002 0.00001 0.00001 0.00002 2.06248 R54 2.63363 0.00004 0.00000 0.00005 0.00005 2.63369 R55 2.64615 0.00005 0.00002 0.00004 0.00006 2.64620 R56 2.85670 0.00001 -0.00001 0.00003 0.00002 2.85672 R57 2.06175 0.00002 0.00001 0.00001 0.00002 2.06177 R58 2.64187 0.00002 -0.00001 0.00005 0.00004 2.64191 R59 2.86305 -0.00001 -0.00005 0.00006 0.00000 2.86305 R60 2.07586 0.00002 0.00004 -0.00002 0.00002 2.07588 R61 2.07561 0.00001 0.00002 0.00000 0.00002 2.07563 R62 2.06323 0.00003 0.00004 -0.00001 0.00003 2.06325 R63 2.08014 0.00001 0.00003 -0.00001 0.00001 2.08015 R64 2.07590 0.00001 0.00002 -0.00001 0.00001 2.07591 R65 2.07373 0.00001 0.00003 -0.00002 0.00001 2.07375 R66 2.07558 0.00002 0.00003 -0.00001 0.00002 2.07560 R67 2.07304 0.00001 0.00002 -0.00001 0.00001 2.07305 R68 2.07713 0.00002 0.00003 -0.00001 0.00002 2.07715 R69 2.69007 -0.00001 -0.00001 0.00001 0.00000 2.69007 R70 2.68595 0.00000 -0.00001 0.00005 0.00004 2.68599 R71 2.64712 0.00002 -0.00001 0.00005 0.00003 2.64715 R72 2.86286 -0.00001 -0.00005 0.00005 0.00000 2.86286 R73 2.06126 0.00002 0.00001 0.00001 0.00002 2.06128 R74 2.63980 0.00005 0.00001 0.00005 0.00006 2.63986 R75 2.63971 0.00004 0.00002 0.00002 0.00004 2.63976 R76 2.85658 0.00000 -0.00001 0.00003 0.00002 2.85660 R77 2.06156 0.00002 0.00001 0.00002 0.00003 2.06159 R78 2.64695 0.00002 0.00000 0.00002 0.00003 2.64698 R79 2.85366 -0.00001 -0.00003 0.00004 0.00000 2.85366 R80 2.07595 0.00002 0.00004 -0.00002 0.00002 2.07597 R81 2.07427 0.00001 0.00003 -0.00002 0.00001 2.07428 R82 2.07513 0.00002 0.00002 0.00000 0.00002 2.07515 R83 2.07465 0.00001 0.00003 -0.00002 0.00001 2.07466 R84 2.08107 0.00001 0.00002 -0.00001 0.00001 2.08108 R85 2.07468 0.00001 0.00003 -0.00001 0.00001 2.07469 R86 2.07286 0.00003 0.00004 -0.00001 0.00004 2.07290 R87 2.06930 0.00001 0.00003 -0.00003 0.00000 2.06930 R88 2.06711 0.00001 0.00002 -0.00001 0.00001 2.06711 R89 2.07428 0.00001 0.00003 -0.00001 0.00001 2.07429 R90 2.85639 0.00001 -0.00001 0.00003 0.00002 2.85641 R91 2.08052 0.00001 0.00002 -0.00001 0.00001 2.08053 R92 2.07521 0.00001 0.00003 -0.00001 0.00001 2.07522 R93 2.63545 0.00003 0.00002 0.00002 0.00004 2.63549 R94 2.63981 0.00003 0.00000 0.00006 0.00005 2.63987 R95 2.65252 0.00001 -0.00003 0.00006 0.00003 2.65255 R96 2.06141 0.00002 0.00001 0.00002 0.00003 2.06144 R97 2.06129 0.00002 0.00001 0.00001 0.00003 2.06131 R98 2.64313 0.00001 0.00000 0.00003 0.00002 2.64315 R99 2.68692 0.00004 0.00002 0.00001 0.00002 2.68694 R100 2.85769 -0.00002 -0.00003 0.00003 0.00000 2.85769 R101 2.69952 0.00000 -0.00003 0.00005 0.00002 2.69954 R102 2.86435 -0.00001 -0.00005 0.00005 0.00000 2.86435 R103 3.50928 0.00001 -0.00001 -0.00002 -0.00003 3.50925 R104 2.07592 0.00002 0.00003 0.00000 0.00003 2.07595 R105 2.07395 0.00002 0.00002 -0.00001 0.00002 2.07396 R106 2.06892 -0.00001 0.00002 -0.00004 -0.00002 2.06891 R107 2.07483 0.00002 0.00004 -0.00002 0.00002 2.07485 R108 2.07311 0.00001 0.00003 -0.00001 0.00001 2.07313 R109 2.07770 0.00001 0.00001 0.00000 0.00002 2.07771 R110 4.33447 0.00000 0.00020 -0.00032 -0.00012 4.33435 R111 3.50478 -0.00004 0.00001 -0.00009 -0.00007 3.50471 R112 4.37200 -0.00001 -0.00030 0.00035 0.00005 4.37205 R113 2.69092 -0.00001 0.00000 -0.00002 -0.00002 2.69090 R114 2.68291 0.00003 0.00001 0.00004 0.00005 2.68296 R115 3.50671 0.00003 -0.00006 0.00007 0.00001 3.50672 R116 3.55428 -0.00001 -0.00014 0.00017 0.00002 3.55430 R117 2.64127 0.00002 -0.00001 0.00005 0.00004 2.64131 R118 2.85246 0.00000 -0.00002 0.00002 -0.00001 2.85246 R119 2.65119 0.00001 0.00000 0.00002 0.00002 2.65121 R120 2.85132 -0.00002 -0.00001 -0.00001 -0.00002 2.85130 R121 2.69379 0.00005 0.00003 -0.00001 0.00002 2.69381 R122 2.68583 0.00000 -0.00002 0.00003 0.00001 2.68585 R123 2.68704 0.00000 -0.00002 0.00005 0.00002 2.68707 R124 2.69395 0.00005 0.00005 -0.00002 0.00003 2.69398 R125 2.06144 0.00002 0.00001 0.00001 0.00003 2.06147 R126 2.64307 0.00004 0.00001 0.00005 0.00006 2.64312 R127 2.06942 0.00002 0.00004 -0.00002 0.00002 2.06944 R128 2.07292 0.00001 0.00002 -0.00001 0.00001 2.07293 R129 2.07329 0.00001 0.00002 0.00000 0.00001 2.07331 R130 2.63643 0.00004 0.00001 0.00004 0.00005 2.63647 R131 2.06121 0.00002 0.00001 0.00002 0.00003 2.06124 R132 2.07273 0.00004 0.00006 -0.00002 0.00004 2.07277 R133 2.07246 0.00001 0.00003 -0.00001 0.00001 2.07247 R134 2.06538 -0.00001 0.00000 0.00000 0.00000 2.06538 R135 2.64146 0.00001 -0.00003 0.00006 0.00003 2.64149 R136 2.85882 -0.00004 -0.00005 0.00001 -0.00004 2.85878 R137 2.65171 -0.00002 0.00000 -0.00001 -0.00001 2.65170 R138 2.85867 -0.00003 -0.00004 0.00001 -0.00003 2.85864 R139 2.65187 -0.00001 -0.00002 0.00003 0.00001 2.65188 R140 2.85175 -0.00002 -0.00003 0.00001 -0.00002 2.85173 R141 2.64506 0.00002 -0.00001 0.00004 0.00003 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-2.53718 0.00000 0.00026 -0.00058 -0.00032 -2.53750 D402 -0.41914 -0.00001 0.00025 -0.00061 -0.00036 -0.41950 D403 1.73651 -0.00001 0.00042 -0.00093 -0.00050 1.73601 D404 -2.46725 -0.00001 0.00042 -0.00091 -0.00049 -2.46774 D405 -0.35349 -0.00001 0.00040 -0.00090 -0.00050 -0.35399 D406 -1.38126 0.00000 0.00046 -0.00074 -0.00028 -1.38154 D407 0.69817 0.00000 0.00046 -0.00072 -0.00026 0.69791 D408 2.81192 0.00000 0.00044 -0.00071 -0.00027 2.81165 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007660 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-6.732777D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 04:58:08 2016, MaxMem= 2147483648 cpu: 71.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.67D-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 15 0 -0.511813 0.139846 1.699155 2 15 0 3.398159 0.737680 1.252322 3 14 0 1.678633 -0.751436 1.114215 4 6 0 -1.193169 1.689904 2.481701 5 6 0 -2.511433 1.676906 3.012345 6 6 0 -3.040511 2.866839 3.533376 7 1 0 -4.057106 2.849091 3.927057 8 6 0 -2.326538 4.064929 3.549703 9 6 0 -1.030767 4.054922 3.026925 10 1 0 -0.445451 4.974716 3.025532 11 6 0 -0.453379 2.898511 2.493421 12 6 0 -3.407259 0.459397 3.041782 13 1 0 -3.128582 -0.223159 3.853899 14 1 0 -4.448914 0.764411 3.186194 15 1 0 -3.358864 -0.107457 2.108142 16 6 0 -2.945032 5.338053 4.078819 17 1 0 -3.370487 5.935281 3.257913 18 1 0 -3.755332 5.121428 4.786386 19 1 0 -2.196322 5.962129 4.584089 20 6 0 0.945021 2.983475 1.949581 21 1 0 0.992923 2.567982 0.940752 22 1 0 1.297025 4.020169 1.913809 23 1 0 1.643085 2.406181 2.570437 24 6 0 -0.870090 -1.174650 2.979032 25 6 0 -1.695897 -2.296478 2.756562 26 6 0 -1.825238 -3.260563 3.768813 27 1 0 -2.462819 -4.125818 3.582445 28 6 0 -1.168773 -3.148554 4.992118 29 6 0 -0.352992 -2.028106 5.195720 30 1 0 0.177626 -1.918938 6.142399 31 6 0 -0.182015 -1.042955 4.220028 32 6 0 -2.486833 -2.526254 1.493526 33 1 0 -2.127844 -1.926984 0.656112 34 1 0 -2.441046 -3.581606 1.199278 35 1 0 -3.543195 -2.270188 1.645809 36 6 0 -1.312021 -4.203665 6.064844 37 1 0 -0.351056 -4.703917 6.254425 38 1 0 -1.637903 -3.758330 7.015472 39 1 0 -2.042730 -4.968155 5.773568 40 6 0 0.739680 0.116377 4.533321 41 1 0 0.196303 1.069673 4.553569 42 1 0 1.217035 -0.031888 5.509190 43 1 0 1.536226 0.216469 3.780694 44 6 0 3.933203 2.412639 0.633424 45 6 0 3.318996 3.160970 -0.393432 46 6 0 3.778423 4.455313 -0.679902 47 1 0 3.290137 5.016934 -1.478242 48 6 0 4.846897 5.033090 0.003398 49 6 0 5.466942 4.271909 1.001904 50 1 0 6.313415 4.694114 1.545596 51 6 0 5.031543 2.986798 1.338705 52 6 0 2.214155 2.625334 -1.265957 53 1 0 1.356583 3.311791 -1.274195 54 1 0 2.565185 2.520541 -2.301442 55 1 0 1.858196 1.646687 -0.937890 56 6 0 5.314265 6.437322 -0.304778 57 1 0 4.954711 7.147919 0.455130 58 1 0 6.411097 6.497780 -0.312697 59 1 0 4.940887 6.774384 -1.280082 60 6 0 5.765605 2.255150 2.443808 61 1 0 6.238488 1.335413 2.073860 62 1 0 6.543284 2.897264 2.875477 63 1 0 5.073827 1.951867 3.242346 64 6 0 4.756368 -0.431048 0.749120 65 6 0 5.184456 -1.405642 1.694280 66 6 0 6.170543 -2.331771 1.330690 67 1 0 6.482592 -3.076530 2.064017 68 6 0 6.774378 -2.320357 0.071035 69 6 0 6.378101 -1.329125 -0.829940 70 1 0 6.847516 -1.286468 -1.813808 71 6 0 5.385279 -0.389314 -0.524854 72 6 0 4.628919 -1.481886 3.101642 73 1 0 3.589546 -1.837586 3.103425 74 1 0 5.232794 -2.164895 3.712947 75 1 0 4.619920 -0.489556 3.571827 76 6 0 7.806342 -3.356627 -0.311419 77 1 0 8.362999 -3.706531 0.567789 78 1 0 7.328618 -4.236840 -0.769435 79 1 0 8.522666 -2.954794 -1.039947 80 6 0 5.037645 0.627322 -1.585974 81 1 0 5.409191 1.624415 -1.319492 82 1 0 5.476401 0.334991 -2.545721 83 1 0 3.954941 0.706763 -1.720109 84 1 0 -5.171645 6.357746 -3.404161 85 6 0 -5.287377 5.471072 -4.040785 86 6 0 -4.721705 4.240257 -3.370053 87 1 0 -4.770166 5.675212 -4.991024 88 1 0 -6.353750 5.343551 -4.269994 89 6 0 -3.740748 4.337883 -2.383538 90 6 0 -5.151503 2.959876 -3.726970 91 6 0 -3.182200 3.216188 -1.750999 92 1 0 -3.404894 5.327697 -2.071358 93 1 0 -5.924931 2.849667 -4.488224 94 6 0 -4.616881 1.805463 -3.145711 95 6 0 -3.611809 1.916804 -2.136679 96 6 0 -2.170060 3.502645 -0.664562 97 6 0 -5.155694 0.471485 -3.622873 98 15 0 -2.983298 0.278602 -1.528595 99 1 0 -1.141030 3.330973 -1.008702 100 1 0 -2.247863 4.548650 -0.341586 101 1 0 -2.306550 2.871826 0.219782 102 1 0 -5.706517 -0.049874 -2.828954 103 1 0 -5.830846 0.616069 -4.475391 104 1 0 -4.338717 -0.198000 -3.928148 105 14 0 -0.939875 0.515770 -0.514222 106 6 0 -4.394051 -0.466239 -0.582775 107 15 0 0.501272 -1.212319 -1.052263 108 6 0 -4.663057 -1.848072 -0.796898 109 6 0 -5.257092 0.271929 0.269281 110 6 0 1.653544 -0.874257 -2.467014 111 6 0 -0.082726 -2.968352 -1.388296 112 6 0 -5.745653 -2.451928 -0.151166 113 6 0 -3.801942 -2.706818 -1.691041 114 6 0 -6.331071 -0.382405 0.891144 115 6 0 -5.077195 1.741263 0.561343 116 6 0 2.800531 -1.715538 -2.560414 117 6 0 1.457240 0.137031 -3.446210 118 6 0 0.046047 -4.027810 -0.448688 119 6 0 -0.683037 -3.248021 -2.650725 120 1 0 -5.930282 -3.512819 -0.325656 121 6 0 -6.592689 -1.740038 0.704434 122 1 0 -2.795833 -2.832939 -1.277418 123 1 0 -4.239851 -3.705560 -1.809544 124 1 0 -3.677001 -2.252390 -2.681806 125 1 0 -6.979204 0.195991 1.550794 126 1 0 -5.386335 2.363139 -0.287664 127 1 0 -5.671015 2.030525 1.436826 128 1 0 -4.030660 1.979617 0.767485 129 6 0 3.699780 -1.533056 -3.614901 130 6 0 3.121857 -2.811652 -1.568522 131 6 0 2.416827 0.293939 -4.457938 132 6 0 0.257330 1.056036 -3.509393 133 6 0 -0.447007 -5.299883 -0.777345 134 6 0 0.727932 -3.902004 0.891651 135 6 0 -1.120607 -4.546895 -2.934751 136 6 0 -0.942266 -2.201251 -3.707426 137 6 0 -7.742996 -2.426267 1.404809 138 1 0 4.571650 -2.184598 -3.668897 139 6 0 3.539884 -0.525408 -4.566344 140 1 0 2.403495 -3.637801 -1.635633 141 1 0 4.128658 -3.201379 -1.750905 142 1 0 3.106005 -2.438200 -0.537122 143 1 0 2.260667 1.077595 -5.199785 144 1 0 0.279129 1.812119 -2.717007 145 1 0 0.236357 1.579614 -4.473285 146 1 0 -0.687391 0.514256 -3.404822 147 1 0 -0.348612 -6.096865 -0.040064 148 6 0 -1.029068 -5.587649 -2.010929 149 1 0 0.291898 -3.120362 1.518111 150 1 0 0.652839 -4.846021 1.445027 151 1 0 1.790094 -3.656144 0.775945 152 1 0 -1.576429 -4.736254 -3.906898 153 1 0 -0.014929 -1.835640 -4.161484 154 1 0 -1.573506 -2.616884 -4.501864 155 1 0 -1.473430 -1.346035 -3.272120 156 1 0 -8.366888 -2.981125 0.689893 157 1 0 -7.377213 -3.152226 2.146299 158 1 0 -8.379223 -1.701084 1.927299 159 6 0 4.573049 -0.304209 -5.645094 160 6 0 -1.568228 -6.962951 -2.326952 161 1 0 5.407189 0.303684 -5.261350 162 1 0 4.994695 -1.256295 -5.993033 163 1 0 4.145300 0.225416 -6.505646 164 1 0 -2.660882 -6.992647 -2.197690 165 1 0 -1.355416 -7.242803 -3.367240 166 1 0 -1.132987 -7.721989 -1.664919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304737 0.0219784 0.0205940 Leave Link 202 at Thu May 12 04:58:08 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.1596209350 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= 166 NActive= 166 NUniq= 166 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= -0.4561665869 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.7034543481 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 04:58:08 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2853183311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1864 1873 1874 1900 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 05:14:50 2016, MaxMem= 2147483648 cpu: 7982.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 05:14:52 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000940 0.000057 0.000054 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu May 12 05:15:18 2016, MaxMem= 2147483648 cpu: 209.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801036929 DIIS: error= 3.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801036929 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 6.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.34D-04 OVMax= 4.10D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 E= -4739.89802087093 Delta-E= -0.000010501641 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802087093 IErMin= 2 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 6.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-02 0.991D+00 Coeff: 0.889D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=8.24D-05 DE=-1.05D-05 OVMax= 2.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.45D-07 CP: 1.00D+00 9.85D-01 E= -4739.89802040884 Delta-E= 0.000000462085 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802087093 IErMin= 2 ErrMin= 3.11D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 6.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.731D+00 0.271D+00 Coeff: -0.164D-02 0.731D+00 0.271D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=6.89D-05 DE= 4.62D-07 OVMax= 1.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.97D-01 2.69D-01 E= -4739.89802092365 Delta-E= -0.000000514810 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802092365 IErMin= 4 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 6.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.442D+00 0.200D+00 0.359D+00 Coeff: -0.160D-02 0.442D+00 0.200D+00 0.359D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=1.90D-05 DE=-5.15D-07 OVMax= 4.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 9.98D-01 3.10D-01 4.78D-01 E= -4739.89802094932 Delta-E= -0.000000025662 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802094932 IErMin= 5 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-03 0.225D+00 0.110D+00 0.267D+00 0.399D+00 Coeff: -0.842D-03 0.225D+00 0.110D+00 0.267D+00 0.399D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=5.93D-06 DE=-2.57D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 9.98D-01 3.07D-01 5.25D-01 5.24D-01 E= -4739.89802095222 Delta-E= -0.000000002899 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802095222 IErMin= 6 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.929D-01 0.482D-01 0.138D+00 0.298D+00 0.423D+00 Coeff: -0.365D-03 0.929D-01 0.482D-01 0.138D+00 0.298D+00 0.423D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.20D-06 DE=-2.90D-09 OVMax= 6.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 1.00D+00 9.98D-01 3.12D-01 5.11D-01 6.03D-01 CP: 5.38D-01 E= -4739.89802095449 Delta-E= -0.000000002277 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802095449 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.221D-01 0.128D-01 0.481D-01 0.140D+00 0.325D+00 Coeff-Com: 0.452D+00 Coeff: -0.109D-03 0.221D-01 0.128D-01 0.481D-01 0.140D+00 0.325D+00 Coeff: 0.452D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=7.82D-07 DE=-2.28D-09 OVMax= 2.71D-06 SCF Done: E(RB97D) = -4739.89802095 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0031 KE= 4.725052181155D+03 PE=-4.486219387654D+04 EE= 1.852654022009D+04 Leave Link 502 at Thu May 12 05:24:48 2016, MaxMem= 2147483648 cpu: 4500.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 05:24:51 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 05:24:51 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 05:27:39 2016, MaxMem= 2147483648 cpu: 1335.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57130220D-01-4.24190275D-01-1.07962354D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022608 -0.000008279 0.000005529 2 15 0.000030792 0.000023835 -0.000023658 3 14 -0.000006230 0.000018245 -0.000033719 4 6 0.000003271 -0.000027963 0.000010996 5 6 0.000009594 0.000016849 -0.000005042 6 6 -0.000013794 -0.000003528 -0.000007808 7 1 -0.000008559 -0.000001789 0.000005016 8 6 -0.000011698 0.000001679 0.000016317 9 6 0.000013295 -0.000003925 -0.000015714 10 1 0.000007512 0.000007710 -0.000002222 11 6 0.000026843 0.000011234 -0.000023135 12 6 0.000003406 0.000006949 -0.000024923 13 1 0.000009267 -0.000009782 0.000015481 14 1 -0.000007854 0.000011404 0.000008218 15 1 -0.000008573 0.000006391 -0.000002174 16 6 0.000000797 0.000003311 -0.000005856 17 1 0.000001713 0.000006080 -0.000008027 18 1 -0.000002287 -0.000005071 0.000003291 19 1 0.000010413 0.000002859 0.000004732 20 6 -0.000021673 0.000014182 0.000016957 21 1 -0.000008423 -0.000016144 -0.000005489 22 1 -0.000003541 0.000007626 0.000012397 23 1 -0.000002373 -0.000003027 0.000000339 24 6 -0.000019637 0.000036994 -0.000049138 25 6 -0.000012127 0.000002116 -0.000016372 26 6 -0.000009909 0.000003541 -0.000002969 27 1 -0.000006672 -0.000003900 0.000001123 28 6 -0.000005298 -0.000001209 -0.000000848 29 6 0.000021161 0.000012883 0.000003992 30 1 0.000004141 0.000004372 0.000007106 31 6 0.000016157 -0.000004392 0.000030575 32 6 0.000008717 -0.000005639 0.000006083 33 1 0.000013584 0.000016962 0.000010560 34 1 0.000003349 -0.000006187 0.000002387 35 1 -0.000018255 0.000001865 0.000001752 36 6 0.000003950 -0.000001328 -0.000000678 37 1 0.000006285 0.000003809 0.000001849 38 1 -0.000009807 0.000008060 0.000006871 39 1 -0.000006246 -0.000003722 -0.000006086 40 6 -0.000013089 -0.000012066 0.000003553 41 1 -0.000006774 0.000005935 0.000006129 42 1 0.000001454 -0.000007843 0.000010646 43 1 0.000016741 -0.000001460 -0.000000922 44 6 -0.000001466 -0.000027437 0.000008144 45 6 -0.000005354 0.000003353 -0.000000585 46 6 -0.000002445 0.000000921 0.000001179 47 1 -0.000001223 0.000002367 -0.000007457 48 6 0.000000867 0.000005284 -0.000010257 49 6 0.000010171 -0.000006832 0.000012339 50 1 0.000007677 0.000001673 0.000002294 51 6 0.000004753 -0.000004638 0.000014776 52 6 0.000008514 -0.000001717 -0.000003453 53 1 -0.000004690 0.000009932 -0.000002945 54 1 0.000005660 -0.000001996 -0.000005784 55 1 -0.000002556 -0.000007383 0.000006101 56 6 0.000002620 -0.000000039 0.000003401 57 1 -0.000000338 -0.000000128 0.000007389 58 1 0.000011571 -0.000006678 -0.000001695 59 1 -0.000002516 -0.000003407 -0.000008680 60 6 -0.000005683 -0.000005397 -0.000008826 61 1 0.000002037 -0.000011664 -0.000006098 62 1 0.000006318 0.000007751 -0.000003535 63 1 -0.000011800 -0.000004629 0.000007283 64 6 -0.000010897 0.000014424 0.000012645 65 6 0.000004611 0.000003105 0.000017497 66 6 -0.000003896 0.000003627 0.000009176 67 1 -0.000001497 -0.000011075 0.000005395 68 6 0.000014038 -0.000008730 0.000003018 69 6 -0.000009117 -0.000000484 -0.000015904 70 1 0.000003716 -0.000000640 -0.000008512 71 6 -0.000000998 0.000000648 -0.000006336 72 6 -0.000009337 -0.000016432 -0.000015921 73 1 -0.000009906 -0.000000372 0.000005282 74 1 0.000010436 -0.000008194 0.000000103 75 1 0.000004305 0.000012555 -0.000001083 76 6 -0.000005687 -0.000009217 0.000000236 77 1 0.000000390 -0.000004230 0.000010555 78 1 -0.000005931 -0.000007532 -0.000005046 79 1 0.000002795 0.000004763 -0.000004016 80 6 -0.000009146 -0.000014532 0.000003340 81 1 0.000013055 0.000008410 0.000000217 82 1 0.000010836 -0.000009370 -0.000006536 83 1 -0.000008173 -0.000000098 0.000006310 84 1 0.000005497 0.000005771 0.000007669 85 6 0.000005310 0.000003633 -0.000006634 86 6 0.000001150 0.000008353 -0.000002586 87 1 0.000007055 0.000000881 -0.000007609 88 1 -0.000005875 -0.000002731 0.000001350 89 6 0.000013083 0.000000508 0.000011356 90 6 -0.000010085 -0.000012348 0.000004218 91 6 -0.000003784 0.000004955 0.000004677 92 1 0.000007962 0.000009814 0.000005888 93 1 -0.000005375 0.000000374 -0.000008287 94 6 -0.000000787 0.000000080 -0.000006965 95 6 -0.000005251 -0.000019465 0.000018659 96 6 -0.000004887 0.000000253 0.000003240 97 6 0.000015816 0.000005893 -0.000004283 98 15 0.000005499 0.000000121 0.000002709 99 1 0.000016609 0.000006103 -0.000006151 100 1 -0.000005729 0.000011567 -0.000003677 101 1 0.000001865 -0.000013935 -0.000006782 102 1 -0.000006448 -0.000000356 0.000016879 103 1 -0.000002928 0.000010853 -0.000008983 104 1 0.000005141 -0.000001837 0.000001987 105 14 -0.000015618 0.000021595 0.000027113 106 6 0.000028805 0.000000019 -0.000018664 107 15 0.000006290 -0.000055626 -0.000027847 108 6 -0.000007070 -0.000004845 -0.000019217 109 6 -0.000009992 0.000010794 0.000000394 110 6 -0.000015770 -0.000006547 0.000037507 111 6 0.000022421 0.000021802 0.000012991 112 6 0.000014099 -0.000004828 0.000011352 113 6 -0.000012422 0.000002653 -0.000005098 114 6 -0.000006839 0.000024703 -0.000005401 115 6 0.000032183 -0.000012880 0.000018731 116 6 0.000007671 -0.000001193 0.000004229 117 6 -0.000002148 0.000003727 0.000003425 118 6 0.000006477 -0.000008761 0.000008161 119 6 -0.000005133 -0.000002358 -0.000001548 120 1 -0.000000456 -0.000008128 -0.000000214 121 6 -0.000008816 0.000000772 0.000001408 122 1 0.000007713 0.000002662 0.000003921 123 1 -0.000010943 -0.000003181 0.000004689 124 1 -0.000003712 0.000009757 0.000006626 125 1 -0.000002857 0.000008642 0.000009850 126 1 -0.000010570 0.000013409 -0.000031920 127 1 -0.000006116 0.000000151 0.000005935 128 1 0.000001383 0.000000128 0.000000681 129 6 -0.000007210 -0.000024519 0.000001319 130 6 -0.000001479 0.000014427 -0.000003593 131 6 -0.000015152 0.000019169 0.000001629 132 6 -0.000008247 -0.000038311 -0.000010066 133 6 0.000007845 0.000010792 0.000017998 134 6 -0.000001464 0.000001591 -0.000010272 135 6 -0.000015200 0.000010504 -0.000010539 136 6 0.000004679 0.000004429 0.000008936 137 6 0.000001693 -0.000001026 0.000001936 138 1 0.000007173 -0.000005745 0.000005430 139 6 0.000007952 -0.000014635 -0.000003805 140 1 -0.000028324 -0.000017092 -0.000001311 141 1 0.000009495 -0.000004174 -0.000008914 142 1 0.000002118 -0.000010456 -0.000001702 143 1 -0.000005478 0.000007140 -0.000003536 144 1 0.000006443 0.000008314 0.000015599 145 1 0.000005418 -0.000003100 -0.000021652 146 1 0.000003249 -0.000000363 0.000001316 147 1 -0.000002764 -0.000004024 0.000011444 148 6 -0.000002931 -0.000006176 -0.000007335 149 1 -0.000004833 0.000002150 0.000001944 150 1 -0.000007412 -0.000014165 -0.000001710 151 1 0.000009480 -0.000000475 -0.000007984 152 1 -0.000000588 0.000001850 -0.000012210 153 1 0.000019379 0.000012662 -0.000004643 154 1 -0.000004518 -0.000013463 -0.000001888 155 1 -0.000003810 0.000013096 0.000003445 156 1 -0.000006853 0.000002059 -0.000009161 157 1 0.000003287 -0.000004451 0.000002227 158 1 -0.000001708 0.000012436 0.000002558 159 6 0.000004197 0.000002211 0.000007607 160 6 -0.000005562 0.000000294 -0.000001267 161 1 0.000006351 0.000004428 0.000001351 162 1 -0.000000529 -0.000012226 0.000002425 163 1 -0.000008109 0.000001316 -0.000005976 164 1 -0.000011219 0.000000377 0.000006579 165 1 -0.000000554 0.000004541 -0.000007578 166 1 0.000004031 -0.000003934 0.000006483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055626 RMS 0.000010713 Leave Link 716 at Thu May 12 05:27:39 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000091547 RMS 0.000012066 Search for a local minimum. Step number 32 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12066D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 1.42D-08 DEPred=-6.73D-07 R=-2.11D-02 Trust test=-2.11D-02 RLast= 5.92D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00090 0.00357 0.00501 0.00529 0.00535 Eigenvalues --- 0.00541 0.00548 0.00556 0.00569 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00583 0.00585 Eigenvalues --- 0.00588 0.00591 0.00594 0.00598 0.00605 Eigenvalues --- 0.00610 0.00616 0.00631 0.00669 0.00765 Eigenvalues --- 0.00850 0.00975 0.01096 0.01153 0.01164 Eigenvalues --- 0.01179 0.01191 0.01205 0.01230 0.01244 Eigenvalues --- 0.01254 0.01264 0.01274 0.01283 0.01294 Eigenvalues --- 0.01315 0.01320 0.01336 0.01346 0.01366 Eigenvalues --- 0.01377 0.01394 0.01404 0.01445 0.01445 Eigenvalues --- 0.01461 0.01464 0.01467 0.01467 0.01471 Eigenvalues --- 0.01477 0.01488 0.01522 0.01620 0.01673 Eigenvalues --- 0.01712 0.01736 0.01774 0.01808 0.01818 Eigenvalues --- 0.01838 0.01875 0.01893 0.01904 0.01911 Eigenvalues --- 0.01928 0.01946 0.01963 0.02011 0.02028 Eigenvalues --- 0.02029 0.02030 0.02031 0.02032 0.02032 Eigenvalues --- 0.02034 0.02035 0.02035 0.02036 0.02039 Eigenvalues --- 0.02042 0.02048 0.02048 0.02050 0.02053 Eigenvalues --- 0.02056 0.02059 0.02060 0.02062 0.02063 Eigenvalues --- 0.02068 0.02076 0.02080 0.02363 0.02884 Eigenvalues --- 0.02972 0.03254 0.03538 0.03982 0.04137 Eigenvalues --- 0.04674 0.05426 0.05769 0.06153 0.06586 Eigenvalues --- 0.06827 0.06900 0.06947 0.06962 0.06978 Eigenvalues --- 0.06984 0.07033 0.07046 0.07050 0.07052 Eigenvalues --- 0.07061 0.07062 0.07064 0.07065 0.07066 Eigenvalues --- 0.07068 0.07072 0.07082 0.07084 0.07084 Eigenvalues --- 0.07093 0.07112 0.07118 0.07122 0.07127 Eigenvalues --- 0.07133 0.07135 0.07140 0.07146 0.07148 Eigenvalues --- 0.07148 0.07149 0.07154 0.07164 0.07169 Eigenvalues --- 0.07181 0.07184 0.07186 0.07191 0.07195 Eigenvalues --- 0.07215 0.07217 0.07225 0.07248 0.07287 Eigenvalues --- 0.07328 0.07385 0.07417 0.07559 0.08236 Eigenvalues --- 0.08443 0.09521 0.09927 0.10765 0.11321 Eigenvalues --- 0.11874 0.12167 0.13391 0.14464 0.15229 Eigenvalues --- 0.15507 0.15643 0.15870 0.15897 0.15933 Eigenvalues --- 0.15958 0.15977 0.15988 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16011 0.16017 0.16021 0.16029 0.16035 Eigenvalues --- 0.16043 0.16045 0.16120 0.16166 0.16329 Eigenvalues --- 0.16423 0.16429 0.16764 0.16886 0.18179 Eigenvalues --- 0.19405 0.20771 0.20971 0.21158 0.21231 Eigenvalues --- 0.21338 0.21625 0.21814 0.22153 0.22625 Eigenvalues --- 0.23328 0.23397 0.23411 0.23443 0.23456 Eigenvalues --- 0.23462 0.23464 0.23469 0.23472 0.23476 Eigenvalues --- 0.23480 0.23487 0.23491 0.23504 0.23518 Eigenvalues --- 0.23609 0.23793 0.23952 0.24440 0.24588 Eigenvalues --- 0.24749 0.24827 0.24860 0.24951 0.24964 Eigenvalues --- 0.24968 0.24978 0.24981 0.24985 0.24988 Eigenvalues --- 0.24989 0.24989 0.24991 0.24993 0.24994 Eigenvalues --- 0.24994 0.24995 0.24997 0.24997 0.24998 Eigenvalues --- 0.24998 0.24999 0.25044 0.25230 0.25332 Eigenvalues --- 0.26067 0.26486 0.27716 0.28136 0.30021 Eigenvalues --- 0.30214 0.30506 0.30562 0.30588 0.30609 Eigenvalues --- 0.30693 0.30790 0.30814 0.30906 0.30916 Eigenvalues --- 0.30927 0.30935 0.30941 0.30945 0.30976 Eigenvalues --- 0.31004 0.31031 0.31055 0.31090 0.31156 Eigenvalues --- 0.31249 0.31419 0.31889 0.32052 0.32753 Eigenvalues --- 0.33144 0.33284 0.33300 0.33313 0.33335 Eigenvalues --- 0.33340 0.33353 0.33385 0.33402 0.33437 Eigenvalues --- 0.33443 0.33483 0.33508 0.33510 0.33521 Eigenvalues --- 0.33556 0.33574 0.33581 0.33584 0.33589 Eigenvalues --- 0.33602 0.33621 0.33627 0.33633 0.33636 Eigenvalues --- 0.33652 0.33653 0.33655 0.33656 0.33674 Eigenvalues --- 0.33676 0.33681 0.33693 0.33698 0.33708 Eigenvalues --- 0.33712 0.33714 0.33722 0.33726 0.33732 Eigenvalues --- 0.33737 0.33740 0.33744 0.33747 0.33750 Eigenvalues --- 0.33754 0.33759 0.33768 0.33770 0.33772 Eigenvalues --- 0.33777 0.33790 0.33793 0.33808 0.33815 Eigenvalues --- 0.33820 0.33841 0.33917 0.33924 0.33943 Eigenvalues --- 0.33958 0.34003 0.34010 0.34055 0.34119 Eigenvalues --- 0.34175 0.34227 0.34341 0.34408 0.34446 Eigenvalues --- 0.34453 0.34461 0.34468 0.34471 0.34473 Eigenvalues --- 0.34475 0.34479 0.34487 0.34523 0.34531 Eigenvalues --- 0.34535 0.34540 0.34551 0.34597 0.34647 Eigenvalues --- 0.35162 0.35794 0.35917 0.36310 0.37574 Eigenvalues --- 0.38008 0.38574 0.38946 0.39151 0.39284 Eigenvalues --- 0.39493 0.39515 0.39724 0.39767 0.40121 Eigenvalues --- 0.40227 0.40646 0.40787 0.41717 0.42210 Eigenvalues --- 0.42384 0.42411 0.42486 0.42562 0.42803 Eigenvalues --- 0.42942 0.43656 0.43862 0.44074 0.44132 Eigenvalues --- 0.44217 0.44224 0.44371 0.44444 0.44529 Eigenvalues --- 0.44597 0.44604 0.44650 0.44683 0.44687 Eigenvalues --- 0.44717 0.44870 0.45141 0.45237 0.45286 Eigenvalues --- 0.45328 0.45385 0.45413 0.45455 0.45495 Eigenvalues --- 0.46248 0.46724 0.48703 0.53268 0.54590 Eigenvalues --- 0.65124 0.79021 0.86165 0.94372 1.01366 Eigenvalues --- 1.08552 1.15587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.99917707D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.77D-07 SmlDif= 1.00D-05 RMS Error= 0.2499508855D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81268 0.13192 0.10549 -0.01557 -0.03453 Iteration 1 RMS(Cart)= 0.00157397 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.84D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60356 0.00003 0.00001 0.00004 0.00005 4.60361 R2 3.52489 0.00001 0.00001 0.00005 0.00006 3.52495 R3 3.53250 -0.00002 0.00002 -0.00007 -0.00005 3.53245 R4 4.31900 -0.00003 0.00002 -0.00008 -0.00005 4.31895 R5 4.30647 0.00003 0.00001 -0.00002 -0.00001 4.30645 R6 3.52260 -0.00002 0.00002 -0.00007 -0.00005 3.52255 R7 3.51706 0.00000 0.00000 0.00005 0.00005 3.51711 R8 4.74024 0.00000 0.00003 -0.00016 -0.00013 4.74011 R9 2.68552 0.00001 0.00000 0.00000 0.00000 2.68552 R10 2.67792 0.00001 -0.00001 0.00005 0.00004 2.67796 R11 2.65056 0.00000 -0.00001 0.00004 0.00003 2.65059 R12 2.85699 0.00000 0.00000 0.00003 0.00003 2.85702 R13 2.06038 0.00001 -0.00001 0.00004 0.00003 2.06041 R14 2.63577 0.00000 -0.00001 0.00002 0.00001 2.63579 R15 2.64049 0.00002 -0.00002 0.00009 0.00007 2.64056 R16 2.85551 0.00000 0.00000 0.00002 0.00002 2.85553 R17 2.06025 0.00001 -0.00001 0.00003 0.00002 2.06027 R18 2.64244 0.00000 -0.00001 0.00003 0.00003 2.64246 R19 2.83994 -0.00005 0.00000 -0.00002 -0.00001 2.83993 R20 2.07275 0.00002 -0.00001 0.00005 0.00004 2.07279 R21 2.06917 0.00001 0.00000 0.00000 0.00000 2.06917 R22 2.06607 0.00000 0.00000 -0.00003 -0.00003 2.06605 R23 2.08006 0.00001 0.00000 0.00000 0.00000 2.08006 R24 2.07368 0.00001 0.00000 0.00000 0.00000 2.07368 R25 2.07469 0.00001 0.00000 0.00001 0.00000 2.07469 R26 2.06375 0.00001 -0.00001 0.00002 0.00001 2.06377 R27 2.07002 0.00001 0.00000 0.00001 0.00000 2.07003 R28 2.07528 0.00000 0.00000 -0.00003 -0.00003 2.07525 R29 2.66575 0.00000 -0.00001 -0.00001 -0.00002 2.66573 R30 2.69302 0.00006 0.00001 0.00000 0.00001 2.69303 R31 2.65292 0.00000 -0.00001 0.00005 0.00004 2.65297 R32 2.84944 -0.00002 0.00000 0.00001 0.00001 2.84945 R33 2.06137 0.00001 -0.00001 0.00003 0.00002 2.06139 R34 2.63206 0.00001 -0.00001 0.00007 0.00005 2.63211 R35 2.64721 0.00001 -0.00001 0.00006 0.00005 2.64725 R36 2.85625 0.00000 0.00000 0.00002 0.00002 2.85627 R37 2.06117 0.00001 -0.00001 0.00003 0.00003 2.06119 R38 2.64003 -0.00001 0.00000 0.00002 0.00002 2.64005 R39 2.86075 -0.00001 0.00001 -0.00003 -0.00002 2.86073 R40 2.06081 0.00001 0.00000 -0.00003 -0.00003 2.06078 R41 2.07220 0.00001 0.00000 0.00001 0.00001 2.07221 R42 2.07411 0.00002 -0.00001 0.00003 0.00003 2.07413 R43 2.07840 0.00001 0.00000 -0.00001 -0.00001 2.07838 R44 2.07717 0.00001 0.00000 0.00002 0.00001 2.07718 R45 2.07287 0.00001 0.00000 0.00000 0.00000 2.07287 R46 2.07392 0.00001 -0.00001 0.00004 0.00003 2.07395 R47 2.07196 0.00001 0.00000 0.00000 0.00000 2.07196 R48 2.07952 0.00001 -0.00001 0.00001 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D386 -3.11137 0.00000 -0.00001 -0.00006 -0.00007 -3.11144 D387 -3.12323 0.00001 0.00003 0.00006 0.00009 -3.12314 D388 0.05393 0.00000 -0.00002 0.00005 0.00003 0.05397 D389 -0.00783 0.00000 0.00004 -0.00014 -0.00010 -0.00793 D390 -3.12625 0.00000 0.00000 -0.00006 -0.00006 -3.12632 D391 -3.12641 0.00000 0.00006 -0.00015 -0.00009 -3.12650 D392 0.03835 0.00000 0.00002 -0.00007 -0.00005 0.03830 D393 -0.02610 0.00000 -0.00002 0.00001 -0.00002 -0.02612 D394 3.09239 0.00000 0.00001 -0.00007 -0.00005 3.09234 D395 -3.13463 -0.00001 -0.00004 0.00006 0.00002 -3.13462 D396 -0.01614 0.00000 0.00000 -0.00002 -0.00002 -0.01616 D397 -1.43845 0.00000 0.00002 -0.00076 -0.00073 -1.43919 D398 0.64085 0.00000 0.00002 -0.00071 -0.00070 0.64016 D399 2.75886 0.00000 0.00003 -0.00076 -0.00074 2.75812 D400 1.66638 0.00000 0.00007 -0.00075 -0.00068 1.66570 D401 -2.53750 0.00000 0.00006 -0.00071 -0.00064 -2.53814 D402 -0.41950 0.00000 0.00007 -0.00075 -0.00068 -0.42018 D403 1.73601 0.00000 0.00010 -0.00124 -0.00114 1.73486 D404 -2.46774 0.00000 0.00010 -0.00121 -0.00112 -2.46885 D405 -0.35399 0.00000 0.00010 -0.00121 -0.00111 -0.35511 D406 -1.38154 0.00000 0.00006 -0.00117 -0.00111 -1.38264 D407 0.69791 0.00000 0.00006 -0.00114 -0.00108 0.69683 D408 2.81165 0.00000 0.00006 -0.00114 -0.00108 2.81057 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007839 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-2.787700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 05:27:49 2016, MaxMem= 2147483648 cpu: 74.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.02D-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 15 0 -0.512445 0.138593 1.699415 2 15 0 3.397690 0.738112 1.253698 3 14 0 1.678612 -0.751431 1.114747 4 6 0 -1.195233 1.687688 2.482696 5 6 0 -2.513855 1.673492 3.012416 6 6 0 -3.043981 2.862679 3.534127 7 1 0 -4.060837 2.843994 3.927136 8 6 0 -2.330766 4.061209 3.551849 9 6 0 -1.034716 4.052461 3.029646 10 1 0 -0.450013 4.972659 3.029194 11 6 0 -0.456226 2.896786 2.495703 12 6 0 -3.409133 0.455519 3.040127 13 1 0 -3.130693 -0.227556 3.851919 14 1 0 -4.451003 0.759981 3.184134 15 1 0 -3.359954 -0.110585 2.106091 16 6 0 -2.950368 5.333523 4.081645 17 1 0 -3.375197 5.931435 3.260912 18 1 0 -3.761314 5.115799 4.788131 19 1 0 -2.202451 5.957378 4.588366 20 6 0 0.942370 2.983127 1.952605 21 1 0 0.990987 2.568410 0.943485 22 1 0 1.293665 4.020097 1.917843 23 1 0 1.640501 2.405828 2.573356 24 6 0 -0.870969 -1.176959 2.978098 25 6 0 -1.696402 -2.298807 2.754414 26 6 0 -1.826162 -3.263554 3.766010 27 1 0 -2.463462 -4.128838 3.578743 28 6 0 -1.170404 -3.152186 4.989784 29 6 0 -0.354891 -2.031723 5.194539 30 1 0 0.175231 -1.923065 6.141571 31 6 0 -0.183582 -1.045922 4.219550 32 6 0 -2.486368 -2.528120 1.490680 33 1 0 -2.128030 -1.926923 0.654389 34 1 0 -2.438526 -3.582936 1.194829 35 1 0 -3.543265 -2.274187 1.642925 36 6 0 -1.314119 -4.207945 6.061821 37 1 0 -0.352823 -4.706976 6.252904 38 1 0 -1.642285 -3.763416 7.012048 39 1 0 -2.043320 -4.973266 5.768950 40 6 0 0.737611 0.113462 4.534077 41 1 0 0.193860 1.066554 4.554819 42 1 0 1.214602 -0.035383 5.510034 43 1 0 1.534437 0.214417 3.781861 44 6 0 3.932533 2.413272 0.635248 45 6 0 3.317959 3.162079 -0.391041 46 6 0 3.777368 4.456552 -0.677079 47 1 0 3.288808 5.018577 -1.474982 48 6 0 4.846183 5.033947 0.006064 49 6 0 5.466573 4.272250 1.003996 50 1 0 6.313316 4.694130 1.547542 51 6 0 5.031180 2.987006 1.340393 52 6 0 2.212926 2.626732 -1.263517 53 1 0 1.355901 3.313861 -1.272486 54 1 0 2.564151 2.520890 -2.298835 55 1 0 1.856123 1.648593 -0.934845 56 6 0 5.313552 6.438291 -0.301647 57 1 0 4.954828 7.148461 0.459051 58 1 0 6.410391 6.498519 -0.310518 59 1 0 4.939364 6.776030 -1.276405 60 6 0 5.765635 2.254700 2.444815 61 1 0 6.238089 1.334987 2.074252 62 1 0 6.543701 2.896442 2.876341 63 1 0 5.074175 1.951277 3.243580 64 6 0 4.755928 -0.430428 0.750043 65 6 0 5.183933 -1.405402 1.694854 66 6 0 6.170108 -2.331356 1.330972 67 1 0 6.482022 -3.076495 2.063985 68 6 0 6.774213 -2.319299 0.071422 69 6 0 6.377972 -1.327701 -0.829195 70 1 0 6.847517 -1.284576 -1.812996 71 6 0 5.384963 -0.388145 -0.523873 72 6 0 4.628095 -1.482349 3.102067 73 1 0 3.588587 -1.837654 3.103482 74 1 0 5.231621 -2.165971 3.713031 75 1 0 4.619431 -0.490310 3.572882 76 6 0 7.806314 -3.355334 -0.311351 77 1 0 8.362351 -3.706123 0.567895 78 1 0 7.328788 -4.235049 -0.770531 79 1 0 8.523157 -2.952872 -1.039021 80 6 0 5.037425 0.628883 -1.584661 81 1 0 5.408949 1.625899 -1.317821 82 1 0 5.476259 0.336879 -2.544466 83 1 0 3.954731 0.708353 -1.718870 84 1 0 -5.167257 6.361056 -3.400812 85 6 0 -5.282888 5.474996 -4.038307 86 6 0 -4.718268 4.243346 -3.368197 87 1 0 -4.764853 5.679724 -4.987972 88 1 0 -6.349142 5.348133 -4.268435 89 6 0 -3.738245 4.339712 -2.380612 90 6 0 -5.148175 2.963415 -3.726730 91 6 0 -3.180632 3.217222 -1.748614 92 1 0 -3.402410 5.329130 -2.067105 93 1 0 -5.920943 2.854185 -4.488814 94 6 0 -4.614436 1.808277 -3.146086 95 6 0 -3.610235 1.918347 -2.136025 96 6 0 -2.169448 3.502392 -0.660938 97 6 0 -5.153233 0.474875 -3.624902 98 15 0 -2.982505 0.279399 -1.529255 99 1 0 -1.140023 3.332467 -1.004805 100 1 0 -2.248487 4.547669 -0.335892 101 1 0 -2.305857 2.869609 0.221987 102 1 0 -5.704755 -0.047128 -2.831888 103 1 0 -5.827745 0.620447 -4.477761 104 1 0 -4.336170 -0.194487 -3.930231 105 14 0 -0.939718 0.515832 -0.513861 106 6 0 -4.393821 -0.466005 -0.584857 107 15 0 0.502055 -1.211901 -1.052176 108 6 0 -4.662819 -1.847653 -0.800151 109 6 0 -5.257372 0.271699 0.267103 110 6 0 1.654543 -0.873152 -2.466564 111 6 0 -0.081404 -2.967946 -1.389133 112 6 0 -5.745751 -2.451893 -0.155292 113 6 0 -3.801302 -2.705792 -1.694472 114 6 0 -6.331767 -0.382948 0.887930 115 6 0 -5.077539 1.740850 0.560044 116 6 0 2.801577 -1.714345 -2.560073 117 6 0 1.458363 0.138521 -3.445399 118 6 0 0.047507 -4.027986 -0.450178 119 6 0 -0.681279 -3.246959 -2.651885 120 1 0 -5.930318 -3.512682 -0.330542 121 6 0 -6.593285 -1.740495 0.700270 122 1 0 -2.795500 -2.832468 -1.280287 123 1 0 -4.239345 -3.704338 -1.814135 124 1 0 -3.675600 -2.250489 -2.684733 125 1 0 -6.980245 0.195075 1.547593 126 1 0 -5.385935 2.363153 -0.288945 127 1 0 -5.672014 2.029773 1.435193 128 1 0 -4.031124 1.978978 0.767049 129 6 0 3.701119 -1.531303 -3.614241 130 6 0 3.122619 -2.811077 -1.568771 131 6 0 2.418272 0.296085 -4.456706 132 6 0 0.258245 1.057224 -3.508637 133 6 0 -0.445134 -5.299981 -0.779792 134 6 0 0.728942 -3.902921 0.890446 135 6 0 -1.118330 -4.545793 -2.936953 136 6 0 -0.940555 -2.199480 -3.707873 137 6 0 -7.744064 -2.427131 1.399493 138 1 0 4.573083 -2.182741 -3.668283 139 6 0 3.541464 -0.523133 -4.565192 140 1 0 2.404380 -3.637284 -1.636816 141 1 0 4.129549 -3.200551 -1.751018 142 1 0 3.106270 -2.438410 -0.537107 143 1 0 2.262235 1.080101 -5.198221 144 1 0 0.279382 1.812798 -2.715748 145 1 0 0.237685 1.581424 -4.472209 146 1 0 -0.686386 0.515138 -3.404941 147 1 0 -0.346773 -6.097400 -0.042958 148 6 0 -1.026735 -5.587141 -2.013780 149 1 0 0.292592 -3.121763 1.517296 150 1 0 0.653817 -4.847322 1.443171 151 1 0 1.791099 -3.656860 0.775193 152 1 0 -1.573803 -4.734630 -3.909384 153 1 0 -0.013235 -1.833565 -4.161783 154 1 0 -1.571883 -2.614596 -4.502507 155 1 0 -1.471659 -1.344574 -3.271930 156 1 0 -8.368242 -2.980476 0.683644 157 1 0 -7.378772 -3.154490 2.139847 158 1 0 -8.379897 -1.702377 1.923054 159 6 0 4.574927 -0.301263 -5.643538 160 6 0 -1.565383 -6.962414 -2.330845 161 1 0 5.408586 0.307095 -5.259478 162 1 0 4.997214 -1.253100 -5.991370 163 1 0 4.147166 0.228160 -6.504209 164 1 0 -2.657929 -6.992832 -2.200820 165 1 0 -1.353141 -7.241059 -3.371568 166 1 0 -1.129268 -7.721898 -1.669894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304735 0.0219808 0.0205942 Leave Link 202 at Thu May 12 05:27:50 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.3876072832 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= 166 NActive= 166 NUniq= 166 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= -0.4561913875 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.9314158958 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 05:27:50 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851648104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 05:44:25 2016, MaxMem= 2147483648 cpu: 7933.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 05:44:27 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 0.000181 -0.000056 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu May 12 05:44:53 2016, MaxMem= 2147483648 cpu: 211.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801167202 DIIS: error= 2.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801167202 IErMin= 1 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.86D-04 OVMax= 3.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 E= -4739.89802030871 Delta-E= -0.000008636696 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802030871 IErMin= 2 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 5.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-02 0.992D+00 Coeff: 0.784D-02 0.992D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=8.72D-05 DE=-8.64D-06 OVMax= 2.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 9.79D-01 E= -4739.89801993087 Delta-E= 0.000000377844 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802030871 IErMin= 2 ErrMin= 2.62D-06 ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02 0.735D+00 0.267D+00 Coeff: -0.171D-02 0.735D+00 0.267D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=7.55D-05 DE= 3.78D-07 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 9.93D-01 2.82D-01 E= -4739.89802035228 Delta-E= -0.000000421409 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802035228 IErMin= 4 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.443D+00 0.194D+00 0.364D+00 Coeff: -0.184D-02 0.443D+00 0.194D+00 0.364D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=1.33D-05 DE=-4.21D-07 OVMax= 3.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 9.93D-01 3.25D-01 4.82D-01 E= -4739.89802036936 Delta-E= -0.000000017080 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802036936 IErMin= 5 ErrMin= 8.02D-07 ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.228D+00 0.108D+00 0.280D+00 0.386D+00 Coeff: -0.105D-02 0.228D+00 0.108D+00 0.280D+00 0.386D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=4.48D-06 DE=-1.71D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 9.94D-01 3.08D-01 5.29D-01 5.21D-01 E= -4739.89802037264 Delta-E= -0.000000003281 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802037264 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.879D-01 0.442D-01 0.139D+00 0.280D+00 0.449D+00 Coeff: -0.438D-03 0.879D-01 0.442D-01 0.139D+00 0.280D+00 0.449D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.49D-06 DE=-3.28D-09 OVMax= 5.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.28D-09 CP: 1.00D+00 9.94D-01 3.15D-01 5.09D-01 5.78D-01 CP: 5.56D-01 E= -4739.89802037430 Delta-E= -0.000000001663 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802037430 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.201D-01 0.115D-01 0.472D-01 0.126D+00 0.326D+00 Coeff-Com: 0.469D+00 Coeff: -0.118D-03 0.201D-01 0.115D-01 0.472D-01 0.126D+00 0.326D+00 Coeff: 0.469D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=5.11D-07 DE=-1.66D-09 OVMax= 2.30D-06 SCF Done: E(RB97D) = -4739.89802037 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0031 KE= 4.725050408585D+03 PE=-4.486264872679D+04 EE= 1.852676888193D+04 Leave Link 502 at Thu May 12 05:54:23 2016, MaxMem= 2147483648 cpu: 4505.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 05:54:27 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 05:54:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 05:57:15 2016, MaxMem= 2147483648 cpu: 1338.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57635734D-01-4.24553773D-01-1.12073938D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000044030 -0.000001874 0.000004142 2 15 0.000006020 0.000026057 -0.000022454 3 14 -0.000024547 -0.000017032 -0.000038417 4 6 0.000020364 -0.000016058 0.000014174 5 6 0.000003902 0.000018408 -0.000007236 6 6 -0.000008532 0.000004103 -0.000009593 7 1 0.000003832 -0.000002115 0.000001284 8 6 -0.000006195 -0.000007708 -0.000003152 9 6 0.000007889 -0.000013506 0.000006266 10 1 0.000003874 0.000003080 -0.000001618 11 6 0.000002460 0.000017993 -0.000016225 12 6 0.000003722 0.000006717 0.000007767 13 1 0.000003830 -0.000004937 0.000004070 14 1 -0.000010579 0.000010153 0.000005784 15 1 -0.000000537 0.000005091 -0.000006743 16 6 0.000006333 -0.000001037 -0.000008428 17 1 0.000002013 0.000005722 -0.000007001 18 1 -0.000001744 -0.000004257 0.000003327 19 1 0.000008676 0.000002810 0.000004522 20 6 -0.000009458 -0.000000215 0.000010992 21 1 0.000004451 -0.000015097 -0.000020366 22 1 -0.000002954 0.000006215 0.000006690 23 1 0.000016718 -0.000016354 -0.000003794 24 6 -0.000018648 0.000035131 -0.000050891 25 6 -0.000008537 -0.000020539 -0.000001982 26 6 -0.000000742 0.000010807 0.000009796 27 1 -0.000002649 0.000001706 0.000002231 28 6 -0.000002908 0.000002589 -0.000020413 29 6 0.000018708 0.000012000 -0.000002898 30 1 -0.000000949 0.000003061 -0.000000659 31 6 0.000004407 -0.000013815 0.000040559 32 6 -0.000002657 -0.000002107 0.000012558 33 1 0.000008780 0.000023633 0.000001922 34 1 0.000004136 -0.000005268 0.000004340 35 1 -0.000015138 0.000003372 -0.000004263 36 6 0.000000253 0.000004216 -0.000005068 37 1 0.000005802 0.000003996 0.000001687 38 1 -0.000009242 0.000006449 0.000007503 39 1 -0.000005911 -0.000003664 -0.000004887 40 6 -0.000015241 -0.000002781 0.000003970 41 1 -0.000000394 0.000000829 0.000007903 42 1 0.000002542 -0.000004862 0.000011754 43 1 0.000022577 0.000001806 -0.000002259 44 6 -0.000008159 -0.000031322 0.000011005 45 6 0.000001569 0.000016311 -0.000002422 46 6 0.000000855 -0.000001309 0.000004942 47 1 0.000001787 -0.000000760 -0.000001562 48 6 -0.000007707 -0.000011507 -0.000004233 49 6 0.000003239 -0.000013621 0.000008342 50 1 0.000001851 -0.000000623 -0.000000767 51 6 0.000018721 0.000010255 0.000004424 52 6 0.000018071 0.000000854 0.000011188 53 1 -0.000003774 0.000008532 -0.000003371 54 1 0.000007230 -0.000001678 -0.000003652 55 1 -0.000004645 -0.000006023 0.000007393 56 6 0.000000196 -0.000008749 0.000004416 57 1 0.000000329 0.000001059 0.000006091 58 1 0.000011529 -0.000005357 -0.000001558 59 1 -0.000002228 -0.000002555 -0.000008391 60 6 -0.000006224 0.000006012 -0.000009982 61 1 0.000002425 -0.000005138 -0.000003337 62 1 0.000005506 0.000008671 -0.000002180 63 1 -0.000008987 -0.000005333 0.000006853 64 6 -0.000009398 0.000012571 0.000004777 65 6 0.000002187 -0.000015346 0.000002384 66 6 0.000001339 0.000010712 0.000001552 67 1 -0.000001778 -0.000004994 0.000001795 68 6 -0.000004464 -0.000003920 0.000011513 69 6 -0.000011909 -0.000008149 -0.000010825 70 1 0.000000579 -0.000001392 0.000000504 71 6 0.000013641 0.000004066 0.000003278 72 6 0.000006089 -0.000014019 -0.000014270 73 1 -0.000005319 0.000000056 0.000002120 74 1 0.000011446 -0.000007744 0.000001380 75 1 0.000001706 0.000011704 -0.000000857 76 6 -0.000010720 -0.000002321 0.000005835 77 1 0.000000734 -0.000004849 0.000009347 78 1 -0.000004809 -0.000006866 -0.000005337 79 1 0.000003409 0.000003707 -0.000005304 80 6 -0.000012727 -0.000008282 0.000011863 81 1 0.000010244 0.000005759 0.000003892 82 1 0.000012614 -0.000007579 -0.000004896 83 1 -0.000008210 0.000004941 0.000006034 84 1 0.000005389 0.000006393 0.000006267 85 6 0.000008235 -0.000002632 -0.000001721 86 6 0.000003355 -0.000008343 0.000004073 87 1 0.000005927 0.000000853 -0.000006437 88 1 -0.000006129 -0.000002225 0.000000137 89 6 0.000011261 -0.000002532 0.000011769 90 6 -0.000004563 -0.000003563 0.000005338 91 6 -0.000002766 0.000008908 -0.000016858 92 1 0.000004687 0.000002011 0.000002372 93 1 -0.000000237 0.000002139 -0.000003128 94 6 -0.000000040 0.000010715 0.000002637 95 6 0.000002541 -0.000013526 -0.000008408 96 6 -0.000013915 0.000010692 -0.000009005 97 6 0.000017231 0.000012028 -0.000009020 98 15 0.000005224 0.000010087 -0.000004339 99 1 0.000014111 0.000013344 -0.000004681 100 1 -0.000004490 0.000008395 0.000000195 101 1 -0.000001617 -0.000008739 -0.000010981 102 1 -0.000006661 0.000000354 0.000016403 103 1 -0.000001639 0.000009152 -0.000009606 104 1 0.000002032 -0.000001280 0.000002152 105 14 0.000027540 -0.000019599 0.000011280 106 6 0.000006896 0.000004083 -0.000014895 107 15 -0.000013694 -0.000034106 -0.000024421 108 6 -0.000015636 -0.000008778 0.000018044 109 6 -0.000015209 0.000000754 -0.000000962 110 6 -0.000003122 -0.000011806 0.000045938 111 6 0.000025020 0.000020135 0.000028857 112 6 0.000008151 0.000001188 0.000006271 113 6 -0.000012332 -0.000000696 -0.000002965 114 6 -0.000004039 0.000011500 -0.000005695 115 6 0.000020589 -0.000009149 0.000020440 116 6 0.000016832 0.000000183 -0.000009847 117 6 0.000004344 0.000004220 0.000013350 118 6 -0.000020224 -0.000013146 -0.000003641 119 6 -0.000009945 -0.000007297 -0.000004732 120 1 0.000000275 -0.000001241 0.000000335 121 6 0.000005547 0.000007668 -0.000005897 122 1 0.000013883 0.000003575 0.000009719 123 1 -0.000009881 -0.000003175 0.000003968 124 1 -0.000006703 0.000009421 0.000005807 125 1 0.000000857 0.000003553 0.000000928 126 1 -0.000014148 0.000008108 -0.000012146 127 1 -0.000003591 -0.000000224 0.000009473 128 1 -0.000008744 -0.000002838 0.000007945 129 6 -0.000008910 -0.000012632 -0.000000946 130 6 0.000001977 0.000003637 -0.000009184 131 6 0.000002399 0.000003637 -0.000013535 132 6 -0.000004784 -0.000019961 -0.000013870 133 6 0.000005634 0.000006338 -0.000002410 134 6 0.000001316 0.000013647 -0.000003917 135 6 -0.000018571 0.000003891 -0.000004028 136 6 0.000008527 -0.000015655 -0.000003409 137 6 0.000008160 0.000001258 -0.000002434 138 1 -0.000002938 -0.000001906 0.000002705 139 6 -0.000006332 -0.000010992 0.000003615 140 1 -0.000014559 -0.000007965 0.000000839 141 1 0.000006836 -0.000001908 -0.000006895 142 1 0.000000060 -0.000000704 0.000000507 143 1 -0.000001706 -0.000001528 0.000002207 144 1 0.000004821 0.000012093 0.000015133 145 1 0.000003376 -0.000003336 -0.000015723 146 1 0.000004443 0.000004876 0.000004545 147 1 -0.000001539 -0.000000111 0.000002663 148 6 0.000002784 0.000011025 0.000000538 149 1 0.000003252 0.000007733 -0.000004809 150 1 -0.000005182 -0.000011480 -0.000001347 151 1 0.000013924 0.000009606 -0.000002764 152 1 0.000004419 0.000002887 -0.000001264 153 1 0.000002874 0.000001082 0.000001007 154 1 -0.000005513 -0.000011785 -0.000004887 155 1 -0.000009253 0.000007770 -0.000004178 156 1 -0.000006541 0.000001718 -0.000007653 157 1 0.000002014 -0.000004232 0.000002708 158 1 -0.000002060 0.000012187 0.000002805 159 6 -0.000003457 -0.000000672 0.000013157 160 6 -0.000003024 0.000005815 0.000001629 161 1 0.000003827 0.000003719 0.000003212 162 1 0.000001755 -0.000012220 0.000000991 163 1 -0.000005700 0.000002014 -0.000006917 164 1 -0.000010354 -0.000000606 0.000006118 165 1 -0.000001820 0.000003468 -0.000007429 166 1 0.000003303 -0.000003757 0.000006027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050891 RMS 0.000010042 Leave Link 716 at Thu May 12 05:57:15 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000091169 RMS 0.000014491 Search for a local minimum. Step number 33 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14491D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 5.80D-07 DEPred=-2.79D-07 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.07D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00047 0.00338 0.00481 0.00529 0.00535 Eigenvalues --- 0.00539 0.00547 0.00557 0.00571 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00581 0.00585 Eigenvalues --- 0.00588 0.00592 0.00594 0.00598 0.00606 Eigenvalues --- 0.00609 0.00616 0.00631 0.00668 0.00770 Eigenvalues --- 0.00857 0.01009 0.01095 0.01154 0.01164 Eigenvalues --- 0.01180 0.01195 0.01201 0.01232 0.01250 Eigenvalues --- 0.01254 0.01265 0.01274 0.01287 0.01294 Eigenvalues --- 0.01315 0.01320 0.01336 0.01357 0.01367 Eigenvalues --- 0.01387 0.01404 0.01416 0.01444 0.01454 Eigenvalues --- 0.01462 0.01464 0.01467 0.01471 0.01476 Eigenvalues --- 0.01483 0.01511 0.01544 0.01620 0.01672 Eigenvalues --- 0.01714 0.01756 0.01775 0.01809 0.01820 Eigenvalues --- 0.01836 0.01886 0.01900 0.01910 0.01911 Eigenvalues --- 0.01937 0.01949 0.01984 0.02014 0.02027 Eigenvalues --- 0.02028 0.02030 0.02030 0.02032 0.02032 Eigenvalues --- 0.02034 0.02035 0.02035 0.02036 0.02039 Eigenvalues --- 0.02041 0.02048 0.02049 0.02051 0.02053 Eigenvalues --- 0.02055 0.02059 0.02060 0.02062 0.02064 Eigenvalues --- 0.02066 0.02075 0.02078 0.02398 0.02914 Eigenvalues --- 0.03196 0.03481 0.03580 0.03958 0.04103 Eigenvalues --- 0.04761 0.05488 0.05819 0.06432 0.06579 Eigenvalues --- 0.06887 0.06915 0.06949 0.06968 0.06979 Eigenvalues --- 0.07018 0.07030 0.07048 0.07051 0.07052 Eigenvalues --- 0.07061 0.07063 0.07064 0.07065 0.07066 Eigenvalues --- 0.07067 0.07073 0.07084 0.07084 0.07087 Eigenvalues --- 0.07098 0.07112 0.07117 0.07126 0.07129 Eigenvalues --- 0.07134 0.07136 0.07139 0.07148 0.07148 Eigenvalues --- 0.07149 0.07154 0.07157 0.07164 0.07167 Eigenvalues --- 0.07178 0.07184 0.07185 0.07193 0.07202 Eigenvalues --- 0.07215 0.07216 0.07236 0.07247 0.07286 Eigenvalues --- 0.07368 0.07407 0.07415 0.07660 0.08242 Eigenvalues --- 0.08428 0.09694 0.10150 0.10769 0.11526 Eigenvalues --- 0.11853 0.12127 0.13441 0.14451 0.15284 Eigenvalues --- 0.15506 0.15636 0.15853 0.15920 0.15931 Eigenvalues --- 0.15962 0.15982 0.15988 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16009 Eigenvalues --- 0.16015 0.16017 0.16028 0.16035 0.16037 Eigenvalues --- 0.16044 0.16060 0.16128 0.16251 0.16330 Eigenvalues --- 0.16418 0.16430 0.16680 0.17023 0.18285 Eigenvalues --- 0.19317 0.20833 0.21087 0.21200 0.21250 Eigenvalues --- 0.21336 0.21614 0.21812 0.22158 0.22958 Eigenvalues --- 0.23326 0.23392 0.23423 0.23444 0.23458 Eigenvalues --- 0.23463 0.23466 0.23470 0.23471 0.23478 Eigenvalues --- 0.23481 0.23489 0.23495 0.23509 0.23512 Eigenvalues --- 0.23576 0.23879 0.23937 0.24391 0.24718 Eigenvalues --- 0.24749 0.24825 0.24869 0.24955 0.24958 Eigenvalues --- 0.24970 0.24978 0.24983 0.24985 0.24988 Eigenvalues --- 0.24989 0.24990 0.24993 0.24993 0.24994 Eigenvalues --- 0.24994 0.24996 0.24997 0.24998 0.24998 Eigenvalues --- 0.24999 0.25032 0.25118 0.25227 0.26066 Eigenvalues --- 0.26195 0.27793 0.28029 0.28736 0.30126 Eigenvalues --- 0.30380 0.30501 0.30551 0.30586 0.30612 Eigenvalues --- 0.30752 0.30789 0.30856 0.30905 0.30917 Eigenvalues --- 0.30933 0.30935 0.30941 0.30948 0.30978 Eigenvalues --- 0.31019 0.31036 0.31066 0.31089 0.31243 Eigenvalues --- 0.31316 0.31669 0.31830 0.32234 0.32995 Eigenvalues --- 0.33158 0.33284 0.33299 0.33313 0.33335 Eigenvalues --- 0.33340 0.33353 0.33392 0.33409 0.33438 Eigenvalues --- 0.33476 0.33508 0.33510 0.33519 0.33526 Eigenvalues --- 0.33573 0.33581 0.33584 0.33589 0.33601 Eigenvalues --- 0.33608 0.33621 0.33627 0.33634 0.33642 Eigenvalues --- 0.33652 0.33653 0.33655 0.33657 0.33676 Eigenvalues --- 0.33678 0.33686 0.33695 0.33707 0.33709 Eigenvalues --- 0.33712 0.33715 0.33722 0.33729 0.33733 Eigenvalues --- 0.33737 0.33740 0.33744 0.33750 0.33753 Eigenvalues --- 0.33759 0.33762 0.33769 0.33772 0.33777 Eigenvalues --- 0.33786 0.33792 0.33802 0.33812 0.33819 Eigenvalues --- 0.33832 0.33913 0.33922 0.33938 0.33956 Eigenvalues --- 0.33968 0.34005 0.34031 0.34048 0.34152 Eigenvalues --- 0.34194 0.34263 0.34387 0.34408 0.34446 Eigenvalues --- 0.34454 0.34463 0.34467 0.34472 0.34473 Eigenvalues --- 0.34475 0.34479 0.34490 0.34523 0.34531 Eigenvalues --- 0.34537 0.34541 0.34558 0.34596 0.34648 Eigenvalues --- 0.35127 0.35338 0.36097 0.36722 0.37682 Eigenvalues --- 0.38050 0.38561 0.39065 0.39134 0.39337 Eigenvalues --- 0.39478 0.39681 0.39701 0.39877 0.40159 Eigenvalues --- 0.40525 0.40658 0.41264 0.42060 0.42211 Eigenvalues --- 0.42385 0.42399 0.42552 0.42681 0.42840 Eigenvalues --- 0.43150 0.43692 0.43820 0.44069 0.44130 Eigenvalues --- 0.44217 0.44296 0.44363 0.44441 0.44546 Eigenvalues --- 0.44598 0.44605 0.44652 0.44678 0.44686 Eigenvalues --- 0.44711 0.45126 0.45221 0.45257 0.45280 Eigenvalues --- 0.45329 0.45403 0.45446 0.45491 0.45968 Eigenvalues --- 0.46240 0.46366 0.50734 0.54706 0.59865 Eigenvalues --- 0.68415 0.80112 0.89280 0.97949 1.05859 Eigenvalues --- 1.14366 1.16492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.28954432D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.55D-08 SmlDif= 1.00D-05 RMS Error= 0.2387598079D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84712 0.27646 0.03676 -0.16985 0.00951 Iteration 1 RMS(Cart)= 0.00118894 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 7.02D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60361 -0.00001 -0.00002 -0.00005 -0.00007 4.60354 R2 3.52495 -0.00003 0.00000 0.00000 0.00000 3.52495 R3 3.53245 -0.00002 0.00001 -0.00008 -0.00008 3.53237 R4 4.31895 -0.00002 0.00002 -0.00003 0.00000 4.31895 R5 4.30645 0.00004 0.00002 0.00000 0.00002 4.30647 R6 3.52255 -0.00002 0.00002 -0.00008 -0.00006 3.52249 R7 3.51711 -0.00001 0.00002 0.00004 0.00006 3.51717 R8 4.74011 0.00000 0.00007 -0.00029 -0.00022 4.73989 R9 2.68552 0.00000 -0.00001 -0.00002 -0.00003 2.68549 R10 2.67796 -0.00002 0.00000 0.00002 0.00002 2.67798 R11 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0.00000 0.00001 0.00000 0.00001 0.04692 D369 1.22126 0.00000 0.00001 0.00057 0.00058 1.22184 D370 -2.95754 -0.00001 0.00002 0.00057 0.00059 -2.95695 D371 -0.88612 -0.00001 0.00001 0.00055 0.00056 -0.88556 D372 -1.96930 0.00000 -0.00001 0.00067 0.00066 -1.96864 D373 0.13509 0.00000 0.00000 0.00066 0.00066 0.13575 D374 2.20651 0.00000 -0.00001 0.00064 0.00063 2.20714 D375 -0.90450 0.00000 -0.00001 -0.00166 -0.00168 -0.90617 D376 1.17349 0.00000 -0.00001 -0.00168 -0.00169 1.17180 D377 -3.01159 0.00000 -0.00002 -0.00161 -0.00162 -3.01322 D378 2.24380 0.00000 0.00000 -0.00175 -0.00175 2.24205 D379 -1.96140 0.00000 0.00000 -0.00176 -0.00176 -1.96316 D380 0.13670 0.00000 0.00000 -0.00169 -0.00170 0.13501 D381 -0.02850 0.00000 0.00004 -0.00008 -0.00005 -0.02854 D382 3.07772 0.00000 0.00003 -0.00011 -0.00008 3.07764 D383 -3.13338 0.00000 0.00002 0.00009 0.00010 -3.13328 D384 -0.02716 0.00000 0.00001 0.00006 0.00007 -0.02709 D385 -0.00537 0.00000 -0.00003 -0.00001 -0.00004 -0.00540 D386 -3.11144 0.00000 -0.00002 0.00002 0.00000 -3.11144 D387 -3.12314 0.00000 -0.00003 0.00003 0.00000 -3.12315 D388 0.05397 0.00000 -0.00002 0.00005 0.00003 0.05400 D389 -0.00793 0.00000 -0.00001 -0.00005 -0.00007 -0.00800 D390 -3.12632 0.00000 0.00000 -0.00004 -0.00004 -3.12636 D391 -3.12650 0.00000 0.00000 -0.00008 -0.00008 -3.12658 D392 0.03830 0.00000 0.00001 -0.00007 -0.00006 0.03825 D393 -0.02612 0.00000 -0.00001 0.00001 0.00000 -0.02612 D394 3.09234 0.00000 -0.00002 0.00000 -0.00002 3.09232 D395 -3.13462 -0.00001 0.00003 -0.00007 -0.00003 -3.13465 D396 -0.01616 0.00000 0.00002 -0.00008 -0.00005 -0.01621 D397 -1.43919 0.00000 0.00000 -0.00095 -0.00095 -1.44014 D398 0.64016 0.00000 0.00000 -0.00090 -0.00091 0.63925 D399 2.75812 0.00000 0.00000 -0.00095 -0.00094 2.75717 D400 1.66570 0.00000 -0.00001 -0.00097 -0.00098 1.66472 D401 -2.53814 0.00000 -0.00001 -0.00093 -0.00094 -2.53908 D402 -0.42018 0.00000 -0.00001 -0.00097 -0.00098 -0.42116 D403 1.73486 0.00000 0.00000 -0.00157 -0.00158 1.73329 D404 -2.46885 0.00000 0.00000 -0.00153 -0.00154 -2.47039 D405 -0.35511 0.00000 0.00000 -0.00153 -0.00153 -0.35664 D406 -1.38264 -0.00001 0.00001 -0.00156 -0.00155 -1.38419 D407 0.69683 0.00000 0.00001 -0.00152 -0.00151 0.69531 D408 2.81057 -0.00001 0.00001 -0.00152 -0.00151 2.80906 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007016 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-2.511074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 05:57:24 2016, MaxMem= 2147483648 cpu: 63.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.68D-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 15 0 -0.512411 0.138411 1.699623 2 15 0 3.397667 0.737901 1.254031 3 14 0 1.678564 -0.751602 1.114776 4 6 0 -1.195105 1.687339 2.483315 5 6 0 -2.513735 1.673206 3.012980 6 6 0 -3.043617 2.862317 3.535148 7 1 0 -4.060484 2.843691 3.928170 8 6 0 -2.330171 4.060707 3.553293 9 6 0 -1.034149 4.051928 3.030928 10 1 0 -0.449301 4.972045 3.030681 11 6 0 -0.455864 2.896302 2.496649 12 6 0 -3.409360 0.455459 3.040262 13 1 0 -3.131140 -0.227865 3.851946 14 1 0 -4.451123 0.760235 3.184363 15 1 0 -3.360418 -0.110484 2.106133 16 6 0 -2.949492 5.332939 4.083627 17 1 0 -3.373482 5.931675 3.263061 18 1 0 -3.760985 5.115072 4.789437 19 1 0 -2.201586 5.956037 4.591300 20 6 0 0.942672 2.982562 1.953362 21 1 0 0.990958 2.568334 0.944011 22 1 0 1.294201 4.019471 1.919133 23 1 0 1.640755 2.404740 2.573666 24 6 0 -0.871442 -1.177440 2.977797 25 6 0 -1.697265 -2.298871 2.753594 26 6 0 -1.827697 -3.263840 3.764915 27 1 0 -2.465334 -4.128809 3.577292 28 6 0 -1.172137 -3.153094 4.988869 29 6 0 -0.356127 -2.033056 5.194102 30 1 0 0.173896 -1.924910 6.141261 31 6 0 -0.184226 -1.047036 4.219437 32 6 0 -2.486831 -2.527658 1.489507 33 1 0 -2.129445 -1.924542 0.654206 34 1 0 -2.437126 -3.581934 1.192024 35 1 0 -3.544176 -2.275779 1.642159 36 6 0 -1.316655 -4.208996 6.060663 37 1 0 -0.355159 -4.706918 6.253570 38 1 0 -1.647112 -3.764780 7.010255 39 1 0 -2.044488 -4.975110 5.766465 40 6 0 0.737279 0.111927 4.534577 41 1 0 0.193749 1.065152 4.555712 42 1 0 1.214083 -0.037516 5.510534 43 1 0 1.534257 0.213051 3.782540 44 6 0 3.932579 2.413105 0.635857 45 6 0 3.317926 3.162230 -0.390148 46 6 0 3.777344 4.456806 -0.675786 47 1 0 3.288725 5.019113 -1.473466 48 6 0 4.846260 5.033950 0.007445 49 6 0 5.466715 4.271908 1.005099 50 1 0 6.313517 4.693591 1.548723 51 6 0 5.031283 2.986570 1.341139 52 6 0 2.213013 2.626997 -1.262846 53 1 0 1.356736 3.315032 -1.273388 54 1 0 2.564955 2.519435 -2.297749 55 1 0 1.854930 1.649639 -0.933228 56 6 0 5.313668 6.438378 -0.299848 57 1 0 4.955675 7.148177 0.461537 58 1 0 6.410516 6.498372 -0.309530 59 1 0 4.938803 6.776712 -1.274138 60 6 0 5.765757 2.253885 2.445304 61 1 0 6.237985 1.334154 2.074500 62 1 0 6.544002 2.895409 2.876833 63 1 0 5.074334 1.950449 3.244103 64 6 0 4.755601 -0.430852 0.749928 65 6 0 5.183726 -1.405932 1.694587 66 6 0 6.169770 -2.331932 1.330413 67 1 0 6.481721 -3.077219 2.063271 68 6 0 6.773721 -2.319744 0.070771 69 6 0 6.377385 -1.328006 -0.829670 70 1 0 6.846789 -1.284763 -1.813545 71 6 0 5.384446 -0.388452 -0.524088 72 6 0 4.628210 -1.482948 3.101923 73 1 0 3.588511 -1.837682 3.103588 74 1 0 5.231560 -2.167043 3.712531 75 1 0 4.620270 -0.491012 3.572987 76 6 0 7.805724 -3.355777 -0.312299 77 1 0 8.361191 -3.707420 0.566965 78 1 0 7.328186 -4.234971 -0.772463 79 1 0 8.523063 -2.952910 -1.039258 80 6 0 5.036893 0.628758 -1.584698 81 1 0 5.408642 1.625694 -1.317839 82 1 0 5.475508 0.336766 -2.544600 83 1 0 3.954187 0.708416 -1.718711 84 1 0 -5.164160 6.362034 -3.403698 85 6 0 -5.279552 5.475803 -4.040999 86 6 0 -4.715843 4.244211 -3.370004 87 1 0 -4.760689 5.680034 -4.990319 88 1 0 -6.345662 5.349175 -4.271925 89 6 0 -3.736910 4.340645 -2.381346 90 6 0 -5.145613 2.964242 -3.728669 91 6 0 -3.180089 3.218216 -1.748507 92 1 0 -3.401354 5.330093 -2.067592 93 1 0 -5.917633 2.854959 -4.491518 94 6 0 -4.612630 1.809176 -3.147201 95 6 0 -3.609393 1.919304 -2.136171 96 6 0 -2.170291 3.503735 -0.659645 97 6 0 -5.151199 0.475692 -3.626051 98 15 0 -2.982456 0.280270 -1.528834 99 1 0 -1.140267 3.336156 -1.002914 100 1 0 -2.251481 4.548464 -0.333356 101 1 0 -2.306287 2.869571 0.222309 102 1 0 -5.703369 -0.046057 -2.833311 103 1 0 -5.825063 0.621108 -4.479452 104 1 0 -4.333939 -0.193801 -3.930581 105 14 0 -0.939792 0.516211 -0.513535 106 6 0 -4.394122 -0.465195 -0.585075 107 15 0 0.501995 -1.211732 -1.052076 108 6 0 -4.663051 -1.846792 -0.800800 109 6 0 -5.257871 0.272266 0.266942 110 6 0 1.654406 -0.873150 -2.466548 111 6 0 -0.081493 -2.967782 -1.388917 112 6 0 -5.746006 -2.451264 -0.156172 113 6 0 -3.801408 -2.704632 -1.695262 114 6 0 -6.332376 -0.382566 0.887382 115 6 0 -5.078026 1.741271 0.560495 116 6 0 2.801267 -1.714553 -2.560118 117 6 0 1.458342 0.138553 -3.445394 118 6 0 0.047563 -4.027758 -0.449919 119 6 0 -0.681321 -3.246878 -2.651650 120 1 0 -5.930464 -3.512040 -0.331681 121 6 0 -6.593775 -1.740104 0.699376 122 1 0 -2.795724 -2.831560 -1.280870 123 1 0 -4.239529 -3.703080 -1.815450 124 1 0 -3.675416 -2.248878 -2.685269 125 1 0 -6.980952 0.195258 1.547145 126 1 0 -5.386124 2.363900 -0.288383 127 1 0 -5.672761 2.029911 1.435561 128 1 0 -4.031656 1.979241 0.767860 129 6 0 3.700772 -1.531725 -3.614378 130 6 0 3.122206 -2.811368 -1.568879 131 6 0 2.418231 0.295964 -4.456725 132 6 0 0.258342 1.057385 -3.508645 133 6 0 -0.444939 -5.299820 -0.779481 134 6 0 0.728942 -3.902495 0.890708 135 6 0 -1.118176 -4.545790 -2.936725 136 6 0 -0.940678 -2.199458 -3.707675 137 6 0 -7.744707 -2.426975 1.398130 138 1 0 4.572653 -2.183292 -3.668425 139 6 0 3.541272 -0.523502 -4.565304 140 1 0 2.404006 -3.637611 -1.637178 141 1 0 4.129182 -3.200773 -1.751051 142 1 0 3.105675 -2.438881 -0.537164 143 1 0 2.262299 1.080042 -5.198215 144 1 0 0.279480 1.812896 -2.715691 145 1 0 0.237952 1.581672 -4.472183 146 1 0 -0.686363 0.515427 -3.405065 147 1 0 -0.346546 -6.097188 -0.042579 148 6 0 -1.026460 -5.587109 -2.013517 149 1 0 0.292584 -3.121229 1.517427 150 1 0 0.653791 -4.846826 1.443555 151 1 0 1.791101 -3.656473 0.775414 152 1 0 -1.573556 -4.734704 -3.909200 153 1 0 -0.013418 -1.833878 -4.162024 154 1 0 -1.572455 -2.614528 -4.501975 155 1 0 -1.471352 -1.344357 -3.271640 156 1 0 -8.369652 -2.978748 0.681724 157 1 0 -7.379579 -3.155757 2.137157 158 1 0 -8.379757 -1.702547 1.923089 159 6 0 4.574714 -0.301762 -5.643707 160 6 0 -1.564907 -6.962478 -2.330531 161 1 0 5.408052 0.307256 -5.259989 162 1 0 4.997460 -1.253615 -5.990924 163 1 0 4.146718 0.226922 -6.504717 164 1 0 -2.657259 -6.993473 -2.198996 165 1 0 -1.353940 -7.240485 -3.371677 166 1 0 -1.127538 -7.722083 -1.670540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304706 0.0219815 0.0205953 Leave Link 202 at Thu May 12 05:57:24 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.3193022393 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= 166 NActive= 166 NUniq= 166 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= -0.4561740408 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.8631281984 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 05:57:24 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2852582176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1863 1869 1874 1894 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 06:14:06 2016, MaxMem= 2147483648 cpu: 7980.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 06:14:07 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000049 0.000052 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 May 12 06:14:33 2016, MaxMem= 2147483648 cpu: 205.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801148417 DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801148417 IErMin= 1 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 5.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.91D-04 OVMax= 4.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 E= -4739.89802079308 Delta-E= -0.000009308915 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802079308 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 5.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02 0.997D+00 Coeff: 0.295D-02 0.997D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=6.14D-05 DE=-9.31D-06 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 9.84D-01 E= -4739.89802058759 Delta-E= 0.000000205499 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802079308 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.716D+00 0.287D+00 Coeff: -0.256D-02 0.716D+00 0.287D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=4.56D-05 DE= 2.05D-07 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 9.94D-01 3.23D-01 E= -4739.89802081754 Delta-E= -0.000000229957 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802081754 IErMin= 2 ErrMin= 2.15D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.418D+00 0.216D+00 0.368D+00 Coeff: -0.202D-02 0.418D+00 0.216D+00 0.368D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=1.61D-05 DE=-2.30D-07 OVMax= 3.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 9.95D-01 3.54D-01 4.09D-01 E= -4739.89802083672 Delta-E= -0.000000019179 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802083672 IErMin= 5 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.207D+00 0.118D+00 0.268D+00 0.408D+00 Coeff: -0.106D-02 0.207D+00 0.118D+00 0.268D+00 0.408D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=4.72D-06 DE=-1.92D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 9.95D-01 3.46D-01 4.82D-01 5.08D-01 E= -4739.89802083567 Delta-E= 0.000000001051 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.89802083672 IErMin= 6 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-03 0.789D-01 0.491D-01 0.136D+00 0.319D+00 0.417D+00 Coeff: -0.430D-03 0.789D-01 0.491D-01 0.136D+00 0.319D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.86D-06 DE= 1.05D-09 OVMax= 5.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.43D-09 CP: 1.00D+00 9.95D-01 3.54D-01 4.67D-01 5.79D-01 CP: 4.92D-01 E= -4739.89802083693 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802083693 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.161D-01 0.125D-01 0.471D-01 0.157D+00 0.320D+00 Coeff-Com: 0.447D+00 Coeff: -0.107D-03 0.161D-01 0.125D-01 0.471D-01 0.157D+00 0.320D+00 Coeff: 0.447D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=6.99D-07 DE=-1.26D-09 OVMax= 2.45D-06 SCF Done: E(RB97D) = -4739.89802084 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0031 KE= 4.725049023337D+03 PE=-4.486251175637D+04 EE= 1.852670158399D+04 Leave Link 502 at Thu May 12 06:23:58 2016, MaxMem= 2147483648 cpu: 4475.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 06:24:02 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 06:24:02 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 06:26:49 2016, MaxMem= 2147483648 cpu: 1329.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58055492D-01-4.25044169D-01-1.14114517D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000055471 0.000010561 0.000011975 2 15 0.000001254 -0.000009821 -0.000023922 3 14 -0.000015207 0.000003202 -0.000030651 4 6 0.000034147 -0.000016044 0.000006708 5 6 -0.000005364 0.000021038 -0.000010292 6 6 -0.000007571 0.000009180 -0.000009876 7 1 0.000011842 -0.000001696 -0.000001117 8 6 0.000006978 -0.000011461 -0.000017600 9 6 -0.000000795 -0.000015453 0.000020629 10 1 0.000000600 -0.000001395 0.000000155 11 6 -0.000010887 0.000025277 -0.000019974 12 6 0.000007797 0.000002223 0.000034590 13 1 -0.000000478 -0.000001946 -0.000006457 14 1 -0.000014173 0.000008032 0.000005812 15 1 0.000007408 -0.000001981 -0.000017788 16 6 0.000010332 -0.000005317 -0.000010069 17 1 0.000001687 0.000006196 -0.000005559 18 1 -0.000002553 -0.000002453 0.000003409 19 1 0.000007611 0.000003794 0.000003948 20 6 -0.000026158 0.000003762 0.000014943 21 1 0.000003219 -0.000005282 -0.000013122 22 1 0.000000189 0.000003160 0.000001391 23 1 0.000016412 -0.000013932 0.000001723 24 6 -0.000014553 0.000038852 -0.000045873 25 6 -0.000010430 -0.000035976 0.000008348 26 6 0.000006900 0.000012806 0.000019885 27 1 0.000000287 0.000005702 0.000002030 28 6 -0.000003726 0.000004091 -0.000034015 29 6 0.000014893 0.000009363 -0.000008680 30 1 -0.000005104 0.000001153 -0.000006528 31 6 -0.000004134 -0.000021346 0.000040373 32 6 -0.000006723 0.000002427 0.000030882 33 1 0.000003527 0.000011886 -0.000004307 34 1 0.000002133 -0.000004306 0.000006258 35 1 -0.000003244 0.000002795 -0.000005845 36 6 -0.000002446 0.000008627 -0.000008761 37 1 0.000005322 0.000003417 0.000002404 38 1 -0.000008544 0.000004359 0.000008073 39 1 -0.000005537 -0.000003686 -0.000003215 40 6 -0.000017284 0.000007562 -0.000001364 41 1 0.000004676 -0.000002043 0.000006094 42 1 0.000003130 -0.000001549 0.000012238 43 1 0.000018509 0.000000452 -0.000007617 44 6 0.000000225 -0.000033786 0.000012731 45 6 0.000017243 0.000023866 -0.000010854 46 6 0.000001796 -0.000002932 0.000004037 47 1 0.000003928 -0.000002950 0.000003417 48 6 -0.000014275 -0.000024069 0.000002161 49 6 -0.000001332 -0.000015488 0.000005389 50 1 -0.000002479 -0.000001809 -0.000003761 51 6 0.000023390 0.000021786 -0.000007836 52 6 0.000014998 0.000003439 0.000014494 53 1 -0.000004899 0.000009122 -0.000001424 54 1 0.000006644 -0.000000641 -0.000003819 55 1 -0.000004033 -0.000007165 0.000002708 56 6 -0.000001694 -0.000016083 0.000004768 57 1 0.000001329 0.000002711 0.000004487 58 1 0.000011073 -0.000003434 -0.000001432 59 1 -0.000001603 -0.000000988 -0.000007817 60 6 -0.000008958 0.000012001 -0.000010382 61 1 0.000001763 -0.000004808 -0.000003813 62 1 0.000005491 0.000007027 -0.000000432 63 1 -0.000005721 -0.000004803 0.000005651 64 6 0.000004913 0.000030050 0.000006466 65 6 0.000002552 -0.000023893 -0.000011215 66 6 0.000004692 0.000011576 -0.000005335 67 1 -0.000001515 -0.000000286 -0.000000973 68 6 -0.000017282 -0.000000304 0.000017076 69 6 -0.000012200 -0.000013655 -0.000008789 70 1 -0.000001506 -0.000002374 0.000007153 71 6 0.000024558 0.000002573 0.000009165 72 6 0.000010322 -0.000009718 -0.000013889 73 1 -0.000005865 0.000000956 -0.000002070 74 1 0.000009964 -0.000006505 0.000002741 75 1 -0.000001241 0.000009398 -0.000000950 76 6 -0.000014907 0.000003618 0.000009837 77 1 0.000001006 -0.000005709 0.000007819 78 1 -0.000003420 -0.000006751 -0.000005362 79 1 0.000004352 0.000001807 -0.000006491 80 6 -0.000018962 -0.000007293 0.000017008 81 1 0.000005985 0.000003456 0.000008172 82 1 0.000012825 -0.000005970 -0.000007312 83 1 -0.000004946 0.000004149 0.000004516 84 1 0.000005206 0.000007101 0.000004798 85 6 0.000010084 -0.000008547 0.000002854 86 6 0.000004603 -0.000019206 0.000006029 87 1 0.000004491 0.000001458 -0.000005772 88 1 -0.000006312 -0.000000880 -0.000001545 89 6 0.000006270 -0.000000293 0.000002588 90 6 0.000000067 0.000004298 0.000001313 91 6 -0.000026703 0.000004349 -0.000011707 92 1 0.000002319 -0.000003895 -0.000001945 93 1 0.000004593 0.000001598 0.000001996 94 6 -0.000008204 0.000012627 0.000009439 95 6 -0.000017757 -0.000008663 0.000013706 96 6 0.000005553 -0.000015090 -0.000001401 97 6 0.000015491 0.000018797 -0.000019843 98 15 0.000020622 0.000017117 -0.000009389 99 1 0.000021442 -0.000001801 -0.000000559 100 1 0.000000036 0.000005075 0.000000289 101 1 0.000002173 -0.000021913 -0.000001197 102 1 -0.000005960 0.000002476 0.000013232 103 1 -0.000001540 0.000007280 -0.000010172 104 1 -0.000003613 -0.000002601 -0.000001893 105 14 0.000050208 0.000011894 -0.000002491 106 6 -0.000009946 0.000016950 -0.000008103 107 15 -0.000038963 -0.000011827 -0.000020649 108 6 -0.000029936 -0.000006789 0.000029480 109 6 -0.000002782 -0.000018161 0.000000754 110 6 0.000001000 -0.000012832 0.000043957 111 6 0.000030001 0.000029239 0.000031963 112 6 -0.000000788 0.000004144 -0.000003005 113 6 -0.000011506 -0.000004399 0.000001029 114 6 -0.000004302 -0.000000743 0.000000531 115 6 0.000023976 0.000002221 -0.000009088 116 6 0.000026198 -0.000000580 -0.000019599 117 6 0.000003234 -0.000005733 0.000017955 118 6 -0.000032172 -0.000020455 -0.000004700 119 6 -0.000006290 -0.000015648 -0.000007496 120 1 0.000001903 0.000005165 0.000001371 121 6 0.000016237 0.000010608 -0.000009484 122 1 0.000012095 0.000002856 0.000009470 123 1 -0.000008119 -0.000003831 0.000003070 124 1 -0.000008206 0.000004798 0.000002580 125 1 0.000003195 -0.000001294 -0.000006227 126 1 -0.000006439 0.000008645 -0.000016067 127 1 -0.000001274 0.000003422 0.000007204 128 1 0.000000710 0.000000007 0.000007258 129 6 -0.000004902 -0.000000213 0.000000517 130 6 -0.000000218 -0.000010147 -0.000016854 131 6 0.000017804 -0.000006195 -0.000022961 132 6 -0.000001895 -0.000003808 -0.000011786 133 6 0.000000606 0.000001012 -0.000013889 134 6 -0.000003233 -0.000001990 -0.000006030 135 6 -0.000018470 -0.000001165 0.000001619 136 6 0.000014000 -0.000017337 -0.000006292 137 6 0.000012511 0.000004751 -0.000005923 138 1 -0.000010657 0.000000068 0.000000312 139 6 -0.000015725 -0.000001035 0.000010775 140 1 -0.000006444 -0.000001165 0.000003229 141 1 0.000003887 -0.000000685 -0.000003153 142 1 0.000002065 0.000003728 0.000002206 143 1 0.000000759 -0.000008382 0.000005943 144 1 0.000005703 0.000013454 0.000018007 145 1 -0.000000133 -0.000005112 -0.000010125 146 1 -0.000003668 -0.000001447 0.000007735 147 1 0.000000076 0.000003749 -0.000004007 148 6 0.000008863 0.000022341 0.000010009 149 1 0.000002645 -0.000003328 -0.000010558 150 1 -0.000005408 -0.000009435 -0.000000367 151 1 0.000012400 0.000004952 0.000001217 152 1 0.000006182 0.000002622 0.000007326 153 1 -0.000003218 -0.000000551 0.000007232 154 1 -0.000004710 -0.000008338 -0.000008744 155 1 -0.000013236 0.000021080 0.000000882 156 1 -0.000006283 0.000001409 -0.000005942 157 1 0.000000565 -0.000003459 0.000002869 158 1 -0.000002848 0.000011045 0.000003286 159 6 -0.000010053 -0.000004379 0.000015082 160 6 -0.000000560 0.000010603 0.000003682 161 1 0.000001616 0.000002428 0.000004663 162 1 0.000004229 -0.000011331 -0.000001054 163 1 -0.000003015 0.000002353 -0.000007763 164 1 -0.000009477 -0.000001537 0.000005502 165 1 -0.000003377 0.000001768 -0.000007307 166 1 0.000002038 -0.000003625 0.000005052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055471 RMS 0.000011857 Leave Link 716 at Thu May 12 06:26:49 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000146539 RMS 0.000014217 Search for a local minimum. Step number 34 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14217D-04 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.63D-07 DEPred=-2.51D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.41D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00037 0.00314 0.00460 0.00529 0.00534 Eigenvalues --- 0.00538 0.00547 0.00558 0.00571 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00580 0.00585 Eigenvalues --- 0.00588 0.00593 0.00596 0.00598 0.00606 Eigenvalues --- 0.00608 0.00618 0.00631 0.00669 0.00768 Eigenvalues --- 0.00858 0.01008 0.01095 0.01154 0.01166 Eigenvalues --- 0.01182 0.01197 0.01203 0.01234 0.01249 Eigenvalues --- 0.01255 0.01265 0.01275 0.01287 0.01298 Eigenvalues --- 0.01316 0.01327 0.01336 0.01363 0.01370 Eigenvalues --- 0.01388 0.01406 0.01411 0.01444 0.01455 Eigenvalues --- 0.01464 0.01465 0.01468 0.01474 0.01478 Eigenvalues --- 0.01487 0.01511 0.01565 0.01654 0.01685 Eigenvalues --- 0.01715 0.01758 0.01778 0.01808 0.01828 Eigenvalues --- 0.01884 0.01901 0.01902 0.01911 0.01937 Eigenvalues --- 0.01945 0.01964 0.01993 0.02012 0.02028 Eigenvalues --- 0.02029 0.02030 0.02030 0.02032 0.02032 Eigenvalues --- 0.02034 0.02034 0.02035 0.02036 0.02039 Eigenvalues --- 0.02041 0.02048 0.02049 0.02052 0.02053 Eigenvalues --- 0.02056 0.02060 0.02062 0.02063 0.02065 Eigenvalues --- 0.02074 0.02076 0.02132 0.02502 0.02936 Eigenvalues --- 0.03237 0.03462 0.03819 0.04047 0.04184 Eigenvalues --- 0.04988 0.05471 0.05824 0.06500 0.06543 Eigenvalues --- 0.06887 0.06926 0.06953 0.06970 0.06979 Eigenvalues --- 0.07022 0.07040 0.07047 0.07051 0.07052 Eigenvalues --- 0.07063 0.07063 0.07065 0.07066 0.07067 Eigenvalues --- 0.07067 0.07073 0.07084 0.07086 0.07089 Eigenvalues --- 0.07092 0.07106 0.07119 0.07126 0.07130 Eigenvalues --- 0.07134 0.07135 0.07140 0.07148 0.07148 Eigenvalues --- 0.07149 0.07153 0.07157 0.07163 0.07169 Eigenvalues --- 0.07180 0.07184 0.07185 0.07195 0.07201 Eigenvalues --- 0.07215 0.07219 0.07244 0.07253 0.07286 Eigenvalues --- 0.07367 0.07401 0.07422 0.07691 0.08252 Eigenvalues --- 0.08410 0.09724 0.10111 0.10792 0.11500 Eigenvalues --- 0.11920 0.12323 0.13369 0.14545 0.15310 Eigenvalues --- 0.15637 0.15703 0.15823 0.15916 0.15947 Eigenvalues --- 0.15975 0.15981 0.15987 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 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 0.16004 0.16006 0.16008 0.16009 Eigenvalues --- 0.16017 0.16024 0.16028 0.16036 0.16043 Eigenvalues --- 0.16056 0.16128 0.16195 0.16238 0.16283 Eigenvalues --- 0.16439 0.16580 0.16807 0.17248 0.18246 Eigenvalues --- 0.19222 0.20804 0.21060 0.21181 0.21326 Eigenvalues --- 0.21464 0.21620 0.21841 0.22136 0.22932 Eigenvalues --- 0.23321 0.23406 0.23430 0.23444 0.23456 Eigenvalues --- 0.23464 0.23467 0.23471 0.23477 0.23479 Eigenvalues --- 0.23484 0.23490 0.23496 0.23502 0.23512 Eigenvalues --- 0.23565 0.23856 0.23910 0.24394 0.24703 Eigenvalues --- 0.24755 0.24854 0.24910 0.24956 0.24968 Eigenvalues --- 0.24972 0.24978 0.24983 0.24985 0.24988 Eigenvalues --- 0.24989 0.24990 0.24993 0.24994 0.24994 Eigenvalues --- 0.24996 0.24997 0.24997 0.24998 0.24999 Eigenvalues --- 0.25009 0.25061 0.25236 0.25467 0.26111 Eigenvalues --- 0.26264 0.27748 0.28692 0.29486 0.30084 Eigenvalues --- 0.30230 0.30506 0.30547 0.30589 0.30623 Eigenvalues --- 0.30765 0.30798 0.30849 0.30911 0.30929 Eigenvalues --- 0.30933 0.30941 0.30943 0.30972 0.30997 Eigenvalues --- 0.31020 0.31059 0.31089 0.31111 0.31247 Eigenvalues --- 0.31392 0.31593 0.31962 0.32211 0.33077 Eigenvalues --- 0.33210 0.33286 0.33299 0.33314 0.33335 Eigenvalues --- 0.33341 0.33356 0.33390 0.33411 0.33438 Eigenvalues --- 0.33481 0.33508 0.33510 0.33519 0.33570 Eigenvalues --- 0.33573 0.33580 0.33582 0.33589 0.33597 Eigenvalues --- 0.33610 0.33621 0.33623 0.33630 0.33641 Eigenvalues --- 0.33653 0.33653 0.33655 0.33657 0.33676 Eigenvalues --- 0.33679 0.33685 0.33696 0.33708 0.33711 Eigenvalues --- 0.33713 0.33722 0.33725 0.33733 0.33737 Eigenvalues --- 0.33740 0.33744 0.33744 0.33750 0.33756 Eigenvalues --- 0.33759 0.33768 0.33769 0.33775 0.33784 Eigenvalues --- 0.33792 0.33802 0.33811 0.33819 0.33821 Eigenvalues --- 0.33837 0.33891 0.33920 0.33936 0.33954 Eigenvalues --- 0.33967 0.34011 0.34017 0.34042 0.34184 Eigenvalues --- 0.34239 0.34338 0.34387 0.34410 0.34446 Eigenvalues --- 0.34454 0.34463 0.34469 0.34473 0.34473 Eigenvalues --- 0.34475 0.34479 0.34496 0.34523 0.34531 Eigenvalues --- 0.34536 0.34542 0.34573 0.34594 0.34614 Eigenvalues --- 0.34748 0.35648 0.36276 0.37538 0.38032 Eigenvalues --- 0.38450 0.38552 0.39048 0.39219 0.39440 Eigenvalues --- 0.39572 0.39671 0.39749 0.39996 0.40317 Eigenvalues --- 0.40572 0.41183 0.41429 0.42160 0.42325 Eigenvalues --- 0.42390 0.42406 0.42614 0.42646 0.43017 Eigenvalues --- 0.43314 0.43791 0.44038 0.44121 0.44166 Eigenvalues --- 0.44220 0.44308 0.44462 0.44525 0.44588 Eigenvalues --- 0.44600 0.44647 0.44663 0.44685 0.44707 Eigenvalues --- 0.45012 0.45130 0.45234 0.45268 0.45287 Eigenvalues --- 0.45327 0.45436 0.45457 0.45494 0.45989 Eigenvalues --- 0.46405 0.50559 0.50882 0.56205 0.64224 Eigenvalues --- 0.74500 0.81567 0.88678 0.95889 1.03308 Eigenvalues --- 1.10543 1.22519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.24456054D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.53D-06 SmlDif= 1.00D-05 RMS Error= 0.2114744404D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.75576 0.24480 -0.02615 0.08186 -0.05627 Iteration 1 RMS(Cart)= 0.00083686 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.98D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60354 0.00002 0.00001 0.00006 0.00007 4.60362 R2 3.52495 -0.00002 0.00000 -0.00004 -0.00004 3.52491 R3 3.53237 -0.00001 0.00002 -0.00010 -0.00008 3.53229 R4 4.31895 -0.00003 0.00001 -0.00002 -0.00001 4.31894 R5 4.30647 0.00003 0.00001 0.00007 0.00007 4.30655 R6 3.52249 0.00000 0.00002 -0.00009 -0.00006 3.52243 R7 3.51717 -0.00002 -0.00001 0.00002 0.00001 3.51718 R8 4.73989 0.00001 0.00009 -0.00017 -0.00008 4.73981 R9 2.68549 0.00000 0.00000 -0.00003 -0.00003 2.68547 R10 2.67798 -0.00001 0.00000 0.00000 0.00000 2.67798 R11 2.65062 -0.00001 0.00000 0.00000 0.00000 2.65062 R12 2.85705 0.00000 -0.00001 0.00002 0.00001 2.85706 R13 2.06044 -0.00001 -0.00001 0.00001 0.00000 2.06044 R14 2.63579 -0.00001 0.00000 -0.00001 -0.00001 2.63579 R15 2.64063 -0.00002 -0.00002 0.00003 0.00001 2.64064 R16 2.85554 -0.00001 0.00000 -0.00001 -0.00001 2.85553 R17 2.06029 0.00000 -0.00001 0.00001 0.00001 2.06029 R18 2.64247 -0.00002 0.00000 -0.00002 -0.00002 2.64245 R19 2.83994 -0.00001 0.00001 -0.00004 -0.00003 2.83991 R20 2.07282 0.00000 -0.00001 0.00003 0.00002 2.07284 R21 2.06916 0.00002 0.00000 0.00002 0.00002 2.06918 R22 2.06602 0.00002 0.00000 0.00001 0.00001 2.06603 R23 2.08006 0.00001 0.00000 0.00001 0.00001 2.08006 R24 2.07367 0.00001 0.00000 0.00001 0.00001 2.07368 R25 2.07470 0.00001 0.00000 0.00002 0.00001 2.07471 R26 2.06379 0.00001 -0.00001 0.00003 0.00003 2.06382 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07524 0.00002 0.00000 0.00001 0.00001 2.07525 R29 2.66569 0.00002 0.00001 0.00000 0.00000 2.66569 R30 2.69307 0.00004 -0.00002 0.00007 0.00005 2.69312 R31 2.65299 -0.00002 -0.00001 0.00001 0.00000 2.65299 R32 2.84946 -0.00002 0.00000 -0.00003 -0.00003 2.84943 R33 2.06141 0.00000 -0.00001 0.00001 0.00000 2.06141 R34 2.63214 -0.00004 -0.00001 -0.00001 -0.00002 2.63212 R35 2.64729 -0.00001 -0.00001 0.00001 0.00000 2.64729 R36 2.85627 -0.00001 0.00000 0.00000 -0.00001 2.85627 R37 2.06121 -0.00001 -0.00001 0.00001 0.00000 2.06122 R38 2.64005 -0.00003 0.00000 -0.00003 -0.00003 2.64002 R39 2.86072 0.00001 0.00001 -0.00001 -0.00001 2.86072 R40 2.06076 0.00001 0.00000 0.00000 0.00000 2.06076 R41 2.07222 0.00000 0.00000 0.00001 0.00001 2.07222 R42 2.07416 0.00000 -0.00001 0.00003 0.00002 2.07418 R43 2.07837 0.00001 0.00000 0.00000 0.00000 2.07837 R44 2.07720 0.00001 -0.00001 0.00003 0.00002 2.07722 R45 2.07287 0.00001 0.00000 0.00001 0.00001 2.07288 R46 2.07398 0.00000 -0.00001 0.00002 0.00001 2.07399 R47 2.07196 0.00001 0.00000 0.00002 0.00002 2.07197 R48 2.07952 0.00002 -0.00001 0.00003 0.00003 2.07955 R49 2.66691 0.00000 0.00000 0.00000 0.00000 2.66691 R50 2.69472 0.00001 0.00000 0.00001 0.00001 2.69473 R51 2.65140 -0.00003 -0.00001 0.00000 -0.00001 2.65139 R52 2.84648 -0.00002 0.00000 0.00000 0.00000 2.84647 R53 2.06251 0.00000 -0.00001 0.00001 0.00000 2.06252 R54 2.63377 -0.00003 -0.00001 0.00000 -0.00001 2.63376 R55 2.64628 -0.00002 -0.00001 0.00001 0.00000 2.64628 R56 2.85675 -0.00001 0.00000 -0.00001 -0.00001 2.85674 R57 2.06181 0.00000 -0.00001 0.00001 0.00000 2.06181 R58 2.64198 -0.00003 -0.00001 -0.00001 -0.00001 2.64197 R59 2.86308 -0.00002 0.00000 -0.00003 -0.00002 2.86306 R60 2.07587 0.00001 0.00000 0.00002 0.00001 2.07589 R61 2.07565 0.00001 0.00000 0.00002 0.00001 2.07566 R62 2.06327 0.00001 -0.00001 0.00003 0.00002 2.06329 R63 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 R64 2.07592 0.00001 0.00000 0.00002 0.00001 2.07593 R65 2.07374 0.00001 0.00000 0.00001 0.00001 2.07375 R66 2.07561 0.00000 0.00000 0.00001 0.00001 2.07561 R67 2.07305 0.00001 0.00000 0.00001 0.00001 2.07306 R68 2.07717 0.00001 -0.00001 0.00002 0.00002 2.07719 R69 2.69009 0.00000 0.00000 0.00000 0.00000 2.69009 R70 2.68605 -0.00003 0.00000 -0.00001 -0.00001 2.68603 R71 2.64722 -0.00002 -0.00001 0.00000 -0.00001 2.64722 R72 2.86287 -0.00002 0.00000 -0.00003 -0.00003 2.86285 R73 2.06132 0.00000 -0.00001 0.00001 0.00001 2.06132 R74 2.63994 -0.00003 -0.00001 0.00000 -0.00001 2.63994 R75 2.63982 -0.00001 -0.00001 0.00001 0.00000 2.63982 R76 2.85664 -0.00001 0.00000 0.00000 -0.00001 2.85663 R77 2.06164 -0.00001 -0.00001 0.00001 0.00000 2.06164 R78 2.64701 -0.00001 0.00000 0.00000 -0.00001 2.64700 R79 2.85368 -0.00001 0.00000 -0.00003 -0.00003 2.85365 R80 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R81 2.07428 0.00001 0.00000 0.00002 0.00001 2.07429 R82 2.07518 0.00001 -0.00001 0.00003 0.00002 2.07520 R83 2.07466 0.00001 0.00000 0.00001 0.00001 2.07467 R84 2.08108 0.00001 0.00000 0.00001 0.00001 2.08109 R85 2.07470 0.00001 0.00000 0.00002 0.00001 2.07471 R86 2.07293 0.00001 -0.00001 0.00003 0.00002 2.07295 R87 2.06928 0.00001 0.00000 0.00001 0.00001 2.06929 R88 2.06712 0.00001 0.00000 0.00001 0.00000 2.06712 R89 2.07429 0.00001 0.00000 0.00001 0.00001 2.07430 R90 2.85644 -0.00001 0.00000 0.00000 -0.00001 2.85643 R91 2.08053 0.00001 0.00000 0.00001 0.00001 2.08054 R92 2.07522 0.00001 0.00000 0.00001 0.00001 2.07523 R93 2.63551 -0.00001 0.00000 0.00000 0.00000 2.63551 R94 2.63999 -0.00001 -0.00001 0.00003 0.00001 2.64000 R95 2.65261 -0.00003 0.00000 -0.00001 -0.00002 2.65260 R96 2.06149 0.00000 -0.00001 0.00002 0.00001 2.06150 R97 2.06136 0.00000 -0.00001 0.00001 0.00001 2.06136 R98 2.64316 -0.00001 0.00000 -0.00002 -0.00001 2.64314 R99 2.68697 -0.00005 -0.00001 -0.00003 -0.00004 2.68693 R100 2.85770 0.00001 0.00001 -0.00001 0.00000 2.85770 R101 2.69959 0.00000 0.00000 0.00000 0.00000 2.69959 R102 2.86438 -0.00001 0.00000 -0.00002 -0.00002 2.86436 R103 3.50917 -0.00004 0.00000 -0.00008 -0.00007 3.50909 R104 2.07600 0.00002 -0.00001 0.00005 0.00004 2.07604 R105 2.07398 0.00000 -0.00001 0.00001 0.00001 2.07399 R106 2.06880 0.00001 0.00001 -0.00003 -0.00001 2.06879 R107 2.07487 0.00001 -0.00001 0.00003 0.00003 2.07490 R108 2.07313 0.00001 0.00000 0.00002 0.00001 2.07315 R109 2.07773 0.00000 0.00000 0.00001 0.00000 2.07773 R110 4.33361 0.00001 0.00008 -0.00020 -0.00012 4.33348 R111 3.50451 0.00001 0.00002 -0.00003 -0.00001 3.50450 R112 4.37281 -0.00001 -0.00007 0.00026 0.00018 4.37300 R113 2.69090 0.00001 0.00000 0.00001 0.00001 2.69091 R114 2.68304 -0.00002 -0.00002 0.00003 0.00001 2.68305 R115 3.50666 -0.00002 0.00001 -0.00006 -0.00004 3.50662 R116 3.55431 -0.00002 0.00002 -0.00008 -0.00007 3.55424 R117 2.64138 -0.00003 -0.00001 -0.00001 -0.00001 2.64137 R118 2.85241 -0.00001 0.00001 -0.00004 -0.00003 2.85238 R119 2.65122 -0.00001 0.00000 -0.00001 -0.00001 2.65121 R120 2.85123 0.00001 0.00001 -0.00002 -0.00001 2.85122 R121 2.69378 0.00002 0.00000 0.00001 0.00001 2.69378 R122 2.68589 -0.00001 0.00000 0.00001 0.00000 2.68589 R123 2.68708 0.00000 0.00001 -0.00001 -0.00001 2.68707 R124 2.69389 0.00002 0.00000 0.00000 0.00000 2.69389 R125 2.06151 0.00000 -0.00001 0.00001 0.00001 2.06152 R126 2.64320 -0.00002 -0.00001 0.00000 -0.00001 2.64319 R127 2.06943 0.00002 0.00000 0.00002 0.00002 2.06944 R128 2.07293 0.00001 0.00000 0.00001 0.00001 2.07294 R129 2.07328 0.00000 0.00000 -0.00001 -0.00001 2.07327 R130 2.63655 -0.00001 -0.00001 0.00001 0.00000 2.63655 R131 2.06129 -0.00001 -0.00001 0.00001 0.00000 2.06129 R132 2.07284 0.00002 -0.00001 0.00005 0.00004 2.07288 R133 2.07247 0.00001 0.00000 0.00001 0.00001 2.07248 R134 2.06536 0.00000 0.00000 -0.00001 -0.00001 2.06535 R135 2.64156 -0.00002 -0.00001 0.00000 -0.00001 2.64156 R136 2.85877 -0.00001 0.00001 -0.00004 -0.00003 2.85875 R137 2.65165 0.00000 0.00001 -0.00002 -0.00001 2.65164 R138 2.85858 0.00000 0.00001 -0.00003 -0.00001 2.85857 R139 2.65189 -0.00002 0.00000 -0.00003 -0.00002 2.65187 R140 2.85170 -0.00001 0.00001 -0.00003 -0.00002 2.85168 R141 2.64513 -0.00002 -0.00001 0.00000 0.00000 2.64513 R142 2.85314 0.00000 0.00000 0.00000 0.00000 2.85313 R143 2.85636 -0.00001 0.00000 0.00000 -0.00001 2.85635 R144 2.05940 -0.00001 -0.00001 0.00001 0.00000 2.05940 R145 2.63629 -0.00002 0.00000 -0.00001 -0.00001 2.63628 R146 2.07281 0.00000 -0.00001 0.00003 0.00001 2.07282 R147 2.06908 0.00000 -0.00001 0.00002 0.00001 2.06909 R148 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R149 2.63516 -0.00003 -0.00002 0.00002 0.00001 2.63516 R150 2.06050 -0.00001 -0.00001 0.00001 0.00000 2.06050 R151 2.07011 0.00002 -0.00001 0.00005 0.00004 2.07015 R152 2.07328 0.00001 -0.00001 0.00003 0.00002 2.07330 R153 2.06743 0.00000 0.00001 -0.00002 -0.00001 2.06742 R154 2.06015 -0.00001 -0.00001 0.00001 0.00001 2.06016 R155 2.63449 -0.00003 -0.00002 0.00003 0.00001 2.63450 R156 2.06453 -0.00001 -0.00001 0.00002 0.00001 2.06454 R157 2.07272 0.00001 0.00000 0.00002 0.00001 2.07273 R158 2.07182 0.00001 0.00000 0.00001 0.00001 2.07183 R159 2.63552 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1.56686 A4 1.79975 -0.00002 0.00001 -0.00005 -0.00003 1.79972 A5 1.77331 0.00002 -0.00002 -0.00003 -0.00005 1.77327 A6 2.40774 0.00001 0.00004 -0.00002 0.00002 2.40776 A7 2.47126 0.00002 0.00001 0.00000 0.00001 2.47126 A8 1.69450 0.00005 0.00006 -0.00007 -0.00001 1.69450 A9 1.83916 -0.00006 -0.00001 0.00009 0.00008 1.83924 A10 2.00975 -0.00004 -0.00001 -0.00008 -0.00009 2.00966 A11 1.42280 0.00001 -0.00001 0.00003 0.00003 1.42282 A12 2.12533 0.00004 0.00001 0.00004 0.00005 2.12538 A13 2.08052 0.00002 -0.00001 0.00000 -0.00001 2.08051 A14 2.11933 -0.00001 0.00002 -0.00003 -0.00001 2.11933 A15 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A16 2.07242 0.00000 0.00000 0.00001 0.00001 2.07243 A17 2.17051 0.00000 -0.00002 0.00002 0.00000 2.17051 A18 2.04016 0.00000 0.00002 -0.00003 0.00000 2.04016 A19 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A20 2.14123 -0.00001 0.00000 -0.00002 -0.00002 2.14121 A21 2.07948 0.00001 0.00000 0.00002 0.00002 2.07949 A22 2.05347 0.00001 0.00000 0.00001 0.00001 2.05347 A23 2.11566 0.00000 0.00000 0.00001 0.00001 2.11567 A24 2.11369 -0.00001 0.00000 -0.00002 -0.00001 2.11367 A25 2.08554 0.00000 0.00000 0.00000 0.00000 2.08554 A26 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A27 2.06637 0.00000 0.00000 0.00000 0.00000 2.06636 A28 2.08622 0.00000 0.00000 -0.00001 -0.00001 2.08621 A29 2.13059 -0.00001 0.00000 -0.00001 -0.00001 2.13058 A30 2.06638 0.00001 0.00000 0.00002 0.00002 2.06639 A31 1.94428 0.00001 0.00002 -0.00003 -0.00002 1.94427 A32 1.91962 0.00000 0.00002 -0.00004 -0.00002 1.91960 A33 1.95520 -0.00002 -0.00004 0.00006 0.00002 1.95522 A34 1.89372 0.00000 0.00001 -0.00002 -0.00001 1.89371 A35 1.87384 0.00000 -0.00001 0.00000 -0.00001 1.87383 A36 1.87457 0.00001 0.00000 0.00003 0.00003 1.87460 A37 1.93286 0.00000 0.00000 0.00001 0.00001 1.93287 A38 1.94085 0.00000 0.00001 -0.00003 -0.00003 1.94083 A39 1.94005 0.00000 0.00001 -0.00002 -0.00001 1.94004 A40 1.87825 0.00000 -0.00001 0.00004 0.00003 1.87828 A41 1.87382 0.00000 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-0.00009 -0.00007 0.01719 D331 -0.01179 0.00000 0.00001 -0.00003 -0.00002 -0.01180 D332 3.12338 0.00000 0.00000 0.00002 0.00002 3.12340 D333 3.13799 0.00000 -0.00004 0.00010 0.00007 3.13806 D334 -0.01002 0.00000 -0.00005 0.00016 0.00010 -0.00992 D335 3.13972 0.00000 0.00002 -0.00006 -0.00004 3.13968 D336 0.03462 0.00000 -0.00003 0.00011 0.00007 0.03470 D337 0.00427 0.00000 0.00002 0.00004 0.00006 0.00433 D338 -3.10082 0.00000 -0.00004 0.00021 0.00017 -3.10065 D339 1.19813 -0.00001 -0.00010 0.00009 0.00000 1.19812 D340 -2.97324 0.00000 -0.00009 0.00007 -0.00002 -2.97326 D341 -0.90442 -0.00001 -0.00009 0.00007 -0.00003 -0.90445 D342 -1.94991 0.00000 -0.00009 -0.00002 -0.00011 -1.95002 D343 0.16190 0.00000 -0.00008 -0.00004 -0.00012 0.16178 D344 2.23072 0.00000 -0.00009 -0.00004 -0.00013 2.23059 D345 0.03183 0.00000 -0.00001 -0.00008 -0.00009 0.03174 D346 -3.13343 0.00000 -0.00001 -0.00001 -0.00002 -3.13345 D347 -3.08410 0.00000 -0.00002 -0.00010 -0.00011 -3.08421 D348 0.03382 0.00000 -0.00002 -0.00002 -0.00004 0.03378 D349 1.27335 0.00000 0.00001 0.00033 0.00033 1.27368 D350 -2.91788 0.00001 0.00001 0.00033 0.00034 -2.91754 D351 -0.82466 0.00001 0.00001 0.00034 0.00035 -0.82431 D352 -1.89563 0.00000 0.00001 0.00034 0.00036 -1.89527 D353 0.19633 0.00001 0.00001 0.00035 0.00036 0.19669 D354 2.28955 0.00001 0.00001 0.00036 0.00037 2.28992 D355 -3.13027 0.00000 -0.00002 -0.00002 -0.00004 -3.13031 D356 0.03415 0.00000 0.00000 -0.00011 -0.00011 0.03405 D357 0.04501 0.00000 0.00001 -0.00002 -0.00001 0.04500 D358 -3.07375 0.00001 0.00003 -0.00011 -0.00008 -3.07383 D359 1.00017 0.00000 0.00008 -0.00001 0.00006 1.00023 D360 3.09598 0.00000 0.00007 0.00000 0.00007 3.09605 D361 -1.09210 0.00000 0.00007 0.00000 0.00007 -1.09202 D362 -2.17707 -0.00001 0.00005 -0.00001 0.00004 -2.17703 D363 -0.08126 -0.00001 0.00004 0.00000 0.00004 -0.08121 D364 2.01385 0.00000 0.00004 0.00000 0.00005 2.01390 D365 0.03295 -0.00001 0.00000 -0.00002 -0.00003 0.03292 D366 -3.14139 0.00000 -0.00002 0.00010 0.00008 -3.14131 D367 -3.06193 -0.00001 0.00000 -0.00004 -0.00003 -3.06196 D368 0.04692 0.00000 -0.00002 0.00009 0.00007 0.04700 D369 1.22184 0.00000 -0.00014 0.00012 -0.00002 1.22182 D370 -2.95695 -0.00001 -0.00014 0.00010 -0.00004 -2.95699 D371 -0.88556 0.00000 -0.00013 0.00010 -0.00004 -0.88559 D372 -1.96864 0.00000 -0.00015 0.00013 -0.00002 -1.96865 D373 0.13575 -0.00001 -0.00015 0.00011 -0.00004 0.13572 D374 2.20714 0.00000 -0.00014 0.00011 -0.00003 2.20711 D375 -0.90617 0.00000 0.00037 -0.00129 -0.00092 -0.90710 D376 1.17180 0.00000 0.00037 -0.00129 -0.00092 1.17088 D377 -3.01322 0.00000 0.00036 -0.00124 -0.00088 -3.01410 D378 2.24205 0.00000 0.00038 -0.00134 -0.00096 2.24109 D379 -1.96316 0.00000 0.00039 -0.00135 -0.00096 -1.96412 D380 0.13501 0.00000 0.00037 -0.00129 -0.00092 0.13408 D381 -0.02854 0.00000 0.00001 0.00001 0.00002 -0.02852 D382 3.07764 0.00000 0.00004 -0.00014 -0.00011 3.07754 D383 -3.13328 0.00000 -0.00004 0.00018 0.00013 -3.13314 D384 -0.02709 0.00000 -0.00002 0.00003 0.00001 -0.02708 D385 -0.00540 0.00000 0.00001 -0.00002 -0.00001 -0.00541 D386 -3.11144 0.00000 -0.00001 0.00013 0.00012 -3.11133 D387 -3.12315 0.00000 0.00001 -0.00009 -0.00009 -3.12323 D388 0.05400 0.00000 -0.00002 0.00006 0.00004 0.05404 D389 -0.00800 0.00000 0.00002 -0.00001 0.00001 -0.00798 D390 -3.12636 0.00000 0.00000 0.00004 0.00004 -3.12632 D391 -3.12658 0.00000 0.00004 -0.00009 -0.00005 -3.12663 D392 0.03825 0.00000 0.00002 -0.00005 -0.00003 0.03822 D393 -0.02612 0.00000 -0.00002 0.00007 0.00006 -0.02606 D394 3.09232 0.00000 0.00000 0.00003 0.00003 3.09235 D395 -3.13465 -0.00001 0.00000 -0.00006 -0.00005 -3.13470 D396 -0.01621 0.00000 0.00002 -0.00010 -0.00008 -0.01629 D397 -1.44014 0.00000 0.00020 -0.00066 -0.00046 -1.44059 D398 0.63925 0.00000 0.00019 -0.00063 -0.00044 0.63881 D399 2.75717 0.00000 0.00020 -0.00065 -0.00045 2.75673 D400 1.66472 0.00000 0.00022 -0.00081 -0.00059 1.66413 D401 -2.53908 0.00000 0.00021 -0.00078 -0.00057 -2.53966 D402 -0.42116 0.00000 0.00022 -0.00080 -0.00058 -0.42174 D403 1.73329 0.00000 0.00036 -0.00132 -0.00096 1.73233 D404 -2.47039 0.00000 0.00035 -0.00128 -0.00094 -2.47133 D405 -0.35664 0.00000 0.00035 -0.00129 -0.00094 -0.35758 D406 -1.38419 0.00000 0.00034 -0.00127 -0.00093 -1.38513 D407 0.69531 0.00000 0.00033 -0.00124 -0.00091 0.69441 D408 2.80906 0.00000 0.00033 -0.00124 -0.00091 2.80815 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004985 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.989562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 06:27:04 2016, MaxMem= 2147483648 cpu: 104.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 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 15 0 -0.512519 0.138179 1.699353 2 15 0 3.397471 0.738103 1.254009 3 14 0 1.678592 -0.751711 1.114670 4 6 0 -1.195429 1.687104 2.482815 5 6 0 -2.514206 1.672968 3.012074 6 6 0 -3.044379 2.862145 3.533793 7 1 0 -4.061351 2.843494 3.926544 8 6 0 -2.331030 4.060588 3.551918 9 6 0 -1.034826 4.051801 3.029990 10 1 0 -0.450055 4.971971 3.029727 11 6 0 -0.456292 2.896131 2.496104 12 6 0 -3.409687 0.455109 3.039448 13 1 0 -3.131443 -0.228057 3.851271 14 1 0 -4.451501 0.759796 3.183443 15 1 0 -3.360600 -0.110987 2.105411 16 6 0 -2.950591 5.332880 4.081818 17 1 0 -3.373909 5.931689 3.260953 18 1 0 -3.762615 5.115066 4.787039 19 1 0 -2.202973 5.955872 4.590059 20 6 0 0.942377 2.982381 1.953204 21 1 0 0.990880 2.568249 0.943809 22 1 0 1.293946 4.019286 1.919220 23 1 0 1.640284 2.404431 2.573599 24 6 0 -0.871643 -1.177523 2.977592 25 6 0 -1.697489 -2.298958 2.753491 26 6 0 -1.828077 -3.263749 3.764961 27 1 0 -2.465783 -4.128693 3.577448 28 6 0 -1.172584 -3.152874 4.988928 29 6 0 -0.356481 -2.032882 5.194057 30 1 0 0.173502 -1.924642 6.141228 31 6 0 -0.184487 -1.047006 4.219286 32 6 0 -2.486899 -2.527959 1.489363 33 1 0 -2.129946 -1.924258 0.654299 34 1 0 -2.436324 -3.582101 1.191537 35 1 0 -3.544453 -2.276977 1.642104 36 6 0 -1.317339 -4.208544 6.060915 37 1 0 -0.355630 -4.705609 6.254963 38 1 0 -1.649132 -3.764270 7.010027 39 1 0 -2.044276 -4.975324 5.766225 40 6 0 0.737067 0.111926 4.534380 41 1 0 0.193619 1.065210 4.555226 42 1 0 1.213622 -0.037390 5.510487 43 1 0 1.534255 0.212822 3.782516 44 6 0 3.932136 2.413363 0.635875 45 6 0 3.317406 3.162385 -0.390161 46 6 0 3.776448 4.457132 -0.675603 47 1 0 3.287764 5.019368 -1.473295 48 6 0 4.845082 5.034539 0.007838 49 6 0 5.465623 4.272617 1.005533 50 1 0 6.312188 4.694541 1.549341 51 6 0 5.030530 2.987130 1.341407 52 6 0 2.212816 2.626840 -1.263075 53 1 0 1.356663 3.315029 -1.274440 54 1 0 2.565250 2.518617 -2.297747 55 1 0 1.854421 1.649717 -0.933065 56 6 0 5.312108 6.439133 -0.299256 57 1 0 4.954118 7.148684 0.462366 58 1 0 6.408948 6.499358 -0.309163 59 1 0 4.936954 6.777572 -1.273404 60 6 0 5.764965 2.254665 2.445728 61 1 0 6.237426 1.334993 2.075063 62 1 0 6.543020 2.896398 2.877304 63 1 0 5.073460 1.951171 3.244447 64 6 0 4.755658 -0.430509 0.750238 65 6 0 5.183873 -1.405389 1.695062 66 6 0 6.170057 -2.331307 1.331072 67 1 0 6.482059 -3.076461 2.064048 68 6 0 6.774067 -2.319228 0.071462 69 6 0 6.377704 -1.327624 -0.829119 70 1 0 6.847205 -1.284402 -1.812950 71 6 0 5.384671 -0.388127 -0.523689 72 6 0 4.628454 -1.482178 3.102435 73 1 0 3.588721 -1.836812 3.104273 74 1 0 5.231838 -2.166226 3.713075 75 1 0 4.620676 -0.490152 3.573338 76 6 0 7.806208 -3.355189 -0.311416 77 1 0 8.361270 -3.707067 0.568015 78 1 0 7.328853 -4.234244 -0.772046 79 1 0 8.523878 -2.952125 -1.037949 80 6 0 5.037189 0.629035 -1.584349 81 1 0 5.408707 1.626032 -1.317353 82 1 0 5.476132 0.337148 -2.544139 83 1 0 3.954498 0.708500 -1.718619 84 1 0 -5.162307 6.362818 -3.401884 85 6 0 -5.277989 5.476872 -4.039538 86 6 0 -4.714631 4.244862 -3.369024 87 1 0 -4.759089 5.681303 -4.988800 88 1 0 -6.344150 5.350637 -4.270470 89 6 0 -3.735821 4.340652 -2.380183 90 6 0 -5.144638 2.965143 -3.728328 91 6 0 -3.179330 3.217813 -1.747802 92 1 0 -3.400108 5.329885 -2.065902 93 1 0 -5.916575 2.856371 -4.491338 94 6 0 -4.611961 1.809709 -3.147327 95 6 0 -3.608834 1.919185 -2.136120 96 6 0 -2.169644 3.502573 -0.658639 97 6 0 -5.150761 0.476561 -3.626826 98 15 0 -2.982265 0.279882 -1.529251 99 1 0 -1.139509 3.336109 -1.002177 100 1 0 -2.251504 4.546835 -0.331007 101 1 0 -2.305205 2.867142 0.222462 102 1 0 -5.703220 -0.045349 -2.834373 103 1 0 -5.824436 0.622524 -4.480292 104 1 0 -4.333621 -0.193022 -3.931478 105 14 0 -0.939722 0.515835 -0.513860 106 6 0 -4.394129 -0.465365 -0.585627 107 15 0 0.502221 -1.212181 -1.052167 108 6 0 -4.663111 -1.847004 -0.801048 109 6 0 -5.257931 0.272313 0.266158 110 6 0 1.654746 -0.873630 -2.466522 111 6 0 -0.081216 -2.968247 -1.388818 112 6 0 -5.746118 -2.451289 -0.156344 113 6 0 -3.801468 -2.705108 -1.695229 114 6 0 -6.332556 -0.382306 0.886604 115 6 0 -5.077982 1.741347 0.559471 116 6 0 2.801789 -1.714809 -2.559951 117 6 0 1.458624 0.138022 -3.445410 118 6 0 0.047859 -4.028102 -0.449692 119 6 0 -0.681189 -3.247474 -2.651454 120 1 0 -5.930567 -3.512114 -0.331586 121 6 0 -6.593974 -1.739883 0.698904 122 1 0 -2.795819 -2.832001 -1.280720 123 1 0 -4.239677 -3.703547 -1.815212 124 1 0 -3.675384 -2.249556 -2.685313 125 1 0 -6.981163 0.195701 1.546181 126 1 0 -5.385919 2.363837 -0.289593 127 1 0 -5.672836 2.030189 1.434395 128 1 0 -4.031625 1.979260 0.766947 129 6 0 3.701276 -1.531950 -3.614216 130 6 0 3.123062 -2.811329 -1.568516 131 6 0 2.418485 0.295478 -4.456751 132 6 0 0.258579 1.056781 -3.508666 133 6 0 -0.444612 -5.300205 -0.779083 134 6 0 0.729269 -3.902633 0.890886 135 6 0 -1.118090 -4.546409 -2.936345 136 6 0 -0.940670 -2.200200 -3.707590 137 6 0 -7.745046 -2.426547 1.397626 138 1 0 4.573309 -2.183327 -3.668116 139 6 0 3.541638 -0.523851 -4.565241 140 1 0 2.405050 -3.637764 -1.636587 141 1 0 4.130122 -3.200520 -1.750718 142 1 0 3.106538 -2.438601 -0.536886 143 1 0 2.262475 1.079515 -5.198269 144 1 0 0.279883 1.812534 -2.715920 145 1 0 0.237974 1.580766 -4.472375 146 1 0 -0.686085 0.514836 -3.404699 147 1 0 -0.346166 -6.097486 -0.042089 148 6 0 -1.026246 -5.587628 -2.013041 149 1 0 0.292861 -3.121312 1.517511 150 1 0 0.654192 -4.846924 1.443824 151 1 0 1.791410 -3.656542 0.775508 152 1 0 -1.573511 -4.735431 -3.908781 153 1 0 -0.013456 -1.834665 -4.162085 154 1 0 -1.572511 -2.615437 -4.501761 155 1 0 -1.471327 -1.345037 -3.271636 156 1 0 -8.370430 -2.977681 0.681097 157 1 0 -7.380076 -3.155860 2.136210 158 1 0 -8.379628 -1.702048 1.923061 159 6 0 4.575118 -0.301967 -5.643571 160 6 0 -1.564701 -6.963042 -2.329836 161 1 0 5.408066 0.307669 -5.259972 162 1 0 4.998422 -1.253738 -5.990346 163 1 0 4.146943 0.226150 -6.504849 164 1 0 -2.656925 -6.994309 -2.197249 165 1 0 -1.354652 -7.240760 -3.371247 166 1 0 -1.126532 -7.722689 -1.670413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304713 0.0219833 0.0205952 Leave Link 202 at Thu May 12 06:27:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5301031657 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= 166 NActive= 166 NUniq= 166 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= -0.4561926857 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0739104800 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 06:27:04 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2850810447 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 06:43:05 2016, MaxMem= 2147483648 cpu: 7656.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 06:43:06 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000043 -0.000017 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 May 12 06:43:32 2016, MaxMem= 2147483648 cpu: 205.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801777411 DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801777411 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.17D-04 OVMax= 2.01D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 E= -4739.89802097758 Delta-E= -0.000003203466 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802097758 IErMin= 2 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-02 0.995D+00 Coeff: 0.465D-02 0.995D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.21D-05 DE=-3.20D-06 OVMax= 8.65D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 9.94D-01 E= -4739.89802090331 Delta-E= 0.000000074273 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802097758 IErMin= 2 ErrMin= 2.06D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.706D+00 0.297D+00 Coeff: -0.218D-02 0.706D+00 0.297D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.33D-05 DE= 7.43D-08 OVMax= 7.26D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 9.97D-01 3.44D-01 E= -4739.89802098996 Delta-E= -0.000000086649 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802098996 IErMin= 4 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.390D+00 0.201D+00 0.411D+00 Coeff: -0.174D-02 0.390D+00 0.201D+00 0.411D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=5.63D-06 DE=-8.66D-08 OVMax= 1.54D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 9.98D-01 3.72D-01 5.15D-01 E= -4739.89802099374 Delta-E= -0.000000003783 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802099374 IErMin= 5 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 3.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-03 0.182D+00 0.102D+00 0.289D+00 0.428D+00 Coeff: -0.892D-03 0.182D+00 0.102D+00 0.289D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.22D-06 DE=-3.78D-09 OVMax= 5.28D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.03D-09 CP: 1.00D+00 9.98D-01 3.58D-01 5.70D-01 5.28D-01 E= -4739.89802099444 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802099444 IErMin= 6 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 5.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.753D-01 0.450D-01 0.156D+00 0.343D+00 0.381D+00 Coeff: -0.391D-03 0.753D-01 0.450D-01 0.156D+00 0.343D+00 0.381D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=1.34D-06 DE=-7.02D-10 OVMax= 3.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-09 CP: 1.00D+00 9.98D-01 3.61D-01 5.49D-01 6.31D-01 CP: 3.55D-01 E= -4739.89802099401 Delta-E= 0.000000000429 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4739.89802099444 IErMin= 7 ErrMin= 6.66D-08 ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.189D-01 0.130D-01 0.576D-01 0.170D+00 0.302D+00 Coeff-Com: 0.438D+00 Coeff: -0.115D-03 0.189D-01 0.130D-01 0.576D-01 0.170D+00 0.302D+00 Coeff: 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=5.61D-07 DE= 4.29D-10 OVMax= 1.75D-06 SCF Done: E(RB97D) = -4739.89802099 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0031 KE= 4.725049426470D+03 PE=-4.486293364061D+04 EE= 1.852691228267D+04 Leave Link 502 at Thu May 12 06:52:56 2016, MaxMem= 2147483648 cpu: 4462.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 06:53:00 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 06:53:00 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 06:55:47 2016, MaxMem= 2147483648 cpu: 1329.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58029248D-01-4.24490638D-01-1.13396667D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000045520 0.000009395 0.000008293 2 15 -0.000001076 -0.000030225 -0.000017357 3 14 -0.000009418 0.000006878 -0.000016159 4 6 0.000038020 -0.000010444 0.000002336 5 6 -0.000010281 0.000012453 -0.000003698 6 6 -0.000002848 0.000009061 -0.000002992 7 1 0.000012972 0.000000063 -0.000003566 8 6 0.000009937 -0.000011073 -0.000019435 9 6 -0.000004844 -0.000010462 0.000018530 10 1 -0.000000423 -0.000002874 0.000001291 11 6 -0.000012438 0.000020000 -0.000006318 12 6 0.000002105 0.000004409 0.000037827 13 1 -0.000003293 0.000003176 -0.000010911 14 1 -0.000009125 0.000004633 0.000001753 15 1 0.000003855 -0.000000536 -0.000013340 16 6 0.000009184 -0.000005078 -0.000007958 17 1 0.000002178 0.000005124 -0.000002525 18 1 -0.000001351 0.000001102 0.000001498 19 1 0.000004448 0.000003182 0.000002221 20 6 -0.000024221 0.000002431 0.000012043 21 1 0.000002246 0.000002183 -0.000006664 22 1 0.000002771 -0.000000017 -0.000003915 23 1 0.000012517 -0.000009952 -0.000000449 24 6 -0.000005855 0.000026034 -0.000027983 25 6 -0.000005339 -0.000031438 0.000015940 26 6 0.000007802 0.000009714 0.000020387 27 1 0.000001157 0.000005692 0.000000793 28 6 -0.000004054 0.000001699 -0.000028846 29 6 0.000008936 0.000005249 -0.000008447 30 1 -0.000005752 -0.000000743 -0.000007358 31 6 -0.000005729 -0.000017947 0.000027434 32 6 -0.000006610 0.000005164 0.000024774 33 1 -0.000000263 0.000006574 -0.000009040 34 1 0.000000201 -0.000002318 0.000003696 35 1 0.000002079 0.000002693 -0.000006480 36 6 -0.000002938 0.000007136 -0.000007617 37 1 0.000001948 0.000003374 0.000003524 38 1 -0.000006980 0.000001603 0.000005439 39 1 -0.000003177 -0.000002263 -0.000000804 40 6 -0.000011870 0.000012315 -0.000002140 41 1 0.000007244 -0.000003415 0.000003628 42 1 0.000002225 0.000001556 0.000007747 43 1 0.000009876 -0.000000153 -0.000005607 44 6 0.000001927 -0.000025294 0.000017599 45 6 0.000018345 0.000019683 -0.000009521 46 6 0.000001973 -0.000003764 0.000000000 47 1 0.000004385 -0.000003491 0.000004845 48 6 -0.000011990 -0.000021079 0.000003644 49 6 -0.000002960 -0.000011708 0.000001879 50 1 -0.000002966 -0.000002324 -0.000004214 51 6 0.000017393 0.000022327 -0.000012267 52 6 0.000017700 0.000003032 0.000015865 53 1 0.000000300 0.000005503 0.000000403 54 1 0.000003814 -0.000001425 -0.000002615 55 1 -0.000003241 -0.000002145 -0.000001134 56 6 -0.000001029 -0.000014268 0.000002681 57 1 0.000003292 0.000002162 0.000001605 58 1 0.000007604 -0.000001633 -0.000001404 59 1 0.000000559 -0.000000142 -0.000004455 60 6 -0.000006127 0.000008942 -0.000007932 61 1 0.000001186 -0.000003763 -0.000001584 62 1 0.000003273 0.000001373 0.000001560 63 1 -0.000001639 -0.000003910 0.000002415 64 6 0.000011153 0.000038495 0.000010227 65 6 0.000002691 -0.000018537 -0.000013987 66 6 0.000003954 0.000005618 -0.000008360 67 1 -0.000001056 0.000001758 -0.000002227 68 6 -0.000017418 -0.000000280 0.000015694 69 6 -0.000007674 -0.000011838 -0.000005556 70 1 -0.000001768 -0.000003324 0.000008166 71 6 0.000022372 -0.000001680 0.000006541 72 6 0.000005851 -0.000004757 -0.000007324 73 1 -0.000004851 0.000000707 -0.000003683 74 1 0.000004099 -0.000003461 0.000002726 75 1 -0.000002898 0.000003689 -0.000001562 76 6 -0.000012243 0.000004140 0.000008737 77 1 -0.000000295 -0.000005750 0.000003771 78 1 -0.000001353 -0.000004929 -0.000004046 79 1 0.000003328 -0.000001773 -0.000004485 80 6 -0.000015463 -0.000003059 0.000011649 81 1 0.000001980 -0.000002071 0.000004880 82 1 0.000006608 -0.000006736 -0.000010974 83 1 -0.000003520 0.000004179 0.000001327 84 1 0.000003880 0.000005804 0.000000869 85 6 0.000007790 -0.000007114 0.000004430 86 6 0.000004243 -0.000018353 0.000007033 87 1 0.000002434 0.000001725 -0.000003377 88 1 -0.000002922 0.000001349 -0.000002108 89 6 0.000007050 0.000002788 0.000001502 90 6 0.000003060 0.000009451 -0.000001186 91 6 -0.000011516 0.000006124 -0.000015475 92 1 0.000000824 -0.000005381 -0.000003301 93 1 0.000005323 0.000003125 0.000003757 94 6 -0.000003158 0.000012664 0.000010482 95 6 -0.000013274 -0.000007004 -0.000005025 96 6 -0.000003169 0.000004860 -0.000008897 97 6 0.000010848 0.000013549 -0.000014201 98 15 0.000003517 0.000010912 -0.000015330 99 1 0.000009694 0.000006281 0.000001754 100 1 0.000001543 0.000001896 0.000003398 101 1 -0.000000828 -0.000001518 -0.000003136 102 1 -0.000002916 0.000002035 0.000008921 103 1 0.000000242 0.000002660 -0.000005845 104 1 -0.000003250 -0.000001637 0.000000777 105 14 0.000079604 -0.000031102 -0.000002167 106 6 -0.000014487 0.000009540 0.000002069 107 15 -0.000043810 0.000001852 -0.000009653 108 6 -0.000028613 -0.000000769 0.000033087 109 6 0.000001142 -0.000016407 -0.000002172 110 6 0.000006244 -0.000007802 0.000037255 111 6 0.000026261 0.000027520 0.000026088 112 6 -0.000005620 0.000004390 -0.000006823 113 6 -0.000002491 -0.000002623 0.000001480 114 6 -0.000004889 -0.000006850 0.000001192 115 6 0.000006595 0.000008238 -0.000009246 116 6 0.000022074 0.000003892 -0.000019804 117 6 -0.000005517 -0.000013668 0.000014143 118 6 -0.000020581 -0.000019119 -0.000009868 119 6 -0.000005479 -0.000012520 -0.000006693 120 1 0.000001418 0.000007380 0.000001694 121 6 0.000014624 0.000011369 -0.000005556 122 1 0.000010974 0.000001413 0.000004620 123 1 -0.000003289 -0.000001632 0.000000254 124 1 -0.000005604 0.000002488 -0.000003215 125 1 0.000003315 -0.000001924 -0.000008055 126 1 -0.000004718 0.000003334 0.000003198 127 1 0.000001407 0.000003374 0.000006170 128 1 -0.000007836 -0.000004513 0.000009715 129 6 0.000000798 0.000008054 0.000003678 130 6 -0.000012071 -0.000018603 -0.000013164 131 6 0.000023850 -0.000006531 -0.000021903 132 6 -0.000002267 0.000006031 -0.000013746 133 6 -0.000007063 -0.000003649 -0.000014558 134 6 0.000000082 -0.000006089 -0.000002513 135 6 -0.000011774 -0.000005836 0.000003792 136 6 0.000017996 -0.000010805 -0.000005695 137 6 0.000009949 0.000006293 -0.000004706 138 1 -0.000011354 0.000000075 -0.000002507 139 6 -0.000014266 0.000008604 0.000012248 140 1 -0.000011957 0.000000020 0.000006670 141 1 -0.000002350 -0.000002268 0.000001737 142 1 0.000000257 -0.000000620 0.000002177 143 1 0.000001733 -0.000009719 0.000005660 144 1 0.000003782 0.000004542 0.000004452 145 1 -0.000003036 -0.000005017 -0.000004026 146 1 -0.000005372 -0.000003228 0.000000697 147 1 0.000000405 0.000004058 -0.000006292 148 6 0.000006443 0.000019921 0.000011231 149 1 0.000002096 -0.000005852 -0.000009135 150 1 -0.000003070 -0.000003427 0.000000964 151 1 0.000009483 0.000003578 0.000004314 152 1 0.000003875 0.000001002 0.000010193 153 1 -0.000001448 0.000002417 0.000009168 154 1 -0.000001455 -0.000001535 -0.000008140 155 1 -0.000010276 0.000017243 -0.000003002 156 1 -0.000005255 0.000002375 -0.000002575 157 1 -0.000001437 -0.000001214 0.000000993 158 1 -0.000002580 0.000007120 0.000002915 159 6 -0.000010163 -0.000007542 0.000008493 160 6 0.000000943 0.000008698 0.000002169 161 1 -0.000001094 0.000000095 0.000003698 162 1 0.000004437 -0.000006930 -0.000001842 163 1 0.000000391 0.000000387 -0.000005924 164 1 -0.000006208 -0.000001706 0.000004915 165 1 -0.000005403 0.000000295 -0.000003937 166 1 -0.000000349 -0.000002731 0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079604 RMS 0.000010678 Leave Link 716 at Thu May 12 06:55:47 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000062045 RMS 0.000009144 Search for a local minimum. Step number 35 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91445D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.57D-07 DEPred=-1.99D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 7.29D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00275 0.00447 0.00529 0.00533 Eigenvalues --- 0.00538 0.00547 0.00559 0.00572 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00580 0.00585 Eigenvalues --- 0.00588 0.00594 0.00597 0.00603 0.00605 Eigenvalues --- 0.00610 0.00626 0.00633 0.00673 0.00780 Eigenvalues --- 0.00858 0.01005 0.01100 0.01154 0.01168 Eigenvalues --- 0.01181 0.01197 0.01206 0.01235 0.01252 Eigenvalues --- 0.01255 0.01265 0.01276 0.01286 0.01299 Eigenvalues --- 0.01316 0.01327 0.01336 0.01366 0.01373 Eigenvalues --- 0.01388 0.01406 0.01416 0.01445 0.01455 Eigenvalues --- 0.01464 0.01466 0.01470 0.01473 0.01480 Eigenvalues --- 0.01487 0.01517 0.01569 0.01660 0.01698 Eigenvalues --- 0.01719 0.01759 0.01785 0.01809 0.01831 Eigenvalues --- 0.01884 0.01901 0.01905 0.01912 0.01933 Eigenvalues --- 0.01942 0.01971 0.01997 0.02021 0.02028 Eigenvalues --- 0.02029 0.02030 0.02031 0.02032 0.02034 Eigenvalues --- 0.02034 0.02035 0.02036 0.02037 0.02039 Eigenvalues --- 0.02044 0.02048 0.02049 0.02052 0.02055 Eigenvalues --- 0.02058 0.02060 0.02062 0.02064 0.02067 Eigenvalues --- 0.02076 0.02077 0.02122 0.02542 0.03088 Eigenvalues --- 0.03322 0.03486 0.03922 0.04135 0.04250 Eigenvalues --- 0.05030 0.05502 0.06003 0.06456 0.06615 Eigenvalues --- 0.06889 0.06951 0.06965 0.06979 0.06985 Eigenvalues --- 0.07024 0.07044 0.07051 0.07053 0.07057 Eigenvalues --- 0.07060 0.07063 0.07065 0.07066 0.07067 Eigenvalues --- 0.07070 0.07073 0.07081 0.07085 0.07088 Eigenvalues --- 0.07095 0.07103 0.07121 0.07126 0.07133 Eigenvalues --- 0.07136 0.07138 0.07145 0.07148 0.07148 Eigenvalues --- 0.07149 0.07153 0.07163 0.07164 0.07174 Eigenvalues --- 0.07181 0.07184 0.07186 0.07196 0.07214 Eigenvalues --- 0.07216 0.07226 0.07241 0.07258 0.07290 Eigenvalues --- 0.07404 0.07406 0.07485 0.07868 0.08244 Eigenvalues --- 0.08417 0.09790 0.10201 0.10846 0.11496 Eigenvalues --- 0.11978 0.12861 0.13356 0.14593 0.15385 Eigenvalues --- 0.15627 0.15748 0.15767 0.15928 0.15960 Eigenvalues --- 0.15975 0.15983 0.15988 0.15992 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16007 0.16009 0.16013 Eigenvalues --- 0.16017 0.16027 0.16031 0.16037 0.16051 Eigenvalues --- 0.16075 0.16085 0.16174 0.16227 0.16415 Eigenvalues --- 0.16532 0.16795 0.17213 0.17344 0.18260 Eigenvalues --- 0.19223 0.20820 0.21040 0.21176 0.21340 Eigenvalues --- 0.21459 0.21660 0.21867 0.22228 0.23176 Eigenvalues --- 0.23329 0.23412 0.23440 0.23446 0.23457 Eigenvalues --- 0.23464 0.23471 0.23472 0.23474 0.23479 Eigenvalues --- 0.23488 0.23490 0.23498 0.23508 0.23532 Eigenvalues --- 0.23621 0.23867 0.23985 0.24402 0.24742 Eigenvalues --- 0.24766 0.24864 0.24933 0.24949 0.24966 Eigenvalues --- 0.24971 0.24979 0.24983 0.24985 0.24989 Eigenvalues --- 0.24990 0.24991 0.24994 0.24994 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.24999 0.25001 Eigenvalues --- 0.25052 0.25141 0.25373 0.25821 0.26219 Eigenvalues --- 0.26711 0.27602 0.29056 0.30003 0.30238 Eigenvalues --- 0.30468 0.30505 0.30557 0.30596 0.30657 Eigenvalues --- 0.30769 0.30841 0.30897 0.30917 0.30933 Eigenvalues --- 0.30941 0.30943 0.30952 0.30969 0.30992 Eigenvalues --- 0.31024 0.31084 0.31098 0.31147 0.31296 Eigenvalues --- 0.31443 0.31674 0.32242 0.32297 0.33102 Eigenvalues --- 0.33229 0.33286 0.33301 0.33314 0.33334 Eigenvalues --- 0.33340 0.33355 0.33387 0.33409 0.33439 Eigenvalues --- 0.33480 0.33507 0.33510 0.33520 0.33568 Eigenvalues --- 0.33577 0.33582 0.33585 0.33593 0.33597 Eigenvalues --- 0.33613 0.33621 0.33626 0.33631 0.33651 Eigenvalues --- 0.33653 0.33654 0.33656 0.33668 0.33676 Eigenvalues --- 0.33680 0.33685 0.33703 0.33710 0.33713 Eigenvalues --- 0.33721 0.33725 0.33728 0.33735 0.33739 Eigenvalues --- 0.33741 0.33744 0.33747 0.33750 0.33755 Eigenvalues --- 0.33759 0.33769 0.33770 0.33778 0.33783 Eigenvalues --- 0.33792 0.33802 0.33814 0.33820 0.33845 Eigenvalues --- 0.33866 0.33919 0.33931 0.33954 0.33972 Eigenvalues --- 0.33992 0.34015 0.34035 0.34097 0.34193 Eigenvalues --- 0.34222 0.34338 0.34405 0.34420 0.34446 Eigenvalues --- 0.34453 0.34463 0.34470 0.34473 0.34474 Eigenvalues --- 0.34476 0.34480 0.34507 0.34523 0.34529 Eigenvalues --- 0.34536 0.34542 0.34571 0.34591 0.34637 Eigenvalues --- 0.35649 0.35805 0.36228 0.37524 0.38035 Eigenvalues --- 0.38584 0.38879 0.39100 0.39292 0.39469 Eigenvalues --- 0.39669 0.39805 0.39823 0.40193 0.40448 Eigenvalues --- 0.40642 0.41135 0.41426 0.42113 0.42351 Eigenvalues --- 0.42400 0.42459 0.42619 0.42692 0.43135 Eigenvalues --- 0.43483 0.43888 0.44068 0.44119 0.44171 Eigenvalues --- 0.44228 0.44321 0.44479 0.44533 0.44587 Eigenvalues --- 0.44614 0.44658 0.44685 0.44693 0.44735 Eigenvalues --- 0.45082 0.45142 0.45241 0.45254 0.45320 Eigenvalues --- 0.45327 0.45435 0.45455 0.45491 0.46147 Eigenvalues --- 0.48683 0.49372 0.54087 0.58066 0.64630 Eigenvalues --- 0.80817 0.81886 0.90156 0.95547 1.04368 Eigenvalues --- 1.09988 1.20592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.09326768D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.42D-08 SmlDif= 1.00D-05 RMS Error= 0.2251859423D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.25184 0.00159 -0.22827 -0.17973 0.15458 Iteration 1 RMS(Cart)= 0.00133477 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 7.86D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60362 0.00001 0.00001 0.00018 0.00018 4.60380 R2 3.52491 0.00000 -0.00001 -0.00001 -0.00002 3.52489 R3 3.53229 -0.00001 -0.00003 -0.00011 -0.00014 3.53215 R4 4.31894 -0.00001 0.00001 0.00006 0.00007 4.31901 R5 4.30655 0.00003 0.00004 0.00013 0.00017 4.30672 R6 3.52243 0.00000 -0.00002 -0.00006 -0.00008 3.52235 R7 3.51718 -0.00002 0.00002 -0.00001 0.00001 3.51719 R8 4.73981 0.00001 -0.00004 -0.00010 -0.00014 4.73967 R9 2.68547 0.00002 -0.00002 -0.00001 -0.00002 2.68544 R10 2.67798 -0.00001 0.00000 0.00001 0.00001 2.67799 R11 2.65062 -0.00001 0.00000 0.00000 0.00000 2.65062 R12 2.85706 0.00000 0.00001 0.00002 0.00003 2.85709 R13 2.06044 -0.00001 0.00000 -0.00001 -0.00001 2.06043 R14 2.63579 -0.00002 -0.00001 -0.00002 -0.00003 2.63576 R15 2.64064 -0.00003 0.00001 -0.00001 0.00000 2.64064 R16 2.85553 -0.00001 0.00000 -0.00001 -0.00001 2.85552 R17 2.06029 0.00000 0.00000 0.00000 0.00001 2.06030 R18 2.64245 -0.00002 -0.00001 -0.00003 -0.00004 2.64241 R19 2.83991 -0.00001 0.00000 -0.00007 -0.00007 2.83984 R20 2.07284 -0.00001 0.00001 0.00001 0.00002 2.07286 R21 2.06918 0.00001 0.00000 0.00003 0.00003 2.06921 R22 2.06603 0.00001 0.00000 0.00004 0.00003 2.06607 R23 2.08006 0.00000 0.00000 0.00001 0.00001 2.08008 R24 2.07368 0.00000 0.00000 0.00001 0.00001 2.07369 R25 2.07471 0.00000 0.00000 0.00002 0.00002 2.07473 R26 2.06382 0.00000 0.00001 0.00003 0.00004 2.06385 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07525 0.00001 0.00000 0.00002 0.00002 2.07527 R29 2.66569 0.00001 -0.00001 0.00001 0.00000 2.66569 R30 2.69312 0.00002 0.00003 0.00003 0.00005 2.69317 R31 2.65299 -0.00001 0.00000 0.00000 0.00000 2.65300 R32 2.84943 -0.00001 0.00000 -0.00003 -0.00003 2.84940 R33 2.06141 -0.00001 0.00000 0.00000 0.00000 2.06142 R34 2.63212 -0.00003 0.00000 -0.00003 -0.00004 2.63209 R35 2.64729 -0.00001 0.00000 0.00001 0.00001 2.64730 R36 2.85627 0.00000 0.00000 -0.00001 -0.00001 2.85626 R37 2.06122 -0.00001 0.00000 -0.00001 0.00000 2.06121 R38 2.64002 -0.00002 -0.00001 -0.00005 -0.00006 2.63996 R39 2.86072 0.00001 0.00000 -0.00001 0.00000 2.86071 R40 2.06076 0.00001 -0.00001 0.00001 0.00000 2.06076 R41 2.07222 0.00000 0.00000 0.00001 0.00002 2.07224 R42 2.07418 0.00000 0.00001 0.00001 0.00002 2.07420 R43 2.07837 0.00000 -0.00001 0.00000 -0.00001 2.07836 R44 2.07722 0.00001 0.00001 0.00003 0.00004 2.07726 R45 2.07288 0.00000 0.00000 0.00001 0.00001 2.07289 R46 2.07399 -0.00001 0.00000 0.00001 0.00001 2.07400 R47 2.07197 0.00001 0.00000 0.00002 0.00003 2.07200 R48 2.07955 0.00001 0.00000 0.00004 0.00005 2.07959 R49 2.66691 0.00000 0.00000 0.00000 0.00000 2.66691 R50 2.69473 0.00001 0.00000 0.00002 0.00002 2.69476 R51 2.65139 -0.00002 0.00000 -0.00002 -0.00002 2.65137 R52 2.84647 -0.00002 -0.00001 -0.00002 -0.00003 2.84644 R53 2.06252 -0.00001 0.00000 0.00000 0.00000 2.06252 R54 2.63376 -0.00003 0.00000 -0.00002 -0.00003 2.63373 R55 2.64628 -0.00002 0.00000 -0.00001 0.00000 2.64628 R56 2.85674 0.00000 0.00000 -0.00001 -0.00001 2.85673 R57 2.06181 -0.00001 0.00000 0.00000 0.00000 2.06181 R58 2.64197 -0.00002 0.00000 -0.00002 -0.00003 2.64194 R59 2.86306 -0.00001 0.00000 -0.00004 -0.00004 2.86302 R60 2.07589 0.00000 0.00000 0.00002 0.00002 2.07591 R61 2.07566 0.00000 0.00000 0.00002 0.00002 2.07569 R62 2.06329 0.00000 0.00000 0.00003 0.00003 2.06332 R63 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 R64 2.07593 0.00001 0.00000 0.00002 0.00002 2.07596 R65 2.07375 0.00000 0.00000 0.00001 0.00001 2.07376 R66 2.07561 0.00000 0.00000 0.00001 0.00001 2.07562 R67 2.07306 0.00000 0.00000 0.00002 0.00002 2.07308 R68 2.07719 0.00000 0.00000 0.00002 0.00003 2.07721 R69 2.69009 -0.00001 0.00000 -0.00003 -0.00002 2.69007 R70 2.68603 -0.00001 0.00000 -0.00001 -0.00001 2.68602 R71 2.64722 -0.00002 0.00000 -0.00002 -0.00001 2.64720 R72 2.86285 -0.00001 -0.00001 -0.00004 -0.00004 2.86281 R73 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R74 2.63994 -0.00002 0.00000 -0.00002 -0.00002 2.63991 R75 2.63982 -0.00001 0.00000 0.00000 0.00001 2.63983 R76 2.85663 -0.00001 0.00000 -0.00001 -0.00001 2.85662 R77 2.06164 -0.00001 0.00000 0.00000 0.00000 2.06164 R78 2.64700 -0.00001 0.00000 -0.00001 -0.00001 2.64699 R79 2.85365 0.00000 -0.00001 -0.00003 -0.00003 2.85362 R80 2.07596 0.00000 0.00000 0.00001 0.00000 2.07596 R81 2.07429 0.00001 0.00000 0.00002 0.00002 2.07431 R82 2.07520 0.00000 0.00001 0.00003 0.00004 2.07523 R83 2.07467 0.00000 0.00000 0.00001 0.00001 2.07468 R84 2.08109 0.00000 0.00000 0.00001 0.00001 2.08110 R85 2.07471 0.00001 0.00000 0.00002 0.00003 2.07474 R86 2.07295 0.00000 0.00000 0.00003 0.00003 2.07298 R87 2.06929 0.00001 0.00000 0.00002 0.00002 2.06931 R88 2.06712 0.00000 0.00000 0.00001 0.00001 2.06713 R89 2.07430 0.00000 0.00000 0.00001 0.00002 2.07431 R90 2.85643 -0.00001 0.00000 -0.00001 -0.00001 2.85642 R91 2.08054 0.00000 0.00000 0.00001 0.00001 2.08055 R92 2.07523 0.00001 0.00000 0.00002 0.00002 2.07525 R93 2.63551 -0.00002 -0.00001 -0.00001 -0.00002 2.63549 R94 2.64000 -0.00002 0.00001 0.00000 0.00001 2.64001 R95 2.65260 -0.00002 0.00000 -0.00002 -0.00002 2.65258 R96 2.06150 -0.00001 0.00000 0.00000 0.00001 2.06150 R97 2.06136 -0.00001 0.00000 0.00000 0.00000 2.06137 R98 2.64314 -0.00001 -0.00001 -0.00002 -0.00003 2.64311 R99 2.68693 0.00000 -0.00001 -0.00002 -0.00003 2.68690 R100 2.85770 0.00000 0.00000 0.00000 -0.00001 2.85769 R101 2.69959 0.00000 0.00000 -0.00001 -0.00001 2.69958 R102 2.86436 -0.00001 0.00000 -0.00002 -0.00002 2.86434 R103 3.50909 0.00001 -0.00002 -0.00004 -0.00006 3.50903 R104 2.07604 0.00001 0.00001 0.00005 0.00006 2.07610 R105 2.07399 0.00000 0.00000 0.00001 0.00002 2.07401 R106 2.06879 0.00000 -0.00002 -0.00003 -0.00005 2.06874 R107 2.07490 0.00001 0.00001 0.00004 0.00005 2.07495 R108 2.07315 0.00000 0.00000 0.00002 0.00002 2.07317 R109 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R110 4.33348 0.00003 -0.00012 -0.00008 -0.00019 4.33329 R111 3.50450 0.00004 -0.00001 0.00006 0.00004 3.50454 R112 4.37300 -0.00002 0.00015 0.00016 0.00032 4.37331 R113 2.69091 0.00001 0.00001 0.00000 0.00001 2.69092 R114 2.68305 0.00000 0.00001 0.00003 0.00004 2.68309 R115 3.50662 -0.00002 -0.00002 -0.00008 -0.00010 3.50651 R116 3.55424 -0.00002 -0.00002 -0.00009 -0.00011 3.55413 R117 2.64137 -0.00002 0.00000 -0.00002 -0.00002 2.64134 R118 2.85238 0.00000 -0.00001 -0.00002 -0.00003 2.85235 R119 2.65121 0.00000 -0.00001 -0.00001 -0.00001 2.65120 R120 2.85122 0.00000 -0.00001 -0.00001 -0.00003 2.85119 R121 2.69378 0.00000 -0.00001 -0.00003 -0.00004 2.69375 R122 2.68589 0.00000 0.00000 0.00001 0.00002 2.68590 R123 2.68707 0.00001 -0.00001 0.00001 0.00001 2.68708 R124 2.69389 0.00001 -0.00002 0.00000 -0.00001 2.69388 R125 2.06152 -0.00001 0.00000 0.00000 0.00001 2.06153 R126 2.64319 -0.00003 0.00000 -0.00002 -0.00003 2.64316 R127 2.06944 0.00001 0.00000 0.00003 0.00003 2.06948 R128 2.07294 0.00000 0.00000 0.00001 0.00001 2.07295 R129 2.07327 0.00000 -0.00001 0.00001 0.00000 2.07327 R130 2.63655 -0.00002 0.00000 -0.00001 -0.00001 2.63654 R131 2.06129 -0.00001 0.00000 0.00000 0.00000 2.06129 R132 2.07288 0.00000 0.00001 0.00004 0.00005 2.07292 R133 2.07248 0.00001 0.00000 0.00002 0.00002 2.07250 R134 2.06535 -0.00001 -0.00001 -0.00003 -0.00003 2.06532 R135 2.64156 -0.00002 0.00000 -0.00001 -0.00001 2.64155 R136 2.85875 0.00000 0.00000 -0.00003 -0.00003 2.85871 R137 2.65164 0.00001 -0.00001 0.00000 -0.00001 2.65163 R138 2.85857 0.00001 -0.00001 0.00000 -0.00001 2.85856 R139 2.65187 -0.00001 -0.00001 -0.00003 -0.00004 2.65183 R140 2.85168 0.00000 -0.00001 -0.00003 -0.00004 2.85164 R141 2.64513 -0.00001 0.00000 0.00000 0.00000 2.64513 R142 2.85313 0.00001 0.00000 0.00000 0.00000 2.85314 R143 2.85635 -0.00001 0.00000 -0.00001 -0.00001 2.85634 R144 2.05940 -0.00001 0.00000 -0.00001 0.00000 2.05940 R145 2.63628 -0.00001 -0.00001 -0.00001 -0.00002 2.63626 R146 2.07282 0.00001 0.00001 0.00003 0.00003 2.07286 R147 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R148 2.07307 0.00000 0.00000 0.00001 0.00001 2.07308 R149 2.63516 -0.00002 0.00001 0.00000 0.00001 2.63518 R150 2.06050 -0.00001 0.00000 0.00000 0.00000 2.06050 R151 2.07015 0.00001 0.00001 0.00004 0.00005 2.07019 R152 2.07330 0.00000 0.00000 0.00002 0.00003 2.07332 R153 2.06742 0.00001 0.00000 -0.00001 -0.00001 2.06741 R154 2.06016 -0.00001 0.00000 0.00000 0.00000 2.06016 R155 2.63450 -0.00003 0.00001 0.00000 0.00001 2.63451 R156 2.06454 -0.00001 0.00000 0.00001 0.00001 2.06455 R157 2.07273 0.00000 0.00000 0.00002 0.00002 2.07275 R158 2.07183 0.00001 0.00000 0.00002 0.00002 2.07185 R159 2.63552 -0.00002 0.00000 -0.00002 -0.00002 2.63550 R160 2.06038 -0.00001 0.00000 -0.00001 0.00000 2.06038 R161 2.07001 0.00000 0.00001 0.00001 0.00002 2.07003 R162 2.07212 0.00001 0.00000 0.00002 0.00002 2.07214 R163 2.07264 0.00002 0.00000 0.00003 0.00003 2.07267 R164 2.07721 0.00000 0.00001 0.00003 0.00003 2.07724 R165 2.07922 0.00000 0.00000 0.00001 0.00000 2.07922 R166 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 R167 2.85349 -0.00001 0.00000 -0.00001 -0.00002 2.85348 R168 2.85471 0.00000 0.00000 -0.00001 -0.00001 2.85470 R169 2.08094 0.00000 0.00000 0.00001 0.00001 2.08095 R170 2.07466 0.00001 0.00000 0.00001 0.00001 2.07468 R171 2.07357 0.00001 0.00000 0.00002 0.00002 2.07360 R172 2.08000 0.00000 0.00000 0.00002 0.00002 2.08002 R173 2.07508 0.00000 0.00000 0.00001 0.00000 2.07508 R174 2.07345 0.00000 0.00000 0.00002 0.00002 2.07347 A1 2.39415 -0.00001 0.00001 0.00017 0.00018 2.39433 A2 1.65069 0.00002 0.00007 -0.00002 0.00005 1.65074 A3 1.56686 -0.00002 0.00002 -0.00002 0.00000 1.56686 A4 1.79972 -0.00002 -0.00002 -0.00013 -0.00015 1.79958 A5 1.77327 0.00002 -0.00003 -0.00002 -0.00005 1.77322 A6 2.40776 0.00001 -0.00005 0.00013 0.00008 2.40784 A7 2.47126 0.00004 0.00001 0.00009 0.00010 2.47137 A8 1.69450 0.00003 -0.00004 0.00000 -0.00004 1.69446 A9 1.83924 -0.00005 0.00005 0.00002 0.00007 1.83931 A10 2.00966 -0.00002 -0.00006 0.00007 0.00001 2.00967 A11 1.42282 0.00001 0.00001 0.00005 0.00006 1.42288 A12 2.12538 0.00002 0.00005 0.00006 0.00011 2.12549 A13 2.08051 0.00003 0.00002 -0.00007 -0.00005 2.08046 A14 2.11933 -0.00001 -0.00003 0.00006 0.00003 2.11935 A15 2.08176 -0.00001 0.00001 -0.00002 -0.00001 2.08175 A16 2.07243 0.00000 -0.00001 0.00002 0.00001 2.07245 A17 2.17051 0.00002 0.00002 0.00001 0.00003 2.17054 A18 2.04016 -0.00001 -0.00001 -0.00003 -0.00004 2.04012 A19 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A20 2.14121 0.00000 0.00000 -0.00002 -0.00002 2.14119 A21 2.07949 0.00000 0.00000 0.00002 0.00002 2.07951 A22 2.05347 0.00001 0.00000 0.00001 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-0.00003 -0.00014 -0.00017 0.01893 D278 -3.13332 -0.00001 -0.00007 -0.00020 -0.00027 -3.13359 D279 1.13108 0.00002 0.00011 0.00007 0.00018 1.13126 D280 -2.02364 0.00001 -0.00002 0.00013 0.00011 -2.02353 D281 2.81602 0.00001 0.00013 0.00003 0.00016 2.81618 D282 -0.33870 0.00000 0.00000 0.00008 0.00009 -0.33861 D283 -1.07809 0.00001 0.00013 0.00004 0.00017 -1.07792 D284 2.05038 0.00000 0.00000 0.00010 0.00010 2.05048 D285 0.06002 0.00000 -0.00007 0.00007 0.00000 0.06002 D286 -3.08005 0.00001 0.00003 0.00005 0.00007 -3.07997 D287 -1.80092 -0.00001 -0.00006 -0.00005 -0.00011 -1.80102 D288 1.34220 -0.00001 0.00004 -0.00007 -0.00003 1.34217 D289 2.16934 -0.00001 -0.00008 -0.00008 -0.00015 2.16918 D290 -0.97073 0.00000 0.00002 -0.00010 -0.00008 -0.97081 D291 -3.13591 0.00000 0.00002 0.00007 0.00009 -3.13582 D292 0.00695 0.00000 0.00005 0.00005 0.00010 0.00705 D293 -0.00997 0.00000 0.00002 0.00000 0.00002 -0.00995 D294 3.13289 0.00000 0.00005 -0.00002 0.00003 3.13292 D295 1.16128 0.00000 0.00005 -0.00007 -0.00002 1.16126 D296 -3.03122 0.00000 0.00005 -0.00004 0.00002 -3.03120 D297 -0.91193 0.00000 0.00006 -0.00004 0.00002 -0.91192 D298 -1.96425 0.00000 0.00005 0.00000 0.00005 -1.96420 D299 0.12644 0.00000 0.00006 0.00003 0.00009 0.12653 D300 2.24572 0.00000 0.00006 0.00003 0.00009 2.24581 D301 -0.00258 0.00000 0.00004 0.00011 0.00015 -0.00243 D302 3.13079 0.00000 -0.00001 0.00004 0.00004 3.13083 D303 -3.13399 0.00000 0.00008 0.00017 0.00024 -3.13375 D304 -0.00062 0.00000 0.00003 0.00010 0.00013 -0.00049 D305 1.30836 0.00000 -0.00003 -0.00006 -0.00009 1.30827 D306 -2.87024 0.00000 -0.00003 -0.00009 -0.00012 -2.87037 D307 -0.77658 -0.00001 -0.00001 -0.00014 -0.00015 -0.77673 D308 -1.84387 0.00000 -0.00006 -0.00012 -0.00019 -1.84405 D309 0.26071 0.00000 -0.00007 -0.00015 -0.00022 0.26049 D310 2.35438 -0.00001 -0.00005 -0.00020 -0.00025 2.35413 D311 3.12224 0.00000 -0.00010 0.00009 -0.00001 3.12224 D312 -0.02605 0.00001 -0.00005 0.00007 0.00002 -0.02603 D313 -0.00700 0.00001 0.00002 0.00004 0.00006 -0.00694 D314 3.12789 0.00002 0.00007 0.00002 0.00009 3.12798 D315 3.13023 0.00001 0.00010 -0.00008 0.00002 3.13026 D316 -0.03933 0.00000 0.00006 -0.00003 0.00003 -0.03930 D317 -0.02483 -0.00001 -0.00003 -0.00002 -0.00005 -0.02488 D318 3.08880 -0.00001 -0.00007 0.00003 -0.00004 3.08875 D319 3.11680 0.00000 0.00007 0.00007 0.00013 3.11694 D320 -0.06146 0.00000 0.00002 0.00011 0.00013 -0.06133 D321 -0.02632 -0.00001 -0.00003 0.00009 0.00006 -0.02626 D322 3.07860 -0.00001 -0.00007 0.00013 0.00006 3.07866 D323 3.13443 0.00000 -0.00006 0.00004 -0.00002 3.13441 D324 -0.05742 0.00001 0.00000 0.00006 0.00006 -0.05736 D325 -0.00571 0.00001 0.00003 0.00002 0.00005 -0.00566 D326 3.08563 0.00001 0.00009 0.00004 0.00013 3.08576 D327 0.00957 0.00000 -0.00004 -0.00009 -0.00013 0.00944 D328 -3.12568 0.00000 -0.00007 -0.00013 -0.00020 -3.12589 D329 -3.13075 0.00000 -0.00001 -0.00011 -0.00012 -3.13086 D330 0.01719 0.00000 -0.00004 -0.00015 -0.00019 0.01699 D331 -0.01180 0.00000 -0.00001 0.00000 0.00000 -0.01181 D332 3.12340 0.00000 0.00002 0.00005 0.00008 3.12348 D333 3.13806 0.00000 0.00004 0.00007 0.00011 3.13817 D334 -0.00992 0.00000 0.00007 0.00012 0.00019 -0.00973 D335 3.13968 0.00000 -0.00002 -0.00003 -0.00005 3.13963 D336 0.03470 0.00000 0.00001 0.00000 0.00000 0.03470 D337 0.00433 -0.00001 -0.00006 -0.00001 -0.00008 0.00426 D338 -3.10065 -0.00001 -0.00004 0.00001 -0.00002 -3.10067 D339 1.19812 -0.00001 0.00002 -0.00039 -0.00037 1.19775 D340 -2.97326 -0.00001 0.00000 -0.00035 -0.00035 -2.97361 D341 -0.90445 -0.00001 0.00001 -0.00035 -0.00034 -0.90479 D342 -1.95002 0.00000 0.00007 -0.00041 -0.00035 -1.95037 D343 0.16178 0.00000 0.00005 -0.00037 -0.00032 0.16146 D344 2.23059 0.00000 0.00006 -0.00037 -0.00031 2.23028 D345 0.03174 0.00000 0.00001 -0.00003 -0.00003 0.03172 D346 -3.13345 0.00000 0.00001 0.00001 0.00002 -3.13343 D347 -3.08421 0.00000 0.00005 -0.00008 -0.00003 -3.08424 D348 0.03378 0.00000 0.00005 -0.00004 0.00002 0.03380 D349 1.27368 0.00000 0.00009 0.00032 0.00040 1.27408 D350 -2.91754 0.00001 0.00008 0.00034 0.00042 -2.91712 D351 -0.82431 0.00000 0.00010 0.00031 0.00041 -0.82390 D352 -1.89527 0.00000 0.00004 0.00037 0.00041 -1.89486 D353 0.19669 0.00000 0.00004 0.00039 0.00043 0.19712 D354 2.28992 0.00000 0.00005 0.00036 0.00042 2.29034 D355 -3.13031 0.00000 0.00000 -0.00005 -0.00004 -3.13036 D356 0.03405 0.00000 0.00000 -0.00013 -0.00013 0.03392 D357 0.04500 0.00000 0.00004 -0.00009 -0.00004 0.04495 D358 -3.07383 0.00000 0.00005 -0.00017 -0.00013 -3.07396 D359 1.00023 0.00000 0.00001 0.00013 0.00014 1.00037 D360 3.09605 0.00000 0.00002 0.00011 0.00012 3.09617 D361 -1.09202 0.00000 0.00001 0.00013 0.00014 -1.09188 D362 -2.17703 0.00000 -0.00004 0.00017 0.00013 -2.17690 D363 -0.08121 0.00000 -0.00003 0.00015 0.00012 -0.08109 D364 2.01390 0.00000 -0.00003 0.00017 0.00014 2.01404 D365 0.03292 -0.00001 -0.00001 -0.00009 -0.00011 0.03281 D366 -3.14131 0.00000 0.00004 0.00004 0.00008 -3.14123 D367 -3.06196 -0.00001 -0.00007 -0.00011 -0.00018 -3.06215 D368 0.04700 -0.00001 -0.00002 0.00002 0.00000 0.04700 D369 1.22182 -0.00001 0.00009 -0.00036 -0.00028 1.22154 D370 -2.95699 -0.00001 0.00008 -0.00037 -0.00029 -2.95728 D371 -0.88559 0.00000 0.00009 -0.00036 -0.00027 -0.88587 D372 -1.96865 0.00000 0.00015 -0.00034 -0.00020 -1.96885 D373 0.13572 0.00000 0.00014 -0.00035 -0.00021 0.13551 D374 2.20711 0.00000 0.00015 -0.00034 -0.00019 2.20692 D375 -0.90710 0.00000 -0.00062 -0.00146 -0.00208 -0.90918 D376 1.17088 0.00000 -0.00062 -0.00147 -0.00209 1.16879 D377 -3.01410 0.00000 -0.00060 -0.00141 -0.00201 -3.01611 D378 2.24109 0.00000 -0.00065 -0.00151 -0.00216 2.23893 D379 -1.96412 0.00000 -0.00065 -0.00152 -0.00217 -1.96629 D380 0.13408 0.00000 -0.00063 -0.00146 -0.00209 0.13199 D381 -0.02852 0.00000 -0.00002 -0.00005 -0.00007 -0.02860 D382 3.07754 0.00000 -0.00003 -0.00010 -0.00012 3.07741 D383 -3.13314 -0.00001 0.00000 -0.00002 -0.00002 -3.13317 D384 -0.02708 -0.00001 0.00000 -0.00007 -0.00007 -0.02716 D385 -0.00541 0.00000 0.00002 0.00007 0.00009 -0.00533 D386 -3.11133 0.00000 0.00002 0.00012 0.00014 -3.11119 D387 -3.12323 0.00000 0.00001 0.00003 0.00004 -3.12320 D388 0.05404 0.00000 0.00002 0.00007 0.00009 0.05413 D389 -0.00798 0.00000 0.00001 0.00006 0.00008 -0.00791 D390 -3.12632 0.00000 -0.00001 0.00011 0.00010 -3.12622 D391 -3.12663 0.00001 0.00002 -0.00002 -0.00001 -3.12664 D392 0.03822 0.00000 0.00000 0.00002 0.00001 0.03823 D393 -0.02606 0.00000 -0.00001 0.00005 0.00004 -0.02602 D394 3.09235 0.00000 0.00001 0.00001 0.00002 3.09237 D395 -3.13470 -0.00001 -0.00006 -0.00008 -0.00014 -3.13485 D396 -0.01629 0.00000 -0.00004 -0.00013 -0.00017 -0.01646 D397 -1.44059 0.00000 -0.00036 -0.00080 -0.00116 -1.44175 D398 0.63881 0.00000 -0.00034 -0.00079 -0.00113 0.63767 D399 2.75673 0.00000 -0.00035 -0.00078 -0.00113 2.75560 D400 1.66413 0.00000 -0.00036 -0.00085 -0.00121 1.66292 D401 -2.53966 0.00000 -0.00035 -0.00083 -0.00118 -2.54084 D402 -0.42174 0.00000 -0.00036 -0.00082 -0.00118 -0.42291 D403 1.73233 0.00000 -0.00059 -0.00159 -0.00219 1.73014 D404 -2.47133 0.00000 -0.00058 -0.00156 -0.00213 -2.47346 D405 -0.35758 0.00000 -0.00058 -0.00155 -0.00212 -0.35970 D406 -1.38513 -0.00001 -0.00061 -0.00155 -0.00216 -1.38729 D407 0.69441 0.00000 -0.00060 -0.00151 -0.00211 0.69230 D408 2.80815 0.00000 -0.00060 -0.00150 -0.00210 2.80605 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007862 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-2.183509D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 06:55:57 2016, MaxMem= 2147483648 cpu: 71.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.95D-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 15 0 -0.512496 0.139429 1.699339 2 15 0 3.397729 0.738646 1.253558 3 14 0 1.678582 -0.751075 1.115058 4 6 0 -1.195525 1.688840 2.481711 5 6 0 -2.514607 1.675153 3.010190 6 6 0 -3.045154 2.864798 3.530466 7 1 0 -4.062353 2.846461 3.922637 8 6 0 -2.331826 4.063245 3.547982 9 6 0 -1.035273 4.053999 3.026922 10 1 0 -0.450529 4.974189 3.026167 11 6 0 -0.456434 2.897906 2.494339 12 6 0 -3.410085 0.457287 3.038243 13 1 0 -3.132098 -0.225193 3.850740 14 1 0 -4.451955 0.762108 3.181675 15 1 0 -3.360699 -0.109632 2.104699 16 6 0 -2.951680 5.336013 4.076369 17 1 0 -3.373444 5.934684 3.254594 18 1 0 -3.764890 5.118803 4.780417 19 1 0 -2.204583 5.958888 4.585544 20 6 0 0.942427 2.983754 1.951968 21 1 0 0.991148 2.569376 0.942664 22 1 0 1.294190 4.020593 1.917919 23 1 0 1.640018 2.405762 2.572697 24 6 0 -0.871604 -1.175163 2.978614 25 6 0 -1.697612 -2.296726 2.755747 26 6 0 -1.828346 -3.260370 3.768294 27 1 0 -2.466294 -4.125362 3.581814 28 6 0 -1.172696 -3.148341 4.992048 29 6 0 -0.356261 -2.028351 5.195900 30 1 0 0.173899 -1.919251 6.142871 31 6 0 -0.184254 -1.043525 4.220113 32 6 0 -2.487046 -2.527095 1.491903 33 1 0 -2.131231 -1.922888 0.656718 34 1 0 -2.434815 -3.581190 1.194166 35 1 0 -3.544969 -2.277805 1.644936 36 6 0 -1.317789 -4.202681 6.065291 37 1 0 -0.355594 -4.697720 6.262075 38 1 0 -1.652355 -3.757567 7.013061 39 1 0 -2.042807 -4.971150 5.770248 40 6 0 0.737577 0.115553 4.533848 41 1 0 0.194358 1.069001 4.553507 42 1 0 1.214009 -0.032708 5.510191 43 1 0 1.534878 0.215325 3.781918 44 6 0 3.932567 2.413632 0.634951 45 6 0 3.317872 3.162475 -0.391233 46 6 0 3.776783 4.457235 -0.676776 47 1 0 3.288070 5.019358 -1.474532 48 6 0 4.845332 5.034790 0.006644 49 6 0 5.465890 4.273054 1.004467 50 1 0 6.312369 4.695142 1.548283 51 6 0 5.030862 2.987600 1.340496 52 6 0 2.213486 2.626637 -1.264198 53 1 0 1.358040 3.315689 -1.277400 54 1 0 2.566692 2.516393 -2.298407 55 1 0 1.853864 1.650365 -0.932950 56 6 0 5.312297 6.439366 -0.300604 57 1 0 4.955010 7.148848 0.461421 58 1 0 6.409150 6.499425 -0.311369 59 1 0 4.936422 6.777976 -1.274423 60 6 0 5.765145 2.255454 2.445100 61 1 0 6.237450 1.335543 2.074813 62 1 0 6.543306 2.897264 2.876397 63 1 0 5.073549 1.952428 3.243937 64 6 0 4.755651 -0.430386 0.750036 65 6 0 5.183811 -1.404989 1.695152 66 6 0 6.169633 -2.331341 1.331318 67 1 0 6.481574 -3.076303 2.064518 68 6 0 6.773310 -2.319994 0.071554 69 6 0 6.377063 -1.328622 -0.829337 70 1 0 6.846360 -1.285915 -1.813288 71 6 0 5.384439 -0.388667 -0.524016 72 6 0 4.628820 -1.480900 3.102718 73 1 0 3.588819 -1.834748 3.105098 74 1 0 5.231975 -2.165147 3.713382 75 1 0 4.621991 -0.488660 3.573228 76 6 0 7.805009 -3.356442 -0.311169 77 1 0 8.359302 -3.709069 0.568455 78 1 0 7.327378 -4.234967 -0.772541 79 1 0 8.523381 -2.953470 -1.037080 80 6 0 5.037056 0.628237 -1.584931 81 1 0 5.408673 1.625272 -1.318145 82 1 0 5.476039 0.336067 -2.544631 83 1 0 3.954371 0.707765 -1.719233 84 1 0 -5.160173 6.360925 -3.406879 85 6 0 -5.275797 5.474559 -4.043972 86 6 0 -4.713145 4.242878 -3.372274 87 1 0 -4.756352 5.678135 -4.993126 88 1 0 -6.341889 5.348449 -4.275345 89 6 0 -3.735227 4.339141 -2.382612 90 6 0 -5.142987 2.963002 -3.731237 91 6 0 -3.179404 3.216601 -1.749137 92 1 0 -3.399747 5.328512 -2.068508 93 1 0 -5.914261 2.853883 -4.494870 94 6 0 -4.610891 1.807866 -3.149153 95 6 0 -3.608619 1.917805 -2.137154 96 6 0 -2.170825 3.501966 -0.659109 97 6 0 -5.149374 0.474487 -3.628328 98 15 0 -2.982444 0.278839 -1.529066 99 1 0 -1.140153 3.337699 -1.002196 100 1 0 -2.254730 4.545752 -0.330452 101 1 0 -2.305839 2.865348 0.221186 102 1 0 -5.702608 -0.046841 -2.836000 103 1 0 -5.822277 0.620020 -4.482491 104 1 0 -4.332035 -0.195382 -3.931824 105 14 0 -0.939875 0.515562 -0.514138 106 6 0 -4.394542 -0.465963 -0.585396 107 15 0 0.502155 -1.212942 -1.051365 108 6 0 -4.662915 -1.847911 -0.799611 109 6 0 -5.258964 0.272101 0.265461 110 6 0 1.654813 -0.875377 -2.465775 111 6 0 -0.081298 -2.969129 -1.387017 112 6 0 -5.745894 -2.452064 -0.154763 113 6 0 -3.800551 -2.706506 -1.692598 114 6 0 -6.333626 -0.382365 0.885991 115 6 0 -5.079619 1.741385 0.557819 116 6 0 2.801676 -1.716828 -2.558663 117 6 0 1.458941 0.135739 -3.445278 118 6 0 0.047725 -4.028556 -0.447399 119 6 0 -0.681206 -3.248940 -2.649547 120 1 0 -5.929768 -3.513152 -0.329043 121 6 0 -6.594426 -1.740211 0.699418 122 1 0 -2.795016 -2.832587 -1.277520 123 1 0 -4.238342 -3.705224 -1.811833 124 1 0 -3.674243 -2.251771 -2.683028 125 1 0 -6.982707 0.195972 1.544809 126 1 0 -5.387274 2.363180 -0.291891 127 1 0 -5.675096 2.030646 1.432191 128 1 0 -4.033474 1.979737 0.765767 129 6 0 3.701292 -1.534746 -3.612948 130 6 0 3.122571 -2.812874 -1.566609 131 6 0 2.418903 0.292440 -4.456633 132 6 0 0.259080 1.054686 -3.509195 133 6 0 -0.444659 -5.300809 -0.776252 134 6 0 0.728995 -3.902443 0.893168 135 6 0 -1.118158 -4.547987 -2.933855 136 6 0 -0.940481 -2.202181 -3.706247 137 6 0 -7.745609 -2.426691 1.398125 138 1 0 4.573210 -2.186311 -3.666382 139 6 0 3.541941 -0.527137 -4.564523 140 1 0 2.404130 -3.639009 -1.634080 141 1 0 4.129436 -3.202640 -1.748710 142 1 0 3.106334 -2.439460 -0.535216 143 1 0 2.263091 1.076085 -5.198606 144 1 0 0.280677 1.811177 -2.717125 145 1 0 0.238467 1.577754 -4.473417 146 1 0 -0.685693 0.513066 -3.404583 147 1 0 -0.346212 -6.097757 -0.038896 148 6 0 -1.026300 -5.588776 -2.010084 149 1 0 0.292363 -3.120923 1.519401 150 1 0 0.653986 -4.846550 1.446452 151 1 0 1.791116 -3.656223 0.777778 152 1 0 -1.573459 -4.737458 -3.906258 153 1 0 -0.013150 -1.836800 -4.160656 154 1 0 -1.572075 -2.617889 -4.500385 155 1 0 -1.471322 -1.346818 -3.270872 156 1 0 -8.371620 -2.976929 0.681428 157 1 0 -7.380783 -3.156772 2.136024 158 1 0 -8.379560 -1.702156 1.924287 159 6 0 4.575610 -0.305932 -5.642800 160 6 0 -1.564765 -6.964338 -2.326201 161 1 0 5.407997 0.304807 -5.259716 162 1 0 4.999681 -1.257870 -5.988197 163 1 0 4.147331 0.220784 -6.504900 164 1 0 -2.656719 -6.996148 -2.191437 165 1 0 -1.356615 -7.241655 -3.368102 166 1 0 -1.124963 -7.723961 -1.667819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304705 0.0219835 0.0205950 Leave Link 202 at Thu May 12 06:55:57 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4359279062 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= 166 NActive= 166 NUniq= 166 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= -0.4561837462 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.9797441600 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 06:55:57 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2850525083 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 07:12:06 2016, MaxMem= 2147483648 cpu: 7722.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 07:12:07 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000034 0.000017 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu May 12 07:12:33 2016, MaxMem= 2147483648 cpu: 205.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89800979683 DIIS: error= 3.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89800979683 IErMin= 1 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.92D-04 OVMax= 3.92D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 E= -4739.89802162261 Delta-E= -0.000011825770 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802162261 IErMin= 2 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 7.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02 0.998D+00 Coeff: 0.192D-02 0.998D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=6.29D-05 DE=-1.18D-05 OVMax= 1.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 9.83D-01 E= -4739.89802141148 Delta-E= 0.000000211126 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802162261 IErMin= 2 ErrMin= 2.10D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.708D+00 0.295D+00 Coeff: -0.285D-02 0.708D+00 0.295D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.57D-05 DE= 2.11D-07 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 9.93D-01 3.23D-01 E= -4739.89802165833 Delta-E= -0.000000246848 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802165833 IErMin= 4 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.405D+00 0.212D+00 0.386D+00 Coeff: -0.200D-02 0.405D+00 0.212D+00 0.386D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=1.17D-05 DE=-2.47D-07 OVMax= 3.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.26D-08 CP: 1.00D+00 9.94D-01 3.59D-01 4.83D-01 E= -4739.89802167154 Delta-E= -0.000000013213 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802167154 IErMin= 5 ErrMin= 7.08D-07 ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.199D+00 0.116D+00 0.298D+00 0.388D+00 Coeff: -0.102D-02 0.199D+00 0.116D+00 0.298D+00 0.388D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=5.07D-06 DE=-1.32D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.94D-01 3.48D-01 5.32D-01 4.58D-01 E= -4739.89802167330 Delta-E= -0.000000001764 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802167330 IErMin= 6 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03 0.699D-01 0.455D-01 0.151D+00 0.304D+00 0.430D+00 Coeff: -0.380D-03 0.699D-01 0.455D-01 0.151D+00 0.304D+00 0.430D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.36D-06 DE=-1.76D-09 OVMax= 6.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 9.94D-01 3.56D-01 5.23D-01 5.64D-01 CP: 4.54D-01 E= -4739.89802167397 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802167397 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.144D-01 0.122D-01 0.573D-01 0.156D+00 0.335D+00 Coeff-Com: 0.425D+00 Coeff: -0.100D-03 0.144D-01 0.122D-01 0.573D-01 0.156D+00 0.335D+00 Coeff: 0.425D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=9.65D-07 DE=-6.62D-10 OVMax= 2.66D-06 SCF Done: E(RB97D) = -4739.89802167 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0031 KE= 4.725049562460D+03 PE=-4.486274534386D+04 EE= 1.852681801557D+04 Leave Link 502 at Thu May 12 07:21:59 2016, MaxMem= 2147483648 cpu: 4477.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 07:22:03 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 07:22:03 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 07:24:50 2016, MaxMem= 2147483648 cpu: 1331.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57965257D-01-4.24105926D-01-1.13092285D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028925 0.000008148 -0.000002845 2 15 -0.000012780 -0.000044723 -0.000005302 3 14 -0.000011326 0.000003438 -0.000008196 4 6 0.000028256 0.000008056 -0.000025821 5 6 -0.000019093 -0.000002678 -0.000002332 6 6 0.000003351 0.000005654 0.000009384 7 1 0.000011573 0.000002652 -0.000005638 8 6 0.000014003 -0.000004945 -0.000017825 9 6 -0.000011707 0.000000022 0.000013368 10 1 -0.000001192 -0.000004340 0.000003037 11 6 -0.000020956 0.000011111 0.000005370 12 6 -0.000001030 0.000001953 0.000038379 13 1 -0.000004387 0.000006802 -0.000013921 14 1 0.000001156 -0.000003043 -0.000002318 15 1 -0.000001425 0.000005163 -0.000008353 16 6 0.000006635 -0.000004128 -0.000003024 17 1 0.000002869 0.000002945 0.000001951 18 1 0.000000659 0.000006183 -0.000001570 19 1 -0.000000145 0.000002190 -0.000000485 20 6 -0.000003043 -0.000010590 0.000005328 21 1 0.000005253 0.000009584 -0.000000650 22 1 0.000007540 -0.000004010 -0.000009650 23 1 0.000010829 -0.000006397 -0.000005620 24 6 -0.000001316 0.000003098 -0.000010032 25 6 0.000000491 -0.000018409 0.000029916 26 6 0.000009441 0.000002497 0.000016810 27 1 0.000001855 0.000004869 -0.000001872 28 6 -0.000002460 -0.000001364 -0.000015778 29 6 -0.000000130 -0.000001051 -0.000007285 30 1 -0.000005131 -0.000002837 -0.000006391 31 6 -0.000001006 -0.000005619 0.000010979 32 6 -0.000003522 0.000014156 0.000012206 33 1 -0.000001153 -0.000001373 -0.000014022 34 1 -0.000004156 0.000000936 -0.000000433 35 1 0.000008621 0.000003758 -0.000008895 36 6 -0.000002767 0.000004075 -0.000004997 37 1 -0.000003452 0.000003396 0.000004604 38 1 -0.000004567 -0.000002304 0.000000845 39 1 0.000000639 0.000000295 0.000002450 40 6 -0.000002062 0.000012402 0.000009657 41 1 0.000013164 -0.000009283 0.000003339 42 1 0.000000602 0.000003294 0.000000537 43 1 -0.000005863 -0.000004426 0.000009388 44 6 0.000003585 -0.000010718 0.000018722 45 6 0.000012234 0.000010270 -0.000004513 46 6 0.000002501 -0.000002219 -0.000006879 47 1 0.000004507 -0.000003991 0.000005613 48 6 -0.000005284 -0.000013267 0.000004058 49 6 -0.000004255 -0.000006320 -0.000003058 50 1 -0.000003052 -0.000003578 -0.000003804 51 6 0.000008282 0.000019716 -0.000013834 52 6 -0.000000010 -0.000002004 0.000009794 53 1 0.000002318 -0.000000524 0.000001100 54 1 -0.000001016 -0.000001342 -0.000001154 55 1 -0.000000147 -0.000001978 -0.000005587 56 6 0.000000156 -0.000010229 -0.000000302 57 1 0.000005920 0.000000407 -0.000002691 58 1 0.000001797 0.000000485 -0.000001211 59 1 0.000003721 0.000000568 0.000001140 60 6 -0.000001786 0.000002586 -0.000001899 61 1 -0.000000134 -0.000002478 0.000001194 62 1 0.000000050 -0.000006962 0.000003552 63 1 0.000005033 -0.000002689 -0.000002446 64 6 0.000011965 0.000040512 0.000011997 65 6 0.000001721 -0.000012240 -0.000013645 66 6 0.000003053 -0.000004646 -0.000009293 67 1 -0.000000557 0.000003746 -0.000002725 68 6 -0.000015563 -0.000001556 0.000011260 69 6 -0.000004553 -0.000008676 0.000000146 70 1 -0.000002723 -0.000004116 0.000008516 71 6 0.000016417 -0.000006201 -0.000000086 72 6 0.000007550 0.000001180 0.000006739 73 1 -0.000000345 -0.000001010 -0.000002588 74 1 -0.000003555 0.000000356 0.000002189 75 1 -0.000005922 -0.000006041 -0.000000411 76 6 -0.000006061 0.000004386 0.000006215 77 1 -0.000002379 -0.000005332 -0.000002627 78 1 0.000001149 -0.000001943 -0.000001483 79 1 0.000001169 -0.000007075 -0.000000647 80 6 -0.000003906 0.000004113 0.000004731 81 1 -0.000003904 -0.000009662 -0.000000051 82 1 -0.000000356 -0.000001686 -0.000006069 83 1 0.000001095 0.000000778 -0.000001902 84 1 0.000002068 0.000002846 -0.000004182 85 6 0.000003671 -0.000003884 0.000005354 86 6 0.000002894 -0.000012318 0.000004380 87 1 -0.000000532 0.000002105 -0.000000030 88 1 0.000002495 0.000004879 -0.000002543 89 6 0.000000942 0.000007099 -0.000002859 90 6 0.000005708 0.000013930 -0.000005330 91 6 -0.000004231 0.000003670 -0.000006401 92 1 -0.000000466 -0.000005856 -0.000005593 93 1 0.000006176 0.000002982 0.000005552 94 6 -0.000001367 0.000007074 0.000009867 95 6 -0.000010713 -0.000005070 -0.000007583 96 6 0.000004760 0.000000786 -0.000003394 97 6 0.000000379 0.000006579 -0.000007707 98 15 -0.000010250 0.000015653 -0.000004030 99 1 -0.000000724 0.000000268 0.000003580 100 1 0.000005308 -0.000003059 0.000003553 101 1 -0.000003265 0.000004940 0.000003746 102 1 0.000002356 0.000002545 0.000001239 103 1 0.000001837 -0.000002813 0.000001074 104 1 -0.000006613 -0.000000825 -0.000000220 105 14 0.000093533 -0.000039769 -0.000005980 106 6 -0.000016742 0.000012179 0.000012266 107 15 -0.000055345 0.000029891 0.000007648 108 6 -0.000016374 -0.000000247 0.000029746 109 6 0.000011106 -0.000018553 -0.000007938 110 6 0.000009122 0.000008786 0.000015339 111 6 0.000008637 0.000020574 0.000016470 112 6 -0.000008556 0.000002791 -0.000011054 113 6 0.000001243 -0.000002614 0.000002622 114 6 -0.000003771 -0.000012884 0.000003595 115 6 -0.000004457 0.000019825 -0.000025565 116 6 0.000024551 -0.000001427 -0.000018247 117 6 -0.000002096 -0.000009347 0.000014491 118 6 -0.000021848 -0.000011313 -0.000009683 119 6 -0.000001617 -0.000004908 -0.000011960 120 1 0.000000363 0.000009576 0.000001221 121 6 0.000008321 0.000008852 0.000000548 122 1 -0.000002303 -0.000003377 -0.000008389 123 1 0.000004056 0.000001520 -0.000002953 124 1 -0.000003063 -0.000004839 -0.000007566 125 1 0.000002875 -0.000001992 -0.000008121 126 1 0.000004521 -0.000000639 0.000014545 127 1 0.000003121 0.000005358 0.000000723 128 1 0.000003297 -0.000003930 0.000001573 129 6 0.000004131 0.000011305 0.000005485 130 6 -0.000010240 -0.000029628 -0.000014398 131 6 0.000025538 -0.000008937 -0.000013737 132 6 -0.000002877 0.000020949 -0.000002732 133 6 -0.000017025 -0.000007470 -0.000012860 134 6 0.000005114 -0.000001061 0.000005431 135 6 0.000000028 -0.000006540 0.000005044 136 6 0.000013408 -0.000011417 -0.000012062 137 6 0.000003946 0.000008038 -0.000002716 138 1 -0.000010418 -0.000000188 -0.000001450 139 6 -0.000014075 0.000014249 0.000007990 140 1 0.000009459 0.000009165 0.000005717 141 1 -0.000007026 -0.000001248 0.000005941 142 1 0.000003544 0.000000676 0.000000266 143 1 0.000002584 -0.000010042 0.000003369 144 1 0.000003307 -0.000004295 -0.000004735 145 1 -0.000005645 -0.000005087 0.000005368 146 1 -0.000008962 -0.000006954 -0.000001623 147 1 0.000000948 0.000003600 -0.000008689 148 6 0.000001475 0.000013124 0.000009340 149 1 0.000000991 0.000004184 -0.000002015 150 1 0.000001065 0.000005844 0.000001895 151 1 0.000000606 0.000002869 0.000009072 152 1 0.000000532 -0.000001235 0.000011950 153 1 -0.000014604 -0.000004792 0.000008594 154 1 0.000001991 0.000005735 -0.000005262 155 1 -0.000005882 0.000014180 -0.000001718 156 1 -0.000003286 0.000004387 0.000002490 157 1 -0.000003928 0.000002607 -0.000002269 158 1 -0.000001545 0.000001038 0.000002013 159 6 -0.000008727 -0.000010285 0.000000415 160 6 0.000002763 0.000005032 -0.000000512 161 1 -0.000003571 -0.000002789 0.000001861 162 1 0.000003459 0.000000540 -0.000001974 163 1 0.000004952 -0.000002955 -0.000001485 164 1 -0.000000968 -0.000001342 0.000004074 165 1 -0.000008214 -0.000001160 0.000001759 166 1 -0.000003907 -0.000000915 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093533 RMS 0.000010084 Leave Link 716 at Thu May 12 07:24:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000058464 RMS 0.000008424 Search for a local minimum. Step number 36 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84241D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -6.80D-07 DEPred=-2.18D-07 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.57D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00041 0.00239 0.00436 0.00529 0.00531 Eigenvalues --- 0.00538 0.00546 0.00561 0.00573 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00581 0.00585 Eigenvalues --- 0.00588 0.00597 0.00597 0.00602 0.00609 Eigenvalues --- 0.00611 0.00631 0.00637 0.00672 0.00804 Eigenvalues --- 0.00859 0.01003 0.01117 0.01155 0.01168 Eigenvalues --- 0.01186 0.01197 0.01211 0.01235 0.01252 Eigenvalues --- 0.01255 0.01265 0.01276 0.01286 0.01299 Eigenvalues --- 0.01316 0.01326 0.01336 0.01366 0.01377 Eigenvalues --- 0.01400 0.01410 0.01430 0.01449 0.01459 Eigenvalues --- 0.01465 0.01468 0.01469 0.01474 0.01486 Eigenvalues --- 0.01509 0.01517 0.01566 0.01684 0.01709 Eigenvalues --- 0.01730 0.01758 0.01788 0.01811 0.01835 Eigenvalues --- 0.01896 0.01903 0.01905 0.01911 0.01932 Eigenvalues --- 0.01943 0.01969 0.01993 0.02028 0.02028 Eigenvalues --- 0.02029 0.02030 0.02031 0.02033 0.02034 Eigenvalues --- 0.02034 0.02035 0.02036 0.02038 0.02038 Eigenvalues --- 0.02046 0.02049 0.02051 0.02051 0.02056 Eigenvalues --- 0.02060 0.02061 0.02063 0.02064 0.02069 Eigenvalues --- 0.02076 0.02079 0.02130 0.02678 0.03095 Eigenvalues --- 0.03324 0.03333 0.03903 0.04120 0.04265 Eigenvalues --- 0.05015 0.05499 0.06007 0.06486 0.06619 Eigenvalues --- 0.06892 0.06949 0.06965 0.06980 0.06985 Eigenvalues --- 0.07023 0.07041 0.07051 0.07053 0.07057 Eigenvalues --- 0.07059 0.07064 0.07065 0.07066 0.07068 Eigenvalues --- 0.07070 0.07074 0.07082 0.07086 0.07091 Eigenvalues --- 0.07095 0.07107 0.07121 0.07127 0.07134 Eigenvalues --- 0.07138 0.07143 0.07146 0.07148 0.07148 Eigenvalues --- 0.07149 0.07153 0.07163 0.07164 0.07179 Eigenvalues --- 0.07180 0.07184 0.07188 0.07197 0.07213 Eigenvalues --- 0.07216 0.07227 0.07246 0.07262 0.07290 Eigenvalues --- 0.07399 0.07406 0.07483 0.07779 0.08260 Eigenvalues --- 0.08449 0.09791 0.10272 0.10859 0.11932 Eigenvalues --- 0.11983 0.12666 0.13213 0.14664 0.15328 Eigenvalues --- 0.15629 0.15751 0.15816 0.15920 0.15965 Eigenvalues --- 0.15975 0.15982 0.15989 0.15993 0.15993 Eigenvalues --- 0.15996 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 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 0.16005 0.16006 0.16011 0.16015 Eigenvalues --- 0.16020 0.16027 0.16032 0.16041 0.16052 Eigenvalues --- 0.16071 0.16137 0.16155 0.16226 0.16415 Eigenvalues --- 0.16542 0.16984 0.17260 0.17714 0.18387 Eigenvalues --- 0.19126 0.20842 0.21140 0.21177 0.21339 Eigenvalues --- 0.21466 0.21654 0.21956 0.22242 0.23082 Eigenvalues --- 0.23336 0.23417 0.23429 0.23445 0.23458 Eigenvalues --- 0.23466 0.23467 0.23471 0.23474 0.23481 Eigenvalues --- 0.23486 0.23492 0.23497 0.23509 0.23565 Eigenvalues --- 0.23634 0.23876 0.23981 0.24398 0.24743 Eigenvalues --- 0.24773 0.24859 0.24924 0.24950 0.24967 Eigenvalues --- 0.24971 0.24980 0.24983 0.24988 0.24990 Eigenvalues --- 0.24991 0.24992 0.24994 0.24995 0.24995 Eigenvalues --- 0.24997 0.24997 0.24998 0.24999 0.25013 Eigenvalues --- 0.25139 0.25179 0.25465 0.25850 0.26267 Eigenvalues --- 0.27143 0.27674 0.29179 0.30197 0.30289 Eigenvalues --- 0.30398 0.30544 0.30593 0.30621 0.30664 Eigenvalues --- 0.30774 0.30828 0.30895 0.30926 0.30933 Eigenvalues --- 0.30941 0.30943 0.30957 0.30988 0.31014 Eigenvalues --- 0.31027 0.31075 0.31098 0.31148 0.31270 Eigenvalues --- 0.31480 0.31891 0.32289 0.32405 0.33234 Eigenvalues --- 0.33281 0.33297 0.33307 0.33314 0.33335 Eigenvalues --- 0.33341 0.33359 0.33393 0.33435 0.33474 Eigenvalues --- 0.33487 0.33507 0.33510 0.33520 0.33569 Eigenvalues --- 0.33575 0.33582 0.33587 0.33591 0.33598 Eigenvalues --- 0.33621 0.33625 0.33630 0.33642 0.33653 Eigenvalues --- 0.33653 0.33654 0.33657 0.33671 0.33676 Eigenvalues --- 0.33684 0.33694 0.33703 0.33711 0.33714 Eigenvalues --- 0.33721 0.33725 0.33728 0.33734 0.33740 Eigenvalues --- 0.33741 0.33744 0.33748 0.33754 0.33759 Eigenvalues --- 0.33762 0.33769 0.33769 0.33779 0.33786 Eigenvalues --- 0.33797 0.33812 0.33816 0.33822 0.33839 Eigenvalues --- 0.33881 0.33919 0.33938 0.33965 0.33971 Eigenvalues --- 0.34012 0.34023 0.34054 0.34091 0.34195 Eigenvalues --- 0.34241 0.34354 0.34405 0.34429 0.34446 Eigenvalues --- 0.34453 0.34464 0.34470 0.34473 0.34474 Eigenvalues --- 0.34477 0.34480 0.34509 0.34524 0.34531 Eigenvalues --- 0.34537 0.34542 0.34585 0.34634 0.34784 Eigenvalues --- 0.35658 0.36182 0.36970 0.37662 0.38048 Eigenvalues --- 0.38873 0.38895 0.39161 0.39373 0.39515 Eigenvalues --- 0.39672 0.39780 0.39872 0.40215 0.40546 Eigenvalues --- 0.40653 0.41161 0.41833 0.42151 0.42358 Eigenvalues --- 0.42416 0.42449 0.42707 0.42732 0.43090 Eigenvalues --- 0.43600 0.44013 0.44073 0.44127 0.44210 Eigenvalues --- 0.44225 0.44363 0.44475 0.44546 0.44580 Eigenvalues --- 0.44611 0.44654 0.44685 0.44697 0.44759 Eigenvalues --- 0.44994 0.45178 0.45241 0.45254 0.45325 Eigenvalues --- 0.45353 0.45436 0.45477 0.45508 0.46652 Eigenvalues --- 0.47500 0.51169 0.54349 0.56939 0.66191 Eigenvalues --- 0.80795 0.82493 0.88174 0.94936 1.04576 Eigenvalues --- 1.10022 1.19862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.61569600D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.80D-07 SmlDif= 1.00D-05 RMS Error= 0.1646822455D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.82372 0.28397 -0.14912 -0.11511 0.15655 Iteration 1 RMS(Cart)= 0.00053261 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.47D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60380 -0.00001 -0.00003 0.00011 0.00008 4.60389 R2 3.52489 -0.00001 -0.00001 -0.00002 -0.00003 3.52486 R3 3.53215 0.00002 0.00003 -0.00005 -0.00002 3.53213 R4 4.31901 0.00000 0.00000 -0.00003 -0.00004 4.31897 R5 4.30672 -0.00001 -0.00002 0.00005 0.00003 4.30675 R6 3.52235 0.00000 0.00002 -0.00007 -0.00006 3.52229 R7 3.51719 -0.00002 -0.00001 -0.00007 -0.00008 3.51711 R8 4.73967 -0.00001 0.00005 -0.00007 -0.00003 4.73964 R9 2.68544 0.00002 0.00000 0.00003 0.00003 2.68547 R10 2.67799 -0.00001 -0.00001 0.00000 -0.00001 2.67798 R11 2.65062 0.00000 -0.00001 0.00000 -0.00001 2.65061 R12 2.85709 0.00000 -0.00001 0.00001 0.00000 2.85709 R13 2.06043 -0.00001 -0.00001 -0.00001 -0.00002 2.06041 R14 2.63576 0.00000 0.00000 -0.00002 -0.00001 2.63574 R15 2.64064 -0.00002 -0.00001 -0.00002 -0.00004 2.64061 R16 2.85552 0.00000 0.00000 0.00000 0.00000 2.85552 R17 2.06030 -0.00001 0.00000 0.00000 -0.00001 2.06029 R18 2.64241 -0.00001 0.00000 -0.00002 -0.00002 2.64239 R19 2.83984 0.00002 0.00001 -0.00003 -0.00002 2.83983 R20 2.07286 -0.00001 -0.00001 -0.00001 -0.00002 2.07284 R21 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R22 2.06607 0.00001 0.00000 0.00002 0.00002 2.06608 R23 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 R24 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R25 2.07473 0.00000 0.00000 0.00000 0.00000 2.07473 R26 2.06385 0.00000 -0.00001 0.00000 -0.00001 2.06385 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07527 0.00001 0.00000 0.00001 0.00001 2.07528 R29 2.66569 0.00000 0.00000 0.00001 0.00002 2.66571 R30 2.69317 0.00003 -0.00001 0.00005 0.00005 2.69322 R31 2.65300 -0.00001 -0.00001 -0.00001 -0.00002 2.65298 R32 2.84940 0.00001 0.00000 0.00000 0.00000 2.84940 R33 2.06142 0.00000 0.00000 0.00000 -0.00001 2.06141 R34 2.63209 -0.00003 0.00000 -0.00004 -0.00004 2.63205 R35 2.64730 -0.00001 -0.00001 -0.00001 -0.00002 2.64729 R36 2.85626 0.00000 0.00000 0.00000 0.00000 2.85626 R37 2.06121 -0.00001 0.00000 -0.00001 -0.00001 2.06120 R38 2.63996 0.00000 0.00000 -0.00002 -0.00002 2.63994 R39 2.86071 0.00001 0.00000 0.00000 0.00000 2.86071 R40 2.06076 0.00001 0.00000 0.00001 0.00002 2.06078 R41 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 R42 2.07420 -0.00001 -0.00001 0.00000 -0.00001 2.07419 R43 2.07836 0.00000 0.00000 -0.00001 0.00000 2.07836 R44 2.07726 0.00000 -0.00001 0.00001 0.00000 2.07726 R45 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R46 2.07400 -0.00001 -0.00001 -0.00002 -0.00002 2.07397 R47 2.07200 0.00000 0.00000 0.00001 0.00000 2.07200 R48 2.07959 -0.00001 -0.00001 0.00000 -0.00001 2.07959 R49 2.66691 0.00000 0.00000 0.00000 0.00000 2.66691 R50 2.69476 0.00000 0.00000 0.00000 0.00000 2.69476 R51 2.65137 -0.00001 -0.00001 -0.00002 -0.00002 2.65135 R52 2.84644 0.00000 0.00000 0.00000 0.00000 2.84645 R53 2.06252 -0.00001 0.00000 -0.00001 -0.00001 2.06251 R54 2.63373 -0.00001 -0.00001 -0.00002 -0.00002 2.63371 R55 2.64628 -0.00001 -0.00001 0.00000 -0.00001 2.64627 R56 2.85673 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06181 -0.00001 0.00000 -0.00001 -0.00001 2.06180 R58 2.64194 -0.00001 0.00000 -0.00002 -0.00002 2.64192 R59 2.86302 0.00000 0.00000 -0.00001 -0.00001 2.86301 R60 2.07591 0.00000 0.00000 0.00001 0.00000 2.07591 R61 2.07569 0.00000 0.00000 0.00001 0.00000 2.07569 R62 2.06332 0.00000 0.00000 0.00001 0.00000 2.06332 R63 2.08016 0.00000 0.00000 0.00000 0.00000 2.08016 R64 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R65 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R68 2.07721 0.00000 0.00000 0.00000 0.00000 2.07721 R69 2.69007 0.00000 0.00000 0.00000 0.00000 2.69007 R70 2.68602 0.00000 -0.00001 0.00001 0.00000 2.68602 R71 2.64720 -0.00001 -0.00001 -0.00001 -0.00002 2.64718 R72 2.86281 0.00000 0.00000 0.00000 0.00000 2.86281 R73 2.06132 -0.00001 0.00000 0.00000 -0.00001 2.06132 R74 2.63991 -0.00002 -0.00001 -0.00002 -0.00003 2.63989 R75 2.63983 -0.00001 -0.00001 0.00000 -0.00001 2.63982 R76 2.85662 0.00000 0.00000 -0.00001 -0.00001 2.85661 R77 2.06164 -0.00001 0.00000 -0.00001 -0.00001 2.06163 R78 2.64699 -0.00001 0.00000 -0.00001 -0.00002 2.64698 R79 2.85362 0.00001 0.00000 0.00000 0.00000 2.85362 R80 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R81 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R82 2.07523 0.00000 -0.00001 0.00001 0.00000 2.07523 R83 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07474 0.00000 0.00000 0.00001 0.00000 2.07474 R86 2.07298 -0.00001 -0.00001 0.00000 -0.00001 2.07297 R87 2.06931 0.00000 0.00000 0.00001 0.00001 2.06932 R88 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R89 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R90 2.85642 0.00000 0.00000 0.00000 0.00000 2.85642 R91 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 R92 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 R93 2.63549 -0.00001 0.00000 -0.00001 -0.00001 2.63548 R94 2.64001 -0.00002 -0.00001 -0.00002 -0.00003 2.63998 R95 2.65258 0.00000 -0.00001 -0.00002 -0.00002 2.65255 R96 2.06150 -0.00001 -0.00001 -0.00001 -0.00001 2.06149 R97 2.06137 -0.00001 0.00000 -0.00001 -0.00001 2.06136 R98 2.64311 0.00000 0.00000 -0.00001 0.00000 2.64310 R99 2.68690 0.00000 0.00000 0.00000 0.00000 2.68690 R100 2.85769 0.00001 0.00000 0.00001 0.00000 2.85769 R101 2.69958 0.00000 0.00000 -0.00001 -0.00001 2.69957 R102 2.86434 0.00000 0.00000 0.00000 0.00000 2.86434 R103 3.50903 0.00000 0.00001 -0.00002 0.00000 3.50903 R104 2.07610 0.00000 -0.00001 0.00001 0.00000 2.07610 R105 2.07401 0.00000 0.00000 0.00000 -0.00001 2.07400 R106 2.06874 0.00000 0.00002 -0.00001 0.00000 2.06874 R107 2.07495 0.00000 -0.00001 0.00001 0.00001 2.07495 R108 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R109 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R110 4.33329 0.00004 0.00009 0.00012 0.00021 4.33350 R111 3.50454 0.00001 0.00001 0.00002 0.00003 3.50458 R112 4.37331 -0.00005 -0.00011 -0.00004 -0.00015 4.37317 R113 2.69092 0.00002 0.00000 0.00001 0.00001 2.69093 R114 2.68309 -0.00003 -0.00001 -0.00002 -0.00003 2.68306 R115 3.50651 0.00001 0.00002 -0.00004 -0.00002 3.50649 R116 3.55413 -0.00002 0.00001 -0.00013 -0.00012 3.55401 R117 2.64134 -0.00001 0.00000 -0.00001 -0.00002 2.64133 R118 2.85235 0.00002 0.00001 0.00002 0.00002 2.85237 R119 2.65120 0.00000 0.00000 0.00000 0.00000 2.65120 R120 2.85119 0.00001 0.00001 0.00001 0.00002 2.85121 R121 2.69375 0.00002 0.00001 0.00003 0.00004 2.69378 R122 2.68590 0.00000 -0.00001 0.00000 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0.00000 0.00051 -0.00079 -0.00027 -2.47373 D405 -0.35970 0.00000 0.00051 -0.00078 -0.00027 -0.35997 D406 -1.38729 0.00000 0.00052 -0.00083 -0.00032 -1.38761 D407 0.69230 0.00000 0.00051 -0.00082 -0.00031 0.69199 D408 2.80605 0.00000 0.00050 -0.00081 -0.00030 2.80575 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002470 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.197121D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 07:24:59 2016, MaxMem= 2147483648 cpu: 63.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.97D-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 15 0 -0.512391 0.139188 1.699359 2 15 0 3.397824 0.738227 1.253347 3 14 0 1.678603 -0.751426 1.114751 4 6 0 -1.195082 1.688670 2.481854 5 6 0 -2.514058 1.675200 3.010648 6 6 0 -3.044324 2.864951 3.530955 7 1 0 -4.061432 2.846777 3.923342 8 6 0 -2.330836 4.063297 3.548226 9 6 0 -1.034369 4.053811 3.027007 10 1 0 -0.449482 4.973904 3.026139 11 6 0 -0.455811 2.897624 2.494348 12 6 0 -3.409679 0.457450 3.039057 13 1 0 -3.131238 -0.225274 3.851179 14 1 0 -4.451420 0.762354 3.183253 15 1 0 -3.360971 -0.109225 2.105320 16 6 0 -2.950410 5.336209 4.076591 17 1 0 -3.372160 5.934900 3.254824 18 1 0 -3.763583 5.119196 4.780743 19 1 0 -2.203148 5.958988 4.585639 20 6 0 0.942963 2.983214 1.951736 21 1 0 0.991335 2.569150 0.942291 22 1 0 1.295064 4.019943 1.917919 23 1 0 1.640529 2.404781 2.572089 24 6 0 -0.871561 -1.175546 2.978453 25 6 0 -1.697725 -2.296973 2.755424 26 6 0 -1.828526 -3.260820 3.767755 27 1 0 -2.466581 -4.125691 3.581102 28 6 0 -1.172824 -3.149144 4.991490 29 6 0 -0.356269 -2.029289 5.195555 30 1 0 0.173916 -1.920463 6.142535 31 6 0 -0.184168 -1.044267 4.219996 32 6 0 -2.487229 -2.526944 1.491552 33 1 0 -2.130823 -1.923234 0.656248 34 1 0 -2.435862 -3.581152 1.194071 35 1 0 -3.544959 -2.276729 1.644373 36 6 0 -1.318016 -4.203683 6.064522 37 1 0 -0.355821 -4.698700 6.261352 38 1 0 -1.652738 -3.758762 7.012328 39 1 0 -2.042952 -4.972139 5.769244 40 6 0 0.737873 0.114568 4.534015 41 1 0 0.194954 1.068174 4.553552 42 1 0 1.214008 -0.033847 5.510482 43 1 0 1.535402 0.214084 3.782298 44 6 0 3.932629 2.413280 0.634987 45 6 0 3.318020 3.162131 -0.391244 46 6 0 3.776871 4.456916 -0.676702 47 1 0 3.288216 5.019033 -1.474490 48 6 0 4.845301 5.034506 0.006851 49 6 0 5.465809 4.272772 1.004699 50 1 0 6.312215 4.694894 1.548591 51 6 0 5.030838 2.987288 1.340634 52 6 0 2.213721 2.626284 -1.264318 53 1 0 1.358063 3.315082 -1.277153 54 1 0 2.566863 2.516598 -2.298609 55 1 0 1.854428 1.649759 -0.933452 56 6 0 5.312239 6.439108 -0.300323 57 1 0 4.954874 7.148561 0.461693 58 1 0 6.409090 6.499209 -0.311009 59 1 0 4.936422 6.777734 -1.274159 60 6 0 5.765064 2.255118 2.445255 61 1 0 6.237402 1.335226 2.074966 62 1 0 6.543187 2.896917 2.876636 63 1 0 5.073414 1.952047 3.244027 64 6 0 4.755898 -0.430640 0.749998 65 6 0 5.183832 -1.405397 1.695056 66 6 0 6.169545 -2.331854 1.331231 67 1 0 6.481319 -3.076915 2.064395 68 6 0 6.773309 -2.320505 0.071525 69 6 0 6.377325 -1.328976 -0.829298 70 1 0 6.846730 -1.286249 -1.813189 71 6 0 5.384851 -0.388875 -0.523972 72 6 0 4.628708 -1.481353 3.102568 73 1 0 3.588717 -1.835228 3.104847 74 1 0 5.231833 -2.165573 3.713291 75 1 0 4.621786 -0.489111 3.573072 76 6 0 7.804849 -3.357101 -0.311211 77 1 0 8.358945 -3.709981 0.568435 78 1 0 7.327105 -4.235455 -0.772791 79 1 0 8.523408 -2.954168 -1.036962 80 6 0 5.037700 0.628184 -1.584816 81 1 0 5.409354 1.625147 -1.317829 82 1 0 5.476828 0.336126 -2.544490 83 1 0 3.955044 0.707824 -1.719263 84 1 0 -5.160559 6.361379 -3.405602 85 6 0 -5.276481 5.475046 -4.042688 86 6 0 -4.713625 4.243304 -3.371276 87 1 0 -4.757405 5.678640 -4.992039 88 1 0 -6.342671 5.349001 -4.273646 89 6 0 -3.735345 4.339463 -2.381967 90 6 0 -5.143615 2.963482 -3.730198 91 6 0 -3.179381 3.216858 -1.748756 92 1 0 -3.399697 5.328793 -2.067936 93 1 0 -5.915132 2.854450 -4.493589 94 6 0 -4.611361 1.808279 -3.148397 95 6 0 -3.608773 1.918104 -2.136707 96 6 0 -2.170417 3.502057 -0.659039 97 6 0 -5.150043 0.474982 -3.627577 98 15 0 -2.982388 0.279108 -1.528923 99 1 0 -1.139887 3.337342 -1.002335 100 1 0 -2.253856 4.545920 -0.330519 101 1 0 -2.305478 2.865634 0.221393 102 1 0 -5.703332 -0.046229 -2.835205 103 1 0 -5.822951 0.620615 -4.481717 104 1 0 -4.332848 -0.195045 -3.931088 105 14 0 -0.939633 0.515644 -0.514069 106 6 0 -4.394436 -0.465765 -0.585200 107 15 0 0.502070 -1.212908 -1.051681 108 6 0 -4.663162 -1.847604 -0.799716 109 6 0 -5.258609 0.272270 0.265908 110 6 0 1.654887 -0.875109 -2.465893 111 6 0 -0.081615 -2.968907 -1.387569 112 6 0 -5.746226 -2.451657 -0.154937 113 6 0 -3.801204 -2.706159 -1.693153 114 6 0 -6.333353 -0.382099 0.886395 115 6 0 -5.078960 1.741480 0.558509 116 6 0 2.801748 -1.716572 -2.558999 117 6 0 1.459012 0.136175 -3.445218 118 6 0 0.047189 -4.028407 -0.448002 119 6 0 -0.681648 -3.248540 -2.650102 120 1 0 -5.930378 -3.512646 -0.329487 121 6 0 -6.594490 -1.739826 0.699516 122 1 0 -2.795538 -2.832474 -1.278465 123 1 0 -4.239175 -3.704790 -1.812442 124 1 0 -3.675180 -2.251261 -2.683547 125 1 0 -6.982260 0.196234 1.545377 126 1 0 -5.386789 2.363502 -0.290969 127 1 0 -5.674131 2.030645 1.433122 128 1 0 -4.032728 1.979615 0.766218 129 6 0 3.701440 -1.534136 -3.613138 130 6 0 3.122480 -2.813062 -1.567382 131 6 0 2.419047 0.293186 -4.456462 132 6 0 0.258986 1.054917 -3.509173 133 6 0 -0.445554 -5.300511 -0.776847 134 6 0 0.728662 -3.902474 0.892487 135 6 0 -1.119013 -4.547454 -2.934363 136 6 0 -0.940646 -2.201741 -3.706840 137 6 0 -7.745792 -2.426197 1.398129 138 1 0 4.573332 -2.185710 -3.666723 139 6 0 3.542145 -0.526263 -4.564433 140 1 0 2.403723 -3.638904 -1.634907 141 1 0 4.129149 -3.203151 -1.749849 142 1 0 3.106661 -2.439930 -0.535879 143 1 0 2.263203 1.076938 -5.198305 144 1 0 0.280615 1.811593 -2.717281 145 1 0 0.238133 1.577729 -4.473527 146 1 0 -0.685687 0.513179 -3.404309 147 1 0 -0.347215 -6.097518 -0.039549 148 6 0 -1.027400 -5.588270 -2.010611 149 1 0 0.292264 -3.120868 1.518776 150 1 0 0.653531 -4.846572 1.445764 151 1 0 1.790817 -3.656448 0.776986 152 1 0 -1.574418 -4.736806 -3.906730 153 1 0 -0.013196 -1.836329 -4.160939 154 1 0 -1.571974 -2.617428 -4.501202 155 1 0 -1.471636 -1.346373 -3.271612 156 1 0 -8.372048 -2.976012 0.681323 157 1 0 -7.381099 -3.156630 2.135744 158 1 0 -8.379471 -1.701651 1.924604 159 6 0 4.575895 -0.304748 -5.642561 160 6 0 -1.566297 -6.963670 -2.326696 161 1 0 5.408190 0.305960 -5.259230 162 1 0 5.000082 -1.256569 -5.988141 163 1 0 4.147684 0.222149 -6.504585 164 1 0 -2.658208 -6.995242 -2.191543 165 1 0 -1.358584 -7.240920 -3.368702 166 1 0 -1.126443 -7.723470 -1.668553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304715 0.0219834 0.0205947 Leave Link 202 at Thu May 12 07:24:59 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4673380580 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= 166 NActive= 166 NUniq= 166 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= -0.4561825121 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0111555459 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 07:24:59 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2849791237 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1856 1863 1870 1870 1887 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 07:41:05 2016, MaxMem= 2147483648 cpu: 7696.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 07:41:06 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000022 0.000032 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 May 12 07:41:32 2016, MaxMem= 2147483648 cpu: 204.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89802046110 DIIS: error= 9.74D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89802046110 IErMin= 1 ErrMin= 9.74D-06 ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-07 BMatP= 9.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=7.15D-05 OVMax= 1.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.12D-07 CP: 1.00D+00 E= -4739.89802198895 Delta-E= -0.000001527849 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802198895 IErMin= 2 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 9.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-02 0.991D+00 Coeff: 0.908D-02 0.991D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.64D-05 DE=-1.53D-06 OVMax= 9.15D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 9.81D-01 E= -4739.89802192280 Delta-E= 0.000000066157 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802198895 IErMin= 2 ErrMin= 1.08D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-02 0.729D+00 0.272D+00 Coeff: -0.140D-02 0.729D+00 0.272D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.63D-05 DE= 6.62D-08 OVMax= 8.04D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 9.94D-01 2.92D-01 E= -4739.89802199637 Delta-E= -0.000000073571 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802199637 IErMin= 4 ErrMin= 8.20D-07 ErrMax= 8.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.431D+00 0.200D+00 0.370D+00 Coeff: -0.164D-02 0.431D+00 0.200D+00 0.370D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=7.38D-06 DE=-7.36D-08 OVMax= 1.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 9.93D-01 3.43D-01 4.50D-01 E= -4739.89802200010 Delta-E= -0.000000003736 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802200010 IErMin= 5 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-03 0.226D+00 0.115D+00 0.287D+00 0.373D+00 Coeff: -0.961D-03 0.226D+00 0.115D+00 0.287D+00 0.373D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.33D-06 DE=-3.74D-09 OVMax= 5.94D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.96D-09 CP: 1.00D+00 9.94D-01 3.25D-01 5.07D-01 4.86D-01 E= -4739.89802200169 Delta-E= -0.000000001583 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802200169 IErMin= 6 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.915D-01 0.492D-01 0.143D+00 0.265D+00 0.451D+00 Coeff: -0.413D-03 0.915D-01 0.492D-01 0.143D+00 0.265D+00 0.451D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=6.93D-07 DE=-1.58D-09 OVMax= 2.01D-06 SCF Done: E(RB97D) = -4739.89802200 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0031 KE= 4.725050414425D+03 PE=-4.486280891160D+04 EE= 1.852684931963D+04 Leave Link 502 at Thu May 12 07:49:38 2016, MaxMem= 2147483648 cpu: 3840.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 07:49:42 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 07:49:42 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 07:52:29 2016, MaxMem= 2147483648 cpu: 1331.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58019904D-01-4.24453353D-01-1.14199171D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000015989 0.000007075 0.000000179 2 15 -0.000008963 -0.000042787 0.000003279 3 14 0.000000825 0.000004515 0.000002102 4 6 0.000014606 0.000003139 -0.000013546 5 6 -0.000013720 -0.000006716 0.000001543 6 6 0.000002913 0.000003418 0.000004560 7 1 0.000005889 0.000003121 -0.000003169 8 6 0.000009733 0.000001068 -0.000009423 9 6 -0.000005768 0.000006880 0.000005686 10 1 0.000000999 -0.000002965 0.000002165 11 6 -0.000010538 0.000003049 0.000004628 12 6 0.000001949 0.000001272 0.000025163 13 1 -0.000003462 0.000005454 -0.000009840 14 1 0.000000283 -0.000000769 -0.000003813 15 1 0.000003938 0.000000163 -0.000005525 16 6 0.000004692 -0.000003828 -0.000000483 17 1 0.000003083 0.000002483 0.000001137 18 1 0.000000703 0.000005826 -0.000001436 19 1 0.000000268 0.000002440 -0.000000330 20 6 -0.000002008 -0.000007367 0.000004791 21 1 0.000004480 0.000007328 -0.000001113 22 1 0.000006268 -0.000002222 -0.000007380 23 1 0.000002631 0.000000089 -0.000000920 24 6 -0.000000633 -0.000002940 0.000010947 25 6 0.000003645 -0.000008032 0.000012939 26 6 0.000001981 -0.000001314 0.000006673 27 1 0.000001074 0.000002743 -0.000002416 28 6 -0.000002083 -0.000002038 -0.000003292 29 6 -0.000001269 -0.000003229 -0.000003364 30 1 -0.000002176 -0.000001628 -0.000002875 31 6 -0.000002575 0.000000006 -0.000002006 32 6 -0.000002490 0.000010551 0.000007479 33 1 -0.000004075 -0.000002996 -0.000011163 34 1 -0.000004230 0.000000121 -0.000001193 35 1 0.000006616 0.000004546 -0.000004732 36 6 -0.000000992 0.000002857 -0.000004714 37 1 -0.000003524 0.000003000 0.000005021 38 1 -0.000004635 -0.000001576 0.000000500 39 1 0.000000276 0.000000394 0.000001962 40 6 0.000000931 0.000008791 0.000001776 41 1 0.000007603 -0.000003377 -0.000000019 42 1 -0.000000222 0.000003310 -0.000000872 43 1 -0.000004992 -0.000000324 0.000000798 44 6 0.000008554 -0.000002377 0.000006436 45 6 0.000005069 -0.000000694 -0.000003171 46 6 0.000000991 -0.000001118 -0.000008680 47 1 0.000003098 -0.000003041 0.000003272 48 6 0.000000789 -0.000005370 0.000002569 49 6 -0.000000527 -0.000002275 -0.000002123 50 1 -0.000000250 -0.000003224 -0.000001316 51 6 0.000003434 0.000009043 -0.000009424 52 6 0.000001119 0.000001919 0.000005468 53 1 0.000002730 -0.000001966 0.000001274 54 1 -0.000001034 -0.000002117 -0.000000055 55 1 0.000000692 0.000004000 -0.000005750 56 6 -0.000000176 -0.000008697 -0.000000336 57 1 0.000005728 0.000000209 -0.000002119 58 1 0.000002001 0.000000179 -0.000001133 59 1 0.000003726 0.000000198 0.000001137 60 6 -0.000001186 0.000001543 -0.000000353 61 1 0.000000505 -0.000001506 0.000001063 62 1 -0.000000093 -0.000006070 0.000003402 63 1 0.000004395 -0.000002943 -0.000001273 64 6 0.000005968 0.000023800 0.000004187 65 6 -0.000002334 -0.000005935 -0.000009152 66 6 0.000003768 -0.000008042 -0.000002726 67 1 -0.000000443 0.000001666 -0.000000880 68 6 -0.000008587 -0.000004299 0.000007975 69 6 -0.000002173 -0.000004681 -0.000001100 70 1 -0.000001071 -0.000003971 0.000003732 71 6 0.000005025 -0.000007324 -0.000003130 72 6 0.000007184 0.000005236 0.000007941 73 1 -0.000000885 -0.000003085 -0.000002250 74 1 -0.000004015 -0.000000486 0.000001555 75 1 -0.000005000 -0.000006888 0.000000387 76 6 -0.000003755 0.000003021 0.000003964 77 1 -0.000002210 -0.000005173 -0.000002299 78 1 0.000000703 -0.000002544 -0.000001469 79 1 0.000000743 -0.000006919 0.000000213 80 6 0.000001530 0.000005366 0.000004338 81 1 -0.000003865 -0.000006208 0.000000162 82 1 -0.000003195 -0.000003155 -0.000004900 83 1 0.000000200 -0.000000988 -0.000002709 84 1 0.000001827 0.000002707 -0.000004035 85 6 0.000003614 -0.000002842 0.000004749 86 6 0.000002777 -0.000003058 0.000001380 87 1 -0.000000067 0.000002509 -0.000000815 88 1 0.000002710 0.000004923 -0.000002085 89 6 -0.000001975 0.000008343 -0.000001038 90 6 0.000003725 0.000009438 -0.000006133 91 6 0.000005513 0.000001553 -0.000001310 92 1 0.000000443 -0.000002627 -0.000003532 93 1 0.000003291 0.000002730 0.000003232 94 6 -0.000000034 0.000002900 0.000003522 95 6 -0.000003925 -0.000004465 -0.000011606 96 6 0.000002064 0.000001427 -0.000004945 97 6 -0.000004240 0.000005670 0.000001107 98 15 -0.000007124 0.000002128 -0.000010304 99 1 -0.000003135 0.000001780 0.000003258 100 1 0.000004811 -0.000001162 0.000002480 101 1 0.000000292 0.000005177 0.000005058 102 1 0.000003168 0.000000752 -0.000001890 103 1 0.000001120 -0.000002214 0.000002011 104 1 -0.000002216 0.000000368 -0.000000689 105 14 0.000067857 -0.000032724 -0.000012034 106 6 -0.000016095 0.000006416 0.000009356 107 15 -0.000038488 0.000028531 0.000009976 108 6 -0.000010230 0.000001369 0.000011501 109 6 0.000009145 -0.000005112 -0.000006565 110 6 0.000002881 0.000000958 -0.000004251 111 6 -0.000002508 0.000010503 0.000004060 112 6 -0.000003124 -0.000000844 -0.000009043 113 6 0.000005694 0.000001127 0.000008058 114 6 -0.000005369 -0.000008457 0.000005078 115 6 -0.000011380 0.000013391 -0.000017058 116 6 0.000011110 -0.000000488 -0.000008602 117 6 -0.000009431 -0.000012539 0.000006873 118 6 -0.000012053 -0.000004400 -0.000006347 119 6 -0.000001660 0.000000741 -0.000003523 120 1 -0.000000542 0.000006514 0.000000692 121 6 0.000001867 0.000007641 0.000002766 122 1 -0.000001801 -0.000001141 -0.000002778 123 1 0.000002448 0.000000771 -0.000002114 124 1 -0.000001717 -0.000002144 -0.000006401 125 1 0.000001646 0.000000628 -0.000004257 126 1 0.000005730 -0.000002162 0.000013824 127 1 0.000002706 0.000004862 0.000000852 128 1 0.000003618 0.000001873 0.000002079 129 6 0.000005309 0.000006656 0.000006712 130 6 -0.000009489 -0.000015912 -0.000003164 131 6 0.000016950 -0.000005471 -0.000008881 132 6 0.000001769 0.000019139 0.000001003 133 6 -0.000013005 -0.000007061 -0.000002847 134 6 0.000000567 -0.000005161 0.000001855 135 6 0.000003958 -0.000006239 0.000001850 136 6 0.000008612 -0.000005109 -0.000004240 137 6 0.000003454 0.000008196 -0.000001187 138 1 -0.000005656 -0.000001887 -0.000003084 139 6 -0.000007189 0.000010153 -0.000000002 140 1 0.000005628 0.000005676 0.000005005 141 1 -0.000004275 -0.000002304 0.000003651 142 1 -0.000001376 0.000002472 0.000006439 143 1 0.000001962 -0.000005867 0.000001654 144 1 0.000000245 -0.000003461 -0.000005699 145 1 -0.000002830 -0.000001679 0.000006270 146 1 -0.000004637 -0.000002992 0.000000845 147 1 0.000000493 0.000002007 -0.000004428 148 6 -0.000001602 0.000004359 0.000001698 149 1 -0.000000443 -0.000000735 0.000000382 150 1 0.000000180 0.000004677 0.000002538 151 1 0.000000636 0.000001848 0.000005649 152 1 -0.000001883 -0.000001562 0.000007011 153 1 -0.000004260 0.000000132 0.000005481 154 1 0.000001678 0.000005630 -0.000002713 155 1 -0.000005517 0.000002806 0.000001517 156 1 -0.000003287 0.000003837 0.000002137 157 1 -0.000003793 0.000002270 -0.000001974 158 1 -0.000001264 0.000000932 0.000001598 159 6 -0.000005282 -0.000007788 0.000000207 160 6 0.000002155 0.000004366 -0.000001744 161 1 -0.000001675 -0.000002115 0.000000486 162 1 0.000002239 0.000000477 -0.000000843 163 1 0.000003945 -0.000003088 -0.000000790 164 1 -0.000001816 -0.000001179 0.000004348 165 1 -0.000007953 -0.000000868 0.000002102 166 1 -0.000003689 -0.000001116 -0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067857 RMS 0.000006879 Leave Link 716 at Thu May 12 07:52:29 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000047890 RMS 0.000004324 Search for a local minimum. Step number 37 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43245D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.28D-07 DEPred=-1.20D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 4.60D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00200 0.00416 0.00523 0.00529 Eigenvalues --- 0.00539 0.00546 0.00560 0.00574 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00581 0.00585 Eigenvalues --- 0.00588 0.00592 0.00597 0.00598 0.00608 Eigenvalues --- 0.00617 0.00620 0.00632 0.00676 0.00802 Eigenvalues --- 0.00858 0.01023 0.01121 0.01156 0.01166 Eigenvalues --- 0.01187 0.01197 0.01209 0.01240 0.01252 Eigenvalues --- 0.01255 0.01269 0.01274 0.01286 0.01300 Eigenvalues --- 0.01317 0.01330 0.01337 0.01366 0.01378 Eigenvalues --- 0.01401 0.01411 0.01431 0.01450 0.01460 Eigenvalues --- 0.01461 0.01467 0.01470 0.01474 0.01486 Eigenvalues --- 0.01515 0.01532 0.01572 0.01688 0.01711 Eigenvalues --- 0.01739 0.01773 0.01790 0.01816 0.01836 Eigenvalues --- 0.01897 0.01903 0.01906 0.01920 0.01936 Eigenvalues --- 0.01944 0.01960 0.02003 0.02028 0.02029 Eigenvalues --- 0.02029 0.02030 0.02031 0.02033 0.02034 Eigenvalues --- 0.02035 0.02036 0.02036 0.02039 0.02041 Eigenvalues --- 0.02049 0.02049 0.02050 0.02054 0.02056 Eigenvalues --- 0.02060 0.02062 0.02064 0.02065 0.02072 Eigenvalues --- 0.02076 0.02096 0.02101 0.02895 0.03127 Eigenvalues --- 0.03247 0.03450 0.03933 0.04123 0.04254 Eigenvalues --- 0.05048 0.05495 0.05959 0.06487 0.06639 Eigenvalues --- 0.06895 0.06942 0.06968 0.06978 0.06984 Eigenvalues --- 0.07017 0.07041 0.07050 0.07052 0.07056 Eigenvalues --- 0.07061 0.07064 0.07065 0.07066 0.07068 Eigenvalues --- 0.07070 0.07073 0.07083 0.07088 0.07093 Eigenvalues --- 0.07102 0.07117 0.07125 0.07128 0.07137 Eigenvalues --- 0.07143 0.07144 0.07148 0.07148 0.07149 Eigenvalues --- 0.07149 0.07153 0.07161 0.07164 0.07178 Eigenvalues --- 0.07182 0.07184 0.07197 0.07199 0.07210 Eigenvalues --- 0.07216 0.07228 0.07232 0.07251 0.07294 Eigenvalues --- 0.07362 0.07402 0.07479 0.07668 0.08255 Eigenvalues --- 0.08479 0.09774 0.10460 0.10867 0.11553 Eigenvalues --- 0.12046 0.12346 0.13259 0.14452 0.15278 Eigenvalues --- 0.15634 0.15723 0.15880 0.15929 0.15965 Eigenvalues --- 0.15966 0.15977 0.15984 0.15989 0.15993 Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.15997 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16007 0.16008 0.16011 0.16017 Eigenvalues --- 0.16020 0.16027 0.16038 0.16052 0.16059 Eigenvalues --- 0.16099 0.16142 0.16150 0.16259 0.16415 Eigenvalues --- 0.16535 0.16869 0.17042 0.17484 0.18269 Eigenvalues --- 0.19244 0.20977 0.21060 0.21181 0.21402 Eigenvalues --- 0.21450 0.21637 0.21873 0.22271 0.23107 Eigenvalues --- 0.23348 0.23400 0.23435 0.23454 0.23461 Eigenvalues --- 0.23462 0.23469 0.23474 0.23476 0.23482 Eigenvalues --- 0.23484 0.23492 0.23497 0.23510 0.23546 Eigenvalues --- 0.23616 0.23954 0.24004 0.24477 0.24756 Eigenvalues --- 0.24780 0.24802 0.24895 0.24947 0.24962 Eigenvalues --- 0.24972 0.24980 0.24985 0.24988 0.24988 Eigenvalues --- 0.24990 0.24992 0.24993 0.24995 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25003 0.25091 Eigenvalues --- 0.25129 0.25228 0.25430 0.25635 0.26279 Eigenvalues --- 0.27241 0.27799 0.29239 0.30159 0.30348 Eigenvalues --- 0.30404 0.30546 0.30593 0.30615 0.30667 Eigenvalues --- 0.30780 0.30830 0.30908 0.30929 0.30933 Eigenvalues --- 0.30941 0.30944 0.30957 0.30990 0.31025 Eigenvalues --- 0.31052 0.31081 0.31109 0.31157 0.31263 Eigenvalues --- 0.31557 0.31930 0.32443 0.32683 0.33270 Eigenvalues --- 0.33280 0.33298 0.33306 0.33316 0.33335 Eigenvalues --- 0.33341 0.33362 0.33394 0.33435 0.33473 Eigenvalues --- 0.33480 0.33505 0.33510 0.33521 0.33572 Eigenvalues --- 0.33580 0.33583 0.33588 0.33589 0.33600 Eigenvalues --- 0.33621 0.33626 0.33630 0.33643 0.33652 Eigenvalues --- 0.33653 0.33654 0.33658 0.33672 0.33676 Eigenvalues --- 0.33686 0.33694 0.33705 0.33711 0.33714 Eigenvalues --- 0.33718 0.33723 0.33729 0.33734 0.33740 Eigenvalues --- 0.33741 0.33744 0.33748 0.33752 0.33759 Eigenvalues --- 0.33765 0.33769 0.33772 0.33780 0.33788 Eigenvalues --- 0.33800 0.33813 0.33817 0.33820 0.33858 Eigenvalues --- 0.33898 0.33919 0.33938 0.33962 0.33974 Eigenvalues --- 0.34013 0.34056 0.34076 0.34116 0.34185 Eigenvalues --- 0.34278 0.34372 0.34407 0.34446 0.34453 Eigenvalues --- 0.34462 0.34469 0.34472 0.34473 0.34474 Eigenvalues --- 0.34479 0.34495 0.34523 0.34531 0.34537 Eigenvalues --- 0.34542 0.34565 0.34597 0.34646 0.34791 Eigenvalues --- 0.35813 0.36395 0.36686 0.37582 0.38052 Eigenvalues --- 0.38541 0.38906 0.39174 0.39357 0.39507 Eigenvalues --- 0.39697 0.39716 0.39964 0.40263 0.40452 Eigenvalues --- 0.40580 0.41297 0.41926 0.42263 0.42355 Eigenvalues --- 0.42428 0.42470 0.42685 0.42763 0.43036 Eigenvalues --- 0.43567 0.44043 0.44113 0.44165 0.44219 Eigenvalues --- 0.44289 0.44459 0.44538 0.44569 0.44583 Eigenvalues --- 0.44613 0.44661 0.44685 0.44704 0.44776 Eigenvalues --- 0.45032 0.45141 0.45242 0.45271 0.45328 Eigenvalues --- 0.45386 0.45438 0.45460 0.45670 0.46132 Eigenvalues --- 0.48327 0.50130 0.55118 0.58867 0.67773 Eigenvalues --- 0.81991 0.82575 0.88016 1.00351 1.04503 Eigenvalues --- 1.10344 1.19805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.64317057D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.63D-07 SmlDif= 1.00D-05 RMS Error= 0.1620033454D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.58136 -0.30311 -0.35450 -0.05038 0.12664 Iteration 1 RMS(Cart)= 0.00064271 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.95D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60389 0.00000 0.00010 0.00005 0.00015 4.60404 R2 3.52486 0.00000 -0.00002 -0.00002 -0.00004 3.52482 R3 3.53213 0.00001 -0.00004 0.00000 -0.00004 3.53209 R4 4.31897 0.00001 0.00000 0.00005 0.00005 4.31902 R5 4.30675 -0.00001 0.00006 0.00000 0.00006 4.30681 R6 3.52229 0.00001 -0.00004 0.00003 -0.00001 3.52228 R7 3.51711 -0.00001 -0.00005 -0.00005 -0.00010 3.51701 R8 4.73964 0.00000 -0.00002 -0.00005 -0.00007 4.73957 R9 2.68547 0.00001 0.00002 0.00001 0.00002 2.68550 R10 2.67798 0.00000 0.00000 -0.00001 -0.00001 2.67797 R11 2.65061 0.00000 -0.00001 0.00001 0.00000 2.65061 R12 2.85709 0.00000 0.00000 -0.00001 -0.00001 2.85708 R13 2.06041 -0.00001 -0.00002 -0.00001 -0.00002 2.06039 R14 2.63574 0.00000 -0.00002 0.00000 -0.00001 2.63573 R15 2.64061 -0.00001 -0.00003 -0.00001 -0.00003 2.64057 R16 2.85552 0.00000 -0.00001 0.00000 -0.00001 2.85551 R17 2.06029 0.00000 -0.00001 0.00000 -0.00001 2.06028 R18 2.64239 0.00000 -0.00002 0.00000 -0.00002 2.64237 R19 2.83983 0.00001 -0.00003 0.00000 -0.00003 2.83980 R20 2.07284 -0.00001 -0.00001 -0.00002 -0.00003 2.07280 R21 2.06921 0.00000 0.00001 0.00000 0.00001 2.06922 R22 2.06608 0.00001 0.00002 0.00001 0.00004 2.06612 R23 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 R24 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R25 2.07473 0.00000 0.00000 0.00000 0.00001 2.07474 R26 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07528 0.00000 0.00001 0.00000 0.00001 2.07528 R29 2.66571 0.00000 0.00002 -0.00002 0.00000 2.66571 R30 2.69322 0.00000 0.00003 0.00002 0.00005 2.69327 R31 2.65298 0.00000 -0.00001 0.00000 -0.00001 2.65297 R32 2.84940 0.00001 -0.00001 0.00001 0.00000 2.84940 R33 2.06141 0.00000 -0.00001 0.00000 -0.00001 2.06140 R34 2.63205 -0.00001 -0.00004 -0.00001 -0.00005 2.63200 R35 2.64729 0.00000 -0.00001 0.00001 0.00000 2.64729 R36 2.85626 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06120 0.00000 -0.00001 0.00000 -0.00001 2.06118 R38 2.63994 0.00000 -0.00002 0.00000 -0.00003 2.63991 R39 2.86071 0.00001 0.00000 0.00001 0.00001 2.86073 R40 2.06078 0.00001 0.00001 0.00001 0.00002 2.06080 R41 2.07224 0.00000 0.00000 0.00001 0.00001 2.07224 R42 2.07419 -0.00001 -0.00001 -0.00001 -0.00002 2.07417 R43 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R44 2.07726 0.00000 0.00001 0.00001 0.00002 2.07728 R45 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R46 2.07397 -0.00001 -0.00001 -0.00002 -0.00003 2.07394 R47 2.07200 0.00000 0.00001 0.00000 0.00001 2.07201 R48 2.07959 0.00000 0.00001 -0.00001 0.00000 2.07959 R49 2.66691 0.00001 0.00000 0.00002 0.00002 2.66693 R50 2.69476 0.00000 0.00000 -0.00001 0.00000 2.69475 R51 2.65135 0.00000 -0.00002 0.00000 -0.00002 2.65133 R52 2.84645 0.00000 -0.00001 0.00000 -0.00001 2.84644 R53 2.06251 0.00000 -0.00001 -0.00001 -0.00001 2.06249 R54 2.63371 0.00000 -0.00002 0.00000 -0.00003 2.63368 R55 2.64627 0.00000 -0.00001 0.00000 -0.00001 2.64626 R56 2.85673 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06180 0.00000 -0.00001 0.00000 -0.00001 2.06179 R58 2.64192 0.00000 -0.00002 -0.00001 -0.00003 2.64188 R59 2.86301 0.00000 -0.00002 0.00000 -0.00002 2.86299 R60 2.07591 0.00000 0.00001 0.00000 0.00001 2.07592 R61 2.07569 0.00000 0.00000 0.00000 0.00001 2.07569 R62 2.06332 -0.00001 0.00001 -0.00002 -0.00001 2.06331 R63 2.08016 0.00000 0.00000 0.00000 0.00000 2.08016 R64 2.07596 0.00000 0.00000 0.00000 0.00001 2.07596 R65 2.07376 0.00000 0.00000 0.00000 0.00000 2.07377 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R68 2.07721 0.00000 0.00000 0.00000 0.00000 2.07722 R69 2.69007 0.00000 -0.00001 0.00002 0.00001 2.69007 R70 2.68602 0.00000 0.00000 0.00001 0.00000 2.68603 R71 2.64718 0.00000 -0.00002 0.00000 -0.00001 2.64717 R72 2.86281 0.00001 -0.00001 0.00002 0.00001 2.86281 R73 2.06132 0.00000 -0.00001 0.00000 -0.00001 2.06131 R74 2.63989 -0.00001 -0.00003 -0.00001 -0.00004 2.63985 R75 2.63982 0.00000 -0.00001 0.00001 0.00000 2.63982 R76 2.85661 0.00000 -0.00001 0.00000 -0.00001 2.85660 R77 2.06163 0.00000 -0.00001 0.00000 -0.00001 2.06161 R78 2.64698 0.00000 -0.00001 -0.00001 -0.00002 2.64696 R79 2.85362 0.00001 -0.00001 0.00001 0.00000 2.85362 R80 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 R81 2.07431 0.00000 0.00000 0.00000 0.00000 2.07432 R82 2.07523 0.00000 0.00001 -0.00001 0.00000 2.07523 R83 2.07468 0.00000 0.00000 -0.00001 0.00000 2.07467 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 R85 2.07474 0.00000 0.00001 0.00000 0.00001 2.07475 R86 2.07297 -0.00001 0.00000 -0.00001 -0.00001 2.07297 R87 2.06932 0.00000 0.00001 0.00001 0.00002 2.06934 R88 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R89 2.07431 0.00000 0.00000 0.00000 0.00000 2.07432 R90 2.85642 0.00000 0.00000 0.00000 0.00000 2.85642 R91 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 R92 2.07525 0.00000 0.00001 0.00000 0.00001 2.07526 R93 2.63548 0.00000 -0.00001 -0.00001 -0.00002 2.63546 R94 2.63998 -0.00001 -0.00002 0.00000 -0.00002 2.63996 R95 2.65255 0.00001 -0.00002 0.00001 -0.00001 2.65254 R96 2.06149 0.00000 -0.00001 -0.00001 -0.00001 2.06148 R97 2.06136 0.00000 -0.00001 -0.00001 -0.00001 2.06134 R98 2.64310 0.00000 -0.00001 0.00000 -0.00001 2.64309 R99 2.68690 0.00001 -0.00001 0.00001 0.00000 2.68690 R100 2.85769 0.00000 0.00000 0.00001 0.00001 2.85771 R101 2.69957 0.00000 -0.00001 0.00001 0.00000 2.69957 R102 2.86434 0.00000 -0.00001 0.00000 -0.00001 2.86433 R103 3.50903 0.00001 -0.00001 0.00000 -0.00001 3.50901 R104 2.07610 -0.00001 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Maximum Force 0.000048 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003948 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-1.167900D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 07:52:40 2016, MaxMem= 2147483648 cpu: 80.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.40D-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 15 0 -0.512445 0.139122 1.699534 2 15 0 3.397922 0.737753 1.253318 3 14 0 1.678489 -0.751699 1.114679 4 6 0 -1.195021 1.688645 2.481998 5 6 0 -2.514084 1.675322 3.010610 6 6 0 -3.044350 2.865183 3.530663 7 1 0 -4.061527 2.847146 3.922839 8 6 0 -2.330746 4.063452 3.547973 9 6 0 -1.034120 4.053758 3.027204 10 1 0 -0.449082 4.973750 3.026541 11 6 0 -0.455597 2.897497 2.494701 12 6 0 -3.409724 0.457592 3.039149 13 1 0 -3.131120 -0.225226 3.851114 14 1 0 -4.451445 0.762476 3.183562 15 1 0 -3.361173 -0.108985 2.105323 16 6 0 -2.950285 5.336498 4.076046 17 1 0 -3.371073 5.935527 3.254030 18 1 0 -3.764163 5.119692 4.779449 19 1 0 -2.203225 5.958895 4.585866 20 6 0 0.943335 2.982809 1.952495 21 1 0 0.991743 2.569292 0.942824 22 1 0 1.295908 4.019397 1.919279 23 1 0 1.640555 2.403718 2.572629 24 6 0 -0.871597 -1.175595 2.978623 25 6 0 -1.697748 -2.297029 2.755589 26 6 0 -1.828485 -3.260962 3.767837 27 1 0 -2.466515 -4.125831 3.581118 28 6 0 -1.172751 -3.149365 4.991533 29 6 0 -0.356189 -2.029523 5.195635 30 1 0 0.174060 -1.920796 6.142583 31 6 0 -0.184143 -1.044416 4.220174 32 6 0 -2.487258 -2.526893 1.491701 33 1 0 -2.130658 -1.923392 0.656314 34 1 0 -2.436162 -3.581151 1.194337 35 1 0 -3.544923 -2.276368 1.644404 36 6 0 -1.318027 -4.203870 6.064583 37 1 0 -0.355414 -4.697415 6.263026 38 1 0 -1.654861 -3.759218 7.011779 39 1 0 -2.041414 -4.973438 5.768406 40 6 0 0.738009 0.114327 4.534238 41 1 0 0.195308 1.068043 4.553526 42 1 0 1.213917 -0.034022 5.510831 43 1 0 1.535708 0.213546 3.782662 44 6 0 3.932771 2.412887 0.635236 45 6 0 3.318131 3.161983 -0.390815 46 6 0 3.777030 4.456778 -0.676097 47 1 0 3.288315 5.019078 -1.473709 48 6 0 4.845560 5.034162 0.007444 49 6 0 5.466107 4.272222 1.005100 50 1 0 6.312588 4.694201 1.548976 51 6 0 5.031085 2.986726 1.340852 52 6 0 2.213684 2.626432 -1.263873 53 1 0 1.358276 3.315544 -1.276785 54 1 0 2.566810 2.516555 -2.298152 55 1 0 1.854031 1.650050 -0.932991 56 6 0 5.312611 6.438762 -0.299561 57 1 0 4.955899 7.148066 0.462900 58 1 0 6.409473 6.498632 -0.310916 59 1 0 4.936272 6.777789 -1.273057 60 6 0 5.765303 2.254296 2.445295 61 1 0 6.237527 1.334421 2.074814 62 1 0 6.543507 2.895927 2.876780 63 1 0 5.073655 1.951129 3.244036 64 6 0 4.756027 -0.430917 0.749789 65 6 0 5.183809 -1.406039 1.694544 66 6 0 6.169277 -2.332621 1.330401 67 1 0 6.480963 -3.077920 2.063353 68 6 0 6.772887 -2.321116 0.070646 69 6 0 6.377107 -1.329228 -0.829872 70 1 0 6.846477 -1.286334 -1.813763 71 6 0 5.384948 -0.388926 -0.524192 72 6 0 4.628809 -1.482254 3.102094 73 1 0 3.588826 -1.836152 3.104396 74 1 0 5.232000 -2.166561 3.712656 75 1 0 4.621881 -0.490091 3.572765 76 6 0 7.804115 -3.357869 -0.312482 77 1 0 8.357609 -3.711790 0.567122 78 1 0 7.326191 -4.235586 -0.775090 79 1 0 8.523234 -2.954666 -1.037539 80 6 0 5.038006 0.628614 -1.584643 81 1 0 5.409777 1.625407 -1.317199 82 1 0 5.477162 0.336905 -2.544422 83 1 0 3.955369 0.708475 -1.719121 84 1 0 -5.159368 6.361802 -3.405807 85 6 0 -5.275642 5.475405 -4.042740 86 6 0 -4.713046 4.243592 -3.371244 87 1 0 -4.756663 5.678713 -4.992206 88 1 0 -6.341905 5.349646 -4.273528 89 6 0 -3.734905 4.339614 -2.381798 90 6 0 -5.143184 2.963848 -3.730224 91 6 0 -3.179220 3.216922 -1.748515 92 1 0 -3.399174 5.328888 -2.067703 93 1 0 -5.914628 2.854940 -4.493698 94 6 0 -4.611181 1.808561 -3.148372 95 6 0 -3.608693 1.918225 -2.136568 96 6 0 -2.170547 3.501967 -0.658480 97 6 0 -5.150059 0.475371 -3.627615 98 15 0 -2.982399 0.279220 -1.528737 99 1 0 -1.139882 3.337631 -1.001565 100 1 0 -2.254307 4.545688 -0.329588 101 1 0 -2.305699 2.865201 0.221684 102 1 0 -5.703584 -0.045664 -2.835284 103 1 0 -5.822801 0.621109 -4.481868 104 1 0 -4.332995 -0.194884 -3.930959 105 14 0 -0.939460 0.515681 -0.513947 106 6 0 -4.394617 -0.465689 -0.585206 107 15 0 0.501880 -1.212909 -1.051725 108 6 0 -4.663294 -1.847548 -0.799708 109 6 0 -5.258926 0.272313 0.265776 110 6 0 1.654909 -0.874912 -2.465693 111 6 0 -0.081977 -2.968732 -1.387825 112 6 0 -5.746476 -2.451603 -0.155165 113 6 0 -3.801156 -2.706116 -1.692983 114 6 0 -6.333761 -0.382076 0.886092 115 6 0 -5.079326 1.741518 0.558500 116 6 0 2.801900 -1.716221 -2.558827 117 6 0 1.459014 0.136493 -3.444886 118 6 0 0.046773 -4.028365 -0.448395 119 6 0 -0.681895 -3.248231 -2.650455 120 1 0 -5.930561 -3.512594 -0.329732 121 6 0 -6.594884 -1.739780 0.699141 122 1 0 -2.795431 -2.832134 -1.278345 123 1 0 -4.238910 -3.704868 -1.812059 124 1 0 -3.675302 -2.251407 -2.683493 125 1 0 -6.982781 0.196248 1.544957 126 1 0 -5.387170 2.363629 -0.290892 127 1 0 -5.674506 2.030578 1.433148 128 1 0 -4.033108 1.979634 0.766276 129 6 0 3.701724 -1.533418 -3.612767 130 6 0 3.122577 -2.812907 -1.567403 131 6 0 2.419158 0.293810 -4.455994 132 6 0 0.258907 1.055159 -3.508803 133 6 0 -0.446036 -5.300395 -0.777368 134 6 0 0.728463 -3.902589 0.892012 135 6 0 -1.119404 -4.547077 -2.934805 136 6 0 -0.940524 -2.201375 -3.707225 137 6 0 -7.746380 -2.426127 1.397449 138 1 0 4.573682 -2.184884 -3.666374 139 6 0 3.542407 -0.525404 -4.563904 140 1 0 2.403559 -3.638516 -1.634739 141 1 0 4.129074 -3.203291 -1.750176 142 1 0 3.107186 -2.439794 -0.535874 143 1 0 2.263280 1.077633 -5.197742 144 1 0 0.280801 1.812137 -2.717206 145 1 0 0.237696 1.577571 -4.473362 146 1 0 -0.685713 0.513430 -3.403416 147 1 0 -0.347622 -6.097513 -0.040210 148 6 0 -1.027947 -5.587959 -2.011131 149 1 0 0.292116 -3.121065 1.518439 150 1 0 0.653448 -4.846749 1.445195 151 1 0 1.790595 -3.656476 0.776421 152 1 0 -1.574753 -4.736344 -3.907202 153 1 0 -0.012872 -1.835443 -4.160457 154 1 0 -1.570986 -2.617195 -4.502209 155 1 0 -1.472284 -1.346308 -3.272284 156 1 0 -8.373259 -2.974785 0.680290 157 1 0 -7.381918 -3.157584 2.134158 158 1 0 -8.379419 -1.701719 1.924887 159 6 0 4.576340 -0.303472 -5.641760 160 6 0 -1.567030 -6.963269 -2.327279 161 1 0 5.408047 0.307955 -5.258296 162 1 0 5.001351 -1.255074 -5.986932 163 1 0 4.148071 0.222892 -6.504083 164 1 0 -2.658710 -6.995199 -2.190314 165 1 0 -1.360981 -7.239776 -3.369807 166 1 0 -1.125941 -7.723417 -1.670358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304723 0.0219834 0.0205945 Leave Link 202 at Thu May 12 07:52:40 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5044083027 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= 166 NActive= 166 NUniq= 166 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= -0.4561880083 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0482202944 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 07:52:40 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2849051834 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1856 1866 1873 1888 1893 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 08:08:45 2016, MaxMem= 2147483648 cpu: 7686.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 08:08:46 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000004 0.000025 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 May 12 08:09:12 2016, MaxMem= 2147483648 cpu: 205.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801850590 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801850590 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.50D-04 OVMax= 2.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 E= -4739.89802224320 Delta-E= -0.000003737296 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802224320 IErMin= 2 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03 0.999D+00 Coeff: 0.502D-03 0.999D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=3.33D-05 DE=-3.74D-06 OVMax= 9.33D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.82D-01 E= -4739.89802217032 Delta-E= 0.000000072872 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802224320 IErMin= 2 ErrMin= 1.23D-06 ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.726D+00 0.278D+00 Coeff: -0.349D-02 0.726D+00 0.278D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.61D-05 DE= 7.29D-08 OVMax= 8.54D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 9.93D-01 2.69D-01 E= -4739.89802225108 Delta-E= -0.000000080759 Rises=F Damp=F DIIS: error= 9.05D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802225108 IErMin= 4 ErrMin= 9.05D-07 ErrMax= 9.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.427D+00 0.204D+00 0.371D+00 Coeff: -0.242D-02 0.427D+00 0.204D+00 0.371D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=7.74D-06 DE=-8.08D-08 OVMax= 2.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 9.93D-01 3.24D-01 4.18D-01 E= -4739.89802225630 Delta-E= -0.000000005220 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802225630 IErMin= 5 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.186D+00 0.103D+00 0.289D+00 0.423D+00 Coeff: -0.113D-02 0.186D+00 0.103D+00 0.289D+00 0.423D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=4.01D-06 DE=-5.22D-09 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.75D-09 CP: 1.00D+00 9.94D-01 3.16D-01 5.08D-01 4.14D-01 E= -4739.89802225665 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802225665 IErMin= 6 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.608D-01 0.394D-01 0.146D+00 0.310D+00 0.444D+00 Coeff: -0.391D-03 0.608D-01 0.394D-01 0.146D+00 0.310D+00 0.444D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=1.04D-06 DE=-3.46D-10 OVMax= 3.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.33D-09 CP: 1.00D+00 9.94D-01 3.20D-01 4.89D-01 5.20D-01 CP: 4.98D-01 E= -4739.89802225675 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802225675 IErMin= 7 ErrMin= 7.32D-08 ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.105D-01 0.104D-01 0.567D-01 0.159D+00 0.349D+00 Coeff-Com: 0.414D+00 Coeff: -0.900D-04 0.105D-01 0.104D-01 0.567D-01 0.159D+00 0.349D+00 Coeff: 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=6.91D-07 DE=-9.82D-11 OVMax= 1.44D-06 SCF Done: E(RB97D) = -4739.89802226 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0031 KE= 4.725051120950D+03 PE=-4.486288289087D+04 EE= 1.852688552737D+04 Leave Link 502 at Thu May 12 08:18:36 2016, MaxMem= 2147483648 cpu: 4457.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 08:18:39 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 08:18:40 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 08:21:27 2016, MaxMem= 2147483648 cpu: 1332.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57644714D-01-4.24661687D-01-1.13893086D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003282 0.000005014 -0.000002038 2 15 -0.000010895 -0.000025699 0.000009356 3 14 0.000006769 0.000008839 0.000015447 4 6 0.000000647 0.000001651 -0.000001026 5 6 -0.000006921 -0.000007385 0.000003960 6 6 0.000004519 -0.000001111 0.000001781 7 1 -0.000000875 0.000003378 -0.000000363 8 6 0.000001259 0.000005733 0.000002237 9 6 0.000001302 0.000010988 -0.000003035 10 1 0.000003041 0.000000066 -0.000000250 11 6 0.000001043 -0.000006588 0.000005734 12 6 -0.000000919 0.000002191 -0.000002498 13 1 -0.000001019 0.000003877 -0.000001873 14 1 0.000002311 -0.000000058 -0.000004055 15 1 0.000001278 0.000000630 0.000001233 16 6 0.000000753 -0.000000741 0.000001887 17 1 0.000003368 0.000001492 0.000000683 18 1 0.000002351 0.000004595 -0.000001976 19 1 0.000000403 0.000001533 -0.000000729 20 6 0.000007348 -0.000004875 -0.000005168 21 1 0.000002901 0.000003699 0.000000082 22 1 0.000003752 -0.000000293 -0.000004459 23 1 -0.000003633 0.000005128 -0.000000890 24 6 0.000005023 -0.000011463 0.000031011 25 6 0.000005885 0.000004073 -0.000007688 26 6 -0.000006847 -0.000003858 -0.000003240 27 1 -0.000000130 -0.000000011 -0.000001904 28 6 0.000001694 -0.000002083 0.000010711 29 6 -0.000004132 -0.000005927 0.000000826 30 1 0.000000419 -0.000000297 0.000001439 31 6 -0.000003586 0.000008773 -0.000015564 32 6 -0.000000879 0.000002319 -0.000002281 33 1 -0.000003544 -0.000003121 -0.000003096 34 1 -0.000006281 0.000001811 -0.000000705 35 1 0.000000798 0.000005266 -0.000001737 36 6 0.000001367 -0.000000724 -0.000002387 37 1 -0.000004365 0.000003262 0.000004328 38 1 -0.000004514 -0.000000495 -0.000000803 39 1 0.000000320 0.000001037 0.000001341 40 6 0.000005572 0.000000621 -0.000002512 41 1 -0.000000371 0.000001778 -0.000002458 42 1 -0.000000759 0.000001830 -0.000003966 43 1 -0.000004822 0.000000172 -0.000002649 44 6 -0.000001280 0.000016541 -0.000003191 45 6 -0.000002996 -0.000010583 0.000005067 46 6 0.000001933 -0.000001312 -0.000005881 47 1 0.000001485 -0.000001386 -0.000000727 48 6 0.000008528 0.000004925 0.000001518 49 6 0.000004739 0.000002486 -0.000002776 50 1 0.000002291 -0.000002999 0.000001353 51 6 -0.000002877 -0.000007181 0.000000202 52 6 0.000000364 0.000001648 0.000000186 53 1 0.000001831 -0.000004321 0.000001451 54 1 -0.000000435 -0.000002001 0.000000427 55 1 0.000002474 0.000002314 -0.000001670 56 6 0.000001265 -0.000003743 -0.000001539 57 1 0.000004933 -0.000001978 -0.000001695 58 1 0.000001170 -0.000000982 -0.000001042 59 1 0.000003864 -0.000001006 0.000001553 60 6 0.000003945 0.000001063 0.000004527 61 1 0.000001987 0.000000918 0.000002185 62 1 -0.000000235 -0.000004581 0.000001878 63 1 0.000005163 -0.000002160 -0.000001478 64 6 -0.000002261 -0.000005646 0.000001311 65 6 -0.000008089 0.000004486 -0.000002523 66 6 0.000002943 -0.000010066 0.000000764 67 1 -0.000000373 -0.000001368 0.000000739 68 6 0.000001150 -0.000005809 0.000000884 69 6 0.000001147 0.000002437 -0.000000567 70 1 -0.000001031 -0.000003689 -0.000000905 71 6 -0.000001787 -0.000003509 -0.000006021 72 6 0.000001737 0.000009055 0.000006986 73 1 -0.000000862 -0.000004133 -0.000002239 74 1 -0.000004572 -0.000000099 0.000000234 75 1 -0.000003661 -0.000007103 0.000000359 76 6 0.000000264 -0.000001234 -0.000000126 77 1 -0.000002692 -0.000004055 -0.000002216 78 1 -0.000000172 -0.000002257 -0.000000511 79 1 -0.000001019 -0.000006135 0.000002444 80 6 0.000010867 -0.000001357 -0.000006786 81 1 -0.000001096 -0.000006453 -0.000002865 82 1 -0.000004819 -0.000002694 0.000000631 83 1 0.000001672 -0.000003379 -0.000003252 84 1 0.000001879 0.000001446 -0.000003297 85 6 0.000001912 0.000000728 0.000002121 86 6 0.000001860 0.000008853 -0.000002644 87 1 0.000000724 0.000001874 -0.000000414 88 1 0.000003600 0.000004455 -0.000000977 89 6 -0.000003408 0.000006368 -0.000002643 90 6 0.000003471 0.000004003 -0.000005007 91 6 0.000008917 -0.000000985 0.000010213 92 1 0.000001482 0.000001814 -0.000001289 93 1 0.000000357 0.000002264 -0.000000101 94 6 0.000002220 -0.000001343 -0.000001981 95 6 -0.000001480 0.000001009 -0.000004199 96 6 0.000002690 0.000002433 -0.000004686 97 6 -0.000006298 0.000000058 0.000010317 98 15 -0.000012382 -0.000009223 -0.000017883 99 1 -0.000004405 0.000001111 0.000001471 100 1 0.000004434 0.000000224 0.000000316 101 1 0.000003462 0.000003756 0.000004115 102 1 0.000002920 -0.000000530 -0.000004897 103 1 0.000000492 -0.000001442 0.000003265 104 1 0.000003502 0.000001405 0.000000156 105 14 0.000026407 -0.000018261 -0.000001074 106 6 -0.000005168 0.000004322 0.000014248 107 15 -0.000014191 0.000022699 0.000011179 108 6 0.000006943 -0.000000768 -0.000005550 109 6 0.000009784 0.000005873 -0.000000888 110 6 0.000008763 0.000005663 -0.000014011 111 6 0.000004587 -0.000009272 -0.000016389 112 6 -0.000000130 -0.000001220 -0.000002885 113 6 0.000003945 0.000004105 0.000005366 114 6 -0.000005471 -0.000002804 0.000000476 115 6 -0.000009879 0.000004751 -0.000006519 116 6 -0.000007227 -0.000000435 0.000005064 117 6 -0.000005293 -0.000001083 0.000002935 118 6 0.000006603 0.000003741 0.000000113 119 6 0.000000360 0.000005966 -0.000001159 120 1 -0.000002093 0.000002662 0.000000201 121 6 -0.000005658 0.000004271 0.000005138 122 1 -0.000007168 -0.000000490 -0.000001917 123 1 0.000001502 0.000001267 -0.000001169 124 1 -0.000000233 -0.000000794 -0.000004019 125 1 -0.000000238 0.000003356 0.000000680 126 1 0.000007027 0.000000485 0.000004413 127 1 0.000002134 0.000003783 -0.000001828 128 1 0.000004534 0.000004113 -0.000000309 129 6 0.000001442 -0.000001970 0.000002552 130 6 -0.000009033 -0.000003278 0.000004268 131 6 0.000004949 -0.000000995 0.000000448 132 6 0.000002888 0.000006522 0.000000047 133 6 -0.000008943 -0.000003159 0.000008637 134 6 -0.000007667 -0.000004676 0.000002692 135 6 0.000003805 -0.000001711 0.000001666 136 6 -0.000003737 0.000000244 -0.000000832 137 6 -0.000000296 0.000006141 0.000001273 138 1 0.000000570 -0.000002116 -0.000001967 139 6 0.000002741 0.000003789 -0.000004899 140 1 -0.000001087 0.000000110 0.000001583 141 1 -0.000004102 -0.000002809 0.000002922 142 1 -0.000002431 -0.000000781 0.000004009 143 1 0.000000591 -0.000000396 -0.000001599 144 1 -0.000000984 -0.000004083 -0.000007304 145 1 -0.000000459 0.000001688 0.000004644 146 1 -0.000001454 -0.000002368 -0.000001515 147 1 -0.000001714 -0.000000132 0.000001137 148 6 -0.000006408 -0.000005380 -0.000006254 149 1 -0.000002186 -0.000001404 0.000005706 150 1 -0.000000862 0.000002686 0.000002262 151 1 -0.000005462 -0.000002318 0.000001015 152 1 -0.000003318 -0.000001513 0.000000179 153 1 -0.000004988 -0.000001877 0.000000905 154 1 0.000001097 0.000003842 0.000000734 155 1 -0.000001099 -0.000000311 0.000003963 156 1 -0.000002407 0.000004199 0.000001963 157 1 -0.000003032 0.000002940 -0.000002290 158 1 -0.000000241 0.000000576 0.000000282 159 6 -0.000000194 -0.000005069 -0.000002914 160 6 0.000000142 0.000001551 -0.000003021 161 1 -0.000000846 -0.000002380 -0.000000947 162 1 0.000000037 0.000000606 0.000000601 163 1 0.000002342 -0.000003625 0.000000676 164 1 -0.000001527 -0.000000588 0.000004748 165 1 -0.000007020 0.000000906 0.000002998 166 1 -0.000003295 -0.000000740 -0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031011 RMS 0.000004989 Leave Link 716 at Thu May 12 08:21:27 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000045915 RMS 0.000005446 Search for a local minimum. Step number 38 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54456D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.55D-07 DEPred=-1.17D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.82D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00031 0.00183 0.00401 0.00511 0.00529 Eigenvalues --- 0.00539 0.00544 0.00558 0.00574 0.00577 Eigenvalues --- 0.00577 0.00578 0.00579 0.00581 0.00581 Eigenvalues --- 0.00585 0.00589 0.00597 0.00598 0.00614 Eigenvalues --- 0.00618 0.00618 0.00632 0.00676 0.00802 Eigenvalues --- 0.00861 0.01052 0.01126 0.01161 0.01169 Eigenvalues --- 0.01189 0.01200 0.01210 0.01245 0.01253 Eigenvalues --- 0.01255 0.01269 0.01283 0.01286 0.01307 Eigenvalues --- 0.01317 0.01334 0.01337 0.01370 0.01380 Eigenvalues --- 0.01402 0.01419 0.01431 0.01449 0.01459 Eigenvalues --- 0.01466 0.01470 0.01474 0.01477 0.01486 Eigenvalues --- 0.01519 0.01545 0.01601 0.01690 0.01724 Eigenvalues --- 0.01743 0.01774 0.01806 0.01812 0.01892 Eigenvalues --- 0.01899 0.01903 0.01910 0.01924 0.01942 Eigenvalues --- 0.01953 0.01994 0.02012 0.02028 0.02029 Eigenvalues --- 0.02030 0.02030 0.02031 0.02033 0.02034 Eigenvalues --- 0.02035 0.02036 0.02036 0.02040 0.02046 Eigenvalues --- 0.02048 0.02049 0.02052 0.02056 0.02059 Eigenvalues --- 0.02060 0.02062 0.02064 0.02067 0.02074 Eigenvalues --- 0.02091 0.02098 0.02183 0.02884 0.03110 Eigenvalues --- 0.03270 0.03430 0.03918 0.04133 0.04260 Eigenvalues --- 0.05124 0.05496 0.06005 0.06499 0.06642 Eigenvalues --- 0.06895 0.06945 0.06969 0.06976 0.06991 Eigenvalues --- 0.07019 0.07040 0.07050 0.07052 0.07057 Eigenvalues --- 0.07061 0.07064 0.07065 0.07066 0.07068 Eigenvalues --- 0.07069 0.07073 0.07088 0.07089 0.07099 Eigenvalues --- 0.07104 0.07122 0.07124 0.07129 0.07132 Eigenvalues --- 0.07140 0.07146 0.07148 0.07148 0.07149 Eigenvalues --- 0.07152 0.07153 0.07159 0.07164 0.07172 Eigenvalues --- 0.07181 0.07184 0.07187 0.07197 0.07213 Eigenvalues --- 0.07217 0.07224 0.07249 0.07259 0.07294 Eigenvalues --- 0.07364 0.07410 0.07492 0.07848 0.08262 Eigenvalues --- 0.08504 0.09822 0.10319 0.10955 0.11290 Eigenvalues --- 0.12020 0.12269 0.13292 0.14355 0.15330 Eigenvalues --- 0.15642 0.15733 0.15874 0.15922 0.15965 Eigenvalues --- 0.15968 0.15983 0.15986 0.15989 0.15993 Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16008 0.16009 0.16016 0.16019 Eigenvalues --- 0.16022 0.16038 0.16044 0.16051 0.16085 Eigenvalues --- 0.16126 0.16156 0.16240 0.16268 0.16415 Eigenvalues --- 0.16531 0.16685 0.17059 0.17389 0.18288 Eigenvalues --- 0.19225 0.20924 0.21113 0.21199 0.21409 Eigenvalues --- 0.21436 0.21672 0.21877 0.22288 0.23168 Eigenvalues --- 0.23358 0.23418 0.23442 0.23455 0.23462 Eigenvalues --- 0.23464 0.23470 0.23475 0.23481 0.23484 Eigenvalues --- 0.23491 0.23492 0.23499 0.23509 0.23543 Eigenvalues --- 0.23627 0.23980 0.24107 0.24449 0.24757 Eigenvalues --- 0.24788 0.24854 0.24931 0.24947 0.24967 Eigenvalues --- 0.24975 0.24979 0.24986 0.24987 0.24989 Eigenvalues --- 0.24990 0.24993 0.24994 0.24996 0.24997 Eigenvalues --- 0.24998 0.24998 0.25000 0.25043 0.25132 Eigenvalues --- 0.25204 0.25247 0.25449 0.25809 0.26346 Eigenvalues --- 0.27346 0.28132 0.29594 0.30180 0.30329 Eigenvalues --- 0.30517 0.30553 0.30597 0.30619 0.30680 Eigenvalues --- 0.30826 0.30887 0.30922 0.30934 0.30936 Eigenvalues --- 0.30941 0.30951 0.30964 0.30991 0.31029 Eigenvalues --- 0.31050 0.31084 0.31119 0.31160 0.31282 Eigenvalues --- 0.31638 0.31974 0.32428 0.32625 0.33276 Eigenvalues --- 0.33290 0.33304 0.33308 0.33317 0.33335 Eigenvalues --- 0.33342 0.33363 0.33395 0.33434 0.33475 Eigenvalues --- 0.33487 0.33504 0.33510 0.33521 0.33572 Eigenvalues --- 0.33581 0.33583 0.33587 0.33593 0.33621 Eigenvalues --- 0.33625 0.33627 0.33632 0.33646 0.33651 Eigenvalues --- 0.33653 0.33654 0.33664 0.33676 0.33679 Eigenvalues --- 0.33686 0.33699 0.33705 0.33712 0.33714 Eigenvalues --- 0.33721 0.33724 0.33731 0.33735 0.33740 Eigenvalues --- 0.33741 0.33746 0.33748 0.33753 0.33759 Eigenvalues --- 0.33765 0.33770 0.33773 0.33781 0.33790 Eigenvalues --- 0.33801 0.33814 0.33818 0.33832 0.33879 Eigenvalues --- 0.33905 0.33924 0.33940 0.33966 0.33977 Eigenvalues --- 0.34015 0.34051 0.34079 0.34140 0.34184 Eigenvalues --- 0.34276 0.34372 0.34408 0.34446 0.34453 Eigenvalues --- 0.34463 0.34468 0.34472 0.34473 0.34475 Eigenvalues --- 0.34479 0.34497 0.34524 0.34531 0.34538 Eigenvalues --- 0.34542 0.34582 0.34606 0.34731 0.34765 Eigenvalues --- 0.35546 0.35913 0.36915 0.37760 0.38047 Eigenvalues --- 0.38484 0.38921 0.39198 0.39370 0.39484 Eigenvalues --- 0.39714 0.39732 0.39911 0.40265 0.40483 Eigenvalues --- 0.40676 0.41288 0.41963 0.42299 0.42349 Eigenvalues --- 0.42403 0.42459 0.42681 0.42773 0.43202 Eigenvalues --- 0.43586 0.44041 0.44125 0.44188 0.44224 Eigenvalues --- 0.44306 0.44475 0.44558 0.44571 0.44607 Eigenvalues --- 0.44632 0.44656 0.44685 0.44709 0.44839 Eigenvalues --- 0.45081 0.45157 0.45237 0.45275 0.45329 Eigenvalues --- 0.45397 0.45444 0.45467 0.45658 0.46051 Eigenvalues --- 0.47783 0.53011 0.55666 0.59743 0.71176 Eigenvalues --- 0.82133 0.83444 0.88078 1.01269 1.05089 Eigenvalues --- 1.09416 1.21264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.75066779D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.57D-07 SmlDif= 1.00D-05 RMS Error= 0.1477324660D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.95268 0.44587 -0.18309 -0.26129 0.04583 Iteration 1 RMS(Cart)= 0.00072757 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.38D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60404 -0.00001 0.00006 -0.00004 0.00002 4.60406 R2 3.52482 0.00000 -0.00001 -0.00002 -0.00003 3.52479 R3 3.53209 0.00001 -0.00003 0.00001 -0.00002 3.53206 R4 4.31902 0.00000 0.00000 0.00005 0.00004 4.31907 R5 4.30681 -0.00001 0.00004 -0.00003 0.00002 4.30683 R6 3.52228 0.00002 -0.00004 0.00007 0.00003 3.52231 R7 3.51701 0.00001 -0.00002 -0.00001 -0.00003 3.51698 R8 4.73957 0.00001 -0.00003 -0.00006 -0.00009 4.73948 R9 2.68550 0.00000 0.00001 0.00001 0.00002 2.68551 R10 2.67797 0.00001 0.00000 0.00001 0.00001 2.67798 R11 2.65061 0.00000 0.00000 0.00001 0.00001 2.65062 R12 2.85708 0.00000 0.00000 0.00000 0.00001 2.85709 R13 2.06039 0.00000 -0.00001 0.00000 -0.00001 2.06038 R14 2.63573 0.00001 -0.00001 0.00000 -0.00001 2.63572 R15 2.64057 0.00001 -0.00001 0.00000 -0.00001 2.64057 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R18 2.64237 0.00001 -0.00001 0.00000 -0.00001 2.64235 R19 2.83980 0.00001 -0.00002 0.00002 0.00000 2.83980 R20 2.07280 0.00000 0.00000 -0.00001 -0.00002 2.07279 R21 2.06922 0.00000 0.00001 0.00000 0.00000 2.06922 R22 2.06612 0.00000 0.00001 0.00001 0.00002 2.06614 R23 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 R24 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R25 2.07474 0.00000 0.00000 0.00000 0.00001 2.07474 R26 2.06385 0.00000 0.00000 0.00001 0.00001 2.06386 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07528 -0.00001 0.00001 -0.00001 0.00000 2.07528 R29 2.66571 0.00000 0.00001 -0.00002 -0.00001 2.66570 R30 2.69327 -0.00003 0.00003 -0.00001 0.00002 2.69329 R31 2.65297 0.00001 -0.00001 0.00001 0.00001 2.65297 R32 2.84940 0.00001 -0.00001 0.00002 0.00001 2.84941 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63200 0.00001 -0.00002 0.00000 -0.00002 2.63198 R35 2.64729 0.00001 0.00000 0.00002 0.00001 2.64730 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06118 0.00000 -0.00001 0.00000 -0.00001 2.06118 R38 2.63991 0.00001 -0.00002 0.00000 -0.00002 2.63990 R39 2.86073 0.00000 0.00000 0.00001 0.00001 2.86074 R40 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R41 2.07224 0.00000 0.00000 0.00001 0.00001 2.07225 R42 2.07417 0.00000 0.00000 -0.00001 -0.00001 2.07417 R43 2.07835 0.00000 0.00000 -0.00002 -0.00002 2.07833 R44 2.07728 0.00000 0.00001 0.00001 0.00002 2.07731 R45 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R46 2.07394 0.00000 -0.00001 -0.00001 -0.00001 2.07393 R47 2.07201 0.00000 0.00001 0.00000 0.00000 2.07202 R48 2.07959 0.00000 0.00001 0.00000 0.00000 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D407 0.69018 0.00000 -0.00045 -0.00172 -0.00218 0.68800 D408 2.80398 0.00000 -0.00045 -0.00168 -0.00213 2.80185 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006378 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-8.907949D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 08:21:39 2016, MaxMem= 2147483648 cpu: 83.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.21D-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 15 0 -0.512385 0.138826 1.699519 2 15 0 3.398041 0.737086 1.253211 3 14 0 1.678407 -0.752122 1.114280 4 6 0 -1.194776 1.688259 2.482284 5 6 0 -2.513816 1.674964 3.010977 6 6 0 -3.043975 2.864840 3.531118 7 1 0 -4.061137 2.846856 3.923320 8 6 0 -2.330288 4.063054 3.548490 9 6 0 -1.033670 4.053312 3.027712 10 1 0 -0.448558 4.973254 3.027123 11 6 0 -0.455278 2.897068 2.495047 12 6 0 -3.409526 0.457282 3.039521 13 1 0 -3.130843 -0.225645 3.851355 14 1 0 -4.451217 0.762197 3.184096 15 1 0 -3.361127 -0.109200 2.105617 16 6 0 -2.949697 5.336117 4.076671 17 1 0 -3.369624 5.935693 3.254614 18 1 0 -3.764179 5.119355 4.779388 19 1 0 -2.202758 5.957992 4.587312 20 6 0 0.943564 2.982318 1.952596 21 1 0 0.991622 2.569319 0.942690 22 1 0 1.296399 4.018831 1.919794 23 1 0 1.640811 2.402729 2.572232 24 6 0 -0.871484 -1.176108 2.978380 25 6 0 -1.697687 -2.297474 2.755224 26 6 0 -1.828300 -3.261639 3.767271 27 1 0 -2.466372 -4.126452 3.580439 28 6 0 -1.172366 -3.150343 4.990874 29 6 0 -0.355692 -2.030593 5.195084 30 1 0 0.174780 -1.922153 6.141936 31 6 0 -0.183782 -1.045260 4.219839 32 6 0 -2.487378 -2.527022 1.491385 33 1 0 -2.131101 -1.923099 0.656159 34 1 0 -2.436055 -3.581145 1.193566 35 1 0 -3.545079 -2.276833 1.644371 36 6 0 -1.317678 -4.204952 6.063817 37 1 0 -0.354542 -4.696693 6.264143 38 1 0 -1.657081 -3.760760 7.010325 39 1 0 -2.039156 -4.975857 5.766465 40 6 0 0.738594 0.113307 4.533923 41 1 0 0.196069 1.067113 4.553412 42 1 0 1.214632 -0.035226 5.510426 43 1 0 1.536184 0.212477 3.782222 44 6 0 3.933024 2.412356 0.635559 45 6 0 3.318430 3.161708 -0.390337 46 6 0 3.777318 4.456573 -0.675305 47 1 0 3.288601 5.019067 -1.472775 48 6 0 4.845821 5.033798 0.008399 49 6 0 5.466315 4.271644 1.005922 50 1 0 6.312745 4.693521 1.549952 51 6 0 5.031285 2.986079 1.341376 52 6 0 2.214042 2.626346 -1.263574 53 1 0 1.359021 3.315927 -1.277155 54 1 0 2.567508 2.515772 -2.297668 55 1 0 1.853729 1.650305 -0.932407 56 6 0 5.312926 6.438447 -0.298295 57 1 0 4.956864 7.147497 0.464706 58 1 0 6.409795 6.498127 -0.310343 59 1 0 4.936028 6.777969 -1.271402 60 6 0 5.765396 2.253479 2.445774 61 1 0 6.237777 1.333733 2.075174 62 1 0 6.543463 2.895085 2.877544 63 1 0 5.073651 1.950056 3.244333 64 6 0 4.756138 -0.431545 0.749631 65 6 0 5.183449 -1.407070 1.694177 66 6 0 6.168779 -2.333790 1.330006 67 1 0 6.480128 -3.079360 2.062820 68 6 0 6.772643 -2.322099 0.070388 69 6 0 6.377302 -1.329863 -0.829947 70 1 0 6.846882 -1.286834 -1.813728 71 6 0 5.385348 -0.389371 -0.524218 72 6 0 4.628047 -1.483591 3.101555 73 1 0 3.588034 -1.837408 3.103450 74 1 0 5.230998 -2.168102 3.712126 75 1 0 4.621042 -0.491549 3.572476 76 6 0 7.803685 -3.358998 -0.312838 77 1 0 8.356145 -3.714142 0.566920 78 1 0 7.325751 -4.235966 -0.776857 79 1 0 8.523721 -2.955432 -1.036788 80 6 0 5.038880 0.628513 -1.584496 81 1 0 5.410756 1.625163 -1.316681 82 1 0 5.478241 0.336978 -2.544240 83 1 0 3.956296 0.708609 -1.719258 84 1 0 -5.157797 6.362806 -3.405257 85 6 0 -5.274549 5.476395 -4.042083 86 6 0 -4.712331 4.244410 -3.370589 87 1 0 -4.755679 5.679407 -4.991672 88 1 0 -6.340910 5.351062 -4.272666 89 6 0 -3.734361 4.340139 -2.380954 90 6 0 -5.142724 2.964794 -3.729731 91 6 0 -3.179026 3.217262 -1.747676 92 1 0 -3.398505 5.329311 -2.066683 93 1 0 -5.914106 2.856133 -4.493298 94 6 0 -4.611068 1.809344 -3.147897 95 6 0 -3.608648 1.918692 -2.135993 96 6 0 -2.170637 3.502036 -0.657296 97 6 0 -5.150219 0.476293 -3.627218 98 15 0 -2.982541 0.279534 -1.528425 99 1 0 -1.139807 3.338713 -1.000392 100 1 0 -2.255125 4.545418 -0.327515 101 1 0 -2.305471 2.864431 0.222295 102 1 0 -5.703794 -0.044693 -2.834883 103 1 0 -5.822980 0.622196 -4.481428 104 1 0 -4.333301 -0.194108 -3.930636 105 14 0 -0.939391 0.515843 -0.513910 106 6 0 -4.394811 -0.465417 -0.584956 107 15 0 0.501680 -1.212649 -1.052151 108 6 0 -4.663627 -1.847238 -0.799622 109 6 0 -5.259032 0.272536 0.266142 110 6 0 1.654912 -0.874319 -2.465863 111 6 0 -0.082401 -2.968267 -1.388739 112 6 0 -5.746864 -2.451270 -0.155165 113 6 0 -3.801644 -2.705775 -1.693093 114 6 0 -6.333929 -0.381834 0.886384 115 6 0 -5.079255 1.741686 0.559078 116 6 0 2.801874 -1.715655 -2.559054 117 6 0 1.459193 0.137357 -3.444817 118 6 0 0.046043 -4.028168 -0.449555 119 6 0 -0.682556 -3.247264 -2.651372 120 1 0 -5.931043 -3.512219 -0.329869 121 6 0 -6.595196 -1.739476 0.699245 122 1 0 -2.795815 -2.831777 -1.278709 123 1 0 -4.239386 -3.704542 -1.812091 124 1 0 -3.676053 -2.251061 -2.683638 125 1 0 -6.982884 0.196465 1.545327 126 1 0 -5.386957 2.363979 -0.290223 127 1 0 -5.674423 2.030711 1.433748 128 1 0 -4.033010 1.979598 0.766941 129 6 0 3.701947 -1.532504 -3.612717 130 6 0 3.122154 -2.812762 -1.567960 131 6 0 2.419557 0.294968 -4.455685 132 6 0 0.259058 1.056005 -3.508767 133 6 0 -0.447133 -5.299975 -0.778809 134 6 0 0.727657 -3.902830 0.890944 135 6 0 -1.120518 -4.545911 -2.935977 136 6 0 -0.941061 -2.200036 -3.707809 137 6 0 -7.746844 -2.425777 1.397342 138 1 0 4.573876 -2.183997 -3.666375 139 6 0 3.542850 -0.524181 -4.563562 140 1 0 2.402849 -3.638093 -1.635534 141 1 0 4.128518 -3.203445 -1.750808 142 1 0 3.106867 -2.439925 -0.536322 143 1 0 2.263815 1.078975 -5.197261 144 1 0 0.280949 1.813010 -2.717196 145 1 0 0.237824 1.578375 -4.473346 146 1 0 -0.685557 0.514262 -3.403362 147 1 0 -0.348873 -6.097302 -0.041863 148 6 0 -1.029263 -5.587047 -2.012583 149 1 0 0.291413 -3.121338 1.517492 150 1 0 0.652395 -4.847083 1.443933 151 1 0 1.789853 -3.656899 0.775523 152 1 0 -1.576051 -4.734812 -3.908351 153 1 0 -0.013357 -1.833987 -4.160811 154 1 0 -1.571458 -2.615535 -4.503012 155 1 0 -1.472818 -1.345072 -3.272613 156 1 0 -8.374755 -2.972774 0.679804 157 1 0 -7.382576 -3.158693 2.132687 158 1 0 -8.378853 -1.701561 1.926277 159 6 0 4.577057 -0.301862 -5.641071 160 6 0 -1.568888 -6.962098 -2.328929 161 1 0 5.408146 0.310308 -5.257444 162 1 0 5.002916 -1.253255 -5.985766 163 1 0 4.148789 0.223934 -6.503745 164 1 0 -2.660263 -6.994281 -2.189575 165 1 0 -1.365093 -7.237566 -3.372167 166 1 0 -1.126327 -7.722855 -1.673697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304736 0.0219835 0.0205946 Leave Link 202 at Thu May 12 08:21:39 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.6049067629 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= 166 NActive= 166 NUniq= 166 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= -0.4561950860 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.1487116768 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 08:21:39 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2848078432 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1882 1903 1904 1911 1911 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 08:37:53 2016, MaxMem= 2147483648 cpu: 7758.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 08:38:12 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000007 0.000047 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 May 12 08:38:53 2016, MaxMem= 2147483648 cpu: 205.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801752616 DIIS: error= 3.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801752616 IErMin= 1 ErrMin= 3.33D-05 ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.85D-04 OVMax= 3.17D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 E= -4739.89802255205 Delta-E= -0.000005025897 Rises=F Damp=F DIIS: error= 9.46D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802255205 IErMin= 2 ErrMin= 9.46D-07 ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.100D+01 Coeff: -0.295D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.14D-05 DE=-5.03D-06 OVMax= 7.54D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 9.90D-01 E= -4739.89802250330 Delta-E= 0.000000048756 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802255205 IErMin= 2 ErrMin= 9.46D-07 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 8.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-02 0.731D+00 0.273D+00 Coeff: -0.393D-02 0.731D+00 0.273D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=2.17D-05 DE= 4.88D-08 OVMax= 7.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 9.96D-01 2.56D-01 E= -4739.89802255960 Delta-E= -0.000000056305 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802255960 IErMin= 4 ErrMin= 8.15D-07 ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 8.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.365D+00 0.206D+00 0.431D+00 Coeff: -0.221D-02 0.365D+00 0.206D+00 0.431D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=6.28D-06 DE=-5.63D-08 OVMax= 2.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 9.96D-01 3.41D-01 4.90D-01 E= -4739.89802256261 Delta-E= -0.000000003009 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802256261 IErMin= 5 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-10 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-03 0.147D+00 0.104D+00 0.304D+00 0.446D+00 Coeff: -0.947D-03 0.147D+00 0.104D+00 0.304D+00 0.446D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.37D-06 DE=-3.01D-09 OVMax= 7.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.77D-09 CP: 1.00D+00 9.96D-01 3.33D-01 5.34D-01 4.29D-01 E= -4739.89802256265 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802256265 IErMin= 6 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 4.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.393D-01 0.385D-01 0.148D+00 0.354D+00 0.420D+00 Coeff: -0.278D-03 0.393D-01 0.385D-01 0.148D+00 0.354D+00 0.420D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.80D-09 MaxDP=1.16D-06 DE=-4.00D-11 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-09 CP: 1.00D+00 9.96D-01 3.37D-01 5.34D-01 5.84D-01 CP: 3.88D-01 E= -4739.89802256322 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802256322 IErMin= 7 ErrMin= 8.45D-08 ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-04 0.551D-02 0.127D-01 0.661D-01 0.206D+00 0.338D+00 Coeff-Com: 0.372D+00 Coeff: -0.606D-04 0.551D-02 0.127D-01 0.661D-01 0.206D+00 0.338D+00 Coeff: 0.372D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=4.66D-07 DE=-5.71D-10 OVMax= 1.28D-06 SCF Done: E(RB97D) = -4739.89802256 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0031 KE= 4.725051117884D+03 PE=-4.486308355909D+04 EE= 1.852698570697D+04 Leave Link 502 at Thu May 12 08:50:22 2016, MaxMem= 2147483648 cpu: 5200.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 08:50:34 2016, MaxMem= 2147483648 cpu: 28.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 08:50:39 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 08:53:34 2016, MaxMem= 2147483648 cpu: 1332.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57788301D-01-4.24627759D-01-1.13541997D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000010599 0.000006234 -0.000007551 2 15 -0.000001471 -0.000013480 0.000006179 3 14 0.000006376 0.000010394 0.000009749 4 6 -0.000010263 -0.000000171 0.000000821 5 6 -0.000000333 -0.000003588 0.000005642 6 6 0.000005889 -0.000003554 0.000000388 7 1 -0.000004282 0.000003192 0.000001325 8 6 -0.000002190 0.000007323 0.000007404 9 6 0.000004816 0.000009722 -0.000007276 10 1 0.000003498 0.000001039 -0.000001468 11 6 0.000008001 -0.000011141 0.000003558 12 6 0.000000151 0.000001662 -0.000017038 13 1 0.000000764 0.000000994 0.000003136 14 1 0.000003536 0.000001046 -0.000003084 15 1 -0.000000540 0.000001607 0.000006020 16 6 -0.000001401 0.000001721 0.000003114 17 1 0.000003660 0.000000729 0.000000391 18 1 0.000003378 0.000003212 -0.000002127 19 1 0.000000738 0.000000750 -0.000001054 20 6 0.000009120 -0.000000962 -0.000007497 21 1 0.000002046 0.000000825 0.000003161 22 1 0.000001528 0.000000259 -0.000000983 23 1 -0.000008106 0.000007897 0.000002155 24 6 0.000007981 -0.000015556 0.000034484 25 6 -0.000003511 0.000013439 -0.000012401 26 6 -0.000008713 -0.000003244 -0.000008420 27 1 -0.000000453 -0.000001197 -0.000001427 28 6 0.000004139 -0.000000120 0.000015768 29 6 -0.000005100 -0.000007285 0.000002818 30 1 0.000001572 0.000000804 0.000003269 31 6 -0.000000919 0.000012610 -0.000020750 32 6 0.000001167 -0.000000747 -0.000005149 33 1 -0.000001129 -0.000004138 0.000000029 34 1 -0.000007635 0.000003043 0.000001370 35 1 -0.000000961 0.000005751 0.000000260 36 6 0.000002282 -0.000002443 -0.000000715 37 1 -0.000004561 0.000003547 0.000003334 38 1 -0.000004442 0.000000329 -0.000001558 39 1 0.000000253 0.000001491 0.000000703 40 6 0.000004492 -0.000004045 -0.000001404 41 1 -0.000003953 0.000004467 -0.000003044 42 1 -0.000001178 -0.000000083 -0.000004821 43 1 -0.000005130 0.000002166 0.000002014 44 6 -0.000000362 0.000023817 -0.000008015 45 6 -0.000005217 -0.000018841 0.000005370 46 6 0.000004099 -0.000001379 -0.000003623 47 1 0.000001038 -0.000000884 -0.000002387 48 6 0.000009465 0.000008802 -0.000000189 49 6 0.000005728 0.000004096 -0.000003354 50 1 0.000003315 -0.000002645 0.000002017 51 6 -0.000008342 -0.000016153 0.000003792 52 6 0.000000687 0.000000904 -0.000004734 53 1 0.000002598 -0.000004382 0.000001780 54 1 -0.000001150 -0.000001896 0.000001747 55 1 0.000002669 0.000003122 -0.000001483 56 6 0.000002467 -0.000000497 -0.000002173 57 1 0.000004188 -0.000003436 -0.000001334 58 1 0.000000655 -0.000002064 -0.000000890 59 1 0.000003801 -0.000002100 0.000001752 60 6 0.000003107 -0.000003211 0.000005435 61 1 0.000001755 -0.000001700 0.000000339 62 1 -0.000000507 -0.000004369 0.000000413 63 1 0.000004011 -0.000002293 -0.000001879 64 6 -0.000008363 -0.000017284 -0.000005139 65 6 -0.000007572 0.000010896 0.000002793 66 6 0.000000721 -0.000009287 0.000002800 67 1 -0.000000880 -0.000002906 0.000001677 68 6 0.000005244 -0.000007509 -0.000001805 69 6 0.000001499 0.000004110 0.000001972 70 1 0.000000145 -0.000003618 -0.000003448 71 6 -0.000008393 -0.000004526 -0.000004397 72 6 0.000004902 0.000006734 0.000009259 73 1 0.000000815 -0.000005411 0.000001665 74 1 -0.000003432 -0.000000816 -0.000000477 75 1 -0.000002820 -0.000007278 0.000000597 76 6 0.000002587 -0.000004092 -0.000002119 77 1 -0.000002903 -0.000003166 -0.000001654 78 1 -0.000000819 -0.000001704 0.000000180 79 1 -0.000001948 -0.000005007 0.000003284 80 6 0.000008781 0.000002499 -0.000003802 81 1 -0.000000977 -0.000001406 -0.000001218 82 1 -0.000004807 -0.000001282 0.000003611 83 1 0.000001512 -0.000002984 -0.000001482 84 1 0.000002045 0.000000482 -0.000002572 85 6 0.000001121 0.000003146 -0.000000217 86 6 0.000001074 0.000012745 -0.000003852 87 1 0.000001269 0.000001317 0.000000101 88 1 0.000004171 0.000003616 -0.000000048 89 6 -0.000002882 0.000002025 -0.000001630 90 6 0.000003305 -0.000000181 -0.000002824 91 6 0.000009789 -0.000000660 0.000010029 92 1 0.000002020 0.000003776 0.000000180 93 1 -0.000001010 0.000001504 -0.000001665 94 6 0.000002688 -0.000003728 -0.000005658 95 6 -0.000000124 0.000006710 0.000000980 96 6 0.000002933 0.000003320 -0.000004469 97 6 -0.000007867 -0.000001352 0.000010918 98 15 -0.000009330 -0.000011648 -0.000019775 99 1 -0.000005160 -0.000000723 0.000000627 100 1 0.000003696 0.000001005 -0.000001652 101 1 0.000004712 0.000004376 0.000004112 102 1 0.000002738 0.000000871 -0.000007800 103 1 0.000000383 0.000000472 0.000003007 104 1 0.000004478 0.000002785 -0.000000236 105 14 0.000001780 -0.000007543 -0.000001284 106 6 0.000000750 -0.000001995 0.000016160 107 15 0.000001935 0.000013845 0.000011822 108 6 0.000010255 0.000002363 -0.000015995 109 6 0.000008189 0.000013116 -0.000000041 110 6 -0.000000338 0.000007093 -0.000023673 111 6 -0.000018537 -0.000013590 -0.000017020 112 6 0.000002379 0.000000363 0.000000206 113 6 0.000005383 0.000007394 0.000005742 114 6 -0.000003766 0.000001249 -0.000001227 115 6 -0.000009820 -0.000001344 0.000002173 116 6 -0.000012310 -0.000003977 0.000010867 117 6 -0.000004881 -0.000004518 -0.000005723 118 6 0.000008472 0.000008132 0.000004952 119 6 0.000000275 0.000008620 0.000004306 120 1 -0.000002614 0.000000790 0.000000291 121 6 -0.000008362 0.000002809 0.000005588 122 1 -0.000007022 0.000001389 0.000000302 123 1 0.000000152 0.000002331 -0.000000694 124 1 0.000002051 0.000002323 -0.000001548 125 1 -0.000001120 0.000004773 0.000003024 126 1 0.000005306 0.000000439 0.000001066 127 1 0.000002086 0.000002245 -0.000002905 128 1 0.000002595 0.000004978 -0.000000480 129 6 -0.000001811 -0.000007701 0.000000805 130 6 -0.000000754 0.000005098 0.000005828 131 6 -0.000003848 0.000000437 0.000008195 132 6 0.000000413 -0.000000486 0.000006799 133 6 -0.000005513 0.000001193 0.000012091 134 6 -0.000001740 -0.000002136 -0.000003066 135 6 0.000009150 -0.000001082 -0.000000053 136 6 -0.000003755 0.000002423 0.000002846 137 6 -0.000002575 0.000004315 0.000002677 138 1 0.000003496 -0.000002795 -0.000000573 139 6 0.000006538 -0.000002319 -0.000006752 140 1 0.000000947 -0.000001991 -0.000000569 141 1 -0.000001814 -0.000002928 0.000000399 142 1 -0.000000824 -0.000004859 0.000001604 143 1 -0.000000141 0.000002421 -0.000002469 144 1 -0.000002933 -0.000005185 -0.000004807 145 1 0.000002253 0.000002627 0.000003674 146 1 0.000004333 0.000002670 0.000000704 147 1 -0.000002177 -0.000001370 0.000003608 148 6 -0.000008183 -0.000007074 -0.000011141 149 1 0.000000225 -0.000005339 0.000002978 150 1 -0.000001558 0.000002009 0.000001722 151 1 -0.000005673 -0.000002328 -0.000000757 152 1 -0.000004085 -0.000001121 -0.000003113 153 1 0.000002847 0.000000796 -0.000002311 154 1 0.000000799 0.000001987 0.000003358 155 1 -0.000000709 -0.000015189 0.000000846 156 1 -0.000001430 0.000004321 0.000001461 157 1 -0.000002257 0.000003692 -0.000002118 158 1 0.000000361 0.000000941 -0.000000764 159 6 0.000003148 -0.000002416 -0.000003142 160 6 -0.000001219 -0.000000789 -0.000003996 161 1 -0.000000333 -0.000002558 -0.000001735 162 1 -0.000001659 0.000000296 0.000001611 163 1 0.000000905 -0.000003871 0.000001775 164 1 -0.000001485 -0.000000060 0.000005044 165 1 -0.000006052 0.000002115 0.000003551 166 1 -0.000002785 -0.000000237 -0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034484 RMS 0.000005674 Leave Link 716 at Thu May 12 08:53:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000027574 RMS 0.000004702 Search for a local minimum. Step number 39 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47017D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.06D-07 DEPred=-8.91D-08 R= 3.44D+00 Trust test= 3.44D+00 RLast= 1.18D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00018 0.00170 0.00380 0.00489 0.00529 Eigenvalues --- 0.00539 0.00542 0.00555 0.00569 0.00575 Eigenvalues --- 0.00577 0.00578 0.00579 0.00581 0.00582 Eigenvalues --- 0.00585 0.00589 0.00597 0.00600 0.00614 Eigenvalues --- 0.00616 0.00618 0.00632 0.00678 0.00798 Eigenvalues --- 0.00861 0.01075 0.01129 0.01168 0.01174 Eigenvalues --- 0.01195 0.01200 0.01210 0.01244 0.01254 Eigenvalues --- 0.01255 0.01276 0.01285 0.01287 0.01308 Eigenvalues --- 0.01318 0.01338 0.01339 0.01371 0.01379 Eigenvalues --- 0.01402 0.01431 0.01446 0.01451 0.01463 Eigenvalues --- 0.01468 0.01472 0.01474 0.01485 0.01490 Eigenvalues --- 0.01522 0.01591 0.01634 0.01690 0.01727 Eigenvalues --- 0.01744 0.01777 0.01804 0.01815 0.01893 Eigenvalues --- 0.01902 0.01906 0.01919 0.01934 0.01943 Eigenvalues --- 0.01972 0.01999 0.02024 0.02028 0.02030 Eigenvalues --- 0.02030 0.02031 0.02033 0.02033 0.02034 Eigenvalues --- 0.02034 0.02036 0.02038 0.02040 0.02046 Eigenvalues --- 0.02048 0.02049 0.02051 0.02056 0.02059 Eigenvalues --- 0.02061 0.02062 0.02064 0.02068 0.02074 Eigenvalues --- 0.02090 0.02125 0.02410 0.02967 0.03230 Eigenvalues --- 0.03340 0.03415 0.03925 0.04147 0.04348 Eigenvalues --- 0.05115 0.05556 0.06000 0.06498 0.06622 Eigenvalues --- 0.06896 0.06946 0.06972 0.06981 0.06991 Eigenvalues --- 0.07026 0.07042 0.07051 0.07052 0.07056 Eigenvalues --- 0.07061 0.07064 0.07065 0.07066 0.07068 Eigenvalues --- 0.07069 0.07073 0.07087 0.07089 0.07097 Eigenvalues --- 0.07104 0.07112 0.07124 0.07129 0.07133 Eigenvalues --- 0.07140 0.07146 0.07148 0.07148 0.07150 Eigenvalues --- 0.07153 0.07154 0.07164 0.07164 0.07176 Eigenvalues --- 0.07181 0.07184 0.07190 0.07198 0.07215 Eigenvalues --- 0.07220 0.07224 0.07250 0.07284 0.07300 Eigenvalues --- 0.07372 0.07457 0.07498 0.07854 0.08271 Eigenvalues --- 0.08679 0.09784 0.10500 0.10969 0.11432 Eigenvalues --- 0.11997 0.12368 0.13291 0.14358 0.15362 Eigenvalues --- 0.15632 0.15733 0.15846 0.15938 0.15965 Eigenvalues --- 0.15975 0.15983 0.15986 0.15989 0.15993 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16009 0.16009 0.16015 0.16020 Eigenvalues --- 0.16022 0.16040 0.16044 0.16077 0.16099 Eigenvalues --- 0.16134 0.16161 0.16242 0.16264 0.16422 Eigenvalues --- 0.16540 0.16805 0.17097 0.17480 0.18252 Eigenvalues --- 0.19203 0.20862 0.21142 0.21244 0.21378 Eigenvalues --- 0.21654 0.21743 0.21872 0.22286 0.23190 Eigenvalues --- 0.23402 0.23416 0.23451 0.23457 0.23462 Eigenvalues --- 0.23467 0.23471 0.23476 0.23483 0.23484 Eigenvalues --- 0.23491 0.23494 0.23504 0.23510 0.23547 Eigenvalues --- 0.23656 0.24044 0.24120 0.24466 0.24769 Eigenvalues --- 0.24794 0.24873 0.24941 0.24958 0.24967 Eigenvalues --- 0.24975 0.24979 0.24987 0.24988 0.24990 Eigenvalues --- 0.24993 0.24993 0.24996 0.24996 0.24998 Eigenvalues --- 0.24998 0.24999 0.25020 0.25070 0.25134 Eigenvalues --- 0.25260 0.25309 0.25576 0.26374 0.26809 Eigenvalues --- 0.27702 0.28186 0.29606 0.30205 0.30336 Eigenvalues --- 0.30535 0.30571 0.30602 0.30618 0.30701 Eigenvalues --- 0.30831 0.30878 0.30923 0.30934 0.30940 Eigenvalues --- 0.30942 0.30962 0.30975 0.30996 0.31035 Eigenvalues --- 0.31052 0.31082 0.31118 0.31222 0.31308 Eigenvalues --- 0.31602 0.31991 0.32411 0.32693 0.33276 Eigenvalues --- 0.33293 0.33304 0.33315 0.33323 0.33335 Eigenvalues --- 0.33342 0.33361 0.33395 0.33434 0.33479 Eigenvalues --- 0.33489 0.33504 0.33509 0.33521 0.33572 Eigenvalues --- 0.33581 0.33583 0.33587 0.33598 0.33620 Eigenvalues --- 0.33625 0.33628 0.33631 0.33647 0.33651 Eigenvalues --- 0.33653 0.33654 0.33665 0.33676 0.33682 Eigenvalues --- 0.33688 0.33702 0.33705 0.33712 0.33715 Eigenvalues --- 0.33723 0.33731 0.33733 0.33737 0.33741 Eigenvalues --- 0.33743 0.33747 0.33752 0.33759 0.33761 Eigenvalues --- 0.33768 0.33771 0.33776 0.33786 0.33790 Eigenvalues --- 0.33807 0.33817 0.33826 0.33837 0.33876 Eigenvalues --- 0.33910 0.33924 0.33942 0.33972 0.33989 Eigenvalues --- 0.34022 0.34052 0.34110 0.34140 0.34215 Eigenvalues --- 0.34336 0.34363 0.34409 0.34446 0.34454 Eigenvalues --- 0.34463 0.34469 0.34472 0.34473 0.34475 Eigenvalues --- 0.34479 0.34498 0.34524 0.34531 0.34538 Eigenvalues --- 0.34542 0.34583 0.34616 0.34677 0.34796 Eigenvalues --- 0.35506 0.36278 0.36925 0.37882 0.38091 Eigenvalues --- 0.38637 0.38932 0.39226 0.39367 0.39480 Eigenvalues --- 0.39719 0.39803 0.40067 0.40333 0.40612 Eigenvalues --- 0.40753 0.41318 0.42063 0.42263 0.42350 Eigenvalues --- 0.42389 0.42456 0.42685 0.42790 0.43230 Eigenvalues --- 0.43598 0.44049 0.44127 0.44195 0.44223 Eigenvalues --- 0.44309 0.44489 0.44549 0.44574 0.44620 Eigenvalues --- 0.44635 0.44664 0.44687 0.44710 0.44887 Eigenvalues --- 0.45089 0.45190 0.45235 0.45279 0.45329 Eigenvalues --- 0.45368 0.45450 0.45470 0.45538 0.46366 Eigenvalues --- 0.48399 0.53470 0.55578 0.60957 0.69997 Eigenvalues --- 0.80405 0.83559 0.87841 1.01054 1.08062 Eigenvalues --- 1.09672 1.20514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.99647814D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.80D-07 SmlDif= 1.00D-05 RMS Error= 0.1263760978D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.08704 0.27659 -0.56279 0.16491 0.03424 Iteration 1 RMS(Cart)= 0.00071723 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.88D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60406 0.00000 0.00003 -0.00002 0.00001 4.60407 R2 3.52479 0.00000 -0.00001 -0.00001 -0.00002 3.52478 R3 3.53206 0.00001 -0.00001 0.00002 0.00001 3.53207 R4 4.31907 0.00000 0.00003 0.00001 0.00004 4.31910 R5 4.30683 -0.00001 0.00001 -0.00004 -0.00003 4.30680 R6 3.52231 0.00001 0.00001 0.00004 0.00005 3.52236 R7 3.51698 0.00000 -0.00002 -0.00002 -0.00004 3.51694 R8 4.73948 0.00001 -0.00002 -0.00002 -0.00004 4.73944 R9 2.68551 0.00000 0.00000 0.00001 0.00001 2.68552 R10 2.67798 0.00001 0.00000 0.00002 0.00002 2.67800 R11 2.65062 0.00000 0.00000 0.00001 0.00001 2.65063 R12 2.85709 0.00000 0.00000 0.00001 0.00001 2.85710 R13 2.06038 0.00001 -0.00001 0.00000 0.00000 2.06037 R14 2.63572 0.00001 0.00000 0.00000 0.00000 2.63572 R15 2.64057 0.00001 -0.00001 0.00001 0.00000 2.64057 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R18 2.64235 0.00001 0.00000 0.00000 0.00000 2.64235 R19 2.83980 0.00000 0.00000 0.00001 0.00001 2.83981 R20 2.07279 0.00000 -0.00001 0.00000 -0.00001 2.07278 R21 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R22 2.06614 -0.00001 0.00001 0.00000 0.00001 2.06615 R23 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 R24 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R25 2.07474 0.00000 0.00000 0.00000 0.00000 2.07475 R26 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07528 -0.00001 0.00000 -0.00001 -0.00001 2.07527 R29 2.66570 0.00000 -0.00001 0.00000 -0.00001 2.66569 R30 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0.68552 D408 2.80185 0.00000 -0.00070 -0.00174 -0.00243 2.79942 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005878 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-6.922310D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 08:53:45 2016, MaxMem= 2147483648 cpu: 80.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.74D-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 15 0 -0.512544 0.138343 1.699577 2 15 0 3.397936 0.736603 1.253558 3 14 0 1.678263 -0.752494 1.114201 4 6 0 -1.195072 1.687529 2.482688 5 6 0 -2.514204 1.674013 3.011159 6 6 0 -3.044482 2.863717 3.531586 7 1 0 -4.061715 2.845591 3.923591 8 6 0 -2.330839 4.061950 3.549461 9 6 0 -1.034125 4.052420 3.028913 10 1 0 -0.449029 4.972372 3.028737 11 6 0 -0.455610 2.896368 2.495970 12 6 0 -3.409881 0.456289 3.039152 13 1 0 -3.131329 -0.226882 3.850818 14 1 0 -4.451614 0.761113 3.183603 15 1 0 -3.361281 -0.109911 2.105081 16 6 0 -2.950359 5.334830 4.077954 17 1 0 -3.369312 5.935123 3.255924 18 1 0 -3.765567 5.117848 4.779757 19 1 0 -2.203714 5.956126 4.589733 20 6 0 0.943296 2.981850 1.953710 21 1 0 0.991439 2.569384 0.943589 22 1 0 1.296183 4.018364 1.921455 23 1 0 1.640468 2.401925 2.573106 24 6 0 -0.871719 -1.176926 2.978081 25 6 0 -1.697905 -2.298230 2.754582 26 6 0 -1.828581 -3.262665 3.766374 27 1 0 -2.466582 -4.127466 3.579246 28 6 0 -1.172761 -3.151650 4.990063 29 6 0 -0.356156 -2.031904 5.194634 30 1 0 0.174228 -1.923691 6.141561 31 6 0 -0.184185 -1.046318 4.219658 32 6 0 -2.487527 -2.527425 1.490626 33 1 0 -2.131191 -1.923306 0.655565 34 1 0 -2.436229 -3.581469 1.192520 35 1 0 -3.545226 -2.277234 1.643607 36 6 0 -1.318311 -4.206393 6.062842 37 1 0 -0.354627 -4.696080 6.265489 38 1 0 -1.660817 -3.762741 7.008499 39 1 0 -2.037550 -4.978815 5.764012 40 6 0 0.738058 0.112260 4.534117 41 1 0 0.195466 1.066024 4.553712 42 1 0 1.213969 -0.036421 5.510657 43 1 0 1.535742 0.211643 3.782548 44 6 0 3.932932 2.412047 0.636311 45 6 0 3.318267 3.161654 -0.389352 46 6 0 3.777211 4.456547 -0.674124 47 1 0 3.288407 5.019249 -1.471391 48 6 0 4.845866 5.033548 0.009537 49 6 0 5.466432 4.271144 1.006827 50 1 0 6.312969 4.692845 1.550827 51 6 0 5.031341 2.985550 1.342097 52 6 0 2.213761 2.626526 -1.262575 53 1 0 1.359154 3.316607 -1.276672 54 1 0 2.567373 2.515225 -2.296544 55 1 0 1.852806 1.650846 -0.931047 56 6 0 5.313100 6.438191 -0.296986 57 1 0 4.957926 7.147036 0.466617 58 1 0 6.409977 6.497571 -0.309969 59 1 0 4.935464 6.778224 -1.269627 60 6 0 5.765574 2.252684 2.446244 61 1 0 6.238005 1.333082 2.075350 62 1 0 6.543620 2.894212 2.878166 63 1 0 5.073909 1.948966 3.244757 64 6 0 4.756084 -0.431810 0.749687 65 6 0 5.183456 -1.407551 1.693983 66 6 0 6.168910 -2.334072 1.329595 67 1 0 6.480331 -3.079789 2.062226 68 6 0 6.772818 -2.321973 0.070009 69 6 0 6.377434 -1.329504 -0.830061 70 1 0 6.847069 -1.286143 -1.813800 71 6 0 5.385388 -0.389187 -0.524112 72 6 0 4.628034 -1.484528 3.101339 73 1 0 3.588183 -1.838823 3.103119 74 1 0 5.231248 -2.168878 3.711829 75 1 0 4.620540 -0.492578 3.572433 76 6 0 7.804002 -3.358632 -0.313489 77 1 0 8.355643 -3.714860 0.566339 78 1 0 7.326323 -4.234987 -0.778927 79 1 0 8.524739 -2.954401 -1.036374 80 6 0 5.038935 0.629043 -1.584069 81 1 0 5.410590 1.625654 -1.315807 82 1 0 5.478492 0.337947 -2.543857 83 1 0 3.956362 0.709011 -1.718994 84 1 0 -5.155518 6.364240 -3.404722 85 6 0 -5.272672 5.477880 -4.041542 86 6 0 -4.710984 4.245639 -3.370073 87 1 0 -4.753742 5.680666 -4.991147 88 1 0 -6.339094 5.353033 -4.272113 89 6 0 -3.733368 4.340945 -2.380052 90 6 0 -5.141584 2.966193 -3.729594 91 6 0 -3.178522 3.217809 -1.746776 92 1 0 -3.397427 5.329979 -2.065443 93 1 0 -5.912756 2.857868 -4.493420 94 6 0 -4.610411 1.810508 -3.147789 95 6 0 -3.608259 1.919411 -2.135567 96 6 0 -2.170560 3.502210 -0.655891 97 6 0 -5.149727 0.477646 -3.627460 98 15 0 -2.982475 0.279976 -1.528416 99 1 0 -1.139541 3.339716 -0.998825 100 1 0 -2.255661 4.545288 -0.325302 101 1 0 -2.305302 2.863851 0.223154 102 1 0 -5.703443 -0.043452 -2.835299 103 1 0 -5.822387 0.623816 -4.481701 104 1 0 -4.332870 -0.192805 -3.930941 105 14 0 -0.939259 0.515867 -0.513842 106 6 0 -4.394905 -0.465107 -0.585258 107 15 0 0.501634 -1.212517 -1.052365 108 6 0 -4.663745 -1.846876 -0.800287 109 6 0 -5.259279 0.272701 0.265804 110 6 0 1.655003 -0.873791 -2.465866 111 6 0 -0.082424 -2.968060 -1.389378 112 6 0 -5.747163 -2.450994 -0.156218 113 6 0 -3.801632 -2.705233 -1.693814 114 6 0 -6.334360 -0.381760 0.885655 115 6 0 -5.079525 1.741794 0.559053 116 6 0 2.802046 -1.715004 -2.559163 117 6 0 1.459254 0.138115 -3.444567 118 6 0 0.046050 -4.028179 -0.450427 119 6 0 -0.682488 -3.246815 -2.652106 120 1 0 -5.931346 -3.511896 -0.331191 121 6 0 -6.595659 -1.739340 0.698157 122 1 0 -2.795844 -2.831286 -1.279364 123 1 0 -4.239317 -3.703997 -1.813044 124 1 0 -3.675962 -2.250348 -2.684277 125 1 0 -6.983443 0.196431 1.544565 126 1 0 -5.386869 2.364269 -0.290234 127 1 0 -5.674969 2.030716 1.433571 128 1 0 -4.033335 1.979588 0.767323 129 6 0 3.702259 -1.531400 -3.612632 130 6 0 3.122216 -2.812457 -1.568403 131 6 0 2.419754 0.296164 -4.455250 132 6 0 0.258963 1.056589 -3.508380 133 6 0 -0.447042 -5.299939 -0.779975 134 6 0 0.727631 -3.903079 0.890123 135 6 0 -1.120383 -4.545433 -2.937000 136 6 0 -0.940987 -2.199375 -3.708330 137 6 0 -7.747595 -2.425708 1.395712 138 1 0 4.574259 -2.182787 -3.666391 139 6 0 3.543187 -0.522788 -4.563183 140 1 0 2.402849 -3.637704 -1.636232 141 1 0 4.128545 -3.203179 -1.751344 142 1 0 3.106950 -2.439942 -0.536643 143 1 0 2.264002 1.080352 -5.196633 144 1 0 0.280722 1.813455 -2.716679 145 1 0 0.237633 1.579122 -4.472864 146 1 0 -0.685564 0.514671 -3.403058 147 1 0 -0.348711 -6.097431 -0.043217 148 6 0 -1.029140 -5.586760 -2.013831 149 1 0 0.291299 -3.121771 1.516837 150 1 0 0.652458 -4.847451 1.442917 151 1 0 1.789803 -3.656999 0.774795 152 1 0 -1.575861 -4.734166 -3.909429 153 1 0 -0.013253 -1.832854 -4.160878 154 1 0 -1.570945 -2.614839 -4.503896 155 1 0 -1.473212 -1.344733 -3.273052 156 1 0 -8.376359 -2.970985 0.677602 157 1 0 -7.383660 -3.160150 2.129690 158 1 0 -8.378716 -1.701770 1.926082 159 6 0 4.577553 -0.299959 -5.640433 160 6 0 -1.568783 -6.961750 -2.330409 161 1 0 5.407961 0.313091 -5.256737 162 1 0 5.004370 -1.251091 -5.984649 163 1 0 4.149135 0.225168 -6.503441 164 1 0 -2.659817 -6.994639 -2.188548 165 1 0 -1.367241 -7.236026 -3.374388 166 1 0 -1.124380 -7.722979 -1.676967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304740 0.0219836 0.0205945 Leave Link 202 at Thu May 12 08:53:46 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.6334511862 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= 166 NActive= 166 NUniq= 166 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= -0.4562018894 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.1772492967 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 08:53:46 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2848278041 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 09:09:56 2016, MaxMem= 2147483648 cpu: 7731.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 09:09:58 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000037 0.000012 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 May 12 09:10:24 2016, MaxMem= 2147483648 cpu: 205.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801708579 DIIS: error= 3.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801708579 IErMin= 1 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 3.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.14D-04 OVMax= 3.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 E= -4739.89802259605 Delta-E= -0.000005510254 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802259605 IErMin= 2 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 3.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.100D+01 Coeff: -0.362D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.00D-05 DE=-5.51D-06 OVMax= 6.34D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 9.93D-01 E= -4739.89802255828 Delta-E= 0.000000037769 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802259605 IErMin= 2 ErrMin= 1.08D-06 ErrMax= 3.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.717D+00 0.287D+00 Coeff: -0.409D-02 0.717D+00 0.287D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.77D-05 DE= 3.78D-08 OVMax= 6.28D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 1.00D+00 9.97D-01 2.63D-01 E= -4739.89802260067 Delta-E= -0.000000042393 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802260067 IErMin= 4 ErrMin= 7.92D-07 ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.376D+00 0.218D+00 0.408D+00 Coeff: -0.236D-02 0.376D+00 0.218D+00 0.408D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=7.34D-06 DE=-4.24D-08 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 9.98D-01 3.38D-01 3.65D-01 E= -4739.89802260385 Delta-E= -0.000000003176 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802260385 IErMin= 5 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-03 0.145D+00 0.109D+00 0.309D+00 0.438D+00 Coeff: -0.957D-03 0.145D+00 0.109D+00 0.309D+00 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.67D-06 DE=-3.18D-09 OVMax= 7.54D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 1.00D+00 9.98D-01 3.25D-01 4.92D-01 4.83D-01 E= -4739.89802260514 Delta-E= -0.000000001288 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802260514 IErMin= 6 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.339D-01 0.397D-01 0.157D+00 0.343D+00 0.426D+00 Coeff: -0.254D-03 0.339D-01 0.397D-01 0.157D+00 0.343D+00 0.426D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=1.10D-06 DE=-1.29D-09 OVMax= 3.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.95D-09 CP: 1.00D+00 9.98D-01 3.36D-01 4.85D-01 5.72D-01 CP: 3.75D-01 E= -4739.89802260492 Delta-E= 0.000000000218 Rises=F Damp=F DIIS: error= 7.13D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4739.89802260514 IErMin= 7 ErrMin= 7.13D-08 ErrMax= 7.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-04 0.426D-02 0.141D-01 0.731D-01 0.193D+00 0.322D+00 Coeff-Com: 0.393D+00 Coeff: -0.539D-04 0.426D-02 0.141D-01 0.731D-01 0.193D+00 0.322D+00 Coeff: 0.393D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=6.13D-07 DE= 2.18D-10 OVMax= 1.28D-06 SCF Done: E(RB97D) = -4739.89802260 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0031 KE= 4.725050772581D+03 PE=-4.486314036093D+04 EE= 1.852701431645D+04 Leave Link 502 at Thu May 12 09:21:17 2016, MaxMem= 2147483648 cpu: 5075.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 09:21:33 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 09:21:35 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 09:24:23 2016, MaxMem= 2147483648 cpu: 1331.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57872297D-01-4.24628970D-01-1.15434091D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014488 0.000002941 -0.000010314 2 15 -0.000001472 0.000005011 0.000007534 3 14 0.000011765 0.000011646 0.000018533 4 6 -0.000013252 0.000003593 0.000002946 5 6 0.000005087 0.000000248 0.000003881 6 6 0.000004889 -0.000003827 -0.000001770 7 1 -0.000004986 0.000002306 0.000001787 8 6 -0.000004790 0.000005516 0.000010469 9 6 0.000006735 0.000005274 -0.000007244 10 1 0.000003187 0.000001841 -0.000002502 11 6 0.000007544 -0.000012533 0.000000322 12 6 -0.000000493 0.000003458 -0.000022135 13 1 0.000001128 0.000000623 0.000006203 14 1 0.000003308 0.000002715 -0.000002041 15 1 -0.000001180 0.000006396 0.000009338 16 6 -0.000001894 0.000003509 0.000002363 17 1 0.000003543 0.000000369 -0.000000252 18 1 0.000003812 0.000001457 -0.000001689 19 1 0.000001558 0.000000094 -0.000001021 20 6 0.000010124 -0.000001707 -0.000010827 21 1 -0.000000382 -0.000003506 0.000004824 22 1 -0.000001000 0.000000794 0.000000950 23 1 -0.000005756 0.000005425 0.000001846 24 6 -0.000001040 -0.000007710 0.000034206 25 6 -0.000004706 0.000010910 -0.000016030 26 6 -0.000006326 -0.000001210 -0.000011544 27 1 -0.000000508 -0.000001181 -0.000000202 28 6 0.000003908 0.000004063 0.000015506 29 6 -0.000003557 -0.000007819 0.000003152 30 1 0.000001827 0.000001482 0.000003530 31 6 -0.000002264 0.000010933 -0.000019855 32 6 0.000004565 -0.000005243 -0.000005817 33 1 0.000001232 -0.000000655 0.000003567 34 1 -0.000007146 0.000002797 0.000003459 35 1 -0.000001964 0.000004786 0.000001315 36 6 0.000002732 -0.000003377 0.000000083 37 1 -0.000003838 0.000003633 0.000002081 38 1 -0.000004563 0.000001366 -0.000001365 39 1 -0.000000361 0.000001710 -0.000000239 40 6 0.000005629 -0.000007727 -0.000001741 41 1 -0.000004827 0.000002831 -0.000000984 42 1 -0.000000860 -0.000001998 -0.000003699 43 1 -0.000001064 0.000001960 -0.000001705 44 6 0.000001135 0.000024592 -0.000005585 45 6 -0.000008193 -0.000015033 0.000007573 46 6 0.000004830 -0.000001989 -0.000000307 47 1 0.000001121 -0.000000772 -0.000003061 48 6 0.000009000 0.000006902 -0.000002511 49 6 0.000004478 0.000002856 -0.000003265 50 1 0.000003410 -0.000002394 0.000002087 51 6 -0.000010336 -0.000018787 0.000004691 52 6 0.000001976 0.000000756 -0.000008236 53 1 0.000002010 -0.000004350 0.000001444 54 1 -0.000000287 -0.000000647 0.000002035 55 1 0.000003612 0.000003431 0.000000022 56 6 0.000003011 0.000001708 -0.000001844 57 1 0.000003211 -0.000003969 -0.000000591 58 1 0.000001061 -0.000003341 -0.000000597 59 1 0.000003189 -0.000003231 0.000001271 60 6 0.000001025 -0.000005141 0.000004260 61 1 0.000001210 -0.000001644 -0.000000404 62 1 -0.000000857 -0.000002927 -0.000000835 63 1 0.000001977 -0.000002654 -0.000001462 64 6 -0.000002319 -0.000022865 -0.000000753 65 6 -0.000005607 0.000011250 0.000004939 66 6 -0.000001778 -0.000005933 0.000002602 67 1 -0.000001337 -0.000004105 0.000001623 68 6 0.000006067 -0.000005608 -0.000001591 69 6 -0.000000630 0.000004020 0.000001208 70 1 0.000000287 -0.000002707 -0.000003775 71 6 -0.000010005 -0.000003718 -0.000005039 72 6 0.000000530 0.000002957 0.000003198 73 1 -0.000001061 -0.000003894 0.000000635 74 1 -0.000002012 -0.000001559 -0.000001385 75 1 -0.000001481 -0.000005090 -0.000000842 76 6 0.000002565 -0.000006385 -0.000002652 77 1 -0.000002863 -0.000002584 -0.000000347 78 1 -0.000001572 -0.000001584 0.000000440 79 1 -0.000002333 -0.000003355 0.000003164 80 6 0.000011021 -0.000000089 -0.000004631 81 1 0.000002597 -0.000004003 -0.000004503 82 1 -0.000003240 -0.000002625 0.000004371 83 1 0.000001671 -0.000001438 -0.000000207 84 1 0.000002523 -0.000000009 -0.000001230 85 6 0.000001317 0.000004529 -0.000002119 86 6 0.000000862 0.000011310 -0.000003521 87 1 0.000002023 0.000000833 0.000000138 88 1 0.000004003 0.000002299 0.000000746 89 6 -0.000002822 -0.000002592 0.000001273 90 6 0.000001899 -0.000003053 0.000000149 91 6 0.000007826 0.000000401 0.000004308 92 1 0.000002586 0.000004345 0.000001097 93 1 -0.000001089 0.000001034 -0.000002350 94 6 0.000003655 -0.000004564 -0.000007213 95 6 0.000005433 0.000012164 0.000002455 96 6 0.000002774 -0.000000410 -0.000003648 97 6 -0.000006921 -0.000001575 0.000007980 98 15 -0.000005577 -0.000010346 -0.000016306 99 1 -0.000003453 -0.000002624 -0.000000770 100 1 0.000002712 0.000001261 -0.000003314 101 1 0.000003054 0.000000072 0.000002856 102 1 0.000001189 0.000002086 -0.000007711 103 1 0.000000053 0.000002927 0.000001718 104 1 0.000003790 0.000003834 -0.000000672 105 14 -0.000025213 0.000003678 0.000013454 106 6 0.000004050 -0.000001415 0.000012071 107 15 0.000012528 0.000001754 0.000005466 108 6 0.000010250 0.000002590 -0.000019352 109 6 0.000000099 0.000014821 -0.000002490 110 6 -0.000004602 0.000000204 -0.000019868 111 6 -0.000016822 -0.000018943 -0.000021339 112 6 0.000004883 0.000001941 0.000004173 113 6 0.000001732 0.000005863 0.000001986 114 6 0.000000331 0.000004983 -0.000002436 115 6 -0.000004919 -0.000006599 0.000010157 116 6 -0.000015653 -0.000004372 0.000011730 117 6 -0.000000121 0.000002523 -0.000010566 118 6 0.000009734 0.000007275 0.000008551 119 6 -0.000000989 0.000007446 0.000009883 120 1 -0.000002579 -0.000000087 0.000000135 121 6 -0.000007624 0.000001658 0.000003239 122 1 -0.000002828 0.000001581 0.000001727 123 1 -0.000001783 0.000002729 0.000000678 124 1 0.000000777 0.000002369 0.000002245 125 1 -0.000001019 0.000005311 0.000004120 126 1 0.000002014 0.000000598 -0.000001507 127 1 0.000001092 0.000000826 -0.000002133 128 1 0.000004131 0.000005953 -0.000001810 129 6 -0.000004653 -0.000009301 -0.000000428 130 6 0.000003175 0.000012270 0.000006712 131 6 -0.000011519 0.000001665 0.000010897 132 6 0.000005274 -0.000007347 0.000000874 133 6 -0.000002760 0.000005764 0.000013654 134 6 -0.000003097 -0.000002806 -0.000005453 135 6 0.000006037 0.000000750 0.000000386 136 6 -0.000005864 0.000004364 0.000005097 137 6 -0.000003532 0.000002393 0.000002690 138 1 0.000004316 -0.000002739 0.000000235 139 6 0.000005727 -0.000009324 -0.000005009 140 1 -0.000001494 -0.000003934 -0.000002359 141 1 0.000000061 -0.000002098 -0.000001757 142 1 -0.000001796 -0.000004388 -0.000000644 143 1 -0.000000922 0.000003367 -0.000001728 144 1 0.000000111 -0.000000477 -0.000003446 145 1 0.000004777 0.000002986 0.000000942 146 1 0.000007331 0.000003732 -0.000001077 147 1 -0.000003040 -0.000001123 0.000004694 148 6 -0.000006982 -0.000006237 -0.000010892 149 1 -0.000000145 -0.000006027 0.000002511 150 1 -0.000002613 -0.000000203 -0.000000180 151 1 -0.000007061 -0.000005017 -0.000002439 152 1 -0.000003325 -0.000000072 -0.000005110 153 1 0.000003792 0.000001232 -0.000003147 154 1 0.000000009 -0.000000446 0.000004047 155 1 0.000001407 -0.000012482 0.000001459 156 1 -0.000000594 0.000004233 0.000000463 157 1 -0.000001138 0.000004042 -0.000001385 158 1 0.000000579 0.000002317 -0.000001288 159 6 0.000004887 0.000000147 -0.000001859 160 6 -0.000002699 -0.000001624 -0.000003815 161 1 0.000000447 -0.000002505 -0.000001889 162 1 -0.000002690 -0.000001035 0.000002319 163 1 -0.000000660 -0.000003560 0.000002097 164 1 -0.000001708 0.000000207 0.000005291 165 1 -0.000004967 0.000003250 0.000002753 166 1 -0.000001887 0.000000169 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034206 RMS 0.000005989 Leave Link 716 at Thu May 12 09:24:25 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000034279 RMS 0.000004937 Search for a local minimum. Step number 40 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49373D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -4.17D-08 DEPred=-6.92D-08 R= 6.02D-01 Trust test= 6.02D-01 RLast= 1.23D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 -1 ITU= 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00012 0.00144 0.00344 0.00462 0.00529 Eigenvalues --- 0.00538 0.00541 0.00550 0.00568 0.00577 Eigenvalues --- 0.00577 0.00578 0.00579 0.00581 0.00585 Eigenvalues --- 0.00585 0.00590 0.00598 0.00604 0.00610 Eigenvalues --- 0.00616 0.00620 0.00632 0.00675 0.00802 Eigenvalues --- 0.00885 0.01073 0.01127 0.01170 0.01173 Eigenvalues --- 0.01196 0.01200 0.01218 0.01245 0.01254 Eigenvalues --- 0.01255 0.01275 0.01285 0.01288 0.01309 Eigenvalues --- 0.01319 0.01337 0.01353 0.01374 0.01381 Eigenvalues --- 0.01406 0.01436 0.01448 0.01455 0.01463 Eigenvalues --- 0.01468 0.01471 0.01474 0.01485 0.01509 Eigenvalues --- 0.01521 0.01602 0.01646 0.01703 0.01745 Eigenvalues --- 0.01766 0.01784 0.01815 0.01843 0.01895 Eigenvalues --- 0.01903 0.01907 0.01917 0.01935 0.01941 Eigenvalues --- 0.01973 0.01994 0.02025 0.02028 0.02030 Eigenvalues --- 0.02030 0.02031 0.02033 0.02034 0.02034 Eigenvalues --- 0.02036 0.02036 0.02038 0.02039 0.02045 Eigenvalues --- 0.02048 0.02051 0.02052 0.02056 0.02060 Eigenvalues --- 0.02062 0.02062 0.02066 0.02068 0.02076 Eigenvalues --- 0.02086 0.02145 0.02478 0.03018 0.03279 Eigenvalues --- 0.03347 0.03457 0.03955 0.04153 0.04317 Eigenvalues --- 0.05101 0.05580 0.05998 0.06498 0.06612 Eigenvalues --- 0.06895 0.06953 0.06970 0.06982 0.06993 Eigenvalues --- 0.07030 0.07048 0.07051 0.07053 0.07056 Eigenvalues --- 0.07062 0.07063 0.07066 0.07067 0.07068 Eigenvalues --- 0.07069 0.07073 0.07085 0.07089 0.07094 Eigenvalues --- 0.07105 0.07110 0.07124 0.07130 0.07134 Eigenvalues --- 0.07143 0.07146 0.07147 0.07148 0.07149 Eigenvalues --- 0.07153 0.07155 0.07164 0.07164 0.07178 Eigenvalues --- 0.07181 0.07185 0.07191 0.07198 0.07216 Eigenvalues --- 0.07220 0.07224 0.07251 0.07273 0.07300 Eigenvalues --- 0.07401 0.07452 0.07502 0.07841 0.08292 Eigenvalues --- 0.08737 0.09814 0.10613 0.11222 0.11983 Eigenvalues --- 0.12046 0.12651 0.13246 0.14414 0.15362 Eigenvalues --- 0.15635 0.15740 0.15848 0.15931 0.15970 Eigenvalues --- 0.15976 0.15983 0.15986 0.15989 0.15993 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16008 0.16009 0.16013 0.16017 0.16020 Eigenvalues --- 0.16025 0.16042 0.16054 0.16071 0.16096 Eigenvalues --- 0.16115 0.16154 0.16206 0.16247 0.16500 Eigenvalues --- 0.16549 0.16888 0.17067 0.18187 0.18358 Eigenvalues --- 0.19160 0.20776 0.21189 0.21224 0.21381 Eigenvalues --- 0.21681 0.21742 0.21868 0.22264 0.23129 Eigenvalues --- 0.23407 0.23441 0.23447 0.23453 0.23466 Eigenvalues --- 0.23470 0.23471 0.23475 0.23477 0.23487 Eigenvalues --- 0.23491 0.23493 0.23500 0.23513 0.23551 Eigenvalues --- 0.23639 0.23986 0.24193 0.24479 0.24777 Eigenvalues --- 0.24836 0.24905 0.24945 0.24958 0.24969 Eigenvalues --- 0.24975 0.24979 0.24986 0.24989 0.24990 Eigenvalues --- 0.24993 0.24995 0.24996 0.24997 0.24998 Eigenvalues --- 0.24998 0.25012 0.25052 0.25126 0.25155 Eigenvalues --- 0.25311 0.25429 0.25753 0.26394 0.26748 Eigenvalues --- 0.27574 0.28456 0.29437 0.30243 0.30525 Eigenvalues --- 0.30588 0.30594 0.30606 0.30634 0.30692 Eigenvalues --- 0.30823 0.30885 0.30924 0.30934 0.30940 Eigenvalues --- 0.30942 0.30962 0.30983 0.31002 0.31044 Eigenvalues --- 0.31074 0.31086 0.31157 0.31292 0.31344 Eigenvalues --- 0.31630 0.31991 0.32320 0.33088 0.33282 Eigenvalues --- 0.33292 0.33312 0.33321 0.33332 0.33336 Eigenvalues --- 0.33343 0.33359 0.33396 0.33433 0.33474 Eigenvalues --- 0.33492 0.33503 0.33510 0.33525 0.33571 Eigenvalues --- 0.33579 0.33582 0.33592 0.33597 0.33617 Eigenvalues --- 0.33624 0.33626 0.33631 0.33646 0.33652 Eigenvalues --- 0.33653 0.33654 0.33661 0.33676 0.33680 Eigenvalues --- 0.33686 0.33701 0.33706 0.33712 0.33715 Eigenvalues --- 0.33723 0.33731 0.33733 0.33737 0.33741 Eigenvalues --- 0.33744 0.33748 0.33750 0.33759 0.33762 Eigenvalues --- 0.33769 0.33771 0.33777 0.33788 0.33791 Eigenvalues --- 0.33806 0.33818 0.33827 0.33839 0.33883 Eigenvalues --- 0.33896 0.33925 0.33948 0.33972 0.33997 Eigenvalues --- 0.34031 0.34052 0.34111 0.34183 0.34232 Eigenvalues --- 0.34357 0.34377 0.34408 0.34446 0.34454 Eigenvalues --- 0.34461 0.34467 0.34471 0.34473 0.34475 Eigenvalues --- 0.34479 0.34493 0.34524 0.34531 0.34533 Eigenvalues --- 0.34539 0.34544 0.34592 0.34679 0.34816 Eigenvalues --- 0.35938 0.36854 0.37180 0.37968 0.38263 Eigenvalues --- 0.38875 0.39070 0.39269 0.39393 0.39484 Eigenvalues --- 0.39762 0.39844 0.40080 0.40366 0.40663 Eigenvalues --- 0.41019 0.41422 0.42148 0.42317 0.42351 Eigenvalues --- 0.42448 0.42509 0.42743 0.43130 0.43274 Eigenvalues --- 0.43604 0.44054 0.44135 0.44182 0.44228 Eigenvalues --- 0.44295 0.44490 0.44529 0.44588 0.44620 Eigenvalues --- 0.44638 0.44658 0.44689 0.44716 0.44894 Eigenvalues --- 0.45097 0.45186 0.45245 0.45280 0.45329 Eigenvalues --- 0.45412 0.45456 0.45472 0.46118 0.46836 Eigenvalues --- 0.48021 0.54138 0.55709 0.61872 0.77128 Eigenvalues --- 0.81562 0.84707 0.91030 1.00918 1.06889 Eigenvalues --- 1.10296 1.21907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.01964748D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.28D-07 SmlDif= 1.00D-05 RMS Error= 0.1569935096D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35702 0.14384 -0.28654 -0.48307 0.26875 Iteration 1 RMS(Cart)= 0.00113803 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.30D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60407 0.00000 0.00002 -0.00005 -0.00003 4.60404 R2 3.52478 0.00000 -0.00002 0.00000 -0.00002 3.52475 R3 3.53207 0.00000 -0.00001 0.00003 0.00002 3.53209 R4 4.31910 -0.00001 0.00006 -0.00001 0.00004 4.31914 R5 4.30680 0.00000 0.00000 -0.00007 -0.00007 4.30672 R6 3.52236 0.00001 0.00005 0.00002 0.00007 3.52243 R7 3.51694 0.00001 -0.00003 -0.00001 -0.00004 3.51690 R8 4.73944 0.00002 -0.00007 0.00001 -0.00005 4.73939 R9 2.68552 -0.00001 0.00001 0.00001 0.00002 2.68554 R10 2.67800 0.00000 0.00001 0.00001 0.00002 2.67801 R11 2.65063 0.00000 0.00001 0.00000 0.00001 2.65064 R12 2.85710 -0.00001 0.00001 0.00000 0.00000 2.85710 R13 2.06037 0.00001 -0.00001 0.00000 0.00000 2.06037 R14 2.63572 0.00000 0.00000 0.00000 -0.00001 2.63571 R15 2.64057 0.00001 0.00000 0.00001 0.00001 2.64058 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R18 2.64235 0.00001 -0.00001 0.00000 0.00000 2.64235 R19 2.83981 0.00000 0.00000 0.00001 0.00001 2.83982 R20 2.07278 0.00001 -0.00001 0.00000 -0.00001 2.07276 R21 2.06922 0.00000 0.00000 -0.00001 -0.00001 2.06921 R22 2.06615 -0.00001 0.00002 -0.00002 0.00000 2.06614 R23 2.08008 0.00000 0.00000 -0.00001 -0.00001 2.08007 R24 2.07369 0.00000 0.00000 -0.00001 -0.00001 2.07368 R25 2.07475 0.00000 0.00001 0.00000 0.00000 2.07475 R26 2.06386 0.00000 0.00001 -0.00001 0.00000 2.06386 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07527 -0.00001 -0.00001 -0.00001 -0.00002 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-0.00198 -0.00429 -0.37071 D406 -1.39420 0.00000 -0.00232 -0.00204 -0.00436 -1.39856 D407 0.68552 0.00000 -0.00228 -0.00200 -0.00427 0.68125 D408 2.79942 0.00000 -0.00223 -0.00196 -0.00420 2.79522 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009299 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-9.903418D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 09:26:21 2016, MaxMem= 2147483648 cpu: 815.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.45D-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 15 0 -0.512791 0.137439 1.699608 2 15 0 3.397702 0.735828 1.253815 3 14 0 1.677995 -0.753107 1.113772 4 6 0 -1.195382 1.686186 2.483503 5 6 0 -2.514476 1.672325 3.012082 6 6 0 -3.044726 2.861740 3.533218 7 1 0 -4.061931 2.843388 3.925282 8 6 0 -2.331132 4.059989 3.551684 9 6 0 -1.034470 4.050804 3.030986 10 1 0 -0.449399 4.970771 3.031248 11 6 0 -0.455972 2.895060 2.497357 12 6 0 -3.410153 0.454584 3.039452 13 1 0 -3.131579 -0.229018 3.850737 14 1 0 -4.451884 0.759321 3.184071 15 1 0 -3.361583 -0.111123 2.105083 16 6 0 -2.950612 5.332561 4.080967 17 1 0 -3.368279 5.934057 3.259167 18 1 0 -3.766734 5.115203 4.781581 19 1 0 -2.204242 5.952878 4.594338 20 6 0 0.942818 2.980901 1.954837 21 1 0 0.990694 2.569182 0.944398 22 1 0 1.295744 4.017422 1.923222 23 1 0 1.640131 2.400510 2.573620 24 6 0 -0.871940 -1.178580 2.977361 25 6 0 -1.698047 -2.299783 2.753133 26 6 0 -1.828552 -3.264967 3.764248 27 1 0 -2.466395 -4.129750 3.576508 28 6 0 -1.172651 -3.154745 4.987965 29 6 0 -0.356113 -2.035067 5.193248 30 1 0 0.174415 -1.927531 6.140172 31 6 0 -0.184302 -1.048769 4.218965 32 6 0 -2.487664 -2.528159 1.489013 33 1 0 -2.131268 -1.923583 0.654304 34 1 0 -2.436482 -3.582025 1.190261 35 1 0 -3.545338 -2.277945 1.642112 36 6 0 -1.318273 -4.210052 6.060181 37 1 0 -0.353610 -4.696282 6.266347 38 1 0 -1.665788 -3.767632 7.004608 39 1 0 -2.033756 -4.984966 5.758813 40 6 0 0.737968 0.109612 4.534088 41 1 0 0.195363 1.063347 4.554467 42 1 0 1.214074 -0.039742 5.510425 43 1 0 1.535493 0.209560 3.782431 44 6 0 3.932756 2.411612 0.637434 45 6 0 3.318139 3.161729 -0.387880 46 6 0 3.777208 4.456707 -0.672104 47 1 0 3.288412 5.019815 -1.469087 48 6 0 4.845963 5.033294 0.011750 49 6 0 5.466462 4.270397 1.008708 50 1 0 6.313049 4.691776 1.552879 51 6 0 5.031238 2.984708 1.343449 52 6 0 2.213653 2.627043 -1.261384 53 1 0 1.359664 3.317863 -1.276360 54 1 0 2.567704 2.514773 -2.295100 55 1 0 1.851676 1.651867 -0.929508 56 6 0 5.313430 6.437975 -0.294250 57 1 0 4.959553 7.146383 0.470353 58 1 0 6.410319 6.496890 -0.308555 59 1 0 4.934759 6.778939 -1.266157 60 6 0 5.765448 2.251288 2.447255 61 1 0 6.238096 1.332000 2.075858 62 1 0 6.543322 2.892665 2.879701 63 1 0 5.073743 1.946930 3.245481 64 6 0 4.755947 -0.432311 0.749651 65 6 0 5.182980 -1.408583 1.693548 66 6 0 6.168504 -2.334976 1.328965 67 1 0 6.479691 -3.081072 2.061306 68 6 0 6.772775 -2.322261 0.069574 69 6 0 6.377709 -1.329287 -0.830098 70 1 0 6.847642 -1.285444 -1.813673 71 6 0 5.385653 -0.389056 -0.523958 72 6 0 4.627092 -1.486359 3.100690 73 1 0 3.587430 -1.841219 3.101928 74 1 0 5.230414 -2.170639 3.711147 75 1 0 4.618860 -0.494613 3.572176 76 6 0 7.804051 -3.358726 -0.314206 77 1 0 8.354045 -3.716935 0.565839 78 1 0 7.326707 -4.233918 -0.782168 79 1 0 8.526208 -2.953505 -1.035123 80 6 0 5.039678 0.629795 -1.583488 81 1 0 5.411398 1.626205 -1.314596 82 1 0 5.479460 0.339136 -2.543306 83 1 0 3.957164 0.710004 -1.718722 84 1 0 -5.151792 6.367040 -3.403015 85 6 0 -5.269755 5.480837 -4.039896 86 6 0 -4.708920 4.248077 -3.368666 87 1 0 -4.750852 5.683306 -4.989581 88 1 0 -6.336316 5.356876 -4.270300 89 6 0 -3.731752 4.342532 -2.378131 90 6 0 -5.139976 2.968967 -3.728885 91 6 0 -3.177696 3.218875 -1.745049 92 1 0 -3.395572 5.331289 -2.062912 93 1 0 -5.910900 2.861315 -4.493056 94 6 0 -4.609592 1.812806 -3.147315 95 6 0 -3.607764 1.920835 -2.134668 96 6 0 -2.170280 3.502441 -0.653426 97 6 0 -5.149338 0.480349 -3.627641 98 15 0 -2.982546 0.280895 -1.528318 99 1 0 -1.139022 3.341149 -0.996217 100 1 0 -2.256177 4.545013 -0.321446 101 1 0 -2.304885 2.862811 0.224693 102 1 0 -5.703250 -0.040975 -2.835772 103 1 0 -5.821909 0.627112 -4.481846 104 1 0 -4.332668 -0.190213 -3.931391 105 14 0 -0.939186 0.516028 -0.513714 106 6 0 -4.395141 -0.464389 -0.585522 107 15 0 0.501368 -1.212165 -1.052966 108 6 0 -4.664135 -1.846032 -0.801240 109 6 0 -5.259470 0.273108 0.265844 110 6 0 1.654967 -0.872783 -2.466135 111 6 0 -0.082819 -2.967520 -1.390806 112 6 0 -5.747694 -2.450320 -0.157579 113 6 0 -3.802040 -2.704047 -1.695126 114 6 0 -6.334703 -0.381531 0.885276 115 6 0 -5.079526 1.742024 0.559884 116 6 0 2.802140 -1.713807 -2.559511 117 6 0 1.459369 0.139602 -3.444376 118 6 0 0.045652 -4.028157 -0.452405 119 6 0 -0.682905 -3.245612 -2.653657 120 1 0 -5.931971 -3.511121 -0.333057 121 6 0 -6.596189 -1.738968 0.697067 122 1 0 -2.796241 -2.830277 -1.280787 123 1 0 -4.239712 -3.702767 -1.814747 124 1 0 -3.676422 -2.248784 -2.685429 125 1 0 -6.983754 0.196414 1.544431 126 1 0 -5.386623 2.365011 -0.289098 127 1 0 -5.675027 2.030602 1.434475 128 1 0 -4.033319 1.979518 0.768413 129 6 0 3.702677 -1.529501 -3.612585 130 6 0 3.122120 -2.811735 -1.569199 131 6 0 2.420182 0.298321 -4.454668 132 6 0 0.259042 1.058060 -3.507985 133 6 0 -0.447496 -5.299722 -0.782588 134 6 0 0.727327 -3.903805 0.888178 135 6 0 -1.120856 -4.544086 -2.939203 136 6 0 -0.941406 -2.197608 -3.709312 137 6 0 -7.748425 -2.425488 1.393977 138 1 0 4.574785 -2.180731 -3.666422 139 6 0 3.543777 -0.520403 -4.562653 140 1 0 2.402768 -3.636939 -1.637515 141 1 0 4.128466 -3.202404 -1.752140 142 1 0 3.106698 -2.439697 -0.537264 143 1 0 2.264560 1.082883 -5.195683 144 1 0 0.280734 1.814680 -2.716057 145 1 0 0.237740 1.580896 -4.472300 146 1 0 -0.685472 0.516084 -3.402874 147 1 0 -0.349091 -6.097609 -0.046268 148 6 0 -1.029672 -5.585878 -2.016576 149 1 0 0.291036 -3.122860 1.515368 150 1 0 0.652206 -4.848472 1.440467 151 1 0 1.789484 -3.657639 0.772939 152 1 0 -1.576354 -4.732332 -3.911712 153 1 0 -0.013644 -1.830330 -4.161165 154 1 0 -1.570797 -2.612803 -4.505461 155 1 0 -1.474247 -1.343525 -3.273670 156 1 0 -8.378811 -2.967819 0.675041 157 1 0 -7.384859 -3.162535 2.125503 158 1 0 -8.377904 -1.702053 1.926970 159 6 0 4.578508 -0.296768 -5.639387 160 6 0 -1.569524 -6.960660 -2.333703 161 1 0 5.407802 0.317669 -5.255500 162 1 0 5.006863 -1.247487 -5.982801 163 1 0 4.149939 0.227304 -6.502961 164 1 0 -2.659948 -6.994674 -2.187440 165 1 0 -1.371982 -7.232749 -3.378997 166 1 0 -1.121982 -7.722835 -1.683504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304742 0.0219845 0.0205946 Leave Link 202 at Thu May 12 09:26:28 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.7187138564 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= 166 NActive= 166 NUniq= 166 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= -0.4562022976 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.2625115588 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 09:26:32 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2847911325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 09:42:53 2016, MaxMem= 2147483648 cpu: 7775.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 09:43:06 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000035 0.000037 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 May 12 09:48:06 2016, MaxMem= 2147483648 cpu: 2085.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89800788821 DIIS: error= 6.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89800788821 IErMin= 1 ErrMin= 6.02D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 9.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.50D-04 OVMax= 5.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 E= -4739.89802266323 Delta-E= -0.000014775025 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802266323 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.100D+01 Coeff: -0.413D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.44D-05 DE=-1.48D-05 OVMax= 8.30D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 9.95D-01 E= -4739.89802259604 Delta-E= 0.000000067197 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802266323 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.695D+00 0.309D+00 Coeff: -0.405D-02 0.695D+00 0.309D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.39D-05 DE= 6.72D-08 OVMax= 8.26D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 9.97D-01 3.00D-01 E= -4739.89802267171 Delta-E= -0.000000075670 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802267171 IErMin= 4 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.350D+00 0.244D+00 0.408D+00 Coeff: -0.225D-02 0.350D+00 0.244D+00 0.408D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=1.27D-05 DE=-7.57D-08 OVMax= 3.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 9.98D-01 3.81D-01 3.49D-01 E= -4739.89802267988 Delta-E= -0.000000008175 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802267988 IErMin= 5 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 9.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-03 0.138D+00 0.124D+00 0.296D+00 0.442D+00 Coeff: -0.930D-03 0.138D+00 0.124D+00 0.296D+00 0.442D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.77D-06 DE=-8.17D-09 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 9.98D-01 3.67D-01 4.61D-01 4.75D-01 E= -4739.89802268316 Delta-E= -0.000000003274 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802268316 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.268D-01 0.426D-01 0.144D+00 0.363D+00 0.424D+00 Coeff: -0.212D-03 0.268D-01 0.426D-01 0.144D+00 0.363D+00 0.424D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.65D-06 DE=-3.27D-09 OVMax= 5.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-09 CP: 1.00D+00 9.98D-01 3.80D-01 4.59D-01 5.81D-01 CP: 3.76D-01 E= -4739.89802268393 Delta-E= -0.000000000775 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802268393 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-04 0.281D-02 0.165D-01 0.709D-01 0.215D+00 0.316D+00 Coeff-Com: 0.379D+00 Coeff: -0.446D-04 0.281D-02 0.165D-01 0.709D-01 0.215D+00 0.316D+00 Coeff: 0.379D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=8.19D-07 DE=-7.75D-10 OVMax= 2.12D-06 SCF Done: E(RB97D) = -4739.89802268 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0031 KE= 4.725050452168D+03 PE=-4.486331055813D+04 EE= 1.852709957172D+04 Leave Link 502 at Thu May 12 10:01:06 2016, MaxMem= 2147483648 cpu: 5878.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 10:02:00 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 10:02:12 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 10:05:11 2016, MaxMem= 2147483648 cpu: 1330.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57683164D-01-4.24561360D-01-1.14466857D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013935 0.000001686 -0.000013967 2 15 0.000000427 0.000025190 0.000000481 3 14 0.000009194 0.000002897 0.000019431 4 6 -0.000015681 0.000000375 0.000013873 5 6 0.000013908 0.000007241 0.000003197 6 6 0.000002326 -0.000003174 -0.000005824 7 1 -0.000005560 0.000000998 0.000002759 8 6 -0.000006616 0.000003812 0.000012313 9 6 0.000010525 -0.000000824 -0.000005716 10 1 0.000003170 0.000002983 -0.000003627 11 6 0.000009973 -0.000011961 -0.000004848 12 6 0.000001864 0.000003323 -0.000028936 13 1 0.000002781 -0.000002533 0.000010006 14 1 0.000000807 0.000005686 0.000000198 15 1 -0.000000012 0.000006341 0.000008821 16 6 -0.000001772 0.000005163 0.000000857 17 1 0.000003138 0.000000426 -0.000001825 18 1 0.000003605 -0.000001313 -0.000000419 19 1 0.000003452 -0.000000128 -0.000000529 20 6 0.000007452 0.000003059 -0.000011700 21 1 -0.000000401 -0.000008149 0.000002077 22 1 -0.000004170 0.000002023 0.000004370 23 1 -0.000003445 0.000002779 0.000005440 24 6 -0.000001764 -0.000001273 0.000025805 25 6 -0.000009757 0.000006201 -0.000021548 26 6 -0.000005145 0.000002092 -0.000013772 27 1 -0.000001014 -0.000001134 0.000001152 28 6 0.000004822 0.000008124 0.000012674 29 6 -0.000001705 -0.000006649 0.000004789 30 1 0.000002283 0.000002572 0.000003572 31 6 -0.000002788 0.000007028 -0.000016794 32 6 0.000003395 -0.000007398 -0.000001581 33 1 0.000002426 0.000002102 0.000009469 34 1 -0.000005639 0.000002216 0.000006913 35 1 -0.000005344 0.000005093 0.000001951 36 6 0.000002329 -0.000002803 0.000000766 37 1 -0.000001865 0.000003524 0.000000463 38 1 -0.000005122 0.000002933 -0.000000247 39 1 -0.000001898 0.000001314 -0.000001750 40 6 0.000000554 -0.000009647 -0.000004676 41 1 -0.000008966 0.000006296 -0.000001361 42 1 -0.000000448 -0.000003728 -0.000001184 43 1 0.000003768 0.000004605 -0.000002192 44 6 0.000006383 0.000016704 -0.000011389 45 6 -0.000005877 -0.000013744 0.000004868 46 6 0.000005525 -0.000002080 0.000003634 47 1 0.000001058 -0.000000440 -0.000003967 48 6 0.000006620 0.000003775 -0.000004016 49 6 0.000004278 0.000000994 -0.000001151 50 1 0.000003827 -0.000001873 0.000001962 51 6 -0.000008021 -0.000021062 0.000007900 52 6 0.000003201 -0.000001209 -0.000007836 53 1 0.000000498 -0.000003078 0.000000774 54 1 0.000001606 0.000001056 0.000001003 55 1 0.000001405 0.000000099 0.000004114 56 6 0.000003442 0.000002955 -0.000000789 57 1 0.000001549 -0.000004024 0.000000950 58 1 0.000002611 -0.000004926 -0.000000261 59 1 0.000001989 -0.000004341 -0.000000550 60 6 -0.000000716 -0.000004738 0.000002536 61 1 0.000000955 -0.000002516 -0.000002041 62 1 0.000000018 0.000000308 -0.000002662 63 1 -0.000001063 -0.000002797 0.000000256 64 6 -0.000001538 -0.000030042 -0.000005111 65 6 -0.000004078 0.000010033 0.000008268 66 6 -0.000003809 -0.000001188 0.000003546 67 1 -0.000002032 -0.000005653 0.000002095 68 6 0.000006927 -0.000004143 -0.000001038 69 6 -0.000001630 0.000003391 0.000000812 70 1 0.000000852 -0.000002075 -0.000004531 71 6 -0.000011156 -0.000001778 -0.000000139 72 6 0.000000615 -0.000002873 -0.000001781 73 1 -0.000001390 -0.000002964 0.000001974 74 1 0.000001539 -0.000003319 -0.000001791 75 1 0.000000650 -0.000001250 -0.000001291 76 6 0.000001470 -0.000008509 -0.000002664 77 1 -0.000002304 -0.000002048 0.000002222 78 1 -0.000002905 -0.000002225 0.000000217 79 1 -0.000002179 -0.000000724 0.000002067 80 6 0.000002820 -0.000002657 0.000000423 81 1 0.000004160 0.000002224 -0.000000648 82 1 -0.000000084 -0.000003419 0.000004745 83 1 -0.000001319 -0.000000885 0.000002269 84 1 0.000003287 0.000000285 0.000001149 85 6 0.000002194 0.000005279 -0.000004199 86 6 0.000001365 0.000008794 -0.000002672 87 1 0.000003407 0.000000512 -0.000000715 88 1 0.000002609 0.000000327 0.000001471 89 6 -0.000001776 -0.000006154 0.000005319 90 6 0.000000627 -0.000006841 0.000003047 91 6 0.000002141 0.000003211 0.000002410 92 1 0.000003815 0.000005167 0.000002371 93 1 -0.000001455 0.000000763 -0.000003520 94 6 0.000002498 -0.000003700 -0.000006629 95 6 0.000004774 0.000015566 0.000009149 96 6 0.000001609 0.000001358 -0.000006384 97 6 -0.000001905 -0.000001081 0.000005000 98 15 0.000002151 -0.000007658 -0.000014340 99 1 -0.000000511 -0.000002407 -0.000002176 100 1 0.000000686 0.000003263 -0.000004911 101 1 0.000002173 -0.000002542 0.000001398 102 1 -0.000000888 0.000002854 -0.000004387 103 1 -0.000000492 0.000006061 -0.000000627 104 1 0.000004217 0.000004224 -0.000000620 105 14 -0.000054584 0.000014870 0.000016642 106 6 0.000008678 -0.000001259 0.000008474 107 15 0.000025547 -0.000015790 -0.000003374 108 6 0.000008748 0.000003493 -0.000022560 109 6 -0.000007244 0.000014393 -0.000001568 110 6 -0.000002936 0.000000045 -0.000009309 111 6 -0.000009774 -0.000026333 -0.000022648 112 6 0.000006804 0.000002673 0.000008582 113 6 -0.000004865 0.000004591 -0.000004180 114 6 0.000003795 0.000010617 -0.000003881 115 6 0.000005386 -0.000013544 0.000014660 116 6 -0.000017773 -0.000000945 0.000015841 117 6 0.000008485 0.000010895 -0.000011923 118 6 0.000013693 0.000005783 0.000008104 119 6 -0.000000883 0.000006849 0.000013708 120 1 -0.000002399 -0.000001491 -0.000000370 121 6 -0.000005399 -0.000000200 -0.000000487 122 1 0.000001921 0.000002879 0.000005272 123 1 -0.000005261 0.000002150 0.000002332 124 1 -0.000000181 0.000002852 0.000006569 125 1 -0.000001241 0.000005876 0.000005316 126 1 -0.000000826 0.000003330 -0.000011406 127 1 0.000000409 -0.000000163 -0.000001244 128 1 0.000001981 0.000005201 -0.000000666 129 6 -0.000006632 -0.000012411 -0.000004893 130 6 0.000007510 0.000017787 0.000003132 131 6 -0.000020149 0.000001448 0.000011293 132 6 0.000003667 -0.000019303 -0.000000991 133 6 0.000000484 0.000010229 0.000013746 134 6 -0.000001939 0.000005219 -0.000005076 135 6 -0.000000214 0.000001639 -0.000000699 136 6 -0.000006370 0.000005474 0.000005793 137 6 -0.000003972 0.000000186 0.000001937 138 1 0.000005052 -0.000003125 0.000001824 139 6 0.000006578 -0.000017114 -0.000002520 140 1 -0.000009377 -0.000007878 -0.000003630 141 1 0.000002752 -0.000001255 -0.000003946 142 1 0.000000021 -0.000007669 -0.000006118 143 1 -0.000001621 0.000004119 -0.000001273 144 1 0.000000693 0.000002068 0.000001826 145 1 0.000007012 0.000003208 -0.000003001 146 1 0.000005294 -0.000000196 0.000001208 147 1 -0.000004278 -0.000001276 0.000006030 148 6 -0.000005816 -0.000004285 -0.000011283 149 1 0.000000596 -0.000003227 0.000001628 150 1 -0.000003603 -0.000003155 -0.000001657 151 1 -0.000006007 -0.000003799 -0.000003690 152 1 -0.000001731 0.000001580 -0.000007245 153 1 0.000004936 0.000000569 -0.000004478 154 1 -0.000001648 -0.000004399 0.000003783 155 1 0.000003660 -0.000005024 0.000000307 156 1 0.000000149 0.000003513 -0.000001453 157 1 0.000000550 0.000003919 0.000000607 158 1 0.000000306 0.000004970 -0.000001686 159 6 0.000006036 0.000003046 0.000000301 160 6 -0.000004424 -0.000001701 -0.000002948 161 1 0.000002017 -0.000001988 -0.000001608 162 1 -0.000003495 -0.000003763 0.000002597 163 1 -0.000003049 -0.000002669 0.000001623 164 1 -0.000003003 0.000000376 0.000005701 165 1 -0.000003306 0.000004557 0.000000680 166 1 -0.000000209 -0.000000049 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054584 RMS 0.000007082 Leave Link 716 at Thu May 12 10:05:27 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000037072 RMS 0.000005296 Search for a local minimum. Step number 41 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52963D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -7.90D-08 DEPred=-9.90D-08 R= 7.98D-01 Trust test= 7.98D-01 RLast= 2.06D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 1 ITU= -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00010 0.00125 0.00311 0.00455 0.00529 Eigenvalues --- 0.00537 0.00541 0.00549 0.00566 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00582 0.00585 Eigenvalues --- 0.00586 0.00590 0.00598 0.00603 0.00611 Eigenvalues --- 0.00620 0.00623 0.00634 0.00673 0.00801 Eigenvalues --- 0.00908 0.01083 0.01130 0.01170 0.01176 Eigenvalues --- 0.01196 0.01200 0.01216 0.01246 0.01254 Eigenvalues --- 0.01255 0.01275 0.01287 0.01288 0.01318 Eigenvalues --- 0.01324 0.01339 0.01360 0.01376 0.01400 Eigenvalues --- 0.01412 0.01435 0.01449 0.01455 0.01463 Eigenvalues --- 0.01470 0.01473 0.01475 0.01492 0.01510 Eigenvalues --- 0.01526 0.01614 0.01645 0.01706 0.01745 Eigenvalues --- 0.01768 0.01795 0.01815 0.01856 0.01895 Eigenvalues --- 0.01904 0.01908 0.01922 0.01936 0.01954 Eigenvalues --- 0.01972 0.01996 0.02026 0.02028 0.02030 Eigenvalues --- 0.02031 0.02031 0.02034 0.02034 0.02034 Eigenvalues --- 0.02037 0.02037 0.02038 0.02039 0.02046 Eigenvalues --- 0.02048 0.02051 0.02052 0.02056 0.02060 Eigenvalues --- 0.02062 0.02062 0.02068 0.02070 0.02076 Eigenvalues --- 0.02084 0.02138 0.02473 0.03056 0.03296 Eigenvalues --- 0.03367 0.03475 0.03982 0.04197 0.04663 Eigenvalues --- 0.05101 0.05591 0.05997 0.06501 0.06620 Eigenvalues --- 0.06893 0.06952 0.06968 0.06983 0.06998 Eigenvalues --- 0.07029 0.07048 0.07051 0.07053 0.07055 Eigenvalues --- 0.07061 0.07063 0.07066 0.07066 0.07068 Eigenvalues --- 0.07070 0.07073 0.07086 0.07089 0.07097 Eigenvalues --- 0.07106 0.07110 0.07125 0.07131 0.07134 Eigenvalues --- 0.07143 0.07147 0.07148 0.07148 0.07149 Eigenvalues --- 0.07153 0.07156 0.07163 0.07164 0.07180 Eigenvalues --- 0.07183 0.07186 0.07191 0.07199 0.07215 Eigenvalues --- 0.07218 0.07226 0.07251 0.07290 0.07316 Eigenvalues --- 0.07382 0.07460 0.07512 0.07779 0.08311 Eigenvalues --- 0.08818 0.09825 0.10633 0.11227 0.11936 Eigenvalues --- 0.12018 0.12668 0.13218 0.14559 0.15352 Eigenvalues --- 0.15647 0.15749 0.15841 0.15927 0.15971 Eigenvalues --- 0.15978 0.15985 0.15986 0.15989 0.15993 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.15997 Eigenvalues --- 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16006 Eigenvalues --- 0.16008 0.16009 0.16015 0.16020 0.16025 Eigenvalues --- 0.16033 0.16043 0.16049 0.16058 0.16105 Eigenvalues --- 0.16123 0.16156 0.16213 0.16267 0.16456 Eigenvalues --- 0.16546 0.16979 0.17104 0.18270 0.18478 Eigenvalues --- 0.19279 0.20763 0.21153 0.21211 0.21404 Eigenvalues --- 0.21703 0.21738 0.21864 0.22254 0.23173 Eigenvalues --- 0.23406 0.23432 0.23446 0.23458 0.23466 Eigenvalues --- 0.23470 0.23473 0.23476 0.23477 0.23489 Eigenvalues --- 0.23492 0.23494 0.23501 0.23514 0.23550 Eigenvalues --- 0.23712 0.23979 0.24144 0.24478 0.24769 Eigenvalues --- 0.24858 0.24905 0.24943 0.24959 0.24969 Eigenvalues --- 0.24977 0.24980 0.24987 0.24990 0.24990 Eigenvalues --- 0.24993 0.24996 0.24997 0.24998 0.24998 Eigenvalues --- 0.25005 0.25040 0.25061 0.25134 0.25154 Eigenvalues --- 0.25439 0.25595 0.25601 0.26589 0.27091 Eigenvalues --- 0.27532 0.28314 0.29468 0.30264 0.30523 Eigenvalues --- 0.30591 0.30595 0.30621 0.30700 0.30736 Eigenvalues --- 0.30827 0.30888 0.30924 0.30934 0.30939 Eigenvalues --- 0.30942 0.30961 0.30978 0.31001 0.31043 Eigenvalues --- 0.31071 0.31086 0.31176 0.31319 0.31352 Eigenvalues --- 0.31844 0.32054 0.32460 0.32998 0.33280 Eigenvalues --- 0.33289 0.33312 0.33322 0.33331 0.33335 Eigenvalues --- 0.33342 0.33363 0.33397 0.33433 0.33477 Eigenvalues --- 0.33503 0.33508 0.33516 0.33526 0.33571 Eigenvalues --- 0.33579 0.33583 0.33592 0.33599 0.33620 Eigenvalues --- 0.33626 0.33629 0.33646 0.33648 0.33652 Eigenvalues --- 0.33653 0.33656 0.33661 0.33676 0.33682 Eigenvalues --- 0.33688 0.33701 0.33707 0.33712 0.33715 Eigenvalues --- 0.33723 0.33731 0.33735 0.33740 0.33742 Eigenvalues --- 0.33744 0.33750 0.33758 0.33759 0.33766 Eigenvalues --- 0.33769 0.33771 0.33779 0.33788 0.33802 Eigenvalues --- 0.33806 0.33821 0.33824 0.33836 0.33895 Eigenvalues --- 0.33899 0.33928 0.33950 0.33972 0.34009 Eigenvalues --- 0.34030 0.34103 0.34142 0.34200 0.34250 Eigenvalues --- 0.34346 0.34377 0.34407 0.34446 0.34454 Eigenvalues --- 0.34460 0.34466 0.34471 0.34473 0.34475 Eigenvalues --- 0.34479 0.34492 0.34524 0.34531 0.34539 Eigenvalues --- 0.34540 0.34554 0.34603 0.34681 0.34833 Eigenvalues --- 0.35898 0.37069 0.37459 0.37946 0.38276 Eigenvalues --- 0.38977 0.39034 0.39268 0.39476 0.39482 Eigenvalues --- 0.39784 0.39846 0.40131 0.40340 0.40689 Eigenvalues --- 0.40909 0.41466 0.42265 0.42332 0.42380 Eigenvalues --- 0.42488 0.42543 0.42752 0.43133 0.43375 Eigenvalues --- 0.43783 0.44063 0.44117 0.44191 0.44227 Eigenvalues --- 0.44291 0.44482 0.44515 0.44582 0.44622 Eigenvalues --- 0.44651 0.44665 0.44690 0.44722 0.44941 Eigenvalues --- 0.45124 0.45216 0.45256 0.45289 0.45329 Eigenvalues --- 0.45412 0.45470 0.45485 0.45953 0.47108 Eigenvalues --- 0.50986 0.53199 0.56734 0.62551 0.74505 Eigenvalues --- 0.82268 0.84904 0.91440 1.01062 1.06404 Eigenvalues --- 1.10887 1.23881 Eigenvalue 1 is 9.68D-05 Eigenvector: D111 D112 D113 D114 D115 1 0.25016 0.24886 0.24187 0.23593 0.23463 D116 D403 D404 D406 D405 1 0.22764 -0.20217 -0.19817 -0.19719 -0.19504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.57508561D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.55D-07 SmlDif= 1.00D-05 RMS Error= 0.1289387697D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20448 0.26501 -0.45001 -0.25256 0.23309 Iteration 1 RMS(Cart)= 0.00076916 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.12D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60404 0.00000 -0.00004 0.00001 -0.00003 4.60401 R2 3.52475 0.00000 0.00000 -0.00003 -0.00003 3.52472 R3 3.53209 0.00000 0.00002 0.00001 0.00003 3.53212 R4 4.31914 0.00000 0.00002 0.00003 0.00004 4.31919 R5 4.30672 0.00000 -0.00004 -0.00004 -0.00009 4.30664 R6 3.52243 0.00000 0.00004 0.00000 0.00004 3.52247 R7 3.51690 0.00000 -0.00001 -0.00001 -0.00001 3.51689 R8 4.73939 0.00002 -0.00002 0.00011 0.00010 4.73948 R9 2.68554 -0.00002 0.00000 -0.00002 -0.00002 2.68552 R10 2.67801 -0.00001 0.00001 -0.00001 0.00000 2.67802 R11 2.65064 0.00000 0.00001 0.00000 0.00001 2.65065 R12 2.85710 -0.00001 0.00001 -0.00002 -0.00001 2.85709 R13 2.06037 0.00001 0.00000 0.00000 0.00001 2.06038 R14 2.63571 0.00000 0.00000 0.00000 0.00000 2.63572 R15 2.64058 0.00001 0.00001 0.00001 0.00002 2.64060 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R18 2.64235 0.00000 0.00000 0.00000 0.00001 2.64236 R19 2.83982 -0.00001 0.00001 0.00000 0.00001 2.83983 R20 2.07276 0.00001 0.00000 0.00001 0.00000 2.07277 R21 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R22 2.06614 -0.00001 0.00000 -0.00001 -0.00001 2.06613 R23 2.08007 0.00000 0.00000 0.00000 0.00000 2.08007 R24 2.07368 0.00000 0.00000 0.00000 -0.00001 2.07367 R25 2.07475 0.00000 0.00000 0.00000 0.00000 2.07476 R26 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07525 0.00000 -0.00001 0.00000 -0.00001 2.07524 R29 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-0.00169 -0.00187 -0.00357 -1.40212 D407 0.68125 0.00000 -0.00166 -0.00183 -0.00349 0.67775 D408 2.79522 0.00000 -0.00163 -0.00181 -0.00344 2.79178 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007119 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-7.259821D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 10:10:13 2016, MaxMem= 2147483648 cpu: 1855.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.27D-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 15 0 -0.512899 0.137331 1.699483 2 15 0 3.397587 0.735647 1.253797 3 14 0 1.677865 -0.753185 1.113588 4 6 0 -1.195444 1.685986 2.483562 5 6 0 -2.514480 1.672024 3.012258 6 6 0 -3.044693 2.861352 3.533640 7 1 0 -4.061864 2.842930 3.925797 8 6 0 -2.331120 4.059612 3.552213 9 6 0 -1.034531 4.050547 3.031298 10 1 0 -0.449485 4.970531 3.031578 11 6 0 -0.456063 2.894880 2.497461 12 6 0 -3.410140 0.454275 3.039413 13 1 0 -3.131636 -0.229412 3.850654 14 1 0 -4.451891 0.758980 3.183940 15 1 0 -3.361456 -0.111331 2.104996 16 6 0 -2.950538 5.332088 4.081800 17 1 0 -3.367372 5.934230 3.260053 18 1 0 -3.767240 5.114615 4.781697 19 1 0 -2.204322 5.951839 4.596083 20 6 0 0.942639 2.980834 1.954713 21 1 0 0.990411 2.569056 0.944294 22 1 0 1.295450 4.017391 1.922981 23 1 0 1.640093 2.400568 2.573445 24 6 0 -0.871926 -1.178779 2.977197 25 6 0 -1.697911 -2.300056 2.752916 26 6 0 -1.828079 -3.265425 3.763908 27 1 0 -2.465715 -4.130347 3.576100 28 6 0 -1.172034 -3.155243 4.987564 29 6 0 -0.355671 -2.035440 5.192893 30 1 0 0.175004 -1.927958 6.139744 31 6 0 -0.184161 -1.048985 4.218709 32 6 0 -2.487687 -2.528326 1.488879 33 1 0 -2.131011 -1.924127 0.654014 34 1 0 -2.437100 -3.582289 1.190376 35 1 0 -3.545221 -2.277502 1.641952 36 6 0 -1.317502 -4.210584 6.059767 37 1 0 -0.352026 -4.693951 6.268760 38 1 0 -1.668859 -3.768800 7.003087 39 1 0 -2.030009 -4.987611 5.756802 40 6 0 0.737926 0.109547 4.533808 41 1 0 0.195084 1.063147 4.554501 42 1 0 1.214321 -0.039875 5.509990 43 1 0 1.535224 0.209847 3.781960 44 6 0 3.932769 2.411465 0.637553 45 6 0 3.318273 3.161658 -0.387766 46 6 0 3.777541 4.456578 -0.671975 47 1 0 3.288844 5.019758 -1.468969 48 6 0 4.846360 5.033019 0.011914 49 6 0 5.466684 4.270050 1.008934 50 1 0 6.313281 4.691322 1.553174 51 6 0 5.031261 2.984417 1.343660 52 6 0 2.213790 2.627084 -1.261339 53 1 0 1.360176 3.318348 -1.276968 54 1 0 2.568097 2.514024 -2.294882 55 1 0 1.851191 1.652282 -0.929050 56 6 0 5.314087 6.437609 -0.294106 57 1 0 4.961102 7.145953 0.470964 58 1 0 6.410988 6.496130 -0.309280 59 1 0 4.934773 6.778951 -1.265625 60 6 0 5.765318 2.250882 2.447498 61 1 0 6.238167 1.331728 2.076021 62 1 0 6.543016 2.892270 2.880239 63 1 0 5.073492 1.946267 3.245516 64 6 0 4.755847 -0.432480 0.749674 65 6 0 5.182893 -1.408719 1.693595 66 6 0 6.168534 -2.335033 1.329068 67 1 0 6.479739 -3.081102 2.061429 68 6 0 6.772927 -2.322229 0.069741 69 6 0 6.377849 -1.329259 -0.829949 70 1 0 6.847887 -1.285334 -1.813473 71 6 0 5.385676 -0.389137 -0.523888 72 6 0 4.626911 -1.486634 3.100700 73 1 0 3.587478 -1.842177 3.101863 74 1 0 5.230592 -2.170462 3.711306 75 1 0 4.617966 -0.494845 3.572063 76 6 0 7.804380 -3.358539 -0.313992 77 1 0 8.353287 -3.717828 0.566284 78 1 0 7.327365 -4.233094 -0.783475 79 1 0 8.527456 -2.952722 -1.033654 80 6 0 5.039829 0.629803 -1.583382 81 1 0 5.411547 1.626189 -1.314399 82 1 0 5.479679 0.339187 -2.543179 83 1 0 3.957332 0.710047 -1.718723 84 1 0 -5.150994 6.367662 -3.402518 85 6 0 -5.269555 5.481427 -4.039238 86 6 0 -4.708831 4.248550 -3.368131 87 1 0 -4.751040 5.683602 -4.989196 88 1 0 -6.336268 5.357812 -4.269130 89 6 0 -3.731689 4.342808 -2.377556 90 6 0 -5.140023 2.969509 -3.728477 91 6 0 -3.177724 3.219029 -1.744583 92 1 0 -3.395457 5.331506 -2.062197 93 1 0 -5.910982 2.862008 -4.492636 94 6 0 -4.609749 1.813246 -3.147017 95 6 0 -3.607875 1.921073 -2.134390 96 6 0 -2.170368 3.502446 -0.652868 97 6 0 -5.149639 0.480861 -3.627386 98 15 0 -2.982726 0.280967 -1.528386 99 1 0 -1.139064 3.341751 -0.995796 100 1 0 -2.256652 4.544827 -0.320387 101 1 0 -2.304662 2.862346 0.224949 102 1 0 -5.703284 -0.040639 -2.835450 103 1 0 -5.822483 0.627745 -4.481353 104 1 0 -4.333029 -0.189609 -3.931508 105 14 0 -0.939263 0.515983 -0.513857 106 6 0 -4.395231 -0.464320 -0.585452 107 15 0 0.501251 -1.212099 -1.053246 108 6 0 -4.664222 -1.845964 -0.801211 109 6 0 -5.259495 0.273142 0.265999 110 6 0 1.654895 -0.872526 -2.466359 111 6 0 -0.082902 -2.967451 -1.391252 112 6 0 -5.747708 -2.450288 -0.157462 113 6 0 -3.802123 -2.703953 -1.695114 114 6 0 -6.334679 -0.381535 0.885498 115 6 0 -5.079504 1.742033 0.560114 116 6 0 2.802076 -1.713525 -2.559781 117 6 0 1.459299 0.139941 -3.444517 118 6 0 0.045577 -4.028155 -0.452911 119 6 0 -0.683102 -3.245401 -2.654055 120 1 0 -5.931953 -3.511100 -0.332915 121 6 0 -6.596168 -1.738965 0.697262 122 1 0 -2.796304 -2.830131 -1.280820 123 1 0 -4.239744 -3.702701 -1.814689 124 1 0 -3.676580 -2.248721 -2.685442 125 1 0 -6.983661 0.196376 1.544756 126 1 0 -5.386558 2.365070 -0.288843 127 1 0 -5.674997 2.030597 1.434713 128 1 0 -4.033288 1.979490 0.768653 129 6 0 3.702637 -1.529107 -3.612822 130 6 0 3.122024 -2.811580 -1.569606 131 6 0 2.420142 0.298790 -4.454757 132 6 0 0.258939 1.058348 -3.508086 133 6 0 -0.447706 -5.299654 -0.783120 134 6 0 0.727322 -3.903907 0.887648 135 6 0 -1.121164 -4.543840 -2.939655 136 6 0 -0.941657 -2.197274 -3.709566 137 6 0 -7.748427 -2.425501 1.394116 138 1 0 4.574764 -2.180312 -3.666704 139 6 0 3.543759 -0.519908 -4.562791 140 1 0 2.402570 -3.636695 -1.637931 141 1 0 4.128302 -3.202358 -1.752697 142 1 0 3.106764 -2.439653 -0.537630 143 1 0 2.264514 1.083427 -5.195697 144 1 0 0.280611 1.814942 -2.716135 145 1 0 0.237617 1.581229 -4.472374 146 1 0 -0.685544 0.516317 -3.402978 147 1 0 -0.349288 -6.097589 -0.046851 148 6 0 -1.030011 -5.585689 -2.017099 149 1 0 0.291062 -3.123041 1.514959 150 1 0 0.652263 -4.848625 1.439857 151 1 0 1.789459 -3.657705 0.772371 152 1 0 -1.576727 -4.732009 -3.912151 153 1 0 -0.013909 -1.829721 -4.161218 154 1 0 -1.570852 -2.612442 -4.505879 155 1 0 -1.474729 -1.343383 -3.273815 156 1 0 -8.379941 -2.966144 0.674886 157 1 0 -7.384920 -3.164024 2.124169 158 1 0 -8.376806 -1.702311 1.928731 159 6 0 4.578545 -0.296084 -5.639433 160 6 0 -1.570097 -6.960391 -2.334159 161 1 0 5.407198 0.319358 -5.255768 162 1 0 5.007812 -1.246649 -5.982113 163 1 0 4.149724 0.227044 -6.503454 164 1 0 -2.660003 -6.995246 -2.184229 165 1 0 -1.375889 -7.231057 -3.380431 166 1 0 -1.119980 -7.723119 -1.686379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304746 0.0219842 0.0205945 Leave Link 202 at Thu May 12 10:10:52 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.7083522420 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= 166 NActive= 166 NUniq= 166 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= -0.4562033159 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.2521489262 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 10:10:59 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2848360276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1856 1863 1870 1870 1887 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 10:27:18 2016, MaxMem= 2147483648 cpu: 7747.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 10:27:30 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000010 0.000006 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 May 12 10:28:05 2016, MaxMem= 2147483648 cpu: 208.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801481168 DIIS: error= 4.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801481168 IErMin= 1 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.73D-04 OVMax= 4.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 E= -4739.89802277516 Delta-E= -0.000007963477 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802277516 IErMin= 2 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.100D+01 Coeff: -0.459D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=4.09D-05 DE=-7.96D-06 OVMax= 6.69D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.95D-01 E= -4739.89802274201 Delta-E= 0.000000033146 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802277516 IErMin= 2 ErrMin= 1.40D-06 ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.701D+00 0.303D+00 Coeff: -0.429D-02 0.701D+00 0.303D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=3.34D-05 DE= 3.31D-08 OVMax= 5.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 9.98D-01 2.96D-01 E= -4739.89802278084 Delta-E= -0.000000038825 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802278084 IErMin= 4 ErrMin= 9.06D-07 ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.344D+00 0.232D+00 0.427D+00 Coeff: -0.227D-02 0.344D+00 0.232D+00 0.427D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.42D-06 DE=-3.88D-08 OVMax= 2.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 9.98D-01 3.47D-01 3.31D-01 E= -4739.89802278410 Delta-E= -0.000000003260 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802278410 IErMin= 5 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-03 0.123D+00 0.118D+00 0.332D+00 0.428D+00 Coeff: -0.866D-03 0.123D+00 0.118D+00 0.332D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=3.51D-06 DE=-3.26D-09 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 9.98D-01 3.49D-01 4.91D-01 3.78D-01 E= -4739.89802278398 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.89802278410 IErMin= 6 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.242D-01 0.451D-01 0.174D+00 0.339D+00 0.417D+00 Coeff: -0.203D-03 0.242D-01 0.451D-01 0.174D+00 0.339D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=1.37D-06 DE= 1.13D-10 OVMax= 3.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.74D-09 CP: 1.00D+00 9.98D-01 3.60D-01 4.84D-01 5.02D-01 CP: 4.12D-01 E= -4739.89802278595 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802278595 IErMin= 7 ErrMin= 6.25D-08 ErrMax= 6.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-04 0.150D-02 0.175D-01 0.842D-01 0.191D+00 0.303D+00 Coeff-Com: 0.403D+00 Coeff: -0.354D-04 0.150D-02 0.175D-01 0.842D-01 0.191D+00 0.303D+00 Coeff: 0.403D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=4.38D-07 DE=-1.97D-09 OVMax= 1.16D-06 SCF Done: E(RB97D) = -4739.89802279 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0031 KE= 4.725050194830D+03 PE=-4.486328989673D+04 EE= 1.852708953019D+04 Leave Link 502 at Thu May 12 10:38:13 2016, MaxMem= 2147483648 cpu: 4670.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 10:38:32 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 10:38:51 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 10:42:15 2016, MaxMem= 2147483648 cpu: 1332.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57603181D-01-4.24253537D-01-1.13157388D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013503 -0.000004056 -0.000019615 2 15 -0.000001980 0.000032281 -0.000003517 3 14 0.000011496 -0.000001866 0.000015815 4 6 -0.000013967 0.000002144 0.000008043 5 6 0.000014842 0.000010513 0.000000346 6 6 0.000000625 -0.000002003 -0.000004215 7 1 -0.000003281 0.000000295 0.000002238 8 6 -0.000004721 0.000000484 0.000007601 9 6 0.000010906 -0.000007031 -0.000001080 10 1 0.000002248 0.000003066 -0.000003367 11 6 0.000006297 -0.000004746 -0.000008440 12 6 0.000000631 0.000004267 -0.000022359 13 1 0.000001671 -0.000001963 0.000009639 14 1 0.000000063 0.000005850 0.000001870 15 1 -0.000000757 0.000008425 0.000007590 16 6 -0.000000468 0.000006002 -0.000000518 17 1 0.000002638 0.000000688 -0.000002252 18 1 0.000003247 -0.000002334 0.000000189 19 1 0.000004211 -0.000000080 -0.000000319 20 6 0.000003763 0.000005916 -0.000010124 21 1 -0.000000659 -0.000007459 0.000001995 22 1 -0.000004763 0.000001701 0.000005006 23 1 -0.000000503 0.000000311 0.000006058 24 6 -0.000004670 0.000005577 0.000009248 25 6 -0.000007526 -0.000002805 -0.000015915 26 6 -0.000002735 0.000005920 -0.000010279 27 1 -0.000001563 -0.000000374 0.000002044 28 6 0.000004776 0.000009286 0.000005555 29 6 -0.000000151 -0.000004166 0.000004296 30 1 0.000001418 0.000002471 0.000001964 31 6 -0.000002759 0.000003797 -0.000007598 32 6 0.000003010 -0.000006454 0.000001082 33 1 0.000003106 0.000004036 0.000010336 34 1 -0.000003273 0.000001307 0.000006941 35 1 -0.000005430 0.000003908 0.000001520 36 6 0.000001266 -0.000002404 0.000001226 37 1 -0.000000850 0.000003496 -0.000000399 38 1 -0.000005163 0.000003367 0.000000470 39 1 -0.000002599 0.000001030 -0.000002243 40 6 0.000000073 -0.000010018 -0.000000692 41 1 -0.000006902 0.000002950 0.000001287 42 1 0.000000577 -0.000004668 0.000000734 43 1 0.000005674 0.000003356 0.000000737 44 6 0.000003358 0.000005592 -0.000006911 45 6 -0.000002606 -0.000006278 0.000000529 46 6 0.000004942 -0.000003037 0.000005682 47 1 0.000001629 -0.000000596 -0.000003276 48 6 0.000002030 -0.000001534 -0.000002592 49 6 0.000002976 -0.000002040 0.000000320 50 1 0.000003317 -0.000001771 0.000001071 51 6 -0.000002190 -0.000015286 0.000006874 52 6 0.000000853 -0.000001997 -0.000006516 53 1 -0.000000612 -0.000001129 0.000000654 54 1 0.000002245 0.000002429 0.000000966 55 1 0.000000918 -0.000002887 0.000004210 56 6 0.000004202 0.000003149 -0.000000339 57 1 0.000000805 -0.000004111 0.000001363 58 1 0.000003409 -0.000005363 -0.000000115 59 1 0.000001422 -0.000004593 -0.000001492 60 6 -0.000000312 -0.000003327 0.000000703 61 1 0.000000357 -0.000002377 -0.000002429 62 1 0.000001153 0.000001756 -0.000003346 63 1 -0.000002107 -0.000001656 0.000000869 64 6 0.000004193 -0.000026572 -0.000001313 65 6 -0.000002536 0.000004433 0.000006350 66 6 -0.000003184 0.000002922 0.000002042 67 1 -0.000002242 -0.000005967 0.000001316 68 6 0.000003583 -0.000002319 -0.000000910 69 6 -0.000002960 -0.000000257 0.000000016 70 1 0.000000543 -0.000001881 -0.000002976 71 6 -0.000004434 0.000002898 0.000004412 72 6 -0.000004284 -0.000006637 -0.000007254 73 1 -0.000003020 -0.000000836 0.000000927 74 1 0.000002531 -0.000003549 -0.000001605 75 1 0.000002180 0.000001490 -0.000001534 76 6 0.000000284 -0.000009032 -0.000001464 77 1 -0.000001958 -0.000002053 0.000003313 78 1 -0.000003483 -0.000002111 0.000000179 79 1 -0.000001856 0.000000365 0.000001017 80 6 -0.000003553 -0.000007621 0.000000180 81 1 0.000005317 0.000001183 0.000000531 82 1 0.000001854 -0.000004133 0.000003077 83 1 -0.000001207 -0.000000390 0.000002705 84 1 0.000003658 0.000000632 0.000002179 85 6 0.000002376 0.000005369 -0.000005086 86 6 0.000001020 0.000003883 -0.000001515 87 1 0.000003874 0.000000268 -0.000000746 88 1 0.000001713 -0.000000472 0.000001414 89 6 -0.000000862 -0.000007861 0.000005757 90 6 0.000000564 -0.000005681 0.000004227 91 6 -0.000003313 0.000004638 -0.000003951 92 1 0.000003805 0.000003859 0.000001854 93 1 -0.000000430 0.000000796 -0.000002873 94 6 -0.000000063 -0.000003194 -0.000003506 95 6 0.000006454 0.000015436 0.000008621 96 6 0.000004138 0.000000309 -0.000005828 97 6 0.000000743 0.000000361 -0.000002366 98 15 0.000010312 0.000001288 -0.000005830 99 1 0.000002247 -0.000004680 -0.000001727 100 1 0.000000120 0.000003116 -0.000004669 101 1 0.000000680 -0.000002412 0.000000829 102 1 -0.000001577 0.000005224 -0.000003108 103 1 -0.000000042 0.000007230 -0.000002460 104 1 0.000001782 0.000003268 -0.000000858 105 14 -0.000066763 0.000021940 0.000019782 106 6 0.000011394 -0.000003232 0.000001305 107 15 0.000038271 -0.000022355 -0.000007666 108 6 0.000007046 0.000003249 -0.000011016 109 6 -0.000009847 0.000010432 0.000001404 110 6 -0.000008065 -0.000005243 -0.000004301 111 6 -0.000013623 -0.000016414 -0.000014980 112 6 0.000003840 0.000004799 0.000008454 113 6 -0.000009195 0.000003354 -0.000008817 114 6 0.000005972 0.000012718 -0.000004571 115 6 0.000007865 -0.000011759 0.000014827 116 6 -0.000017800 -0.000001997 0.000011493 117 6 0.000011730 0.000008926 -0.000012499 118 6 0.000004604 0.000001169 0.000011437 119 6 -0.000001159 0.000004344 0.000014612 120 1 -0.000002427 -0.000000907 -0.000000691 121 6 -0.000001261 -0.000001223 -0.000004034 122 1 0.000004741 0.000003011 0.000004500 123 1 -0.000006326 0.000002095 0.000002361 124 1 -0.000000077 0.000002969 0.000007364 125 1 -0.000000838 0.000004941 0.000003556 126 1 -0.000003755 0.000004382 -0.000011079 127 1 -0.000000101 -0.000000476 -0.000000413 128 1 -0.000000644 0.000002835 0.000000132 129 6 -0.000004484 -0.000007031 -0.000006598 130 6 0.000009359 0.000015634 0.000003915 131 6 -0.000019939 0.000000242 0.000009725 132 6 0.000003068 -0.000017584 0.000000626 133 6 0.000002745 0.000011572 0.000008985 134 6 -0.000000918 0.000003910 -0.000005895 135 6 -0.000000695 -0.000000752 -0.000001476 136 6 -0.000005097 0.000004878 0.000005228 137 6 -0.000003977 -0.000001137 0.000001082 138 1 0.000002993 -0.000003199 0.000001383 139 6 0.000007337 -0.000017093 0.000002709 140 1 -0.000007018 -0.000007837 -0.000003831 141 1 0.000002869 -0.000001291 -0.000003868 142 1 -0.000001933 -0.000005709 -0.000004939 143 1 -0.000000637 0.000002350 -0.000000206 144 1 0.000000734 0.000003187 0.000005710 145 1 0.000005540 0.000002027 -0.000004283 146 1 0.000004170 -0.000000007 0.000000412 147 1 -0.000004346 -0.000000963 0.000004663 148 6 -0.000003361 0.000000939 -0.000009035 149 1 -0.000000491 -0.000003063 -0.000000564 150 1 -0.000003937 -0.000004634 -0.000002179 151 1 -0.000002372 -0.000002693 -0.000003872 152 1 -0.000000640 0.000002189 -0.000005716 153 1 0.000004906 0.000000106 -0.000004739 154 1 -0.000003284 -0.000005210 0.000003062 155 1 0.000004759 -0.000003320 -0.000002756 156 1 0.000000666 0.000003209 -0.000002103 157 1 0.000001082 0.000003942 0.000001786 158 1 0.000000095 0.000006212 -0.000001685 159 6 0.000005382 0.000003804 0.000000997 160 6 -0.000005521 -0.000001834 -0.000002039 161 1 0.000001773 -0.000002483 -0.000000992 162 1 -0.000003055 -0.000005250 0.000001949 163 1 -0.000003737 -0.000001964 0.000000784 164 1 -0.000003481 0.000000325 0.000005578 165 1 -0.000002652 0.000004800 -0.000000296 166 1 0.000000442 -0.000000100 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066763 RMS 0.000006828 Leave Link 716 at Thu May 12 10:42:31 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000046656 RMS 0.000004969 Search for a local minimum. Step number 42 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49695D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.02D-07 DEPred=-7.26D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.56D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 1 ITU= 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00011 0.00103 0.00269 0.00444 0.00529 Eigenvalues --- 0.00537 0.00541 0.00551 0.00566 0.00577 Eigenvalues --- 0.00578 0.00579 0.00580 0.00582 0.00585 Eigenvalues --- 0.00585 0.00592 0.00598 0.00604 0.00610 Eigenvalues --- 0.00620 0.00623 0.00645 0.00670 0.00801 Eigenvalues --- 0.00919 0.01086 0.01134 0.01170 0.01180 Eigenvalues --- 0.01196 0.01204 0.01216 0.01246 0.01254 Eigenvalues --- 0.01255 0.01276 0.01288 0.01289 0.01317 Eigenvalues --- 0.01338 0.01348 0.01363 0.01376 0.01401 Eigenvalues --- 0.01434 0.01436 0.01449 0.01458 0.01463 Eigenvalues --- 0.01472 0.01473 0.01475 0.01504 0.01515 Eigenvalues --- 0.01541 0.01617 0.01645 0.01707 0.01751 Eigenvalues --- 0.01765 0.01792 0.01819 0.01864 0.01894 Eigenvalues --- 0.01905 0.01917 0.01926 0.01943 0.01955 Eigenvalues --- 0.01960 0.01999 0.02026 0.02029 0.02029 Eigenvalues --- 0.02031 0.02031 0.02034 0.02034 0.02034 Eigenvalues --- 0.02036 0.02037 0.02038 0.02043 0.02045 Eigenvalues --- 0.02049 0.02051 0.02052 0.02056 0.02060 Eigenvalues --- 0.02062 0.02062 0.02068 0.02072 0.02076 Eigenvalues --- 0.02082 0.02131 0.02499 0.03079 0.03309 Eigenvalues --- 0.03344 0.03435 0.03939 0.04221 0.04597 Eigenvalues --- 0.05104 0.05588 0.06003 0.06498 0.06622 Eigenvalues --- 0.06893 0.06946 0.06970 0.06991 0.06998 Eigenvalues --- 0.07025 0.07045 0.07050 0.07052 0.07054 Eigenvalues --- 0.07060 0.07063 0.07065 0.07066 0.07068 Eigenvalues --- 0.07070 0.07071 0.07087 0.07091 0.07106 Eigenvalues --- 0.07108 0.07116 0.07127 0.07131 0.07135 Eigenvalues --- 0.07145 0.07147 0.07148 0.07148 0.07152 Eigenvalues --- 0.07155 0.07161 0.07163 0.07169 0.07180 Eigenvalues --- 0.07183 0.07189 0.07196 0.07201 0.07216 Eigenvalues --- 0.07217 0.07230 0.07252 0.07271 0.07302 Eigenvalues --- 0.07375 0.07463 0.07501 0.07769 0.08328 Eigenvalues --- 0.08780 0.09833 0.10648 0.11166 0.11849 Eigenvalues --- 0.12072 0.12674 0.13263 0.14598 0.15357 Eigenvalues --- 0.15641 0.15690 0.15861 0.15912 0.15973 Eigenvalues --- 0.15978 0.15985 0.15986 0.15989 0.15991 Eigenvalues --- 0.15993 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16008 0.16011 0.16014 0.16019 0.16021 Eigenvalues --- 0.16029 0.16043 0.16049 0.16080 0.16108 Eigenvalues --- 0.16120 0.16154 0.16258 0.16282 0.16484 Eigenvalues --- 0.16554 0.16950 0.17112 0.18110 0.18416 Eigenvalues --- 0.19503 0.20802 0.21061 0.21207 0.21449 Eigenvalues --- 0.21723 0.21794 0.21908 0.22283 0.23164 Eigenvalues --- 0.23374 0.23423 0.23450 0.23462 0.23464 Eigenvalues --- 0.23471 0.23472 0.23477 0.23483 0.23489 Eigenvalues --- 0.23490 0.23492 0.23503 0.23517 0.23540 Eigenvalues --- 0.23714 0.24039 0.24176 0.24548 0.24755 Eigenvalues --- 0.24860 0.24891 0.24948 0.24959 0.24970 Eigenvalues --- 0.24976 0.24979 0.24986 0.24990 0.24991 Eigenvalues --- 0.24995 0.24996 0.24997 0.24998 0.24999 Eigenvalues --- 0.25010 0.25037 0.25107 0.25130 0.25224 Eigenvalues --- 0.25297 0.25432 0.25783 0.26812 0.27357 Eigenvalues --- 0.28233 0.28655 0.29564 0.30250 0.30527 Eigenvalues --- 0.30588 0.30598 0.30633 0.30713 0.30789 Eigenvalues --- 0.30831 0.30906 0.30925 0.30938 0.30940 Eigenvalues --- 0.30942 0.30966 0.30982 0.31001 0.31050 Eigenvalues --- 0.31070 0.31088 0.31193 0.31369 0.31413 Eigenvalues --- 0.31906 0.32128 0.32398 0.32675 0.33282 Eigenvalues --- 0.33299 0.33312 0.33322 0.33335 0.33341 Eigenvalues --- 0.33359 0.33362 0.33395 0.33432 0.33477 Eigenvalues --- 0.33503 0.33510 0.33518 0.33525 0.33573 Eigenvalues --- 0.33578 0.33583 0.33593 0.33603 0.33620 Eigenvalues --- 0.33625 0.33635 0.33644 0.33648 0.33652 Eigenvalues --- 0.33653 0.33656 0.33665 0.33677 0.33686 Eigenvalues --- 0.33690 0.33701 0.33707 0.33712 0.33714 Eigenvalues --- 0.33723 0.33730 0.33736 0.33740 0.33744 Eigenvalues --- 0.33745 0.33751 0.33759 0.33760 0.33764 Eigenvalues --- 0.33769 0.33770 0.33781 0.33789 0.33805 Eigenvalues --- 0.33809 0.33820 0.33824 0.33844 0.33884 Eigenvalues --- 0.33902 0.33930 0.33953 0.33973 0.34000 Eigenvalues --- 0.34032 0.34093 0.34140 0.34166 0.34245 Eigenvalues --- 0.34330 0.34368 0.34408 0.34446 0.34454 Eigenvalues --- 0.34463 0.34467 0.34472 0.34473 0.34475 Eigenvalues --- 0.34479 0.34496 0.34524 0.34532 0.34539 Eigenvalues --- 0.34542 0.34580 0.34642 0.34694 0.34817 Eigenvalues --- 0.36165 0.37337 0.37491 0.37916 0.38280 Eigenvalues --- 0.38707 0.39024 0.39184 0.39473 0.39548 Eigenvalues --- 0.39788 0.40063 0.40291 0.40369 0.40680 Eigenvalues --- 0.40977 0.41447 0.42274 0.42349 0.42406 Eigenvalues --- 0.42473 0.42606 0.42752 0.42958 0.43377 Eigenvalues --- 0.43674 0.44066 0.44114 0.44199 0.44227 Eigenvalues --- 0.44310 0.44479 0.44489 0.44583 0.44629 Eigenvalues --- 0.44651 0.44673 0.44689 0.44722 0.45022 Eigenvalues --- 0.45155 0.45192 0.45254 0.45314 0.45329 Eigenvalues --- 0.45411 0.45475 0.45550 0.46118 0.47334 Eigenvalues --- 0.51540 0.54476 0.57065 0.59887 0.75710 Eigenvalues --- 0.82783 0.85838 0.88511 1.00837 1.06716 Eigenvalues --- 1.10712 1.23156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.45605833D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.06D-07 SmlDif= 1.00D-05 RMS Error= 0.1561996202D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.89407 -0.44391 -0.72593 -0.07145 0.34722 Iteration 1 RMS(Cart)= 0.00127789 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60401 0.00000 -0.00005 0.00000 -0.00005 4.60396 R2 3.52472 0.00001 -0.00002 0.00002 -0.00001 3.52471 R3 3.53212 0.00000 0.00004 0.00003 0.00007 3.53219 R4 4.31919 0.00000 0.00003 0.00000 0.00003 4.31922 R5 4.30664 0.00000 -0.00011 -0.00006 -0.00017 4.30647 R6 3.52247 -0.00001 0.00004 0.00000 0.00005 3.52252 R7 3.51689 0.00001 -0.00001 0.00002 0.00001 3.51690 R8 4.73948 0.00001 0.00010 0.00008 0.00018 4.73966 R9 2.68552 -0.00001 -0.00002 -0.00002 -0.00003 2.68548 R10 2.67802 0.00000 0.00000 0.00001 0.00001 2.67803 R11 2.65065 -0.00001 0.00001 -0.00001 0.00000 2.65065 R12 2.85709 -0.00001 -0.00001 -0.00002 -0.00003 2.85706 R13 2.06038 0.00001 0.00001 0.00000 0.00001 2.06039 R14 2.63572 0.00000 0.00000 -0.00001 -0.00001 2.63571 R15 2.64060 0.00001 0.00003 0.00000 0.00003 2.64064 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R18 2.64236 0.00000 0.00001 -0.00001 0.00000 2.64236 R19 2.83983 -0.00001 0.00001 0.00000 0.00001 2.83984 R20 2.07277 0.00001 0.00001 0.00001 0.00001 2.07278 R21 2.06921 0.00000 -0.00001 0.00000 -0.00001 2.06920 R22 2.06613 -0.00001 -0.00002 -0.00001 -0.00003 2.06610 R23 2.08007 0.00000 -0.00001 0.00000 -0.00001 2.08006 R24 2.07367 0.00000 -0.00001 0.00000 -0.00001 2.07366 R25 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 R26 2.06386 0.00000 -0.00001 -0.00001 -0.00001 2.06385 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07524 0.00000 -0.00001 0.00000 -0.00001 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0.00003 -3.11076 D387 -3.12283 0.00000 -0.00003 0.00002 -0.00001 -3.12285 D388 0.05456 0.00000 0.00004 0.00000 0.00004 0.05460 D389 -0.00754 0.00000 0.00000 0.00003 0.00004 -0.00751 D390 -3.12559 0.00000 0.00007 0.00005 0.00012 -3.12547 D391 -3.12608 0.00000 0.00006 0.00004 0.00010 -3.12598 D392 0.03905 0.00000 0.00013 0.00006 0.00019 0.03924 D393 -0.02621 0.00000 -0.00006 -0.00003 -0.00009 -0.02630 D394 3.09191 0.00000 -0.00013 -0.00005 -0.00018 3.09173 D395 -3.13512 0.00000 -0.00005 -0.00008 -0.00013 -3.13525 D396 -0.01700 0.00000 -0.00012 -0.00010 -0.00022 -0.01722 D397 -1.44739 0.00000 -0.00117 -0.00062 -0.00180 -1.44919 D398 0.63208 0.00000 -0.00115 -0.00060 -0.00175 0.63033 D399 2.75020 0.00000 -0.00114 -0.00061 -0.00176 2.74844 D400 1.65720 0.00000 -0.00125 -0.00060 -0.00185 1.65536 D401 -2.54651 0.00000 -0.00122 -0.00058 -0.00180 -2.54831 D402 -0.42840 0.00000 -0.00122 -0.00059 -0.00181 -0.43020 D403 1.71503 0.00000 -0.00376 -0.00240 -0.00616 1.70888 D404 -2.48827 0.00000 -0.00368 -0.00235 -0.00603 -2.49430 D405 -0.37424 0.00000 -0.00363 -0.00232 -0.00595 -0.38019 D406 -1.40212 0.00000 -0.00368 -0.00238 -0.00607 -1.40819 D407 0.67775 0.00000 -0.00361 -0.00233 -0.00594 0.67182 D408 2.79178 0.00000 -0.00355 -0.00231 -0.00586 2.78593 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012427 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-1.075117D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 10:43:00 2016, MaxMem= 2147483648 cpu: 100.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.98D-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 15 0 -0.513063 0.137165 1.699285 2 15 0 3.397298 0.735610 1.253636 3 14 0 1.677708 -0.753232 1.113350 4 6 0 -1.195533 1.685693 2.483669 5 6 0 -2.514395 1.671548 3.012744 6 6 0 -3.044465 2.860681 3.534718 7 1 0 -4.061515 2.842104 3.927203 8 6 0 -2.330923 4.058951 3.553463 9 6 0 -1.034546 4.050120 3.031972 10 1 0 -0.449548 4.970136 3.032257 11 6 0 -0.456213 2.894632 2.497601 12 6 0 -3.410064 0.453819 3.039594 13 1 0 -3.131626 -0.230043 3.850720 14 1 0 -4.451816 0.758515 3.184099 15 1 0 -3.361313 -0.111574 2.105074 16 6 0 -2.950139 5.331216 4.083793 17 1 0 -3.365868 5.934439 3.262285 18 1 0 -3.767578 5.113466 4.782732 19 1 0 -2.204056 5.950032 4.599395 20 6 0 0.942293 2.980862 1.954376 21 1 0 0.989897 2.568856 0.944049 22 1 0 1.294770 4.017522 1.922317 23 1 0 1.640070 2.400978 2.573088 24 6 0 -0.871851 -1.179124 2.976933 25 6 0 -1.697607 -2.300532 2.752498 26 6 0 -1.827158 -3.266300 3.763197 27 1 0 -2.464441 -4.131447 3.575228 28 6 0 -1.170842 -3.156283 4.986740 29 6 0 -0.354824 -2.036264 5.192236 30 1 0 0.176106 -1.928931 6.138967 31 6 0 -0.183866 -1.049448 4.218309 32 6 0 -2.487752 -2.528498 1.488648 33 1 0 -2.130569 -1.924947 0.653533 34 1 0 -2.438319 -3.582623 1.190555 35 1 0 -3.545010 -2.276511 1.641737 36 6 0 -1.315984 -4.211801 6.058810 37 1 0 -0.349188 -4.690467 6.272329 38 1 0 -1.673595 -3.771195 7.000358 39 1 0 -2.023589 -4.992253 5.753185 40 6 0 0.737856 0.109323 4.533581 41 1 0 0.194539 1.062644 4.555075 42 1 0 1.214785 -0.040430 5.509445 43 1 0 1.534749 0.210470 3.781427 44 6 0 3.932505 2.411495 0.637517 45 6 0 3.318044 3.161677 -0.387806 46 6 0 3.777383 4.456582 -0.672017 47 1 0 3.288732 5.019773 -1.469033 48 6 0 4.846206 5.032998 0.011897 49 6 0 5.466409 4.270050 1.009014 50 1 0 6.312942 4.691328 1.553353 51 6 0 5.030915 2.984436 1.343755 52 6 0 2.213622 2.627080 -1.261435 53 1 0 1.360364 3.318756 -1.277842 54 1 0 2.568233 2.513109 -2.294770 55 1 0 1.850420 1.652680 -0.928632 56 6 0 5.314072 6.437527 -0.294179 57 1 0 4.962332 7.145706 0.471610 58 1 0 6.410977 6.495638 -0.310701 59 1 0 4.933690 6.779363 -1.265100 60 6 0 5.764881 2.250969 2.447705 61 1 0 6.238238 1.332094 2.076184 62 1 0 6.542173 2.892588 2.880826 63 1 0 5.072937 1.945891 3.245435 64 6 0 4.755616 -0.432520 0.749652 65 6 0 5.182501 -1.408773 1.693609 66 6 0 6.168373 -2.334951 1.329280 67 1 0 6.479465 -3.081038 2.061670 68 6 0 6.773157 -2.321951 0.070154 69 6 0 6.378174 -1.328970 -0.829590 70 1 0 6.848479 -1.284913 -1.812986 71 6 0 5.385777 -0.389028 -0.523762 72 6 0 4.626109 -1.486990 3.100539 73 1 0 3.587011 -1.843529 3.101371 74 1 0 5.230203 -2.170197 3.711428 75 1 0 4.616038 -0.495170 3.571781 76 6 0 7.804940 -3.358004 -0.313393 77 1 0 8.351971 -3.719059 0.567316 78 1 0 7.328515 -4.231508 -0.785419 79 1 0 8.529592 -2.951199 -1.030914 80 6 0 5.040151 0.629931 -1.583314 81 1 0 5.411912 1.626295 -1.314312 82 1 0 5.480096 0.339244 -2.543041 83 1 0 3.957686 0.710251 -1.718827 84 1 0 -5.149574 6.368882 -3.401482 85 6 0 -5.269016 5.482665 -4.038054 86 6 0 -4.708526 4.249542 -3.367209 87 1 0 -4.751020 5.684471 -4.988369 88 1 0 -6.335944 5.359608 -4.267245 89 6 0 -3.731490 4.343390 -2.376500 90 6 0 -5.139859 2.970644 -3.727943 91 6 0 -3.177711 3.219365 -1.743776 92 1 0 -3.395162 5.331963 -2.060839 93 1 0 -5.910752 2.863448 -4.492216 94 6 0 -4.609815 1.814163 -3.146725 95 6 0 -3.608017 1.921581 -2.133961 96 6 0 -2.170349 3.502425 -0.651979 97 6 0 -5.149759 0.481967 -3.627562 98 15 0 -2.982975 0.281165 -1.528594 99 1 0 -1.139035 3.342213 -0.995095 100 1 0 -2.256874 4.544605 -0.318934 101 1 0 -2.304371 2.861820 0.225501 102 1 0 -5.703251 -0.039942 -2.835806 103 1 0 -5.822746 0.629207 -4.481352 104 1 0 -4.333139 -0.188295 -3.932128 105 14 0 -0.939442 0.515876 -0.514061 106 6 0 -4.395281 -0.464237 -0.585456 107 15 0 0.501069 -1.212136 -1.053583 108 6 0 -4.664245 -1.845853 -0.801450 109 6 0 -5.259439 0.273042 0.266252 110 6 0 1.654706 -0.872391 -2.466676 111 6 0 -0.083056 -2.967517 -1.391739 112 6 0 -5.747590 -2.450342 -0.157627 113 6 0 -3.802213 -2.703642 -1.695594 114 6 0 -6.334524 -0.381795 0.885771 115 6 0 -5.079453 1.741862 0.560658 116 6 0 2.801924 -1.713303 -2.560078 117 6 0 1.459138 0.140199 -3.444706 118 6 0 0.045536 -4.028300 -0.453469 119 6 0 -0.683330 -3.245360 -2.654489 120 1 0 -5.931789 -3.511143 -0.333205 121 6 0 -6.595991 -1.739197 0.697321 122 1 0 -2.796384 -2.829930 -1.281368 123 1 0 -4.239849 -3.702357 -1.815363 124 1 0 -3.676714 -2.248204 -2.685829 125 1 0 -6.983404 0.195961 1.545272 126 1 0 -5.386468 2.365057 -0.288195 127 1 0 -5.674970 2.030262 1.435290 128 1 0 -4.033245 1.979300 0.769267 129 6 0 3.702570 -1.528705 -3.613035 130 6 0 3.121884 -2.811440 -1.570003 131 6 0 2.420057 0.299258 -4.454820 132 6 0 0.258718 1.058509 -3.508195 133 6 0 -0.447846 -5.299738 -0.783691 134 6 0 0.727554 -3.904218 0.886961 135 6 0 -1.121438 -4.543792 -2.940145 136 6 0 -0.941891 -2.197185 -3.709934 137 6 0 -7.748262 -2.425875 1.394013 138 1 0 4.574750 -2.179842 -3.666940 139 6 0 3.543735 -0.519380 -4.562876 140 1 0 2.402523 -3.636622 -1.638511 141 1 0 4.128206 -3.202115 -1.753072 142 1 0 3.106505 -2.439671 -0.537976 143 1 0 2.264445 1.084011 -5.195649 144 1 0 0.280203 1.814886 -2.716035 145 1 0 0.237493 1.581675 -4.472328 146 1 0 -0.685713 0.516342 -3.403349 147 1 0 -0.349336 -6.097726 -0.047484 148 6 0 -1.030299 -5.585677 -2.017658 149 1 0 0.291346 -3.123571 1.514574 150 1 0 0.652768 -4.849065 1.438981 151 1 0 1.789619 -3.657844 0.771480 152 1 0 -1.576994 -4.731921 -3.912656 153 1 0 -0.014149 -1.829455 -4.161447 154 1 0 -1.570932 -2.612372 -4.506351 155 1 0 -1.475136 -1.343425 -3.274143 156 1 0 -8.381415 -2.963956 0.674288 157 1 0 -7.384819 -3.166640 2.121802 158 1 0 -8.375036 -1.703129 1.931097 159 6 0 4.578614 -0.295275 -5.639374 160 6 0 -1.570605 -6.960321 -2.334582 161 1 0 5.406278 0.321717 -5.256067 162 1 0 5.009274 -1.245612 -5.980902 163 1 0 4.149394 0.226375 -6.504090 164 1 0 -2.659606 -6.996735 -2.178516 165 1 0 -1.381943 -7.228582 -3.382460 166 1 0 -1.116086 -7.723892 -1.690867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304737 0.0219849 0.0205946 Leave Link 202 at Thu May 12 10:43:08 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.6970785682 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= 166 NActive= 166 NUniq= 166 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= -0.4561910144 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.2408875539 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 10:43:17 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2848901206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 10:59:43 2016, MaxMem= 2147483648 cpu: 7749.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 11:00:00 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000014 -0.000004 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu May 12 11:00:40 2016, MaxMem= 2147483648 cpu: 205.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89800159272 DIIS: error= 6.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89800159272 IErMin= 1 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=4.42D-04 OVMax= 7.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 E= -4739.89802278912 Delta-E= -0.000021196396 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802278912 IErMin= 2 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.100D+01 Coeff: -0.463D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=3.36D-05 DE=-2.12D-05 OVMax= 8.90D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 9.96D-01 E= -4739.89802271771 Delta-E= 0.000000071410 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802278912 IErMin= 2 ErrMin= 2.27D-06 ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.682D+00 0.322D+00 Coeff: -0.415D-02 0.682D+00 0.322D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=3.40D-05 DE= 7.14D-08 OVMax= 8.05D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.60D-08 CP: 1.00D+00 9.98D-01 3.12D-01 E= -4739.89802280052 Delta-E= -0.000000082811 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802280052 IErMin= 4 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.332D+00 0.249D+00 0.421D+00 Coeff: -0.218D-02 0.332D+00 0.249D+00 0.421D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=9.37D-06 DE=-8.28D-08 OVMax= 4.78D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 9.98D-01 3.78D-01 3.01D-01 E= -4739.89802281166 Delta-E= -0.000000011136 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802281166 IErMin= 5 ErrMin= 6.65D-07 ErrMax= 6.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.124D+00 0.128D+00 0.322D+00 0.426D+00 Coeff: -0.857D-03 0.124D+00 0.128D+00 0.322D+00 0.426D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=4.34D-06 DE=-1.11D-08 OVMax= 2.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.98D-01 3.69D-01 4.80D-01 3.86D-01 E= -4739.89802281196 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802281196 IErMin= 6 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03 0.224D-01 0.472D-01 0.166D+00 0.348D+00 0.417D+00 Coeff: -0.187D-03 0.224D-01 0.472D-01 0.166D+00 0.348D+00 0.417D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.02D-06 DE=-3.06D-10 OVMax= 6.16D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-09 CP: 1.00D+00 9.98D-01 3.86D-01 4.68D-01 5.20D-01 CP: 3.90D-01 E= -4739.89802281300 Delta-E= -0.000000001040 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802281300 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 5.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.162D-02 0.189D-01 0.818D-01 0.199D+00 0.298D+00 Coeff-Com: 0.400D+00 Coeff: -0.355D-04 0.162D-02 0.189D-01 0.818D-01 0.199D+00 0.298D+00 Coeff: 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=7.33D-07 DE=-1.04D-09 OVMax= 1.93D-06 SCF Done: E(RB97D) = -4739.89802281 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0031 KE= 4.725050265251D+03 PE=-4.486326792377D+04 EE= 1.852707874815D+04 Leave Link 502 at Thu May 12 11:11:05 2016, MaxMem= 2147483648 cpu: 4721.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 11:11:31 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 11:11:39 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 11:14:34 2016, MaxMem= 2147483648 cpu: 1330.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57429387D-01-4.23691194D-01-1.10406490D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008907 -0.000006914 -0.000019641 2 15 0.000003577 0.000037081 -0.000011214 3 14 0.000001633 -0.000010424 0.000008793 4 6 -0.000002600 0.000002403 0.000005408 5 6 0.000013782 0.000012131 -0.000003614 6 6 -0.000004303 0.000002260 -0.000001761 7 1 0.000000623 -0.000000261 0.000000602 8 6 -0.000000961 -0.000002289 0.000000940 9 6 0.000007840 -0.000011377 0.000004513 10 1 0.000001218 0.000003065 -0.000002307 11 6 0.000001765 0.000002868 -0.000007854 12 6 0.000000663 0.000002619 -0.000007686 13 1 0.000000677 -0.000001753 0.000006705 14 1 -0.000002527 0.000005305 0.000003892 15 1 -0.000000951 0.000007317 0.000001711 16 6 0.000002256 0.000005391 -0.000002790 17 1 0.000001449 0.000001878 -0.000002978 18 1 0.000001564 -0.000002591 0.000001558 19 1 0.000005465 0.000000963 0.000000233 20 6 -0.000004786 0.000006563 -0.000005239 21 1 -0.000001037 -0.000007143 0.000000121 22 1 -0.000003267 0.000001493 0.000003678 23 1 0.000005378 -0.000004198 0.000005918 24 6 -0.000007423 0.000017969 -0.000013944 25 6 -0.000007198 -0.000010854 -0.000003976 26 6 0.000000205 0.000007586 -0.000001761 27 1 -0.000002437 0.000000683 0.000002321 28 6 0.000001236 0.000007024 -0.000004932 29 6 0.000003575 0.000000431 0.000002930 30 1 -0.000000322 0.000001553 -0.000000237 31 6 -0.000003105 -0.000004034 0.000005547 32 6 0.000001373 -0.000005584 0.000002478 33 1 0.000002922 0.000004980 0.000005153 34 1 0.000000295 -0.000000976 0.000004860 35 1 -0.000005356 0.000001492 0.000001045 36 6 -0.000000410 -0.000000578 0.000000844 37 1 0.000001136 0.000002576 -0.000000673 38 1 -0.000005202 0.000003589 0.000002311 39 1 -0.000003836 -0.000000194 -0.000002456 40 6 -0.000001504 -0.000005800 -0.000000447 41 1 -0.000004315 0.000000610 0.000001988 42 1 0.000002065 -0.000004072 0.000004038 43 1 0.000007439 0.000000896 -0.000000501 44 6 0.000003316 -0.000015215 0.000004475 45 6 0.000005558 0.000002455 -0.000008305 46 6 0.000003869 -0.000001932 0.000004671 47 1 0.000002099 -0.000000750 -0.000002014 48 6 -0.000004863 -0.000007181 -0.000001934 49 6 0.000000545 -0.000005110 0.000002757 50 1 0.000002705 -0.000001455 -0.000000681 51 6 0.000004405 -0.000002569 0.000002220 52 6 0.000001778 -0.000003454 -0.000003712 53 1 -0.000001764 0.000001806 0.000000624 54 1 0.000003465 0.000003671 -0.000001471 55 1 -0.000000905 -0.000006659 0.000004749 56 6 0.000004665 0.000001507 0.000000304 57 1 0.000000119 -0.000002587 0.000002011 58 1 0.000005177 -0.000005128 0.000000122 59 1 0.000000695 -0.000003873 -0.000003359 60 6 -0.000002816 -0.000005531 -0.000004505 61 1 -0.000000684 -0.000006858 -0.000003816 62 1 0.000003132 0.000001731 -0.000002848 63 1 -0.000004736 -0.000001325 0.000002093 64 6 0.000008415 -0.000011432 0.000003167 65 6 0.000003733 -0.000004144 0.000006375 66 6 -0.000002565 0.000006223 0.000000914 67 1 -0.000002403 -0.000005689 0.000000558 68 6 -0.000001468 -0.000000677 0.000000305 69 6 -0.000002795 -0.000006983 -0.000002049 70 1 0.000000430 -0.000001741 -0.000000595 71 6 -0.000000259 0.000003646 0.000008020 72 6 -0.000005197 -0.000013256 -0.000010266 73 1 -0.000003019 0.000001690 0.000001419 74 1 0.000004138 -0.000004501 0.000000095 75 1 0.000003521 0.000005526 -0.000000697 76 6 -0.000002180 -0.000007519 0.000001111 77 1 -0.000000952 -0.000002833 0.000004734 78 1 -0.000003824 -0.000003142 -0.000000524 79 1 -0.000000297 0.000000995 -0.000001349 80 6 -0.000012893 -0.000008544 0.000004453 81 1 0.000004343 0.000003950 0.000003233 82 1 0.000005123 -0.000003996 -0.000000775 83 1 -0.000003677 -0.000000040 0.000003621 84 1 0.000003953 0.000002247 0.000003318 85 6 0.000002506 0.000004044 -0.000004304 86 6 0.000000553 -0.000003304 -0.000000484 87 1 0.000004525 0.000000480 -0.000001677 88 1 -0.000000312 -0.000000854 0.000000567 89 6 0.000001344 -0.000005240 0.000006867 90 6 -0.000002260 -0.000000697 0.000005136 91 6 -0.000008399 0.000006565 -0.000009056 92 1 0.000003694 0.000001969 0.000000878 93 1 0.000000974 0.000001456 -0.000002169 94 6 0.000001923 -0.000001223 0.000002127 95 6 0.000009726 0.000008531 -0.000000197 96 6 0.000003126 0.000000251 -0.000003720 97 6 0.000007127 0.000001470 -0.000007882 98 15 0.000019523 0.000013213 0.000006974 99 1 0.000005506 -0.000005386 -0.000001916 100 1 -0.000000021 0.000003275 -0.000002694 101 1 -0.000002937 -0.000003307 0.000001192 102 1 -0.000003262 0.000003819 0.000006472 103 1 -0.000000337 0.000006621 -0.000004472 104 1 -0.000000976 0.000001588 -0.000000260 105 14 -0.000068982 0.000020756 0.000021461 106 6 0.000008470 -0.000000173 -0.000016825 107 15 0.000035309 -0.000027202 -0.000011578 108 6 -0.000001303 0.000003679 0.000000168 109 6 -0.000013630 0.000002675 0.000002781 110 6 -0.000010497 -0.000008850 0.000014338 111 6 -0.000005754 -0.000001003 -0.000003485 112 6 -0.000001436 0.000004487 0.000008073 113 6 -0.000012386 -0.000001660 -0.000009869 114 6 0.000007755 0.000012898 -0.000000416 115 6 0.000012580 -0.000005326 0.000008379 116 6 -0.000006207 0.000000069 0.000004386 117 6 0.000010218 0.000008924 -0.000011240 118 6 -0.000003441 -0.000007479 0.000008565 119 6 0.000003329 0.000001121 0.000012482 120 1 -0.000001838 0.000000233 -0.000000716 121 6 0.000004121 -0.000002517 -0.000007488 122 1 0.000007826 0.000002697 0.000005445 123 1 -0.000006704 0.000000877 0.000002478 124 1 -0.000000904 0.000002356 0.000006323 125 1 -0.000000407 0.000003301 0.000000705 126 1 -0.000005828 0.000005474 -0.000009923 127 1 -0.000001242 0.000000714 0.000001693 128 1 0.000000799 0.000001482 -0.000000093 129 6 -0.000001323 -0.000002886 -0.000008417 130 6 0.000010887 0.000008577 -0.000001808 131 6 -0.000016116 -0.000001112 0.000002418 132 6 0.000004414 -0.000013039 -0.000003638 133 6 0.000001857 0.000009823 0.000002937 134 6 -0.000000432 0.000005810 -0.000001315 135 6 -0.000003442 -0.000005880 -0.000003471 136 6 -0.000006027 0.000005180 0.000005889 137 6 -0.000002910 -0.000001250 -0.000001036 138 1 0.000000099 -0.000003061 0.000002207 139 6 0.000003933 -0.000015585 0.000007560 140 1 -0.000008165 -0.000006875 -0.000002516 141 1 0.000004219 -0.000000277 -0.000002947 142 1 -0.000000992 -0.000002860 -0.000005581 143 1 0.000000393 -0.000000061 0.000000726 144 1 0.000001725 0.000005696 0.000007791 145 1 0.000003607 0.000000496 -0.000006733 146 1 0.000000219 -0.000000520 -0.000000036 147 1 -0.000004125 -0.000000580 0.000001881 148 6 -0.000000382 0.000005612 -0.000004555 149 1 -0.000003239 0.000002862 -0.000001259 150 1 -0.000003456 -0.000005349 -0.000001786 151 1 0.000000801 -0.000000428 -0.000002169 152 1 -0.000000016 0.000002322 -0.000002415 153 1 0.000006313 0.000001118 -0.000003846 154 1 -0.000005831 -0.000004490 0.000000427 155 1 0.000004363 0.000004211 -0.000003061 156 1 0.000000623 0.000001922 -0.000002841 157 1 0.000001405 0.000003419 0.000004064 158 1 -0.000001352 0.000007849 -0.000000757 159 6 0.000002503 0.000003518 0.000003136 160 6 -0.000005990 -0.000000533 -0.000000121 161 1 0.000002209 -0.000002468 0.000000491 162 1 -0.000001392 -0.000007310 0.000000297 163 1 -0.000003876 -0.000000577 -0.000001075 164 1 -0.000004590 -0.000000039 0.000005233 165 1 -0.000002277 0.000003991 -0.000002651 166 1 0.000001103 -0.000001032 0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068982 RMS 0.000006647 Leave Link 716 at Thu May 12 11:14:48 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000041942 RMS 0.000005178 Search for a local minimum. Step number 43 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51781D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -2.70D-08 DEPred=-1.08D-07 R= 2.52D-01 Trust test= 2.52D-01 RLast= 2.52D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 -1 ITU= 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00010 0.00095 0.00253 0.00436 0.00529 Eigenvalues --- 0.00534 0.00541 0.00549 0.00565 0.00577 Eigenvalues --- 0.00578 0.00579 0.00579 0.00583 0.00585 Eigenvalues --- 0.00585 0.00594 0.00597 0.00604 0.00610 Eigenvalues --- 0.00620 0.00622 0.00647 0.00670 0.00811 Eigenvalues --- 0.00940 0.01087 0.01134 0.01171 0.01178 Eigenvalues --- 0.01197 0.01204 0.01214 0.01247 0.01254 Eigenvalues --- 0.01257 0.01277 0.01288 0.01289 0.01318 Eigenvalues --- 0.01338 0.01348 0.01369 0.01380 0.01404 Eigenvalues --- 0.01434 0.01438 0.01449 0.01458 0.01463 Eigenvalues --- 0.01471 0.01473 0.01475 0.01503 0.01516 Eigenvalues --- 0.01558 0.01620 0.01650 0.01723 0.01752 Eigenvalues --- 0.01758 0.01781 0.01825 0.01867 0.01895 Eigenvalues --- 0.01904 0.01916 0.01940 0.01943 0.01954 Eigenvalues --- 0.01967 0.02004 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02031 0.02034 0.02034 0.02034 Eigenvalues --- 0.02035 0.02038 0.02040 0.02042 0.02046 Eigenvalues --- 0.02049 0.02051 0.02052 0.02056 0.02060 Eigenvalues --- 0.02062 0.02063 0.02070 0.02072 0.02076 Eigenvalues --- 0.02093 0.02123 0.02542 0.03072 0.03298 Eigenvalues --- 0.03319 0.03474 0.03955 0.04212 0.04529 Eigenvalues --- 0.05110 0.05559 0.06057 0.06491 0.06618 Eigenvalues --- 0.06893 0.06939 0.06971 0.06990 0.06999 Eigenvalues --- 0.07019 0.07047 0.07051 0.07054 0.07055 Eigenvalues --- 0.07060 0.07063 0.07065 0.07066 0.07068 Eigenvalues --- 0.07070 0.07073 0.07088 0.07093 0.07107 Eigenvalues --- 0.07108 0.07124 0.07130 0.07133 0.07135 Eigenvalues --- 0.07147 0.07147 0.07148 0.07148 0.07152 Eigenvalues --- 0.07155 0.07160 0.07164 0.07166 0.07180 Eigenvalues --- 0.07183 0.07191 0.07196 0.07199 0.07203 Eigenvalues --- 0.07216 0.07231 0.07251 0.07266 0.07303 Eigenvalues --- 0.07362 0.07459 0.07506 0.07800 0.08340 Eigenvalues --- 0.08801 0.09856 0.10646 0.11194 0.11583 Eigenvalues --- 0.12067 0.12428 0.13372 0.14546 0.15350 Eigenvalues --- 0.15635 0.15724 0.15874 0.15909 0.15971 Eigenvalues --- 0.15975 0.15981 0.15988 0.15989 0.15991 Eigenvalues --- 0.15994 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 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 --- 0.16003 0.16004 0.16005 0.16006 0.16007 Eigenvalues --- 0.16009 0.16010 0.16016 0.16019 0.16021 Eigenvalues --- 0.16028 0.16044 0.16056 0.16096 0.16111 Eigenvalues --- 0.16137 0.16185 0.16250 0.16405 0.16470 Eigenvalues --- 0.16569 0.16931 0.17085 0.17731 0.18280 Eigenvalues --- 0.19327 0.20905 0.21065 0.21217 0.21500 Eigenvalues --- 0.21728 0.21756 0.21947 0.22308 0.23129 Eigenvalues --- 0.23365 0.23422 0.23457 0.23463 0.23464 Eigenvalues --- 0.23472 0.23473 0.23478 0.23487 0.23490 Eigenvalues --- 0.23491 0.23498 0.23505 0.23522 0.23537 Eigenvalues --- 0.23704 0.24139 0.24349 0.24521 0.24737 Eigenvalues --- 0.24851 0.24874 0.24946 0.24957 0.24959 Eigenvalues --- 0.24975 0.24979 0.24985 0.24990 0.24992 Eigenvalues --- 0.24995 0.24995 0.24997 0.24998 0.25000 Eigenvalues --- 0.25003 0.25060 0.25072 0.25144 0.25269 Eigenvalues --- 0.25386 0.25486 0.25817 0.26633 0.27348 Eigenvalues --- 0.28069 0.28574 0.29733 0.30207 0.30522 Eigenvalues --- 0.30586 0.30616 0.30635 0.30693 0.30784 Eigenvalues --- 0.30860 0.30917 0.30929 0.30937 0.30939 Eigenvalues --- 0.30942 0.30969 0.30980 0.31004 0.31052 Eigenvalues --- 0.31071 0.31088 0.31199 0.31322 0.31420 Eigenvalues --- 0.31819 0.32084 0.32570 0.32709 0.33281 Eigenvalues --- 0.33297 0.33311 0.33319 0.33335 0.33341 Eigenvalues --- 0.33356 0.33367 0.33397 0.33432 0.33479 Eigenvalues --- 0.33503 0.33509 0.33522 0.33538 0.33574 Eigenvalues --- 0.33578 0.33583 0.33592 0.33605 0.33620 Eigenvalues --- 0.33625 0.33635 0.33644 0.33652 0.33653 Eigenvalues --- 0.33655 0.33662 0.33672 0.33678 0.33684 Eigenvalues --- 0.33697 0.33707 0.33710 0.33712 0.33716 Eigenvalues --- 0.33724 0.33731 0.33736 0.33740 0.33744 Eigenvalues --- 0.33745 0.33751 0.33759 0.33761 0.33765 Eigenvalues --- 0.33770 0.33772 0.33781 0.33790 0.33806 Eigenvalues --- 0.33814 0.33819 0.33833 0.33850 0.33893 Eigenvalues --- 0.33906 0.33930 0.33952 0.33973 0.33983 Eigenvalues --- 0.34032 0.34080 0.34130 0.34225 0.34262 Eigenvalues --- 0.34340 0.34390 0.34408 0.34446 0.34454 Eigenvalues --- 0.34463 0.34467 0.34472 0.34473 0.34475 Eigenvalues --- 0.34479 0.34498 0.34524 0.34532 0.34539 Eigenvalues --- 0.34542 0.34584 0.34646 0.34769 0.34857 Eigenvalues --- 0.36078 0.36803 0.37320 0.37958 0.38350 Eigenvalues --- 0.38530 0.39058 0.39191 0.39461 0.39575 Eigenvalues --- 0.39807 0.40017 0.40330 0.40442 0.40639 Eigenvalues --- 0.41020 0.41453 0.42199 0.42352 0.42383 Eigenvalues --- 0.42481 0.42566 0.42726 0.42883 0.43463 Eigenvalues --- 0.43592 0.44064 0.44146 0.44212 0.44227 Eigenvalues --- 0.44315 0.44492 0.44515 0.44603 0.44648 Eigenvalues --- 0.44657 0.44678 0.44693 0.44732 0.45018 Eigenvalues --- 0.45140 0.45182 0.45265 0.45316 0.45336 Eigenvalues --- 0.45409 0.45469 0.45481 0.45928 0.47264 Eigenvalues --- 0.50511 0.56458 0.57266 0.60252 0.76154 Eigenvalues --- 0.82408 0.86591 0.89412 1.01881 1.07295 Eigenvalues --- 1.10433 1.23115 Eigenvalue 1 is 9.76D-05 Eigenvector: D111 D112 D113 D114 D115 1 0.26309 0.26203 0.25454 0.24997 0.24891 D116 D403 D404 D406 D405 1 0.24141 -0.23004 -0.22535 -0.22514 -0.22227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.56350238D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.17D-08 SmlDif= 1.00D-05 RMS Error= 0.1315281232D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.27256 0.27843 -0.78736 -0.24538 0.48175 Iteration 1 RMS(Cart)= 0.00085821 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.48D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60396 0.00000 -0.00003 0.00005 0.00002 4.60398 R2 3.52471 0.00001 0.00000 0.00005 0.00004 3.52475 R3 3.53219 0.00000 0.00002 0.00003 0.00005 3.53224 R4 4.31922 0.00000 0.00001 -0.00002 -0.00002 4.31921 R5 4.30647 0.00001 -0.00006 0.00000 -0.00006 4.30641 R6 3.52252 -0.00002 0.00000 -0.00003 -0.00004 3.52248 R7 3.51690 0.00000 0.00003 -0.00001 0.00001 3.51691 R8 4.73966 0.00000 0.00014 0.00010 0.00024 4.73990 R9 2.68548 0.00000 -0.00003 0.00001 -0.00002 2.68546 R10 2.67803 -0.00001 -0.00001 0.00001 0.00000 2.67803 R11 2.65065 0.00000 0.00000 0.00000 -0.00001 2.65065 R12 2.85706 0.00000 -0.00002 -0.00001 -0.00003 2.85703 R13 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R14 2.63571 -0.00001 0.00000 -0.00001 -0.00001 2.63570 R15 2.64064 0.00000 0.00002 0.00000 0.00001 2.64065 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06028 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64236 -0.00001 0.00001 -0.00001 0.00000 2.64236 R19 2.83984 -0.00001 0.00000 -0.00001 -0.00001 2.83984 R20 2.07278 0.00001 0.00001 0.00000 0.00002 2.07280 R21 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R22 2.06610 0.00000 -0.00002 -0.00001 -0.00003 2.06607 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07366 0.00000 0.00000 0.00000 0.00000 2.07365 R25 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 R26 2.06385 0.00000 -0.00001 -0.00001 -0.00001 2.06384 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07523 0.00001 0.00000 0.00001 0.00001 2.07524 R29 2.66565 0.00001 0.00000 0.00003 0.00003 2.66568 R30 2.69321 0.00001 -0.00003 0.00000 -0.00003 2.69318 R31 2.65303 -0.00001 0.00000 -0.00001 0.00000 2.65303 R32 2.84942 -0.00001 -0.00002 -0.00001 -0.00003 2.84940 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63202 -0.00001 0.00002 0.00000 0.00002 2.63204 R35 2.64734 -0.00001 -0.00001 -0.00001 -0.00002 2.64732 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06119 0.00000 0.00001 0.00000 0.00000 2.06120 R38 2.63992 -0.00001 0.00001 0.00000 0.00001 2.63993 R39 2.86075 0.00000 -0.00001 0.00000 -0.00001 2.86073 R40 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R41 2.07223 0.00000 -0.00001 0.00000 -0.00001 2.07222 R42 2.07417 0.00000 0.00000 0.00000 0.00001 2.07417 R43 2.07819 0.00000 -0.00001 -0.00001 -0.00002 2.07817 R44 2.07744 0.00000 0.00001 0.00001 0.00002 2.07746 R45 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 R46 2.07395 0.00000 0.00001 0.00000 0.00001 2.07396 R47 2.07199 0.00001 0.00000 0.00000 0.00000 2.07199 R48 2.07956 0.00001 0.00000 0.00000 0.00000 2.07956 R49 2.66687 0.00000 -0.00001 0.00000 -0.00002 2.66685 R50 2.69479 -0.00001 -0.00002 0.00000 -0.00002 2.69477 R51 2.65138 0.00000 0.00001 0.00000 0.00001 2.65138 R52 2.84639 0.00000 0.00000 0.00000 0.00000 2.84639 R53 2.06249 0.00000 0.00000 0.00000 0.00001 2.06249 R54 2.63370 0.00000 0.00001 0.00000 0.00000 2.63370 R55 2.64628 0.00000 0.00000 0.00000 0.00001 2.64628 R56 2.85673 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06179 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64191 -0.00001 0.00001 0.00000 0.00000 2.64191 R59 2.86303 -0.00001 0.00000 0.00000 -0.00001 2.86303 R60 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 R61 2.07571 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06329 0.00001 0.00000 0.00001 0.00001 2.06330 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07373 R66 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 R67 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R68 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 R69 2.69003 0.00000 -0.00001 0.00000 -0.00001 2.69002 R70 2.68619 -0.00002 0.00000 -0.00002 -0.00001 2.68618 R71 2.64729 -0.00001 0.00001 0.00001 0.00002 2.64731 R72 2.86288 -0.00001 -0.00001 0.00000 -0.00001 2.86287 R73 2.06129 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 R75 2.63991 0.00000 0.00001 0.00000 0.00001 2.63993 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00001 0.00000 0.00001 2.06162 R78 2.64688 0.00000 -0.00001 -0.00001 -0.00001 2.64687 R79 2.85367 -0.00001 0.00000 0.00000 0.00000 2.85367 R80 2.07599 0.00000 0.00001 0.00000 0.00001 2.07599 R81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R82 2.07515 0.00001 -0.00001 0.00000 0.00000 2.07515 R83 2.07462 0.00000 0.00000 0.00000 0.00000 2.07461 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07478 0.00000 0.00000 0.00000 0.00001 2.07479 R86 2.07294 0.00001 0.00000 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2.68726 R124 2.69381 -0.00001 -0.00004 -0.00002 -0.00005 2.69376 R125 2.06150 0.00000 0.00000 0.00000 0.00001 2.06150 R126 2.64322 -0.00001 0.00001 -0.00001 0.00000 2.64322 R127 2.06942 0.00001 0.00001 0.00001 0.00001 2.06943 R128 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R129 2.07332 -0.00001 -0.00001 0.00000 -0.00001 2.07331 R130 2.63643 0.00000 0.00000 0.00000 0.00001 2.63644 R131 2.06127 0.00000 0.00001 0.00000 0.00001 2.06127 R132 2.07283 0.00001 0.00001 0.00001 0.00002 2.07285 R133 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R134 2.06529 0.00000 0.00000 0.00000 0.00001 2.06530 R135 2.64154 0.00000 0.00001 0.00001 0.00002 2.64155 R136 2.85876 -0.00001 -0.00002 0.00000 -0.00002 2.85874 R137 2.65168 -0.00001 -0.00002 -0.00001 -0.00003 2.65165 R138 2.85863 -0.00001 -0.00003 0.00000 -0.00003 2.85860 R139 2.65170 -0.00001 -0.00001 -0.00002 -0.00002 2.65168 R140 2.85173 -0.00001 -0.00001 -0.00001 -0.00002 2.85171 R141 2.64526 0.00000 0.00001 0.00001 0.00002 2.64528 R142 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0.00001 2.06033 R161 2.06991 0.00001 0.00001 0.00001 0.00001 2.06992 R162 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R163 2.07282 0.00000 -0.00001 -0.00001 -0.00001 2.07281 R164 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 R165 2.07913 0.00000 0.00000 0.00000 -0.00001 2.07912 R166 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R167 2.85345 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R171 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R172 2.08008 0.00000 0.00000 0.00001 0.00001 2.08009 R173 2.07492 0.00000 -0.00001 -0.00001 -0.00002 2.07490 R174 2.07354 0.00000 0.00000 0.00001 0.00001 2.07355 A1 2.39437 -0.00001 -0.00007 -0.00006 -0.00013 2.39424 A2 1.65051 -0.00001 -0.00005 -0.00007 -0.00012 1.65039 A3 1.56620 0.00001 0.00006 0.00004 0.00010 1.56630 A4 1.79976 0.00000 -0.00002 0.00005 0.00003 1.79979 A5 1.77360 0.00000 0.00005 0.00002 0.00007 1.77367 A6 2.40804 0.00000 0.00001 0.00000 0.00001 2.40805 A7 2.47137 0.00001 0.00004 0.00003 0.00007 2.47144 A8 1.69511 0.00000 -0.00006 -0.00002 -0.00008 1.69503 A9 1.83925 0.00000 0.00002 -0.00006 -0.00004 1.83921 A10 2.00971 0.00000 -0.00001 0.00002 0.00001 2.00972 A11 1.42306 0.00000 0.00000 -0.00002 -0.00001 1.42305 A12 2.12553 0.00000 0.00000 0.00001 0.00002 2.12554 A13 2.08045 0.00002 0.00000 0.00003 0.00004 2.08049 A14 2.11939 -0.00002 0.00000 0.00000 0.00000 2.11939 A15 2.08173 -0.00001 0.00000 -0.00003 -0.00003 2.08171 A16 2.07239 0.00001 0.00002 0.00002 0.00004 2.07243 A17 2.17053 0.00001 -0.00003 0.00001 -0.00002 2.17051 A18 2.04018 -0.00002 0.00001 -0.00003 -0.00002 2.04017 A19 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A20 2.14124 0.00000 -0.00001 0.00000 -0.00001 2.14123 A21 2.07946 0.00000 0.00001 0.00001 0.00001 2.07947 A22 2.05349 0.00000 -0.00001 -0.00001 -0.00001 2.05348 A23 2.11581 0.00000 0.00000 0.00001 0.00001 2.11581 A24 2.11352 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-0.88923 D372 -1.97253 0.00000 0.00013 -0.00001 0.00012 -1.97241 D373 0.13190 0.00000 0.00012 0.00000 0.00012 0.13202 D374 2.20339 0.00000 0.00012 -0.00001 0.00011 2.20350 D375 -0.92143 0.00000 -0.00031 -0.00027 -0.00058 -0.92201 D376 1.15641 0.00000 -0.00031 -0.00027 -0.00058 1.15583 D377 -3.02803 0.00000 -0.00030 -0.00025 -0.00055 -3.02859 D378 2.22589 0.00000 -0.00031 -0.00028 -0.00059 2.22530 D379 -1.97946 0.00000 -0.00031 -0.00028 -0.00059 -1.98005 D380 0.11929 0.00000 -0.00030 -0.00027 -0.00056 0.11872 D381 -0.02878 0.00000 0.00000 -0.00002 -0.00002 -0.02879 D382 3.07711 0.00000 -0.00002 0.00000 -0.00002 3.07708 D383 -3.13363 0.00000 0.00005 -0.00002 0.00003 -3.13360 D384 -0.02775 0.00000 0.00002 0.00000 0.00002 -0.02772 D385 -0.00502 0.00000 -0.00004 0.00001 -0.00003 -0.00504 D386 -3.11076 0.00000 -0.00001 -0.00001 -0.00002 -3.11078 D387 -3.12285 0.00000 -0.00002 0.00000 -0.00002 -3.12287 D388 0.05460 0.00000 0.00000 -0.00002 -0.00002 0.05458 D389 -0.00751 0.00000 -0.00003 0.00003 0.00000 -0.00750 D390 -3.12547 0.00000 0.00000 0.00004 0.00004 -3.12543 D391 -3.12598 0.00000 -0.00003 0.00005 0.00003 -3.12595 D392 0.03924 0.00000 0.00000 0.00007 0.00007 0.03931 D393 -0.02630 0.00000 -0.00001 -0.00004 -0.00005 -0.02635 D394 3.09173 0.00000 -0.00004 -0.00005 -0.00009 3.09164 D395 -3.13525 0.00000 -0.00003 -0.00005 -0.00008 -3.13533 D396 -0.01722 0.00000 -0.00005 -0.00006 -0.00012 -0.01734 D397 -1.44919 0.00000 -0.00025 -0.00027 -0.00052 -1.44971 D398 0.63033 0.00000 -0.00023 -0.00026 -0.00049 0.62984 D399 2.74844 0.00000 -0.00025 -0.00027 -0.00052 2.74792 D400 1.65536 0.00000 -0.00027 -0.00025 -0.00053 1.65483 D401 -2.54831 0.00000 -0.00026 -0.00024 -0.00050 -2.54881 D402 -0.43020 0.00000 -0.00028 -0.00025 -0.00053 -0.43073 D403 1.70888 0.00000 -0.00140 -0.00184 -0.00323 1.70564 D404 -2.49430 0.00000 -0.00137 -0.00180 -0.00316 -2.49746 D405 -0.38019 0.00000 -0.00136 -0.00178 -0.00314 -0.38333 D406 -1.40819 0.00000 -0.00137 -0.00182 -0.00319 -1.41138 D407 0.67182 0.00000 -0.00134 -0.00178 -0.00312 0.66870 D408 2.78593 0.00000 -0.00133 -0.00177 -0.00309 2.78283 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006479 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-7.281653D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 11:15:31 2016, MaxMem= 2147483648 cpu: 114.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.41D-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 15 0 -0.513063 0.137378 1.699175 2 15 0 3.397267 0.735894 1.253355 3 14 0 1.677728 -0.752971 1.113190 4 6 0 -1.195325 1.685956 2.483692 5 6 0 -2.513941 1.671812 3.013349 6 6 0 -3.043768 2.860882 3.535702 7 1 0 -4.060631 2.842253 3.928684 8 6 0 -2.330222 4.059148 3.554212 9 6 0 -1.034123 4.050365 3.032012 10 1 0 -0.449152 4.970402 3.032011 11 6 0 -0.456031 2.894915 2.497300 12 6 0 -3.409647 0.454133 3.040377 13 1 0 -3.130956 -0.229861 3.851318 14 1 0 -4.451330 0.758865 3.185298 15 1 0 -3.361239 -0.111094 2.105756 16 6 0 -2.949152 5.331355 4.085010 17 1 0 -3.364900 5.934891 3.263743 18 1 0 -3.766507 5.113507 4.784014 19 1 0 -2.202886 5.949890 4.600687 20 6 0 0.942244 2.981238 1.953505 21 1 0 0.989624 2.568701 0.943391 22 1 0 1.294402 4.017985 1.920816 23 1 0 1.640366 2.401883 2.572331 24 6 0 -0.871501 -1.178917 2.976955 25 6 0 -1.697037 -2.300529 2.752628 26 6 0 -1.825879 -3.266516 3.763206 27 1 0 -2.462885 -4.131881 3.575304 28 6 0 -1.169149 -3.156501 4.986538 29 6 0 -0.353415 -2.036272 5.191930 30 1 0 0.177878 -1.928953 6.138462 31 6 0 -0.183099 -1.049255 4.218084 32 6 0 -2.487624 -2.528488 1.489070 33 1 0 -2.129949 -1.925823 0.653525 34 1 0 -2.439379 -3.582860 1.191684 35 1 0 -3.544595 -2.275273 1.642154 36 6 0 -1.313670 -4.212186 6.058526 37 1 0 -0.346150 -4.688584 6.273770 38 1 0 -1.673905 -3.772237 6.999394 39 1 0 -2.019017 -4.994269 5.751852 40 6 0 0.738464 0.109672 4.533211 41 1 0 0.194842 1.062812 4.555315 42 1 0 1.215961 -0.040276 5.508767 43 1 0 1.534935 0.211329 3.780677 44 6 0 3.932671 2.411589 0.636953 45 6 0 3.318335 3.161656 -0.388515 46 6 0 3.777954 4.456405 -0.673003 47 1 0 3.289415 5.019535 -1.470135 48 6 0 4.846925 5.032729 0.010759 49 6 0 5.467011 4.269849 1.008004 50 1 0 6.313666 4.691049 1.552218 51 6 0 5.031247 2.984396 1.343021 52 6 0 2.213755 2.627106 -1.261974 53 1 0 1.360450 3.318730 -1.278097 54 1 0 2.568147 2.513296 -2.295400 55 1 0 1.850683 1.652647 -0.929191 56 6 0 5.315112 6.437081 -0.295641 57 1 0 4.963945 7.145421 0.470257 58 1 0 6.412031 6.494822 -0.312657 59 1 0 4.934408 6.778949 -1.266423 60 6 0 5.765155 2.250938 2.447010 61 1 0 6.238325 1.331939 2.075550 62 1 0 6.542589 2.892487 2.879979 63 1 0 5.073219 1.946073 3.244828 64 6 0 4.755542 -0.432415 0.749641 65 6 0 5.182540 -1.408424 1.693789 66 6 0 6.168485 -2.334590 1.329591 67 1 0 6.479657 -3.080525 2.062106 68 6 0 6.773255 -2.321761 0.070459 69 6 0 6.378148 -1.328990 -0.829473 70 1 0 6.848427 -1.285063 -1.812892 71 6 0 5.385657 -0.389108 -0.523795 72 6 0 4.626254 -1.486447 3.100767 73 1 0 3.587303 -1.843427 3.101773 74 1 0 5.230678 -2.169225 3.711811 75 1 0 4.615793 -0.494491 3.571708 76 6 0 7.805176 -3.357741 -0.312916 77 1 0 8.351556 -3.719303 0.567986 78 1 0 7.328975 -4.230930 -0.785748 79 1 0 8.530365 -2.950630 -1.029725 80 6 0 5.039856 0.629619 -1.583513 81 1 0 5.411629 1.626054 -1.314766 82 1 0 5.479686 0.338738 -2.543231 83 1 0 3.957368 0.709882 -1.718893 84 1 0 -5.151819 6.368380 -3.400524 85 6 0 -5.271673 5.482110 -4.036944 86 6 0 -4.710485 4.249106 -3.366465 87 1 0 -4.754480 5.683902 -4.987699 88 1 0 -6.338774 5.358896 -4.265244 89 6 0 -3.732950 4.343161 -2.376269 90 6 0 -5.141639 2.970106 -3.727057 91 6 0 -3.178542 3.219256 -1.743888 92 1 0 -3.396692 5.331809 -2.060759 93 1 0 -5.912868 2.862732 -4.490971 94 6 0 -4.610995 1.813742 -3.146157 95 6 0 -3.608762 1.921389 -2.133846 96 6 0 -2.170573 3.502488 -0.652706 97 6 0 -5.150782 0.481435 -3.626860 98 15 0 -2.983307 0.281044 -1.528638 99 1 0 -1.139506 3.341522 -0.996198 100 1 0 -2.256428 4.544915 -0.320264 101 1 0 -2.304517 2.862483 0.225238 102 1 0 -5.703813 -0.040686 -2.834927 103 1 0 -5.824155 0.628580 -4.480364 104 1 0 -4.334095 -0.188565 -3.931821 105 14 0 -0.939791 0.515944 -0.514120 106 6 0 -4.395278 -0.464398 -0.585055 107 15 0 0.500930 -1.212024 -1.053771 108 6 0 -4.664216 -1.846036 -0.800926 109 6 0 -5.259149 0.272838 0.266984 110 6 0 1.654348 -0.872265 -2.467059 111 6 0 -0.083204 -2.967435 -1.391876 112 6 0 -5.747268 -2.450589 -0.156668 113 6 0 -3.802419 -2.703814 -1.695290 114 6 0 -6.333965 -0.382059 0.886902 115 6 0 -5.079106 1.741643 0.561398 116 6 0 2.801502 -1.713234 -2.560660 117 6 0 1.458668 0.140305 -3.445101 118 6 0 0.045493 -4.028194 -0.453571 119 6 0 -0.683634 -3.245280 -2.654518 120 1 0 -5.931453 -3.511414 -0.332140 121 6 0 -6.595416 -1.739481 0.698559 122 1 0 -2.796523 -2.830184 -1.281234 123 1 0 -4.240149 -3.702493 -1.815024 124 1 0 -3.677061 -2.248329 -2.685517 125 1 0 -6.982611 0.195653 1.546678 126 1 0 -5.386530 2.364851 -0.287308 127 1 0 -5.674283 2.029954 1.436288 128 1 0 -4.032829 1.979162 0.769585 129 6 0 3.701922 -1.528775 -3.613846 130 6 0 3.121706 -2.811307 -1.570607 131 6 0 2.419373 0.299255 -4.455413 132 6 0 0.258296 1.058664 -3.508414 133 6 0 -0.448004 -5.299602 -0.783682 134 6 0 0.727807 -3.904144 0.886699 135 6 0 -1.121812 -4.543717 -2.940098 136 6 0 -0.942294 -2.197134 -3.709964 137 6 0 -7.747413 -2.426223 1.395641 138 1 0 4.574052 -2.179973 -3.667909 139 6 0 3.542965 -0.519488 -4.563693 140 1 0 2.402349 -3.636519 -1.638933 141 1 0 4.127993 -3.201973 -1.753913 142 1 0 3.106560 -2.439500 -0.538597 143 1 0 2.263662 1.084008 -5.196225 144 1 0 0.279856 1.814961 -2.716175 145 1 0 0.237054 1.581947 -4.472488 146 1 0 -0.686142 0.516516 -3.403573 147 1 0 -0.349435 -6.097573 -0.047459 148 6 0 -1.030630 -5.585558 -2.017585 149 1 0 0.291625 -3.123669 1.514543 150 1 0 0.653326 -4.849085 1.438602 151 1 0 1.789793 -3.657581 0.770960 152 1 0 -1.577429 -4.731870 -3.912580 153 1 0 -0.014607 -1.829513 -4.161691 154 1 0 -1.571540 -2.612321 -4.506220 155 1 0 -1.475369 -1.343312 -3.274105 156 1 0 -8.381103 -2.963854 0.676048 157 1 0 -7.383689 -3.167379 2.122888 158 1 0 -8.373718 -1.703568 1.933391 159 6 0 4.577605 -0.295494 -5.640445 160 6 0 -1.571092 -6.960185 -2.334315 161 1 0 5.405157 0.321895 -5.257536 162 1 0 5.008462 -1.245848 -5.981672 163 1 0 4.148067 0.225690 -6.505286 164 1 0 -2.659593 -6.997406 -2.174951 165 1 0 -1.385412 -7.227231 -3.383024 166 1 0 -1.114219 -7.724158 -1.692736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304736 0.0219838 0.0205942 Leave Link 202 at Thu May 12 11:15:44 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5391951979 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= 166 NActive= 166 NUniq= 166 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= -0.4561739738 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0830212242 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 11:15:53 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2850238028 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 11:32:22 2016, MaxMem= 2147483648 cpu: 7781.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 11:32:39 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000077 -0.000016 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 May 12 11:33:18 2016, MaxMem= 2147483648 cpu: 205.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801680351 DIIS: error= 2.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801680351 IErMin= 1 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.24D-04 OVMax= 3.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 E= -4739.89802279182 Delta-E= -0.000005988302 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802279182 IErMin= 2 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.100D+01 Coeff: -0.755D-03 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=3.50D-05 DE=-5.99D-06 OVMax= 1.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 9.84D-01 E= -4739.89802270475 Delta-E= 0.000000087068 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802279182 IErMin= 2 ErrMin= 1.02D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-08 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.717D+00 0.287D+00 Coeff: -0.352D-02 0.717D+00 0.287D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=3.12D-05 DE= 8.71D-08 OVMax= 9.56D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 9.95D-01 2.66D-01 E= -4739.89802280203 Delta-E= -0.000000097283 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802280203 IErMin= 2 ErrMin= 1.02D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.407D+00 0.218D+00 0.378D+00 Coeff: -0.232D-02 0.407D+00 0.218D+00 0.378D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=7.61D-06 DE=-9.73D-08 OVMax= 2.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 9.95D-01 3.26D-01 4.10D-01 E= -4739.89802280896 Delta-E= -0.000000006927 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802280896 IErMin= 5 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-10 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.184D+00 0.113D+00 0.267D+00 0.437D+00 Coeff: -0.109D-02 0.184D+00 0.113D+00 0.267D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=3.05D-06 DE=-6.93D-09 OVMax= 6.58D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 9.95D-01 3.20D-01 4.71D-01 5.44D-01 E= -4739.89802281050 Delta-E= -0.000000001543 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802281050 IErMin= 6 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 7.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.575D-01 0.423D-01 0.128D+00 0.343D+00 0.429D+00 Coeff: -0.363D-03 0.575D-01 0.423D-01 0.128D+00 0.343D+00 0.429D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=1.50D-06 DE=-1.54D-09 OVMax= 3.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.13D-09 CP: 1.00D+00 9.95D-01 3.28D-01 4.67D-01 6.16D-01 CP: 4.18D-01 E= -4739.89802280994 Delta-E= 0.000000000560 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4739.89802281050 IErMin= 7 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-04 0.975D-02 0.115D-01 0.497D-01 0.184D+00 0.337D+00 Coeff-Com: 0.409D+00 Coeff: -0.825D-04 0.975D-02 0.115D-01 0.497D-01 0.184D+00 0.337D+00 Coeff: 0.409D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=6.93D-07 DE= 5.60D-10 OVMax= 2.10D-06 SCF Done: E(RB97D) = -4739.89802281 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0031 KE= 4.725050279168D+03 PE=-4.486295275724D+04 EE= 1.852692143403D+04 Leave Link 502 at Thu May 12 11:43:30 2016, MaxMem= 2147483648 cpu: 4687.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 11:43:49 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 11:44:05 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 11:47:07 2016, MaxMem= 2147483648 cpu: 1333.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57302809D-01-4.23507054D-01-1.08525001D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001225 -0.000005546 -0.000017130 2 15 -0.000002533 0.000025055 -0.000004075 3 14 -0.000001232 -0.000019659 -0.000003913 4 6 0.000003283 -0.000000197 0.000001845 5 6 0.000008650 0.000009206 -0.000004114 6 6 -0.000005814 0.000005351 -0.000001355 7 1 0.000003330 0.000000525 -0.000000650 8 6 0.000003245 -0.000001720 -0.000003900 9 6 0.000003407 -0.000008395 0.000006741 10 1 0.000000822 0.000001653 -0.000000624 11 6 -0.000001244 0.000006360 -0.000005489 12 6 0.000002138 -0.000001557 0.000005894 13 1 -0.000000151 -0.000000911 0.000001152 14 1 -0.000003664 0.000003686 0.000003480 15 1 0.000002109 -0.000001079 -0.000005055 16 6 0.000003968 0.000003683 -0.000002811 17 1 0.000001113 0.000002324 -0.000002328 18 1 0.000000639 -0.000000788 0.000001629 19 1 0.000004839 0.000001738 0.000000084 20 6 -0.000004613 0.000003928 -0.000001193 21 1 0.000002359 -0.000004035 -0.000002892 22 1 -0.000000195 0.000000830 0.000001464 23 1 0.000007746 -0.000004948 0.000004585 24 6 -0.000004340 0.000013019 -0.000028355 25 6 -0.000004090 -0.000007609 0.000007655 26 6 0.000000117 0.000006987 0.000006110 27 1 -0.000002597 0.000001807 0.000001471 28 6 -0.000002723 0.000001842 -0.000010182 29 6 0.000004875 0.000004009 0.000000925 30 1 -0.000001332 0.000000546 -0.000001679 31 6 -0.000000051 -0.000007866 0.000013245 32 6 -0.000002463 0.000003027 0.000002764 33 1 0.000001035 0.000005094 0.000000414 34 1 0.000002819 -0.000001170 0.000001343 35 1 -0.000003671 0.000001269 0.000000253 36 6 -0.000002073 0.000000894 0.000000327 37 1 0.000000865 0.000002202 0.000000346 38 1 -0.000004387 0.000002662 0.000002597 39 1 -0.000003328 -0.000000372 -0.000001555 40 6 -0.000004792 0.000001192 0.000001131 41 1 -0.000000624 0.000000437 0.000001620 42 1 0.000002056 -0.000001618 0.000004216 43 1 0.000005229 0.000000494 0.000003305 44 6 0.000003043 -0.000025643 0.000008826 45 6 0.000002567 0.000010564 -0.000004422 46 6 0.000001700 -0.000001255 0.000001742 47 1 0.000002602 -0.000001320 -0.000000512 48 6 -0.000004276 -0.000009699 -0.000002235 49 6 -0.000000837 -0.000006427 0.000004045 50 1 0.000001909 -0.000001849 -0.000001733 51 6 0.000009473 0.000007115 -0.000000220 52 6 -0.000001488 -0.000003742 -0.000000860 53 1 -0.000002346 0.000002143 -0.000000005 54 1 0.000003216 0.000002996 -0.000001416 55 1 -0.000000786 -0.000005860 0.000001983 56 6 0.000003477 -0.000000993 0.000001022 57 1 0.000000840 -0.000001027 0.000001200 58 1 0.000005067 -0.000003900 0.000000118 59 1 0.000001150 -0.000002523 -0.000003251 60 6 -0.000000376 -0.000003043 -0.000005333 61 1 -0.000000949 -0.000003372 -0.000000778 62 1 0.000003117 0.000000609 -0.000001115 63 1 -0.000003718 -0.000001137 0.000002928 64 6 0.000007787 -0.000002115 0.000008769 65 6 0.000005989 -0.000010276 0.000000830 66 6 -0.000001277 0.000005992 0.000000442 67 1 -0.000001932 -0.000004162 -0.000000270 68 6 -0.000004325 0.000001064 0.000001089 69 6 -0.000001127 -0.000008907 -0.000003762 70 1 -0.000000144 -0.000001874 0.000001167 71 6 0.000000555 0.000002768 0.000003399 72 6 -0.000009919 -0.000010684 -0.000012145 73 1 -0.000004323 0.000003090 -0.000000503 74 1 0.000001817 -0.000003272 0.000000981 75 1 0.000003436 0.000005859 0.000000234 76 6 -0.000003373 -0.000005096 0.000002559 77 1 -0.000000843 -0.000003548 0.000003659 78 1 -0.000002975 -0.000003645 -0.000000731 79 1 0.000000355 -0.000000627 -0.000001915 80 6 -0.000007897 -0.000010065 -0.000000199 81 1 0.000004333 -0.000001870 -0.000000478 82 1 0.000004375 -0.000005104 -0.000003999 83 1 -0.000002326 0.000000003 0.000002305 84 1 0.000003500 0.000003042 0.000002167 85 6 0.000002695 0.000002381 -0.000002430 86 6 0.000000346 -0.000006680 0.000000440 87 1 0.000003887 0.000001250 -0.000001811 88 1 -0.000000403 0.000000127 -0.000000489 89 6 0.000003151 -0.000001175 0.000005733 90 6 -0.000001873 0.000003143 0.000002686 91 6 -0.000008753 0.000007736 -0.000006985 92 1 0.000003153 0.000000210 -0.000000613 93 1 0.000001931 0.000001830 -0.000000861 94 6 0.000000206 0.000000578 0.000004504 95 6 0.000004047 -0.000002115 -0.000000930 96 6 0.000004676 0.000001846 -0.000004436 97 6 0.000007620 0.000003740 -0.000010643 98 15 0.000021332 0.000018687 0.000013536 99 1 0.000005638 -0.000004041 -0.000000064 100 1 0.000000603 0.000002691 -0.000000988 101 1 -0.000002223 -0.000001228 0.000001569 102 1 -0.000002679 0.000003564 0.000007479 103 1 0.000000260 0.000004548 -0.000004169 104 1 -0.000003067 0.000000131 -0.000000197 105 14 -0.000044305 0.000010336 0.000012233 106 6 0.000007045 -0.000002405 -0.000015441 107 15 0.000026989 -0.000015346 -0.000006773 108 6 -0.000007165 0.000005331 0.000007954 109 6 -0.000009484 -0.000002691 0.000004083 110 6 -0.000010088 -0.000012294 0.000015198 111 6 -0.000001736 0.000010683 0.000009178 112 6 -0.000005487 0.000003462 0.000003494 113 6 -0.000008917 -0.000003053 -0.000007607 114 6 0.000005808 0.000009396 0.000002797 115 6 0.000009720 0.000002664 -0.000001215 116 6 -0.000000910 0.000000906 -0.000002712 117 6 0.000006393 0.000001926 -0.000003957 118 6 -0.000007941 -0.000012143 0.000000650 119 6 0.000004071 0.000000352 0.000007409 120 1 -0.000001041 0.000002029 -0.000000411 121 6 0.000005812 -0.000001199 -0.000006907 122 1 0.000005553 0.000001727 0.000003387 123 1 -0.000004743 0.000000761 0.000001248 124 1 -0.000000739 0.000002159 0.000003382 125 1 -0.000000056 0.000001937 -0.000001656 126 1 -0.000003463 0.000005054 -0.000005871 127 1 -0.000000597 0.000002181 0.000001780 128 1 -0.000000449 -0.000000147 0.000001359 129 6 0.000002752 0.000002482 -0.000004504 130 6 0.000005930 0.000000078 -0.000000658 131 6 -0.000006605 -0.000001620 -0.000002700 132 6 0.000003377 -0.000002751 -0.000001385 133 6 -0.000001408 0.000006138 -0.000000475 134 6 0.000000226 0.000005571 0.000002250 135 6 -0.000002617 -0.000007899 -0.000004086 136 6 -0.000002910 0.000003075 0.000003054 137 6 -0.000001761 0.000000778 -0.000002377 138 1 -0.000002376 -0.000003093 0.000000480 139 6 0.000001652 -0.000007959 0.000007438 140 1 -0.000005145 -0.000003996 -0.000000276 141 1 0.000002201 -0.000000242 -0.000000503 142 1 -0.000002893 -0.000001020 -0.000000888 143 1 0.000001427 -0.000002638 0.000001202 144 1 0.000001040 0.000003616 0.000008094 145 1 0.000000635 -0.000001407 -0.000004628 146 1 -0.000003204 -0.000001548 0.000000056 147 1 -0.000003066 -0.000000039 -0.000000455 148 6 0.000000348 0.000007074 -0.000001964 149 1 -0.000002466 0.000005080 -0.000001500 150 1 -0.000002476 -0.000003375 -0.000000552 151 1 0.000003361 0.000001220 -0.000000280 152 1 -0.000000165 0.000001721 0.000001033 153 1 0.000003595 -0.000000288 -0.000002468 154 1 -0.000005701 -0.000002009 -0.000000941 155 1 0.000002852 0.000005650 -0.000004753 156 1 0.000000378 0.000001333 -0.000001755 157 1 0.000000311 0.000003379 0.000004425 158 1 -0.000002239 0.000006874 0.000000000 159 6 -0.000000519 0.000001111 0.000002618 160 6 -0.000004114 0.000000478 0.000000133 161 1 0.000001682 -0.000002909 0.000001216 162 1 0.000000120 -0.000006585 -0.000000920 163 1 -0.000002063 -0.000000324 -0.000001701 164 1 -0.000004418 -0.000000356 0.000004753 165 1 -0.000003393 0.000002425 -0.000002467 166 1 0.000000260 -0.000001437 0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044305 RMS 0.000005555 Leave Link 716 at Thu May 12 11:47:22 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000027864 RMS 0.000004205 Search for a local minimum. Step number 44 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42051D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 3.06D-09 DEPred=-7.28D-08 R=-4.21D-02 Trust test=-4.21D-02 RLast= 1.24D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 1 ITU= -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00008 0.00082 0.00231 0.00421 0.00517 Eigenvalues --- 0.00530 0.00541 0.00549 0.00565 0.00577 Eigenvalues --- 0.00578 0.00579 0.00581 0.00583 0.00584 Eigenvalues --- 0.00585 0.00589 0.00594 0.00600 0.00612 Eigenvalues --- 0.00619 0.00621 0.00641 0.00673 0.00841 Eigenvalues --- 0.00937 0.01086 0.01136 0.01171 0.01182 Eigenvalues --- 0.01198 0.01210 0.01226 0.01248 0.01254 Eigenvalues --- 0.01262 0.01284 0.01287 0.01289 0.01318 Eigenvalues --- 0.01340 0.01348 0.01378 0.01403 0.01410 Eigenvalues --- 0.01434 0.01440 0.01451 0.01462 0.01464 Eigenvalues --- 0.01472 0.01474 0.01482 0.01502 0.01521 Eigenvalues --- 0.01610 0.01624 0.01663 0.01723 0.01742 Eigenvalues --- 0.01759 0.01775 0.01853 0.01879 0.01896 Eigenvalues --- 0.01906 0.01917 0.01937 0.01948 0.01956 Eigenvalues --- 0.01999 0.02011 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02032 0.02033 0.02034 0.02034 Eigenvalues --- 0.02036 0.02038 0.02041 0.02045 0.02048 Eigenvalues --- 0.02049 0.02052 0.02054 0.02057 0.02061 Eigenvalues --- 0.02063 0.02063 0.02069 0.02074 0.02082 Eigenvalues --- 0.02109 0.02196 0.02566 0.03096 0.03274 Eigenvalues --- 0.03301 0.03495 0.03954 0.04223 0.04509 Eigenvalues --- 0.05126 0.05578 0.06091 0.06488 0.06624 Eigenvalues --- 0.06893 0.06942 0.06973 0.06991 0.07001 Eigenvalues --- 0.07029 0.07046 0.07051 0.07054 0.07056 Eigenvalues --- 0.07062 0.07063 0.07065 0.07066 0.07068 Eigenvalues --- 0.07070 0.07077 0.07089 0.07093 0.07107 Eigenvalues --- 0.07108 0.07124 0.07128 0.07131 0.07138 Eigenvalues --- 0.07146 0.07148 0.07148 0.07149 0.07152 Eigenvalues --- 0.07154 0.07161 0.07164 0.07169 0.07178 Eigenvalues --- 0.07183 0.07185 0.07191 0.07199 0.07208 Eigenvalues --- 0.07217 0.07228 0.07250 0.07299 0.07302 Eigenvalues --- 0.07366 0.07459 0.07535 0.08008 0.08387 Eigenvalues --- 0.08800 0.09918 0.10732 0.10927 0.11289 Eigenvalues --- 0.12046 0.12300 0.13331 0.14373 0.15361 Eigenvalues --- 0.15616 0.15726 0.15860 0.15914 0.15965 Eigenvalues --- 0.15974 0.15980 0.15988 0.15990 0.15992 Eigenvalues --- 0.15994 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16006 0.16008 Eigenvalues --- 0.16010 0.16013 0.16016 0.16021 0.16027 Eigenvalues --- 0.16028 0.16048 0.16062 0.16112 0.16116 Eigenvalues --- 0.16139 0.16185 0.16250 0.16395 0.16531 Eigenvalues --- 0.16556 0.16798 0.17091 0.17533 0.18410 Eigenvalues --- 0.19386 0.20897 0.21168 0.21233 0.21408 Eigenvalues --- 0.21721 0.21775 0.21915 0.22337 0.23198 Eigenvalues --- 0.23398 0.23423 0.23459 0.23462 0.23465 Eigenvalues --- 0.23472 0.23473 0.23478 0.23489 0.23490 Eigenvalues --- 0.23495 0.23499 0.23508 0.23519 0.23540 Eigenvalues --- 0.23710 0.24145 0.24213 0.24496 0.24757 Eigenvalues --- 0.24857 0.24881 0.24943 0.24954 0.24959 Eigenvalues --- 0.24977 0.24979 0.24987 0.24991 0.24993 Eigenvalues --- 0.24995 0.24996 0.24998 0.24999 0.24999 Eigenvalues --- 0.25027 0.25072 0.25093 0.25146 0.25335 Eigenvalues --- 0.25425 0.25512 0.25829 0.26730 0.27921 Eigenvalues --- 0.27978 0.28845 0.29682 0.30220 0.30528 Eigenvalues --- 0.30584 0.30618 0.30634 0.30750 0.30759 Eigenvalues --- 0.30854 0.30913 0.30929 0.30935 0.30941 Eigenvalues --- 0.30943 0.30964 0.30985 0.31016 0.31067 Eigenvalues --- 0.31088 0.31128 0.31205 0.31355 0.31425 Eigenvalues --- 0.31860 0.32141 0.32520 0.33023 0.33281 Eigenvalues --- 0.33301 0.33308 0.33321 0.33335 0.33341 Eigenvalues --- 0.33359 0.33371 0.33402 0.33435 0.33485 Eigenvalues --- 0.33504 0.33511 0.33523 0.33533 0.33574 Eigenvalues --- 0.33579 0.33583 0.33590 0.33610 0.33620 Eigenvalues --- 0.33625 0.33636 0.33645 0.33652 0.33653 Eigenvalues --- 0.33655 0.33659 0.33671 0.33678 0.33686 Eigenvalues --- 0.33694 0.33705 0.33707 0.33712 0.33716 Eigenvalues --- 0.33724 0.33732 0.33736 0.33740 0.33744 Eigenvalues --- 0.33745 0.33753 0.33757 0.33761 0.33769 Eigenvalues --- 0.33774 0.33779 0.33782 0.33793 0.33805 Eigenvalues --- 0.33814 0.33819 0.33839 0.33856 0.33896 Eigenvalues --- 0.33917 0.33931 0.33943 0.33975 0.33990 Eigenvalues --- 0.34036 0.34072 0.34133 0.34216 0.34292 Eigenvalues --- 0.34355 0.34371 0.34409 0.34446 0.34454 Eigenvalues --- 0.34463 0.34468 0.34472 0.34473 0.34476 Eigenvalues --- 0.34479 0.34500 0.34524 0.34532 0.34540 Eigenvalues --- 0.34543 0.34587 0.34667 0.34781 0.34934 Eigenvalues --- 0.36128 0.36385 0.37518 0.37996 0.38382 Eigenvalues --- 0.38781 0.39128 0.39186 0.39448 0.39571 Eigenvalues --- 0.39835 0.40101 0.40386 0.40422 0.40658 Eigenvalues --- 0.41156 0.41543 0.42288 0.42363 0.42431 Eigenvalues --- 0.42481 0.42554 0.42751 0.43041 0.43360 Eigenvalues --- 0.43647 0.44067 0.44138 0.44196 0.44226 Eigenvalues --- 0.44315 0.44491 0.44574 0.44604 0.44639 Eigenvalues --- 0.44661 0.44672 0.44689 0.44734 0.45046 Eigenvalues --- 0.45153 0.45161 0.45268 0.45326 0.45329 Eigenvalues --- 0.45398 0.45480 0.45506 0.46255 0.47330 Eigenvalues --- 0.49034 0.55037 0.56255 0.66391 0.77167 Eigenvalues --- 0.82172 0.85499 0.91301 1.02532 1.07895 Eigenvalues --- 1.12052 1.23811 Eigenvalue 1 is 7.62D-05 Eigenvector: D111 D112 D113 D114 D115 1 0.26875 0.26781 0.26012 0.25415 0.25320 D116 D403 D406 D404 D405 1 0.24551 -0.24499 -0.24108 -0.23991 -0.23683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.52797103D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.90D-08 SmlDif= 1.00D-05 RMS Error= 0.1426302036D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.21359 0.39440 -0.78905 -0.20166 0.38271 Iteration 1 RMS(Cart)= 0.00087244 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 8.24D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60398 0.00000 -0.00001 0.00005 0.00004 4.60402 R2 3.52475 -0.00001 0.00002 -0.00001 0.00001 3.52476 R3 3.53224 -0.00001 0.00004 -0.00001 0.00003 3.53226 R4 4.31921 0.00000 -0.00001 -0.00004 -0.00004 4.31916 R5 4.30641 0.00000 -0.00007 0.00001 -0.00006 4.30635 R6 3.52248 -0.00002 -0.00001 -0.00004 -0.00006 3.52243 R7 3.51691 0.00000 0.00003 0.00001 0.00004 3.51695 R8 4.73990 -0.00002 0.00016 0.00002 0.00019 4.74009 R9 2.68546 -0.00001 -0.00003 -0.00001 -0.00004 2.68542 R10 2.67803 0.00000 0.00000 0.00000 0.00000 2.67803 R11 2.65065 0.00000 -0.00001 0.00001 0.00000 2.65064 R12 2.85703 0.00001 -0.00002 0.00001 -0.00001 2.85701 R13 2.06040 0.00000 0.00001 0.00000 0.00001 2.06041 R14 2.63570 0.00000 -0.00001 0.00000 -0.00001 2.63569 R15 2.64065 0.00000 0.00001 0.00000 0.00002 2.64066 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64236 -0.00001 0.00000 0.00000 0.00000 2.64235 R19 2.83984 0.00000 0.00000 0.00000 0.00000 2.83984 R20 2.07280 0.00000 0.00002 0.00000 0.00002 2.07282 R21 2.06920 0.00000 0.00000 0.00001 0.00000 2.06921 R22 2.06607 0.00001 -0.00002 0.00001 -0.00001 2.06606 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08005 R24 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R25 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 R26 2.06384 0.00000 -0.00001 0.00000 -0.00001 2.06383 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07524 0.00001 0.00000 0.00001 0.00002 2.07525 R29 2.66568 0.00000 0.00001 0.00001 0.00002 2.66570 R30 2.69318 0.00002 -0.00003 0.00001 -0.00002 2.69316 R31 2.65303 -0.00001 0.00000 0.00000 0.00000 2.65303 R32 2.84940 0.00000 -0.00002 0.00000 -0.00003 2.84937 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63204 -0.00001 0.00002 -0.00001 0.00001 2.63205 R35 2.64732 0.00000 -0.00002 0.00000 -0.00002 2.64730 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06120 0.00000 0.00001 0.00000 0.00000 2.06120 R38 2.63993 -0.00001 0.00001 0.00000 0.00001 2.63994 R39 2.86073 0.00000 -0.00001 0.00001 0.00000 2.86073 R40 2.06082 0.00000 0.00000 0.00001 0.00000 2.06082 R41 2.07222 0.00000 -0.00001 0.00000 -0.00001 2.07221 R42 2.07417 0.00000 0.00001 0.00000 0.00001 2.07418 R43 2.07817 0.00000 -0.00002 -0.00001 -0.00003 2.07814 R44 2.07746 0.00000 0.00001 0.00002 0.00003 2.07749 R45 2.07286 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07396 0.00000 0.00001 0.00000 0.00002 2.07398 R47 2.07199 0.00000 0.00000 0.00001 0.00000 2.07199 R48 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 R49 2.66685 0.00001 -0.00002 0.00001 -0.00001 2.66685 R50 2.69477 0.00000 -0.00001 -0.00001 -0.00002 2.69476 R51 2.65138 -0.00001 0.00000 0.00000 0.00000 2.65139 R52 2.84639 0.00000 0.00000 0.00000 0.00000 2.84639 R53 2.06249 0.00000 0.00000 0.00000 0.00000 2.06250 R54 2.63370 -0.00001 0.00000 -0.00001 0.00000 2.63369 R55 2.64628 0.00000 0.00000 0.00000 0.00001 2.64629 R56 2.85673 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64191 -0.00001 0.00001 -0.00001 0.00000 2.64191 R59 2.86303 -0.00001 0.00000 -0.00001 -0.00001 2.86302 R60 2.07589 0.00000 0.00000 0.00001 0.00000 2.07589 R61 2.07570 0.00000 -0.00001 0.00000 0.00000 2.07570 R62 2.06330 0.00001 0.00000 0.00001 0.00001 2.06331 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07599 0.00000 0.00000 0.00001 0.00001 2.07600 R65 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R66 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R67 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R68 2.07718 0.00000 0.00000 0.00001 0.00000 2.07718 R69 2.69002 -0.00001 -0.00002 -0.00002 -0.00003 2.68998 R70 2.68618 0.00000 0.00000 0.00002 0.00001 2.68619 R71 2.64731 -0.00001 0.00001 0.00000 0.00001 2.64732 R72 2.86287 -0.00001 -0.00001 -0.00001 -0.00002 2.86286 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63976 0.00000 0.00000 -0.00001 -0.00001 2.63974 R75 2.63993 0.00000 0.00001 0.00001 0.00001 2.63994 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00001 0.00000 0.00001 2.06163 R78 2.64687 0.00000 -0.00001 0.00000 -0.00001 2.64686 R79 2.85367 0.00000 -0.00001 0.00001 0.00000 2.85367 R80 2.07599 0.00000 0.00001 0.00000 0.00001 2.07600 R81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07431 R82 2.07515 0.00001 -0.00001 0.00001 0.00000 2.07515 R83 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07479 0.00000 0.00000 0.00001 0.00001 2.07480 R86 2.07296 0.00000 0.00001 0.00000 0.00001 2.07296 R87 2.06933 0.00001 -0.00001 0.00001 0.00000 2.06933 R88 2.06711 0.00000 0.00000 0.00001 0.00000 2.06712 R89 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R90 2.85641 0.00000 0.00000 0.00000 0.00000 2.85641 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07527 0.00000 0.00000 0.00001 0.00000 2.07527 R93 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R94 2.64005 -0.00001 0.00000 0.00000 0.00000 2.64005 R95 2.65265 -0.00001 0.00000 0.00000 -0.00001 2.65264 R96 2.06148 0.00000 0.00001 0.00000 0.00000 2.06149 R97 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R98 2.64305 0.00000 -0.00001 0.00000 0.00000 2.64305 R99 2.68688 -0.00001 -0.00001 -0.00001 -0.00002 2.68686 R100 2.85774 0.00000 -0.00002 0.00000 -0.00001 2.85773 R101 2.69962 0.00000 0.00001 0.00000 0.00001 2.69962 R102 2.86435 0.00000 0.00000 0.00000 0.00000 2.86434 R103 3.50910 0.00000 0.00005 0.00000 0.00004 3.50914 R104 2.07612 0.00000 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2.68593 R123 2.68726 -0.00001 0.00001 0.00002 0.00003 2.68729 R124 2.69376 0.00000 -0.00004 -0.00003 -0.00007 2.69369 R125 2.06150 0.00000 0.00001 0.00000 0.00001 2.06151 R126 2.64322 -0.00001 0.00000 -0.00001 -0.00001 2.64321 R127 2.06943 0.00001 0.00001 0.00001 0.00002 2.06945 R128 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R129 2.07331 0.00000 -0.00001 0.00000 -0.00001 2.07329 R130 2.63644 0.00000 0.00000 0.00000 0.00001 2.63644 R131 2.06127 0.00000 0.00001 0.00000 0.00000 2.06128 R132 2.07285 0.00001 0.00001 0.00000 0.00002 2.07287 R133 2.07250 0.00000 -0.00001 0.00000 0.00000 2.07250 R134 2.06530 0.00000 0.00000 0.00000 0.00001 2.06531 R135 2.64155 0.00000 0.00002 0.00001 0.00002 2.64157 R136 2.85874 0.00000 -0.00001 0.00000 -0.00002 2.85872 R137 2.65165 0.00000 -0.00003 -0.00001 -0.00004 2.65161 R138 2.85860 0.00000 -0.00003 0.00000 -0.00003 2.85858 R139 2.65168 -0.00001 -0.00002 -0.00002 -0.00004 2.65164 R140 2.85171 0.00000 -0.00002 0.00001 -0.00001 2.85170 R141 2.64528 0.00000 0.00001 0.00002 0.00003 2.64531 R142 2.85310 0.00001 -0.00001 0.00001 0.00000 2.85310 R143 2.85632 0.00000 0.00000 0.00000 0.00000 2.85632 R144 2.05936 0.00000 0.00001 0.00000 0.00001 2.05937 R145 2.63624 -0.00001 -0.00001 -0.00002 -0.00003 2.63622 R146 2.07278 0.00000 0.00001 0.00000 0.00002 2.07280 R147 2.06909 0.00000 0.00000 0.00000 0.00001 2.06910 R148 2.07312 0.00000 -0.00001 0.00000 -0.00001 2.07311 R149 2.63515 0.00000 0.00002 0.00000 0.00002 2.63517 R150 2.06048 0.00000 0.00001 0.00000 0.00000 2.06049 R151 2.07017 0.00001 0.00000 0.00001 0.00001 2.07019 R152 2.07329 0.00000 0.00000 0.00001 0.00001 2.07330 R153 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R154 2.06015 0.00000 0.00001 0.00000 0.00001 2.06015 R155 2.63462 0.00000 0.00003 0.00002 0.00004 2.63466 R156 2.06455 0.00000 0.00000 0.00001 0.00000 2.06455 R157 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R158 2.07182 0.00001 -0.00001 0.00000 -0.00001 2.07181 R159 2.63532 0.00000 -0.00001 -0.00002 -0.00003 2.63529 R160 2.06033 0.00000 0.00001 0.00000 0.00000 2.06033 R161 2.06992 0.00000 0.00001 0.00001 0.00002 2.06994 R162 2.07212 0.00000 0.00000 0.00001 0.00000 2.07212 R163 2.07281 0.00000 -0.00001 0.00000 -0.00002 2.07279 R164 2.07734 0.00000 0.00000 0.00001 0.00001 2.07735 R165 2.07912 0.00000 0.00000 0.00000 -0.00001 2.07912 R166 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R167 2.85346 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R171 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 R172 2.08009 0.00000 0.00001 0.00001 0.00001 2.08010 R173 2.07490 0.00000 -0.00002 -0.00001 -0.00003 2.07487 R174 2.07355 0.00000 0.00001 0.00001 0.00002 2.07357 A1 2.39424 0.00000 -0.00008 -0.00005 -0.00013 2.39411 A2 1.65039 0.00000 -0.00007 0.00001 -0.00006 1.65033 A3 1.56630 0.00000 0.00008 0.00005 0.00013 1.56643 A4 1.79979 0.00000 -0.00002 -0.00003 -0.00005 1.79973 A5 1.77367 0.00000 0.00006 0.00001 0.00007 1.77375 A6 2.40805 0.00000 0.00001 0.00001 0.00001 2.40806 A7 2.47144 -0.00001 0.00004 0.00003 0.00007 2.47151 A8 1.69503 -0.00002 -0.00008 -0.00006 -0.00014 1.69489 A9 1.83921 0.00003 0.00002 0.00003 0.00004 1.83926 A10 2.00972 -0.00001 -0.00002 -0.00004 -0.00006 2.00965 A11 1.42305 0.00001 -0.00001 -0.00001 -0.00002 1.42303 A12 2.12554 -0.00001 0.00000 -0.00003 -0.00003 2.12551 A13 2.08049 0.00000 0.00000 -0.00002 -0.00001 2.08047 A14 2.11939 0.00000 0.00001 0.00001 0.00002 2.11941 A15 2.08171 0.00000 -0.00001 0.00001 0.00000 2.08170 A16 2.07243 0.00000 0.00003 0.00001 0.00003 2.07246 A17 2.17051 0.00000 -0.00003 -0.00003 -0.00006 2.17045 A18 2.04017 0.00000 0.00000 0.00003 0.00002 2.04019 A19 2.06238 0.00000 0.00000 0.00000 0.00001 2.06239 A20 2.14123 0.00000 -0.00001 -0.00001 -0.00002 2.14121 A21 2.07947 0.00000 0.00001 0.00001 0.00002 2.07949 A22 2.05348 0.00000 -0.00001 0.00000 -0.00001 2.05347 A23 2.11581 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D353 0.19899 0.00000 -0.00030 0.00003 -0.00027 0.19871 D354 2.29223 0.00000 -0.00029 0.00002 -0.00027 2.29196 D355 -3.13073 0.00000 0.00003 -0.00002 0.00002 -3.13072 D356 0.03382 0.00000 0.00005 0.00002 0.00007 0.03389 D357 0.04475 0.00000 0.00008 0.00001 0.00009 0.04484 D358 -3.07388 0.00000 0.00010 0.00004 0.00014 -3.07374 D359 1.00141 0.00000 0.00020 0.00009 0.00029 1.00171 D360 3.09720 0.00000 0.00021 0.00009 0.00030 3.09750 D361 -1.09077 0.00000 0.00018 0.00009 0.00027 -1.09050 D362 -2.17603 0.00000 0.00015 0.00006 0.00021 -2.17582 D363 -0.08025 0.00000 0.00015 0.00007 0.00022 -0.08003 D364 2.01498 0.00000 0.00012 0.00007 0.00019 2.01516 D365 0.03277 0.00000 0.00003 0.00000 0.00003 0.03280 D366 -3.14112 0.00000 0.00007 0.00002 0.00008 -3.14103 D367 -3.06213 0.00000 -0.00002 -0.00001 -0.00003 -3.06217 D368 0.04716 0.00000 0.00002 0.00000 0.00002 0.04718 D369 1.21805 0.00000 0.00020 0.00003 0.00023 1.21828 D370 -2.96071 0.00000 0.00019 0.00004 0.00023 -2.96048 D371 -0.88923 0.00000 0.00018 0.00004 0.00022 -0.88901 D372 -1.97241 0.00000 0.00025 0.00005 0.00030 -1.97211 D373 0.13202 0.00000 0.00024 0.00006 0.00030 0.13231 D374 2.20350 0.00000 0.00023 0.00005 0.00029 2.20379 D375 -0.92201 0.00000 -0.00039 -0.00045 -0.00084 -0.92285 D376 1.15583 0.00000 -0.00039 -0.00046 -0.00084 1.15499 D377 -3.02859 0.00000 -0.00037 -0.00044 -0.00081 -3.02939 D378 2.22530 0.00000 -0.00040 -0.00048 -0.00088 2.22442 D379 -1.98005 0.00000 -0.00040 -0.00048 -0.00089 -1.98093 D380 0.11872 0.00000 -0.00038 -0.00047 -0.00085 0.11787 D381 -0.02879 0.00000 -0.00001 0.00000 -0.00001 -0.02880 D382 3.07708 0.00000 0.00000 -0.00003 -0.00004 3.07705 D383 -3.13360 0.00000 0.00003 -0.00001 0.00002 -3.13358 D384 -0.02772 0.00000 0.00003 -0.00004 -0.00001 -0.02773 D385 -0.00504 0.00000 -0.00002 0.00000 -0.00003 -0.00507 D386 -3.11078 0.00000 -0.00003 0.00003 0.00000 -3.11078 D387 -3.12287 0.00000 -0.00001 -0.00002 -0.00004 -3.12291 D388 0.05458 0.00000 -0.00002 0.00001 -0.00001 0.05457 D389 -0.00750 0.00000 0.00000 0.00002 0.00002 -0.00749 D390 -3.12543 0.00000 0.00001 0.00005 0.00006 -3.12537 D391 -3.12595 0.00000 0.00001 0.00006 0.00007 -3.12588 D392 0.03931 0.00000 0.00003 0.00008 0.00011 0.03942 D393 -0.02635 0.00000 -0.00004 -0.00003 -0.00007 -0.02642 D394 3.09164 0.00000 -0.00005 -0.00006 -0.00011 3.09153 D395 -3.13533 0.00000 -0.00007 -0.00005 -0.00012 -3.13545 D396 -0.01734 0.00000 -0.00009 -0.00008 -0.00016 -0.01750 D397 -1.44971 0.00000 -0.00035 -0.00038 -0.00073 -1.45044 D398 0.62984 0.00000 -0.00033 -0.00037 -0.00071 0.62913 D399 2.74792 0.00000 -0.00036 -0.00037 -0.00073 2.74719 D400 1.65483 0.00000 -0.00035 -0.00041 -0.00076 1.65407 D401 -2.54881 0.00000 -0.00033 -0.00040 -0.00073 -2.54955 D402 -0.43073 0.00000 -0.00035 -0.00040 -0.00076 -0.43149 D403 1.70564 0.00000 -0.00207 -0.00237 -0.00444 1.70120 D404 -2.49746 0.00000 -0.00202 -0.00232 -0.00434 -2.50181 D405 -0.38333 0.00000 -0.00201 -0.00230 -0.00430 -0.38763 D406 -1.41138 0.00000 -0.00205 -0.00234 -0.00440 -1.41578 D407 0.66870 0.00000 -0.00201 -0.00229 -0.00430 0.66440 D408 2.78283 0.00000 -0.00199 -0.00227 -0.00426 2.77857 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008237 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-8.620790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 11:47:48 2016, MaxMem= 2147483648 cpu: 77.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.32D-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 15 0 -0.512996 0.137958 1.698991 2 15 0 3.397208 0.736600 1.253028 3 14 0 1.677866 -0.752491 1.113342 4 6 0 -1.195109 1.686757 2.483209 5 6 0 -2.513587 1.672726 3.013154 6 6 0 -3.043311 2.861867 3.535450 7 1 0 -4.060079 2.843284 3.928690 8 6 0 -2.329745 4.060122 3.553626 9 6 0 -1.033771 4.051244 3.031092 10 1 0 -0.448805 4.971287 3.030783 11 6 0 -0.455798 2.895708 2.496442 12 6 0 -3.409259 0.455039 3.040505 13 1 0 -3.130471 -0.228820 3.851539 14 1 0 -4.450937 0.759771 3.185483 15 1 0 -3.360901 -0.110324 2.105972 16 6 0 -2.948493 5.332406 4.084448 17 1 0 -3.363809 5.936204 3.263157 18 1 0 -3.766108 5.114637 4.783172 19 1 0 -2.202208 5.950640 4.600468 20 6 0 0.942422 2.981939 1.952486 21 1 0 0.989887 2.568614 0.942704 22 1 0 1.294305 4.018755 1.919019 23 1 0 1.640684 2.403249 2.571791 24 6 0 -0.871262 -1.177928 2.977259 25 6 0 -1.696656 -2.299743 2.753347 26 6 0 -1.825053 -3.265543 3.764158 27 1 0 -2.461819 -4.131147 3.576544 28 6 0 -1.168139 -3.155096 4.987358 29 6 0 -0.352682 -2.034611 5.192383 30 1 0 0.178751 -1.926940 6.138798 31 6 0 -0.182757 -1.047785 4.218268 32 6 0 -2.487517 -2.528078 1.490044 33 1 0 -2.129256 -1.926535 0.653939 34 1 0 -2.440382 -3.582782 1.193678 35 1 0 -3.544224 -2.273619 1.642914 36 6 0 -1.312406 -4.210457 6.059698 37 1 0 -0.344058 -4.683753 6.277969 38 1 0 -1.676586 -3.770905 6.999254 39 1 0 -2.014614 -4.994834 5.751681 40 6 0 0.738461 0.111501 4.533070 41 1 0 0.194454 1.064432 4.555182 42 1 0 1.216192 -0.038185 5.508553 43 1 0 1.534773 0.213409 3.780401 44 6 0 3.932574 2.412070 0.636072 45 6 0 3.318225 3.161768 -0.389652 46 6 0 3.777813 4.456443 -0.674536 47 1 0 3.289296 5.019301 -1.471877 48 6 0 4.846738 5.033022 0.009080 49 6 0 5.466815 4.270493 1.006603 50 1 0 6.313425 4.691909 1.550725 51 6 0 5.031089 2.985131 1.342013 52 6 0 2.213699 2.626880 -1.262976 53 1 0 1.360212 3.318283 -1.279059 54 1 0 2.568030 2.513102 -2.296425 55 1 0 1.850907 1.652349 -0.930076 56 6 0 5.314911 6.437283 -0.297763 57 1 0 4.964246 7.145750 0.468248 58 1 0 6.411830 6.494887 -0.315389 59 1 0 4.933711 6.779049 -1.268385 60 6 0 5.764956 2.252045 2.446271 61 1 0 6.238164 1.332940 2.075115 62 1 0 6.542352 2.893766 2.879055 63 1 0 5.072987 1.947419 3.244155 64 6 0 4.755469 -0.431932 0.749718 65 6 0 5.182368 -1.407672 1.694164 66 6 0 6.168231 -2.334045 1.330251 67 1 0 6.479315 -3.079805 2.062984 68 6 0 6.772999 -2.321670 0.071120 69 6 0 6.377906 -1.329207 -0.829169 70 1 0 6.848138 -1.285669 -1.812631 71 6 0 5.385483 -0.389164 -0.523793 72 6 0 4.625989 -1.485281 3.101119 73 1 0 3.587050 -1.842308 3.102179 74 1 0 5.230421 -2.167833 3.712411 75 1 0 4.615452 -0.493167 3.571730 76 6 0 7.804883 -3.357809 -0.311931 77 1 0 8.350262 -3.720145 0.569272 78 1 0 7.328804 -4.230484 -0.785833 79 1 0 8.530923 -2.950493 -1.027769 80 6 0 5.039618 0.629104 -1.583932 81 1 0 5.411739 1.625584 -1.315821 82 1 0 5.479101 0.337601 -2.543621 83 1 0 3.957108 0.709580 -1.719032 84 1 0 -5.153568 6.367064 -3.401257 85 6 0 -5.273883 5.480594 -4.037311 86 6 0 -4.712047 4.247845 -3.366906 87 1 0 -4.757499 5.682115 -4.988562 88 1 0 -6.341167 5.357214 -4.264674 89 6 0 -3.734101 4.342309 -2.377154 90 6 0 -5.142981 2.968671 -3.727148 91 6 0 -3.179124 3.218651 -1.744842 92 1 0 -3.397944 5.331094 -2.061962 93 1 0 -5.914471 2.860967 -4.490754 94 6 0 -4.611780 1.812541 -3.146297 95 6 0 -3.609210 1.920621 -2.134362 96 6 0 -2.170658 3.502282 -0.654231 97 6 0 -5.151369 0.480033 -3.626662 98 15 0 -2.983381 0.280477 -1.528929 99 1 0 -1.139799 3.340479 -0.997944 100 1 0 -2.255880 4.545028 -0.322624 101 1 0 -2.304628 2.863067 0.224299 102 1 0 -5.704038 -0.042119 -2.834496 103 1 0 -5.825029 0.626923 -4.479986 104 1 0 -4.334598 -0.189788 -3.931789 105 14 0 -0.939983 0.515805 -0.514354 106 6 0 -4.395114 -0.464846 -0.584918 107 15 0 0.501054 -1.212271 -1.053573 108 6 0 -4.663943 -1.846570 -0.800352 109 6 0 -5.258857 0.272528 0.267137 110 6 0 1.654302 -0.872912 -2.467104 111 6 0 -0.083030 -2.967802 -1.391149 112 6 0 -5.746749 -2.451075 -0.155635 113 6 0 -3.802216 -2.704533 -1.694595 114 6 0 -6.333450 -0.382317 0.887486 115 6 0 -5.078869 1.741409 0.561186 116 6 0 2.801407 -1.713948 -2.560627 117 6 0 1.458549 0.139375 -3.445442 118 6 0 0.045737 -4.028255 -0.452482 119 6 0 -0.683438 -3.246054 -2.653671 120 1 0 -5.930837 -3.511980 -0.330743 121 6 0 -6.594787 -1.739824 0.699576 122 1 0 -2.796320 -2.830877 -1.280505 123 1 0 -4.240013 -3.703205 -1.814143 124 1 0 -3.676833 -2.249219 -2.684890 125 1 0 -6.981986 0.195490 1.547290 126 1 0 -5.386565 2.364391 -0.287600 127 1 0 -5.673880 2.029848 1.436146 128 1 0 -4.032570 1.979097 0.769090 129 6 0 3.701637 -1.529916 -3.614066 130 6 0 3.121860 -2.811652 -1.570261 131 6 0 2.419066 0.297935 -4.455967 132 6 0 0.258247 1.057797 -3.508843 133 6 0 -0.447809 -5.299741 -0.782138 134 6 0 0.728258 -3.903773 0.887634 135 6 0 -1.121627 -4.544599 -2.938823 136 6 0 -0.942016 -2.198286 -3.709516 137 6 0 -7.746584 -2.426501 1.397054 138 1 0 4.573717 -2.181189 -3.668081 139 6 0 3.542580 -0.520940 -4.564207 140 1 0 2.402564 -3.636960 -1.638211 141 1 0 4.128153 -3.202291 -1.753621 142 1 0 3.106851 -2.439507 -0.538377 143 1 0 2.263282 1.082484 -5.196982 144 1 0 0.279859 1.814194 -2.716691 145 1 0 0.237044 1.580974 -4.472980 146 1 0 -0.686218 0.515714 -3.403926 147 1 0 -0.349210 -6.097473 -0.045657 148 6 0 -1.030484 -5.586102 -2.015950 149 1 0 0.292056 -3.123247 1.515406 150 1 0 0.654052 -4.848619 1.439740 151 1 0 1.790172 -3.657054 0.771624 152 1 0 -1.577169 -4.733096 -3.911276 153 1 0 -0.014307 -1.831052 -4.161536 154 1 0 -1.571468 -2.613690 -4.505498 155 1 0 -1.474843 -1.344171 -3.273950 156 1 0 -8.380839 -2.963660 0.677599 157 1 0 -7.382662 -3.168050 2.123797 158 1 0 -8.372376 -1.703856 1.935414 159 6 0 4.577020 -0.297331 -5.641234 160 6 0 -1.571050 -6.960825 -2.332087 161 1 0 5.404321 0.320764 -5.258922 162 1 0 5.008264 -1.247771 -5.981727 163 1 0 4.147135 0.222949 -6.506451 164 1 0 -2.658869 -6.999164 -2.168337 165 1 0 -1.389316 -7.226512 -3.381817 166 1 0 -1.111009 -7.725135 -1.693160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304727 0.0219839 0.0205945 Leave Link 202 at Thu May 12 11:48:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5039178312 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= 166 NActive= 166 NUniq= 166 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= -0.4561677472 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0477500841 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 11:48:19 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2850561617 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1856 1866 1873 1888 1893 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 12:04:41 2016, MaxMem= 2147483648 cpu: 7716.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 12:04:57 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 -0.000041 -0.000029 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 May 12 12:05:33 2016, MaxMem= 2147483648 cpu: 205.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801393006 DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801393006 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.06D-04 OVMax= 5.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 E= -4739.89802281863 Delta-E= -0.000008888568 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802281863 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.100D+01 Coeff: -0.418D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.19D-05 DE=-8.89D-06 OVMax= 7.52D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 9.93D-01 E= -4739.89802277650 Delta-E= 0.000000042131 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802281863 IErMin= 2 ErrMin= 1.45D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.700D+00 0.304D+00 Coeff: -0.409D-02 0.700D+00 0.304D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.19D-05 DE= 4.21D-08 OVMax= 7.90D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 9.97D-01 2.31D-01 E= -4739.89802282379 Delta-E= -0.000000047286 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802282379 IErMin= 4 ErrMin= 8.06D-07 ErrMax= 8.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.353D+00 0.239D+00 0.410D+00 Coeff: -0.225D-02 0.353D+00 0.239D+00 0.410D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=7.68D-06 DE=-4.73D-08 OVMax= 2.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 9.97D-01 3.52D-01 3.83D-01 E= -4739.89802282964 Delta-E= -0.000000005850 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802282964 IErMin= 5 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-10 BMatP= 5.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-03 0.137D+00 0.125D+00 0.308D+00 0.431D+00 Coeff: -0.919D-03 0.137D+00 0.125D+00 0.308D+00 0.431D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.72D-06 DE=-5.85D-09 OVMax= 7.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 9.97D-01 3.33D-01 4.77D-01 5.11D-01 E= -4739.89802283070 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802283070 IErMin= 6 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 9.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.299D-01 0.456D-01 0.151D+00 0.337D+00 0.437D+00 Coeff: -0.230D-03 0.299D-01 0.456D-01 0.151D+00 0.337D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.28D-09 MaxDP=2.05D-06 DE=-1.06D-09 OVMax= 3.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-09 CP: 1.00D+00 9.97D-01 3.46D-01 4.85D-01 5.80D-01 CP: 3.97D-01 E= -4739.89802283072 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802283072 IErMin= 7 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04 0.324D-02 0.170D-01 0.713D-01 0.192D+00 0.330D+00 Coeff-Com: 0.386D+00 Coeff: -0.468D-04 0.324D-02 0.170D-01 0.713D-01 0.192D+00 0.330D+00 Coeff: 0.386D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=7.64D-07 DE=-2.18D-11 OVMax= 1.66D-06 SCF Done: E(RB97D) = -4739.89802283 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0031 KE= 4.725050337539D+03 PE=-4.486288254266D+04 EE= 1.852688643221D+04 Leave Link 502 at Thu May 12 12:15:34 2016, MaxMem= 2147483648 cpu: 4627.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 12:15:49 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 12:15:59 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 12:18:58 2016, MaxMem= 2147483648 cpu: 1335.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57354860D-01-4.23178277D-01-1.04632020D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002512 -0.000008050 -0.000012835 2 15 0.000002360 0.000010277 -0.000003970 3 14 -0.000013599 -0.000016896 -0.000014228 4 6 0.000011294 0.000001324 -0.000006463 5 6 -0.000001466 0.000003385 -0.000005042 6 6 -0.000005094 0.000004968 0.000001441 7 1 0.000004935 0.000001448 -0.000001959 8 6 0.000007304 -0.000002243 -0.000006922 9 6 -0.000000492 -0.000004676 0.000006769 10 1 0.000000696 0.000000416 0.000000852 11 6 -0.000005022 0.000010622 -0.000003657 12 6 -0.000002587 0.000001439 0.000015752 13 1 -0.000002590 0.000003466 -0.000003413 14 1 -0.000002804 0.000002442 0.000002117 15 1 0.000000460 -0.000000809 -0.000007088 16 6 0.000005037 0.000001698 -0.000002950 17 1 0.000000597 0.000002596 -0.000001157 18 1 0.000000290 0.000001606 0.000001026 19 1 0.000003636 0.000002173 -0.000000471 20 6 -0.000008963 0.000002547 0.000004172 21 1 0.000001317 0.000001342 -0.000002658 22 1 0.000002717 -0.000000720 -0.000001929 23 1 0.000007039 -0.000004023 0.000000764 24 6 -0.000006892 0.000011154 -0.000033112 25 6 0.000006663 -0.000008137 0.000014991 26 6 -0.000000635 0.000005466 0.000010798 27 1 -0.000002998 0.000002548 0.000000524 28 6 -0.000006504 -0.000002360 -0.000011603 29 6 0.000006001 0.000006478 -0.000002211 30 1 -0.000002043 -0.000000704 -0.000002160 31 6 0.000001179 -0.000008911 0.000018014 32 6 -0.000002575 0.000006164 0.000001092 33 1 -0.000000470 0.000003773 -0.000003862 34 1 0.000003624 -0.000001043 -0.000002598 35 1 -0.000000837 -0.000001572 0.000000074 36 6 -0.000002489 0.000001865 -0.000000286 37 1 -0.000000031 0.000001560 0.000001182 38 1 -0.000003470 0.000001389 0.000002305 39 1 -0.000002593 -0.000000173 -0.000000265 40 6 -0.000001138 0.000004155 0.000004487 41 1 0.000005305 -0.000004699 0.000002840 42 1 0.000001720 -0.000000040 0.000003681 43 1 0.000002355 -0.000003070 0.000001834 44 6 0.000002137 -0.000033485 0.000004442 45 6 0.000010889 0.000010757 -0.000007385 46 6 0.000000264 -0.000001204 -0.000001169 47 1 0.000002756 -0.000001744 0.000000778 48 6 -0.000004580 -0.000009338 -0.000000435 49 6 -0.000001633 -0.000006993 0.000004550 50 1 0.000001609 -0.000002485 -0.000002024 51 6 0.000012413 0.000015667 -0.000003704 52 6 -0.000003256 -0.000002333 0.000004168 53 1 -0.000001726 0.000001304 0.000000413 54 1 0.000002409 0.000002990 -0.000001469 55 1 -0.000000221 -0.000005221 -0.000000487 56 6 0.000003078 -0.000003215 0.000000906 57 1 0.000001776 -0.000000182 -0.000000120 58 1 0.000004191 -0.000002467 0.000000118 59 1 0.000001999 -0.000001422 -0.000002384 60 6 0.000001273 -0.000001876 -0.000005218 61 1 -0.000000937 -0.000002807 0.000000660 62 1 0.000003473 -0.000001390 0.000000137 63 1 -0.000001675 -0.000000420 0.000002333 64 6 -0.000002165 0.000003000 0.000001355 65 6 0.000006571 -0.000015245 -0.000001790 66 6 0.000000462 0.000003652 0.000000377 67 1 -0.000001521 -0.000002316 -0.000000457 68 6 -0.000006320 0.000001332 0.000000424 69 6 0.000001858 -0.000008389 -0.000001377 70 1 -0.000001261 -0.000002752 0.000002370 71 6 0.000004082 0.000000742 0.000004309 72 6 -0.000004087 -0.000007646 -0.000005380 73 1 -0.000000693 0.000002513 -0.000000273 74 1 0.000000157 -0.000002391 0.000001965 75 1 0.000002874 0.000004096 0.000002138 76 6 -0.000003673 -0.000002264 0.000003387 77 1 -0.000000966 -0.000004037 0.000001717 78 1 -0.000002067 -0.000003923 -0.000000604 79 1 0.000000557 -0.000002761 -0.000001759 80 6 -0.000009722 -0.000007774 0.000000419 81 1 -0.000000684 0.000001381 0.000004233 82 1 0.000003805 -0.000001711 -0.000001826 83 1 0.000000816 -0.000003411 0.000000872 84 1 0.000002812 0.000003287 0.000000557 85 6 0.000002486 0.000000901 -0.000000490 86 6 -0.000000475 -0.000007997 0.000000289 87 1 0.000002994 0.000001971 -0.000001479 88 1 0.000000348 0.000001495 -0.000001440 89 6 0.000003608 0.000002279 0.000004089 90 6 -0.000000964 0.000007719 0.000000402 91 6 -0.000006070 0.000008363 -0.000004833 92 1 0.000002450 -0.000001040 -0.000002130 93 1 0.000002828 0.000002078 0.000000407 94 6 -0.000000570 0.000002024 0.000007188 95 6 0.000000236 -0.000012054 -0.000006237 96 6 0.000005932 0.000003147 -0.000004858 97 6 0.000006673 0.000005060 -0.000010755 98 15 0.000018776 0.000021879 0.000018810 99 1 0.000003702 -0.000002869 0.000001182 100 1 0.000001696 0.000001227 0.000000516 101 1 -0.000002730 0.000001712 0.000002169 102 1 -0.000001590 0.000003403 0.000006430 103 1 0.000001105 0.000001994 -0.000002950 104 1 -0.000004414 -0.000001387 0.000000024 105 14 -0.000013767 -0.000005336 0.000004013 106 6 0.000003727 -0.000003062 -0.000014816 107 15 0.000014426 0.000002741 0.000000239 108 6 -0.000008444 0.000005092 0.000016144 109 6 -0.000002494 -0.000006768 0.000004980 110 6 -0.000003109 -0.000009388 0.000012853 111 6 0.000006118 0.000020487 0.000017628 112 6 -0.000008656 0.000002740 -0.000002132 113 6 -0.000005223 -0.000003250 -0.000004091 114 6 0.000003704 0.000005601 0.000004998 115 6 0.000004837 0.000009945 -0.000007625 116 6 0.000005460 0.000002073 -0.000008110 117 6 0.000002645 -0.000001339 0.000005249 118 6 -0.000012893 -0.000015239 -0.000002698 119 6 0.000002909 -0.000000904 -0.000000668 120 1 -0.000000921 0.000003566 -0.000000364 121 6 0.000005072 -0.000000074 -0.000005675 122 1 0.000001811 0.000000822 -0.000000326 123 1 -0.000002218 0.000000787 0.000000119 124 1 -0.000000546 0.000001226 -0.000000609 125 1 0.000000139 0.000001268 -0.000003342 126 1 -0.000001157 0.000003724 0.000000203 127 1 -0.000000255 0.000003159 0.000001469 128 1 -0.000000380 -0.000001711 0.000000953 129 6 0.000003711 0.000004968 -0.000002273 130 6 -0.000001154 -0.000009229 0.000000201 131 6 0.000003206 -0.000002727 -0.000006711 132 6 0.000000381 0.000006586 0.000000856 133 6 -0.000002727 0.000002284 -0.000002420 134 6 -0.000002753 0.000000437 0.000005005 135 6 -0.000000326 -0.000008128 -0.000003648 136 6 -0.000002925 0.000000035 0.000000379 137 6 -0.000001252 0.000002799 -0.000003277 138 1 -0.000003981 -0.000002585 0.000000483 139 6 -0.000001807 0.000001065 0.000005095 140 1 -0.000003420 -0.000000446 0.000001584 141 1 -0.000001271 0.000000117 0.000002867 142 1 -0.000003903 0.000001806 0.000003074 143 1 0.000002112 -0.000004574 0.000000843 144 1 -0.000000047 -0.000001029 0.000004072 145 1 -0.000002529 -0.000003042 -0.000001783 146 1 -0.000005791 -0.000001547 -0.000001256 147 1 -0.000001873 0.000000510 -0.000001780 148 6 0.000000492 0.000007385 0.000000164 149 1 -0.000004331 0.000005892 -0.000001960 150 1 -0.000002109 -0.000001433 0.000000557 151 1 0.000005380 0.000001502 0.000000839 152 1 -0.000001131 0.000000917 0.000003587 153 1 -0.000001522 -0.000002229 -0.000000957 154 1 -0.000005086 0.000000518 -0.000001594 155 1 0.000001818 0.000006817 -0.000003514 156 1 0.000000478 0.000001183 -0.000000107 157 1 -0.000000821 0.000003743 0.000004447 158 1 -0.000002648 0.000005190 0.000000445 159 6 -0.000003360 -0.000002099 0.000001291 160 6 -0.000002575 0.000001443 0.000000343 161 1 0.000000972 -0.000003582 0.000001797 162 1 0.000001176 -0.000004713 -0.000002017 163 1 0.000000206 -0.000000603 -0.000001375 164 1 -0.000003685 -0.000000621 0.000003940 165 1 -0.000004497 0.000001018 -0.000001386 166 1 -0.000001010 -0.000001386 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033485 RMS 0.000005424 Leave Link 716 at Thu May 12 12:19:12 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000039395 RMS 0.000004464 Search for a local minimum. Step number 45 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44642D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -2.08D-08 DEPred=-8.62D-08 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.63D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 0 ITU= 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00066 0.00225 0.00393 0.00491 Eigenvalues --- 0.00530 0.00541 0.00547 0.00565 0.00573 Eigenvalues --- 0.00577 0.00578 0.00579 0.00583 0.00584 Eigenvalues --- 0.00585 0.00591 0.00595 0.00604 0.00615 Eigenvalues --- 0.00617 0.00621 0.00641 0.00676 0.00849 Eigenvalues --- 0.00941 0.01086 0.01138 0.01173 0.01182 Eigenvalues --- 0.01204 0.01209 0.01230 0.01248 0.01254 Eigenvalues --- 0.01263 0.01282 0.01287 0.01291 0.01319 Eigenvalues --- 0.01348 0.01365 0.01382 0.01405 0.01414 Eigenvalues --- 0.01435 0.01442 0.01451 0.01461 0.01464 Eigenvalues --- 0.01474 0.01475 0.01480 0.01502 0.01521 Eigenvalues --- 0.01609 0.01624 0.01666 0.01734 0.01756 Eigenvalues --- 0.01762 0.01786 0.01870 0.01894 0.01902 Eigenvalues --- 0.01906 0.01917 0.01934 0.01956 0.01969 Eigenvalues --- 0.02000 0.02020 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02032 0.02034 0.02034 0.02035 Eigenvalues --- 0.02037 0.02038 0.02040 0.02047 0.02048 Eigenvalues --- 0.02050 0.02052 0.02057 0.02058 0.02061 Eigenvalues --- 0.02063 0.02065 0.02072 0.02074 0.02079 Eigenvalues --- 0.02126 0.02227 0.02606 0.03121 0.03267 Eigenvalues --- 0.03475 0.03670 0.04028 0.04219 0.04539 Eigenvalues --- 0.05151 0.05597 0.06137 0.06491 0.06634 Eigenvalues --- 0.06904 0.06937 0.06972 0.06994 0.07000 Eigenvalues --- 0.07034 0.07047 0.07052 0.07054 0.07059 Eigenvalues --- 0.07064 0.07064 0.07065 0.07066 0.07069 Eigenvalues --- 0.07071 0.07077 0.07088 0.07095 0.07106 Eigenvalues --- 0.07110 0.07115 0.07125 0.07131 0.07138 Eigenvalues --- 0.07146 0.07148 0.07148 0.07149 0.07153 Eigenvalues --- 0.07158 0.07158 0.07164 0.07167 0.07178 Eigenvalues --- 0.07183 0.07185 0.07195 0.07201 0.07210 Eigenvalues --- 0.07217 0.07229 0.07258 0.07300 0.07324 Eigenvalues --- 0.07376 0.07480 0.07531 0.07934 0.08401 Eigenvalues --- 0.08690 0.09896 0.10746 0.11039 0.11558 Eigenvalues --- 0.12047 0.12328 0.13379 0.14278 0.15376 Eigenvalues --- 0.15626 0.15735 0.15848 0.15928 0.15957 Eigenvalues --- 0.15975 0.15980 0.15990 0.15990 0.15991 Eigenvalues --- 0.15994 0.15995 0.15996 0.15997 0.15997 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16007 0.16009 Eigenvalues --- 0.16010 0.16013 0.16016 0.16023 0.16025 Eigenvalues --- 0.16036 0.16057 0.16065 0.16111 0.16116 Eigenvalues --- 0.16153 0.16207 0.16233 0.16291 0.16515 Eigenvalues --- 0.16570 0.16845 0.17145 0.17969 0.18421 Eigenvalues --- 0.19380 0.20825 0.21155 0.21215 0.21353 Eigenvalues --- 0.21722 0.21755 0.21959 0.22308 0.23196 Eigenvalues --- 0.23412 0.23434 0.23459 0.23461 0.23470 Eigenvalues --- 0.23472 0.23476 0.23478 0.23489 0.23491 Eigenvalues --- 0.23497 0.23504 0.23506 0.23517 0.23543 Eigenvalues --- 0.23697 0.24111 0.24218 0.24534 0.24804 Eigenvalues --- 0.24863 0.24882 0.24947 0.24953 0.24962 Eigenvalues --- 0.24978 0.24984 0.24987 0.24992 0.24993 Eigenvalues --- 0.24995 0.24997 0.24998 0.24999 0.25015 Eigenvalues --- 0.25037 0.25094 0.25118 0.25180 0.25396 Eigenvalues --- 0.25500 0.25682 0.26237 0.26967 0.27810 Eigenvalues --- 0.28332 0.28685 0.29841 0.30247 0.30531 Eigenvalues --- 0.30591 0.30615 0.30630 0.30736 0.30798 Eigenvalues --- 0.30852 0.30919 0.30931 0.30939 0.30940 Eigenvalues --- 0.30942 0.30969 0.30981 0.31019 0.31062 Eigenvalues --- 0.31089 0.31161 0.31248 0.31408 0.31468 Eigenvalues --- 0.31977 0.32203 0.32556 0.32957 0.33281 Eigenvalues --- 0.33300 0.33313 0.33322 0.33335 0.33342 Eigenvalues --- 0.33363 0.33372 0.33407 0.33436 0.33481 Eigenvalues --- 0.33503 0.33508 0.33523 0.33540 0.33573 Eigenvalues --- 0.33582 0.33584 0.33591 0.33612 0.33620 Eigenvalues --- 0.33624 0.33635 0.33642 0.33651 0.33653 Eigenvalues --- 0.33655 0.33661 0.33665 0.33678 0.33686 Eigenvalues --- 0.33695 0.33706 0.33709 0.33712 0.33717 Eigenvalues --- 0.33724 0.33732 0.33736 0.33741 0.33744 Eigenvalues --- 0.33746 0.33753 0.33758 0.33766 0.33768 Eigenvalues --- 0.33773 0.33776 0.33789 0.33801 0.33805 Eigenvalues --- 0.33815 0.33823 0.33845 0.33864 0.33901 Eigenvalues --- 0.33910 0.33937 0.33967 0.33980 0.33989 Eigenvalues --- 0.34038 0.34089 0.34190 0.34217 0.34312 Eigenvalues --- 0.34366 0.34393 0.34409 0.34447 0.34455 Eigenvalues --- 0.34464 0.34468 0.34472 0.34473 0.34476 Eigenvalues --- 0.34480 0.34499 0.34524 0.34532 0.34540 Eigenvalues --- 0.34543 0.34581 0.34637 0.34736 0.34937 Eigenvalues --- 0.36076 0.36844 0.37563 0.38029 0.38441 Eigenvalues --- 0.38859 0.39176 0.39224 0.39471 0.39588 Eigenvalues --- 0.39869 0.40280 0.40406 0.40499 0.40673 Eigenvalues --- 0.41016 0.41584 0.42306 0.42348 0.42426 Eigenvalues --- 0.42517 0.42616 0.42751 0.43157 0.43464 Eigenvalues --- 0.43694 0.44074 0.44145 0.44199 0.44226 Eigenvalues --- 0.44312 0.44493 0.44533 0.44605 0.44637 Eigenvalues --- 0.44659 0.44675 0.44696 0.44728 0.45012 Eigenvalues --- 0.45150 0.45193 0.45269 0.45326 0.45327 Eigenvalues --- 0.45408 0.45452 0.45530 0.46728 0.47850 Eigenvalues --- 0.48704 0.55257 0.58031 0.65902 0.77524 Eigenvalues --- 0.82556 0.85663 0.91038 1.02555 1.07025 Eigenvalues --- 1.10017 1.23017 Eigenvalue 1 is 6.92D-05 Eigenvector: D111 D112 D113 D114 D115 1 0.26911 0.26815 0.26041 0.25641 0.25546 D403 D116 D406 D404 D405 1 -0.24886 0.24772 -0.24428 -0.24370 -0.24057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.59210386D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.02D-07 SmlDif= 1.00D-05 RMS Error= 0.1120324674D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96463 0.49623 -0.40268 -0.55904 0.50086 Iteration 1 RMS(Cart)= 0.00044549 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.26D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60402 0.00000 0.00002 0.00002 0.00005 4.60406 R2 3.52476 0.00001 0.00003 0.00001 0.00004 3.52480 R3 3.53226 0.00000 0.00001 -0.00001 0.00000 3.53227 R4 4.31916 -0.00001 -0.00003 -0.00006 -0.00008 4.31908 R5 4.30635 0.00000 0.00001 0.00002 0.00003 4.30638 R6 3.52243 -0.00001 -0.00003 -0.00002 -0.00005 3.52237 R7 3.51695 0.00000 0.00001 0.00002 0.00003 3.51698 R8 4.74009 -0.00002 0.00007 -0.00007 0.00000 4.74009 R9 2.68542 0.00001 0.00000 0.00000 0.00000 2.68542 R10 2.67803 0.00000 0.00000 0.00000 0.00000 2.67803 R11 2.65064 0.00000 -0.00001 0.00001 0.00000 2.65065 R12 2.85701 0.00000 -0.00001 0.00001 0.00000 2.85701 R13 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R14 2.63569 0.00000 0.00000 0.00000 -0.00001 2.63569 R15 2.64066 -0.00001 -0.00001 0.00000 0.00000 2.64066 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64235 -0.00001 0.00000 0.00000 -0.00001 2.64235 R19 2.83984 0.00000 -0.00001 0.00000 -0.00001 2.83983 R20 2.07282 0.00000 0.00001 0.00000 0.00000 2.07282 R21 2.06921 0.00000 0.00000 0.00001 0.00001 2.06921 R22 2.06606 0.00001 -0.00001 0.00001 0.00000 2.06606 R23 2.08005 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07365 0.00000 0.00000 0.00000 0.00000 2.07366 R25 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 R26 2.06383 0.00000 -0.00001 0.00000 0.00000 2.06383 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07525 0.00001 0.00001 0.00001 0.00002 2.07527 R29 2.66570 0.00000 0.00002 -0.00001 0.00001 2.66572 R30 2.69316 0.00003 0.00000 0.00002 0.00003 2.69319 R31 2.65303 0.00000 -0.00001 0.00000 -0.00001 2.65302 R32 2.84937 0.00000 -0.00001 0.00000 -0.00001 2.84936 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63205 -0.00001 0.00000 -0.00001 -0.00001 2.63205 R35 2.64730 0.00000 -0.00001 0.00000 -0.00001 2.64729 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R38 2.63994 0.00000 0.00000 0.00000 0.00000 2.63994 R39 2.86073 0.00000 -0.00001 0.00001 0.00000 2.86073 R40 2.06082 0.00000 0.00000 0.00001 0.00001 2.06083 R41 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R42 2.07418 0.00000 0.00000 0.00000 0.00000 2.07419 R43 2.07814 0.00000 0.00000 -0.00001 -0.00001 2.07813 R44 2.07749 0.00000 0.00000 0.00002 0.00002 2.07751 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07398 -0.00001 0.00000 0.00000 0.00000 2.07398 R47 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R48 2.07956 0.00000 0.00000 0.00000 0.00000 2.07957 R49 2.66685 0.00001 0.00000 0.00001 0.00001 2.66686 R50 2.69476 0.00001 0.00000 0.00001 0.00001 2.69476 R51 2.65139 -0.00001 -0.00001 0.00000 0.00000 2.65139 R52 2.84639 0.00000 0.00000 0.00001 0.00001 2.84640 R53 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R54 2.63369 -0.00001 0.00000 0.00000 -0.00001 2.63369 R55 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R56 2.85673 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64191 -0.00001 0.00000 -0.00001 -0.00001 2.64190 R59 2.86302 0.00000 -0.00001 0.00000 -0.00001 2.86301 R60 2.07589 0.00000 0.00000 0.00001 0.00001 2.07590 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06331 0.00000 0.00001 0.00000 0.00001 2.06332 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07600 0.00000 0.00000 0.00001 0.00000 2.07600 R65 2.07373 0.00000 0.00000 0.00000 0.00000 2.07374 R66 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R67 2.07307 0.00000 0.00000 0.00000 0.00001 2.07307 R68 2.07718 0.00000 0.00000 0.00001 0.00001 2.07719 R69 2.68998 0.00000 0.00000 -0.00001 -0.00001 2.68998 R70 2.68619 -0.00001 -0.00002 0.00000 -0.00001 2.68618 R71 2.64732 -0.00001 0.00000 0.00000 0.00000 2.64732 R72 2.86286 0.00000 -0.00001 -0.00001 -0.00002 2.86284 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R75 2.63994 0.00000 0.00000 0.00001 0.00000 2.63994 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R78 2.64686 0.00000 0.00000 0.00000 0.00000 2.64685 R79 2.85367 0.00000 0.00000 0.00000 -0.00001 2.85366 R80 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 R81 2.07431 0.00000 0.00000 0.00000 0.00001 2.07431 R82 2.07515 0.00001 0.00000 0.00001 0.00001 2.07517 R83 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07480 0.00000 0.00000 0.00001 0.00001 2.07481 R86 2.07296 0.00000 0.00001 0.00001 0.00001 2.07297 R87 2.06933 0.00000 0.00000 0.00000 0.00000 2.06934 R88 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R89 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R90 2.85641 0.00000 0.00000 0.00000 0.00000 2.85641 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R93 2.63541 0.00000 0.00000 0.00000 0.00000 2.63541 R94 2.64005 -0.00001 -0.00001 0.00000 -0.00001 2.64004 R95 2.65264 0.00000 -0.00001 0.00000 -0.00002 2.65263 R96 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 R97 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R98 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R99 2.68686 0.00000 -0.00001 0.00001 0.00000 2.68686 R100 2.85773 0.00000 -0.00001 0.00000 -0.00001 2.85772 R101 2.69962 0.00000 0.00000 0.00001 0.00001 2.69963 R102 2.86434 0.00000 0.00000 0.00000 0.00000 2.86434 R103 3.50914 0.00000 0.00001 0.00001 0.00002 3.50915 R104 2.07611 0.00000 0.00000 0.00000 0.00000 2.07611 R105 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R106 2.06868 0.00000 0.00001 0.00001 0.00002 2.06870 R107 2.07493 0.00000 0.00000 0.00001 0.00000 2.07493 R108 2.07316 0.00000 0.00000 0.00000 0.00001 2.07316 R109 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R110 4.33412 -0.00001 -0.00004 -0.00007 -0.00010 4.33401 R111 3.50474 0.00000 -0.00001 0.00000 -0.00002 3.50473 R112 4.37242 0.00000 0.00017 0.00006 0.00023 4.37265 R113 2.69101 0.00001 -0.00001 0.00000 -0.00001 2.69101 R114 2.68299 0.00000 0.00001 0.00000 0.00001 2.68300 R115 3.50656 -0.00002 -0.00001 -0.00004 -0.00004 3.50652 R116 3.55399 -0.00002 0.00001 -0.00004 -0.00003 3.55396 R117 2.64126 0.00000 0.00000 0.00000 0.00000 2.64127 R118 2.85239 0.00001 -0.00001 0.00001 0.00000 2.85239 R119 2.65128 0.00000 -0.00001 0.00000 -0.00001 2.65127 R120 2.85121 0.00001 0.00000 0.00001 0.00000 2.85122 R121 2.69373 0.00000 0.00000 -0.00002 -0.00002 2.69371 R122 2.68593 0.00000 0.00000 0.00000 0.00001 2.68594 R123 2.68729 0.00000 0.00000 0.00001 0.00002 2.68731 R124 2.69369 0.00001 -0.00001 -0.00001 -0.00002 2.69367 R125 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R126 2.64321 -0.00001 -0.00001 0.00000 -0.00001 2.64320 R127 2.06945 0.00000 0.00001 0.00001 0.00002 2.06947 R128 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R129 2.07329 0.00000 -0.00001 0.00000 -0.00001 2.07329 R130 2.63644 0.00000 0.00000 0.00000 0.00001 2.63645 R131 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R132 2.07287 0.00000 0.00001 0.00000 0.00001 2.07288 R133 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R134 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R135 2.64157 0.00000 0.00000 0.00001 0.00001 2.64158 R136 2.85872 0.00000 -0.00001 0.00000 0.00000 2.85872 R137 2.65161 0.00001 -0.00001 0.00000 -0.00002 2.65160 R138 2.85858 0.00001 -0.00001 0.00000 0.00000 2.85857 R139 2.65164 -0.00001 -0.00001 -0.00002 -0.00002 2.65162 R140 2.85170 0.00000 -0.00001 0.00000 -0.00001 2.85169 R141 2.64531 0.00000 0.00000 0.00002 0.00002 2.64533 R142 2.85310 0.00001 0.00000 0.00001 0.00001 2.85312 R143 2.85632 0.00000 0.00000 0.00000 0.00000 2.85633 R144 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R145 2.63622 0.00000 -0.00001 0.00000 -0.00001 2.63621 R146 2.07280 0.00000 0.00001 0.00001 0.00002 2.07281 R147 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R148 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R149 2.63517 0.00000 0.00000 0.00001 0.00001 2.63518 R150 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R151 2.07019 0.00000 0.00000 0.00000 0.00001 2.07019 R152 2.07330 0.00000 0.00000 0.00000 0.00001 2.07331 R153 2.06740 0.00001 0.00000 0.00001 0.00001 2.06740 R154 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R155 2.63466 0.00000 0.00000 0.00002 0.00002 2.63468 R156 2.06455 0.00000 0.00000 0.00001 0.00001 2.06456 R157 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R158 2.07181 0.00001 0.00000 0.00001 0.00000 2.07181 R159 2.63529 0.00000 -0.00001 -0.00001 -0.00002 2.63527 R160 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R161 2.06994 0.00000 0.00001 0.00001 0.00001 2.06996 R162 2.07212 0.00000 0.00000 0.00001 0.00001 2.07213 R163 2.07279 0.00000 -0.00001 0.00000 -0.00001 2.07278 R164 2.07735 0.00000 0.00000 0.00001 0.00000 2.07735 R165 2.07912 0.00000 0.00000 0.00000 0.00001 2.07913 R166 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R167 2.85346 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07461 0.00000 0.00000 0.00000 0.00001 2.07462 R171 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 R172 2.08010 0.00000 0.00000 0.00001 0.00001 2.08011 R173 2.07487 0.00000 0.00000 -0.00001 -0.00001 2.07487 R174 2.07357 0.00000 0.00000 0.00001 0.00001 2.07358 A1 2.39411 0.00000 -0.00005 0.00001 -0.00004 2.39407 A2 1.65033 -0.00001 -0.00003 -0.00002 -0.00006 1.65027 A3 1.56643 0.00001 0.00006 0.00005 0.00011 1.56654 A4 1.79973 0.00001 0.00003 -0.00001 0.00002 1.79975 A5 1.77375 -0.00001 -0.00001 -0.00002 -0.00003 1.77372 A6 2.40806 0.00000 -0.00001 -0.00001 -0.00002 2.40805 A7 2.47151 -0.00002 0.00002 0.00000 0.00002 2.47153 A8 1.69489 0.00001 -0.00005 -0.00004 -0.00009 1.69481 A9 1.83926 0.00000 -0.00001 -0.00002 -0.00003 1.83923 A10 2.00965 0.00000 0.00000 0.00000 -0.00001 2.00965 A11 1.42303 0.00000 -0.00001 -0.00001 -0.00002 1.42300 A12 2.12551 -0.00001 0.00000 -0.00001 -0.00001 2.12550 A13 2.08047 0.00001 0.00003 -0.00001 0.00001 2.08049 A14 2.11941 0.00000 -0.00001 0.00001 0.00000 2.11942 A15 2.08170 -0.00001 -0.00002 0.00000 -0.00002 2.08168 A16 2.07246 0.00000 0.00002 0.00001 0.00002 2.07248 A17 2.17045 0.00001 0.00000 -0.00001 -0.00001 2.17045 A18 2.04019 -0.00001 -0.00002 0.00000 -0.00002 2.04017 A19 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A20 2.14121 0.00000 -0.00001 -0.00001 -0.00001 2.14120 A21 2.07949 0.00000 0.00001 0.00001 0.00001 2.07950 A22 2.05347 0.00000 -0.00001 0.00000 -0.00001 2.05347 A23 2.11583 0.00000 0.00000 0.00001 0.00001 2.11583 A24 2.11352 0.00000 0.00001 -0.00001 0.00000 2.11352 A25 2.08558 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0.00001 -0.00004 -0.00003 3.08838 D319 3.11621 0.00000 0.00003 -0.00004 -0.00001 3.11619 D320 -0.06232 0.00000 -0.00004 0.00001 -0.00004 -0.06236 D321 -0.02665 0.00000 -0.00001 0.00000 -0.00002 -0.02667 D322 3.07801 0.00000 -0.00008 0.00004 -0.00004 3.07797 D323 3.13515 0.00000 -0.00003 0.00005 0.00001 3.13516 D324 -0.05661 0.00000 0.00000 0.00008 0.00007 -0.05654 D325 -0.00525 0.00000 0.00000 0.00001 0.00002 -0.00523 D326 3.08618 0.00000 0.00003 0.00004 0.00008 3.08625 D327 0.00923 0.00000 -0.00001 0.00000 0.00000 0.00923 D328 -3.12691 0.00000 0.00003 -0.00003 0.00000 -3.12690 D329 -3.13120 0.00000 0.00002 0.00001 0.00002 -3.13118 D330 0.01585 0.00000 0.00005 -0.00003 0.00002 0.01587 D331 -0.01162 0.00000 0.00000 -0.00001 -0.00001 -0.01163 D332 3.12448 0.00000 -0.00004 0.00002 -0.00001 3.12446 D333 3.13842 0.00000 0.00001 -0.00002 -0.00001 3.13840 D334 -0.00867 0.00000 -0.00003 0.00001 -0.00002 -0.00869 D335 3.13968 0.00000 0.00001 0.00002 0.00003 3.13971 D336 0.03454 0.00000 0.00002 0.00001 0.00003 0.03457 D337 0.00418 0.00000 0.00004 0.00000 0.00003 0.00421 D338 -3.10096 0.00000 0.00005 -0.00001 0.00003 -3.10093 D339 1.19577 0.00000 0.00014 0.00004 0.00018 1.19594 D340 -2.97563 0.00000 0.00012 0.00007 0.00019 -2.97544 D341 -0.90686 0.00000 0.00013 0.00007 0.00020 -0.90666 D342 -1.95222 0.00000 0.00011 0.00007 0.00018 -1.95204 D343 0.15958 0.00000 0.00010 0.00009 0.00019 0.15977 D344 2.22834 0.00000 0.00010 0.00010 0.00020 2.22854 D345 0.03177 0.00000 0.00000 -0.00001 -0.00001 0.03176 D346 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13342 D347 -3.08426 0.00000 0.00001 0.00004 0.00005 -3.08421 D348 0.03375 0.00000 0.00002 0.00003 0.00005 0.03380 D349 1.27562 0.00000 -0.00012 -0.00010 -0.00022 1.27540 D350 -2.91561 0.00000 -0.00012 -0.00008 -0.00020 -2.91581 D351 -0.82236 0.00000 -0.00013 -0.00009 -0.00021 -0.82257 D352 -1.89324 0.00000 -0.00014 -0.00015 -0.00029 -1.89353 D353 0.19871 0.00000 -0.00014 -0.00013 -0.00027 0.19844 D354 2.29196 0.00000 -0.00014 -0.00014 -0.00028 2.29168 D355 -3.13072 0.00000 0.00001 -0.00001 0.00000 -3.13072 D356 0.03389 0.00000 0.00001 0.00000 0.00001 0.03389 D357 0.04484 0.00000 0.00007 -0.00005 0.00002 0.04486 D358 -3.07374 0.00000 0.00007 -0.00004 0.00003 -3.07371 D359 1.00171 0.00000 0.00013 -0.00008 0.00004 1.00175 D360 3.09750 0.00000 0.00012 -0.00008 0.00005 3.09755 D361 -1.09050 0.00000 0.00011 -0.00008 0.00004 -1.09046 D362 -2.17582 0.00000 0.00006 -0.00004 0.00002 -2.17580 D363 -0.08003 0.00000 0.00006 -0.00003 0.00002 -0.08000 D364 2.01516 0.00000 0.00004 -0.00003 0.00001 2.01517 D365 0.03280 0.00000 0.00001 -0.00002 -0.00001 0.03280 D366 -3.14103 0.00000 0.00002 0.00002 0.00004 -3.14100 D367 -3.06217 0.00000 -0.00002 -0.00004 -0.00006 -3.06223 D368 0.04718 0.00000 -0.00001 -0.00001 -0.00002 0.04716 D369 1.21828 0.00000 0.00020 0.00029 0.00049 1.21877 D370 -2.96048 0.00000 0.00019 0.00028 0.00047 -2.96001 D371 -0.88901 0.00000 0.00018 0.00029 0.00047 -0.88853 D372 -1.97211 0.00000 0.00023 0.00032 0.00055 -1.97156 D373 0.13231 0.00000 0.00022 0.00031 0.00053 0.13284 D374 2.20379 0.00000 0.00022 0.00032 0.00053 2.20432 D375 -0.92285 0.00000 0.00055 -0.00020 0.00035 -0.92250 D376 1.15499 0.00000 0.00056 -0.00021 0.00036 1.15534 D377 -3.02939 0.00000 0.00054 -0.00020 0.00035 -3.02905 D378 2.22442 0.00000 0.00059 -0.00024 0.00035 2.22477 D379 -1.98093 0.00000 0.00060 -0.00024 0.00036 -1.98057 D380 0.11787 0.00000 0.00058 -0.00023 0.00035 0.11822 D381 -0.02880 0.00000 0.00000 -0.00001 -0.00001 -0.02881 D382 3.07705 0.00000 0.00002 -0.00002 0.00000 3.07705 D383 -3.13358 0.00000 0.00001 -0.00002 -0.00001 -3.13359 D384 -0.02773 0.00000 0.00003 -0.00003 0.00000 -0.02773 D385 -0.00507 0.00000 -0.00001 0.00001 0.00000 -0.00507 D386 -3.11078 0.00000 -0.00003 0.00002 -0.00001 -3.11079 D387 -3.12291 0.00000 -0.00002 0.00002 0.00000 -3.12291 D388 0.05457 0.00000 -0.00004 0.00003 -0.00001 0.05456 D389 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00748 D390 -3.12537 0.00000 -0.00002 0.00004 0.00002 -3.12535 D391 -3.12588 0.00000 0.00000 0.00001 0.00001 -3.12587 D392 0.03942 0.00000 -0.00002 0.00005 0.00003 0.03944 D393 -0.02642 0.00000 -0.00001 0.00001 0.00000 -0.02643 D394 3.09153 0.00000 0.00001 -0.00003 -0.00002 3.09151 D395 -3.13545 0.00000 -0.00002 -0.00002 -0.00005 -3.13550 D396 -0.01750 0.00000 0.00000 -0.00006 -0.00006 -0.01757 D397 -1.45044 0.00000 0.00027 -0.00024 0.00003 -1.45042 D398 0.62913 0.00000 0.00027 -0.00024 0.00003 0.62916 D399 2.74719 0.00000 0.00025 -0.00024 0.00002 2.74721 D400 1.65407 0.00000 0.00029 -0.00026 0.00003 1.65410 D401 -2.54955 0.00000 0.00029 -0.00025 0.00004 -2.54951 D402 -0.43149 0.00000 0.00028 -0.00025 0.00003 -0.43146 D403 1.70120 0.00000 0.00014 -0.00202 -0.00188 1.69932 D404 -2.50181 0.00000 0.00014 -0.00198 -0.00184 -2.50364 D405 -0.38763 0.00000 0.00013 -0.00196 -0.00183 -0.38946 D406 -1.41578 0.00000 0.00012 -0.00198 -0.00187 -1.41765 D407 0.66440 0.00000 0.00012 -0.00194 -0.00182 0.66258 D408 2.77857 0.00000 0.00011 -0.00192 -0.00181 2.77676 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003259 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-5.468589D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 12:19:35 2016, MaxMem= 2147483648 cpu: 95.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.33D-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 15 0 -0.512876 0.138256 1.699007 2 15 0 3.397335 0.736897 1.252849 3 14 0 1.678003 -0.752255 1.113414 4 6 0 -1.194923 1.687182 2.483082 5 6 0 -2.513352 1.673247 3.013148 6 6 0 -3.043052 2.862463 3.535300 7 1 0 -4.059780 2.843922 3.928642 8 6 0 -2.329487 4.060720 3.553231 9 6 0 -1.033569 4.051761 3.030563 10 1 0 -0.448624 4.971819 3.030031 11 6 0 -0.455643 2.896156 2.496020 12 6 0 -3.409029 0.455572 3.040764 13 1 0 -3.130193 -0.228170 3.851884 14 1 0 -4.450696 0.760338 3.185783 15 1 0 -3.360728 -0.109919 2.106304 16 6 0 -2.948173 5.333087 4.083927 17 1 0 -3.363550 5.936780 3.262588 18 1 0 -3.765730 5.115408 4.782751 19 1 0 -2.201831 5.951373 4.599804 20 6 0 0.942533 2.982345 1.951959 21 1 0 0.990038 2.568541 0.942377 22 1 0 1.294237 4.019206 1.918001 23 1 0 1.640907 2.404066 2.571539 24 6 0 -0.870973 -1.177473 2.977488 25 6 0 -1.696266 -2.299399 2.753733 26 6 0 -1.824447 -3.265164 3.764599 27 1 0 -2.461131 -4.130852 3.577092 28 6 0 -1.167403 -3.154604 4.987716 29 6 0 -0.352011 -2.034050 5.192586 30 1 0 0.179560 -1.926309 6.138915 31 6 0 -0.182300 -1.047248 4.218411 32 6 0 -2.487223 -2.527877 1.490525 33 1 0 -2.128842 -1.926628 0.654256 34 1 0 -2.440341 -3.582675 1.194452 35 1 0 -3.543869 -2.273126 1.643355 36 6 0 -1.311502 -4.209898 6.060145 37 1 0 -0.342853 -4.682137 6.279352 38 1 0 -1.676961 -3.770526 6.999297 39 1 0 -2.012655 -4.995048 5.751686 40 6 0 0.738904 0.112081 4.533109 41 1 0 0.194840 1.064976 4.555331 42 1 0 1.216767 -0.037622 5.508531 43 1 0 1.535133 0.214060 3.780359 44 6 0 3.932737 2.412206 0.635570 45 6 0 3.318267 3.161813 -0.390156 46 6 0 3.777767 4.456490 -0.675160 47 1 0 3.289161 5.019276 -1.472498 48 6 0 4.846707 5.033167 0.008342 49 6 0 5.466897 4.270742 1.005875 50 1 0 6.313514 4.692249 1.549916 51 6 0 5.031265 2.985383 1.341402 52 6 0 2.213620 2.626863 -1.263296 53 1 0 1.359852 3.317939 -1.278770 54 1 0 2.567630 2.513689 -2.296920 55 1 0 1.851328 1.652049 -0.930664 56 6 0 5.314770 6.437444 -0.298604 57 1 0 4.964144 7.145915 0.467423 58 1 0 6.411687 6.495100 -0.316349 59 1 0 4.933442 6.779145 -1.269201 60 6 0 5.765179 2.252451 2.445723 61 1 0 6.238244 1.333217 2.074707 62 1 0 6.542690 2.894192 2.878278 63 1 0 5.073258 1.948076 3.243751 64 6 0 4.755493 -0.431782 0.749545 65 6 0 5.182608 -1.407326 1.694089 66 6 0 6.168473 -2.333690 1.330168 67 1 0 6.479715 -3.079323 2.062965 68 6 0 6.773053 -2.321467 0.070945 69 6 0 6.377750 -1.329184 -0.829450 70 1 0 6.847828 -1.285762 -1.812992 71 6 0 5.385291 -0.389182 -0.524070 72 6 0 4.626512 -1.484670 3.101161 73 1 0 3.587505 -1.841496 3.102501 74 1 0 5.230967 -2.167245 3.712411 75 1 0 4.616277 -0.492480 3.571637 76 6 0 7.804971 -3.357580 -0.312088 77 1 0 8.350208 -3.720038 0.569153 78 1 0 7.328944 -4.230176 -0.786191 79 1 0 8.531125 -2.950171 -1.027765 80 6 0 5.039133 0.628876 -1.584309 81 1 0 5.411122 1.625459 -1.316370 82 1 0 5.478569 0.337315 -2.544004 83 1 0 3.956592 0.709155 -1.719282 84 1 0 -5.155361 6.366044 -3.401531 85 6 0 -5.275747 5.479459 -4.037415 86 6 0 -4.713401 4.246923 -3.367041 87 1 0 -4.759776 5.680939 -4.988900 88 1 0 -6.343098 5.355819 -4.264334 89 6 0 -3.735132 4.341735 -2.377641 90 6 0 -5.144123 2.967608 -3.727010 91 6 0 -3.179699 3.218289 -1.745372 92 1 0 -3.399045 5.330634 -2.062730 93 1 0 -5.915788 2.859625 -4.490401 94 6 0 -4.612473 1.811669 -3.146188 95 6 0 -3.609671 1.920108 -2.134514 96 6 0 -2.170806 3.502253 -0.655247 97 6 0 -5.151861 0.479015 -3.626366 98 15 0 -2.983488 0.280178 -1.528839 99 1 0 -1.140131 3.339525 -0.999069 100 1 0 -2.255347 4.545325 -0.324489 101 1 0 -2.304948 2.863850 0.223864 102 1 0 -5.704445 -0.043089 -2.834106 103 1 0 -5.825559 0.625713 -4.479697 104 1 0 -4.335015 -0.190741 -3.931431 105 14 0 -0.940175 0.515796 -0.514284 106 6 0 -4.395063 -0.465159 -0.584622 107 15 0 0.501108 -1.212269 -1.053405 108 6 0 -4.663840 -1.846923 -0.799845 109 6 0 -5.258747 0.272271 0.267453 110 6 0 1.654148 -0.873056 -2.467112 111 6 0 -0.082919 -2.967844 -1.390765 112 6 0 -5.746503 -2.451422 -0.154881 113 6 0 -3.802202 -2.704956 -1.694107 114 6 0 -6.333201 -0.382560 0.888043 115 6 0 -5.078831 1.741209 0.561266 116 6 0 2.801188 -1.714155 -2.560737 117 6 0 1.458292 0.139144 -3.445522 118 6 0 0.045933 -4.028191 -0.451976 119 6 0 -0.683358 -3.246258 -2.653224 120 1 0 -5.930550 -3.512361 -0.329831 121 6 0 -6.594461 -1.740117 0.700356 122 1 0 -2.796286 -2.831326 -1.280049 123 1 0 -4.240067 -3.703607 -1.813595 124 1 0 -3.676832 -2.249674 -2.684415 125 1 0 -6.981691 0.195289 1.547856 126 1 0 -5.386722 2.364043 -0.287568 127 1 0 -5.673740 2.029712 1.436276 128 1 0 -4.032523 1.979019 0.768993 129 6 0 3.701235 -1.530318 -3.614373 130 6 0 3.121764 -2.811737 -1.570277 131 6 0 2.418626 0.297525 -4.456238 132 6 0 0.258002 1.057584 -3.508829 133 6 0 -0.447586 -5.299718 -0.781462 134 6 0 0.728549 -3.903516 0.888069 135 6 0 -1.121524 -4.544858 -2.938213 136 6 0 -0.941950 -2.198656 -3.709240 137 6 0 -7.746100 -2.426787 1.398105 138 1 0 4.573255 -2.181666 -3.668476 139 6 0 3.542069 -0.521443 -4.564594 140 1 0 2.402505 -3.637098 -1.638114 141 1 0 4.128078 -3.202324 -1.753646 142 1 0 3.106766 -2.439483 -0.538433 143 1 0 2.262761 1.082000 -5.197314 144 1 0 0.279626 1.813919 -2.716610 145 1 0 0.236784 1.580828 -4.472933 146 1 0 -0.686469 0.515498 -3.403937 147 1 0 -0.348924 -6.097367 -0.044897 148 6 0 -1.030309 -5.586240 -2.015225 149 1 0 0.292342 -3.122943 1.515784 150 1 0 0.654443 -4.848314 1.440273 151 1 0 1.790442 -3.656751 0.771933 152 1 0 -1.577063 -4.733485 -3.910642 153 1 0 -0.014268 -1.831867 -4.161694 154 1 0 -1.571830 -2.614064 -4.504887 155 1 0 -1.474324 -1.344235 -3.273736 156 1 0 -8.380217 -2.964386 0.678857 157 1 0 -7.382002 -3.167950 2.125158 158 1 0 -8.372062 -1.704063 1.936169 159 6 0 4.576310 -0.298023 -5.641853 160 6 0 -1.570858 -6.961024 -2.331132 161 1 0 5.403747 0.320036 -5.259775 162 1 0 5.007395 -1.248541 -5.982343 163 1 0 4.146279 0.222208 -6.507030 164 1 0 -2.658374 -6.999906 -2.165487 165 1 0 -1.390816 -7.226090 -3.381307 166 1 0 -1.109406 -7.725469 -1.693374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304727 0.0219835 0.0205943 Leave Link 202 at Thu May 12 12:19:47 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4536710620 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= 166 NActive= 166 NUniq= 166 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= -0.4561636832 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.9975073788 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 12:20:01 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2850985371 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 13:09:14 2016, MaxMem= 2147483648 cpu: 23459.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 13:09:28 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000043 -0.000026 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 May 12 13:10:00 2016, MaxMem= 2147483648 cpu: 208.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89802098424 DIIS: error= 1.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89802098424 IErMin= 1 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=1.29D-04 OVMax= 1.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.68D-07 CP: 1.00D+00 E= -4739.89802276747 Delta-E= -0.000001783232 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802276747 IErMin= 2 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-04 0.100D+01 Coeff: -0.942D-04 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.56D-05 DE=-1.78D-06 OVMax= 5.71D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.82D-01 E= -4739.89802274183 Delta-E= 0.000000025640 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802276747 IErMin= 2 ErrMin= 1.10D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.721D+00 0.283D+00 Coeff: -0.344D-02 0.721D+00 0.283D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.19D-05 DE= 2.56D-08 OVMax= 4.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 9.93D-01 2.90D-01 E= -4739.89802277299 Delta-E= -0.000000031163 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802277299 IErMin= 4 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-02 0.395D+00 0.202D+00 0.405D+00 Coeff: -0.228D-02 0.395D+00 0.202D+00 0.405D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=4.83D-06 DE=-3.12D-08 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 9.93D-01 3.44D-01 4.44D-01 E= -4739.89802277434 Delta-E= -0.000000001346 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802277434 IErMin= 5 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.189D+00 0.109D+00 0.303D+00 0.400D+00 Coeff: -0.115D-02 0.189D+00 0.109D+00 0.303D+00 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.56D-06 DE=-1.35D-09 OVMax= 5.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.34D-09 CP: 1.00D+00 9.93D-01 3.25D-01 5.11D-01 4.77D-01 E= -4739.89802277377 Delta-E= 0.000000000564 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.89802277434 IErMin= 6 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.558D-01 0.380D-01 0.141D+00 0.315D+00 0.450D+00 Coeff: -0.367D-03 0.558D-01 0.380D-01 0.141D+00 0.315D+00 0.450D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=7.29D-07 DE= 5.64D-10 OVMax= 2.50D-06 SCF Done: E(RB97D) = -4739.89802277 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0031 KE= 4.725050276680D+03 PE=-4.486278156077D+04 EE= 1.852683575393D+04 Leave Link 502 at Thu May 12 13:18:40 2016, MaxMem= 2147483648 cpu: 3989.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 13:18:49 2016, MaxMem= 2147483648 cpu: 28.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 13:19:01 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 13:21:50 2016, MaxMem= 2147483648 cpu: 1330.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57561059D-01-4.23132684D-01-1.04626926D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000976 -0.000003080 -0.000000050 2 15 0.000002394 -0.000003197 -0.000000390 3 14 -0.000014875 -0.000010721 -0.000017471 4 6 0.000009961 0.000002268 -0.000008937 5 6 -0.000005835 -0.000000500 -0.000003623 6 6 -0.000001800 0.000004220 0.000003030 7 1 0.000004796 0.000002291 -0.000002295 8 6 0.000007716 -0.000000295 -0.000007623 9 6 -0.000003339 0.000000442 0.000004706 10 1 0.000001082 -0.000000655 0.000001420 11 6 -0.000004323 0.000007690 0.000001405 12 6 -0.000000858 -0.000001042 0.000015729 13 1 -0.000000803 0.000002831 -0.000005082 14 1 -0.000000330 0.000000285 0.000000561 15 1 -0.000000933 -0.000002567 -0.000006992 16 6 0.000004778 0.000000257 -0.000001647 17 1 0.000000867 0.000002089 -0.000000069 18 1 0.000000884 0.000003402 0.000000067 19 1 0.000002191 0.000002072 -0.000001050 20 6 -0.000002990 -0.000001865 0.000005978 21 1 0.000001672 0.000003811 -0.000000717 22 1 0.000004667 -0.000001503 -0.000003364 23 1 0.000005987 -0.000003477 -0.000002457 24 6 -0.000001584 0.000004173 -0.000023746 25 6 0.000005034 0.000000324 0.000015853 26 6 -0.000002880 0.000002785 0.000012344 27 1 -0.000002658 0.000002562 -0.000000308 28 6 -0.000006484 -0.000006264 -0.000010277 29 6 0.000004131 0.000006828 -0.000004605 30 1 -0.000002119 -0.000001278 -0.000001976 31 6 0.000000215 -0.000006979 0.000016046 32 6 -0.000005723 0.000006148 -0.000000025 33 1 -0.000003322 0.000000054 -0.000004337 34 1 0.000002769 0.000000037 -0.000004507 35 1 0.000000380 -0.000002137 -0.000000146 36 6 -0.000002722 0.000002340 -0.000000370 37 1 -0.000001558 0.000001554 0.000001862 38 1 -0.000002635 0.000000355 0.000001175 39 1 -0.000001573 0.000000519 0.000000801 40 6 -0.000001435 0.000006679 0.000001060 41 1 0.000005115 -0.000002537 -0.000000065 42 1 0.000000242 0.000002144 0.000001525 43 1 -0.000001550 -0.000003571 0.000000451 44 6 -0.000007857 -0.000018963 0.000010807 45 6 0.000008604 0.000008139 -0.000002706 46 6 0.000000996 -0.000001580 -0.000003740 47 1 0.000002834 -0.000002154 0.000001022 48 6 -0.000002750 -0.000005822 0.000001181 49 6 -0.000000508 -0.000006248 0.000002450 50 1 0.000001235 -0.000002890 -0.000002035 51 6 0.000008793 0.000015255 -0.000004579 52 6 -0.000001586 -0.000002699 0.000001380 53 1 0.000000124 -0.000000332 0.000000756 54 1 0.000001343 0.000001224 -0.000001400 55 1 0.000000955 -0.000003333 -0.000001951 56 6 0.000002974 -0.000004641 0.000000041 57 1 0.000002673 -0.000000509 -0.000001307 58 1 0.000002726 -0.000001462 -0.000000068 59 1 0.000003065 -0.000000919 -0.000001082 60 6 0.000003235 -0.000002877 -0.000004535 61 1 -0.000000607 -0.000002720 0.000001712 62 1 0.000002625 -0.000003691 0.000000838 63 1 0.000000491 0.000000066 0.000000481 64 6 -0.000000119 0.000010094 0.000005171 65 6 0.000005832 -0.000013081 -0.000003794 66 6 0.000000903 0.000000670 0.000000377 67 1 -0.000001161 -0.000001162 -0.000000872 68 6 -0.000005641 0.000000059 -0.000000042 69 6 0.000000875 -0.000008623 -0.000001021 70 1 -0.000001526 -0.000003038 0.000002851 71 6 0.000005390 0.000000070 0.000001172 72 6 -0.000005465 -0.000004078 -0.000002639 73 1 -0.000000347 0.000002098 -0.000000742 74 1 -0.000002511 -0.000001192 0.000001682 75 1 0.000002031 0.000000739 0.000001943 76 6 -0.000003031 -0.000000887 0.000002952 77 1 -0.000001307 -0.000004130 -0.000000084 78 1 -0.000001123 -0.000003447 -0.000000124 79 1 -0.000000016 -0.000004557 -0.000000713 80 6 -0.000001677 -0.000003907 -0.000001703 81 1 -0.000000646 -0.000005332 -0.000000213 82 1 0.000001285 -0.000001668 -0.000002162 83 1 0.000000549 -0.000001668 -0.000000294 84 1 0.000002159 0.000002783 -0.000001102 85 6 0.000001902 0.000000274 0.000001098 86 6 -0.000000559 -0.000005493 -0.000001002 87 1 0.000002157 0.000002162 -0.000000547 88 1 0.000001723 0.000002736 -0.000001780 89 6 0.000002414 0.000004210 0.000001192 90 6 0.000000011 0.000010263 -0.000000467 91 6 -0.000001334 0.000006820 -0.000001248 92 1 0.000001672 -0.000001099 -0.000002663 93 1 0.000003183 0.000002437 0.000001167 94 6 0.000002185 0.000002680 0.000007427 95 6 -0.000000893 -0.000014497 -0.000012560 96 6 0.000004587 0.000002912 -0.000002512 97 6 0.000004445 0.000003449 -0.000004981 98 15 0.000009120 0.000017784 0.000014316 99 1 0.000000726 -0.000001389 0.000001452 100 1 0.000003021 -0.000000113 0.000001243 101 1 -0.000001839 0.000001894 0.000002773 102 1 -0.000000126 0.000001533 0.000005370 103 1 0.000001543 -0.000000375 -0.000000572 104 1 -0.000003324 -0.000001033 0.000000996 105 14 0.000010956 -0.000012261 -0.000001057 106 6 -0.000002493 -0.000001414 -0.000013455 107 15 -0.000000610 0.000015630 0.000007778 108 6 -0.000006254 0.000003896 0.000015214 109 6 0.000002179 -0.000005496 0.000003896 110 6 -0.000001581 -0.000005024 0.000008290 111 6 0.000002970 0.000019865 0.000018487 112 6 -0.000008527 0.000002364 -0.000004969 113 6 -0.000000129 -0.000002251 0.000000565 114 6 0.000001743 0.000001402 0.000005497 115 6 0.000000234 0.000012231 -0.000009130 116 6 0.000009340 -0.000002251 -0.000010407 117 6 -0.000003636 -0.000005589 0.000006042 118 6 -0.000013828 -0.000013016 -0.000004127 119 6 0.000001779 -0.000000568 -0.000003895 120 1 -0.000001011 0.000004499 -0.000000156 121 6 0.000002476 0.000001498 -0.000003196 122 1 -0.000001655 0.000000427 -0.000002332 123 1 -0.000000099 0.000001245 -0.000000708 124 1 -0.000000332 0.000001419 -0.000002780 125 1 0.000000227 0.000001256 -0.000003491 126 1 0.000001232 0.000001891 0.000004244 127 1 0.000000342 0.000003732 0.000000568 128 1 0.000002155 -0.000000362 -0.000000053 129 6 0.000002938 0.000004027 0.000001699 130 6 -0.000002653 -0.000012013 -0.000000963 131 6 0.000009059 -0.000003898 -0.000007198 132 6 0.000001556 0.000011682 -0.000000530 133 6 -0.000003971 -0.000000669 -0.000002313 134 6 -0.000003869 -0.000002985 0.000005183 135 6 0.000003065 -0.000006808 -0.000002072 136 6 -0.000003510 -0.000001266 -0.000000084 137 6 -0.000001174 0.000004242 -0.000003109 138 1 -0.000004065 -0.000001745 0.000000371 139 6 -0.000004456 0.000005484 0.000002681 140 1 0.000001859 0.000002046 0.000001884 141 1 -0.000002520 0.000000052 0.000003519 142 1 -0.000002429 0.000001885 0.000003379 143 1 0.000002004 -0.000004458 0.000000722 144 1 0.000000144 -0.000002000 -0.000000179 145 1 -0.000002855 -0.000002846 0.000000484 146 1 -0.000003648 0.000001238 -0.000002056 147 1 -0.000001107 0.000000748 -0.000002042 148 6 -0.000000491 0.000005450 -0.000000397 149 1 -0.000002497 0.000002852 -0.000002023 150 1 -0.000001836 0.000000799 0.000001500 151 1 0.000003141 0.000000431 0.000002367 152 1 -0.000002100 0.000000075 0.000004672 153 1 -0.000001651 -0.000001749 0.000000095 154 1 -0.000003476 0.000002544 -0.000000858 155 1 -0.000000649 0.000000858 -0.000002060 156 1 0.000000683 0.000001539 0.000001435 157 1 -0.000001779 0.000004395 0.000003559 158 1 -0.000002360 0.000003326 0.000000265 159 6 -0.000004155 -0.000004220 0.000000225 160 6 -0.000001339 0.000001658 -0.000000228 161 1 0.000000107 -0.000004124 0.000001603 162 1 0.000001130 -0.000002618 -0.000002007 163 1 0.000001839 -0.000001210 -0.000000515 164 1 -0.000002660 -0.000000662 0.000003510 165 1 -0.000005449 0.000000427 0.000000432 166 1 -0.000002313 -0.000000839 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023746 RMS 0.000004795 Leave Link 716 at Thu May 12 13:21:53 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000022361 RMS 0.000003351 Search for a local minimum. Step number 46 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33514D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 5.69D-08 DEPred=-5.47D-08 R=-1.04D+00 Trust test=-1.04D+00 RLast= 7.08D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 0 ITU= 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00058 0.00193 0.00315 0.00465 Eigenvalues --- 0.00530 0.00541 0.00545 0.00563 0.00569 Eigenvalues --- 0.00577 0.00578 0.00579 0.00583 0.00584 Eigenvalues --- 0.00585 0.00592 0.00595 0.00601 0.00616 Eigenvalues --- 0.00620 0.00623 0.00633 0.00674 0.00842 Eigenvalues --- 0.00941 0.01092 0.01139 0.01175 0.01184 Eigenvalues --- 0.01203 0.01209 0.01237 0.01249 0.01255 Eigenvalues --- 0.01260 0.01282 0.01288 0.01296 0.01320 Eigenvalues --- 0.01348 0.01375 0.01399 0.01404 0.01412 Eigenvalues --- 0.01436 0.01444 0.01451 0.01462 0.01468 Eigenvalues --- 0.01474 0.01477 0.01481 0.01507 0.01530 Eigenvalues --- 0.01615 0.01646 0.01704 0.01751 0.01758 Eigenvalues --- 0.01787 0.01813 0.01871 0.01895 0.01899 Eigenvalues --- 0.01907 0.01927 0.01943 0.01955 0.01973 Eigenvalues --- 0.02003 0.02025 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02032 0.02034 0.02035 0.02036 Eigenvalues --- 0.02037 0.02039 0.02043 0.02048 0.02049 Eigenvalues --- 0.02051 0.02053 0.02057 0.02061 0.02062 Eigenvalues --- 0.02064 0.02072 0.02074 0.02077 0.02086 Eigenvalues --- 0.02148 0.02315 0.02590 0.03129 0.03269 Eigenvalues --- 0.03477 0.03566 0.03989 0.04227 0.04582 Eigenvalues --- 0.05085 0.05612 0.06177 0.06495 0.06653 Eigenvalues --- 0.06909 0.06939 0.06970 0.06994 0.06997 Eigenvalues --- 0.07041 0.07049 0.07052 0.07055 0.07059 Eigenvalues --- 0.07061 0.07064 0.07065 0.07067 0.07069 Eigenvalues --- 0.07069 0.07076 0.07086 0.07097 0.07103 Eigenvalues --- 0.07109 0.07113 0.07125 0.07131 0.07140 Eigenvalues --- 0.07146 0.07148 0.07148 0.07149 0.07154 Eigenvalues --- 0.07160 0.07162 0.07164 0.07169 0.07178 Eigenvalues --- 0.07183 0.07187 0.07198 0.07205 0.07213 Eigenvalues --- 0.07218 0.07228 0.07255 0.07290 0.07321 Eigenvalues --- 0.07385 0.07478 0.07528 0.07784 0.08370 Eigenvalues --- 0.08850 0.09974 0.10746 0.11235 0.11811 Eigenvalues --- 0.12067 0.12375 0.13343 0.14266 0.15398 Eigenvalues --- 0.15667 0.15756 0.15813 0.15931 0.15950 Eigenvalues --- 0.15975 0.15979 0.15989 0.15990 0.15991 Eigenvalues --- 0.15994 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16006 0.16009 Eigenvalues --- 0.16010 0.16012 0.16020 0.16025 0.16034 Eigenvalues --- 0.16039 0.16052 0.16073 0.16105 0.16124 Eigenvalues --- 0.16142 0.16171 0.16234 0.16263 0.16480 Eigenvalues --- 0.16591 0.16940 0.17148 0.18260 0.18529 Eigenvalues --- 0.19337 0.20786 0.21144 0.21211 0.21352 Eigenvalues --- 0.21741 0.21766 0.21988 0.22306 0.23218 Eigenvalues --- 0.23410 0.23434 0.23455 0.23462 0.23468 Eigenvalues --- 0.23473 0.23477 0.23482 0.23489 0.23489 Eigenvalues --- 0.23497 0.23500 0.23506 0.23517 0.23553 Eigenvalues --- 0.23724 0.24025 0.24238 0.24545 0.24791 Eigenvalues --- 0.24866 0.24899 0.24942 0.24953 0.24962 Eigenvalues --- 0.24978 0.24985 0.24987 0.24990 0.24995 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.25021 Eigenvalues --- 0.25035 0.25084 0.25131 0.25288 0.25404 Eigenvalues --- 0.25509 0.25629 0.26232 0.26911 0.27515 Eigenvalues --- 0.28889 0.29153 0.29899 0.30335 0.30525 Eigenvalues --- 0.30590 0.30607 0.30639 0.30736 0.30796 Eigenvalues --- 0.30850 0.30923 0.30931 0.30938 0.30942 Eigenvalues --- 0.30947 0.30963 0.30983 0.31020 0.31064 Eigenvalues --- 0.31090 0.31175 0.31232 0.31353 0.31588 Eigenvalues --- 0.31960 0.32233 0.32606 0.33017 0.33281 Eigenvalues --- 0.33302 0.33313 0.33326 0.33336 0.33342 Eigenvalues --- 0.33363 0.33378 0.33422 0.33450 0.33480 Eigenvalues --- 0.33505 0.33506 0.33527 0.33541 0.33575 Eigenvalues --- 0.33582 0.33588 0.33590 0.33612 0.33620 Eigenvalues --- 0.33622 0.33639 0.33646 0.33651 0.33653 Eigenvalues --- 0.33655 0.33661 0.33666 0.33678 0.33689 Eigenvalues --- 0.33694 0.33706 0.33712 0.33716 0.33719 Eigenvalues --- 0.33724 0.33732 0.33736 0.33741 0.33744 Eigenvalues --- 0.33747 0.33753 0.33759 0.33766 0.33769 Eigenvalues --- 0.33774 0.33778 0.33790 0.33805 0.33814 Eigenvalues --- 0.33817 0.33825 0.33851 0.33881 0.33910 Eigenvalues --- 0.33914 0.33938 0.33970 0.33983 0.34005 Eigenvalues --- 0.34040 0.34094 0.34189 0.34208 0.34332 Eigenvalues --- 0.34359 0.34403 0.34411 0.34446 0.34455 Eigenvalues --- 0.34464 0.34468 0.34472 0.34474 0.34476 Eigenvalues --- 0.34480 0.34498 0.34524 0.34532 0.34540 Eigenvalues --- 0.34542 0.34578 0.34628 0.34755 0.34919 Eigenvalues --- 0.36309 0.37183 0.37530 0.38087 0.38479 Eigenvalues --- 0.38839 0.39126 0.39224 0.39558 0.39659 Eigenvalues --- 0.39831 0.40163 0.40394 0.40712 0.40864 Eigenvalues --- 0.41190 0.41610 0.42307 0.42346 0.42448 Eigenvalues --- 0.42568 0.42582 0.42768 0.43083 0.43523 Eigenvalues --- 0.43825 0.44078 0.44129 0.44208 0.44230 Eigenvalues --- 0.44309 0.44491 0.44565 0.44603 0.44642 Eigenvalues --- 0.44668 0.44675 0.44706 0.44736 0.45016 Eigenvalues --- 0.45155 0.45201 0.45265 0.45323 0.45332 Eigenvalues --- 0.45410 0.45443 0.45550 0.47044 0.47981 Eigenvalues --- 0.49788 0.57156 0.59647 0.64004 0.79093 Eigenvalues --- 0.83051 0.86698 0.92907 1.02046 1.06696 Eigenvalues --- 1.11588 1.24300 Eigenvalue 1 is 7.61D-05 Eigenvector: D111 D112 D113 D403 D114 1 0.27264 0.27174 0.26397 -0.26216 0.25862 D115 D406 D404 D405 D407 1 0.25771 -0.25740 -0.25668 -0.25356 -0.25192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.65231913D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.70D-08 SmlDif= 1.00D-05 RMS Error= 0.1255199821D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.54060 -0.07714 -0.42803 -0.36866 0.33324 Iteration 1 RMS(Cart)= 0.00080594 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.08D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60406 0.00000 0.00006 0.00000 0.00006 4.60412 R2 3.52480 0.00000 0.00003 0.00001 0.00004 3.52484 R3 3.53227 0.00000 -0.00001 0.00000 -0.00001 3.53226 R4 4.31908 -0.00001 -0.00008 -0.00007 -0.00014 4.31894 R5 4.30638 0.00000 0.00004 0.00004 0.00008 4.30647 R6 3.52237 0.00000 -0.00007 -0.00001 -0.00008 3.52229 R7 3.51698 0.00000 0.00003 0.00001 0.00004 3.51702 R8 4.74009 -0.00002 0.00003 -0.00013 -0.00010 4.73999 R9 2.68542 0.00001 -0.00001 0.00001 0.00000 2.68542 R10 2.67803 0.00000 0.00000 0.00001 0.00001 2.67804 R11 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R12 2.85701 0.00001 0.00000 0.00001 0.00001 2.85702 R13 2.06041 0.00000 0.00000 0.00000 -0.00001 2.06040 R14 2.63569 0.00000 0.00000 0.00000 -0.00001 2.63568 R15 2.64066 -0.00001 0.00000 0.00000 -0.00001 2.64065 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64235 0.00000 -0.00001 -0.00001 -0.00001 2.64234 R19 2.83983 0.00000 -0.00001 0.00000 -0.00001 2.83982 R20 2.07282 0.00000 0.00001 0.00000 0.00000 2.07283 R21 2.06921 0.00000 0.00001 0.00000 0.00001 2.06922 R22 2.06606 0.00001 0.00001 0.00000 0.00001 2.06607 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07366 0.00000 0.00001 0.00000 0.00000 2.07366 R25 2.07477 0.00000 0.00000 0.00000 0.00001 2.07478 R26 2.06383 0.00000 0.00000 -0.00001 -0.00001 2.06382 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07527 0.00000 0.00002 0.00001 0.00003 2.07530 R29 2.66572 0.00000 0.00002 0.00000 0.00002 2.66574 R30 2.69319 0.00001 0.00002 0.00002 0.00003 2.69322 R31 2.65302 0.00000 -0.00001 0.00000 -0.00001 2.65301 R32 2.84936 0.00001 -0.00001 0.00001 -0.00001 2.84935 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63205 -0.00001 -0.00001 -0.00001 -0.00002 2.63203 R35 2.64729 0.00000 -0.00001 0.00001 -0.00001 2.64728 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R38 2.63994 0.00000 0.00000 -0.00001 -0.00001 2.63993 R39 2.86073 0.00000 0.00000 0.00001 0.00001 2.86074 R40 2.06083 0.00000 0.00001 0.00000 0.00000 2.06083 R41 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R42 2.07419 0.00000 0.00001 0.00000 0.00000 2.07419 R43 2.07813 0.00000 0.00000 -0.00002 -0.00002 2.07812 R44 2.07751 0.00000 0.00001 0.00002 0.00003 2.07754 R45 2.07287 0.00000 0.00001 0.00000 0.00000 2.07287 R46 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R47 2.07200 0.00000 0.00001 0.00000 0.00001 2.07201 R48 2.07957 0.00000 0.00001 0.00000 0.00000 2.07957 R49 2.66686 0.00001 0.00001 0.00000 0.00001 2.66687 R50 2.69476 0.00001 0.00000 0.00002 0.00002 2.69478 R51 2.65139 0.00000 -0.00001 0.00000 -0.00001 2.65138 R52 2.84640 0.00000 0.00001 0.00000 0.00001 2.84641 R53 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R54 2.63369 0.00000 -0.00001 -0.00001 -0.00002 2.63367 R55 2.64629 0.00000 0.00000 0.00000 0.00000 2.64629 R56 2.85673 0.00000 0.00000 0.00000 0.00001 2.85674 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64190 -0.00001 -0.00001 -0.00001 -0.00002 2.64188 R59 2.86301 0.00000 -0.00001 0.00000 -0.00001 2.86300 R60 2.07590 0.00000 0.00001 0.00000 0.00001 2.07591 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06332 0.00000 0.00001 0.00000 0.00001 2.06333 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07600 0.00000 0.00000 0.00000 0.00001 2.07601 R65 2.07374 0.00000 0.00001 0.00000 0.00000 2.07374 R66 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R67 2.07307 0.00000 0.00001 0.00000 0.00001 2.07308 R68 2.07719 0.00000 0.00001 0.00000 0.00001 2.07720 R69 2.68998 0.00000 -0.00001 -0.00001 -0.00002 2.68996 R70 2.68618 0.00001 -0.00002 0.00001 -0.00001 2.68617 R71 2.64732 0.00000 -0.00001 0.00000 -0.00001 2.64731 R72 2.86284 0.00000 -0.00002 0.00000 -0.00002 2.86282 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63973 R75 2.63994 0.00000 0.00000 0.00000 0.00000 2.63994 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R78 2.64685 0.00000 0.00000 -0.00001 0.00000 2.64685 R79 2.85366 0.00000 -0.00001 0.00000 -0.00001 2.85365 R80 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 R81 2.07431 0.00000 0.00001 0.00000 0.00001 2.07432 R82 2.07517 0.00000 0.00002 0.00000 0.00002 2.07519 R83 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07481 0.00000 0.00001 0.00001 0.00001 2.07482 R86 2.07297 0.00000 0.00001 0.00000 0.00001 2.07298 R87 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R88 2.06712 0.00000 0.00001 0.00000 0.00000 2.06712 R89 2.07429 0.00000 0.00001 0.00000 0.00000 2.07429 R90 2.85641 0.00000 0.00000 0.00000 0.00000 2.85642 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07527 0.00000 0.00000 0.00000 0.00001 2.07528 R93 2.63541 0.00000 0.00001 0.00000 0.00001 2.63542 R94 2.64004 -0.00001 -0.00001 -0.00001 -0.00002 2.64002 R95 2.65263 0.00000 -0.00002 0.00000 -0.00002 2.65261 R96 2.06149 0.00000 0.00000 0.00000 0.00000 2.06148 R97 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R98 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R99 2.68686 0.00001 -0.00001 0.00001 0.00000 2.68686 R100 2.85772 0.00000 -0.00001 0.00000 0.00000 2.85772 R101 2.69963 -0.00001 0.00000 0.00000 0.00000 2.69963 R102 2.86434 0.00000 0.00000 0.00000 0.00000 2.86434 R103 3.50915 -0.00001 0.00001 -0.00001 0.00000 3.50915 R104 2.07611 0.00000 0.00000 -0.00001 -0.00001 2.07610 R105 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R106 2.06870 0.00000 0.00003 0.00001 0.00004 2.06874 R107 2.07493 0.00000 0.00001 0.00000 0.00001 2.07494 R108 2.07316 0.00000 0.00001 0.00000 0.00000 2.07317 R109 2.07773 0.00000 0.00000 0.00000 -0.00001 2.07772 R110 4.33401 0.00000 -0.00011 -0.00007 -0.00018 4.33383 R111 3.50473 0.00000 -0.00002 -0.00001 -0.00003 3.50469 R112 4.37265 -0.00002 0.00030 0.00000 0.00030 4.37295 R113 2.69101 0.00000 -0.00001 0.00000 -0.00001 2.69099 R114 2.68300 0.00000 0.00001 0.00000 0.00001 2.68301 R115 3.50652 0.00000 -0.00002 -0.00002 -0.00004 3.50647 R116 3.55396 0.00000 -0.00004 0.00001 -0.00003 3.55393 R117 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R118 2.85239 0.00001 0.00000 0.00001 0.00001 2.85239 R119 2.65127 0.00000 -0.00002 0.00000 -0.00002 2.65125 R120 2.85122 0.00001 0.00001 0.00001 0.00002 2.85123 R121 2.69371 0.00001 0.00000 0.00000 0.00000 2.69371 R122 2.68594 0.00001 0.00002 0.00001 0.00002 2.68596 R123 2.68731 0.00001 0.00001 0.00004 0.00005 2.68736 R124 2.69367 0.00001 -0.00002 0.00000 -0.00003 2.69364 R125 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R126 2.64320 0.00000 -0.00002 0.00000 -0.00002 2.64318 R127 2.06947 0.00000 0.00002 0.00000 0.00002 2.06949 R128 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 R129 2.07329 0.00000 -0.00001 0.00000 -0.00001 2.07328 R130 2.63645 0.00000 0.00001 0.00000 0.00001 2.63646 R131 2.06128 0.00000 0.00000 0.00000 0.00000 2.06127 R132 2.07288 0.00000 0.00002 0.00000 0.00001 2.07290 R133 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R134 2.06531 0.00000 0.00000 0.00000 0.00001 2.06532 R135 2.64158 0.00000 0.00001 0.00000 0.00001 2.64159 R136 2.85872 0.00001 -0.00001 0.00001 0.00000 2.85872 R137 2.65160 0.00001 -0.00002 0.00000 -0.00002 2.65158 R138 2.85857 0.00001 -0.00001 0.00001 0.00001 2.85858 R139 2.65162 0.00000 -0.00002 -0.00003 -0.00005 2.65157 R140 2.85169 0.00001 -0.00001 0.00000 -0.00001 2.85168 R141 2.64533 0.00000 0.00001 0.00002 0.00003 2.64536 R142 2.85312 0.00000 0.00001 0.00000 0.00002 2.85313 R143 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R144 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R145 2.63621 0.00000 -0.00002 -0.00001 -0.00003 2.63618 R146 2.07281 0.00000 0.00002 0.00000 0.00001 2.07282 R147 2.06910 0.00000 0.00001 0.00000 0.00000 2.06910 R148 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R149 2.63518 -0.00001 0.00001 0.00000 0.00001 2.63519 R150 2.06049 0.00000 0.00000 0.00000 0.00000 2.06048 R151 2.07019 0.00000 0.00001 0.00000 0.00001 2.07020 R152 2.07331 0.00000 0.00001 0.00000 0.00001 2.07331 R153 2.06740 0.00000 0.00000 0.00000 0.00001 2.06741 R154 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 R155 2.63468 -0.00001 0.00001 0.00001 0.00003 2.63471 R156 2.06456 0.00000 0.00001 0.00000 0.00000 2.06456 R157 2.07273 0.00000 0.00001 0.00000 0.00001 2.07274 R158 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R159 2.63527 -0.00001 -0.00001 -0.00003 -0.00004 2.63523 R160 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R161 2.06996 0.00000 0.00002 0.00000 0.00002 2.06998 R162 2.07213 0.00000 0.00001 0.00000 0.00001 2.07214 R163 2.07278 0.00000 -0.00001 -0.00001 -0.00002 2.07276 R164 2.07735 0.00000 0.00000 0.00000 0.00000 2.07736 R165 2.07913 0.00000 0.00001 0.00000 0.00001 2.07913 R166 2.07325 0.00000 0.00001 0.00000 0.00001 2.07326 R167 2.85346 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07462 0.00000 0.00001 0.00000 0.00001 2.07462 R171 2.07362 0.00000 0.00001 0.00000 0.00001 2.07363 R172 2.08011 0.00000 0.00001 0.00001 0.00001 2.08012 R173 2.07487 0.00000 0.00000 -0.00002 -0.00002 2.07485 R174 2.07358 0.00000 0.00001 0.00001 0.00002 2.07360 A1 2.39407 0.00000 -0.00006 -0.00001 -0.00007 2.39400 A2 1.65027 0.00000 -0.00002 -0.00001 -0.00003 1.65024 A3 1.56654 0.00000 0.00012 0.00000 0.00012 1.56666 A4 1.79975 0.00000 -0.00001 0.00000 -0.00001 1.79974 A5 1.77372 0.00000 -0.00003 0.00002 -0.00001 1.77371 A6 2.40805 0.00000 0.00000 0.00000 -0.00001 2.40804 A7 2.47153 -0.00002 0.00003 0.00000 0.00003 2.47156 A8 1.69481 0.00000 -0.00011 -0.00001 -0.00012 1.69469 A9 1.83923 0.00001 -0.00001 0.00001 0.00000 1.83923 A10 2.00965 0.00000 -0.00003 0.00000 -0.00003 2.00962 A11 1.42300 0.00000 -0.00002 -0.00002 -0.00004 1.42296 A12 2.12550 -0.00001 -0.00002 0.00000 -0.00002 2.12548 A13 2.08049 -0.00001 0.00001 0.00000 0.00001 2.08049 A14 2.11942 0.00001 0.00001 0.00002 0.00002 2.11944 A15 2.08168 0.00000 -0.00001 -0.00001 -0.00002 2.08166 A16 2.07248 0.00000 0.00003 0.00000 0.00003 2.07251 A17 2.17045 0.00000 -0.00002 0.00001 -0.00001 2.17044 A18 2.04017 0.00000 0.00000 -0.00001 -0.00001 2.04016 A19 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A20 2.14120 0.00000 -0.00002 0.00000 -0.00002 2.14118 A21 2.07950 0.00000 0.00002 0.00000 0.00002 2.07952 A22 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 A23 2.11583 0.00000 0.00000 0.00001 0.00001 2.11585 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D280 -2.02355 0.00000 0.00003 0.00001 0.00004 -2.02351 D281 2.81562 0.00000 0.00025 -0.00004 0.00021 2.81583 D282 -0.33917 0.00000 0.00016 0.00003 0.00019 -0.33898 D283 -1.07825 0.00000 0.00011 -0.00005 0.00006 -1.07819 D284 2.05015 0.00000 0.00002 0.00002 0.00004 2.05019 D285 0.06002 0.00000 0.00002 -0.00007 -0.00006 0.05996 D286 -3.08031 0.00000 0.00003 0.00006 0.00009 -3.08021 D287 -1.80094 0.00000 0.00003 -0.00008 -0.00005 -1.80099 D288 1.34191 0.00000 0.00005 0.00006 0.00010 1.34202 D289 2.16902 0.00000 0.00011 -0.00008 0.00002 2.16904 D290 -0.97131 0.00000 0.00012 0.00005 0.00017 -0.97113 D291 -3.13564 0.00000 0.00000 -0.00003 -0.00003 -3.13566 D292 0.00713 0.00000 0.00002 -0.00003 -0.00001 0.00712 D293 -0.00974 0.00000 -0.00004 0.00005 0.00001 -0.00973 D294 3.13302 0.00000 -0.00002 0.00005 0.00003 3.13305 D295 1.16088 0.00000 0.00018 0.00006 0.00024 1.16112 D296 -3.03158 0.00000 0.00019 0.00008 0.00026 -3.03132 D297 -0.91241 0.00000 0.00021 0.00008 0.00028 -0.91213 D298 -1.96460 0.00000 0.00022 -0.00002 0.00020 -1.96440 D299 0.12613 0.00000 0.00023 -0.00001 0.00022 0.12635 D300 2.24529 0.00000 0.00025 0.00000 0.00024 2.24553 D301 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D302 3.13077 0.00000 0.00000 0.00002 0.00002 3.13079 D303 -3.13363 0.00000 0.00002 -0.00003 -0.00001 -3.13365 D304 -0.00043 0.00000 0.00002 -0.00002 0.00001 -0.00042 D305 1.30824 0.00000 0.00009 0.00001 0.00010 1.30833 D306 -2.87036 0.00000 0.00007 0.00001 0.00007 -2.87029 D307 -0.77684 0.00000 0.00006 0.00001 0.00006 -0.77677 D308 -1.84421 0.00000 0.00007 0.00004 0.00011 -1.84410 D309 0.26038 0.00000 0.00005 0.00004 0.00009 0.26046 D310 2.35390 0.00000 0.00004 0.00004 0.00008 2.35398 D311 3.12266 0.00000 -0.00014 0.00008 -0.00007 3.12259 D312 -0.02547 0.00000 -0.00015 0.00003 -0.00012 -0.02559 D313 -0.00652 0.00000 -0.00006 0.00001 -0.00005 -0.00657 D314 3.12854 0.00000 -0.00007 -0.00003 -0.00010 3.12844 D315 3.12988 0.00000 0.00014 -0.00007 0.00007 3.12995 D316 -0.03967 0.00000 0.00009 -0.00004 0.00004 -0.03963 D317 -0.02526 0.00000 0.00005 0.00000 0.00005 -0.02520 D318 3.08838 0.00000 0.00000 0.00003 0.00003 3.08841 D319 3.11619 0.00000 -0.00001 0.00019 0.00018 3.11638 D320 -0.06236 0.00000 -0.00004 0.00013 0.00009 -0.06227 D321 -0.02667 0.00000 -0.00002 0.00006 0.00003 -0.02663 D322 3.07797 0.00000 -0.00006 -0.00001 -0.00006 3.07790 D323 3.13516 0.00000 0.00001 -0.00017 -0.00016 3.13499 D324 -0.05654 0.00000 0.00006 -0.00015 -0.00009 -0.05664 D325 -0.00523 0.00000 0.00002 -0.00004 -0.00002 -0.00526 D326 3.08625 0.00000 0.00007 -0.00002 0.00005 3.08630 D327 0.00923 0.00000 0.00000 0.00001 0.00001 0.00923 D328 -3.12690 0.00000 0.00003 -0.00002 0.00001 -3.12690 D329 -3.13118 0.00000 0.00001 0.00001 0.00002 -3.13116 D330 0.01587 0.00000 0.00005 -0.00002 0.00003 0.01590 D331 -0.01163 0.00000 -0.00001 0.00000 0.00000 -0.01163 D332 3.12446 0.00000 -0.00004 0.00003 0.00000 3.12446 D333 3.13840 0.00000 -0.00001 -0.00002 -0.00002 3.13838 D334 -0.00869 0.00000 -0.00004 0.00002 -0.00002 -0.00871 D335 3.13971 0.00000 0.00004 -0.00001 0.00003 3.13975 D336 0.03457 0.00000 0.00004 -0.00001 0.00003 0.03460 D337 0.00421 0.00000 0.00004 0.00003 0.00008 0.00429 D338 -3.10093 0.00000 0.00005 0.00003 0.00007 -3.10085 D339 1.19594 0.00000 0.00015 0.00019 0.00034 1.19628 D340 -2.97544 0.00000 0.00016 0.00021 0.00036 -2.97508 D341 -0.90666 0.00000 0.00016 0.00020 0.00036 -0.90631 D342 -1.95204 0.00000 0.00014 0.00015 0.00029 -1.95175 D343 0.15977 0.00000 0.00015 0.00016 0.00031 0.16008 D344 2.22854 0.00000 0.00015 0.00016 0.00031 2.22885 D345 0.03176 0.00000 -0.00001 -0.00001 -0.00003 0.03173 D346 -3.13342 0.00000 -0.00001 0.00000 -0.00001 -3.13342 D347 -3.08421 0.00000 0.00003 -0.00004 0.00000 -3.08421 D348 0.03380 0.00000 0.00004 -0.00002 0.00002 0.03382 D349 1.27540 0.00000 -0.00019 -0.00010 -0.00029 1.27511 D350 -2.91581 0.00000 -0.00018 -0.00008 -0.00026 -2.91607 D351 -0.82257 0.00000 -0.00019 -0.00009 -0.00028 -0.82285 D352 -1.89353 0.00000 -0.00024 -0.00007 -0.00032 -1.89385 D353 0.19844 0.00000 -0.00023 -0.00006 -0.00029 0.19816 D354 2.29168 0.00000 -0.00025 -0.00006 -0.00031 2.29137 D355 -3.13072 0.00000 0.00001 -0.00006 -0.00005 -3.13077 D356 0.03389 0.00000 0.00002 -0.00004 -0.00003 0.03387 D357 0.04486 0.00000 0.00004 -0.00001 0.00004 0.04490 D358 -3.07371 0.00000 0.00005 0.00001 0.00006 -3.07365 D359 1.00175 0.00000 0.00007 -0.00005 0.00003 1.00178 D360 3.09755 0.00000 0.00008 -0.00005 0.00003 3.09757 D361 -1.09046 0.00000 0.00007 -0.00005 0.00002 -1.09044 D362 -2.17580 0.00000 0.00004 -0.00011 -0.00006 -2.17586 D363 -0.08000 0.00000 0.00005 -0.00012 -0.00007 -0.08007 D364 2.01517 0.00000 0.00004 -0.00011 -0.00007 2.01510 D365 0.03280 0.00000 -0.00001 0.00001 0.00001 0.03280 D366 -3.14100 0.00000 0.00003 0.00002 0.00005 -3.14095 D367 -3.06223 0.00000 -0.00005 -0.00001 -0.00006 -3.06229 D368 0.04716 0.00000 -0.00002 0.00000 -0.00002 0.04714 D369 1.21877 0.00000 0.00047 0.00019 0.00065 1.21942 D370 -2.96001 0.00000 0.00045 0.00019 0.00064 -2.95937 D371 -0.88853 0.00000 0.00045 0.00017 0.00062 -0.88791 D372 -1.97156 0.00000 0.00052 0.00021 0.00072 -1.97084 D373 0.13284 0.00000 0.00050 0.00021 0.00071 0.13355 D374 2.20432 0.00000 0.00050 0.00019 0.00069 2.20501 D375 -0.92250 0.00000 0.00070 -0.00038 0.00032 -0.92218 D376 1.15534 0.00000 0.00072 -0.00039 0.00033 1.15567 D377 -3.02905 0.00000 0.00069 -0.00037 0.00032 -3.02873 D378 2.22477 0.00000 0.00074 -0.00041 0.00032 2.22509 D379 -1.98057 0.00000 0.00075 -0.00042 0.00033 -1.98024 D380 0.11822 0.00000 0.00072 -0.00040 0.00032 0.11854 D381 -0.02881 0.00000 0.00000 0.00000 0.00000 -0.02881 D382 3.07705 0.00000 0.00001 -0.00001 -0.00001 3.07704 D383 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D384 -0.02773 0.00000 0.00001 -0.00002 -0.00001 -0.02774 D385 -0.00507 0.00000 -0.00001 0.00001 0.00000 -0.00507 D386 -3.11079 0.00000 -0.00002 0.00002 0.00001 -3.11078 D387 -3.12291 0.00000 -0.00002 0.00000 -0.00002 -3.12293 D388 0.05456 0.00000 -0.00002 0.00001 -0.00001 0.05454 D389 -0.00748 0.00000 0.00000 0.00001 0.00001 -0.00747 D390 -3.12535 0.00000 0.00000 0.00008 0.00008 -3.12528 D391 -3.12587 0.00000 0.00000 0.00003 0.00004 -3.12583 D392 0.03944 0.00000 0.00000 0.00010 0.00010 0.03955 D393 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D394 3.09151 0.00000 0.00000 -0.00006 -0.00007 3.09144 D395 -3.13550 0.00000 -0.00004 0.00000 -0.00004 -3.13554 D396 -0.01757 0.00000 -0.00004 -0.00007 -0.00011 -0.01768 D397 -1.45042 0.00000 0.00025 -0.00038 -0.00013 -1.45055 D398 0.62916 0.00000 0.00025 -0.00038 -0.00013 0.62903 D399 2.74721 0.00000 0.00024 -0.00037 -0.00013 2.74708 D400 1.65410 0.00000 0.00026 -0.00040 -0.00014 1.65397 D401 -2.54951 0.00000 0.00026 -0.00040 -0.00013 -2.54964 D402 -0.43146 0.00000 0.00025 -0.00038 -0.00014 -0.43160 D403 1.69932 0.00000 -0.00114 -0.00299 -0.00412 1.69520 D404 -2.50364 0.00000 -0.00111 -0.00292 -0.00403 -2.50768 D405 -0.38946 0.00000 -0.00111 -0.00289 -0.00400 -0.39346 D406 -1.41765 0.00000 -0.00114 -0.00292 -0.00405 -1.42170 D407 0.66258 0.00000 -0.00111 -0.00285 -0.00396 0.65861 D408 2.77676 0.00000 -0.00111 -0.00282 -0.00393 2.77283 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007078 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-7.018936D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 13:22:08 2016, MaxMem= 2147483648 cpu: 92.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.61D-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 15 0 -0.512768 0.138703 1.698946 2 15 0 3.397419 0.737533 1.252607 3 14 0 1.678187 -0.751835 1.113551 4 6 0 -1.194778 1.687786 2.482790 5 6 0 -2.513115 1.673907 3.013082 6 6 0 -3.042754 2.863161 3.535213 7 1 0 -4.059409 2.844632 3.928736 8 6 0 -2.329185 4.061414 3.552930 9 6 0 -1.033340 4.052397 3.030091 10 1 0 -0.448399 4.972459 3.029412 11 6 0 -0.455499 2.896767 2.495527 12 6 0 -3.408750 0.456205 3.041035 13 1 0 -3.129588 -0.227556 3.852030 14 1 0 -4.450373 0.760940 3.186471 15 1 0 -3.360776 -0.109246 2.106528 16 6 0 -2.947755 5.333833 4.083637 17 1 0 -3.363022 5.937608 3.262300 18 1 0 -3.765365 5.116206 4.782419 19 1 0 -2.201360 5.952008 4.599577 20 6 0 0.942651 2.982918 1.951402 21 1 0 0.990189 2.568755 0.941974 22 1 0 1.294221 4.019811 1.917073 23 1 0 1.641116 2.404944 2.571190 24 6 0 -0.870740 -1.176770 2.977721 25 6 0 -1.695975 -2.298816 2.754274 26 6 0 -1.823936 -3.264430 3.765307 27 1 0 -2.460557 -4.130210 3.578011 28 6 0 -1.166730 -3.153647 4.988304 29 6 0 -0.351387 -2.033010 5.192889 30 1 0 0.180356 -1.925116 6.139101 31 6 0 -0.181913 -1.046330 4.218556 32 6 0 -2.487093 -2.527579 1.491222 33 1 0 -2.128656 -1.926708 0.654704 34 1 0 -2.440446 -3.582501 1.195551 35 1 0 -3.543679 -2.272557 1.644034 36 6 0 -1.310767 -4.208676 6.061003 37 1 0 -0.341527 -4.678545 6.282629 38 1 0 -1.679330 -3.769607 6.999102 39 1 0 -2.009490 -4.995567 5.751461 40 6 0 0.739268 0.113089 4.533006 41 1 0 0.195158 1.065962 4.555099 42 1 0 1.217180 -0.036440 5.508436 43 1 0 1.535478 0.214977 3.780221 44 6 0 3.932766 2.412630 0.634836 45 6 0 3.318113 3.162021 -0.390949 46 6 0 3.777447 4.456697 -0.676210 47 1 0 3.288693 5.019314 -1.473576 48 6 0 4.846413 5.033572 0.007065 49 6 0 5.466844 4.271346 1.004601 50 1 0 6.313524 4.693003 1.548426 51 6 0 5.031382 2.986008 1.340383 52 6 0 2.213359 2.626865 -1.263837 53 1 0 1.359145 3.317414 -1.278498 54 1 0 2.566956 2.514538 -2.297695 55 1 0 1.851842 1.651633 -0.931561 56 6 0 5.314312 6.437849 -0.300146 57 1 0 4.963943 7.146351 0.465972 58 1 0 6.411224 6.495534 -0.318301 59 1 0 4.932608 6.779464 -1.270627 60 6 0 5.765506 2.253307 2.444708 61 1 0 6.238186 1.333799 2.073886 62 1 0 6.543342 2.895021 2.876727 63 1 0 5.073774 1.949447 3.243104 64 6 0 4.755539 -0.431309 0.749493 65 6 0 5.182756 -1.406628 1.694210 66 6 0 6.168526 -2.333117 1.330368 67 1 0 6.479836 -3.078603 2.063286 68 6 0 6.772900 -2.321240 0.071049 69 6 0 6.377471 -1.329196 -0.829557 70 1 0 6.847363 -1.286059 -1.813199 71 6 0 5.385102 -0.389081 -0.524246 72 6 0 4.626883 -1.483528 3.101382 73 1 0 3.587662 -1.839723 3.102978 74 1 0 5.231077 -2.166374 3.712591 75 1 0 4.617351 -0.491262 3.571739 76 6 0 7.804733 -3.357474 -0.311888 77 1 0 8.349368 -3.720490 0.569495 78 1 0 7.328725 -4.229700 -0.786694 79 1 0 8.531405 -2.949927 -1.026970 80 6 0 5.038663 0.628618 -1.584732 81 1 0 5.410676 1.625300 -1.317177 82 1 0 5.477922 0.336781 -2.544426 83 1 0 3.956085 0.708820 -1.719477 84 1 0 -5.157929 6.364398 -3.402441 85 6 0 -5.278533 5.477584 -4.037967 86 6 0 -4.715331 4.245419 -3.367624 87 1 0 -4.763333 5.678910 -4.989904 88 1 0 -6.346021 5.353551 -4.264043 89 6 0 -3.736525 4.340834 -2.378809 90 6 0 -5.145735 2.965864 -3.727076 91 6 0 -3.180347 3.217751 -1.746572 92 1 0 -3.400572 5.329929 -2.064380 93 1 0 -5.917730 2.857403 -4.490064 94 6 0 -4.613348 1.810257 -3.146263 95 6 0 -3.610110 1.919315 -2.135090 96 6 0 -2.170858 3.502279 -0.657149 97 6 0 -5.152491 0.477323 -3.625932 98 15 0 -2.983446 0.279754 -1.528918 99 1 0 -1.140441 3.338224 -1.001102 100 1 0 -2.254443 4.545830 -0.327661 101 1 0 -2.305248 2.865082 0.222824 102 1 0 -5.704878 -0.044585 -2.833398 103 1 0 -5.826321 0.623605 -4.479233 104 1 0 -4.335571 -0.192395 -3.930866 105 14 0 -0.940324 0.515797 -0.514293 106 6 0 -4.394872 -0.465525 -0.584466 107 15 0 0.501268 -1.212327 -1.053090 108 6 0 -4.663640 -1.847336 -0.799350 109 6 0 -5.258391 0.272041 0.267667 110 6 0 1.654110 -0.873468 -2.467013 111 6 0 -0.082720 -2.967983 -1.390011 112 6 0 -5.746133 -2.451753 -0.154022 113 6 0 -3.802204 -2.705511 -1.693676 114 6 0 -6.332670 -0.382704 0.888631 115 6 0 -5.078463 1.741056 0.561129 116 6 0 2.801106 -1.714628 -2.560610 117 6 0 1.458168 0.138515 -3.445649 118 6 0 0.046236 -4.028163 -0.451006 119 6 0 -0.683080 -3.246728 -2.652420 120 1 0 -5.930187 -3.512729 -0.328741 121 6 0 -6.593912 -1.740316 0.701266 122 1 0 -2.796243 -2.831954 -1.279723 123 1 0 -4.240206 -3.704117 -1.813058 124 1 0 -3.676886 -2.250279 -2.684010 125 1 0 -6.981047 0.195244 1.548466 126 1 0 -5.386682 2.363697 -0.287737 127 1 0 -5.673122 2.029688 1.436268 128 1 0 -4.032104 1.978974 0.768493 129 6 0 3.700986 -1.531122 -3.614451 130 6 0 3.121859 -2.811911 -1.569874 131 6 0 2.418335 0.296569 -4.456563 132 6 0 0.257928 1.057022 -3.509006 133 6 0 -0.447067 -5.299802 -0.780277 134 6 0 0.728865 -3.903148 0.888997 135 6 0 -1.121052 -4.545462 -2.937189 136 6 0 -0.941756 -2.199429 -3.708727 137 6 0 -7.745360 -2.426899 1.399419 138 1 0 4.572954 -2.182541 -3.668529 139 6 0 3.541715 -0.522496 -4.564899 140 1 0 2.402758 -3.637433 -1.637543 141 1 0 4.128265 -3.202328 -1.753099 142 1 0 3.106727 -2.439397 -0.538126 143 1 0 2.262407 1.080867 -5.197811 144 1 0 0.279560 1.813377 -2.716800 145 1 0 0.236753 1.580226 -4.473137 146 1 0 -0.686585 0.514998 -3.404126 147 1 0 -0.348281 -6.097310 -0.043574 148 6 0 -1.029714 -5.586640 -2.014017 149 1 0 0.292563 -3.122498 1.516555 150 1 0 0.654871 -4.847857 1.441375 151 1 0 1.790733 -3.656290 0.772784 152 1 0 -1.576493 -4.734343 -3.909611 153 1 0 -0.014129 -1.833129 -4.161715 154 1 0 -1.572108 -2.614953 -4.503947 155 1 0 -1.473672 -1.344661 -3.273375 156 1 0 -8.379430 -2.964933 0.680453 157 1 0 -7.381056 -3.167667 2.126775 158 1 0 -8.371408 -1.704047 1.937217 159 6 0 4.575774 -0.299393 -5.642400 160 6 0 -1.570103 -6.961569 -2.329577 161 1 0 5.403242 0.318836 -5.260666 162 1 0 5.006845 -1.250013 -5.982634 163 1 0 4.145569 0.220522 -6.507684 164 1 0 -2.656965 -7.001707 -2.159930 165 1 0 -1.393631 -7.225216 -3.380703 166 1 0 -1.105624 -7.726319 -1.694370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304724 0.0219831 0.0205944 Leave Link 202 at Thu May 12 13:22:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4184701895 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= 166 NActive= 166 NUniq= 166 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= -0.4561614149 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.9623087746 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 13:22:21 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.35D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851397650 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 13:38:45 2016, MaxMem= 2147483648 cpu: 7800.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 13:38:54 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000042 -0.000039 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 May 12 13:39:21 2016, MaxMem= 2147483648 cpu: 204.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801569815 DIIS: error= 3.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801569815 IErMin= 1 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.80D-04 OVMax= 4.40D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 E= -4739.89802267239 Delta-E= -0.000006974249 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802267239 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-02 0.100D+01 Coeff: -0.238D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.31D-05 DE=-6.97D-06 OVMax= 9.97D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 9.88D-01 E= -4739.89802258466 Delta-E= 0.000000087737 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802267239 IErMin= 2 ErrMin= 1.78D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.734D+00 0.270D+00 Coeff: -0.398D-02 0.734D+00 0.270D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.71D-05 DE= 8.77D-08 OVMax= 8.90D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 9.96D-01 2.47D-01 E= -4739.89802268206 Delta-E= -0.000000097407 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802268206 IErMin= 4 ErrMin= 8.80D-07 ErrMax= 8.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.398D+00 0.200D+00 0.404D+00 Coeff: -0.244D-02 0.398D+00 0.200D+00 0.404D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=7.84D-06 DE=-9.74D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 9.96D-01 3.10D-01 4.27D-01 E= -4739.89802268914 Delta-E= -0.000000007080 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802268914 IErMin= 5 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.169D+00 0.102D+00 0.305D+00 0.425D+00 Coeff: -0.109D-02 0.169D+00 0.102D+00 0.305D+00 0.425D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.50D-06 DE=-7.08D-09 OVMax= 8.45D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.96D-01 3.00D-01 5.00D-01 4.57D-01 E= -4739.89802268750 Delta-E= 0.000000001641 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.89802268914 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.431D-01 0.355D-01 0.146D+00 0.323D+00 0.453D+00 Coeff: -0.306D-03 0.431D-01 0.355D-01 0.146D+00 0.323D+00 0.453D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.76D-09 MaxDP=1.65D-06 DE= 1.64D-09 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.71D-09 CP: 1.00D+00 9.96D-01 3.08D-01 4.99D-01 5.75D-01 CP: 4.27D-01 E= -4739.89802268929 Delta-E= -0.000000001786 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802268929 IErMin= 7 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04 0.592D-02 0.107D-01 0.621D-01 0.175D+00 0.342D+00 Coeff-Com: 0.404D+00 Coeff: -0.633D-04 0.592D-02 0.107D-01 0.621D-01 0.175D+00 0.342D+00 Coeff: 0.404D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=5.54D-07 DE=-1.79D-09 OVMax= 1.55D-06 SCF Done: E(RB97D) = -4739.89802269 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0031 KE= 4.725050282880D+03 PE=-4.486271153789D+04 EE= 1.852680092354D+04 Leave Link 502 at Thu May 12 13:48:58 2016, MaxMem= 2147483648 cpu: 4548.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 13:49:06 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 13:49:06 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 13:51:53 2016, MaxMem= 2147483648 cpu: 1332.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.57946833D-01-4.23292910D-01-1.02539345D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003595 0.000003355 0.000009542 2 15 0.000006174 -0.000020623 0.000008514 3 14 -0.000019596 -0.000004796 -0.000019881 4 6 0.000010698 0.000001277 -0.000004251 5 6 -0.000010992 -0.000006553 0.000000871 6 6 0.000001691 0.000002529 -0.000000457 7 1 0.000003388 0.000003453 -0.000001814 8 6 0.000006711 0.000002774 -0.000004931 9 6 -0.000005634 0.000007940 -0.000001390 10 1 0.000001908 -0.000001623 0.000001752 11 6 -0.000002347 0.000001642 0.000006034 12 6 -0.000001196 0.000001325 0.000013547 13 1 -0.000002396 0.000006067 -0.000007178 14 1 0.000001102 -0.000000480 -0.000002435 15 1 0.000001078 -0.000005951 -0.000004621 16 6 0.000003909 -0.000001396 0.000000194 17 1 0.000001304 0.000001360 0.000000973 18 1 0.000001562 0.000005265 -0.000000868 19 1 0.000000638 0.000002132 -0.000001725 20 6 0.000000941 -0.000006633 0.000006441 21 1 0.000002928 0.000004231 -0.000000804 22 1 0.000006253 -0.000001864 -0.000004220 23 1 0.000000553 0.000000077 -0.000005986 24 6 0.000003330 -0.000009121 -0.000009444 25 6 0.000006176 0.000011267 0.000013460 26 6 -0.000005745 -0.000000679 0.000010758 27 1 -0.000002044 0.000002276 -0.000001324 28 6 -0.000006266 -0.000008486 -0.000004029 29 6 0.000001382 0.000005742 -0.000005683 30 1 -0.000001800 -0.000001507 -0.000000831 31 6 0.000003219 -0.000002198 0.000008283 32 6 -0.000004832 0.000008137 -0.000003797 33 1 -0.000004781 -0.000002162 -0.000006077 34 1 0.000001882 0.000001115 -0.000006481 35 1 0.000002747 -0.000001954 0.000001245 36 6 -0.000001908 0.000002763 -0.000000968 37 1 -0.000003405 0.000001127 0.000002575 38 1 -0.000001769 -0.000000695 -0.000000278 39 1 -0.000000494 0.000001260 0.000002060 40 6 -0.000000942 0.000007194 0.000001326 41 1 0.000006249 -0.000002220 -0.000001312 42 1 -0.000001491 0.000003529 -0.000001190 43 1 -0.000005188 -0.000003941 0.000000697 44 6 -0.000008828 -0.000003697 0.000005125 45 6 0.000006296 0.000000619 0.000003008 46 6 0.000001023 -0.000001503 -0.000005913 47 1 0.000002659 -0.000002548 0.000001069 48 6 0.000002514 0.000000377 0.000000229 49 6 0.000000361 -0.000003374 0.000000108 50 1 0.000001352 -0.000003251 -0.000001092 51 6 0.000003598 0.000009366 -0.000004788 52 6 0.000000159 -0.000003196 0.000000619 53 1 0.000001956 -0.000003320 0.000000649 54 1 0.000000018 -0.000000471 -0.000000615 55 1 0.000002460 0.000001651 -0.000003533 56 6 0.000001981 -0.000005885 -0.000000702 57 1 0.000003663 -0.000000547 -0.000002594 58 1 0.000001277 -0.000000482 -0.000000092 59 1 0.000004194 -0.000000443 0.000000516 60 6 0.000003898 -0.000003003 -0.000001674 61 1 0.000000238 -0.000000778 0.000003340 62 1 0.000000993 -0.000005805 0.000001991 63 1 0.000002700 -0.000000779 -0.000000646 64 6 -0.000005490 0.000010842 -0.000001287 65 6 0.000002739 -0.000007261 -0.000004720 66 6 0.000001037 -0.000004154 0.000000837 67 1 -0.000000680 -0.000000105 -0.000000309 68 6 -0.000002500 -0.000002004 -0.000001696 69 6 0.000002254 -0.000004606 0.000001562 70 1 -0.000001565 -0.000003434 0.000002320 71 6 0.000001082 -0.000005633 -0.000003404 72 6 -0.000002830 0.000002021 0.000003723 73 1 0.000001300 -0.000000193 -0.000000055 74 1 -0.000004913 -0.000000176 0.000001436 75 1 0.000000358 -0.000003118 0.000002062 76 6 -0.000002205 0.000000843 0.000001690 77 1 -0.000001639 -0.000004150 -0.000002051 78 1 -0.000000253 -0.000003224 0.000000546 79 1 -0.000000762 -0.000006559 0.000000689 80 6 0.000006794 0.000002448 -0.000002183 81 1 -0.000002515 -0.000007190 -0.000002287 82 1 -0.000001382 -0.000000380 -0.000000152 83 1 0.000001534 -0.000001733 -0.000001769 84 1 0.000001410 0.000002084 -0.000002960 85 6 0.000001551 -0.000000559 0.000002709 86 6 -0.000000720 -0.000000517 -0.000002153 87 1 0.000001370 0.000002656 0.000000130 88 1 0.000003363 0.000004028 -0.000002119 89 6 0.000003355 0.000005157 -0.000001607 90 6 0.000001512 0.000010216 -0.000002326 91 6 0.000003215 0.000005265 0.000003980 92 1 0.000000923 -0.000000795 -0.000002725 93 1 0.000002475 0.000002106 0.000001256 94 6 0.000003698 0.000001904 0.000004394 95 6 -0.000007607 -0.000014900 -0.000009788 96 6 0.000004859 0.000001434 -0.000001445 97 6 -0.000000349 0.000003199 0.000000774 98 15 -0.000001981 0.000008309 0.000005103 99 1 -0.000002683 0.000000152 0.000001902 100 1 0.000004267 -0.000001108 0.000001091 101 1 0.000000575 0.000003583 0.000002987 102 1 0.000001328 0.000000846 -0.000000218 103 1 0.000001520 -0.000002059 0.000001620 104 1 -0.000001629 -0.000000277 0.000000903 105 14 0.000041717 -0.000021905 -0.000009169 106 6 -0.000005391 -0.000000715 0.000000251 107 15 -0.000023006 0.000030530 0.000015607 108 6 -0.000004225 0.000003791 0.000007816 109 6 0.000007059 -0.000001904 -0.000000483 110 6 0.000004394 0.000002143 -0.000002719 111 6 0.000003999 0.000009908 0.000013964 112 6 -0.000006995 0.000001586 -0.000008344 113 6 0.000006806 0.000000546 0.000007057 114 6 -0.000001756 -0.000003531 0.000004969 115 6 -0.000005898 0.000011745 -0.000008513 116 6 0.000010798 -0.000003071 -0.000008907 117 6 -0.000009367 -0.000009219 0.000010121 118 6 -0.000006687 -0.000005844 -0.000009664 119 6 0.000001061 0.000001438 -0.000006666 120 1 -0.000001310 0.000004841 0.000000236 121 6 -0.000001470 0.000004519 0.000001210 122 1 -0.000006234 0.000000087 -0.000002360 123 1 0.000002016 0.000001636 -0.000001302 124 1 -0.000000485 0.000000949 -0.000004962 125 1 0.000000364 0.000001748 -0.000002768 126 1 0.000004532 -0.000000372 0.000007262 127 1 0.000001826 0.000003638 -0.000000773 128 1 0.000001446 0.000001123 0.000000214 129 6 0.000000840 -0.000000176 0.000006394 130 6 -0.000007528 -0.000012710 -0.000001129 131 6 0.000012884 -0.000004164 -0.000005795 132 6 -0.000000098 0.000013228 0.000000827 133 6 -0.000006630 -0.000004191 0.000000111 134 6 -0.000004589 -0.000003276 0.000005840 135 6 0.000004855 -0.000002849 0.000000898 136 6 -0.000001123 -0.000001342 -0.000000949 137 6 -0.000001104 0.000006262 -0.000002939 138 1 -0.000002665 -0.000001337 0.000000456 139 6 -0.000007181 0.000011228 -0.000003651 140 1 0.000003030 0.000004425 0.000002419 141 1 -0.000004086 -0.000000484 0.000004172 142 1 -0.000000496 0.000000482 0.000003016 143 1 0.000001415 -0.000003739 -0.000000105 144 1 0.000000782 -0.000004489 -0.000006197 145 1 -0.000002384 -0.000002441 0.000003848 146 1 -0.000001228 0.000001235 -0.000002144 147 1 -0.000000749 0.000000996 -0.000001431 148 6 -0.000003588 0.000000180 -0.000000679 149 1 -0.000000017 0.000000452 -0.000001688 150 1 -0.000001451 0.000003706 0.000002529 151 1 -0.000000266 -0.000001112 0.000003415 152 1 -0.000003428 -0.000001007 0.000004400 153 1 -0.000004136 -0.000001981 0.000001813 154 1 -0.000000081 0.000004757 -0.000000328 155 1 -0.000002127 -0.000001694 0.000000100 156 1 0.000000785 0.000001852 0.000003194 157 1 -0.000002735 0.000005196 0.000002456 158 1 -0.000001944 0.000001102 -0.000000149 159 6 -0.000004139 -0.000006480 -0.000001401 160 6 0.000000600 0.000001936 -0.000001229 161 1 -0.000000088 -0.000004411 0.000001167 162 1 0.000000695 -0.000000234 -0.000001863 163 1 0.000003464 -0.000002064 0.000000850 164 1 -0.000001427 -0.000000437 0.000002920 165 1 -0.000006271 -0.000000387 0.000002270 166 1 -0.000003718 -0.000000541 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041717 RMS 0.000005261 Leave Link 716 at Thu May 12 13:52:09 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000033649 RMS 0.000003736 Search for a local minimum. Step number 47 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37362D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 8.45D-08 DEPred=-7.02D-08 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.43D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 1 ITU= 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00053 0.00171 0.00278 0.00453 Eigenvalues --- 0.00530 0.00539 0.00545 0.00560 0.00568 Eigenvalues --- 0.00577 0.00578 0.00579 0.00584 0.00585 Eigenvalues --- 0.00591 0.00591 0.00595 0.00601 0.00617 Eigenvalues --- 0.00620 0.00626 0.00639 0.00676 0.00852 Eigenvalues --- 0.00943 0.01100 0.01143 0.01174 0.01201 Eigenvalues --- 0.01208 0.01212 0.01237 0.01252 0.01255 Eigenvalues --- 0.01261 0.01282 0.01289 0.01296 0.01321 Eigenvalues --- 0.01351 0.01380 0.01401 0.01404 0.01414 Eigenvalues --- 0.01443 0.01445 0.01451 0.01464 0.01470 Eigenvalues --- 0.01474 0.01477 0.01491 0.01510 0.01532 Eigenvalues --- 0.01623 0.01654 0.01709 0.01752 0.01759 Eigenvalues --- 0.01789 0.01828 0.01889 0.01902 0.01904 Eigenvalues --- 0.01912 0.01932 0.01947 0.01958 0.01969 Eigenvalues --- 0.02019 0.02024 0.02028 0.02029 0.02030 Eigenvalues --- 0.02031 0.02032 0.02034 0.02035 0.02036 Eigenvalues --- 0.02036 0.02040 0.02043 0.02048 0.02050 Eigenvalues --- 0.02051 0.02054 0.02057 0.02061 0.02063 Eigenvalues --- 0.02064 0.02072 0.02074 0.02079 0.02100 Eigenvalues --- 0.02135 0.02343 0.02630 0.03139 0.03260 Eigenvalues --- 0.03514 0.03672 0.04035 0.04228 0.04661 Eigenvalues --- 0.05061 0.05595 0.06155 0.06498 0.06652 Eigenvalues --- 0.06906 0.06936 0.06965 0.06993 0.06997 Eigenvalues --- 0.07036 0.07051 0.07052 0.07053 0.07055 Eigenvalues --- 0.07062 0.07064 0.07066 0.07066 0.07069 Eigenvalues --- 0.07070 0.07084 0.07088 0.07097 0.07106 Eigenvalues --- 0.07109 0.07115 0.07126 0.07132 0.07140 Eigenvalues --- 0.07146 0.07148 0.07149 0.07150 0.07155 Eigenvalues --- 0.07159 0.07162 0.07164 0.07169 0.07177 Eigenvalues --- 0.07183 0.07187 0.07197 0.07207 0.07212 Eigenvalues --- 0.07217 0.07228 0.07259 0.07262 0.07314 Eigenvalues --- 0.07377 0.07477 0.07518 0.07764 0.08346 Eigenvalues --- 0.08832 0.09931 0.10773 0.11264 0.11902 Eigenvalues --- 0.12187 0.12493 0.13392 0.14450 0.15380 Eigenvalues --- 0.15663 0.15709 0.15820 0.15916 0.15951 Eigenvalues --- 0.15975 0.15979 0.15986 0.15991 0.15991 Eigenvalues --- 0.15993 0.15994 0.15996 0.15996 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16002 Eigenvalues --- 0.16005 0.16006 0.16006 0.16007 0.16009 Eigenvalues --- 0.16011 0.16011 0.16019 0.16024 0.16032 Eigenvalues --- 0.16037 0.16056 0.16075 0.16102 0.16128 Eigenvalues --- 0.16148 0.16178 0.16264 0.16305 0.16515 Eigenvalues --- 0.16575 0.16960 0.17142 0.18304 0.18425 Eigenvalues --- 0.19462 0.20847 0.21104 0.21210 0.21421 Eigenvalues --- 0.21740 0.21790 0.21976 0.22345 0.23215 Eigenvalues --- 0.23377 0.23436 0.23457 0.23463 0.23466 Eigenvalues --- 0.23473 0.23478 0.23482 0.23488 0.23489 Eigenvalues --- 0.23497 0.23503 0.23507 0.23528 0.23553 Eigenvalues --- 0.23791 0.24047 0.24256 0.24565 0.24773 Eigenvalues --- 0.24887 0.24898 0.24928 0.24953 0.24963 Eigenvalues --- 0.24978 0.24984 0.24987 0.24991 0.24995 Eigenvalues --- 0.24997 0.24997 0.24998 0.25000 0.25020 Eigenvalues --- 0.25044 0.25104 0.25125 0.25274 0.25355 Eigenvalues --- 0.25427 0.25553 0.26242 0.27117 0.27941 Eigenvalues --- 0.28977 0.29197 0.29970 0.30292 0.30525 Eigenvalues --- 0.30592 0.30623 0.30628 0.30771 0.30813 Eigenvalues --- 0.30852 0.30925 0.30931 0.30938 0.30943 Eigenvalues --- 0.30949 0.30967 0.30982 0.31024 0.31062 Eigenvalues --- 0.31092 0.31164 0.31264 0.31421 0.31569 Eigenvalues --- 0.32194 0.32204 0.32589 0.32787 0.33282 Eigenvalues --- 0.33301 0.33314 0.33329 0.33337 0.33343 Eigenvalues --- 0.33362 0.33378 0.33421 0.33445 0.33479 Eigenvalues --- 0.33504 0.33506 0.33526 0.33568 0.33574 Eigenvalues --- 0.33582 0.33587 0.33599 0.33613 0.33620 Eigenvalues --- 0.33622 0.33640 0.33647 0.33652 0.33653 Eigenvalues --- 0.33655 0.33666 0.33668 0.33678 0.33691 Eigenvalues --- 0.33696 0.33707 0.33712 0.33716 0.33718 Eigenvalues --- 0.33724 0.33733 0.33737 0.33740 0.33745 Eigenvalues --- 0.33747 0.33753 0.33759 0.33766 0.33768 Eigenvalues --- 0.33773 0.33778 0.33790 0.33804 0.33813 Eigenvalues --- 0.33817 0.33828 0.33858 0.33874 0.33906 Eigenvalues --- 0.33914 0.33938 0.33974 0.33987 0.33994 Eigenvalues --- 0.34039 0.34095 0.34194 0.34232 0.34340 Eigenvalues --- 0.34347 0.34408 0.34416 0.34447 0.34455 Eigenvalues --- 0.34463 0.34468 0.34472 0.34474 0.34476 Eigenvalues --- 0.34480 0.34499 0.34525 0.34532 0.34540 Eigenvalues --- 0.34542 0.34585 0.34725 0.34829 0.34872 Eigenvalues --- 0.36510 0.37342 0.37689 0.38082 0.38467 Eigenvalues --- 0.38740 0.39132 0.39205 0.39561 0.39670 Eigenvalues --- 0.39869 0.40309 0.40385 0.40733 0.40765 Eigenvalues --- 0.41427 0.41576 0.42310 0.42336 0.42478 Eigenvalues --- 0.42566 0.42595 0.42770 0.43024 0.43531 Eigenvalues --- 0.43802 0.44080 0.44144 0.44209 0.44232 Eigenvalues --- 0.44318 0.44491 0.44546 0.44601 0.44647 Eigenvalues --- 0.44664 0.44676 0.44710 0.44732 0.45070 Eigenvalues --- 0.45160 0.45228 0.45267 0.45322 0.45336 Eigenvalues --- 0.45426 0.45441 0.45718 0.46782 0.47367 Eigenvalues --- 0.50523 0.57405 0.61036 0.64290 0.79629 Eigenvalues --- 0.82631 0.87506 0.89411 1.01555 1.06748 Eigenvalues --- 1.10429 1.23410 Eigenvalue 1 is 7.21D-05 Eigenvector: D111 D112 D403 D113 D406 1 0.27357 0.27268 -0.26605 0.26486 -0.26142 D404 D114 D115 D405 D407 1 -0.26049 0.25984 0.25895 -0.25730 -0.25586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.99331179D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.06D-09 SmlDif= 1.00D-05 RMS Error= 0.1077422962D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.24479 0.21253 -0.46483 -0.33248 0.34000 Iteration 1 RMS(Cart)= 0.00066295 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.22D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60412 0.00000 0.00003 0.00001 0.00004 4.60416 R2 3.52484 -0.00001 0.00001 0.00000 0.00001 3.52485 R3 3.53226 0.00000 -0.00002 0.00000 -0.00001 3.53225 R4 4.31894 -0.00001 -0.00007 -0.00003 -0.00010 4.31884 R5 4.30647 0.00001 0.00005 0.00005 0.00011 4.30657 R6 3.52229 0.00001 -0.00003 -0.00001 -0.00004 3.52225 R7 3.51702 0.00000 0.00002 0.00000 0.00002 3.51704 R8 4.73999 -0.00002 -0.00011 -0.00009 -0.00020 4.73979 R9 2.68542 0.00001 0.00001 0.00000 0.00001 2.68543 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65065 0.00000 0.00000 0.00001 0.00001 2.65066 R12 2.85702 0.00001 0.00001 0.00000 0.00001 2.85703 R13 2.06040 0.00000 0.00000 0.00000 -0.00001 2.06039 R14 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R15 2.64065 0.00000 -0.00001 0.00000 -0.00001 2.64065 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06030 R18 2.64234 0.00000 0.00000 0.00000 -0.00001 2.64233 R19 2.83982 0.00001 0.00000 0.00000 0.00000 2.83982 R20 2.07283 -0.00001 0.00000 -0.00001 -0.00001 2.07282 R21 2.06922 0.00000 0.00001 0.00000 0.00001 2.06923 R22 2.06607 0.00001 0.00001 0.00001 0.00002 2.06609 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07366 0.00000 0.00000 0.00000 0.00001 2.07367 R25 2.07478 0.00000 0.00000 0.00000 0.00001 2.07479 R26 2.06382 0.00000 0.00000 0.00000 0.00001 2.06382 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07530 0.00000 0.00001 0.00000 0.00001 2.07531 R29 2.66574 -0.00001 0.00000 0.00000 0.00000 2.66574 R30 2.69322 0.00000 0.00003 0.00002 0.00005 2.69327 R31 2.65301 0.00000 0.00000 0.00001 0.00000 2.65301 R32 2.84935 0.00001 0.00000 0.00001 0.00001 2.84936 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63203 0.00000 -0.00001 -0.00001 -0.00002 2.63200 R35 2.64728 0.00001 0.00000 0.00001 0.00001 2.64729 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06120 0.00000 0.00000 0.00000 0.00000 2.06119 R38 2.63993 0.00000 -0.00001 -0.00001 -0.00001 2.63992 R39 2.86074 0.00000 0.00001 0.00000 0.00001 2.86075 R40 2.06083 0.00000 0.00000 0.00000 0.00001 2.06084 R41 2.07221 0.00000 0.00000 0.00001 0.00001 2.07222 R42 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R43 2.07812 0.00000 0.00000 -0.00001 -0.00001 2.07810 R44 2.07754 0.00000 0.00001 0.00002 0.00003 2.07757 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07288 R46 2.07398 -0.00001 0.00000 0.00000 -0.00001 2.07397 R47 2.07201 0.00000 0.00001 0.00000 0.00001 2.07202 R48 2.07957 0.00000 0.00000 0.00000 0.00000 2.07958 R49 2.66687 0.00000 0.00002 0.00000 0.00001 2.66688 R50 2.69478 0.00001 0.00001 0.00000 0.00001 2.69479 R51 2.65138 0.00000 -0.00001 0.00000 0.00000 2.65138 R52 2.84641 0.00000 0.00001 0.00000 0.00001 2.84642 R53 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R54 2.63367 0.00000 -0.00001 0.00000 -0.00001 2.63366 R55 2.64629 0.00000 0.00000 0.00001 0.00001 2.64630 R56 2.85674 0.00000 0.00000 0.00000 0.00000 2.85674 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64188 0.00000 -0.00001 -0.00001 -0.00002 2.64186 R59 2.86300 0.00001 -0.00001 0.00000 -0.00001 2.86299 R60 2.07591 0.00000 0.00001 0.00000 0.00001 2.07592 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08014 R64 2.07601 0.00000 0.00000 0.00000 0.00001 2.07602 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R66 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R67 2.07308 0.00000 0.00000 0.00000 0.00001 2.07308 R68 2.07720 0.00000 0.00001 0.00000 0.00001 2.07721 R69 2.68996 0.00000 0.00000 0.00000 -0.00001 2.68995 R70 2.68617 0.00001 0.00000 0.00001 0.00000 2.68617 R71 2.64731 0.00000 -0.00001 0.00001 0.00000 2.64730 R72 2.86282 0.00001 -0.00001 0.00000 -0.00001 2.86281 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63973 0.00000 0.00000 0.00000 -0.00001 2.63973 R75 2.63994 0.00000 0.00000 0.00001 0.00000 2.63995 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R78 2.64685 0.00000 0.00000 0.00000 0.00000 2.64685 R79 2.85365 0.00000 -0.00001 0.00000 0.00000 2.85365 R80 2.07600 0.00000 0.00000 0.00000 0.00000 2.07599 R81 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R82 2.07519 0.00000 0.00001 0.00001 0.00002 2.07521 R83 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 R85 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R86 2.07298 -0.00001 0.00000 0.00000 0.00000 2.07298 R87 2.06934 0.00000 0.00000 0.00000 0.00001 2.06935 R88 2.06712 0.00000 0.00000 0.00000 0.00001 2.06713 R89 2.07429 0.00000 0.00000 0.00000 0.00000 2.07430 R90 2.85642 0.00000 0.00000 0.00000 0.00000 2.85642 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07528 0.00000 0.00000 0.00000 0.00001 2.07529 R93 2.63542 0.00000 0.00000 0.00001 0.00001 2.63543 R94 2.64002 0.00000 -0.00001 0.00000 -0.00001 2.64001 R95 2.65261 0.00001 -0.00001 0.00000 -0.00001 2.65260 R96 2.06148 0.00000 0.00000 0.00000 -0.00001 2.06148 R97 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R98 2.64305 0.00001 0.00000 0.00001 0.00001 2.64306 R99 2.68686 0.00001 0.00001 0.00000 0.00001 2.68686 R100 2.85772 0.00001 0.00000 0.00000 0.00001 2.85772 R101 2.69963 -0.00001 0.00000 -0.00001 -0.00001 2.69962 R102 2.86434 0.00000 0.00000 0.00000 0.00000 2.86433 R103 3.50915 -0.00001 -0.00001 -0.00002 -0.00003 3.50912 R104 2.07610 0.00000 0.00000 0.00000 0.00000 2.07610 R105 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R106 2.06874 0.00000 0.00001 0.00002 0.00003 2.06877 R107 2.07494 0.00000 0.00001 0.00001 0.00001 2.07495 R108 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R109 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R110 4.33383 0.00001 -0.00009 -0.00002 -0.00011 4.33372 R111 3.50469 0.00001 -0.00001 0.00001 0.00000 3.50469 R112 4.37295 -0.00003 0.00010 -0.00003 0.00006 4.37301 R113 2.69099 0.00000 -0.00001 0.00000 -0.00001 2.69099 R114 2.68301 0.00000 0.00001 0.00001 0.00001 2.68302 R115 3.50647 0.00001 -0.00004 0.00003 -0.00001 3.50646 R116 3.55393 0.00000 -0.00003 -0.00001 -0.00005 3.55389 R117 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R118 2.85239 0.00001 0.00001 0.00000 0.00001 2.85241 R119 2.65125 0.00000 -0.00001 0.00000 -0.00001 2.65125 R120 2.85123 0.00001 0.00001 0.00001 0.00002 2.85125 R121 2.69371 0.00000 0.00000 0.00002 0.00001 2.69372 R122 2.68596 0.00000 0.00000 0.00002 0.00002 2.68598 R123 2.68736 0.00001 0.00001 0.00002 0.00003 2.68739 R124 2.69364 0.00001 0.00000 -0.00002 -0.00002 2.69363 R125 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R126 2.64318 0.00000 -0.00001 0.00000 -0.00001 2.64317 R127 2.06949 -0.00001 0.00001 0.00000 0.00001 2.06950 R128 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R129 2.07328 0.00000 0.00000 0.00000 0.00000 2.07329 R130 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R131 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R132 2.07290 -0.00001 0.00000 0.00000 0.00000 2.07290 R133 2.07250 0.00000 0.00000 0.00000 0.00001 2.07251 R134 2.06532 0.00000 0.00000 0.00001 0.00001 2.06532 R135 2.64159 0.00000 0.00000 0.00000 0.00000 2.64159 R136 2.85872 0.00001 0.00001 0.00000 0.00000 2.85872 R137 2.65158 0.00001 0.00000 0.00000 0.00000 2.65158 R138 2.85858 0.00001 0.00001 0.00000 0.00001 2.85859 R139 2.65157 0.00000 -0.00001 -0.00002 -0.00003 2.65154 R140 2.85168 0.00001 0.00000 0.00001 0.00001 2.85169 R141 2.64536 0.00000 0.00001 0.00002 0.00003 2.64539 R142 2.85313 0.00000 0.00001 0.00000 0.00001 2.85315 R143 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R144 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R145 2.63618 0.00001 -0.00001 0.00000 -0.00001 2.63617 R146 2.07282 -0.00001 0.00001 0.00000 0.00000 2.07283 R147 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R148 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R149 2.63519 -0.00001 0.00000 0.00000 0.00000 2.63519 R150 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R151 2.07020 -0.00001 0.00000 0.00000 0.00000 2.07021 R152 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R153 2.06741 0.00000 0.00001 0.00000 0.00001 2.06742 R154 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R155 2.63471 0.00000 0.00000 0.00002 0.00002 2.63473 R156 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R157 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R158 2.07182 0.00000 0.00001 0.00000 0.00001 2.07184 R159 2.63523 0.00000 -0.00001 -0.00002 -0.00003 2.63520 R160 2.06033 0.00000 0.00000 0.00000 -0.00001 2.06032 R161 2.06998 0.00000 0.00001 0.00000 0.00001 2.06999 R162 2.07214 0.00000 0.00001 0.00000 0.00001 2.07215 R163 2.07276 0.00000 -0.00001 0.00000 -0.00001 2.07275 R164 2.07736 0.00000 0.00000 0.00000 0.00000 2.07736 R165 2.07913 0.00000 0.00001 0.00000 0.00001 2.07914 R166 2.07326 0.00000 0.00000 0.00000 0.00001 2.07327 R167 2.85346 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07462 0.00000 0.00001 0.00000 0.00001 2.07463 R171 2.07363 0.00000 0.00000 0.00000 0.00001 2.07363 R172 2.08012 0.00000 0.00000 0.00001 0.00001 2.08014 R173 2.07485 0.00000 0.00000 -0.00002 -0.00002 2.07483 R174 2.07360 0.00000 0.00001 0.00001 0.00002 2.07362 A1 2.39400 0.00001 0.00001 0.00001 0.00002 2.39402 A2 1.65024 0.00000 0.00001 0.00002 0.00003 1.65027 A3 1.56666 0.00000 0.00004 0.00000 0.00005 1.56671 A4 1.79974 0.00000 0.00000 0.00004 0.00003 1.79978 A5 1.77371 0.00000 -0.00004 -0.00006 -0.00010 1.77361 A6 2.40804 -0.00001 -0.00001 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D282 -0.33898 0.00000 0.00008 -0.00003 0.00005 -0.33893 D283 -1.07819 0.00000 0.00003 0.00006 0.00010 -1.07809 D284 2.05019 0.00000 0.00004 -0.00006 -0.00002 2.05017 D285 0.05996 0.00000 0.00000 -0.00002 -0.00001 0.05995 D286 -3.08021 0.00000 0.00006 0.00002 0.00009 -3.08013 D287 -1.80099 0.00000 -0.00001 -0.00001 -0.00002 -1.80101 D288 1.34202 0.00000 0.00005 0.00003 0.00008 1.34210 D289 2.16904 0.00000 0.00001 0.00000 0.00001 2.16906 D290 -0.97113 0.00000 0.00008 0.00004 0.00012 -0.97102 D291 -3.13566 0.00000 -0.00001 -0.00001 -0.00002 -3.13569 D292 0.00712 0.00000 -0.00001 -0.00003 -0.00004 0.00708 D293 -0.00973 0.00000 0.00002 -0.00002 0.00000 -0.00973 D294 3.13305 0.00000 0.00003 -0.00004 -0.00002 3.13304 D295 1.16112 0.00000 0.00007 0.00003 0.00009 1.16121 D296 -3.03132 0.00000 0.00008 0.00003 0.00011 -3.03121 D297 -0.91213 0.00000 0.00008 0.00003 0.00011 -0.91202 D298 -1.96440 0.00000 0.00003 0.00004 0.00007 -1.96433 D299 0.12635 0.00000 0.00005 0.00004 0.00008 0.12643 D300 2.24553 0.00000 0.00005 0.00004 0.00009 2.24562 D301 -0.00243 0.00000 -0.00001 0.00001 0.00000 -0.00243 D302 3.13079 0.00000 0.00002 0.00001 0.00002 3.13081 D303 -3.13365 0.00000 -0.00003 0.00003 0.00000 -3.13365 D304 -0.00042 0.00000 -0.00001 0.00003 0.00002 -0.00040 D305 1.30833 0.00000 0.00000 0.00003 0.00003 1.30836 D306 -2.87029 0.00000 0.00000 0.00002 0.00002 -2.87027 D307 -0.77677 0.00000 -0.00001 0.00001 0.00000 -0.77677 D308 -1.84410 0.00000 0.00003 0.00001 0.00003 -1.84406 D309 0.26046 0.00000 0.00002 0.00000 0.00003 0.26049 D310 2.35398 0.00000 0.00001 -0.00001 0.00000 2.35398 D311 3.12259 0.00000 -0.00001 -0.00009 -0.00010 3.12249 D312 -0.02559 0.00000 -0.00002 -0.00007 -0.00009 -0.02568 D313 -0.00657 0.00000 -0.00001 0.00003 0.00002 -0.00656 D314 3.12844 0.00000 -0.00002 0.00004 0.00002 3.12846 D315 3.12995 0.00000 0.00001 0.00011 0.00012 3.13007 D316 -0.03963 0.00000 -0.00001 0.00012 0.00011 -0.03952 D317 -0.02520 0.00000 0.00002 -0.00002 0.00000 -0.02521 D318 3.08841 0.00000 0.00000 -0.00001 -0.00001 3.08840 D319 3.11638 0.00000 0.00008 0.00009 0.00016 3.11654 D320 -0.06227 0.00000 0.00007 0.00010 0.00017 -0.06210 D321 -0.02663 0.00000 0.00001 0.00005 0.00006 -0.02657 D322 3.07790 0.00000 0.00001 0.00006 0.00007 3.07797 D323 3.13499 0.00000 -0.00005 -0.00007 -0.00012 3.13487 D324 -0.05664 0.00000 -0.00002 -0.00010 -0.00012 -0.05675 D325 -0.00526 0.00000 0.00000 -0.00003 -0.00003 -0.00528 D326 3.08630 0.00000 0.00004 -0.00006 -0.00002 3.08628 D327 0.00923 0.00000 0.00002 0.00000 0.00002 0.00926 D328 -3.12690 0.00000 0.00003 0.00001 0.00004 -3.12686 D329 -3.13116 0.00000 0.00003 -0.00002 0.00000 -3.13115 D330 0.01590 0.00000 0.00003 -0.00001 0.00002 0.01592 D331 -0.01163 0.00000 -0.00001 0.00001 0.00000 -0.01164 D332 3.12446 0.00000 -0.00002 0.00000 -0.00002 3.12444 D333 3.13838 0.00000 -0.00004 0.00001 -0.00003 3.13835 D334 -0.00871 0.00000 -0.00004 0.00001 -0.00004 -0.00875 D335 3.13975 0.00000 0.00002 -0.00002 0.00000 3.13975 D336 0.03460 0.00000 0.00000 -0.00001 -0.00001 0.03459 D337 0.00429 0.00000 0.00003 -0.00003 -0.00001 0.00429 D338 -3.10085 0.00000 0.00001 -0.00003 -0.00002 -3.10087 D339 1.19628 0.00000 0.00014 -0.00004 0.00010 1.19638 D340 -2.97508 0.00000 0.00016 -0.00002 0.00014 -2.97494 D341 -0.90631 0.00000 0.00016 -0.00004 0.00012 -0.90619 D342 -1.95175 0.00000 0.00013 -0.00002 0.00010 -1.95164 D343 0.16008 0.00000 0.00015 0.00000 0.00015 0.16023 D344 2.22885 0.00000 0.00015 -0.00003 0.00012 2.22897 D345 0.03173 0.00000 -0.00002 0.00000 -0.00002 0.03171 D346 -3.13342 0.00000 -0.00001 0.00000 -0.00001 -3.13343 D347 -3.08421 0.00000 0.00000 -0.00001 -0.00001 -3.08422 D348 0.03382 0.00000 0.00001 -0.00001 0.00000 0.03382 D349 1.27511 0.00000 -0.00011 0.00002 -0.00009 1.27502 D350 -2.91607 0.00000 -0.00008 0.00001 -0.00007 -2.91614 D351 -0.82285 0.00000 -0.00010 0.00000 -0.00010 -0.82295 D352 -1.89385 0.00000 -0.00013 0.00003 -0.00010 -1.89395 D353 0.19816 0.00000 -0.00011 0.00002 -0.00008 0.19808 D354 2.29137 0.00000 -0.00012 0.00001 -0.00011 2.29126 D355 -3.13077 0.00000 -0.00002 -0.00004 -0.00006 -3.13083 D356 0.03387 0.00000 -0.00002 -0.00004 -0.00005 0.03381 D357 0.04490 0.00000 -0.00001 -0.00005 -0.00007 0.04483 D358 -3.07365 0.00000 -0.00001 -0.00005 -0.00006 -3.07371 D359 1.00178 0.00000 -0.00009 -0.00014 -0.00023 1.00154 D360 3.09757 0.00000 -0.00009 -0.00015 -0.00024 3.09734 D361 -1.09044 0.00000 -0.00009 -0.00014 -0.00022 -1.09066 D362 -2.17586 0.00000 -0.00010 -0.00013 -0.00023 -2.17609 D363 -0.08007 0.00000 -0.00010 -0.00013 -0.00023 -0.08030 D364 2.01510 0.00000 -0.00009 -0.00012 -0.00021 2.01489 D365 0.03280 0.00000 -0.00002 0.00000 -0.00002 0.03278 D366 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D367 -3.06229 0.00000 -0.00006 0.00003 -0.00003 -3.06232 D368 0.04714 0.00000 -0.00004 0.00003 -0.00001 0.04713 D369 1.21942 0.00000 0.00035 0.00006 0.00041 1.21983 D370 -2.95937 0.00000 0.00033 0.00007 0.00040 -2.95897 D371 -0.88791 0.00000 0.00034 0.00006 0.00040 -0.88751 D372 -1.97084 0.00000 0.00039 0.00003 0.00042 -1.97042 D373 0.13355 0.00000 0.00037 0.00004 0.00041 0.13396 D374 2.20501 0.00000 0.00037 0.00003 0.00041 2.20542 D375 -0.92218 0.00000 0.00044 -0.00014 0.00030 -0.92188 D376 1.15567 0.00000 0.00045 -0.00014 0.00030 1.15598 D377 -3.02873 0.00000 0.00043 -0.00014 0.00029 -3.02844 D378 2.22509 0.00000 0.00045 -0.00013 0.00031 2.22540 D379 -1.98024 0.00000 0.00045 -0.00014 0.00032 -1.97993 D380 0.11854 0.00000 0.00044 -0.00013 0.00030 0.11885 D381 -0.02881 0.00000 0.00000 -0.00001 -0.00001 -0.02882 D382 3.07704 0.00000 0.00001 -0.00002 -0.00002 3.07703 D383 -3.13359 0.00000 -0.00002 0.00000 -0.00002 -3.13361 D384 -0.02774 0.00000 -0.00001 -0.00002 -0.00003 -0.02777 D385 -0.00507 0.00000 0.00001 0.00001 0.00002 -0.00505 D386 -3.11078 0.00000 0.00000 0.00003 0.00003 -3.11075 D387 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D388 0.05454 0.00000 0.00000 0.00002 0.00002 0.05456 D389 -0.00747 0.00000 0.00000 0.00001 0.00001 -0.00746 D390 -3.12528 0.00000 0.00001 0.00007 0.00008 -3.12519 D391 -3.12583 0.00000 0.00000 0.00001 0.00001 -3.12582 D392 0.03955 0.00000 0.00001 0.00008 0.00009 0.03964 D393 -0.02643 0.00000 0.00002 0.00001 0.00003 -0.02640 D394 3.09144 0.00000 0.00001 -0.00005 -0.00005 3.09139 D395 -3.13554 0.00000 0.00000 0.00001 0.00001 -3.13553 D396 -0.01768 0.00000 -0.00001 -0.00005 -0.00007 -0.01774 D397 -1.45055 0.00000 0.00016 -0.00022 -0.00006 -1.45061 D398 0.62903 0.00000 0.00016 -0.00022 -0.00007 0.62897 D399 2.74708 0.00000 0.00016 -0.00021 -0.00005 2.74702 D400 1.65397 0.00000 0.00017 -0.00024 -0.00007 1.65390 D401 -2.54964 0.00000 0.00016 -0.00024 -0.00008 -2.54971 D402 -0.43160 0.00000 0.00016 -0.00023 -0.00006 -0.43166 D403 1.69520 0.00000 -0.00074 -0.00267 -0.00341 1.69178 D404 -2.50768 0.00000 -0.00072 -0.00262 -0.00334 -2.51101 D405 -0.39346 0.00000 -0.00072 -0.00258 -0.00330 -0.39676 D406 -1.42170 0.00000 -0.00073 -0.00260 -0.00333 -1.42503 D407 0.65861 0.00000 -0.00071 -0.00255 -0.00326 0.65535 D408 2.77283 0.00000 -0.00071 -0.00251 -0.00322 2.76961 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006224 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-5.195818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 13:52:22 2016, MaxMem= 2147483648 cpu: 88.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.00D-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 15 0 -0.512611 0.138903 1.699071 2 15 0 3.397592 0.737799 1.252648 3 14 0 1.678362 -0.751668 1.113704 4 6 0 -1.194673 1.688095 2.482666 5 6 0 -2.513112 1.674338 3.012722 6 6 0 -3.042906 2.863757 3.534334 7 1 0 -4.059637 2.845325 3.927656 8 6 0 -2.329371 4.062033 3.551808 9 6 0 -1.033407 4.052879 3.029278 10 1 0 -0.448492 4.972957 3.028438 11 6 0 -0.455438 2.897106 2.495168 12 6 0 -3.408692 0.456595 3.040955 13 1 0 -3.129639 -0.226862 3.852236 14 1 0 -4.450363 0.761319 3.186101 15 1 0 -3.360505 -0.109196 2.106650 16 6 0 -2.948076 5.334622 4.081954 17 1 0 -3.362971 5.938229 3.260304 18 1 0 -3.765984 5.117221 4.780462 19 1 0 -2.201846 5.952876 4.598046 20 6 0 0.942798 2.983117 1.951243 21 1 0 0.990498 2.568681 0.941931 22 1 0 1.294374 4.020002 1.916672 23 1 0 1.641189 2.405312 2.571284 24 6 0 -0.870578 -1.176426 2.977986 25 6 0 -1.695798 -2.298505 2.754650 26 6 0 -1.823852 -3.263992 3.765794 27 1 0 -2.460476 -4.129783 3.578553 28 6 0 -1.166710 -3.153085 4.988801 29 6 0 -0.351319 -2.032458 5.193279 30 1 0 0.180425 -1.924503 6.139481 31 6 0 -0.181791 -1.045882 4.218860 32 6 0 -2.486784 -2.527464 1.491544 33 1 0 -2.128520 -1.926437 0.655059 34 1 0 -2.439732 -3.582357 1.195814 35 1 0 -3.543467 -2.272832 1.644324 36 6 0 -1.310995 -4.207861 6.061716 37 1 0 -0.341360 -4.675848 6.285552 38 1 0 -1.682269 -3.768997 6.998858 39 1 0 -2.007709 -4.996138 5.751171 40 6 0 0.739451 0.113511 4.533242 41 1 0 0.195466 1.066458 4.554973 42 1 0 1.217120 -0.035835 5.508823 43 1 0 1.535855 0.215095 3.780618 44 6 0 3.932847 2.412841 0.634714 45 6 0 3.318131 3.162116 -0.391127 46 6 0 3.777298 4.456836 -0.676449 47 1 0 3.288482 5.019353 -1.473847 48 6 0 4.846182 5.033873 0.006808 49 6 0 5.466731 4.271753 1.004357 50 1 0 6.313388 4.693523 1.548131 51 6 0 5.031433 2.986383 1.340190 52 6 0 2.213436 2.626794 -1.263995 53 1 0 1.358894 3.316954 -1.278203 54 1 0 2.566887 2.515071 -2.297971 55 1 0 1.852438 1.651261 -0.932032 56 6 0 5.313925 6.438190 -0.300464 57 1 0 4.963651 7.146658 0.465733 58 1 0 6.410832 6.495952 -0.318821 59 1 0 4.932017 6.779794 -1.270871 60 6 0 5.765632 2.253793 2.444535 61 1 0 6.238039 1.334088 2.073855 62 1 0 6.543688 2.895446 2.876256 63 1 0 5.073975 1.950286 3.243138 64 6 0 4.755678 -0.431054 0.749433 65 6 0 5.183024 -1.406312 1.694148 66 6 0 6.168659 -2.332899 1.330197 67 1 0 6.480065 -3.078345 2.063115 68 6 0 6.772751 -2.321197 0.070745 69 6 0 6.377195 -1.329225 -0.829886 70 1 0 6.846866 -1.286226 -1.813637 71 6 0 5.384968 -0.389001 -0.524449 72 6 0 4.627421 -1.482971 3.101436 73 1 0 3.587966 -1.838471 3.103261 74 1 0 5.231320 -2.166236 3.712472 75 1 0 4.618670 -0.490714 3.571853 76 6 0 7.804424 -3.357543 -0.312321 77 1 0 8.348622 -3.721156 0.569086 78 1 0 7.328346 -4.229386 -0.787763 79 1 0 8.531488 -2.949853 -1.026934 80 6 0 5.038317 0.628588 -1.584972 81 1 0 5.410352 1.625300 -1.317563 82 1 0 5.477431 0.336685 -2.544715 83 1 0 3.955710 0.708759 -1.719528 84 1 0 -5.159181 6.363297 -3.403133 85 6 0 -5.279881 5.476318 -4.038415 86 6 0 -4.716254 4.244390 -3.367992 87 1 0 -4.765058 5.677504 -4.990588 88 1 0 -6.347435 5.352073 -4.264078 89 6 0 -3.737216 4.340183 -2.379436 90 6 0 -5.146466 2.964688 -3.727128 91 6 0 -3.180690 3.217325 -1.747116 92 1 0 -3.401354 5.329399 -2.065300 93 1 0 -5.918594 2.855930 -4.489938 94 6 0 -4.613710 1.809286 -3.146235 95 6 0 -3.610303 1.918730 -2.135280 96 6 0 -2.170968 3.502181 -0.657991 97 6 0 -5.152700 0.476170 -3.625569 98 15 0 -2.983361 0.279439 -1.528719 99 1 0 -1.140669 3.337227 -1.001861 100 1 0 -2.253943 4.546043 -0.329333 101 1 0 -2.305682 2.865772 0.222522 102 1 0 -5.705076 -0.045537 -2.832885 103 1 0 -5.826507 0.622154 -4.478942 104 1 0 -4.335733 -0.193591 -3.930276 105 14 0 -0.940327 0.515785 -0.514118 106 6 0 -4.394789 -0.465842 -0.584275 107 15 0 0.501451 -1.212263 -1.052799 108 6 0 -4.663475 -1.847699 -0.798944 109 6 0 -5.258410 0.271816 0.267684 110 6 0 1.654156 -0.873526 -2.466853 111 6 0 -0.082434 -2.967964 -1.389533 112 6 0 -5.746002 -2.452065 -0.153623 113 6 0 -3.801922 -2.705982 -1.693065 114 6 0 -6.332703 -0.382879 0.888668 115 6 0 -5.078573 1.740895 0.560932 116 6 0 2.801126 -1.714722 -2.560532 117 6 0 1.458074 0.138321 -3.445616 118 6 0 0.046620 -4.028099 -0.450464 119 6 0 -0.682721 -3.246855 -2.651934 120 1 0 -5.929994 -3.513074 -0.328200 121 6 0 -6.593869 -1.740533 0.701490 122 1 0 -2.796010 -2.832380 -1.278964 123 1 0 -4.239918 -3.704597 -1.812402 124 1 0 -3.676462 -2.250846 -2.683428 125 1 0 -6.981169 0.195141 1.548348 126 1 0 -5.386788 2.363397 -0.288038 127 1 0 -5.673298 2.029619 1.436001 128 1 0 -4.032236 1.978892 0.768334 129 6 0 3.700842 -1.531383 -3.614541 130 6 0 3.122009 -2.811884 -1.569701 131 6 0 2.418080 0.296198 -4.456712 132 6 0 0.257844 1.056856 -3.508948 133 6 0 -0.446444 -5.299821 -0.779702 134 6 0 0.729131 -3.902862 0.889583 135 6 0 -1.120502 -4.545681 -2.936659 136 6 0 -0.941533 -2.199658 -3.708319 137 6 0 -7.745329 -2.427058 1.399682 138 1 0 4.572781 -2.182835 -3.668659 139 6 0 3.541433 -0.522894 -4.565103 140 1 0 2.402935 -3.637443 -1.637218 141 1 0 4.128432 -3.202254 -1.752939 142 1 0 3.106928 -2.439241 -0.537997 143 1 0 2.262050 1.080380 -5.198058 144 1 0 0.279561 1.813282 -2.716812 145 1 0 0.236593 1.579960 -4.473134 146 1 0 -0.686684 0.514875 -3.403948 147 1 0 -0.347529 -6.097286 -0.042970 148 6 0 -1.029014 -5.586801 -2.013459 149 1 0 0.292766 -3.122079 1.516933 150 1 0 0.655063 -4.847469 1.442129 151 1 0 1.791023 -3.656039 0.773438 152 1 0 -1.575893 -4.734677 -3.909079 153 1 0 -0.013964 -1.833551 -4.161600 154 1 0 -1.572150 -2.615205 -4.503323 155 1 0 -1.473224 -1.344752 -3.272974 156 1 0 -8.379155 -2.965494 0.680800 157 1 0 -7.381032 -3.167474 2.127407 158 1 0 -8.371616 -1.704112 1.937080 159 6 0 4.575330 -0.299944 -5.642789 160 6 0 -1.569230 -6.961830 -2.328881 161 1 0 5.402822 0.318391 -5.261270 162 1 0 5.006405 -1.250605 -5.982917 163 1 0 4.144990 0.219804 -6.508110 164 1 0 -2.655537 -7.003057 -2.155934 165 1 0 -1.395711 -7.224200 -3.380810 166 1 0 -1.102241 -7.726887 -1.695872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304729 0.0219830 0.0205942 Leave Link 202 at Thu May 12 13:52:22 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4500493255 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= 166 NActive= 166 NUniq= 166 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= -0.4561713572 Hartrees. Nuclear repulsion after empirical dispersion term = 16870.9938779683 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 13:52:23 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851303139 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 14:08:31 2016, MaxMem= 2147483648 cpu: 7713.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 14:08:32 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000011 -0.000028 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 May 12 14:08:58 2016, MaxMem= 2147483648 cpu: 206.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801783701 DIIS: error= 2.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801783701 IErMin= 1 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=2.34D-04 OVMax= 3.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 E= -4739.89802262162 Delta-E= -0.000004784615 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802262162 IErMin= 2 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.100D+01 Coeff: -0.331D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.83D-05 DE=-4.78D-06 OVMax= 5.20D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.93D-01 E= -4739.89802259868 Delta-E= 0.000000022945 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802262162 IErMin= 2 ErrMin= 1.09D-06 ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.678D+00 0.326D+00 Coeff: -0.379D-02 0.678D+00 0.326D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=1.07D-05 DE= 2.29D-08 OVMax= 4.78D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 9.97D-01 3.82D-01 E= -4739.89802262539 Delta-E= -0.000000026714 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802262539 IErMin= 4 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.357D+00 0.249D+00 0.396D+00 Coeff: -0.222D-02 0.357D+00 0.249D+00 0.396D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=5.34D-06 DE=-2.67D-08 OVMax= 2.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 9.97D-01 4.13D-01 3.41D-01 E= -4739.89802263043 Delta-E= -0.000000005039 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802263043 IErMin= 5 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.157D+00 0.132D+00 0.297D+00 0.414D+00 Coeff: -0.102D-02 0.157D+00 0.132D+00 0.297D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.46D-06 DE=-5.04D-09 OVMax= 9.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 1.00D+00 9.97D-01 4.05D-01 4.76D-01 3.67D-01 E= -4739.89802263115 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802263115 IErMin= 6 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 5.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.348D-01 0.438D-01 0.141D+00 0.342D+00 0.438D+00 Coeff: -0.256D-03 0.348D-01 0.438D-01 0.141D+00 0.342D+00 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.19D-06 DE=-7.24D-10 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 1.00D+00 9.97D-01 4.13D-01 4.60D-01 5.28D-01 CP: 4.01D-01 E= -4739.89802263119 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.89802263119 IErMin= 7 ErrMin= 7.37D-08 ErrMax= 7.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-04 0.466D-02 0.149D-01 0.649D-01 0.199D+00 0.327D+00 Coeff-Com: 0.390D+00 Coeff: -0.551D-04 0.466D-02 0.149D-01 0.649D-01 0.199D+00 0.327D+00 Coeff: 0.390D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=3.96D-07 DE=-3.27D-11 OVMax= 9.58D-07 SCF Done: E(RB97D) = -4739.89802263 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0031 KE= 4.725050093418D+03 PE=-4.486277414965D+04 EE= 1.852683215563D+04 Leave Link 502 at Thu May 12 14:18:26 2016, MaxMem= 2147483648 cpu: 4489.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 14:18:30 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 14:18:30 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 14:21:18 2016, MaxMem= 2147483648 cpu: 1337.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58289259D-01-4.23407208D-01-1.03231760D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004425 0.000003734 0.000020886 2 15 0.000008191 -0.000027798 0.000013866 3 14 -0.000015379 0.000006914 -0.000014626 4 6 0.000001957 0.000003740 -0.000008255 5 6 -0.000009605 -0.000007138 0.000002640 6 6 0.000006483 -0.000000293 0.000002018 7 1 0.000001411 0.000003845 -0.000001397 8 6 0.000004889 0.000003691 -0.000001761 9 6 -0.000004921 0.000009669 -0.000004752 10 1 0.000002243 -0.000002071 0.000001138 11 6 0.000000934 -0.000002676 0.000007297 12 6 -0.000000387 -0.000000243 0.000002653 13 1 0.000000966 0.000003571 -0.000004390 14 1 0.000004654 -0.000001385 -0.000003241 15 1 -0.000003992 -0.000001313 0.000000604 16 6 0.000002248 -0.000001065 0.000001411 17 1 0.000001751 0.000000477 0.000001769 18 1 0.000002973 0.000005646 -0.000001952 19 1 -0.000000539 0.000001200 -0.000002453 20 6 0.000006872 -0.000006308 0.000006622 21 1 0.000001549 0.000005935 0.000001524 22 1 0.000005518 -0.000002555 -0.000003251 23 1 -0.000002237 0.000001314 -0.000007077 24 6 0.000002320 -0.000013413 0.000008642 25 6 0.000003420 0.000018769 0.000006479 26 6 -0.000007204 -0.000002012 0.000005567 27 1 -0.000001240 0.000001874 -0.000001301 28 6 -0.000004079 -0.000006980 0.000001732 29 6 -0.000001543 0.000002250 -0.000006062 30 1 -0.000001280 -0.000001187 0.000000305 31 6 0.000001280 0.000001693 -0.000000381 32 6 -0.000003472 0.000003702 -0.000003901 33 1 -0.000005495 -0.000004111 -0.000000355 34 1 -0.000000006 0.000003120 -0.000005679 35 1 0.000002890 -0.000001900 0.000001686 36 6 -0.000000833 0.000001982 -0.000000334 37 1 -0.000004935 0.000001266 0.000002258 38 1 -0.000001344 -0.000001128 -0.000001859 39 1 0.000000233 0.000002192 0.000002577 40 6 0.000001044 0.000005282 -0.000002124 41 1 0.000004196 0.000000118 -0.000003257 42 1 -0.000002946 0.000004057 -0.000003546 43 1 -0.000006662 -0.000003070 -0.000002521 44 6 -0.000007259 0.000010260 -0.000004233 45 6 0.000003234 -0.000005736 0.000005959 46 6 0.000002000 -0.000001986 -0.000004899 47 1 0.000002520 -0.000002400 0.000000445 48 6 0.000006341 0.000003189 0.000000248 49 6 0.000001331 -0.000001038 -0.000002255 50 1 0.000001228 -0.000003383 -0.000000393 51 6 -0.000001996 0.000000895 -0.000003202 52 6 -0.000002049 -0.000000270 -0.000001184 53 1 0.000003251 -0.000004789 0.000000894 54 1 -0.000001586 -0.000000843 0.000001017 55 1 0.000003236 0.000004663 -0.000004463 56 6 0.000001942 -0.000004839 -0.000001232 57 1 0.000004025 -0.000001711 -0.000003416 58 1 -0.000000387 -0.000000635 -0.000000063 59 1 0.000004860 -0.000000993 0.000001912 60 6 0.000003607 -0.000002685 0.000002549 61 1 0.000000827 0.000000763 0.000003045 62 1 -0.000000363 -0.000006488 0.000001451 63 1 0.000004533 -0.000001056 -0.000002257 64 6 -0.000008369 0.000004826 -0.000006705 65 6 -0.000001323 -0.000001557 -0.000003714 66 6 0.000000086 -0.000006594 0.000000945 67 1 -0.000000698 0.000000232 -0.000000132 68 6 -0.000000062 -0.000003181 -0.000002126 69 6 0.000002136 -0.000000088 0.000004365 70 1 -0.000001528 -0.000003607 0.000001315 71 6 -0.000000007 -0.000007904 -0.000004260 72 6 -0.000000384 0.000005702 0.000007740 73 1 0.000002988 -0.000001873 -0.000000132 74 1 -0.000005764 0.000000423 0.000000261 75 1 -0.000000746 -0.000006621 0.000001352 76 6 -0.000000505 0.000000039 -0.000000091 77 1 -0.000002240 -0.000003412 -0.000003342 78 1 0.000000058 -0.000002233 0.000001493 79 1 -0.000002058 -0.000007178 0.000002324 80 6 0.000010384 0.000004161 -0.000002607 81 1 -0.000002960 -0.000007022 -0.000002165 82 1 -0.000003580 0.000000395 0.000002573 83 1 0.000004661 -0.000003820 -0.000002146 84 1 0.000001071 0.000000823 -0.000003813 85 6 0.000001237 0.000000288 0.000002234 86 6 -0.000000245 0.000003001 -0.000002416 87 1 0.000000980 0.000002507 0.000001206 88 1 0.000005078 0.000004270 -0.000001607 89 6 0.000002151 0.000003004 -0.000002562 90 6 0.000003322 0.000007608 -0.000002275 91 6 0.000008497 0.000004956 0.000006317 92 1 0.000000810 0.000000163 -0.000002056 93 1 0.000001816 0.000001926 0.000001056 94 6 0.000003041 0.000001276 0.000000624 95 6 -0.000007469 -0.000010316 -0.000006165 96 6 0.000002354 0.000001856 -0.000001016 97 6 -0.000004704 0.000001704 0.000004884 98 15 -0.000012612 -0.000000382 0.000000125 99 1 -0.000004722 0.000002314 0.000001098 100 1 0.000004412 -0.000001996 0.000000138 101 1 0.000001839 0.000003723 -0.000000168 102 1 0.000002426 0.000001318 -0.000005662 103 1 0.000001533 -0.000001817 0.000003251 104 1 -0.000000015 0.000001216 0.000000877 105 14 0.000054766 -0.000020755 -0.000013230 106 6 -0.000007283 0.000000629 0.000009390 107 15 -0.000027713 0.000034121 0.000017220 108 6 0.000001200 0.000002144 0.000000647 109 6 0.000010901 0.000001848 -0.000001782 110 6 0.000005921 0.000003951 -0.000014560 111 6 0.000000312 -0.000000617 0.000006694 112 6 -0.000003565 0.000002481 -0.000007653 113 6 0.000008255 0.000002757 0.000006997 114 6 -0.000001931 -0.000005474 0.000003265 115 6 -0.000008079 0.000008239 -0.000006261 116 6 0.000005390 -0.000004710 -0.000005120 117 6 -0.000008253 -0.000009289 0.000010919 118 6 -0.000001999 0.000000430 -0.000007570 119 6 -0.000003385 0.000002622 -0.000006333 120 1 -0.000001778 0.000004522 0.000000352 121 6 -0.000005073 0.000005170 0.000003478 122 1 -0.000008136 0.000000077 -0.000005415 123 1 0.000002870 0.000002685 -0.000001440 124 1 -0.000000970 0.000000299 -0.000003798 125 1 0.000000174 0.000002581 -0.000001287 126 1 0.000005351 -0.000000988 0.000008070 127 1 0.000002529 0.000003308 -0.000002304 128 1 0.000001874 0.000002151 -0.000002671 129 6 -0.000001215 -0.000001844 0.000009221 130 6 -0.000008725 -0.000008921 0.000002136 131 6 0.000012736 -0.000004303 -0.000002082 132 6 -0.000001535 0.000010418 0.000003096 133 6 -0.000006216 -0.000003712 0.000002690 134 6 -0.000005669 -0.000006296 0.000002864 135 6 0.000006085 0.000001567 0.000003443 136 6 -0.000000063 -0.000003367 -0.000002569 137 6 -0.000002552 0.000006137 -0.000002263 138 1 -0.000001532 -0.000000974 -0.000000398 139 6 -0.000006408 0.000011726 -0.000006655 140 1 0.000005931 0.000004436 0.000001523 141 1 -0.000005747 -0.000001576 0.000003483 142 1 -0.000000873 -0.000000743 0.000003314 143 1 0.000000753 -0.000002427 -0.000000544 144 1 0.000000935 -0.000005528 -0.000007164 145 1 -0.000001484 -0.000001523 0.000005224 146 1 0.000002326 0.000002830 -0.000002355 147 1 -0.000000960 0.000001191 -0.000000169 148 6 -0.000005001 -0.000002079 -0.000001890 149 1 0.000001876 -0.000004045 -0.000001544 150 1 -0.000001903 0.000004494 0.000002026 151 1 -0.000003337 -0.000003103 0.000002645 152 1 -0.000003718 -0.000001322 0.000002847 153 1 -0.000006719 -0.000003125 0.000001923 154 1 0.000002081 0.000004187 0.000001171 155 1 -0.000002431 -0.000005721 0.000000912 156 1 0.000001347 0.000002614 0.000004120 157 1 -0.000002849 0.000006130 0.000001178 158 1 -0.000001066 -0.000000118 -0.000000971 159 6 -0.000002096 -0.000006322 -0.000002725 160 6 0.000000484 0.000000923 -0.000002025 161 1 -0.000000584 -0.000005043 0.000000169 162 1 -0.000000694 0.000001266 -0.000000946 163 1 0.000003700 -0.000002837 0.000002264 164 1 -0.000000160 -0.000000026 0.000002468 165 1 -0.000006118 -0.000000012 0.000003980 166 1 -0.000004504 0.000000428 -0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054766 RMS 0.000005697 Leave Link 716 at Thu May 12 14:21:18 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000036608 RMS 0.000004296 Search for a local minimum. Step number 48 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42959D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 5.81D-08 DEPred=-5.20D-08 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.16D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 0 ITU= 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00050 0.00140 0.00256 0.00447 Eigenvalues --- 0.00530 0.00537 0.00545 0.00557 0.00570 Eigenvalues --- 0.00577 0.00578 0.00579 0.00584 0.00585 Eigenvalues --- 0.00590 0.00595 0.00599 0.00607 0.00617 Eigenvalues --- 0.00619 0.00626 0.00631 0.00672 0.00851 Eigenvalues --- 0.00952 0.01113 0.01144 0.01174 0.01200 Eigenvalues --- 0.01208 0.01222 0.01244 0.01254 0.01260 Eigenvalues --- 0.01273 0.01283 0.01289 0.01295 0.01322 Eigenvalues --- 0.01351 0.01390 0.01402 0.01407 0.01426 Eigenvalues --- 0.01443 0.01450 0.01462 0.01465 0.01471 Eigenvalues --- 0.01475 0.01481 0.01506 0.01516 0.01549 Eigenvalues --- 0.01620 0.01675 0.01700 0.01759 0.01769 Eigenvalues --- 0.01791 0.01834 0.01888 0.01904 0.01905 Eigenvalues --- 0.01932 0.01941 0.01941 0.01957 0.01974 Eigenvalues --- 0.02019 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02031 0.02033 0.02034 0.02035 0.02036 Eigenvalues --- 0.02037 0.02040 0.02047 0.02049 0.02051 Eigenvalues --- 0.02053 0.02056 0.02059 0.02061 0.02063 Eigenvalues --- 0.02065 0.02074 0.02076 0.02091 0.02106 Eigenvalues --- 0.02217 0.02345 0.02645 0.03153 0.03260 Eigenvalues --- 0.03504 0.03613 0.04072 0.04251 0.04604 Eigenvalues --- 0.05038 0.05571 0.06167 0.06495 0.06648 Eigenvalues --- 0.06907 0.06943 0.06965 0.06992 0.06997 Eigenvalues --- 0.07026 0.07048 0.07052 0.07053 0.07055 Eigenvalues --- 0.07064 0.07065 0.07065 0.07068 0.07069 Eigenvalues --- 0.07070 0.07083 0.07091 0.07099 0.07109 Eigenvalues --- 0.07111 0.07126 0.07131 0.07132 0.07144 Eigenvalues --- 0.07146 0.07148 0.07149 0.07151 0.07154 Eigenvalues --- 0.07159 0.07163 0.07165 0.07170 0.07177 Eigenvalues --- 0.07182 0.07189 0.07198 0.07200 0.07210 Eigenvalues --- 0.07215 0.07231 0.07258 0.07269 0.07310 Eigenvalues --- 0.07377 0.07502 0.07516 0.07744 0.08319 Eigenvalues --- 0.08860 0.10005 0.10788 0.11314 0.11807 Eigenvalues --- 0.12152 0.12434 0.13495 0.14449 0.15397 Eigenvalues --- 0.15637 0.15710 0.15841 0.15923 0.15955 Eigenvalues --- 0.15974 0.15976 0.15981 0.15990 0.15991 Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15997 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16005 0.16006 0.16006 0.16008 0.16008 Eigenvalues --- 0.16010 0.16016 0.16023 0.16026 0.16030 Eigenvalues --- 0.16036 0.16059 0.16102 0.16107 0.16132 Eigenvalues --- 0.16148 0.16193 0.16269 0.16445 0.16534 Eigenvalues --- 0.16584 0.16932 0.17188 0.17771 0.18480 Eigenvalues --- 0.19688 0.20932 0.21111 0.21219 0.21532 Eigenvalues --- 0.21754 0.21773 0.21980 0.22369 0.23211 Eigenvalues --- 0.23354 0.23439 0.23460 0.23463 0.23469 Eigenvalues --- 0.23473 0.23478 0.23481 0.23489 0.23493 Eigenvalues --- 0.23499 0.23504 0.23508 0.23528 0.23565 Eigenvalues --- 0.23758 0.24078 0.24376 0.24515 0.24780 Eigenvalues --- 0.24887 0.24894 0.24914 0.24953 0.24965 Eigenvalues --- 0.24975 0.24984 0.24988 0.24995 0.24996 Eigenvalues --- 0.24997 0.24997 0.24998 0.25004 0.25014 Eigenvalues --- 0.25061 0.25099 0.25169 0.25200 0.25349 Eigenvalues --- 0.25437 0.25589 0.26243 0.27002 0.28180 Eigenvalues --- 0.28904 0.29208 0.29929 0.30271 0.30529 Eigenvalues --- 0.30592 0.30616 0.30625 0.30788 0.30816 Eigenvalues --- 0.30856 0.30924 0.30931 0.30938 0.30943 Eigenvalues --- 0.30947 0.30966 0.30982 0.31021 0.31064 Eigenvalues --- 0.31096 0.31211 0.31260 0.31416 0.31595 Eigenvalues --- 0.32076 0.32215 0.32620 0.32907 0.33282 Eigenvalues --- 0.33301 0.33314 0.33328 0.33337 0.33343 Eigenvalues --- 0.33360 0.33380 0.33424 0.33452 0.33481 Eigenvalues --- 0.33504 0.33505 0.33526 0.33573 0.33576 Eigenvalues --- 0.33583 0.33589 0.33601 0.33613 0.33620 Eigenvalues --- 0.33622 0.33644 0.33647 0.33652 0.33653 Eigenvalues --- 0.33655 0.33670 0.33673 0.33680 0.33690 Eigenvalues --- 0.33700 0.33708 0.33712 0.33717 0.33718 Eigenvalues --- 0.33725 0.33733 0.33738 0.33740 0.33745 Eigenvalues --- 0.33748 0.33756 0.33760 0.33766 0.33771 Eigenvalues --- 0.33776 0.33782 0.33793 0.33805 0.33813 Eigenvalues --- 0.33818 0.33825 0.33861 0.33873 0.33912 Eigenvalues --- 0.33935 0.33939 0.33977 0.33984 0.34004 Eigenvalues --- 0.34045 0.34090 0.34201 0.34286 0.34348 Eigenvalues --- 0.34350 0.34408 0.34446 0.34455 0.34457 Eigenvalues --- 0.34466 0.34470 0.34473 0.34474 0.34475 Eigenvalues --- 0.34483 0.34501 0.34525 0.34532 0.34541 Eigenvalues --- 0.34543 0.34587 0.34728 0.34848 0.34930 Eigenvalues --- 0.36380 0.36701 0.37586 0.38112 0.38503 Eigenvalues --- 0.38621 0.39141 0.39218 0.39545 0.39626 Eigenvalues --- 0.39964 0.40302 0.40384 0.40701 0.40832 Eigenvalues --- 0.41284 0.41548 0.42327 0.42353 0.42493 Eigenvalues --- 0.42544 0.42641 0.42777 0.43022 0.43436 Eigenvalues --- 0.43724 0.44072 0.44149 0.44212 0.44231 Eigenvalues --- 0.44322 0.44493 0.44565 0.44618 0.44649 Eigenvalues --- 0.44667 0.44681 0.44707 0.44744 0.45097 Eigenvalues --- 0.45158 0.45199 0.45271 0.45322 0.45354 Eigenvalues --- 0.45420 0.45429 0.45654 0.46027 0.47334 Eigenvalues --- 0.50076 0.56857 0.63835 0.69244 0.81377 Eigenvalues --- 0.82606 0.88354 0.90728 1.06587 1.08482 Eigenvalues --- 1.10703 1.23594 Eigenvalue 1 is 5.97D-05 Eigenvector: D403 D111 D112 D406 D404 1 -0.27673 0.27510 0.27420 -0.27194 -0.27094 D405 D113 D407 D408 D114 1 -0.26765 0.26638 -0.26615 -0.26286 0.26097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.26760957D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.08D-08 SmlDif= 1.00D-05 RMS Error= 0.1159417191D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.36879 0.23993 -1.01213 -0.00978 0.41319 Iteration 1 RMS(Cart)= 0.00074900 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.97D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60416 0.00000 0.00002 -0.00003 -0.00001 4.60415 R2 3.52485 -0.00001 0.00001 -0.00002 -0.00002 3.52483 R3 3.53225 0.00000 -0.00002 -0.00001 -0.00003 3.53221 R4 4.31884 0.00000 -0.00007 -0.00001 -0.00008 4.31875 R5 4.30657 0.00000 0.00010 0.00002 0.00012 4.30669 R6 3.52225 0.00002 -0.00002 0.00002 0.00000 3.52225 R7 3.51704 0.00000 0.00000 -0.00001 0.00000 3.51704 R8 4.73979 -0.00001 -0.00021 -0.00011 -0.00032 4.73947 R9 2.68543 0.00000 0.00002 0.00000 0.00002 2.68544 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65066 0.00000 0.00001 0.00000 0.00001 2.65067 R12 2.85703 0.00000 0.00001 0.00001 0.00002 2.85705 R13 2.06039 0.00000 -0.00001 0.00000 -0.00001 2.06038 R14 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R15 2.64065 0.00000 -0.00001 0.00000 -0.00001 2.64064 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06030 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64233 0.00001 -0.00001 0.00000 -0.00001 2.64232 R19 2.83982 0.00001 0.00000 0.00000 0.00000 2.83983 R20 2.07282 0.00000 -0.00001 0.00000 -0.00001 2.07280 R21 2.06923 -0.00001 0.00000 0.00000 0.00000 2.06923 R22 2.06609 0.00000 0.00002 0.00000 0.00002 2.06611 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R26 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07531 -0.00001 0.00001 -0.00001 0.00000 2.07531 R29 2.66574 -0.00001 0.00000 -0.00002 -0.00002 2.66572 R30 2.69327 -0.00002 0.00004 0.00000 0.00003 2.69330 R31 2.65301 0.00001 0.00000 0.00001 0.00001 2.65302 R32 2.84936 0.00001 0.00002 0.00000 0.00002 2.84938 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63200 0.00000 -0.00002 0.00000 -0.00003 2.63198 R35 2.64729 0.00001 0.00001 0.00001 0.00002 2.64731 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06119 0.00000 0.00000 0.00000 -0.00001 2.06119 R38 2.63992 0.00000 -0.00002 0.00000 -0.00002 2.63989 R39 2.86075 0.00000 0.00001 0.00000 0.00001 2.86075 R40 2.06084 0.00000 0.00000 0.00000 0.00000 2.06083 R41 2.07222 0.00000 0.00001 0.00000 0.00001 2.07223 R42 2.07419 0.00000 0.00000 0.00000 -0.00001 2.07418 R43 2.07810 0.00000 0.00000 -0.00002 -0.00002 2.07808 R44 2.07757 0.00000 0.00001 0.00002 0.00003 2.07759 R45 2.07288 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07397 0.00000 -0.00001 0.00000 -0.00001 2.07396 R47 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R48 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 R49 2.66688 0.00000 0.00001 0.00000 0.00002 2.66690 R50 2.69479 0.00001 0.00002 0.00000 0.00002 2.69481 R51 2.65138 0.00000 -0.00001 0.00001 0.00000 2.65138 R52 2.84642 0.00000 0.00000 0.00000 0.00001 2.84642 R53 2.06250 0.00000 0.00000 0.00000 0.00000 2.06249 R54 2.63366 0.00000 -0.00001 0.00000 -0.00001 2.63365 R55 2.64630 0.00000 0.00000 0.00000 0.00000 2.64630 R56 2.85674 0.00000 0.00000 0.00000 0.00000 2.85675 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64186 0.00000 -0.00002 0.00000 -0.00002 2.64185 R59 2.86299 0.00001 0.00000 0.00001 0.00000 2.86299 R60 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06334 -0.00001 0.00000 -0.00001 -0.00001 2.06333 R63 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R64 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R66 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 R67 2.07308 0.00000 0.00000 0.00000 0.00000 2.07309 R68 2.07721 0.00000 0.00001 0.00000 0.00001 2.07722 R69 2.68995 0.00000 0.00000 -0.00001 -0.00001 2.68994 R70 2.68617 0.00001 0.00000 0.00001 0.00001 2.68618 R71 2.64730 0.00000 -0.00001 0.00001 0.00000 2.64730 R72 2.86281 0.00001 0.00000 0.00001 0.00000 2.86282 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R74 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R75 2.63995 0.00000 0.00000 0.00001 0.00000 2.63995 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06163 0.00000 -0.00001 0.00000 -0.00001 2.06162 R78 2.64685 0.00000 0.00000 -0.00001 0.00000 2.64685 R79 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R80 2.07599 0.00000 -0.00001 0.00000 -0.00001 2.07598 R81 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R82 2.07521 0.00000 0.00001 0.00000 0.00001 2.07522 R83 2.07461 0.00000 0.00000 -0.00001 -0.00001 2.07460 R84 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 R85 2.07483 0.00000 0.00000 0.00000 0.00001 2.07484 R86 2.07298 -0.00001 0.00000 0.00000 -0.00001 2.07297 R87 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R88 2.06713 0.00000 0.00000 -0.00001 0.00000 2.06713 R89 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R90 2.85642 0.00000 0.00000 0.00000 0.00000 2.85642 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 R93 2.63543 0.00000 0.00001 0.00000 0.00000 2.63543 R94 2.64001 0.00000 -0.00001 0.00000 -0.00001 2.63999 R95 2.65260 0.00001 -0.00001 0.00000 -0.00001 2.65259 R96 2.06148 0.00000 -0.00001 0.00000 -0.00001 2.06147 R97 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R98 2.64306 0.00000 0.00001 0.00000 0.00001 2.64307 R99 2.68686 0.00001 0.00001 0.00001 0.00002 2.68688 R100 2.85772 0.00000 0.00001 -0.00001 0.00000 2.85772 R101 2.69962 0.00000 -0.00001 0.00001 -0.00001 2.69961 R102 2.86433 0.00000 0.00000 0.00000 0.00000 2.86434 R103 3.50912 0.00000 -0.00004 0.00000 -0.00003 3.50909 R104 2.07610 -0.00001 0.00000 -0.00001 -0.00001 2.07609 R105 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R106 2.06877 0.00000 0.00001 0.00000 0.00002 2.06878 R107 2.07495 0.00000 0.00001 0.00000 0.00001 2.07496 R108 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R109 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R110 4.33372 0.00001 -0.00008 0.00003 -0.00005 4.33368 R111 3.50469 0.00000 0.00000 0.00000 -0.00001 3.50468 R112 4.37301 -0.00004 -0.00003 -0.00010 -0.00012 4.37289 R113 2.69099 0.00000 -0.00001 0.00000 0.00000 2.69098 R114 2.68302 -0.00001 0.00000 -0.00001 -0.00001 2.68302 R115 3.50646 0.00001 -0.00002 -0.00001 -0.00003 3.50643 R116 3.55389 0.00002 -0.00002 0.00001 -0.00002 3.55387 R117 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R118 2.85241 0.00001 0.00001 0.00001 0.00002 2.85243 R119 2.65125 0.00001 0.00000 0.00000 0.00000 2.65125 R120 2.85125 0.00000 0.00002 0.00000 0.00002 2.85127 R121 2.69372 0.00000 0.00001 -0.00001 0.00001 2.69373 R122 2.68598 0.00000 0.00001 -0.00001 0.00000 2.68598 R123 2.68739 0.00001 0.00002 0.00002 0.00004 2.68744 R124 2.69363 0.00001 0.00001 -0.00002 -0.00001 2.69362 R125 2.06151 0.00000 0.00000 0.00000 -0.00001 2.06150 R126 2.64317 0.00001 -0.00001 0.00000 0.00000 2.64317 R127 2.06950 -0.00001 0.00000 -0.00001 0.00000 2.06950 R128 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R129 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R130 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R131 2.06127 0.00000 -0.00001 0.00000 -0.00001 2.06126 R132 2.07290 -0.00001 0.00000 -0.00001 -0.00001 2.07289 R133 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R134 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 R135 2.64159 0.00000 -0.00001 0.00000 -0.00001 2.64158 R136 2.85872 0.00001 0.00001 0.00000 0.00002 2.85874 R137 2.65158 0.00001 0.00001 0.00000 0.00001 2.65160 R138 2.85859 0.00001 0.00002 0.00000 0.00002 2.85862 R139 2.65154 0.00000 -0.00002 -0.00002 -0.00004 2.65150 R140 2.85169 0.00000 0.00001 0.00001 0.00001 2.85171 R141 2.64539 0.00000 0.00001 0.00002 0.00004 2.64543 R142 2.85315 -0.00001 0.00001 0.00000 0.00001 2.85315 R143 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R144 2.05936 0.00000 0.00000 0.00000 -0.00001 2.05936 R145 2.63617 0.00001 0.00000 0.00000 0.00000 2.63617 R146 2.07283 -0.00001 0.00000 -0.00001 -0.00001 2.07282 R147 2.06910 0.00000 0.00000 0.00000 -0.00001 2.06909 R148 2.07311 0.00000 0.00001 0.00000 0.00001 2.07312 R149 2.63519 -0.00001 -0.00001 0.00000 -0.00001 2.63518 R150 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R151 2.07021 -0.00001 0.00000 -0.00001 -0.00001 2.07020 R152 2.07332 -0.00001 0.00000 0.00000 -0.00001 2.07331 R153 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 R154 2.06016 0.00000 0.00000 0.00000 0.00000 2.06015 R155 2.63473 0.00000 0.00000 0.00002 0.00002 2.63475 R156 2.06457 -0.00001 0.00000 -0.00001 -0.00001 2.06456 R157 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R158 2.07184 0.00000 0.00001 0.00000 0.00001 2.07185 R159 2.63520 0.00000 -0.00002 -0.00002 -0.00004 2.63516 R160 2.06032 0.00000 -0.00001 0.00000 -0.00001 2.06031 R161 2.06999 -0.00001 0.00000 -0.00001 0.00000 2.06999 R162 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R163 2.07275 0.00000 -0.00001 0.00000 -0.00001 2.07274 R164 2.07736 0.00000 0.00000 0.00000 0.00000 2.07736 R165 2.07914 0.00000 0.00001 0.00000 0.00000 2.07914 R166 2.07327 0.00000 0.00000 0.00000 0.00000 2.07327 R167 2.85346 0.00000 0.00000 0.00000 0.00000 2.85346 R168 2.85469 0.00000 0.00000 0.00000 0.00000 2.85469 R169 2.08096 0.00000 0.00000 0.00000 0.00000 2.08096 R170 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R171 2.07363 0.00000 0.00000 0.00000 0.00000 2.07364 R172 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R173 2.07483 0.00000 -0.00001 -0.00002 -0.00003 2.07480 R174 2.07362 0.00000 0.00001 0.00001 0.00002 2.07364 A1 2.39402 0.00001 0.00004 0.00004 0.00008 2.39410 A2 1.65027 0.00001 0.00004 0.00002 0.00006 1.65032 A3 1.56671 -0.00001 0.00000 -0.00003 -0.00003 1.56667 A4 1.79978 -0.00001 0.00002 -0.00002 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-0.00003 -0.00007 3.13829 D334 -0.00875 0.00000 -0.00006 0.00002 -0.00005 -0.00880 D335 3.13975 0.00000 -0.00001 0.00001 0.00000 3.13974 D336 0.03459 0.00000 -0.00003 0.00000 -0.00003 0.03456 D337 0.00429 0.00000 0.00000 0.00002 0.00002 0.00431 D338 -3.10087 0.00000 -0.00001 0.00001 0.00000 -3.10087 D339 1.19638 0.00000 0.00011 0.00006 0.00017 1.19655 D340 -2.97494 0.00000 0.00015 0.00006 0.00021 -2.97473 D341 -0.90619 0.00000 0.00013 0.00006 0.00019 -0.90600 D342 -1.95164 0.00000 0.00009 0.00005 0.00014 -1.95150 D343 0.16023 0.00000 0.00013 0.00005 0.00018 0.16041 D344 2.22897 0.00000 0.00011 0.00005 0.00016 2.22913 D345 0.03171 0.00000 -0.00002 0.00000 -0.00002 0.03169 D346 -3.13343 0.00000 -0.00001 0.00000 -0.00001 -3.13344 D347 -3.08422 0.00000 -0.00003 -0.00005 -0.00008 -3.08430 D348 0.03382 0.00000 -0.00002 -0.00005 -0.00007 0.03376 D349 1.27502 0.00000 -0.00002 -0.00004 -0.00006 1.27496 D350 -2.91614 0.00000 0.00000 -0.00004 -0.00004 -2.91618 D351 -0.82295 0.00000 -0.00002 -0.00005 -0.00007 -0.82302 D352 -1.89395 0.00000 0.00000 0.00000 0.00000 -1.89395 D353 0.19808 0.00000 0.00002 0.00000 0.00002 0.19809 D354 2.29126 0.00000 -0.00001 0.00000 -0.00001 2.29125 D355 -3.13083 0.00000 -0.00006 -0.00002 -0.00008 -3.13091 D356 0.03381 0.00000 -0.00007 0.00001 -0.00005 0.03376 D357 0.04483 0.00000 -0.00005 -0.00005 -0.00010 0.04474 D358 -3.07371 0.00000 -0.00006 -0.00001 -0.00007 -3.07378 D359 1.00154 0.00000 -0.00021 -0.00023 -0.00044 1.00110 D360 3.09734 0.00000 -0.00021 -0.00023 -0.00044 3.09689 D361 -1.09066 0.00000 -0.00020 -0.00023 -0.00042 -1.09109 D362 -2.17609 0.00000 -0.00022 -0.00020 -0.00042 -2.17651 D363 -0.08030 0.00000 -0.00022 -0.00020 -0.00042 -0.08072 D364 2.01489 0.00000 -0.00021 -0.00020 -0.00040 2.01448 D365 0.03278 0.00000 -0.00001 -0.00002 -0.00003 0.03275 D366 -3.14095 0.00000 -0.00002 0.00002 0.00000 -3.14095 D367 -3.06232 0.00000 -0.00001 -0.00006 -0.00006 -3.06238 D368 0.04713 0.00000 -0.00001 -0.00003 -0.00004 0.04710 D369 1.21983 0.00000 0.00025 0.00005 0.00030 1.22013 D370 -2.95897 0.00000 0.00025 0.00003 0.00029 -2.95868 D371 -0.88751 0.00000 0.00024 0.00004 0.00028 -0.88723 D372 -1.97042 0.00000 0.00025 0.00009 0.00034 -1.97008 D373 0.13396 0.00000 0.00025 0.00008 0.00032 0.13429 D374 2.20542 0.00000 0.00024 0.00008 0.00032 2.20574 D375 -0.92188 0.00000 0.00051 -0.00028 0.00023 -0.92165 D376 1.15598 0.00000 0.00052 -0.00028 0.00023 1.15621 D377 -3.02844 0.00000 0.00050 -0.00027 0.00022 -3.02822 D378 2.22540 0.00000 0.00053 -0.00033 0.00021 2.22561 D379 -1.97993 0.00000 0.00054 -0.00033 0.00021 -1.97972 D380 0.11885 0.00000 0.00052 -0.00032 0.00020 0.11904 D381 -0.02882 0.00000 0.00000 0.00001 0.00002 -0.02880 D382 3.07703 0.00000 0.00001 -0.00001 0.00000 3.07702 D383 -3.13361 0.00000 -0.00001 0.00000 -0.00001 -3.13362 D384 -0.02777 0.00000 -0.00001 -0.00001 -0.00003 -0.02779 D385 -0.00505 0.00000 0.00002 -0.00001 0.00001 -0.00504 D386 -3.11075 0.00000 0.00002 0.00001 0.00003 -3.11073 D387 -3.12292 0.00000 0.00001 -0.00001 0.00000 -3.12292 D388 0.05456 0.00000 0.00001 0.00001 0.00002 0.05458 D389 -0.00746 0.00000 0.00000 0.00001 0.00001 -0.00745 D390 -3.12519 0.00000 0.00005 0.00004 0.00009 -3.12510 D391 -3.12582 0.00000 0.00000 0.00004 0.00004 -3.12578 D392 0.03964 0.00000 0.00004 0.00007 0.00011 0.03975 D393 -0.02640 0.00000 0.00004 -0.00001 0.00003 -0.02637 D394 3.09139 0.00000 -0.00001 -0.00004 -0.00005 3.09135 D395 -3.13553 0.00000 0.00005 -0.00004 0.00000 -3.13553 D396 -0.01774 0.00000 0.00000 -0.00007 -0.00007 -0.01782 D397 -1.45061 0.00000 0.00019 -0.00032 -0.00013 -1.45074 D398 0.62897 0.00000 0.00018 -0.00032 -0.00014 0.62883 D399 2.74702 0.00000 0.00019 -0.00031 -0.00011 2.74691 D400 1.65390 0.00000 0.00019 -0.00034 -0.00015 1.65375 D401 -2.54971 0.00000 0.00018 -0.00034 -0.00016 -2.54987 D402 -0.43166 0.00000 0.00020 -0.00033 -0.00013 -0.43179 D403 1.69178 0.00000 -0.00117 -0.00318 -0.00436 1.68743 D404 -2.51101 0.00000 -0.00115 -0.00312 -0.00427 -2.51528 D405 -0.39676 0.00000 -0.00113 -0.00308 -0.00421 -0.40097 D406 -1.42503 0.00000 -0.00113 -0.00315 -0.00428 -1.42931 D407 0.65535 0.00000 -0.00110 -0.00309 -0.00419 0.65117 D408 2.76961 0.00000 -0.00109 -0.00304 -0.00413 2.76548 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007970 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-6.039036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 14:21:32 2016, MaxMem= 2147483648 cpu: 96.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.49D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.512523 0.139012 1.699099 2 15 0 3.397693 0.737891 1.252574 3 14 0 1.678417 -0.751629 1.113742 4 6 0 -1.194682 1.688259 2.482479 5 6 0 -2.513208 1.674524 3.012341 6 6 0 -3.043110 2.864011 3.533697 7 1 0 -4.059908 2.845623 3.926835 8 6 0 -2.329600 4.062302 3.551131 9 6 0 -1.033514 4.053090 3.028916 10 1 0 -0.448590 4.973160 3.028136 11 6 0 -0.455435 2.897265 2.495046 12 6 0 -3.408730 0.456726 3.040706 13 1 0 -3.129589 -0.226654 3.852013 14 1 0 -4.450410 0.761397 3.185891 15 1 0 -3.360577 -0.109152 2.106439 16 6 0 -2.948417 5.334966 4.080968 17 1 0 -3.362816 5.938632 3.259112 18 1 0 -3.766709 5.117682 4.779064 19 1 0 -2.202372 5.953131 4.597437 20 6 0 0.942925 2.983180 1.951417 21 1 0 0.990742 2.568968 0.942018 22 1 0 1.294683 4.020013 1.917106 23 1 0 1.641138 2.405123 2.571424 24 6 0 -0.870583 -1.176185 2.978097 25 6 0 -1.695863 -2.298227 2.754868 26 6 0 -1.824074 -3.263588 3.766121 27 1 0 -2.460745 -4.129354 3.578922 28 6 0 -1.166985 -3.152604 4.989132 29 6 0 -0.351466 -2.032035 5.193500 30 1 0 0.180303 -1.924072 6.139684 31 6 0 -0.181828 -1.045572 4.219003 32 6 0 -2.486677 -2.527361 1.491676 33 1 0 -2.128830 -1.925851 0.655361 34 1 0 -2.438851 -3.582130 1.195611 35 1 0 -3.543541 -2.273536 1.644525 36 6 0 -1.311634 -4.207074 6.062299 37 1 0 -0.341514 -4.672620 6.289040 38 1 0 -1.686464 -3.768508 6.998182 39 1 0 -2.005720 -4.997141 5.750421 40 6 0 0.739568 0.113745 4.533236 41 1 0 0.195811 1.066825 4.554467 42 1 0 1.216946 -0.035337 5.509001 43 1 0 1.536189 0.214855 3.780777 44 6 0 3.932808 2.412958 0.634585 45 6 0 3.317998 3.162213 -0.391226 46 6 0 3.776962 4.457019 -0.676485 47 1 0 3.288059 5.019498 -1.473852 48 6 0 4.845731 5.034196 0.006817 49 6 0 5.466387 4.272123 1.004338 50 1 0 6.312970 4.693999 1.548141 51 6 0 5.031303 2.986669 1.340088 52 6 0 2.213330 2.626838 -1.264101 53 1 0 1.358511 3.316663 -1.277827 54 1 0 2.566622 2.515743 -2.298198 55 1 0 1.852782 1.651017 -0.932507 56 6 0 5.313268 6.438602 -0.300375 57 1 0 4.963140 7.146937 0.466010 58 1 0 6.410167 6.496468 -0.319008 59 1 0 4.931086 6.780313 -1.270637 60 6 0 5.765542 2.254162 2.444465 61 1 0 6.237843 1.334365 2.073890 62 1 0 6.543683 2.895800 2.876057 63 1 0 5.073909 1.950830 3.243159 64 6 0 4.755789 -0.430896 0.749237 65 6 0 5.183268 -1.406094 1.693950 66 6 0 6.168929 -2.332639 1.329966 67 1 0 6.480442 -3.078031 2.062890 68 6 0 6.772917 -2.320953 0.070469 69 6 0 6.377257 -1.329022 -0.830162 70 1 0 6.846862 -1.286021 -1.813941 71 6 0 5.385008 -0.388837 -0.524686 72 6 0 4.627819 -1.482613 3.101308 73 1 0 3.588173 -1.837537 3.103252 74 1 0 5.231431 -2.166254 3.712207 75 1 0 4.619694 -0.490391 3.571827 76 6 0 7.804619 -3.357248 -0.312658 77 1 0 8.348096 -3.721674 0.568854 78 1 0 7.328684 -4.228600 -0.789145 79 1 0 8.532299 -2.949190 -1.026439 80 6 0 5.038259 0.628740 -1.585188 81 1 0 5.410071 1.625506 -1.317683 82 1 0 5.477515 0.336989 -2.544914 83 1 0 3.955650 0.708712 -1.719827 84 1 0 -5.159791 6.362511 -3.404115 85 6 0 -5.280664 5.475357 -4.039119 86 6 0 -4.716749 4.243628 -3.368567 87 1 0 -4.766182 5.676319 -4.991523 88 1 0 -6.348289 5.351007 -4.264390 89 6 0 -3.737521 4.339731 -2.380225 90 6 0 -5.146860 2.963811 -3.727385 91 6 0 -3.180766 3.217063 -1.747779 92 1 0 -3.401690 5.329045 -2.066381 93 1 0 -5.919099 2.854811 -4.490044 94 6 0 -4.613869 1.808577 -3.146363 95 6 0 -3.610317 1.918331 -2.135592 96 6 0 -2.170854 3.502208 -0.658905 97 6 0 -5.152813 0.475318 -3.625353 98 15 0 -2.983210 0.279270 -1.528633 99 1 0 -1.140646 3.336661 -1.002746 100 1 0 -2.253421 4.546288 -0.330842 101 1 0 -2.305748 2.866362 0.221996 102 1 0 -5.705251 -0.046132 -2.832539 103 1 0 -5.826555 0.621036 -4.478822 104 1 0 -4.335848 -0.194564 -3.929790 105 14 0 -0.940196 0.515743 -0.514078 106 6 0 -4.394687 -0.465943 -0.584216 107 15 0 0.501532 -1.212321 -1.052560 108 6 0 -4.663419 -1.847813 -0.798736 109 6 0 -5.258341 0.271857 0.267582 110 6 0 1.654262 -0.873785 -2.466624 111 6 0 -0.082329 -2.968057 -1.389098 112 6 0 -5.746019 -2.452056 -0.153424 113 6 0 -3.801901 -2.706209 -1.692802 114 6 0 -6.332687 -0.382723 0.888596 115 6 0 -5.078513 1.741004 0.560553 116 6 0 2.801256 -1.714969 -2.560157 117 6 0 1.458228 0.137988 -3.445474 118 6 0 0.046739 -4.028174 -0.449977 119 6 0 -0.682506 -3.247077 -2.651519 120 1 0 -5.930057 -3.513070 -0.327909 121 6 0 -6.593890 -1.740391 0.701573 122 1 0 -2.795968 -2.832578 -1.278752 123 1 0 -4.239913 -3.704830 -1.812034 124 1 0 -3.676482 -2.251168 -2.683216 125 1 0 -6.981196 0.195408 1.548131 126 1 0 -5.386797 2.363353 -0.288497 127 1 0 -5.673177 2.029878 1.435614 128 1 0 -4.032161 1.979043 0.767838 129 6 0 3.701054 -1.531681 -3.614099 130 6 0 3.122061 -2.812036 -1.569182 131 6 0 2.418310 0.295795 -4.456520 132 6 0 0.258027 1.056572 -3.508932 133 6 0 -0.446125 -5.299956 -0.779202 134 6 0 0.729076 -3.902783 0.890154 135 6 0 -1.120143 -4.545979 -2.936211 136 6 0 -0.941339 -2.200004 -3.708030 137 6 0 -7.745417 -2.426780 1.399789 138 1 0 4.573005 -2.183122 -3.668097 139 6 0 3.541688 -0.523275 -4.564756 140 1 0 2.403103 -3.637681 -1.636789 141 1 0 4.128576 -3.202284 -1.752149 142 1 0 3.106702 -2.439318 -0.537506 143 1 0 2.262327 1.079906 -5.197946 144 1 0 0.279717 1.813025 -2.716827 145 1 0 0.236848 1.579622 -4.473144 146 1 0 -0.686539 0.514644 -3.403984 147 1 0 -0.347119 -6.097385 -0.042445 148 6 0 -1.028589 -5.587049 -2.012994 149 1 0 0.292784 -3.121732 1.517213 150 1 0 0.654686 -4.847228 1.442933 151 1 0 1.791053 -3.656238 0.774142 152 1 0 -1.575455 -4.735075 -3.908643 153 1 0 -0.013786 -1.834088 -4.161493 154 1 0 -1.572110 -2.615587 -4.502893 155 1 0 -1.472873 -1.344961 -3.272772 156 1 0 -8.379109 -2.965460 0.680973 157 1 0 -7.381189 -3.166967 2.127782 158 1 0 -8.371825 -1.703722 1.936897 159 6 0 4.575673 -0.300375 -5.642368 160 6 0 -1.568678 -6.962158 -2.328290 161 1 0 5.403032 0.318134 -5.260840 162 1 0 5.006928 -1.251026 -5.982294 163 1 0 4.145380 0.219184 -6.507827 164 1 0 -2.654266 -7.004697 -2.151157 165 1 0 -1.398941 -7.222889 -3.381227 166 1 0 -1.098573 -7.727654 -1.698109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304737 0.0219829 0.0205940 Leave Link 202 at Thu May 12 14:21:32 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5026260514 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= 166 NActive= 166 NUniq= 166 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= -0.4561797098 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0464463415 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 14:21:32 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851102269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 14:37:45 2016, MaxMem= 2147483648 cpu: 7754.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 14:37:47 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000007 -0.000019 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 May 12 14:38:12 2016, MaxMem= 2147483648 cpu: 204.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801557710 DIIS: error= 3.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801557710 IErMin= 1 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.01D-04 OVMax= 4.79D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 E= -4739.89802262133 Delta-E= -0.000007044233 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802262133 IErMin= 2 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 4.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.100D+01 Coeff: -0.429D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.14D-05 DE=-7.04D-06 OVMax= 6.37D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.93D-01 E= -4739.89802258959 Delta-E= 0.000000031741 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802262133 IErMin= 2 ErrMin= 1.25D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.693D+00 0.311D+00 Coeff: -0.415D-02 0.693D+00 0.311D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.73D-05 DE= 3.17D-08 OVMax= 5.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 9.97D-01 3.12D-01 E= -4739.89802262516 Delta-E= -0.000000035569 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802262516 IErMin= 4 ErrMin= 7.69D-07 ErrMax= 7.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.337D+00 0.229D+00 0.437D+00 Coeff: -0.220D-02 0.337D+00 0.229D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=5.92D-06 DE=-3.56D-08 OVMax= 1.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.97D-01 3.70D-01 3.54D-01 E= -4739.89802262821 Delta-E= -0.000000003049 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802262821 IErMin= 5 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-03 0.126D+00 0.116D+00 0.335D+00 0.424D+00 Coeff: -0.874D-03 0.126D+00 0.116D+00 0.335D+00 0.424D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=3.71D-06 DE=-3.05D-09 OVMax= 8.92D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 9.97D-01 3.60D-01 4.97D-01 4.05D-01 E= -4739.89802263021 Delta-E= -0.000000002005 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802263021 IErMin= 6 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 7.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.282D-01 0.454D-01 0.178D+00 0.348D+00 0.401D+00 Coeff: -0.228D-03 0.282D-01 0.454D-01 0.178D+00 0.348D+00 0.401D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=1.64D-06 DE=-2.00D-09 OVMax= 3.61D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.87D-09 CP: 1.00D+00 9.97D-01 3.72D-01 4.92D-01 5.41D-01 CP: 3.77D-01 E= -4739.89802262910 Delta-E= 0.000000001110 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4739.89802263021 IErMin= 7 ErrMin= 6.76D-08 ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04 0.298D-02 0.177D-01 0.856D-01 0.200D+00 0.301D+00 Coeff-Com: 0.393D+00 Coeff: -0.456D-04 0.298D-02 0.177D-01 0.856D-01 0.200D+00 0.301D+00 Coeff: 0.393D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=4.04D-07 DE= 1.11D-09 OVMax= 1.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-09 CP: 1.00D+00 9.97D-01 3.72D-01 5.02D-01 5.31D-01 CP: 4.67D-01 3.86D-01 E= -4739.89802262825 Delta-E= 0.000000000851 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -4739.89802263021 IErMin= 8 ErrMin= 2.35D-08 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.374D-03 0.895D-02 0.470D-01 0.116D+00 0.185D+00 Coeff-Com: 0.288D+00 0.355D+00 Coeff: -0.130D-04-0.374D-03 0.895D-02 0.470D-01 0.116D+00 0.185D+00 Coeff: 0.288D+00 0.355D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.92D-10 MaxDP=1.32D-07 DE= 8.51D-10 OVMax= 4.64D-07 SCF Done: E(RB97D) = -4739.89802263 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0031 KE= 4.725050165229D+03 PE=-4.486287908372D+04 EE= 1.852688444952D+04 Leave Link 502 at Thu May 12 14:49:09 2016, MaxMem= 2147483648 cpu: 5180.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 14:49:13 2016, MaxMem= 2147483648 cpu: 28.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 14:49:13 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 14:52:01 2016, MaxMem= 2147483648 cpu: 1332.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58554772D-01-4.23549140D-01-1.01870727D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008820 0.000006352 0.000022882 2 15 0.000005977 -0.000028825 0.000010324 3 14 -0.000008407 0.000015018 -0.000004158 4 6 -0.000002773 0.000003236 0.000000095 5 6 -0.000007115 -0.000007393 0.000004263 6 6 0.000007381 -0.000002347 -0.000001468 7 1 -0.000000960 0.000003498 0.000000112 8 6 0.000001718 0.000004672 0.000003249 9 6 -0.000001949 0.000010066 -0.000007871 10 1 0.000002911 -0.000001103 -0.000000053 11 6 0.000004071 -0.000006043 0.000005231 12 6 -0.000000348 0.000003844 -0.000007309 13 1 0.000000585 0.000003931 -0.000000753 14 1 0.000004742 0.000000251 -0.000003715 15 1 -0.000003150 0.000000959 0.000004660 16 6 0.000000887 -0.000000334 0.000001911 17 1 0.000002004 -0.000000015 0.000001254 18 1 0.000003722 0.000004429 -0.000002041 19 1 -0.000000191 0.000000835 -0.000002509 20 6 0.000009074 -0.000005750 0.000002600 21 1 0.000001067 0.000002270 0.000000941 22 1 0.000003691 -0.000001466 -0.000001114 23 1 -0.000005566 0.000002592 -0.000006214 24 6 0.000005827 -0.000017098 0.000022132 25 6 0.000002758 0.000016869 -0.000005134 26 6 -0.000008854 -0.000001816 -0.000001359 27 1 -0.000001189 0.000000996 -0.000000806 28 6 -0.000000319 -0.000002275 0.000007815 29 6 -0.000003626 -0.000001133 -0.000003695 30 1 -0.000000295 -0.000000020 0.000001826 31 6 0.000001129 0.000006670 -0.000008906 32 6 -0.000002429 -0.000000565 -0.000003041 33 1 -0.000004758 -0.000004585 0.000002254 34 1 -0.000001657 0.000003852 -0.000003147 35 1 0.000001826 -0.000000774 0.000002789 36 6 0.000000474 0.000001557 -0.000000070 37 1 -0.000004970 0.000001182 0.000001570 38 1 -0.000001593 -0.000000598 -0.000002312 39 1 -0.000000116 0.000002410 0.000002061 40 6 0.000001385 -0.000000038 -0.000001974 41 1 0.000000925 0.000001687 -0.000003295 42 1 -0.000003201 0.000002228 -0.000004019 43 1 -0.000005963 -0.000002165 -0.000002706 44 6 -0.000009852 0.000026423 -0.000007498 45 6 0.000000541 -0.000011811 0.000007826 46 6 0.000003476 -0.000002102 -0.000002968 47 1 0.000001956 -0.000002006 -0.000001041 48 6 0.000008659 0.000005848 0.000001004 49 6 0.000004434 0.000000726 -0.000004738 50 1 0.000001703 -0.000003149 0.000000696 51 6 -0.000008103 -0.000009529 0.000001174 52 6 0.000001960 -0.000001760 -0.000003027 53 1 0.000003121 -0.000004699 0.000001323 54 1 -0.000001383 -0.000001914 0.000000756 55 1 0.000003368 0.000003347 -0.000001569 56 6 0.000002501 -0.000003794 -0.000001828 57 1 0.000003498 -0.000002705 -0.000002995 58 1 -0.000000567 -0.000001332 -0.000000057 59 1 0.000004710 -0.000001858 0.000001928 60 6 0.000003179 -0.000002470 0.000004588 61 1 0.000001799 -0.000000494 0.000001229 62 1 -0.000000833 -0.000005371 0.000000338 63 1 0.000004874 -0.000001297 -0.000003196 64 6 -0.000003753 0.000002768 -0.000006954 65 6 -0.000004130 0.000004974 0.000000043 66 6 -0.000001676 -0.000008205 0.000001784 67 1 -0.000000940 -0.000000883 0.000000460 68 6 0.000002900 -0.000004925 -0.000002026 69 6 -0.000000528 0.000002002 0.000004221 70 1 -0.000000856 -0.000003355 -0.000000557 71 6 -0.000001410 -0.000007246 -0.000004011 72 6 0.000001600 0.000005243 0.000008225 73 1 0.000002232 -0.000003509 0.000000426 74 1 -0.000004583 -0.000000325 -0.000000847 75 1 -0.000001462 -0.000008101 -0.000000044 76 6 0.000000382 -0.000001366 -0.000001497 77 1 -0.000002197 -0.000002921 -0.000002739 78 1 -0.000000389 -0.000001983 0.000001916 79 1 -0.000002819 -0.000006252 0.000002838 80 6 0.000011784 0.000005226 -0.000000748 81 1 -0.000001105 -0.000007224 -0.000003201 82 1 -0.000004169 -0.000000866 0.000003614 83 1 0.000001431 -0.000002242 -0.000001489 84 1 0.000001215 0.000000305 -0.000003154 85 6 0.000001284 0.000000922 0.000001118 86 6 0.000000193 0.000007058 -0.000003487 87 1 0.000001459 0.000002283 0.000001244 88 1 0.000005365 0.000003673 -0.000000988 89 6 0.000001388 0.000000626 -0.000003286 90 6 0.000003459 0.000003241 -0.000001452 91 6 0.000010012 0.000001593 0.000005188 92 1 0.000001286 0.000002028 -0.000000489 93 1 0.000000772 0.000001596 0.000000226 94 6 0.000002875 -0.000000094 -0.000002718 95 6 -0.000004993 -0.000000384 -0.000002937 96 6 0.000000229 -0.000000826 0.000000868 97 6 -0.000006705 0.000000571 0.000008237 98 15 -0.000017757 -0.000011268 -0.000010710 99 1 -0.000003823 0.000001352 -0.000000171 100 1 0.000003604 -0.000000974 -0.000000970 101 1 0.000003087 0.000003230 0.000000101 102 1 0.000002740 0.000001690 -0.000008251 103 1 0.000000904 -0.000000209 0.000003559 104 1 0.000002192 0.000002578 0.000000355 105 14 0.000046629 -0.000010071 -0.000011968 106 6 -0.000006591 0.000001256 0.000013114 107 15 -0.000029151 0.000024536 0.000013176 108 6 0.000005191 0.000000896 -0.000008241 109 6 0.000008546 0.000007470 -0.000004697 110 6 0.000009026 0.000010866 -0.000017587 111 6 -0.000003021 -0.000014356 -0.000005498 112 6 0.000000670 0.000002821 -0.000006241 113 6 0.000007798 0.000005991 0.000008626 114 6 -0.000002125 -0.000003462 0.000000863 115 6 -0.000007413 0.000000804 0.000002651 116 6 0.000001749 -0.000005445 0.000000462 117 6 -0.000006320 -0.000004063 0.000006958 118 6 0.000003824 0.000007987 -0.000002303 119 6 -0.000004080 0.000003989 -0.000003648 120 1 -0.000002332 0.000003072 0.000000247 121 6 -0.000007879 0.000005557 0.000004040 122 1 -0.000007116 0.000000994 -0.000003132 123 1 0.000001531 0.000002760 -0.000000614 124 1 -0.000000876 0.000000903 -0.000002718 125 1 -0.000000093 0.000004130 0.000000906 126 1 0.000004239 -0.000001117 0.000005140 127 1 0.000002411 0.000001888 -0.000002268 128 1 0.000001297 0.000003285 -0.000001912 129 6 -0.000003815 -0.000006721 0.000007864 130 6 -0.000006190 -0.000001487 0.000000874 131 6 0.000006430 -0.000004719 0.000001041 132 6 -0.000001957 0.000001410 0.000001638 133 6 -0.000004040 -0.000002867 0.000005255 134 6 -0.000005705 -0.000005038 -0.000000063 135 6 0.000005242 0.000003901 0.000003895 136 6 -0.000001343 -0.000001848 -0.000000762 137 6 -0.000002865 0.000005152 -0.000001100 138 1 0.000000782 -0.000000918 0.000000861 139 6 -0.000005069 0.000006659 -0.000008447 140 1 0.000002523 0.000002038 0.000000431 141 1 -0.000003701 -0.000002230 0.000001092 142 1 0.000000853 -0.000002570 -0.000000317 143 1 -0.000000354 -0.000000061 -0.000001189 144 1 0.000001350 -0.000003896 -0.000007636 145 1 0.000001029 0.000000229 0.000003999 146 1 0.000003226 0.000001303 -0.000000608 147 1 -0.000001535 0.000000735 0.000001917 148 6 -0.000005804 -0.000004754 -0.000003764 149 1 0.000001471 -0.000005180 -0.000000124 150 1 -0.000002424 0.000003603 0.000001408 151 1 -0.000005408 -0.000002854 0.000001471 152 1 -0.000003890 -0.000001109 0.000000096 153 1 -0.000003726 -0.000001117 0.000001395 154 1 0.000002904 0.000002409 0.000002050 155 1 -0.000002578 -0.000006244 0.000003462 156 1 0.000001615 0.000002921 0.000003502 157 1 -0.000002320 0.000006050 0.000001015 158 1 -0.000000383 0.000000347 -0.000001566 159 6 0.000000247 -0.000004615 -0.000001999 160 6 -0.000001115 0.000000753 -0.000001889 161 1 0.000000090 -0.000004876 -0.000000560 162 1 -0.000002128 0.000001067 0.000000025 163 1 0.000002487 -0.000003130 0.000003148 164 1 -0.000000262 0.000000362 0.000002082 165 1 -0.000004997 0.000000735 0.000004170 166 1 -0.000004234 0.000000951 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046629 RMS 0.000005612 Leave Link 716 at Thu May 12 14:52:01 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000030884 RMS 0.000003966 Search for a local minimum. Step number 49 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39656D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 2.94D-09 DEPred=-6.04D-08 R=-4.86D-02 Trust test=-4.86D-02 RLast= 1.47D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 -1 ITU= 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00044 0.00125 0.00248 0.00433 Eigenvalues --- 0.00525 0.00531 0.00544 0.00554 0.00574 Eigenvalues --- 0.00577 0.00578 0.00580 0.00584 0.00584 Eigenvalues --- 0.00586 0.00595 0.00602 0.00606 0.00612 Eigenvalues --- 0.00618 0.00626 0.00637 0.00670 0.00848 Eigenvalues --- 0.00947 0.01110 0.01143 0.01173 0.01202 Eigenvalues --- 0.01208 0.01223 0.01244 0.01255 0.01263 Eigenvalues --- 0.01272 0.01284 0.01291 0.01294 0.01325 Eigenvalues --- 0.01351 0.01390 0.01401 0.01414 0.01424 Eigenvalues --- 0.01444 0.01450 0.01461 0.01465 0.01471 Eigenvalues --- 0.01475 0.01487 0.01511 0.01517 0.01574 Eigenvalues --- 0.01625 0.01654 0.01719 0.01761 0.01766 Eigenvalues --- 0.01801 0.01828 0.01885 0.01902 0.01906 Eigenvalues --- 0.01933 0.01940 0.01953 0.01962 0.01979 Eigenvalues --- 0.02018 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02032 0.02033 0.02034 0.02035 0.02036 Eigenvalues --- 0.02039 0.02041 0.02048 0.02048 0.02051 Eigenvalues --- 0.02053 0.02055 0.02058 0.02062 0.02062 Eigenvalues --- 0.02065 0.02074 0.02080 0.02103 0.02112 Eigenvalues --- 0.02270 0.02378 0.02656 0.03160 0.03245 Eigenvalues --- 0.03533 0.03649 0.04057 0.04243 0.04528 Eigenvalues --- 0.05125 0.05557 0.06171 0.06490 0.06658 Eigenvalues --- 0.06906 0.06941 0.06967 0.06993 0.06998 Eigenvalues --- 0.07021 0.07048 0.07052 0.07054 0.07055 Eigenvalues --- 0.07064 0.07064 0.07065 0.07067 0.07069 Eigenvalues --- 0.07070 0.07082 0.07091 0.07098 0.07110 Eigenvalues --- 0.07115 0.07126 0.07130 0.07133 0.07144 Eigenvalues --- 0.07146 0.07148 0.07148 0.07150 0.07153 Eigenvalues --- 0.07159 0.07161 0.07164 0.07173 0.07177 Eigenvalues --- 0.07182 0.07189 0.07199 0.07200 0.07216 Eigenvalues --- 0.07218 0.07233 0.07266 0.07293 0.07316 Eigenvalues --- 0.07383 0.07495 0.07530 0.07869 0.08305 Eigenvalues --- 0.08802 0.09943 0.10894 0.11163 0.11313 Eigenvalues --- 0.12172 0.12355 0.13541 0.14496 0.15392 Eigenvalues --- 0.15592 0.15720 0.15842 0.15931 0.15956 Eigenvalues --- 0.15974 0.15975 0.15981 0.15990 0.15990 Eigenvalues --- 0.15993 0.15995 0.15995 0.15996 0.15997 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16004 Eigenvalues --- 0.16005 0.16006 0.16007 0.16008 0.16009 Eigenvalues --- 0.16010 0.16018 0.16022 0.16029 0.16032 Eigenvalues --- 0.16037 0.16066 0.16097 0.16115 0.16131 Eigenvalues --- 0.16152 0.16201 0.16282 0.16446 0.16572 Eigenvalues --- 0.16712 0.16762 0.17165 0.17711 0.18451 Eigenvalues --- 0.19647 0.20947 0.21165 0.21248 0.21461 Eigenvalues --- 0.21744 0.21787 0.21993 0.22408 0.23206 Eigenvalues --- 0.23367 0.23438 0.23461 0.23465 0.23468 Eigenvalues --- 0.23473 0.23478 0.23480 0.23489 0.23493 Eigenvalues --- 0.23498 0.23504 0.23509 0.23539 0.23547 Eigenvalues --- 0.23726 0.24161 0.24291 0.24494 0.24792 Eigenvalues --- 0.24880 0.24895 0.24938 0.24953 0.24967 Eigenvalues --- 0.24971 0.24982 0.24989 0.24995 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25003 0.25035 Eigenvalues --- 0.25049 0.25146 0.25171 0.25294 0.25382 Eigenvalues --- 0.25468 0.25768 0.26277 0.26969 0.27924 Eigenvalues --- 0.29000 0.29184 0.29879 0.30235 0.30530 Eigenvalues --- 0.30594 0.30624 0.30642 0.30767 0.30810 Eigenvalues --- 0.30857 0.30922 0.30931 0.30936 0.30943 Eigenvalues --- 0.30949 0.30957 0.30983 0.31020 0.31067 Eigenvalues --- 0.31098 0.31215 0.31265 0.31444 0.31600 Eigenvalues --- 0.32001 0.32293 0.32675 0.32975 0.33281 Eigenvalues --- 0.33301 0.33314 0.33325 0.33336 0.33342 Eigenvalues --- 0.33357 0.33379 0.33423 0.33449 0.33485 Eigenvalues --- 0.33505 0.33506 0.33528 0.33569 0.33575 Eigenvalues --- 0.33583 0.33589 0.33605 0.33615 0.33620 Eigenvalues --- 0.33622 0.33643 0.33650 0.33652 0.33653 Eigenvalues --- 0.33657 0.33668 0.33675 0.33680 0.33691 Eigenvalues --- 0.33697 0.33707 0.33712 0.33717 0.33721 Eigenvalues --- 0.33727 0.33733 0.33739 0.33740 0.33746 Eigenvalues --- 0.33748 0.33757 0.33760 0.33765 0.33770 Eigenvalues --- 0.33776 0.33781 0.33792 0.33804 0.33813 Eigenvalues --- 0.33818 0.33821 0.33854 0.33877 0.33911 Eigenvalues --- 0.33921 0.33942 0.33975 0.33986 0.34000 Eigenvalues --- 0.34054 0.34088 0.34204 0.34265 0.34346 Eigenvalues --- 0.34361 0.34404 0.34412 0.34447 0.34455 Eigenvalues --- 0.34465 0.34468 0.34472 0.34474 0.34476 Eigenvalues --- 0.34480 0.34502 0.34525 0.34532 0.34540 Eigenvalues --- 0.34543 0.34588 0.34689 0.34794 0.35118 Eigenvalues --- 0.36109 0.36718 0.37608 0.38099 0.38540 Eigenvalues --- 0.38743 0.39137 0.39205 0.39532 0.39664 Eigenvalues --- 0.39952 0.40303 0.40527 0.40655 0.40847 Eigenvalues --- 0.41195 0.41684 0.42317 0.42355 0.42480 Eigenvalues --- 0.42510 0.42628 0.42787 0.43202 0.43326 Eigenvalues --- 0.43692 0.44070 0.44148 0.44205 0.44229 Eigenvalues --- 0.44321 0.44499 0.44567 0.44622 0.44640 Eigenvalues --- 0.44677 0.44678 0.44696 0.44743 0.45083 Eigenvalues --- 0.45163 0.45185 0.45263 0.45326 0.45351 Eigenvalues --- 0.45402 0.45440 0.45570 0.46300 0.47841 Eigenvalues --- 0.49823 0.56236 0.62946 0.68462 0.80442 Eigenvalues --- 0.82774 0.86509 0.94048 1.06688 1.09582 Eigenvalues --- 1.11508 1.22870 Eigenvalue 1 is 6.75D-05 Eigenvector: D403 D111 D112 D406 D404 1 -0.28045 0.27622 0.27540 -0.27488 -0.27461 D405 D407 D113 D408 D114 1 -0.27125 -0.26904 0.26744 -0.26568 0.26182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.92411222D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.69D-08 SmlDif= 1.00D-05 RMS Error= 0.1006346381D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.44198 -0.00856 -0.55015 -0.16565 0.28237 Iteration 1 RMS(Cart)= 0.00069071 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.71D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60415 -0.00001 -0.00001 -0.00005 -0.00005 4.60409 R2 3.52483 0.00000 -0.00002 0.00000 -0.00002 3.52481 R3 3.53221 0.00000 -0.00002 0.00003 0.00001 3.53222 R4 4.31875 0.00001 -0.00004 0.00001 -0.00003 4.31872 R5 4.30669 0.00000 0.00008 -0.00001 0.00007 4.30677 R6 3.52225 0.00001 0.00001 0.00002 0.00003 3.52228 R7 3.51704 0.00000 0.00000 0.00000 -0.00001 3.51703 R8 4.73947 0.00001 -0.00021 -0.00001 -0.00023 4.73924 R9 2.68544 0.00000 0.00001 0.00001 0.00002 2.68546 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65067 0.00000 0.00001 0.00000 0.00000 2.65067 R12 2.85705 0.00000 0.00001 -0.00001 0.00000 2.85705 R13 2.06038 0.00000 -0.00001 0.00000 0.00000 2.06038 R14 2.63568 0.00000 0.00000 0.00000 0.00000 2.63568 R15 2.64064 0.00000 -0.00001 0.00000 -0.00001 2.64063 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64232 0.00001 0.00000 0.00000 0.00000 2.64233 R19 2.83983 0.00000 0.00000 0.00000 0.00001 2.83984 R20 2.07280 0.00000 -0.00001 0.00000 -0.00001 2.07279 R21 2.06923 -0.00001 0.00000 -0.00001 -0.00001 2.06922 R22 2.06611 0.00000 0.00002 -0.00001 0.00001 2.06612 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R26 2.06382 0.00000 0.00001 0.00000 0.00000 2.06383 R27 2.07003 0.00000 0.00000 0.00000 0.00000 2.07004 R28 2.07531 -0.00001 0.00000 -0.00001 -0.00001 2.07530 R29 2.66572 0.00000 -0.00002 0.00000 -0.00001 2.66570 R30 2.69330 -0.00002 0.00002 -0.00001 0.00002 2.69332 R31 2.65302 0.00001 0.00001 0.00000 0.00001 2.65304 R32 2.84938 0.00000 0.00002 0.00000 0.00002 2.84940 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63198 0.00001 -0.00002 0.00000 -0.00001 2.63196 R35 2.64731 0.00000 0.00002 0.00000 0.00002 2.64733 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85625 R37 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R38 2.63989 0.00000 -0.00001 0.00000 -0.00001 2.63988 R39 2.86075 -0.00001 0.00000 -0.00001 0.00000 2.86075 R40 2.06083 -0.00001 0.00000 -0.00001 -0.00001 2.06083 R41 2.07223 0.00000 0.00001 0.00000 0.00000 2.07223 R42 2.07418 0.00000 -0.00001 0.00000 -0.00001 2.07418 R43 2.07808 0.00000 -0.00001 -0.00001 -0.00002 2.07806 R44 2.07759 0.00000 0.00002 0.00001 0.00002 2.07762 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07396 0.00000 -0.00001 0.00000 -0.00001 2.07394 R47 2.07202 -0.00001 0.00000 0.00000 0.00000 2.07201 R48 2.07958 0.00000 0.00000 0.00000 0.00000 2.07957 R49 2.66690 -0.00001 0.00001 -0.00001 0.00000 2.66690 R50 2.69481 0.00000 0.00001 0.00001 0.00002 2.69483 R51 2.65138 0.00001 0.00000 0.00000 0.00001 2.65138 R52 2.84642 0.00000 0.00000 0.00001 0.00001 2.84643 R53 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R54 2.63365 0.00001 -0.00001 0.00000 0.00000 2.63364 R55 2.64630 0.00000 0.00000 0.00000 0.00000 2.64631 R56 2.85675 0.00000 0.00000 0.00000 0.00000 2.85674 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64185 0.00001 -0.00001 0.00000 -0.00001 2.64184 R59 2.86299 0.00001 0.00000 0.00000 0.00001 2.86300 R60 2.07592 0.00000 0.00000 0.00000 0.00000 2.07591 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R62 2.06333 -0.00001 -0.00001 0.00000 -0.00001 2.06332 R63 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R64 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 R68 2.07722 0.00000 0.00000 -0.00001 0.00000 2.07722 R69 2.68994 0.00000 0.00000 0.00001 0.00000 2.68995 R70 2.68618 0.00001 0.00001 0.00000 0.00001 2.68619 R71 2.64730 0.00001 0.00000 0.00000 0.00000 2.64731 R72 2.86282 0.00001 0.00001 0.00000 0.00001 2.86283 R73 2.06130 0.00000 0.00000 0.00000 0.00000 2.06129 R74 2.63972 0.00000 -0.00001 0.00000 -0.00001 2.63971 R75 2.63995 0.00000 0.00000 0.00000 0.00000 2.63995 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R78 2.64685 0.00000 0.00000 -0.00001 -0.00001 2.64684 R79 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R80 2.07598 0.00000 -0.00001 0.00000 -0.00001 2.07597 R81 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R82 2.07522 -0.00001 0.00001 -0.00001 0.00000 2.07523 R83 2.07460 0.00000 0.00000 0.00000 -0.00001 2.07460 R84 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 R85 2.07484 0.00000 0.00001 0.00000 0.00000 2.07485 R86 2.07297 -0.00001 -0.00001 0.00000 -0.00001 2.07296 R87 2.06935 -0.00001 0.00000 0.00000 0.00000 2.06935 R88 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R89 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R90 2.85642 0.00000 0.00000 0.00000 0.00000 2.85643 R91 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 R92 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 R93 2.63543 0.00000 0.00000 0.00001 0.00001 2.63544 R94 2.63999 0.00000 -0.00001 -0.00001 -0.00001 2.63998 R95 2.65259 0.00001 0.00000 0.00000 -0.00001 2.65259 R96 2.06147 0.00000 -0.00001 0.00000 0.00000 2.06146 R97 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R98 2.64307 0.00000 0.00001 0.00001 0.00001 2.64308 R99 2.68688 0.00000 0.00001 0.00001 0.00002 2.68690 R100 2.85772 0.00000 0.00000 -0.00001 -0.00001 2.85772 R101 2.69961 0.00000 -0.00001 0.00000 -0.00001 2.69960 R102 2.86434 0.00000 0.00000 0.00000 0.00000 2.86433 R103 3.50909 0.00000 -0.00003 0.00002 -0.00002 3.50907 R104 2.07609 -0.00001 -0.00001 -0.00001 -0.00002 2.07607 R105 2.07401 0.00000 0.00000 0.00000 0.00000 2.07400 R106 2.06878 0.00000 0.00001 0.00002 0.00002 2.06881 R107 2.07496 -0.00001 0.00001 -0.00001 -0.00001 2.07495 R108 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R109 2.07772 0.00000 0.00000 0.00000 0.00000 2.07771 R110 4.33368 0.00002 -0.00002 0.00008 0.00006 4.33374 R111 3.50468 0.00000 0.00000 -0.00001 0.00000 3.50468 R112 4.37289 -0.00003 -0.00013 -0.00012 -0.00025 4.37264 R113 2.69098 -0.00001 0.00000 -0.00001 -0.00001 2.69097 R114 2.68302 0.00000 0.00000 -0.00001 -0.00001 2.68301 R115 3.50643 0.00001 0.00000 0.00001 0.00001 3.50645 R116 3.55387 0.00002 -0.00002 0.00005 0.00003 3.55390 R117 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R118 2.85243 0.00000 0.00001 0.00000 0.00001 2.85244 R119 2.65125 0.00000 0.00000 0.00000 0.00000 2.65125 R120 2.85127 0.00000 0.00001 0.00000 0.00001 2.85128 R121 2.69373 0.00000 0.00001 0.00000 0.00001 2.69374 R122 2.68598 0.00000 0.00000 -0.00001 -0.00001 2.68597 R123 2.68744 0.00001 0.00002 0.00002 0.00004 2.68748 R124 2.69362 0.00000 0.00000 -0.00001 -0.00001 2.69361 R125 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R126 2.64317 0.00001 0.00000 0.00001 0.00001 2.64318 R127 2.06950 -0.00001 0.00000 0.00000 -0.00001 2.06949 R128 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R129 2.07329 0.00000 0.00001 0.00000 0.00001 2.07330 R130 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R131 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R132 2.07289 -0.00001 -0.00001 0.00000 -0.00001 2.07288 R133 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R134 2.06533 0.00000 0.00000 0.00000 0.00001 2.06533 R135 2.64158 0.00000 -0.00001 0.00000 -0.00001 2.64157 R136 2.85874 0.00000 0.00001 0.00000 0.00001 2.85875 R137 2.65160 0.00000 0.00001 0.00000 0.00002 2.65162 R138 2.85862 0.00000 0.00002 0.00000 0.00002 2.85863 R139 2.65150 0.00000 -0.00002 -0.00001 -0.00003 2.65148 R140 2.85171 0.00000 0.00001 -0.00001 0.00001 2.85171 R141 2.64543 0.00000 0.00002 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-0.00233 -0.00165 -0.00399 -1.43330 D407 0.65117 0.00000 -0.00229 -0.00162 -0.00390 0.64726 D408 2.76548 0.00000 -0.00225 -0.00160 -0.00385 2.76162 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006710 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-4.681646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 14:52:14 2016, MaxMem= 2147483648 cpu: 97.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.35D-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 15 0 -0.512415 0.139035 1.699202 2 15 0 3.397779 0.738019 1.252559 3 14 0 1.678485 -0.751541 1.113720 4 6 0 -1.194687 1.688311 2.482405 5 6 0 -2.513264 1.674569 3.012167 6 6 0 -3.043277 2.864129 3.533252 7 1 0 -4.060107 2.845761 3.926301 8 6 0 -2.329858 4.062480 3.550494 9 6 0 -1.033719 4.053260 3.028418 10 1 0 -0.448847 4.973361 3.027537 11 6 0 -0.455513 2.897365 2.494834 12 6 0 -3.408698 0.456709 3.040730 13 1 0 -3.129501 -0.226511 3.852143 14 1 0 -4.450399 0.761322 3.185864 15 1 0 -3.360523 -0.109335 2.106557 16 6 0 -2.948829 5.335213 4.079982 17 1 0 -3.363113 5.938703 3.257939 18 1 0 -3.767238 5.118042 4.777975 19 1 0 -2.202909 5.953520 4.596460 20 6 0 0.942895 2.983227 1.951310 21 1 0 0.990749 2.569116 0.941869 22 1 0 1.294757 4.020029 1.917094 23 1 0 1.641035 2.405046 2.571276 24 6 0 -0.870418 -1.176132 2.978253 25 6 0 -1.695665 -2.298204 2.755096 26 6 0 -1.823874 -3.263516 3.766404 27 1 0 -2.460515 -4.129309 3.579231 28 6 0 -1.166778 -3.152462 4.989398 29 6 0 -0.351239 -2.031882 5.193680 30 1 0 0.180590 -1.923907 6.139829 31 6 0 -0.181635 -1.045459 4.219147 32 6 0 -2.486436 -2.527482 1.491894 33 1 0 -2.128972 -1.925633 0.655664 34 1 0 -2.438063 -3.582161 1.195587 35 1 0 -3.543421 -2.274260 1.644873 36 6 0 -1.311589 -4.206733 6.062737 37 1 0 -0.341004 -4.670069 6.291944 38 1 0 -1.689519 -3.768521 6.997552 39 1 0 -2.003315 -4.998409 5.749700 40 6 0 0.739838 0.113834 4.533232 41 1 0 0.196234 1.067003 4.554057 42 1 0 1.217011 -0.035007 5.509132 43 1 0 1.536601 0.214573 3.780877 44 6 0 3.932716 2.413154 0.634555 45 6 0 3.317922 3.162274 -0.391362 46 6 0 3.776787 4.457098 -0.676712 47 1 0 3.287901 5.019446 -1.474182 48 6 0 4.845432 5.034450 0.006631 49 6 0 5.466085 4.272517 1.004266 50 1 0 6.312598 4.694510 1.548086 51 6 0 5.031116 2.987047 1.340079 52 6 0 2.213323 2.626758 -1.264245 53 1 0 1.358090 3.316081 -1.277322 54 1 0 2.566393 2.516494 -2.298506 55 1 0 1.853435 1.650542 -0.933111 56 6 0 5.312874 6.438864 -0.300660 57 1 0 4.962702 7.147237 0.465669 58 1 0 6.409768 6.496812 -0.319294 59 1 0 4.930676 6.780486 -1.270946 60 6 0 5.765388 2.254688 2.444539 61 1 0 6.237675 1.334834 2.074095 62 1 0 6.543546 2.896371 2.876030 63 1 0 5.073771 1.951483 3.243294 64 6 0 4.755964 -0.430626 0.749150 65 6 0 5.183567 -1.405777 1.693858 66 6 0 6.169263 -2.332275 1.329840 67 1 0 6.480876 -3.077619 2.062765 68 6 0 6.773161 -2.320591 0.070303 69 6 0 6.377390 -1.328702 -0.830327 70 1 0 6.846925 -1.285699 -1.814137 71 6 0 5.385117 -0.388558 -0.524812 72 6 0 4.628225 -1.482258 3.101265 73 1 0 3.588466 -1.836836 3.103274 74 1 0 5.231660 -2.166155 3.712048 75 1 0 4.620485 -0.490081 3.571890 76 6 0 7.804898 -3.356828 -0.312885 77 1 0 8.347831 -3.721883 0.568697 78 1 0 7.329087 -4.227802 -0.790184 79 1 0 8.533046 -2.948474 -1.026023 80 6 0 5.038265 0.628994 -1.585304 81 1 0 5.410021 1.625778 -1.317816 82 1 0 5.477495 0.337277 -2.545050 83 1 0 3.955644 0.708896 -1.719894 84 1 0 -5.161269 6.361740 -3.404108 85 6 0 -5.282194 5.474494 -4.038971 86 6 0 -4.717820 4.242936 -3.368488 87 1 0 -4.768085 5.675457 -4.991575 88 1 0 -6.349874 5.349932 -4.263864 89 6 0 -3.738294 4.339320 -2.380462 90 6 0 -5.147768 2.963006 -3.727071 91 6 0 -3.181140 3.216819 -1.748076 92 1 0 -3.402534 5.328727 -2.066846 93 1 0 -5.920200 2.853778 -4.489502 94 6 0 -4.614389 1.807919 -3.146098 95 6 0 -3.610586 1.917958 -2.135614 96 6 0 -2.170902 3.502201 -0.659571 97 6 0 -5.153214 0.474524 -3.624837 98 15 0 -2.983143 0.279101 -1.528480 99 1 0 -1.140855 3.335822 -1.003463 100 1 0 -2.252833 4.546553 -0.332227 101 1 0 -2.306003 2.867054 0.221818 102 1 0 -5.705517 -0.046864 -2.831893 103 1 0 -5.827046 0.620017 -4.478271 104 1 0 -4.336208 -0.195324 -3.929237 105 14 0 -0.940088 0.515714 -0.513966 106 6 0 -4.394546 -0.466185 -0.584011 107 15 0 0.501580 -1.212228 -1.052433 108 6 0 -4.663236 -1.848062 -0.798504 109 6 0 -5.258224 0.271621 0.267751 110 6 0 1.654248 -0.873676 -2.466554 111 6 0 -0.082150 -2.968034 -1.388929 112 6 0 -5.745866 -2.452306 -0.153242 113 6 0 -3.801656 -2.706437 -1.692538 114 6 0 -6.332577 -0.382967 0.888750 115 6 0 -5.078448 1.740792 0.560669 116 6 0 2.801287 -1.714804 -2.560107 117 6 0 1.458069 0.138009 -3.445458 118 6 0 0.047071 -4.028205 -0.449857 119 6 0 -0.682256 -3.247113 -2.651366 120 1 0 -5.929896 -3.513319 -0.327730 121 6 0 -6.593766 -1.740637 0.701730 122 1 0 -2.795700 -2.832692 -1.278520 123 1 0 -4.239572 -3.705105 -1.811714 124 1 0 -3.676305 -2.251439 -2.682985 125 1 0 -6.981118 0.195167 1.548248 126 1 0 -5.386888 2.363105 -0.288343 127 1 0 -5.673009 2.029646 1.435807 128 1 0 -4.032080 1.978902 0.767807 129 6 0 3.701000 -1.531527 -3.614115 130 6 0 3.122182 -2.811795 -1.569073 131 6 0 2.418070 0.295791 -4.456597 132 6 0 0.257794 1.056512 -3.508915 133 6 0 -0.445446 -5.300077 -0.779189 134 6 0 0.729219 -3.902731 0.890365 135 6 0 -1.119584 -4.546116 -2.936153 136 6 0 -0.941381 -2.200057 -3.707819 137 6 0 -7.745267 -2.427033 1.399983 138 1 0 4.572993 -2.182909 -3.668115 139 6 0 3.541491 -0.523207 -4.564848 140 1 0 2.403299 -3.637502 -1.636636 141 1 0 4.128738 -3.201953 -1.751990 142 1 0 3.106777 -2.439024 -0.537415 143 1 0 2.261977 1.079817 -5.198088 144 1 0 0.279503 1.813039 -2.716890 145 1 0 0.236497 1.579464 -4.473174 146 1 0 -0.686734 0.514537 -3.403849 147 1 0 -0.346246 -6.097526 -0.042481 148 6 0 -1.027795 -5.587229 -2.013035 149 1 0 0.292885 -3.121574 1.517252 150 1 0 0.654660 -4.847098 1.443251 151 1 0 1.791240 -3.656276 0.774513 152 1 0 -1.574856 -4.735259 -3.908590 153 1 0 -0.013943 -1.833957 -4.161363 154 1 0 -1.572150 -2.615721 -4.502641 155 1 0 -1.473043 -1.345134 -3.272488 156 1 0 -8.378523 -2.966389 0.681298 157 1 0 -7.380998 -3.166637 2.128551 158 1 0 -8.372113 -1.703894 1.936469 159 6 0 4.575392 -0.300335 -5.642544 160 6 0 -1.567606 -6.962442 -2.328343 161 1 0 5.402821 0.318102 -5.261052 162 1 0 5.006568 -1.250991 -5.982551 163 1 0 4.145072 0.219293 -6.507946 164 1 0 -2.652494 -7.006368 -2.147271 165 1 0 -1.401411 -7.221511 -3.382239 166 1 0 -1.094484 -7.728354 -1.700918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304743 0.0219826 0.0205937 Leave Link 202 at Thu May 12 14:52:16 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.5073800458 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= 166 NActive= 166 NUniq= 166 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= -0.4561839460 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0511960998 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 14:52:19 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851422676 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 15:08:37 2016, MaxMem= 2147483648 cpu: 7795.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 15:08:44 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000013 -0.000037 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 May 12 15:09:10 2016, MaxMem= 2147483648 cpu: 204.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801642614 DIIS: error= 3.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801642614 IErMin= 1 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.80D-04 OVMax= 4.42D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 E= -4739.89802244761 Delta-E= -0.000006021466 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802244761 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 3.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.100D+01 Coeff: -0.400D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.25D-05 DE=-6.02D-06 OVMax= 6.71D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.92D-01 E= -4739.89802241325 Delta-E= 0.000000034353 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802244761 IErMin= 2 ErrMin= 1.11D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.707D+00 0.297D+00 Coeff: -0.418D-02 0.707D+00 0.297D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.90D-05 DE= 3.44D-08 OVMax= 6.17D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-08 CP: 1.00D+00 9.97D-01 2.54D-01 E= -4739.89802245349 Delta-E= -0.000000040236 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802245349 IErMin= 4 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.350D+00 0.217D+00 0.435D+00 Coeff: -0.227D-02 0.350D+00 0.217D+00 0.435D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=5.43D-06 DE=-4.02D-08 OVMax= 1.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 9.97D-01 3.36D-01 3.83D-01 E= -4739.89802245707 Delta-E= -0.000000003583 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802245707 IErMin= 5 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-03 0.139D+00 0.113D+00 0.340D+00 0.409D+00 Coeff: -0.947D-03 0.139D+00 0.113D+00 0.340D+00 0.409D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.78D-06 DE=-3.58D-09 OVMax= 7.72D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.42D-09 CP: 1.00D+00 9.97D-01 3.24D-01 4.95D-01 4.32D-01 E= -4739.89802245683 Delta-E= 0.000000000247 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -4739.89802245707 IErMin= 6 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.297D-01 0.405D-01 0.171D+00 0.325D+00 0.434D+00 Coeff: -0.235D-03 0.297D-01 0.405D-01 0.171D+00 0.325D+00 0.434D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=1.49D-06 DE= 2.47D-10 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.96D-09 CP: 1.00D+00 9.97D-01 3.36D-01 5.04D-01 5.39D-01 CP: 3.84D-01 E= -4739.89802245674 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -4739.89802245707 IErMin= 7 ErrMin= 6.14D-08 ErrMax= 6.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-04 0.313D-02 0.152D-01 0.827D-01 0.190D+00 0.333D+00 Coeff-Com: 0.377D+00 Coeff: -0.468D-04 0.313D-02 0.152D-01 0.827D-01 0.190D+00 0.333D+00 Coeff: 0.377D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=4.98D-07 DE= 8.73D-11 OVMax= 1.35D-06 SCF Done: E(RB97D) = -4739.89802246 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0031 KE= 4.725050176287D+03 PE=-4.486288820276D+04 EE= 1.852688880791D+04 Leave Link 502 at Thu May 12 15:18:40 2016, MaxMem= 2147483648 cpu: 4505.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 15:18:44 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 15:18:44 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 15:21:31 2016, MaxMem= 2147483648 cpu: 1330.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58587882D-01-4.23699028D-01-1.01312534D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009787 0.000003921 0.000021284 2 15 0.000005436 -0.000020804 0.000010281 3 14 0.000001017 0.000016194 0.000006054 4 6 -0.000009459 0.000002654 0.000003644 5 6 0.000000049 -0.000004071 0.000004841 6 6 0.000006958 -0.000002016 -0.000002867 7 1 -0.000002005 0.000002958 0.000001022 8 6 -0.000000750 0.000004490 0.000004576 9 6 0.000001381 0.000006389 -0.000007994 10 1 0.000002942 -0.000000250 -0.000001092 11 6 0.000006965 -0.000007258 0.000003779 12 6 0.000002078 0.000002698 -0.000012613 13 1 0.000001755 0.000001370 0.000002386 14 1 0.000004148 0.000001358 -0.000002471 15 1 -0.000002047 0.000002116 0.000006128 16 6 0.000000278 0.000001142 0.000002120 17 1 0.000002181 -0.000000124 0.000000399 18 1 0.000003904 0.000002758 -0.000001579 19 1 0.000000621 0.000000618 -0.000002216 20 6 0.000009767 -0.000002608 0.000000029 21 1 0.000000573 -0.000000497 0.000000659 22 1 0.000001414 -0.000000738 0.000001469 23 1 -0.000005733 0.000002608 -0.000002894 24 6 0.000005018 -0.000014480 0.000025997 25 6 -0.000002459 0.000016640 -0.000009753 26 6 -0.000007431 -0.000001032 -0.000004917 27 1 -0.000001014 0.000000376 0.000000038 28 6 0.000001947 0.000001092 0.000009261 29 6 -0.000004508 -0.000003680 -0.000000848 30 1 0.000000234 0.000000894 0.000002094 31 6 -0.000000070 0.000008286 -0.000012611 32 6 -0.000000628 -0.000002458 -0.000003725 33 1 -0.000002426 -0.000001475 0.000003825 34 1 -0.000002292 0.000003149 -0.000000779 35 1 -0.000000594 0.000000926 0.000002818 36 6 0.000000521 0.000000530 0.000000420 37 1 -0.000004348 0.000001472 0.000000864 38 1 -0.000001802 0.000000427 -0.000001959 39 1 -0.000000658 0.000002343 0.000001120 40 6 0.000001265 -0.000002944 -0.000002996 41 1 -0.000002084 0.000003460 -0.000003342 42 1 -0.000002713 0.000000789 -0.000003444 43 1 -0.000003634 -0.000000078 -0.000002666 44 6 -0.000003156 0.000028308 -0.000009725 45 6 -0.000002026 -0.000013312 0.000005696 46 6 0.000003513 -0.000002158 -0.000000257 47 1 0.000001694 -0.000001654 -0.000001546 48 6 0.000008380 0.000004660 0.000000377 49 6 0.000004484 0.000001827 -0.000005531 50 1 0.000001948 -0.000002578 0.000001124 51 6 -0.000009659 -0.000016447 0.000001385 52 6 0.000001808 0.000000107 -0.000004780 53 1 0.000002973 -0.000003708 0.000000840 54 1 -0.000001232 -0.000001684 0.000001213 55 1 0.000002226 0.000003934 -0.000000594 56 6 0.000002866 -0.000002008 -0.000001892 57 1 0.000002800 -0.000003205 -0.000002145 58 1 0.000000095 -0.000002291 0.000000042 59 1 0.000004093 -0.000002656 0.000001358 60 6 0.000000029 -0.000002794 0.000005654 61 1 0.000001758 -0.000001481 -0.000000802 62 1 -0.000001072 -0.000003976 -0.000000433 63 1 0.000003517 -0.000002309 -0.000002892 64 6 -0.000000681 -0.000003871 -0.000006468 65 6 -0.000006427 0.000008660 0.000001797 66 6 -0.000002239 -0.000007312 0.000000964 67 1 -0.000001089 -0.000002003 0.000000791 68 6 0.000003896 -0.000005391 -0.000001471 69 6 -0.000000625 0.000003570 0.000003913 70 1 -0.000000274 -0.000003142 -0.000001529 71 6 -0.000003146 -0.000006739 -0.000002028 72 6 0.000001397 0.000004589 0.000006252 73 1 0.000000495 -0.000004004 0.000000313 74 1 -0.000002901 -0.000000780 -0.000001300 75 1 -0.000001865 -0.000006974 -0.000000919 76 6 0.000000899 -0.000003204 -0.000002340 77 1 -0.000002075 -0.000002476 -0.000001441 78 1 -0.000001161 -0.000002042 0.000002008 79 1 -0.000003126 -0.000004800 0.000002692 80 6 0.000007237 0.000002406 -0.000000562 81 1 0.000000061 -0.000004014 -0.000001654 82 1 -0.000003724 -0.000002188 0.000002841 83 1 0.000001673 -0.000002877 -0.000001165 84 1 0.000001650 0.000000175 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0.000000601 -0.000003016 0.000004148 132 6 -0.000000253 -0.000004524 0.000001524 133 6 -0.000003900 -0.000001306 0.000005730 134 6 -0.000003037 -0.000002034 -0.000002277 135 6 0.000001387 0.000004973 0.000004440 136 6 0.000000695 -0.000000775 -0.000000435 137 6 -0.000003101 0.000003779 -0.000000781 138 1 0.000001856 -0.000001694 0.000000131 139 6 -0.000001809 0.000002655 -0.000005688 140 1 0.000001307 -0.000000690 -0.000000898 141 1 -0.000002234 -0.000003236 -0.000000932 142 1 0.000000506 -0.000003847 -0.000001078 143 1 -0.000000744 0.000001041 -0.000000897 144 1 0.000002205 -0.000001069 -0.000004242 145 1 0.000002720 0.000001202 0.000002077 146 1 0.000005450 0.000001058 -0.000000620 147 1 -0.000002500 0.000000247 0.000002711 148 6 -0.000005898 -0.000005403 -0.000003343 149 1 0.000001339 -0.000003527 0.000001632 150 1 -0.000002297 0.000001824 0.000000512 151 1 -0.000006314 -0.000003090 0.000000262 152 1 -0.000002831 -0.000000636 -0.000001899 153 1 -0.000002533 -0.000000558 0.000000823 154 1 0.000003009 0.000000557 0.000001973 155 1 -0.000001500 -0.000003845 0.000003068 156 1 0.000001386 0.000002973 0.000002364 157 1 -0.000001606 0.000005613 0.000000914 158 1 -0.000000111 0.000001516 -0.000001763 159 6 0.000002237 -0.000002365 -0.000001622 160 6 -0.000002074 -0.000000126 -0.000001647 161 1 0.000000459 -0.000004775 -0.000000976 162 1 -0.000002728 -0.000000409 0.000000501 163 1 0.000000978 -0.000002844 0.000002862 164 1 -0.000000807 0.000000920 0.000001835 165 1 -0.000003810 0.000001200 0.000003200 166 1 -0.000003616 0.000000975 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028308 RMS 0.000005131 Leave Link 716 at Thu May 12 15:21:31 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000030103 RMS 0.000003604 Search for a local minimum. Step number 50 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36042D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.72D-07 DEPred=-4.68D-08 R=-3.66D+00 Trust test=-3.66D+00 RLast= 1.35D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 1 ITU= -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00047 0.00114 0.00254 0.00415 Eigenvalues --- 0.00499 0.00530 0.00543 0.00550 0.00572 Eigenvalues --- 0.00577 0.00577 0.00579 0.00583 0.00584 Eigenvalues --- 0.00586 0.00595 0.00600 0.00607 0.00615 Eigenvalues --- 0.00618 0.00627 0.00637 0.00668 0.00850 Eigenvalues --- 0.00942 0.01110 0.01146 0.01176 0.01203 Eigenvalues --- 0.01208 0.01223 0.01250 0.01255 0.01264 Eigenvalues --- 0.01269 0.01286 0.01290 0.01294 0.01325 Eigenvalues --- 0.01351 0.01389 0.01405 0.01412 0.01426 Eigenvalues --- 0.01444 0.01451 0.01461 0.01466 0.01471 Eigenvalues --- 0.01475 0.01483 0.01511 0.01514 0.01576 Eigenvalues --- 0.01627 0.01656 0.01719 0.01760 0.01775 Eigenvalues --- 0.01824 0.01834 0.01882 0.01904 0.01907 Eigenvalues --- 0.01929 0.01939 0.01948 0.01963 0.01991 Eigenvalues --- 0.02018 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02032 0.02033 0.02034 0.02035 0.02036 Eigenvalues --- 0.02039 0.02043 0.02047 0.02049 0.02051 Eigenvalues --- 0.02054 0.02056 0.02058 0.02061 0.02063 Eigenvalues --- 0.02064 0.02075 0.02081 0.02109 0.02141 Eigenvalues --- 0.02269 0.02378 0.02664 0.03164 0.03223 Eigenvalues --- 0.03515 0.03647 0.04121 0.04256 0.04509 Eigenvalues --- 0.05121 0.05569 0.06185 0.06476 0.06672 Eigenvalues --- 0.06908 0.06946 0.06968 0.06996 0.07003 Eigenvalues --- 0.07014 0.07046 0.07051 0.07053 0.07055 Eigenvalues --- 0.07063 0.07064 0.07065 0.07069 0.07069 Eigenvalues --- 0.07071 0.07079 0.07091 0.07097 0.07107 Eigenvalues --- 0.07110 0.07120 0.07126 0.07132 0.07144 Eigenvalues --- 0.07146 0.07148 0.07148 0.07150 0.07155 Eigenvalues --- 0.07158 0.07163 0.07166 0.07172 0.07177 Eigenvalues --- 0.07182 0.07186 0.07199 0.07206 0.07215 Eigenvalues --- 0.07219 0.07234 0.07263 0.07304 0.07342 Eigenvalues --- 0.07381 0.07495 0.07533 0.08014 0.08398 Eigenvalues --- 0.08741 0.09973 0.10560 0.10976 0.11350 Eigenvalues --- 0.12155 0.12449 0.13512 0.14315 0.15437 Eigenvalues --- 0.15606 0.15711 0.15832 0.15942 0.15956 Eigenvalues --- 0.15970 0.15977 0.15983 0.15990 0.15991 Eigenvalues --- 0.15993 0.15995 0.15995 0.15996 0.15997 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16004 Eigenvalues --- 0.16006 0.16006 0.16008 0.16008 0.16010 Eigenvalues --- 0.16010 0.16020 0.16025 0.16030 0.16035 Eigenvalues --- 0.16039 0.16068 0.16096 0.16116 0.16131 Eigenvalues --- 0.16150 0.16208 0.16234 0.16371 0.16553 Eigenvalues --- 0.16604 0.16808 0.17218 0.18059 0.18439 Eigenvalues --- 0.19739 0.20832 0.21167 0.21250 0.21374 Eigenvalues --- 0.21756 0.21789 0.22004 0.22348 0.23246 Eigenvalues --- 0.23385 0.23440 0.23459 0.23466 0.23469 Eigenvalues --- 0.23473 0.23478 0.23480 0.23490 0.23494 Eigenvalues --- 0.23500 0.23504 0.23510 0.23530 0.23547 Eigenvalues --- 0.23705 0.24100 0.24236 0.24517 0.24847 Eigenvalues --- 0.24875 0.24903 0.24941 0.24953 0.24961 Eigenvalues --- 0.24974 0.24980 0.24989 0.24995 0.24995 Eigenvalues --- 0.24998 0.24998 0.24999 0.25012 0.25039 Eigenvalues --- 0.25053 0.25132 0.25168 0.25307 0.25451 Eigenvalues --- 0.25632 0.25769 0.26595 0.27003 0.27803 Eigenvalues --- 0.28995 0.29159 0.29966 0.30278 0.30534 Eigenvalues --- 0.30593 0.30620 0.30637 0.30727 0.30806 Eigenvalues --- 0.30857 0.30921 0.30931 0.30938 0.30943 Eigenvalues --- 0.30949 0.30958 0.30984 0.31020 0.31071 Eigenvalues --- 0.31102 0.31210 0.31262 0.31459 0.31608 Eigenvalues --- 0.32047 0.32283 0.32824 0.33068 0.33281 Eigenvalues --- 0.33302 0.33314 0.33327 0.33337 0.33343 Eigenvalues --- 0.33359 0.33380 0.33425 0.33453 0.33489 Eigenvalues --- 0.33504 0.33508 0.33527 0.33570 0.33575 Eigenvalues --- 0.33583 0.33589 0.33598 0.33619 0.33622 Eigenvalues --- 0.33623 0.33640 0.33649 0.33653 0.33653 Eigenvalues --- 0.33658 0.33664 0.33673 0.33681 0.33692 Eigenvalues --- 0.33696 0.33707 0.33712 0.33718 0.33722 Eigenvalues --- 0.33730 0.33733 0.33738 0.33741 0.33745 Eigenvalues --- 0.33749 0.33754 0.33758 0.33764 0.33769 Eigenvalues --- 0.33775 0.33781 0.33789 0.33804 0.33815 Eigenvalues --- 0.33818 0.33820 0.33847 0.33885 0.33912 Eigenvalues --- 0.33937 0.33949 0.33976 0.33987 0.34014 Eigenvalues --- 0.34064 0.34097 0.34202 0.34230 0.34353 Eigenvalues --- 0.34362 0.34408 0.34438 0.34447 0.34455 Eigenvalues --- 0.34465 0.34472 0.34472 0.34475 0.34478 Eigenvalues --- 0.34484 0.34507 0.34525 0.34532 0.34540 Eigenvalues --- 0.34543 0.34580 0.34626 0.34775 0.35138 Eigenvalues --- 0.36287 0.36782 0.37746 0.38080 0.38534 Eigenvalues --- 0.38833 0.39208 0.39223 0.39598 0.39629 Eigenvalues --- 0.39902 0.40296 0.40464 0.40704 0.40868 Eigenvalues --- 0.41092 0.41795 0.42339 0.42359 0.42443 Eigenvalues --- 0.42547 0.42644 0.42785 0.43203 0.43641 Eigenvalues --- 0.43740 0.44081 0.44138 0.44206 0.44230 Eigenvalues --- 0.44316 0.44498 0.44586 0.44629 0.44647 Eigenvalues --- 0.44676 0.44681 0.44716 0.44754 0.45077 Eigenvalues --- 0.45175 0.45204 0.45271 0.45327 0.45357 Eigenvalues --- 0.45399 0.45447 0.45595 0.46708 0.48150 Eigenvalues --- 0.50110 0.55739 0.62458 0.68180 0.79870 Eigenvalues --- 0.83664 0.86400 0.93170 1.06395 1.06977 Eigenvalues --- 1.10607 1.22850 Eigenvalue 1 is 6.55D-05 Eigenvector: D403 D406 D404 D111 D112 1 -0.28416 -0.27910 -0.27827 0.27685 0.27603 D405 D407 D408 D113 D114 1 -0.27484 -0.27321 -0.26978 0.26806 0.26225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.61617130D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -8.45D-08 SmlDif= 1.00D-05 RMS Error= 0.8335485149D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.39071 -0.11211 -0.47942 -0.11569 0.31651 Iteration 1 RMS(Cart)= 0.00046100 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.83D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60409 0.00000 -0.00005 -0.00004 -0.00009 4.60401 R2 3.52481 0.00000 -0.00002 0.00000 -0.00003 3.52478 R3 3.53222 0.00000 0.00000 0.00001 0.00001 3.53223 R4 4.31872 0.00001 0.00003 0.00005 0.00008 4.31880 R5 4.30677 0.00000 0.00002 -0.00002 0.00000 4.30677 R6 3.52228 0.00001 0.00005 0.00002 0.00006 3.52234 R7 3.51703 0.00000 -0.00002 -0.00001 -0.00003 3.51700 R8 4.73924 0.00001 -0.00011 0.00007 -0.00004 4.73921 R9 2.68546 -0.00001 0.00001 -0.00001 0.00000 2.68546 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R12 2.85705 0.00000 0.00000 -0.00001 -0.00001 2.85705 R13 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R14 2.63568 0.00000 0.00000 0.00000 0.00000 2.63569 R15 2.64063 0.00001 0.00000 0.00001 0.00000 2.64064 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64233 0.00000 0.00000 0.00000 0.00001 2.64233 R19 2.83984 0.00000 0.00001 0.00000 0.00001 2.83984 R20 2.07279 0.00000 -0.00001 0.00000 0.00000 2.07279 R21 2.06922 0.00000 -0.00001 0.00000 -0.00001 2.06921 R22 2.06612 -0.00001 0.00000 0.00000 0.00000 2.06612 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07367 0.00000 0.00000 0.00000 0.00000 2.07366 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R28 2.07530 -0.00001 -0.00001 0.00000 -0.00002 2.07529 R29 2.66570 -0.00001 -0.00002 -0.00001 -0.00003 2.66568 R30 2.69332 -0.00003 0.00000 -0.00002 -0.00002 2.69330 R31 2.65304 0.00000 0.00001 0.00000 0.00001 2.65305 R32 2.84940 0.00000 0.00001 0.00000 0.00001 2.84941 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63196 0.00001 0.00000 0.00001 0.00000 2.63197 R35 2.64733 0.00000 0.00001 0.00000 0.00001 2.64734 R36 2.85625 0.00000 0.00000 0.00000 0.00000 2.85624 R37 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R38 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R39 2.86075 -0.00001 0.00000 -0.00001 -0.00001 2.86074 R40 2.06083 0.00000 -0.00001 0.00000 0.00000 2.06082 R41 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R42 2.07418 0.00000 -0.00001 0.00000 0.00000 2.07417 R43 2.07806 0.00000 -0.00001 -0.00001 -0.00002 2.07804 R44 2.07762 0.00000 0.00000 0.00001 0.00001 2.07763 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07394 0.00000 -0.00001 0.00000 0.00000 2.07394 R47 2.07201 0.00000 -0.00001 0.00000 -0.00001 2.07200 R48 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 R49 2.66690 -0.00001 0.00000 -0.00001 -0.00001 2.66688 R50 2.69483 -0.00001 0.00001 -0.00001 -0.00001 2.69483 R51 2.65138 0.00001 0.00000 0.00000 0.00001 2.65139 R52 2.84643 0.00000 0.00000 0.00000 0.00000 2.84643 R53 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R54 2.63364 0.00001 0.00000 0.00000 0.00000 2.63364 R55 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R56 2.85674 0.00000 0.00000 0.00000 0.00000 2.85674 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64184 0.00001 0.00000 0.00000 0.00000 2.64184 R59 2.86300 0.00000 0.00001 0.00000 0.00001 2.86301 R60 2.07591 0.00000 0.00000 0.00000 -0.00001 2.07591 R61 2.07570 0.00000 0.00000 0.00000 0.00000 2.07569 R62 2.06332 0.00000 -0.00001 0.00000 -0.00001 2.06331 R63 2.08014 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07309 0.00000 0.00000 0.00000 0.00000 2.07308 R68 2.07722 0.00000 0.00000 0.00000 -0.00001 2.07721 R69 2.68995 0.00000 0.00001 -0.00001 0.00000 2.68994 R70 2.68619 0.00000 0.00001 -0.00001 0.00000 2.68620 R71 2.64731 0.00001 0.00000 0.00001 0.00001 2.64732 R72 2.86283 0.00000 0.00001 0.00000 0.00001 2.86284 R73 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R74 2.63971 0.00000 0.00000 0.00000 0.00000 2.63971 R75 2.63995 0.00000 0.00000 0.00001 0.00001 2.63996 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R78 2.64684 0.00000 0.00000 -0.00001 -0.00001 2.64683 R79 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R80 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R81 2.07432 0.00000 0.00000 0.00000 -0.00001 2.07431 R82 2.07523 -0.00001 -0.00001 0.00000 -0.00001 2.07522 R83 2.07460 0.00000 0.00000 0.00000 -0.00001 2.07459 R84 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 R85 2.07485 0.00000 0.00000 0.00000 0.00000 2.07484 R86 2.07296 0.00000 -0.00001 0.00000 -0.00001 2.07295 R87 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Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-3.116062D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 15:21:43 2016, MaxMem= 2147483648 cpu: 87.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.01D-05 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 15 0 -0.512358 0.138969 1.699261 2 15 0 3.397799 0.737773 1.252556 3 14 0 1.678419 -0.751678 1.113624 4 6 0 -1.194596 1.688254 2.482441 5 6 0 -2.513209 1.674551 3.012111 6 6 0 -3.043220 2.864157 3.533089 7 1 0 -4.060080 2.845848 3.926066 8 6 0 -2.329785 4.062502 3.550294 9 6 0 -1.033596 4.053227 3.028339 10 1 0 -0.448685 4.973301 3.027478 11 6 0 -0.455360 2.897268 2.494916 12 6 0 -3.408650 0.456700 3.040684 13 1 0 -3.129534 -0.226436 3.852194 14 1 0 -4.450361 0.761327 3.185674 15 1 0 -3.360394 -0.109450 2.106582 16 6 0 -2.948797 5.335278 4.079628 17 1 0 -3.362995 5.938706 3.257497 18 1 0 -3.767277 5.118180 4.777555 19 1 0 -2.202928 5.953626 4.596127 20 6 0 0.943134 2.983003 1.951580 21 1 0 0.991050 2.569088 0.942059 22 1 0 1.295195 4.019745 1.917611 23 1 0 1.641088 2.404569 2.571504 24 6 0 -0.870433 -1.176210 2.978285 25 6 0 -1.695749 -2.298208 2.755098 26 6 0 -1.824026 -3.263537 3.766390 27 1 0 -2.460689 -4.129306 3.579181 28 6 0 -1.166937 -3.152528 4.989394 29 6 0 -0.351334 -2.031990 5.193696 30 1 0 0.180508 -1.924072 6.139846 31 6 0 -0.181666 -1.045565 4.219178 32 6 0 -2.486501 -2.527426 1.491866 33 1 0 -2.129254 -1.925281 0.655759 34 1 0 -2.437829 -3.582016 1.195291 35 1 0 -3.543551 -2.274553 1.644961 36 6 0 -1.311938 -4.206708 6.062793 37 1 0 -0.341078 -4.668609 6.293679 38 1 0 -1.691972 -3.768766 6.996889 39 1 0 -2.002092 -4.999421 5.748919 40 6 0 0.739882 0.113676 4.533205 41 1 0 0.196396 1.066916 4.553774 42 1 0 1.216908 -0.035037 5.509191 43 1 0 1.536737 0.214175 3.780918 44 6 0 3.932736 2.412994 0.634683 45 6 0 3.318113 3.162152 -0.391298 46 6 0 3.777165 4.456913 -0.676654 47 1 0 3.288425 5.019282 -1.474198 48 6 0 4.845809 5.034174 0.006770 49 6 0 5.466276 4.272201 1.004489 50 1 0 6.312790 4.694105 1.548376 51 6 0 5.031139 2.986780 1.340284 52 6 0 2.213499 2.626780 -1.264249 53 1 0 1.358182 3.315999 -1.277012 54 1 0 2.566467 2.516888 -2.298582 55 1 0 1.853753 1.650431 -0.933376 56 6 0 5.313454 6.438513 -0.300543 57 1 0 4.963318 7.146966 0.465727 58 1 0 6.410355 6.496328 -0.319096 59 1 0 4.931377 6.780150 -1.270869 60 6 0 5.765286 2.254328 2.444772 61 1 0 6.237614 1.334506 2.074302 62 1 0 6.543402 2.895964 2.876405 63 1 0 5.073588 1.951058 3.243425 64 6 0 4.756016 -0.430773 0.749066 65 6 0 5.183634 -1.405954 1.693733 66 6 0 6.169431 -2.332353 1.329713 67 1 0 6.481065 -3.077714 2.062610 68 6 0 6.773413 -2.320530 0.070218 69 6 0 6.377615 -1.328606 -0.830367 70 1 0 6.847205 -1.285499 -1.814147 71 6 0 5.385243 -0.388572 -0.524858 72 6 0 4.628198 -1.482593 3.101102 73 1 0 3.588474 -1.837271 3.102997 74 1 0 5.231634 -2.166498 3.711869 75 1 0 4.620335 -0.490470 3.571823 76 6 0 7.805267 -3.356640 -0.312993 77 1 0 8.347791 -3.722133 0.568655 78 1 0 7.329629 -4.227364 -0.790917 79 1 0 8.533754 -2.948003 -1.025621 80 6 0 5.038383 0.629046 -1.585287 81 1 0 5.410061 1.625829 -1.317705 82 1 0 5.477659 0.337430 -2.545041 83 1 0 3.955764 0.708886 -1.719921 84 1 0 -5.161421 6.361791 -3.403928 85 6 0 -5.282374 5.474543 -4.038780 86 6 0 -4.717949 4.242989 -3.368338 87 1 0 -4.768327 5.675519 -4.991414 88 1 0 -6.350064 5.349981 -4.263614 89 6 0 -3.738333 4.339375 -2.380397 90 6 0 -5.147929 2.963057 -3.726873 91 6 0 -3.181129 3.216877 -1.748048 92 1 0 -3.402537 5.328786 -2.066830 93 1 0 -5.920426 2.853820 -4.489235 94 6 0 -4.614514 1.807969 -3.145924 95 6 0 -3.610634 1.918016 -2.135527 96 6 0 -2.170751 3.502222 -0.659668 97 6 0 -5.153360 0.474560 -3.624602 98 15 0 -2.983150 0.279170 -1.528408 99 1 0 -1.140780 3.335545 -1.003623 100 1 0 -2.252404 4.546647 -0.332495 101 1 0 -2.305915 2.867256 0.221847 102 1 0 -5.705576 -0.046854 -2.831622 103 1 0 -5.827269 0.620020 -4.477976 104 1 0 -4.336353 -0.195259 -3.929066 105 14 0 -0.939969 0.515736 -0.513947 106 6 0 -4.394539 -0.466057 -0.583860 107 15 0 0.501454 -1.212219 -1.052505 108 6 0 -4.663300 -1.847913 -0.798392 109 6 0 -5.258230 0.271806 0.267833 110 6 0 1.654197 -0.873644 -2.466594 111 6 0 -0.082321 -2.968025 -1.389097 112 6 0 -5.746038 -2.452083 -0.153242 113 6 0 -3.801718 -2.706315 -1.692396 114 6 0 -6.332681 -0.382719 0.888738 115 6 0 -5.078403 1.740967 0.560765 116 6 0 2.801240 -1.714778 -2.560108 117 6 0 1.458112 0.138122 -3.445424 118 6 0 0.046831 -4.028258 -0.450073 119 6 0 -0.682436 -3.247002 -2.651542 120 1 0 -5.930144 -3.513075 -0.327772 121 6 0 -6.593957 -1.740363 0.701677 122 1 0 -2.795763 -2.832558 -1.278388 123 1 0 -4.239621 -3.704991 -1.811541 124 1 0 -3.676383 -2.251359 -2.682868 125 1 0 -6.981233 0.195456 1.548192 126 1 0 -5.386847 2.363297 -0.288227 127 1 0 -5.672928 2.029830 1.435922 128 1 0 -4.032024 1.979057 0.767871 129 6 0 3.701061 -1.531397 -3.614000 130 6 0 3.122025 -2.811871 -1.569150 131 6 0 2.418225 0.296001 -4.456450 132 6 0 0.257874 1.056671 -3.508898 133 6 0 -0.445711 -5.300095 -0.779482 134 6 0 0.728890 -3.902877 0.890207 135 6 0 -1.119804 -4.545984 -2.936403 136 6 0 -0.941556 -2.199872 -3.707917 137 6 0 -7.745537 -2.426687 1.399868 138 1 0 4.573064 -2.182766 -3.667972 139 6 0 3.541649 -0.522986 -4.564663 140 1 0 2.403148 -3.637563 -1.636867 141 1 0 4.128590 -3.202027 -1.752012 142 1 0 3.106534 -2.439215 -0.537452 143 1 0 2.262205 1.080097 -5.197883 144 1 0 0.279567 1.813140 -2.716826 145 1 0 0.236666 1.579701 -4.473114 146 1 0 -0.686676 0.514718 -3.403944 147 1 0 -0.346529 -6.097582 -0.042812 148 6 0 -1.028054 -5.587157 -2.013363 149 1 0 0.292692 -3.121589 1.517016 150 1 0 0.654060 -4.847189 1.443144 151 1 0 1.790980 -3.656675 0.774449 152 1 0 -1.575084 -4.735068 -3.908848 153 1 0 -0.014114 -1.833643 -4.161336 154 1 0 -1.572205 -2.615506 -4.502845 155 1 0 -1.473341 -1.345046 -3.272538 156 1 0 -8.378467 -2.966481 0.681230 157 1 0 -7.381343 -3.165903 2.128868 158 1 0 -8.372686 -1.703452 1.935867 159 6 0 4.575661 -0.300042 -5.642238 160 6 0 -1.567939 -6.962333 -2.328700 161 1 0 5.403166 0.318168 -5.260548 162 1 0 5.006707 -1.250689 -5.982430 163 1 0 4.145495 0.219850 -6.507553 164 1 0 -2.652363 -7.006972 -2.145031 165 1 0 -1.404133 -7.220320 -3.383223 166 1 0 -1.092978 -7.728615 -1.703113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304751 0.0219820 0.0205933 Leave Link 202 at Thu May 12 15:21:44 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4913114511 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= 166 NActive= 166 NUniq= 166 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= -0.4561851878 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0351262633 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 15:21:44 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851626042 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 15:37:51 2016, MaxMem= 2147483648 cpu: 7703.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 15:37:52 2016, MaxMem= 2147483648 cpu: 8.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000001 0.000013 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 May 12 15:38:25 2016, MaxMem= 2147483648 cpu: 205.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89801994457 DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89801994457 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=1.86D-04 OVMax= 2.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 E= -4739.89802257033 Delta-E= -0.000002625762 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802257033 IErMin= 2 ErrMin= 7.59D-07 ErrMax= 7.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.100D+01 Coeff: -0.333D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.66D-05 DE=-2.63D-06 OVMax= 5.66D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 9.89D-01 E= -4739.89802254521 Delta-E= 0.000000025113 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802257033 IErMin= 2 ErrMin= 7.59D-07 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.728D+00 0.276D+00 Coeff: -0.422D-02 0.728D+00 0.276D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=1.41D-05 DE= 2.51D-08 OVMax= 5.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-08 CP: 1.00D+00 9.95D-01 2.48D-01 E= -4739.89802257478 Delta-E= -0.000000029569 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802257478 IErMin= 4 ErrMin= 5.08D-07 ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.383D+00 0.202D+00 0.418D+00 Coeff: -0.247D-02 0.383D+00 0.202D+00 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=4.55D-06 DE=-2.96D-08 OVMax= 1.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 9.96D-01 3.13D-01 4.02D-01 E= -4739.89802257538 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802257538 IErMin= 5 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.151D+00 0.102D+00 0.321D+00 0.428D+00 Coeff: -0.103D-02 0.151D+00 0.102D+00 0.321D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.76D-06 DE=-5.97D-10 OVMax= 5.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-09 CP: 1.00D+00 9.96D-01 3.01D-01 4.93D-01 4.47D-01 E= -4739.89802257733 Delta-E= -0.000000001954 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802257733 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.386D-01 0.378D-01 0.166D+00 0.341D+00 0.418D+00 Coeff: -0.293D-03 0.386D-01 0.378D-01 0.166D+00 0.341D+00 0.418D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=9.83D-07 DE=-1.95D-09 OVMax= 2.00D-06 SCF Done: E(RB97D) = -4739.89802258 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0031 KE= 4.725050317536D+03 PE=-4.486285653157D+04 EE= 1.852687306519D+04 Leave Link 502 at Thu May 12 15:46:31 2016, MaxMem= 2147483648 cpu: 3841.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 15:46:38 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 15:46:38 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 15:49:25 2016, MaxMem= 2147483648 cpu: 1333.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58507658D-01-4.23600181D-01-9.97391824D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009784 0.000000012 0.000012874 2 15 -0.000001977 -0.000010042 0.000003617 3 14 0.000007823 0.000011627 0.000010025 4 6 -0.000008133 0.000001343 0.000003743 5 6 0.000004042 0.000000537 0.000001602 6 6 0.000003699 -0.000001136 -0.000002127 7 1 -0.000001600 0.000002048 0.000000996 8 6 -0.000000913 0.000002901 0.000004345 9 6 0.000003766 0.000001497 -0.000004399 10 1 0.000002597 0.000000976 -0.000001438 11 6 0.000006137 -0.000004274 -0.000000703 12 6 0.000000553 0.000002823 -0.000012675 13 1 0.000001502 0.000000542 0.000003787 14 1 0.000001919 0.000002620 -0.000000604 15 1 -0.000002526 0.000004438 0.000005326 16 6 0.000000561 0.000002554 0.000000826 17 1 0.000001745 0.000000584 -0.000000656 18 1 0.000003233 0.000001277 -0.000000679 19 1 0.000002077 0.000000799 -0.000001630 20 6 0.000005181 0.000001311 -0.000002420 21 1 -0.000000190 -0.000001561 -0.000000046 22 1 0.000000126 0.000000042 0.000002073 23 1 -0.000003621 0.000001437 -0.000000445 24 6 0.000001854 -0.000005095 0.000016771 25 6 -0.000004153 0.000007932 -0.000010032 26 6 -0.000005160 0.000001311 -0.000005928 27 1 -0.000001255 0.000000341 0.000000950 28 6 0.000001629 0.000003707 0.000006151 29 6 -0.000002962 -0.000003365 0.000001159 30 1 0.000000378 0.000001355 0.000001799 31 6 -0.000000935 0.000005680 -0.000009637 32 6 0.000001070 -0.000004518 -0.000001270 33 1 -0.000001139 -0.000001287 0.000004948 34 1 -0.000002222 0.000002451 0.000001253 35 1 -0.000001533 0.000000937 0.000002357 36 6 -0.000000013 -0.000000294 0.000000768 37 1 -0.000002748 0.000001463 0.000000409 38 1 -0.000002295 0.000001473 -0.000000666 39 1 -0.000001584 0.000001787 0.000000157 40 6 0.000001339 -0.000004463 -0.000002043 41 1 -0.000002734 0.000002578 -0.000001151 42 1 -0.000001087 -0.000000712 -0.000001356 43 1 -0.000000453 0.000000690 -0.000002018 44 6 0.000002216 0.000017149 -0.000008839 45 6 -0.000002639 -0.000008234 0.000002831 46 6 0.000002170 -0.000001861 0.000001669 47 1 0.000001464 -0.000001102 -0.000001876 48 6 0.000007206 0.000001295 -0.000000122 49 6 0.000004714 0.000000910 -0.000003769 50 1 0.000002029 -0.000002130 0.000000696 51 6 -0.000006034 -0.000015920 0.000003713 52 6 0.000000904 -0.000000614 -0.000002300 53 1 0.000000957 -0.000001532 0.000000419 54 1 0.000000271 -0.000001576 0.000001109 55 1 0.000001457 0.000000003 0.000001013 56 6 0.000003084 -0.000000883 -0.000001150 57 1 0.000001937 -0.000002830 -0.000000989 58 1 0.000001529 -0.000003093 0.000000068 59 1 0.000003093 -0.000002836 -0.000000184 60 6 0.000000230 -0.000000825 0.000004898 61 1 0.000001581 -0.000001438 -0.000001231 62 1 -0.000000156 -0.000001808 -0.000000938 63 1 0.000002128 -0.000002681 -0.000001237 64 6 0.000000783 -0.000007023 -0.000002871 65 6 -0.000005073 0.000005692 0.000003020 66 6 -0.000002468 -0.000004675 0.000000661 67 1 -0.000001233 -0.000003170 0.000001059 68 6 0.000002246 -0.000004321 -0.000000437 69 6 -0.000001610 0.000001648 0.000001288 70 1 -0.000000006 -0.000002799 -0.000001492 71 6 -0.000003452 -0.000003771 -0.000001056 72 6 0.000001698 0.000000562 0.000002394 73 1 -0.000001104 -0.000003080 0.000000195 74 1 -0.000000607 -0.000001787 -0.000000895 75 1 -0.000001560 -0.000003994 -0.000001044 76 6 0.000000472 -0.000004480 -0.000001749 77 1 -0.000001547 -0.000002533 0.000000352 78 1 -0.000001883 -0.000002482 0.000001631 79 1 -0.000002511 -0.000003218 0.000001512 80 6 0.000003883 -0.000001407 -0.000000461 81 1 0.000002185 -0.000002780 -0.000001681 82 1 -0.000001406 -0.000002930 0.000002229 83 1 0.000000304 -0.000002182 0.000000285 84 1 0.000002196 0.000000881 -0.000000428 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0.000001109 -0.000001103 0.000001440 155 1 -0.000000304 -0.000001406 0.000001995 156 1 0.000000859 0.000002634 0.000000740 157 1 -0.000000768 0.000004706 0.000001563 158 1 -0.000000503 0.000003276 -0.000001306 159 6 0.000002430 -0.000000564 -0.000000139 160 6 -0.000003554 -0.000000519 -0.000000594 161 1 0.000001313 -0.000004074 -0.000000539 162 1 -0.000002451 -0.000002333 0.000000426 163 1 -0.000000355 -0.000002148 0.000001844 164 1 -0.000002076 0.000000972 0.000001647 165 1 -0.000002795 0.000001374 0.000001546 166 1 -0.000002718 0.000000670 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017149 RMS 0.000003662 Leave Link 716 at Thu May 12 15:49:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000024601 RMS 0.000002533 Search for a local minimum. Step number 51 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25326D-05 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 6 5 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.21D-07 DEPred=-3.12D-08 R= 3.87D+00 Trust test= 3.87D+00 RLast= 8.86D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00007 0.00041 0.00103 0.00258 0.00351 Eigenvalues --- 0.00468 0.00530 0.00541 0.00550 0.00567 Eigenvalues --- 0.00577 0.00578 0.00579 0.00583 0.00584 Eigenvalues --- 0.00588 0.00595 0.00599 0.00608 0.00618 Eigenvalues --- 0.00622 0.00632 0.00633 0.00669 0.00853 Eigenvalues --- 0.00940 0.01111 0.01146 0.01178 0.01204 Eigenvalues --- 0.01208 0.01224 0.01253 0.01255 0.01264 Eigenvalues --- 0.01269 0.01287 0.01290 0.01296 0.01325 Eigenvalues --- 0.01352 0.01387 0.01408 0.01415 0.01439 Eigenvalues --- 0.01448 0.01454 0.01465 0.01469 0.01470 Eigenvalues --- 0.01475 0.01479 0.01511 0.01518 0.01572 Eigenvalues --- 0.01638 0.01679 0.01722 0.01761 0.01797 Eigenvalues --- 0.01827 0.01833 0.01887 0.01904 0.01910 Eigenvalues --- 0.01936 0.01946 0.01952 0.01965 0.01999 Eigenvalues --- 0.02025 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02033 0.02033 0.02034 0.02036 0.02036 Eigenvalues --- 0.02037 0.02045 0.02048 0.02049 0.02052 Eigenvalues --- 0.02055 0.02057 0.02060 0.02063 0.02063 Eigenvalues --- 0.02074 0.02075 0.02086 0.02137 0.02185 Eigenvalues --- 0.02260 0.02374 0.02660 0.03182 0.03216 Eigenvalues --- 0.03541 0.03731 0.04128 0.04249 0.04505 Eigenvalues --- 0.05074 0.05614 0.06185 0.06447 0.06671 Eigenvalues --- 0.06913 0.06941 0.06968 0.06986 0.07001 Eigenvalues --- 0.07014 0.07044 0.07051 0.07053 0.07055 Eigenvalues --- 0.07059 0.07064 0.07065 0.07067 0.07069 Eigenvalues --- 0.07071 0.07071 0.07093 0.07096 0.07099 Eigenvalues --- 0.07110 0.07121 0.07127 0.07135 0.07145 Eigenvalues --- 0.07146 0.07148 0.07148 0.07149 0.07155 Eigenvalues --- 0.07159 0.07163 0.07168 0.07171 0.07177 Eigenvalues --- 0.07183 0.07185 0.07202 0.07208 0.07215 Eigenvalues --- 0.07227 0.07232 0.07263 0.07293 0.07323 Eigenvalues --- 0.07397 0.07470 0.07527 0.07846 0.08428 Eigenvalues --- 0.08753 0.10018 0.10617 0.11179 0.11554 Eigenvalues --- 0.12140 0.12419 0.13454 0.14218 0.15424 Eigenvalues --- 0.15662 0.15726 0.15801 0.15928 0.15953 Eigenvalues --- 0.15972 0.15982 0.15983 0.15990 0.15991 Eigenvalues --- 0.15994 0.15995 0.15995 0.15996 0.15997 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 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 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16006 0.16007 0.16008 0.16009 0.16010 Eigenvalues --- 0.16014 0.16019 0.16023 0.16035 0.16036 Eigenvalues --- 0.16039 0.16062 0.16081 0.16113 0.16134 Eigenvalues --- 0.16151 0.16164 0.16233 0.16324 0.16583 Eigenvalues --- 0.16603 0.16916 0.17209 0.18351 0.18478 Eigenvalues --- 0.19568 0.20691 0.21130 0.21208 0.21390 Eigenvalues --- 0.21777 0.21808 0.22015 0.22318 0.23285 Eigenvalues --- 0.23408 0.23425 0.23457 0.23465 0.23469 Eigenvalues --- 0.23477 0.23478 0.23479 0.23488 0.23490 Eigenvalues --- 0.23501 0.23506 0.23509 0.23519 0.23550 Eigenvalues --- 0.23751 0.24009 0.24237 0.24583 0.24843 Eigenvalues --- 0.24871 0.24897 0.24942 0.24953 0.24957 Eigenvalues --- 0.24977 0.24979 0.24989 0.24995 0.24996 Eigenvalues --- 0.24998 0.24998 0.24999 0.25013 0.25029 Eigenvalues --- 0.25081 0.25123 0.25192 0.25285 0.25444 Eigenvalues --- 0.25477 0.26197 0.26508 0.27337 0.28433 Eigenvalues --- 0.29116 0.29357 0.30047 0.30338 0.30536 Eigenvalues --- 0.30593 0.30630 0.30640 0.30755 0.30809 Eigenvalues --- 0.30860 0.30921 0.30932 0.30937 0.30943 Eigenvalues --- 0.30951 0.30966 0.30998 0.31031 0.31080 Eigenvalues --- 0.31102 0.31213 0.31272 0.31538 0.31801 Eigenvalues --- 0.32204 0.32346 0.32810 0.33039 0.33281 Eigenvalues --- 0.33302 0.33314 0.33326 0.33337 0.33342 Eigenvalues --- 0.33361 0.33382 0.33420 0.33447 0.33484 Eigenvalues --- 0.33502 0.33506 0.33525 0.33571 0.33575 Eigenvalues --- 0.33584 0.33588 0.33602 0.33616 0.33620 Eigenvalues --- 0.33622 0.33636 0.33647 0.33653 0.33653 Eigenvalues --- 0.33657 0.33663 0.33670 0.33680 0.33693 Eigenvalues --- 0.33699 0.33708 0.33712 0.33718 0.33723 Eigenvalues --- 0.33732 0.33736 0.33739 0.33741 0.33745 Eigenvalues --- 0.33750 0.33755 0.33759 0.33767 0.33769 Eigenvalues --- 0.33780 0.33786 0.33797 0.33809 0.33815 Eigenvalues --- 0.33820 0.33836 0.33850 0.33885 0.33912 Eigenvalues --- 0.33933 0.33938 0.33978 0.33987 0.34024 Eigenvalues --- 0.34056 0.34102 0.34190 0.34222 0.34350 Eigenvalues --- 0.34366 0.34408 0.34441 0.34449 0.34456 Eigenvalues --- 0.34465 0.34470 0.34472 0.34474 0.34477 Eigenvalues --- 0.34482 0.34500 0.34525 0.34532 0.34541 Eigenvalues --- 0.34542 0.34585 0.34758 0.34775 0.35056 Eigenvalues --- 0.36594 0.37013 0.37751 0.38126 0.38592 Eigenvalues --- 0.38848 0.39185 0.39277 0.39607 0.39661 Eigenvalues --- 0.39899 0.40339 0.40540 0.40774 0.40895 Eigenvalues --- 0.41549 0.41780 0.42347 0.42366 0.42423 Eigenvalues --- 0.42575 0.42642 0.42811 0.43268 0.43621 Eigenvalues --- 0.43820 0.44088 0.44143 0.44213 0.44234 Eigenvalues --- 0.44309 0.44494 0.44570 0.44631 0.44648 Eigenvalues --- 0.44670 0.44680 0.44733 0.44746 0.45072 Eigenvalues --- 0.45178 0.45242 0.45299 0.45331 0.45357 Eigenvalues --- 0.45425 0.45453 0.45612 0.46988 0.48769 Eigenvalues --- 0.49293 0.56698 0.60333 0.65943 0.79314 Eigenvalues --- 0.82908 0.87227 0.91144 1.02384 1.07129 Eigenvalues --- 1.11711 1.23455 Eigenvalue 1 is 6.91D-05 Eigenvector: D403 D406 D404 D405 D407 1 -0.29155 -0.28653 -0.28547 -0.28203 -0.28045 D408 D111 D112 D113 D114 1 -0.27702 0.27665 0.27595 0.26787 0.26271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-9.37369954D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.81D-08 SmlDif= 1.00D-05 RMS Error= 0.7657095014D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.25217 0.33581 -0.84360 -0.08560 0.34123 Iteration 1 RMS(Cart)= 0.00037020 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.24D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60401 0.00000 -0.00006 -0.00002 -0.00009 4.60392 R2 3.52478 0.00000 -0.00002 0.00001 -0.00001 3.52478 R3 3.53223 0.00000 0.00002 0.00001 0.00003 3.53226 R4 4.31880 0.00001 0.00006 0.00005 0.00010 4.31890 R5 4.30677 -0.00001 -0.00002 -0.00004 -0.00006 4.30670 R6 3.52234 0.00000 0.00005 0.00001 0.00006 3.52240 R7 3.51700 0.00000 -0.00002 0.00001 -0.00001 3.51699 R8 4.73921 0.00001 0.00001 0.00006 0.00007 4.73928 R9 2.68546 0.00000 0.00000 -0.00001 0.00000 2.68545 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R12 2.85705 0.00000 -0.00001 0.00000 -0.00001 2.85704 R13 2.06038 0.00000 0.00000 0.00000 0.00001 2.06039 R14 2.63569 0.00000 0.00000 0.00000 0.00000 2.63569 R15 2.64064 0.00000 0.00000 0.00000 0.00001 2.64064 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64233 0.00000 0.00001 0.00000 0.00001 2.64234 R19 2.83984 0.00000 0.00001 0.00000 0.00000 2.83985 R20 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R21 2.06921 0.00000 -0.00001 0.00000 -0.00001 2.06921 R22 2.06612 -0.00001 -0.00001 0.00000 -0.00001 2.06611 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R25 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R28 2.07529 0.00000 -0.00001 0.00000 -0.00002 2.07527 R29 2.66568 0.00000 -0.00001 0.00000 -0.00001 2.66567 R30 2.69330 -0.00001 -0.00002 -0.00001 -0.00003 2.69326 R31 2.65305 0.00000 0.00001 0.00000 0.00001 2.65306 R32 2.84941 0.00000 0.00000 0.00000 0.00000 2.84941 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63197 0.00001 0.00001 0.00000 0.00001 2.63198 R35 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R36 2.85624 0.00000 0.00000 0.00000 0.00000 2.85624 R37 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R38 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R39 2.86074 0.00000 -0.00001 -0.00001 -0.00002 2.86072 R40 2.06082 -0.00001 -0.00001 0.00000 -0.00001 2.06081 R41 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R42 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 R43 2.07804 0.00000 -0.00001 -0.00001 -0.00001 2.07802 R44 2.07763 0.00000 0.00000 0.00001 0.00001 2.07764 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 R47 2.07200 0.00000 -0.00001 0.00000 -0.00001 2.07200 R48 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 R49 2.66688 -0.00001 -0.00001 0.00000 -0.00002 2.66687 R50 2.69483 0.00000 0.00000 -0.00001 -0.00001 2.69482 R51 2.65139 0.00000 0.00001 0.00000 0.00001 2.65140 R52 2.84643 0.00000 0.00000 0.00000 0.00000 2.84644 R53 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R54 2.63364 0.00000 0.00001 0.00000 0.00001 2.63365 R55 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R56 2.85674 0.00000 0.00000 0.00000 0.00000 2.85674 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64184 0.00001 0.00001 0.00001 0.00001 2.64185 R59 2.86301 0.00000 0.00001 0.00000 0.00001 2.86302 R60 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R61 2.07569 0.00000 0.00000 0.00000 -0.00001 2.07569 R62 2.06331 0.00000 -0.00001 0.00000 -0.00001 2.06330 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07602 0.00000 0.00000 0.00000 -0.00001 2.07601 R65 2.07374 0.00000 0.00000 0.00000 0.00000 2.07373 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 R68 2.07721 0.00000 -0.00001 0.00000 -0.00001 2.07720 R69 2.68994 0.00000 0.00001 -0.00001 0.00000 2.68994 R70 2.68620 0.00000 0.00000 0.00000 0.00001 2.68620 R71 2.64732 0.00000 0.00001 0.00000 0.00001 2.64733 R72 2.86284 0.00000 0.00001 0.00000 0.00001 2.86285 R73 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R74 2.63971 0.00000 0.00000 0.00000 0.00000 2.63971 R75 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R78 2.64683 0.00000 0.00000 0.00000 -0.00001 2.64683 R79 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R80 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R81 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R82 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07520 R83 2.07459 0.00000 0.00000 0.00000 -0.00001 2.07458 R84 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R86 2.07295 0.00000 -0.00001 0.00000 -0.00001 2.07295 R87 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Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003236 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.569970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 12 15:49:40 2016, MaxMem= 2147483648 cpu: 98.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.14D-05 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 15 0 -0.512332 0.138927 1.699291 2 15 0 3.397755 0.737756 1.252588 3 14 0 1.678395 -0.751660 1.113572 4 6 0 -1.194661 1.688192 2.482424 5 6 0 -2.513261 1.674408 3.012122 6 6 0 -3.043328 2.863997 3.533078 7 1 0 -4.060175 2.845639 3.926094 8 6 0 -2.329999 4.062409 3.550173 9 6 0 -1.033837 4.053220 3.028142 10 1 0 -0.448999 4.973341 3.027193 11 6 0 -0.455509 2.897259 2.494815 12 6 0 -3.408634 0.456514 3.040726 13 1 0 -3.129500 -0.226552 3.852291 14 1 0 -4.450359 0.761100 3.185672 15 1 0 -3.360351 -0.109696 2.106670 16 6 0 -2.949126 5.335158 4.079437 17 1 0 -3.363629 5.938364 3.257298 18 1 0 -3.767408 5.118028 4.777584 19 1 0 -2.203260 5.953737 4.595658 20 6 0 0.942979 2.983054 1.951469 21 1 0 0.990908 2.569204 0.941922 22 1 0 1.295030 4.019802 1.917572 23 1 0 1.640925 2.404589 2.571357 24 6 0 -0.870356 -1.176269 2.978335 25 6 0 -1.695609 -2.298312 2.755178 26 6 0 -1.823802 -3.263624 3.766503 27 1 0 -2.460382 -4.129460 3.579318 28 6 0 -1.166697 -3.152533 4.989497 29 6 0 -0.351148 -2.031943 5.193743 30 1 0 0.180733 -1.923977 6.139867 31 6 0 -0.181561 -1.045541 4.219184 32 6 0 -2.486332 -2.527675 1.491953 33 1 0 -2.129292 -1.925383 0.655869 34 1 0 -2.437374 -3.582229 1.195299 35 1 0 -3.543445 -2.275118 1.645122 36 6 0 -1.311684 -4.206634 6.062973 37 1 0 -0.340583 -4.667443 6.294992 38 1 0 -1.693177 -3.768890 6.996571 39 1 0 -2.000687 -5.000137 5.748571 40 6 0 0.739967 0.113744 4.533066 41 1 0 0.196469 1.066980 4.553527 42 1 0 1.217023 -0.034843 5.509053 43 1 0 1.536782 0.214160 3.780727 44 6 0 3.932606 2.413051 0.634747 45 6 0 3.318068 3.162123 -0.391335 46 6 0 3.777176 4.456851 -0.676774 47 1 0 3.288530 5.019142 -1.474432 48 6 0 4.845755 5.034173 0.006709 49 6 0 5.466083 4.272298 1.004590 50 1 0 6.312521 4.694255 1.548554 51 6 0 5.030907 2.986899 1.340449 52 6 0 2.213475 2.626717 -1.264296 53 1 0 1.357956 3.315690 -1.276703 54 1 0 2.566306 2.517247 -2.298716 55 1 0 1.854051 1.650176 -0.933657 56 6 0 5.313439 6.438476 -0.300697 57 1 0 4.963073 7.147036 0.465367 58 1 0 6.410340 6.496327 -0.318962 59 1 0 4.931613 6.779955 -1.271175 60 6 0 5.764958 2.254559 2.445082 61 1 0 6.237584 1.334866 2.074670 62 1 0 6.542834 2.896344 2.876919 63 1 0 5.073160 1.951090 3.243566 64 6 0 4.756040 -0.430692 0.749076 65 6 0 5.183719 -1.405814 1.693773 66 6 0 6.169666 -2.332088 1.329821 67 1 0 6.481354 -3.077400 2.062744 68 6 0 6.773743 -2.320181 0.070371 69 6 0 6.377858 -1.328319 -0.830248 70 1 0 6.847505 -1.285154 -1.813999 71 6 0 5.385330 -0.388429 -0.524819 72 6 0 4.628176 -1.482565 3.101099 73 1 0 3.588552 -1.837537 3.102893 74 1 0 5.231730 -2.166306 3.711930 75 1 0 4.619990 -0.490448 3.571814 76 6 0 7.805784 -3.356130 -0.312770 77 1 0 8.348125 -3.721730 0.568943 78 1 0 7.330344 -4.226810 -0.790969 79 1 0 8.534410 -2.947305 -1.025144 80 6 0 5.038432 0.629142 -1.585281 81 1 0 5.410112 1.625939 -1.317770 82 1 0 5.477667 0.337477 -2.545034 83 1 0 3.955808 0.708960 -1.719888 84 1 0 -5.162090 6.361636 -3.403595 85 6 0 -5.282911 5.474419 -4.038512 86 6 0 -4.718362 4.242886 -3.368140 87 1 0 -4.768851 5.675532 -4.991109 88 1 0 -6.350574 5.349748 -4.263397 89 6 0 -3.738649 4.339309 -2.380296 90 6 0 -5.148301 2.962932 -3.726648 91 6 0 -3.181314 3.216837 -1.748014 92 1 0 -3.402872 5.328737 -2.066757 93 1 0 -5.920867 2.853656 -4.488936 94 6 0 -4.614773 1.807865 -3.145755 95 6 0 -3.610808 1.917955 -2.135448 96 6 0 -2.170784 3.502217 -0.659794 97 6 0 -5.153568 0.474429 -3.624413 98 15 0 -2.983175 0.279115 -1.528430 99 1 0 -1.140886 3.335350 -1.003862 100 1 0 -2.252249 4.546705 -0.332778 101 1 0 -2.305908 2.867410 0.221842 102 1 0 -5.705596 -0.047112 -2.831398 103 1 0 -5.827630 0.619866 -4.477669 104 1 0 -4.336523 -0.195266 -3.929054 105 14 0 -0.939904 0.515742 -0.513974 106 6 0 -4.394451 -0.466165 -0.583756 107 15 0 0.501408 -1.212170 -1.052595 108 6 0 -4.663140 -1.848034 -0.798288 109 6 0 -5.258135 0.271657 0.267970 110 6 0 1.654144 -0.873516 -2.466698 111 6 0 -0.082282 -2.968021 -1.389260 112 6 0 -5.745830 -2.452255 -0.153102 113 6 0 -3.801520 -2.706387 -1.692296 114 6 0 -6.332532 -0.382923 0.888916 115 6 0 -5.078376 1.740822 0.560897 116 6 0 2.801213 -1.714613 -2.560234 117 6 0 1.457989 0.138233 -3.445516 118 6 0 0.046957 -4.028265 -0.450264 119 6 0 -0.682357 -3.246988 -2.651709 120 1 0 -5.929904 -3.513252 -0.327632 121 6 0 -6.593754 -1.740577 0.701856 122 1 0 -2.795520 -2.832473 -1.278363 123 1 0 -4.239298 -3.705130 -1.811332 124 1 0 -3.676330 -2.251501 -2.682818 125 1 0 -6.981079 0.195220 1.548404 126 1 0 -5.387001 2.363136 -0.288036 127 1 0 -5.672782 2.029629 1.436150 128 1 0 -4.031983 1.979007 0.767829 129 6 0 3.700972 -1.531226 -3.614174 130 6 0 3.122085 -2.811674 -1.569271 131 6 0 2.418053 0.296132 -4.456590 132 6 0 0.257720 1.056735 -3.508931 133 6 0 -0.445504 -5.300125 -0.779698 134 6 0 0.729016 -3.902867 0.890013 135 6 0 -1.119632 -4.546000 -2.936607 136 6 0 -0.941525 -2.199843 -3.708050 137 6 0 -7.745228 -2.426969 1.400154 138 1 0 4.573003 -2.182558 -3.668176 139 6 0 3.541482 -0.522835 -4.564858 140 1 0 2.403252 -3.637403 -1.636956 141 1 0 4.128658 -3.201792 -1.752177 142 1 0 3.106623 -2.439025 -0.537573 143 1 0 2.261973 1.080220 -5.198022 144 1 0 0.279450 1.813225 -2.716884 145 1 0 0.236431 1.579755 -4.473148 146 1 0 -0.686795 0.514739 -3.403897 147 1 0 -0.346257 -6.097621 -0.043044 148 6 0 -1.027828 -5.587192 -2.013599 149 1 0 0.292869 -3.121538 1.516799 150 1 0 0.654142 -4.847149 1.442993 151 1 0 1.791116 -3.656719 0.774249 152 1 0 -1.574882 -4.735101 -3.909064 153 1 0 -0.014099 -1.833444 -4.161355 154 1 0 -1.572024 -2.615523 -4.503068 155 1 0 -1.473485 -1.345132 -3.272660 156 1 0 -8.377652 -2.967593 0.681704 157 1 0 -7.380903 -3.165474 2.129810 158 1 0 -8.372900 -1.703669 1.935448 159 6 0 4.575427 -0.299922 -5.642503 160 6 0 -1.567640 -6.962393 -2.328938 161 1 0 5.403190 0.317905 -5.260755 162 1 0 5.006117 -1.250612 -5.983016 163 1 0 4.145314 0.220345 -6.507616 164 1 0 -2.651710 -7.007663 -2.143340 165 1 0 -1.405586 -7.219572 -3.383920 166 1 0 -1.091241 -7.728897 -1.704714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304751 0.0219818 0.0205933 Leave Link 202 at Thu May 12 15:49:40 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 16871.4698205414 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= 166 NActive= 166 NUniq= 166 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= -0.4561814010 Hartrees. Nuclear repulsion after empirical dispersion term = 16871.0136391405 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. 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu May 12 15:49:41 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.34D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 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= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.82D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 17.2851970431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1862 1869 1874 1888 1901 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Thu May 12 16:05:52 2016, MaxMem= 2147483648 cpu: 7739.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 12 16:05:53 2016, MaxMem= 2147483648 cpu: 7.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "si2p2_dim_6311gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000006 -0.000019 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 May 12 16:06:19 2016, MaxMem= 2147483648 cpu: 204.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 19201236 IEndB= 19201236 NGot= 2147483648 MDV= 2134682255 LenX= 2134682255 LenY= 2128299053 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= 540000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -4739.89802081145 DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.89802081145 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 1.87D-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= 0.416 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=1.37D-04 OVMax= 2.15D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 E= -4739.89802245546 Delta-E= -0.000001644010 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.89802245546 IErMin= 2 ErrMin= 5.36D-07 ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.100D+01 Coeff: -0.160D-02 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.72D-05 DE=-1.64D-06 OVMax= 5.35D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 9.84D-01 E= -4739.89802243814 Delta-E= 0.000000017320 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4739.89802245546 IErMin= 2 ErrMin= 5.36D-07 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.708D+00 0.296D+00 Coeff: -0.396D-02 0.708D+00 0.296D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=1.46D-05 DE= 1.73D-08 OVMax= 4.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 9.93D-01 2.71D-01 E= -4739.89802245867 Delta-E= -0.000000020533 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.89802245867 IErMin= 2 ErrMin= 5.36D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.423D+00 0.224D+00 0.355D+00 Coeff: -0.269D-02 0.423D+00 0.224D+00 0.355D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=5.20D-06 DE=-2.05D-08 OVMax= 1.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 9.94D-01 3.21D-01 3.59D-01 E= -4739.89802246145 Delta-E= -0.000000002779 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.89802246145 IErMin= 5 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.171D+00 0.108D+00 0.268D+00 0.454D+00 Coeff: -0.115D-02 0.171D+00 0.108D+00 0.268D+00 0.454D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.73D-06 DE=-2.78D-09 OVMax= 4.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.62D-09 CP: 1.00D+00 9.94D-01 3.20D-01 4.29D-01 4.67D-01 E= -4739.89802246162 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.89802246162 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.451D-01 0.370D-01 0.135D+00 0.355D+00 0.428D+00 Coeff: -0.332D-03 0.451D-01 0.370D-01 0.135D+00 0.355D+00 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=9.31D-07 DE=-1.67D-10 OVMax= 1.81D-06 SCF Done: E(RB97D) = -4739.89802246 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0031 KE= 4.725050420589D+03 PE=-4.486281358836D+04 EE= 1.852685150617D+04 Leave Link 502 at Thu May 12 16:14:25 2016, MaxMem= 2147483648 cpu: 3840.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu May 12 16:14:29 2016, MaxMem= 2147483648 cpu: 28.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 12 16:14:29 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu May 12 16:17:16 2016, MaxMem= 2147483648 cpu: 1331.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.58164176D-01-4.23524240D-01-9.90312025D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001608 -0.000003808 0.000001532 2 15 -0.000005247 0.000003064 -0.000005183 3 14 0.000010617 0.000008029 0.000009048 4 6 -0.000004782 0.000000585 0.000002329 5 6 0.000006003 0.000004258 -0.000001047 6 6 0.000000105 0.000001465 -0.000002027 7 1 0.000000046 0.000001366 0.000000574 8 6 0.000000095 0.000001441 0.000001558 9 6 0.000004294 -0.000002628 0.000000474 10 1 0.000001974 0.000001417 -0.000001311 11 6 0.000003066 -0.000000737 -0.000002832 12 6 0.000000417 0.000001535 -0.000005977 13 1 0.000000469 -0.000000195 0.000003024 14 1 -0.000000207 0.000003237 0.000001064 15 1 -0.000000096 0.000002870 0.000001535 16 6 0.000001689 0.000003181 -0.000000486 17 1 0.000001529 0.000001153 -0.000001274 18 1 0.000002388 0.000000369 0.000000204 19 1 0.000003147 0.000001134 -0.000001020 20 6 0.000002026 0.000002104 -0.000003004 21 1 0.000000072 -0.000003005 -0.000000178 22 1 -0.000000256 0.000000291 0.000001971 23 1 0.000000863 -0.000001010 0.000001863 24 6 -0.000000638 0.000001832 0.000001744 25 6 -0.000001739 -0.000001491 -0.000006085 26 6 -0.000001895 0.000003306 -0.000003189 27 1 -0.000001740 0.000000719 0.000001302 28 6 0.000000788 0.000004231 0.000001591 29 6 -0.000000961 -0.000001601 0.000002885 30 1 -0.000000001 0.000001337 0.000000655 31 6 -0.000000809 0.000002209 -0.000002475 32 6 0.000000293 -0.000000265 0.000000374 33 1 0.000000736 0.000003341 0.000003103 34 1 -0.000001656 0.000001157 0.000002314 35 1 -0.000002976 0.000002482 0.000000576 36 6 -0.000001184 -0.000000320 0.000000771 37 1 -0.000001309 0.000001517 0.000000221 38 1 -0.000002606 0.000002174 0.000000676 39 1 -0.000002319 0.000001139 -0.000000541 40 6 0.000000383 -0.000003301 0.000000485 41 1 -0.000002105 0.000001696 0.000000678 42 1 0.000000466 -0.000001552 0.000000701 43 1 0.000002074 0.000001571 0.000001139 44 6 0.000004670 0.000002492 -0.000001673 45 6 -0.000000791 -0.000002565 -0.000002716 46 6 0.000001303 -0.000001574 0.000001821 47 1 0.000001756 -0.000001025 -0.000001243 48 6 0.000002866 -0.000002889 0.000000321 49 6 0.000003556 -0.000001024 -0.000002239 50 1 0.000002134 -0.000001781 0.000000020 51 6 -0.000001473 -0.000009111 0.000002260 52 6 0.000002205 -0.000000239 -0.000001589 53 1 0.000000855 0.000000239 -0.000000161 54 1 0.000001469 -0.000000985 0.000000187 55 1 0.000000121 -0.000001057 0.000001413 56 6 0.000003487 -0.000000648 -0.000000631 57 1 0.000001458 -0.000002293 -0.000000130 58 1 0.000002861 -0.000003430 0.000000046 59 1 0.000002372 -0.000002854 -0.000001347 60 6 -0.000001152 -0.000001206 0.000001378 61 1 0.000000929 -0.000004089 -0.000002481 62 1 0.000001068 -0.000000830 -0.000001035 63 1 0.000000056 -0.000002557 -0.000000270 64 6 0.000004047 -0.000004747 0.000002252 65 6 -0.000002085 0.000000837 0.000003317 66 6 -0.000002310 -0.000002701 -0.000000110 67 1 -0.000001395 -0.000003503 0.000000846 68 6 -0.000000192 -0.000003132 0.000001128 69 6 -0.000001733 -0.000001377 -0.000000422 70 1 -0.000000010 -0.000002757 -0.000000923 71 6 -0.000000757 -0.000000267 0.000001950 72 6 0.000001231 -0.000003423 -0.000000741 73 1 -0.000002256 -0.000001787 0.000000036 74 1 0.000001024 -0.000002544 -0.000000262 75 1 -0.000000990 -0.000001246 -0.000000882 76 6 -0.000000643 -0.000004842 -0.000000496 77 1 -0.000001123 -0.000002772 0.000001690 78 1 -0.000002381 -0.000003095 0.000001047 79 1 -0.000001655 -0.000002138 0.000000157 80 6 -0.000004042 -0.000004562 0.000000754 81 1 0.000002366 0.000000041 0.000001006 82 1 0.000000569 -0.000003541 -0.000000194 83 1 -0.000000428 -0.000001593 0.000000790 84 1 0.000002596 0.000001673 0.000000627 85 6 0.000002084 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-0.000002024 0.000000411 155 1 -0.000000303 0.000001166 0.000000874 156 1 0.000000242 0.000002499 -0.000000434 157 1 -0.000000401 0.000003763 0.000002143 158 1 -0.000000962 0.000004642 -0.000000676 159 6 0.000001529 0.000000237 0.000000770 160 6 -0.000004365 -0.000000195 0.000000372 161 1 0.000001414 -0.000003742 0.000000082 162 1 -0.000001504 -0.000004141 -0.000000109 163 1 -0.000001088 -0.000001391 0.000000431 164 1 -0.000003296 0.000000868 0.000001426 165 1 -0.000002301 0.000001320 0.000000071 166 1 -0.000002035 0.000000188 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019571 RMS 0.000002739 Leave Link 716 at Thu May 12 16:17:16 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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 0.000014317 RMS 0.000001895 Search for a local minimum. Step number 52 out of a maximum of 904 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18948D-05 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 8 7 10 9 12 11 14 13 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 1.16D-07 DEPred=-2.57D-08 R=-4.50D+00 Trust test=-4.50D+00 RLast= 6.93D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 1 -1 0 1 0 0 1 -1 1 1 -1 1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00039 0.00095 0.00256 0.00288 Eigenvalues --- 0.00454 0.00530 0.00540 0.00549 0.00566 Eigenvalues --- 0.00577 0.00578 0.00579 0.00583 0.00584 Eigenvalues --- 0.00589 0.00595 0.00597 0.00609 0.00620 Eigenvalues --- 0.00623 0.00628 0.00636 0.00673 0.00852 Eigenvalues --- 0.00965 0.01108 0.01146 0.01178 0.01202 Eigenvalues --- 0.01209 0.01229 0.01252 0.01256 0.01265 Eigenvalues --- 0.01270 0.01287 0.01291 0.01296 0.01324 Eigenvalues --- 0.01352 0.01387 0.01414 0.01416 0.01440 Eigenvalues --- 0.01450 0.01458 0.01465 0.01470 0.01472 Eigenvalues --- 0.01476 0.01480 0.01510 0.01522 0.01570 Eigenvalues --- 0.01640 0.01685 0.01734 0.01761 0.01804 Eigenvalues --- 0.01828 0.01844 0.01888 0.01903 0.01909 Eigenvalues --- 0.01938 0.01942 0.01956 0.01965 0.01996 Eigenvalues --- 0.02025 0.02028 0.02029 0.02030 0.02031 Eigenvalues --- 0.02033 0.02034 0.02034 0.02035 0.02036 Eigenvalues --- 0.02037 0.02045 0.02048 0.02049 0.02052 Eigenvalues --- 0.02055 0.02057 0.02060 0.02063 0.02064 Eigenvalues --- 0.02071 0.02076 0.02089 0.02125 0.02215 Eigenvalues --- 0.02304 0.02385 0.02672 0.03185 0.03380 Eigenvalues --- 0.03557 0.03738 0.04214 0.04246 0.04585 Eigenvalues --- 0.05014 0.05597 0.06200 0.06409 0.06646 Eigenvalues --- 0.06911 0.06925 0.06967 0.06970 0.06996 Eigenvalues --- 0.07010 0.07029 0.07050 0.07052 0.07054 Eigenvalues --- 0.07055 0.07064 0.07065 0.07066 0.07069 Eigenvalues --- 0.07071 0.07072 0.07090 0.07095 0.07099 Eigenvalues --- 0.07111 0.07119 0.07128 0.07134 0.07145 Eigenvalues --- 0.07146 0.07148 0.07148 0.07148 0.07155 Eigenvalues --- 0.07158 0.07163 0.07168 0.07172 0.07177 Eigenvalues --- 0.07183 0.07187 0.07201 0.07215 0.07218 Eigenvalues --- 0.07220 0.07227 0.07243 0.07271 0.07319 Eigenvalues --- 0.07391 0.07448 0.07538 0.07722 0.08324 Eigenvalues --- 0.08658 0.10023 0.10836 0.11128 0.11746 Eigenvalues --- 0.12137 0.12422 0.13514 0.14140 0.15419 Eigenvalues --- 0.15641 0.15687 0.15787 0.15885 0.15955 Eigenvalues --- 0.15972 0.15982 0.15984 0.15988 0.15990 Eigenvalues --- 0.15991 0.15994 0.15995 0.15996 0.15996 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 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 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16004 Eigenvalues --- 0.16006 0.16007 0.16007 0.16008 0.16010 Eigenvalues --- 0.16013 0.16014 0.16021 0.16031 0.16036 Eigenvalues --- 0.16048 0.16065 0.16088 0.16108 0.16135 Eigenvalues --- 0.16155 0.16173 0.16264 0.16308 0.16583 Eigenvalues --- 0.16634 0.16876 0.17189 0.18147 0.18499 Eigenvalues --- 0.19659 0.20850 0.21084 0.21206 0.21397 Eigenvalues --- 0.21716 0.21829 0.21975 0.22347 0.23144 Eigenvalues --- 0.23376 0.23440 0.23455 0.23465 0.23470 Eigenvalues --- 0.23477 0.23478 0.23481 0.23488 0.23490 Eigenvalues --- 0.23500 0.23505 0.23509 0.23528 0.23543 Eigenvalues --- 0.23834 0.23947 0.24217 0.24569 0.24778 Eigenvalues --- 0.24876 0.24899 0.24936 0.24948 0.24954 Eigenvalues --- 0.24976 0.24981 0.24988 0.24993 0.24996 Eigenvalues --- 0.24998 0.24999 0.25001 0.25014 0.25025 Eigenvalues --- 0.25078 0.25112 0.25184 0.25196 0.25384 Eigenvalues --- 0.25492 0.26238 0.26528 0.27367 0.28548 Eigenvalues --- 0.29117 0.29470 0.30049 0.30340 0.30545 Eigenvalues --- 0.30592 0.30620 0.30657 0.30782 0.30817 Eigenvalues --- 0.30877 0.30925 0.30933 0.30941 0.30943 Eigenvalues --- 0.30957 0.30979 0.30996 0.31029 0.31079 Eigenvalues --- 0.31107 0.31214 0.31315 0.31609 0.31795 Eigenvalues --- 0.32167 0.32353 0.32795 0.33040 0.33283 Eigenvalues --- 0.33302 0.33317 0.33325 0.33335 0.33343 Eigenvalues --- 0.33358 0.33376 0.33401 0.33441 0.33480 Eigenvalues --- 0.33501 0.33506 0.33524 0.33546 0.33575 Eigenvalues --- 0.33584 0.33587 0.33607 0.33612 0.33620 Eigenvalues --- 0.33622 0.33641 0.33645 0.33653 0.33653 Eigenvalues --- 0.33657 0.33664 0.33670 0.33680 0.33685 Eigenvalues --- 0.33702 0.33705 0.33712 0.33717 0.33723 Eigenvalues --- 0.33733 0.33737 0.33740 0.33744 0.33748 Eigenvalues --- 0.33752 0.33759 0.33764 0.33768 0.33769 Eigenvalues --- 0.33780 0.33789 0.33797 0.33805 0.33817 Eigenvalues --- 0.33819 0.33835 0.33854 0.33903 0.33912 Eigenvalues --- 0.33936 0.33948 0.33975 0.33987 0.34030 Eigenvalues --- 0.34067 0.34148 0.34199 0.34254 0.34339 Eigenvalues --- 0.34375 0.34408 0.34440 0.34448 0.34456 Eigenvalues --- 0.34465 0.34471 0.34472 0.34474 0.34478 Eigenvalues --- 0.34483 0.34501 0.34525 0.34533 0.34541 Eigenvalues --- 0.34542 0.34587 0.34815 0.34821 0.34996 Eigenvalues --- 0.36581 0.36917 0.37240 0.38246 0.38625 Eigenvalues --- 0.38714 0.39166 0.39303 0.39542 0.39825 Eigenvalues --- 0.40065 0.40297 0.40508 0.40789 0.41014 Eigenvalues --- 0.41455 0.41622 0.42345 0.42351 0.42510 Eigenvalues --- 0.42567 0.42675 0.42770 0.43203 0.43522 Eigenvalues --- 0.43728 0.44071 0.44129 0.44216 0.44237 Eigenvalues --- 0.44318 0.44486 0.44575 0.44623 0.44649 Eigenvalues --- 0.44670 0.44681 0.44736 0.44742 0.45022 Eigenvalues --- 0.45138 0.45231 0.45264 0.45309 0.45327 Eigenvalues --- 0.45412 0.45445 0.45484 0.46114 0.46913 Eigenvalues --- 0.51397 0.56696 0.63182 0.65982 0.80625 Eigenvalues --- 0.81389 0.87064 0.91147 0.94314 1.06184 Eigenvalues --- 1.07641 1.21759 Eigenvalue 1 is 6.16D-05 Eigenvector: D403 D406 D404 D405 D407 1 -0.29498 -0.28899 -0.28884 -0.28539 -0.28285 D408 D111 D112 D113 D114 1 -0.27940 0.27793 0.27724 0.26912 0.26298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-5.57814625D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.94D-09 SmlDif= 1.00D-05 RMS Error= 0.5850576598D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.04542 0.35149 -0.39513 -0.25554 0.25375 Iteration 1 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.58D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60392 0.00000 -0.00004 -0.00003 -0.00007 4.60385 R2 3.52478 0.00000 -0.00001 0.00000 -0.00001 3.52477 R3 3.53226 0.00000 0.00001 0.00000 0.00001 3.53227 R4 4.31890 0.00001 0.00006 0.00002 0.00008 4.31898 R5 4.30670 -0.00001 -0.00003 -0.00004 -0.00007 4.30663 R6 3.52240 0.00000 0.00003 0.00000 0.00003 3.52243 R7 3.51699 0.00000 -0.00001 0.00000 -0.00001 3.51698 R8 4.73928 0.00001 0.00007 0.00004 0.00011 4.73939 R9 2.68545 0.00000 0.00000 0.00000 -0.00001 2.68545 R10 2.67804 0.00000 0.00000 0.00000 0.00000 2.67804 R11 2.65067 0.00000 0.00000 0.00000 0.00000 2.65066 R12 2.85704 0.00000 -0.00001 0.00000 0.00000 2.85703 R13 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R14 2.63569 0.00000 0.00000 0.00000 0.00000 2.63569 R15 2.64064 0.00000 0.00000 0.00000 0.00001 2.64065 R16 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R17 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R18 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R19 2.83985 0.00000 0.00000 0.00000 0.00000 2.83985 R20 2.07279 0.00000 0.00000 0.00000 0.00001 2.07280 R21 2.06921 0.00000 0.00000 0.00000 0.00000 2.06920 R22 2.06611 0.00000 -0.00001 0.00000 -0.00001 2.06610 R23 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 R24 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 R25 2.07478 0.00000 0.00000 0.00000 0.00000 2.07477 R26 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R27 2.07004 0.00000 0.00000 0.00000 0.00000 2.07003 R28 2.07527 0.00000 -0.00001 0.00000 -0.00001 2.07526 R29 2.66567 0.00000 -0.00001 0.00000 -0.00001 2.66566 R30 2.69326 0.00000 -0.00002 0.00000 -0.00002 2.69325 R31 2.65306 0.00000 0.00000 0.00000 0.00000 2.65306 R32 2.84941 -0.00001 0.00000 0.00000 -0.00001 2.84940 R33 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R34 2.63198 0.00000 0.00001 0.00000 0.00001 2.63199 R35 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R36 2.85624 0.00000 0.00000 0.00000 0.00000 2.85624 R37 2.06119 0.00000 0.00000 0.00000 0.00000 2.06120 R38 2.63988 0.00000 0.00000 0.00000 0.00001 2.63989 R39 2.86072 0.00000 -0.00001 0.00000 -0.00001 2.86072 R40 2.06081 0.00000 0.00000 0.00000 -0.00001 2.06081 R41 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R42 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 R43 2.07802 0.00000 0.00000 0.00000 -0.00001 2.07802 R44 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 R45 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R46 2.07394 0.00000 0.00000 0.00000 0.00001 2.07395 R47 2.07200 0.00000 0.00000 0.00000 0.00000 2.07199 R48 2.07957 0.00000 0.00000 0.00000 0.00000 2.07956 R49 2.66687 0.00000 -0.00001 0.00000 -0.00001 2.66686 R50 2.69482 -0.00001 -0.00001 0.00000 -0.00001 2.69481 R51 2.65140 0.00000 0.00000 0.00000 0.00000 2.65140 R52 2.84644 0.00000 0.00000 0.00000 0.00000 2.84644 R53 2.06249 0.00000 0.00000 0.00000 0.00000 2.06249 R54 2.63365 0.00000 0.00000 0.00000 0.00001 2.63366 R55 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R56 2.85674 0.00000 0.00000 0.00000 0.00000 2.85673 R57 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R58 2.64185 0.00000 0.00001 0.00000 0.00001 2.64186 R59 2.86302 0.00000 0.00000 0.00000 0.00000 2.86303 R60 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R61 2.07569 0.00000 0.00000 0.00000 -0.00001 2.07568 R62 2.06330 0.00000 0.00000 0.00000 0.00000 2.06330 R63 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R64 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 R65 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R66 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R67 2.07308 0.00000 0.00000 0.00000 0.00000 2.07307 R68 2.07720 0.00000 -0.00001 0.00000 -0.00001 2.07719 R69 2.68994 0.00000 0.00000 0.00000 0.00000 2.68994 R70 2.68620 -0.00001 0.00000 0.00000 0.00000 2.68620 R71 2.64733 0.00000 0.00001 0.00000 0.00001 2.64733 R72 2.86285 0.00000 0.00000 0.00000 0.00000 2.86285 R73 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R74 2.63971 0.00000 0.00000 0.00000 0.00000 2.63972 R75 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R76 2.85661 0.00000 0.00000 0.00000 0.00000 2.85661 R77 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R78 2.64683 0.00000 0.00000 0.00000 0.00000 2.64682 R79 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R80 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R81 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R82 2.07520 0.00000 -0.00001 0.00000 -0.00001 2.07520 R83 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R84 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 R85 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R86 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R87 2.06933 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0.00064 0.00085 1.15925 D377 -3.02611 0.00000 0.00020 0.00062 0.00082 -3.02529 D378 2.22796 0.00000 0.00023 0.00067 0.00090 2.22886 D379 -1.97735 0.00000 0.00023 0.00068 0.00091 -1.97645 D380 0.12132 0.00000 0.00022 0.00066 0.00088 0.12219 D381 -0.02875 0.00000 0.00000 0.00000 0.00000 -0.02874 D382 3.07709 0.00000 0.00001 0.00002 0.00003 3.07711 D383 -3.13357 0.00000 0.00001 0.00001 0.00002 -3.13355 D384 -0.02773 0.00000 0.00002 0.00002 0.00004 -0.02769 D385 -0.00508 0.00000 -0.00001 -0.00001 -0.00002 -0.00510 D386 -3.11078 0.00000 -0.00002 -0.00003 -0.00004 -3.11082 D387 -3.12292 0.00000 0.00000 0.00000 -0.00001 -3.12293 D388 0.05457 0.00000 -0.00001 -0.00002 -0.00003 0.05454 D389 -0.00746 0.00000 -0.00001 -0.00001 -0.00002 -0.00748 D390 -3.12494 0.00000 0.00000 0.00002 0.00001 -3.12493 D391 -3.12576 0.00000 -0.00001 -0.00002 -0.00003 -3.12579 D392 0.03994 0.00000 -0.00001 0.00001 0.00000 0.03995 D393 -0.02633 0.00000 0.00000 0.00000 0.00000 -0.02633 D394 3.09121 0.00000 0.00000 -0.00003 -0.00003 3.09118 D395 -3.13548 0.00000 0.00000 0.00001 0.00001 -3.13547 D396 -0.01794 0.00000 0.00000 -0.00002 -0.00002 -0.01796 D397 -1.44987 0.00000 0.00014 0.00035 0.00049 -1.44938 D398 0.62967 0.00000 0.00014 0.00035 0.00049 0.63016 D399 2.74776 0.00000 0.00013 0.00034 0.00047 2.74823 D400 1.65463 0.00000 0.00015 0.00037 0.00051 1.65514 D401 -2.54902 0.00000 0.00015 0.00036 0.00051 -2.54851 D402 -0.43093 0.00000 0.00014 0.00035 0.00049 -0.43043 D403 1.67866 0.00000 -0.00006 -0.00089 -0.00095 1.67771 D404 -2.52387 0.00000 -0.00006 -0.00087 -0.00092 -2.52480 D405 -0.40945 0.00000 -0.00006 -0.00086 -0.00092 -0.41037 D406 -1.43790 0.00000 -0.00006 -0.00086 -0.00091 -1.43881 D407 0.64275 0.00000 -0.00005 -0.00084 -0.00089 0.64186 D408 2.75717 0.00000 -0.00005 -0.00083 -0.00089 2.75629 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.485766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4363 -DE/DX = 0.0 ! ! R2 R(1,4) 1.8652 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8692 -DE/DX = 0.0 ! ! R4 R(1,105) 2.2855 -DE/DX = 0.0 ! ! R5 R(2,3) 2.279 -DE/DX = 0.0 ! ! R6 R(2,44) 1.864 -DE/DX = 0.0 ! ! R7 R(2,64) 1.8611 -DE/DX = 0.0 ! ! R8 R(3,107) 2.5079 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4211 -DE/DX = 0.0 ! ! R10 R(4,11) 1.4172 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4027 -DE/DX = 0.0 ! ! R12 R(5,12) 1.5119 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(6,8) 1.3947 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3974 -DE/DX = 0.0 ! ! R16 R(8,16) 1.5111 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R18 R(9,11) 1.3983 -DE/DX = 0.0 ! ! R19 R(11,20) 1.5028 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0969 -DE/DX = 0.0 ! ! R21 R(12,14) 1.095 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0933 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1007 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0973 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0979 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0921 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0954 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0982 -DE/DX = 0.0 ! ! R29 R(24,25) 1.4106 -DE/DX = 0.0 ! ! R30 R(24,31) 1.4252 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4039 -DE/DX = 0.0 ! ! R32 R(25,32) 1.5078 -DE/DX = 0.0 ! ! R33 R(26,27) 1.0908 -DE/DX = 0.0 ! ! R34 R(26,28) 1.3928 -DE/DX = 0.0 ! ! R35 R(28,29) 1.4009 -DE/DX = 0.0 ! ! R36 R(28,36) 1.5115 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0907 -DE/DX = 0.0 ! ! R38 R(29,31) 1.397 -DE/DX = 0.0 ! ! R39 R(31,40) 1.5138 -DE/DX = 0.0 ! ! R40 R(32,33) 1.0905 -DE/DX = 0.0 ! ! R41 R(32,34) 1.0966 -DE/DX = 0.0 ! ! R42 R(32,35) 1.0976 -DE/DX = 0.0 ! ! R43 R(36,37) 1.0996 -DE/DX = 0.0 ! ! R44 R(36,38) 1.0994 -DE/DX = 0.0 ! ! R45 R(36,39) 1.0969 -DE/DX = 0.0 ! ! R46 R(40,41) 1.0975 -DE/DX = 0.0 ! ! R47 R(40,42) 1.0965 -DE/DX = 0.0 ! ! R48 R(40,43) 1.1005 -DE/DX = 0.0 ! ! R49 R(44,45) 1.4112 -DE/DX = 0.0 ! ! R50 R(44,51) 1.426 -DE/DX = 0.0 ! ! R51 R(45,46) 1.4031 -DE/DX = 0.0 ! ! R52 R(45,52) 1.5063 -DE/DX = 0.0 ! ! R53 R(46,47) 1.0914 -DE/DX = 0.0 ! ! R54 R(46,48) 1.3937 -DE/DX = 0.0 ! ! R55 R(48,49) 1.4004 -DE/DX = 0.0 ! ! R56 R(48,56) 1.5117 -DE/DX = 0.0 ! ! R57 R(49,50) 1.0911 -DE/DX = 0.0 ! ! R58 R(49,51) 1.398 -DE/DX = 0.0 ! ! R59 R(51,60) 1.515 -DE/DX = 0.0 ! ! R60 R(52,53) 1.0985 -DE/DX = 0.0 ! ! R61 R(52,54) 1.0984 -DE/DX = 0.0 ! ! R62 R(52,55) 1.0919 -DE/DX = 0.0 ! ! R63 R(56,57) 1.1008 -DE/DX = 0.0 ! ! R64 R(56,58) 1.0986 -DE/DX = 0.0 ! ! R65 R(56,59) 1.0974 -DE/DX = 0.0 ! ! R66 R(60,61) 1.0984 -DE/DX = 0.0 ! ! R67 R(60,62) 1.097 -DE/DX = 0.0 ! ! R68 R(60,63) 1.0992 -DE/DX = 0.0 ! ! R69 R(64,65) 1.4235 -DE/DX = 0.0 ! ! R70 R(64,71) 1.4215 -DE/DX = 0.0 ! ! R71 R(65,66) 1.4009 -DE/DX = 0.0 ! ! R72 R(65,72) 1.515 -DE/DX = 0.0 ! ! R73 R(66,67) 1.0908 -DE/DX = 0.0 ! ! R74 R(66,68) 1.3969 -DE/DX = 0.0 ! ! R75 R(68,69) 1.397 -DE/DX = 0.0 ! ! R76 R(68,76) 1.5117 -DE/DX = 0.0 ! ! R77 R(69,70) 1.091 -DE/DX = 0.0 ! ! R78 R(69,71) 1.4006 -DE/DX = 0.0 ! ! R79 R(71,80) 1.5101 -DE/DX = 0.0 ! ! R80 R(72,73) 1.0986 -DE/DX = 0.0 ! ! R81 R(72,74) 1.0977 -DE/DX = 0.0 ! ! R82 R(72,75) 1.0982 -DE/DX = 0.0 ! ! R83 R(76,77) 1.0978 -DE/DX = 0.0 ! ! R84 R(76,78) 1.1013 -DE/DX = 0.0 ! ! R85 R(76,79) 1.098 -DE/DX = 0.0 ! ! R86 R(80,81) 1.097 -DE/DX = 0.0 ! ! R87 R(80,82) 1.095 -DE/DX = 0.0 ! ! R88 R(80,83) 1.0939 -DE/DX = 0.0 ! ! R89 R(84,85) 1.0977 -DE/DX = 0.0 ! ! R90 R(85,86) 1.5116 -DE/DX = 0.0 ! ! R91 R(85,87) 1.101 -DE/DX = 0.0 ! ! R92 R(85,88) 1.0982 -DE/DX = 0.0 ! ! R93 R(86,89) 1.3946 -DE/DX = 0.0 ! ! R94 R(86,90) 1.397 -DE/DX = 0.0 ! ! R95 R(89,91) 1.4037 -DE/DX = 0.0 ! ! R96 R(89,92) 1.0909 -DE/DX = 0.0 ! ! R97 R(90,93) 1.0908 -DE/DX = 0.0 ! ! R98 R(90,94) 1.3987 -DE/DX = 0.0 ! ! R99 R(91,95) 1.4219 -DE/DX = 0.0 ! ! R100 R(91,96) 1.5122 -DE/DX = 0.0 ! ! R101 R(94,95) 1.4286 -DE/DX = 0.0 ! ! R102 R(94,97) 1.5157 -DE/DX = 0.0 ! ! R103 R(95,98) 1.8569 -DE/DX = 0.0 ! ! R104 R(96,99) 1.0986 -DE/DX = 0.0 ! ! R105 R(96,100) 1.0975 -DE/DX = 0.0 ! ! R106 R(96,101) 1.0948 -DE/DX = 0.0 ! ! R107 R(97,102) 1.098 -DE/DX = 0.0 ! ! R108 R(97,103) 1.0971 -DE/DX = 0.0 ! ! R109 R(97,104) 1.0995 -DE/DX = 0.0 ! ! R110 R(98,105) 2.2935 -DE/DX = 0.0 ! ! R111 R(98,106) 1.8546 -DE/DX = 0.0 ! ! R112 R(105,107) 2.3137 -DE/DX = 0.0 ! ! R113 R(106,108) 1.424 -DE/DX = 0.0 ! ! R114 R(106,109) 1.4198 -DE/DX = 0.0 ! ! R115 R(107,110) 1.8556 -DE/DX = 0.0 ! ! R116 R(107,111) 1.8807 -DE/DX = 0.0 ! ! R117 R(108,112) 1.3977 -DE/DX = 0.0 ! ! R118 R(108,113) 1.5094 -DE/DX = 0.0 ! ! R119 R(109,114) 1.403 -DE/DX = 0.0 ! ! R120 R(109,115) 1.5088 -DE/DX = 0.0 ! ! R121 R(110,116) 1.4255 -DE/DX = 0.0 ! ! R122 R(110,117) 1.4213 -DE/DX = 0.0 ! ! R123 R(111,118) 1.4222 -DE/DX = 0.0 ! ! R124 R(111,119) 1.4254 -DE/DX = 0.0 ! ! R125 R(112,120) 1.0909 -DE/DX = 0.0 ! ! R126 R(112,121) 1.3987 -DE/DX = 0.0 ! ! R127 R(113,122) 1.0951 -DE/DX = 0.0 ! ! R128 R(113,123) 1.097 -DE/DX = 0.0 ! ! R129 R(113,124) 1.0971 -DE/DX = 0.0 ! ! R130 R(114,121) 1.3952 -DE/DX = 0.0 ! ! R131 R(114,125) 1.0908 -DE/DX = 0.0 ! ! R132 R(115,126) 1.0969 -DE/DX = 0.0 ! ! R133 R(115,127) 1.0967 -DE/DX = 0.0 ! ! R134 R(115,128) 1.0929 -DE/DX = 0.0 ! ! R135 R(116,129) 1.3979 -DE/DX = 0.0 ! ! R136 R(116,130) 1.5128 -DE/DX = 0.0 ! ! R137 R(117,131) 1.4032 -DE/DX = 0.0 ! ! R138 R(117,132) 1.5127 -DE/DX = 0.0 ! ! R139 R(118,133) 1.4031 -DE/DX = 0.0 ! ! R140 R(118,134) 1.5091 -DE/DX = 0.0 ! ! R141 R(119,135) 1.3999 -DE/DX = 0.0 ! ! R142 R(119,136) 1.5098 -DE/DX = 0.0 ! ! R143 R(121,137) 1.5115 -DE/DX = 0.0 ! ! R144 R(129,138) 1.0898 -DE/DX = 0.0 ! ! R145 R(129,139) 1.395 -DE/DX = 0.0 ! ! R146 R(130,140) 1.0969 -DE/DX = 0.0 ! ! R147 R(130,141) 1.0949 -DE/DX = 0.0 ! ! R148 R(130,142) 1.097 -DE/DX = 0.0 ! ! R149 R(131,139) 1.3945 -DE/DX = 0.0 ! ! R150 R(131,143) 1.0904 -DE/DX = 0.0 ! ! R151 R(132,144) 1.0955 -DE/DX = 0.0 ! ! R152 R(132,145) 1.0971 -DE/DX = 0.0 ! ! R153 R(132,146) 1.094 -DE/DX = 0.0 ! ! R154 R(133,147) 1.0902 -DE/DX = 0.0 ! ! R155 R(133,148) 1.3943 -DE/DX = 0.0 ! ! R156 R(134,149) 1.0925 -DE/DX = 0.0 ! ! R157 R(134,150) 1.0968 -DE/DX = 0.0 ! ! R158 R(134,151) 1.0964 -DE/DX = 0.0 ! ! R159 R(135,148) 1.3944 -DE/DX = 0.0 ! ! R160 R(135,152) 1.0903 -DE/DX = 0.0 ! ! R161 R(136,153) 1.0954 -DE/DX = 0.0 ! ! R162 R(136,154) 1.0965 -DE/DX = 0.0 ! ! R163 R(136,155) 1.0968 -DE/DX = 0.0 ! ! R164 R(137,156) 1.0993 -DE/DX = 0.0 ! ! R165 R(137,157) 1.1002 -DE/DX = 0.0 ! ! R166 R(137,158) 1.0971 -DE/DX = 0.0 ! ! R167 R(139,159) 1.51 -DE/DX = 0.0 ! ! R168 R(148,160) 1.5106 -DE/DX = 0.0 ! ! R169 R(159,161) 1.1012 -DE/DX = 0.0 ! ! R170 R(159,162) 1.0978 -DE/DX = 0.0 ! ! R171 R(159,163) 1.0973 -DE/DX = 0.0 ! ! R172 R(160,164) 1.1008 -DE/DX = 0.0 ! ! R173 R(160,165) 1.0979 -DE/DX = 0.0 ! ! R174 R(160,166) 1.0973 -DE/DX = 0.0 ! ! A1 A(3,1,4) 137.1815 -DE/DX = 0.0 ! ! A2 A(3,1,24) 94.5619 -DE/DX = 0.0 ! ! A3 A(3,1,105) 89.7523 -DE/DX = 0.0 ! ! A4 A(4,1,24) 103.124 -DE/DX = 0.0 ! ! A5 A(4,1,105) 101.6078 -DE/DX = 0.0 ! ! A6 A(24,1,105) 137.9735 -DE/DX = 0.0 ! ! A7 A(3,2,44) 141.5952 -DE/DX = 0.0 ! ! A8 A(3,2,64) 97.1112 -DE/DX = 0.0 ! ! A9 A(44,2,64) 105.3776 -DE/DX = 0.0 ! ! A10 A(1,3,2) 115.1396 -DE/DX = 0.0 ! ! A11 A(1,3,107) 81.5336 -DE/DX = 0.0 ! ! A12 A(2,3,107) 121.7863 -DE/DX = 0.0 ! ! A13 A(1,4,5) 119.2011 -DE/DX = 0.0 ! ! A14 A(1,4,11) 121.4336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.2732 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.7414 -DE/DX = 0.0 ! ! A17 A(4,5,12) 124.3594 -DE/DX = 0.0 ! ! A18 A(6,5,12) 116.8945 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1663 -DE/DX = 0.0 ! ! A20 A(5,6,8) 122.6826 -DE/DX = 0.0 ! ! A21 A(7,6,8) 119.1455 -DE/DX = 0.0 ! ! A22 A(6,8,9) 117.6565 -DE/DX = 0.0 ! ! A23 A(6,8,16) 121.229 -DE/DX = 0.0 ! ! A24 A(9,8,16) 121.0938 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.495 -DE/DX = 0.0 ! ! A26 A(8,9,11) 122.112 -DE/DX = 0.0 ! ! A27 A(10,9,11) 118.3922 -DE/DX = 0.0 ! ! A28 A(4,11,9) 119.5333 -DE/DX = 0.0 ! ! A29 A(4,11,20) 122.0678 -DE/DX = 0.0 ! ! A30 A(9,11,20) 118.3989 -DE/DX = 0.0 ! ! A31 A(5,12,13) 111.4037 -DE/DX = 0.0 ! ! A32 A(5,12,14) 109.9898 -DE/DX = 0.0 ! ! A33 A(5,12,15) 112.0154 -DE/DX = 0.0 ! ! A34 A(13,12,14) 108.5051 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.3592 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.4069 -DE/DX = 0.0 ! ! A37 A(8,16,17) 110.7482 -DE/DX = 0.0 ! ! A38 A(8,16,18) 111.2054 -DE/DX = 0.0 ! ! A39 A(8,16,19) 111.1547 -DE/DX = 0.0 ! ! A40 A(17,16,18) 107.6273 -DE/DX = 0.0 ! ! A41 A(17,16,19) 107.3526 -DE/DX = 0.0 ! ! A42 A(18,16,19) 108.5982 -DE/DX = 0.0 ! ! A43 A(11,20,21) 110.697 -DE/DX = 0.0 ! ! A44 A(11,20,22) 111.3647 -DE/DX = 0.0 ! ! A45 A(11,20,23) 110.933 -DE/DX = 0.0 ! ! A46 A(21,20,22) 108.4172 -DE/DX = 0.0 ! ! A47 A(21,20,23) 107.1147 -DE/DX = 0.0 ! ! A48 A(22,20,23) 108.1645 -DE/DX = 0.0 ! ! A49 A(1,24,25) 124.2971 -DE/DX = 0.0 ! ! A50 A(1,24,31) 116.0178 -DE/DX = 0.0 ! ! A51 A(25,24,31) 119.5667 -DE/DX = 0.0 ! ! A52 A(24,25,26) 119.1029 -DE/DX = 0.0 ! ! A53 A(24,25,32) 124.0783 -DE/DX = 0.0 ! ! A54 A(26,25,32) 116.8088 -DE/DX = 0.0 ! ! A55 A(25,26,27) 118.387 -DE/DX = 0.0 ! ! A56 A(25,26,28) 122.3176 -DE/DX = 0.0 ! ! A57 A(27,26,28) 119.2952 -DE/DX = 0.0 ! ! A58 A(26,28,29) 117.8061 -DE/DX = 0.0 ! ! A59 A(26,28,36) 121.5177 -DE/DX = 0.0 ! ! A60 A(29,28,36) 120.674 -DE/DX = 0.0 ! ! A61 A(28,29,30) 119.3091 -DE/DX = 0.0 ! ! A62 A(28,29,31) 122.2608 -DE/DX = 0.0 ! ! A63 A(30,29,31) 118.4273 -DE/DX = 0.0 ! ! A64 A(24,31,29) 118.9433 -DE/DX = 0.0 ! ! A65 A(24,31,40) 123.0221 -DE/DX = 0.0 ! ! A66 A(29,31,40) 118.0332 -DE/DX = 0.0 ! ! A67 A(25,32,33) 112.7427 -DE/DX = 0.0 ! ! A68 A(25,32,34) 110.4574 -DE/DX = 0.0 ! ! A69 A(25,32,35) 110.6802 -DE/DX = 0.0 ! ! A70 A(33,32,34) 108.0051 -DE/DX = 0.0 ! ! A71 A(33,32,35) 107.1712 -DE/DX = 0.0 ! ! A72 A(34,32,35) 107.5797 -DE/DX = 0.0 ! ! A73 A(28,36,37) 110.9402 -DE/DX = 0.0 ! ! A74 A(28,36,38) 111.0207 -DE/DX = 0.0 ! ! A75 A(28,36,39) 111.1731 -DE/DX = 0.0 ! ! A76 A(37,36,38) 107.104 -DE/DX = 0.0 ! ! A77 A(37,36,39) 108.1822 -DE/DX = 0.0 ! ! A78 A(38,36,39) 108.2677 -DE/DX = 0.0 ! ! A79 A(31,40,41) 111.5645 -DE/DX = 0.0 ! ! A80 A(31,40,42) 110.2209 -DE/DX = 0.0 ! ! A81 A(31,40,43) 111.6477 -DE/DX = 0.0 ! ! A82 A(41,40,42) 108.456 -DE/DX = 0.0 ! ! A83 A(41,40,43) 106.9819 -DE/DX = 0.0 ! ! A84 A(42,40,43) 107.8107 -DE/DX = 0.0 ! ! A85 A(2,44,45) 126.3778 -DE/DX = 0.0 ! ! A86 A(2,44,51) 114.7487 -DE/DX = 0.0 ! ! A87 A(45,44,51) 118.7896 -DE/DX = 0.0 ! ! A88 A(44,45,46) 119.685 -DE/DX = 0.0 ! ! A89 A(44,45,52) 123.5073 -DE/DX = 0.0 ! ! A90 A(46,45,52) 116.7477 -DE/DX = 0.0 ! ! A91 A(45,46,47) 118.5284 -DE/DX = 0.0 ! ! A92 A(45,46,48) 122.2343 -DE/DX = 0.0 ! ! A93 A(47,46,48) 119.2278 -DE/DX = 0.0 ! ! A94 A(46,48,49) 117.6287 -DE/DX = 0.0 ! ! A95 A(46,48,56) 121.4862 -DE/DX = 0.0 ! ! A96 A(49,48,56) 120.8809 -DE/DX = 0.0 ! ! A97 A(48,49,50) 119.2435 -DE/DX = 0.0 ! ! A98 A(48,49,51) 122.2444 -DE/DX = 0.0 ! ! A99 A(50,49,51) 118.5096 -DE/DX = 0.0 ! ! A100 A(44,51,49) 119.3964 -DE/DX = 0.0 ! ! A101 A(44,51,60) 122.6465 -DE/DX = 0.0 ! ! A102 A(49,51,60) 117.9555 -DE/DX = 0.0 ! ! A103 A(45,52,53) 110.7765 -DE/DX = 0.0 ! ! A104 A(45,52,54) 110.2218 -DE/DX = 0.0 ! ! A105 A(45,52,55) 112.5701 -DE/DX = 0.0 ! ! A106 A(53,52,54) 107.5798 -DE/DX = 0.0 ! ! A107 A(53,52,55) 107.9386 -DE/DX = 0.0 ! ! A108 A(54,52,55) 107.565 -DE/DX = 0.0 ! ! A109 A(48,56,57) 110.9758 -DE/DX = 0.0 ! ! A110 A(48,56,58) 111.1738 -DE/DX = 0.0 ! ! A111 A(48,56,59) 111.1774 -DE/DX = 0.0 ! ! A112 A(57,56,58) 107.1866 -DE/DX = 0.0 ! ! A113 A(57,56,59) 107.7228 -DE/DX = 0.0 ! ! A114 A(58,56,59) 108.4407 -DE/DX = 0.0 ! ! A115 A(51,60,61) 111.5519 -DE/DX = 0.0 ! ! A116 A(51,60,62) 110.3512 -DE/DX = 0.0 ! ! A117 A(51,60,63) 110.9872 -DE/DX = 0.0 ! ! A118 A(61,60,62) 108.5113 -DE/DX = 0.0 ! ! A119 A(61,60,63) 106.5361 -DE/DX = 0.0 ! ! A120 A(62,60,63) 108.7736 -DE/DX = 0.0 ! ! A121 A(2,64,65) 118.0219 -DE/DX = 0.0 ! ! A122 A(2,64,71) 123.1534 -DE/DX = 0.0 ! ! A123 A(65,64,71) 118.8238 -DE/DX = 0.0 ! ! A124 A(64,65,66) 119.4709 -DE/DX = 0.0 ! ! A125 A(64,65,72) 122.7548 -DE/DX = 0.0 ! ! A126 A(66,65,72) 117.7703 -DE/DX = 0.0 ! ! A127 A(65,66,67) 118.576 -DE/DX = 0.0 ! ! A128 A(65,66,68) 122.2054 -DE/DX = 0.0 ! ! A129 A(67,66,68) 119.2138 -DE/DX = 0.0 ! ! A130 A(66,68,69) 117.6945 -DE/DX = 0.0 ! ! A131 A(66,68,76) 121.1931 -DE/DX = 0.0 ! ! A132 A(69,68,76) 121.1068 -DE/DX = 0.0 ! ! A133 A(68,69,70) 119.1713 -DE/DX = 0.0 ! ! A134 A(68,69,71) 122.4568 -DE/DX = 0.0 ! ! A135 A(70,69,71) 118.3684 -DE/DX = 0.0 ! ! A136 A(64,71,69) 119.2868 -DE/DX = 0.0 ! ! A137 A(64,71,80) 123.2079 -DE/DX = 0.0 ! ! A138 A(69,71,80) 117.5053 -DE/DX = 0.0 ! ! A139 A(65,72,73) 111.4028 -DE/DX = 0.0 ! ! A140 A(65,72,74) 110.2959 -DE/DX = 0.0 ! ! A141 A(65,72,75) 110.8029 -DE/DX = 0.0 ! ! A142 A(73,72,74) 108.5521 -DE/DX = 0.0 ! ! A143 A(73,72,75) 106.5093 -DE/DX = 0.0 ! ! A144 A(74,72,75) 109.1669 -DE/DX = 0.0 ! ! A145 A(68,76,77) 111.2191 -DE/DX = 0.0 ! ! A146 A(68,76,78) 110.9239 -DE/DX = 0.0 ! ! A147 A(68,76,79) 111.2441 -DE/DX = 0.0 ! ! A148 A(77,76,78) 107.3813 -DE/DX = 0.0 ! ! A149 A(77,76,79) 108.4972 -DE/DX = 0.0 ! ! A150 A(78,76,79) 107.4065 -DE/DX = 0.0 ! ! A151 A(71,80,81) 111.2987 -DE/DX = 0.0 ! ! A152 A(71,80,82) 110.1126 -DE/DX = 0.0 ! ! A153 A(71,80,83) 111.281 -DE/DX = 0.0 ! ! A154 A(81,80,82) 108.6545 -DE/DX = 0.0 ! ! A155 A(81,80,83) 107.4003 -DE/DX = 0.0 ! ! A156 A(82,80,83) 107.973 -DE/DX = 0.0 ! ! A157 A(84,85,86) 111.1554 -DE/DX = 0.0 ! ! A158 A(84,85,87) 107.5436 -DE/DX = 0.0 ! ! A159 A(84,85,88) 108.4948 -DE/DX = 0.0 ! ! A160 A(86,85,87) 110.9878 -DE/DX = 0.0 ! ! A161 A(86,85,88) 111.1882 -DE/DX = 0.0 ! ! A162 A(87,85,88) 107.3071 -DE/DX = 0.0 ! ! A163 A(85,86,89) 121.3446 -DE/DX = 0.0 ! ! A164 A(85,86,90) 121.1794 -DE/DX = 0.0 ! ! A165 A(89,86,90) 117.472 -DE/DX = 0.0 ! ! A166 A(86,89,91) 122.8673 -DE/DX = 0.0 ! ! A167 A(86,89,92) 118.8504 -DE/DX = 0.0 ! ! A168 A(91,89,92) 118.2689 -DE/DX = 0.0 ! ! A169 A(86,90,93) 119.2804 -DE/DX = 0.0 ! ! A170 A(86,90,94) 122.1852 -DE/DX = 0.0 ! ! A171 A(93,90,94) 118.5332 -DE/DX = 0.0 ! ! A172 A(89,91,95) 119.1977 -DE/DX = 0.0 ! ! A173 A(89,91,96) 116.0121 -DE/DX = 0.0 ! ! A174 A(95,91,96) 124.7733 -DE/DX = 0.0 ! ! A175 A(90,94,95) 119.8783 -DE/DX = 0.0 ! ! A176 A(90,94,97) 117.3716 -DE/DX = 0.0 ! ! A177 A(95,94,97) 122.748 -DE/DX = 0.0 ! ! A178 A(91,95,94) 118.3849 -DE/DX = 0.0 ! ! A179 A(91,95,98) 127.9558 -DE/DX = 0.0 ! ! A180 A(94,95,98) 113.6225 -DE/DX = 0.0 ! ! A181 A(91,96,99) 111.8645 -DE/DX = 0.0 ! ! A182 A(91,96,100) 110.146 -DE/DX = 0.0 ! ! A183 A(91,96,101) 112.8059 -DE/DX = 0.0 ! ! A184 A(99,96,100) 107.906 -DE/DX = 0.0 ! ! A185 A(99,96,101) 106.2512 -DE/DX = 0.0 ! ! A186 A(100,96,101) 107.6214 -DE/DX = 0.0 ! ! A187 A(94,97,102) 111.6231 -DE/DX = 0.0 ! ! A188 A(94,97,103) 110.3279 -DE/DX = 0.0 ! ! A189 A(94,97,104) 111.0502 -DE/DX = 0.0 ! ! A190 A(102,97,103) 108.4085 -DE/DX = 0.0 ! ! A191 A(102,97,104) 106.5233 -DE/DX = 0.0 ! ! A192 A(103,97,104) 108.774 -DE/DX = 0.0 ! ! A193 A(95,98,105) 110.7724 -DE/DX = 0.0 ! ! A194 A(95,98,106) 105.3056 -DE/DX = 0.0 ! ! A195 A(105,98,106) 119.6102 -DE/DX = 0.0 ! ! A196 A(1,105,98) 125.3107 -DE/DX = 0.0 ! ! A197 A(1,105,107) 89.1846 -DE/DX = 0.0 ! ! A198 A(98,105,107) 112.0221 -DE/DX = 0.0 ! ! A199 A(98,106,108) 117.1813 -DE/DX = 0.0 ! ! A200 A(98,106,109) 124.0313 -DE/DX = 0.0 ! ! A201 A(108,106,109) 118.6785 -DE/DX = 0.0 ! ! A202 A(3,107,105) 87.372 -DE/DX = 0.0 ! ! A203 A(3,107,110) 109.4616 -DE/DX = 0.0 ! ! A204 A(3,107,111) 118.1449 -DE/DX = 0.0 ! ! A205 A(105,107,110) 115.3473 -DE/DX = 0.0 ! ! A206 A(105,107,111) 123.0641 -DE/DX = 0.0 ! ! A207 A(110,107,111) 103.107 -DE/DX = 0.0 ! ! A208 A(106,108,112) 119.7438 -DE/DX = 0.0 ! ! A209 A(106,108,113) 122.2325 -DE/DX = 0.0 ! ! A210 A(112,108,113) 118.0175 -DE/DX = 0.0 ! ! A211 A(106,109,114) 119.2682 -DE/DX = 0.0 ! ! A212 A(106,109,115) 123.3674 -DE/DX = 0.0 ! ! A213 A(114,109,115) 117.3617 -DE/DX = 0.0 ! ! A214 A(107,110,116) 116.2454 -DE/DX = 0.0 ! ! A215 A(107,110,117) 124.6801 -DE/DX = 0.0 ! ! A216 A(116,110,117) 119.0702 -DE/DX = 0.0 ! ! A217 A(107,111,118) 123.3415 -DE/DX = 0.0 ! ! A218 A(107,111,119) 118.1596 -DE/DX = 0.0 ! ! A219 A(118,111,119) 118.4988 -DE/DX = 0.0 ! ! A220 A(108,112,120) 118.5094 -DE/DX = 0.0 ! ! A221 A(108,112,121) 122.1262 -DE/DX = 0.0 ! ! A222 A(120,112,121) 119.3643 -DE/DX = 0.0 ! ! A223 A(108,113,122) 111.4675 -DE/DX = 0.0 ! ! A224 A(108,113,123) 110.745 -DE/DX = 0.0 ! ! A225 A(108,113,124) 111.3511 -DE/DX = 0.0 ! ! A226 A(122,113,123) 107.6259 -DE/DX = 0.0 ! ! A227 A(122,113,124) 106.5089 -DE/DX = 0.0 ! ! A228 A(123,113,124) 108.9691 -DE/DX = 0.0 ! ! A229 A(109,114,121) 122.5519 -DE/DX = 0.0 ! ! A230 A(109,114,125) 118.3997 -DE/DX = 0.0 ! ! A231 A(121,114,125) 119.0467 -DE/DX = 0.0 ! ! A232 A(109,115,126) 111.6322 -DE/DX = 0.0 ! ! A233 A(109,115,127) 110.2905 -DE/DX = 0.0 ! ! A234 A(109,115,128) 111.2862 -DE/DX = 0.0 ! ! A235 A(126,115,127) 108.4064 -DE/DX = 0.0 ! ! A236 A(126,115,128) 106.994 -DE/DX = 0.0 ! ! A237 A(127,115,128) 108.0843 -DE/DX = 0.0 ! ! A238 A(110,116,129) 119.3422 -DE/DX = 0.0 ! ! A239 A(110,116,130) 123.752 -DE/DX = 0.0 ! ! A240 A(129,116,130) 116.9048 -DE/DX = 0.0 ! ! A241 A(110,117,131) 118.8092 -DE/DX = 0.0 ! ! A242 A(110,117,132) 124.791 -DE/DX = 0.0 ! ! A243 A(131,117,132) 116.3818 -DE/DX = 0.0 ! ! A244 A(111,118,133) 119.2662 -DE/DX = 0.0 ! ! A245 A(111,118,134) 124.4395 -DE/DX = 0.0 ! ! A246 A(133,118,134) 116.2629 -DE/DX = 0.0 ! ! A247 A(111,119,135) 119.5612 -DE/DX = 0.0 ! ! A248 A(111,119,136) 123.7937 -DE/DX = 0.0 ! ! A249 A(135,119,136) 116.5872 -DE/DX = 0.0 ! ! A250 A(112,121,114) 117.6184 -DE/DX = 0.0 ! ! A251 A(112,121,137) 120.8739 -DE/DX = 0.0 ! ! A252 A(114,121,137) 121.5069 -DE/DX = 0.0 ! ! A253 A(116,129,138) 118.2955 -DE/DX = 0.0 ! ! A254 A(116,129,139) 122.3481 -DE/DX = 0.0 ! ! A255 A(138,129,139) 119.3241 -DE/DX = 0.0 ! ! A256 A(116,130,140) 111.5001 -DE/DX = 0.0 ! ! A257 A(116,130,141) 110.1179 -DE/DX = 0.0 ! ! A258 A(116,130,142) 111.513 -DE/DX = 0.0 ! ! A259 A(140,130,141) 108.9014 -DE/DX = 0.0 ! ! A260 A(140,130,142) 107.7287 -DE/DX = 0.0 ! ! A261 A(141,130,142) 106.9231 -DE/DX = 0.0 ! ! A262 A(117,131,139) 122.757 -DE/DX = 0.0 ! ! A263 A(117,131,143) 118.2261 -DE/DX = 0.0 ! ! A264 A(139,131,143) 119.0035 -DE/DX = 0.0 ! ! A265 A(117,132,144) 111.9159 -DE/DX = 0.0 ! ! A266 A(117,132,145) 109.98 -DE/DX = 0.0 ! ! A267 A(117,132,146) 112.345 -DE/DX = 0.0 ! ! A268 A(144,132,145) 107.8547 -DE/DX = 0.0 ! ! A269 A(144,132,146) 106.8472 -DE/DX = 0.0 ! ! A270 A(145,132,146) 107.6855 -DE/DX = 0.0 ! ! A271 A(118,133,147) 118.1965 -DE/DX = 0.0 ! ! A272 A(118,133,148) 122.752 -DE/DX = 0.0 ! ! A273 A(147,133,148) 119.0385 -DE/DX = 0.0 ! ! A274 A(118,134,149) 112.8636 -DE/DX = 0.0 ! ! A275 A(118,134,150) 110.2047 -DE/DX = 0.0 ! ! A276 A(118,134,151) 111.2675 -DE/DX = 0.0 ! ! A277 A(149,134,150) 107.4099 -DE/DX = 0.0 ! ! A278 A(149,134,151) 106.6634 -DE/DX = 0.0 ! ! A279 A(150,134,151) 108.2187 -DE/DX = 0.0 ! ! A280 A(119,135,148) 122.5189 -DE/DX = 0.0 ! ! A281 A(119,135,152) 118.2217 -DE/DX = 0.0 ! ! A282 A(148,135,152) 119.2342 -DE/DX = 0.0 ! ! A283 A(119,136,153) 112.0982 -DE/DX = 0.0 ! ! A284 A(119,136,154) 110.0628 -DE/DX = 0.0 ! ! A285 A(119,136,155) 110.2415 -DE/DX = 0.0 ! ! A286 A(153,136,154) 108.276 -DE/DX = 0.0 ! ! A287 A(153,136,155) 108.3151 -DE/DX = 0.0 ! ! A288 A(154,136,155) 107.718 -DE/DX = 0.0 ! ! A289 A(121,137,156) 111.0798 -DE/DX = 0.0 ! ! A290 A(121,137,157) 111.0347 -DE/DX = 0.0 ! ! A291 A(121,137,158) 111.2145 -DE/DX = 0.0 ! ! A292 A(156,137,157) 107.0873 -DE/DX = 0.0 ! ! A293 A(156,137,158) 108.2987 -DE/DX = 0.0 ! ! A294 A(157,137,158) 107.9623 -DE/DX = 0.0 ! ! A295 A(129,139,131) 117.6277 -DE/DX = 0.0 ! ! A296 A(129,139,159) 120.9832 -DE/DX = 0.0 ! ! A297 A(131,139,159) 121.3565 -DE/DX = 0.0 ! ! A298 A(133,148,135) 117.3579 -DE/DX = 0.0 ! ! A299 A(133,148,160) 121.4268 -DE/DX = 0.0 ! ! A300 A(135,148,160) 121.2005 -DE/DX = 0.0 ! ! A301 A(139,159,161) 110.4954 -DE/DX = 0.0 ! ! A302 A(139,159,162) 111.2321 -DE/DX = 0.0 ! ! A303 A(139,159,163) 111.3619 -DE/DX = 0.0 ! ! A304 A(161,159,162) 107.3663 -DE/DX = 0.0 ! ! A305 A(161,159,163) 107.5742 -DE/DX = 0.0 ! ! A306 A(162,159,163) 108.6519 -DE/DX = 0.0 ! ! A307 A(148,160,164) 110.742 -DE/DX = 0.0 ! ! A308 A(148,160,165) 111.1669 -DE/DX = 0.0 ! ! A309 A(148,160,166) 111.2235 -DE/DX = 0.0 ! ! A310 A(164,160,165) 107.3223 -DE/DX = 0.0 ! ! A311 A(164,160,166) 107.6328 -DE/DX = 0.0 ! ! A312 A(165,160,166) 108.5971 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -10.9613 -DE/DX = 0.0 ! ! D2 D(4,1,3,107) -132.1881 -DE/DX = 0.0 ! ! D3 D(24,1,3,2) -125.874 -DE/DX = 0.0 ! ! D4 D(24,1,3,107) 112.8991 -DE/DX = 0.0 ! ! D5 D(105,1,3,2) 95.9791 -DE/DX = 0.0 ! ! D6 D(105,1,3,107) -25.2477 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -161.477 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 22.0384 -DE/DX = 0.0 ! ! D9 D(24,1,4,5) -49.6521 -DE/DX = 0.0 ! ! D10 D(24,1,4,11) 133.8633 -DE/DX = 0.0 ! ! D11 D(105,1,4,5) 96.0964 -DE/DX = 0.0 ! ! D12 D(105,1,4,11) -80.3882 -DE/DX = 0.0 ! ! D13 D(3,1,24,25) -100.6679 -DE/DX = 0.0 ! ! D14 D(3,1,24,31) 75.346 -DE/DX = 0.0 ! ! D15 D(4,1,24,25) 118.6015 -DE/DX = 0.0 ! ! D16 D(4,1,24,31) -65.3846 -DE/DX = 0.0 ! ! D17 D(105,1,24,25) -5.9613 -DE/DX = 0.0 ! ! D18 D(105,1,24,31) 170.0526 -DE/DX = 0.0 ! ! D19 D(3,1,105,98) 143.9252 -DE/DX = 0.0 ! ! D20 D(3,1,105,107) 27.216 -DE/DX = 0.0 ! ! D21 D(4,1,105,98) -77.6622 -DE/DX = 0.0 ! ! D22 D(4,1,105,107) 165.6286 -DE/DX = 0.0 ! ! D23 D(24,1,105,98) 47.3789 -DE/DX = 0.0 ! ! D24 D(24,1,105,107) -69.3303 -DE/DX = 0.0 ! ! D25 D(44,2,3,1) -54.8519 -DE/DX = 0.0 ! ! D26 D(44,2,3,107) 40.8572 -DE/DX = 0.0 ! ! D27 D(64,2,3,1) 179.1641 -DE/DX = 0.0 ! ! D28 D(64,2,3,107) -85.1267 -DE/DX = 0.0 ! ! D29 D(3,2,44,45) -11.1166 -DE/DX = 0.0 ! ! D30 D(3,2,44,51) 165.4886 -DE/DX = 0.0 ! ! D31 D(64,2,44,45) 112.4989 -DE/DX = 0.0 ! ! D32 D(64,2,44,51) -70.8959 -DE/DX = 0.0 ! ! D33 D(3,2,64,65) -74.1868 -DE/DX = 0.0 ! ! D34 D(3,2,64,71) 106.1479 -DE/DX = 0.0 ! ! D35 D(44,2,64,65) 137.2353 -DE/DX = 0.0 ! ! D36 D(44,2,64,71) -42.43 -DE/DX = 0.0 ! ! D37 D(1,3,107,105) 24.9463 -DE/DX = 0.0 ! ! D38 D(1,3,107,110) 140.9421 -DE/DX = 0.0 ! ! D39 D(1,3,107,111) -101.5546 -DE/DX = 0.0 ! ! D40 D(2,3,107,105) -89.4502 -DE/DX = 0.0 ! ! D41 D(2,3,107,110) 26.5456 -DE/DX = 0.0 ! ! D42 D(2,3,107,111) 144.0489 -DE/DX = 0.0 ! ! D43 D(1,4,5,6) -176.5742 -DE/DX = 0.0 ! ! D44 D(1,4,5,12) 2.6144 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) -0.0128 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) 179.1759 -DE/DX = 0.0 ! ! D47 D(1,4,11,9) 176.5592 -DE/DX = 0.0 ! ! D48 D(1,4,11,20) -3.5226 -DE/DX = 0.0 ! ! D49 D(5,4,11,9) 0.0771 -DE/DX = 0.0 ! ! D50 D(5,4,11,20) 179.9953 -DE/DX = 0.0 ! ! D51 D(4,5,6,7) 179.2759 -DE/DX = 0.0 ! ! D52 D(4,5,6,8) 0.1452 -DE/DX = 0.0 ! ! D53 D(12,5,6,7) 0.0269 -DE/DX = 0.0 ! ! D54 D(12,5,6,8) -179.1038 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) 77.9644 -DE/DX = 0.0 ! ! D56 D(4,5,12,14) -161.6817 -DE/DX = 0.0 ! ! D57 D(4,5,12,15) -42.311 -DE/DX = 0.0 ! ! D58 D(6,5,12,13) -102.8333 -DE/DX = 0.0 ! ! D59 D(6,5,12,14) 17.5206 -DE/DX = 0.0 ! ! D60 D(6,5,12,15) 136.8913 -DE/DX = 0.0 ! ! D61 D(5,6,8,9) -0.3309 -DE/DX = 0.0 ! ! D62 D(5,6,8,16) 178.0305 -DE/DX = 0.0 ! ! D63 D(7,6,8,9) -179.4534 -DE/DX = 0.0 ! ! D64 D(7,6,8,16) -1.092 -DE/DX = 0.0 ! ! D65 D(6,8,9,10) -179.955 -DE/DX = 0.0 ! ! D66 D(6,8,9,11) 0.3965 -DE/DX = 0.0 ! ! D67 D(16,8,9,10) 1.6813 -DE/DX = 0.0 ! ! D68 D(16,8,9,11) -177.9672 -DE/DX = 0.0 ! ! D69 D(6,8,16,17) -96.1342 -DE/DX = 0.0 ! ! D70 D(6,8,16,18) 23.491 -DE/DX = 0.0 ! ! D71 D(6,8,16,19) 144.6187 -DE/DX = 0.0 ! ! D72 D(9,8,16,17) 82.1709 -DE/DX = 0.0 ! ! D73 D(9,8,16,18) -158.204 -DE/DX = 0.0 ! ! D74 D(9,8,16,19) -37.0762 -DE/DX = 0.0 ! ! D75 D(8,9,11,4) -0.2769 -DE/DX = 0.0 ! ! D76 D(8,9,11,20) 179.8019 -DE/DX = 0.0 ! ! D77 D(10,9,11,4) -179.9291 -DE/DX = 0.0 ! ! D78 D(10,9,11,20) 0.1497 -DE/DX = 0.0 ! ! D79 D(4,11,20,21) 51.2555 -DE/DX = 0.0 ! ! D80 D(4,11,20,22) 171.949 -DE/DX = 0.0 ! ! D81 D(4,11,20,23) -67.5175 -DE/DX = 0.0 ! ! D82 D(9,11,20,21) -128.8254 -DE/DX = 0.0 ! ! D83 D(9,11,20,22) -8.132 -DE/DX = 0.0 ! ! D84 D(9,11,20,23) 112.4016 -DE/DX = 0.0 ! ! D85 D(1,24,25,26) 176.0718 -DE/DX = 0.0 ! ! D86 D(1,24,25,32) -5.1214 -DE/DX = 0.0 ! ! D87 D(31,24,25,26) 0.1905 -DE/DX = 0.0 ! ! D88 D(31,24,25,32) 178.9973 -DE/DX = 0.0 ! ! D89 D(1,24,31,29) -176.7705 -DE/DX = 0.0 ! ! D90 D(1,24,31,40) 2.7921 -DE/DX = 0.0 ! ! D91 D(25,24,31,29) -0.5563 -DE/DX = 0.0 ! ! D92 D(25,24,31,40) 179.0063 -DE/DX = 0.0 ! ! D93 D(24,25,26,27) -179.6516 -DE/DX = 0.0 ! ! D94 D(24,25,26,28) 0.1983 -DE/DX = 0.0 ! ! D95 D(32,25,26,27) 1.4557 -DE/DX = 0.0 ! ! D96 D(32,25,26,28) -178.6944 -DE/DX = 0.0 ! ! D97 D(24,25,32,33) 18.0749 -DE/DX = 0.0 ! ! D98 D(24,25,32,34) 139.0117 -DE/DX = 0.0 ! ! D99 D(24,25,32,35) -101.9513 -DE/DX = 0.0 ! ! D100 D(26,25,32,33) -163.0933 -DE/DX = 0.0 ! ! D101 D(26,25,32,34) -42.1564 -DE/DX = 0.0 ! ! D102 D(26,25,32,35) 76.8806 -DE/DX = 0.0 ! ! D103 D(25,26,28,29) -0.2077 -DE/DX = 0.0 ! ! D104 D(25,26,28,36) -179.6589 -DE/DX = 0.0 ! ! D105 D(27,26,28,29) 179.6409 -DE/DX = 0.0 ! ! D106 D(27,26,28,36) 0.1896 -DE/DX = 0.0 ! ! D107 D(26,28,29,30) -179.5564 -DE/DX = 0.0 ! ! D108 D(26,28,29,31) -0.1805 -DE/DX = 0.0 ! ! D109 D(36,28,29,30) -0.1002 -DE/DX = 0.0 ! ! D110 D(36,28,29,31) 179.2756 -DE/DX = 0.0 ! ! D111 D(26,28,36,37) 118.6441 -DE/DX = 0.0 ! ! D112 D(26,28,36,38) -122.3823 -DE/DX = 0.0 ! ! D113 D(26,28,36,39) -1.7877 -DE/DX = 0.0 ! ! D114 D(29,28,36,37) -60.7916 -DE/DX = 0.0 ! ! D115 D(29,28,36,38) 58.182 -DE/DX = 0.0 ! ! D116 D(29,28,36,39) 178.7766 -DE/DX = 0.0 ! ! D117 D(28,29,31,24) 0.5596 -DE/DX = 0.0 ! ! D118 D(28,29,31,40) -179.0249 -DE/DX = 0.0 ! ! D119 D(30,29,31,24) 179.9407 -DE/DX = 0.0 ! ! D120 D(30,29,31,40) 0.3562 -DE/DX = 0.0 ! ! D121 D(24,31,40,41) 63.8439 -DE/DX = 0.0 ! ! D122 D(24,31,40,42) -175.6031 -DE/DX = 0.0 ! ! D123 D(24,31,40,43) -55.8086 -DE/DX = 0.0 ! ! D124 D(29,31,40,41) -116.5897 -DE/DX = 0.0 ! ! D125 D(29,31,40,42) 3.9632 -DE/DX = 0.0 ! ! D126 D(29,31,40,43) 123.7577 -DE/DX = 0.0 ! ! D127 D(2,44,45,46) 175.1739 -DE/DX = 0.0 ! ! D128 D(2,44,45,52) -7.7355 -DE/DX = 0.0 ! ! D129 D(51,44,45,46) -1.3081 -DE/DX = 0.0 ! ! D130 D(51,44,45,52) 175.7825 -DE/DX = 0.0 ! ! D131 D(2,44,51,49) -176.6124 -DE/DX = 0.0 ! ! D132 D(2,44,51,60) 3.8729 -DE/DX = 0.0 ! ! D133 D(45,44,51,49) 0.2691 -DE/DX = 0.0 ! ! D134 D(45,44,51,60) -179.2456 -DE/DX = 0.0 ! ! D135 D(44,45,46,47) 179.973 -DE/DX = 0.0 ! ! D136 D(44,45,46,48) 1.1026 -DE/DX = 0.0 ! ! D137 D(52,45,46,47) 2.6894 -DE/DX = 0.0 ! ! D138 D(52,45,46,48) -176.181 -DE/DX = 0.0 ! ! D139 D(44,45,52,53) 128.4167 -DE/DX = 0.0 ! ! D140 D(44,45,52,54) -112.6354 -DE/DX = 0.0 ! ! D141 D(44,45,52,55) 7.4569 -DE/DX = 0.0 ! ! D142 D(46,45,52,53) -54.4137 -DE/DX = 0.0 ! ! D143 D(46,45,52,54) 64.5342 -DE/DX = 0.0 ! ! D144 D(46,45,52,55) -175.3735 -DE/DX = 0.0 ! ! D145 D(45,46,48,49) 0.1821 -DE/DX = 0.0 ! ! D146 D(45,46,48,56) -179.0801 -DE/DX = 0.0 ! ! D147 D(47,46,48,49) -178.6807 -DE/DX = 0.0 ! ! D148 D(47,46,48,56) 2.0571 -DE/DX = 0.0 ! ! D149 D(46,48,49,50) 179.3144 -DE/DX = 0.0 ! ! D150 D(46,48,49,51) -1.2716 -DE/DX = 0.0 ! ! D151 D(56,48,49,50) -1.4187 -DE/DX = 0.0 ! ! D152 D(56,48,49,51) 177.9953 -DE/DX = 0.0 ! ! D153 D(46,48,56,57) 102.8391 -DE/DX = 0.0 ! ! D154 D(46,48,56,58) -137.9604 -DE/DX = 0.0 ! ! D155 D(46,48,56,59) -17.0391 -DE/DX = 0.0 ! ! D156 D(49,48,56,57) -76.3993 -DE/DX = 0.0 ! ! D157 D(49,48,56,58) 42.8012 -DE/DX = 0.0 ! ! D158 D(49,48,56,59) 163.7226 -DE/DX = 0.0 ! ! D159 D(48,49,51,44) 1.0502 -DE/DX = 0.0 ! ! D160 D(48,49,51,60) -179.4125 -DE/DX = 0.0 ! ! D161 D(50,49,51,44) -179.5317 -DE/DX = 0.0 ! ! D162 D(50,49,51,60) 0.0057 -DE/DX = 0.0 ! ! D163 D(44,51,60,61) 61.757 -DE/DX = 0.0 ! ! D164 D(44,51,60,62) -177.5402 -DE/DX = 0.0 ! ! D165 D(44,51,60,63) -56.8806 -DE/DX = 0.0 ! ! D166 D(49,51,60,61) -117.7644 -DE/DX = 0.0 ! ! D167 D(49,51,60,62) 2.9385 -DE/DX = 0.0 ! ! D168 D(49,51,60,63) 123.5981 -DE/DX = 0.0 ! ! D169 D(2,64,65,66) 177.6731 -DE/DX = 0.0 ! ! D170 D(2,64,65,72) -3.0729 -DE/DX = 0.0 ! ! D171 D(71,64,65,66) -2.6467 -DE/DX = 0.0 ! ! D172 D(71,64,65,72) 176.6073 -DE/DX = 0.0 ! ! D173 D(2,64,71,69) -178.4725 -DE/DX = 0.0 ! ! D174 D(2,64,71,80) 1.514 -DE/DX = 0.0 ! ! D175 D(65,64,71,69) 1.8648 -DE/DX = 0.0 ! ! D176 D(65,64,71,80) -178.1488 -DE/DX = 0.0 ! ! D177 D(64,65,66,67) -179.5675 -DE/DX = 0.0 ! ! D178 D(64,65,66,68) 1.2285 -DE/DX = 0.0 ! ! D179 D(72,65,66,67) 1.1415 -DE/DX = 0.0 ! ! D180 D(72,65,66,68) -178.0624 -DE/DX = 0.0 ! ! D181 D(64,65,72,73) 70.6579 -DE/DX = 0.0 ! ! D182 D(64,65,72,74) -168.7242 -DE/DX = 0.0 ! ! D183 D(64,65,72,75) -47.7285 -DE/DX = 0.0 ! ! D184 D(66,65,72,73) -110.0761 -DE/DX = 0.0 ! ! D185 D(66,65,72,74) 10.5418 -DE/DX = 0.0 ! ! D186 D(66,65,72,75) 131.5375 -DE/DX = 0.0 ! ! D187 D(65,66,68,69) 0.9938 -DE/DX = 0.0 ! ! D188 D(65,66,68,76) -178.1515 -DE/DX = 0.0 ! ! D189 D(67,66,68,69) -178.2053 -DE/DX = 0.0 ! ! D190 D(67,66,68,76) 2.6495 -DE/DX = 0.0 ! ! D191 D(66,68,69,70) 178.8655 -DE/DX = 0.0 ! ! D192 D(66,68,69,71) -1.8189 -DE/DX = 0.0 ! ! D193 D(76,68,69,70) -1.9884 -DE/DX = 0.0 ! ! D194 D(76,68,69,71) 177.3271 -DE/DX = 0.0 ! ! D195 D(66,68,76,77) -28.5011 -DE/DX = 0.0 ! ! D196 D(66,68,76,78) 90.9398 -DE/DX = 0.0 ! ! D197 D(66,68,76,79) -149.5711 -DE/DX = 0.0 ! ! D198 D(69,68,76,77) 152.3828 -DE/DX = 0.0 ! ! D199 D(69,68,76,78) -88.1763 -DE/DX = 0.0 ! ! D200 D(69,68,76,79) 31.3128 -DE/DX = 0.0 ! ! D201 D(68,69,71,64) 0.3884 -DE/DX = 0.0 ! ! D202 D(68,69,71,80) -179.5987 -DE/DX = 0.0 ! ! D203 D(70,69,71,64) 179.7093 -DE/DX = 0.0 ! ! D204 D(70,69,71,80) -0.2779 -DE/DX = 0.0 ! ! D205 D(64,71,80,81) 72.033 -DE/DX = 0.0 ! ! D206 D(64,71,80,82) -167.4117 -DE/DX = 0.0 ! ! D207 D(64,71,80,83) -47.7229 -DE/DX = 0.0 ! ! D208 D(69,71,80,81) -107.9803 -DE/DX = 0.0 ! ! D209 D(69,71,80,82) 12.5749 -DE/DX = 0.0 ! ! D210 D(69,71,80,83) 132.2637 -DE/DX = 0.0 ! ! D211 D(84,85,86,89) -23.4602 -DE/DX = 0.0 ! ! D212 D(84,85,86,90) 157.2868 -DE/DX = 0.0 ! ! D213 D(87,85,86,89) 96.1854 -DE/DX = 0.0 ! ! D214 D(87,85,86,90) -83.0675 -DE/DX = 0.0 ! ! D215 D(88,85,86,89) -144.4451 -DE/DX = 0.0 ! ! D216 D(88,85,86,90) 36.302 -DE/DX = 0.0 ! ! D217 D(85,86,89,91) -179.2447 -DE/DX = 0.0 ! ! D218 D(85,86,89,92) 2.1057 -DE/DX = 0.0 ! ! D219 D(90,86,89,91) 0.0349 -DE/DX = 0.0 ! ! D220 D(90,86,89,92) -178.6147 -DE/DX = 0.0 ! ! D221 D(85,86,90,93) -1.3391 -DE/DX = 0.0 ! ! D222 D(85,86,90,94) 178.254 -DE/DX = 0.0 ! ! D223 D(89,86,90,93) 179.3801 -DE/DX = 0.0 ! ! D224 D(89,86,90,94) -1.0268 -DE/DX = 0.0 ! ! D225 D(86,89,91,95) 0.9531 -DE/DX = 0.0 ! ! D226 D(86,89,91,96) -177.6214 -DE/DX = 0.0 ! ! D227 D(92,89,91,95) 179.6102 -DE/DX = 0.0 ! ! D228 D(92,89,91,96) 1.0358 -DE/DX = 0.0 ! ! D229 D(86,90,94,95) 1.0039 -DE/DX = 0.0 ! ! D230 D(86,90,94,97) -179.5153 -DE/DX = 0.0 ! ! D231 D(93,90,94,95) -179.4001 -DE/DX = 0.0 ! ! D232 D(93,90,94,97) 0.0808 -DE/DX = 0.0 ! ! D233 D(89,91,95,94) -0.9568 -DE/DX = 0.0 ! ! D234 D(89,91,95,98) 176.6853 -DE/DX = 0.0 ! ! D235 D(96,91,95,94) 177.4835 -DE/DX = 0.0 ! ! D236 D(96,91,95,98) -4.8744 -DE/DX = 0.0 ! ! D237 D(89,91,96,99) -103.1172 -DE/DX = 0.0 ! ! D238 D(89,91,96,100) 16.8887 -DE/DX = 0.0 ! ! D239 D(89,91,96,101) 137.1575 -DE/DX = 0.0 ! ! D240 D(95,91,96,99) 78.3978 -DE/DX = 0.0 ! ! D241 D(95,91,96,100) -161.5963 -DE/DX = 0.0 ! ! D242 D(95,91,96,101) -41.3275 -DE/DX = 0.0 ! ! D243 D(90,94,95,91) 0.0196 -DE/DX = 0.0 ! ! D244 D(90,94,95,98) -177.9513 -DE/DX = 0.0 ! ! D245 D(97,94,95,91) -179.4323 -DE/DX = 0.0 ! ! D246 D(97,94,95,98) 2.5968 -DE/DX = 0.0 ! ! D247 D(90,94,97,102) -113.6388 -DE/DX = 0.0 ! ! D248 D(90,94,97,103) 6.9655 -DE/DX = 0.0 ! ! D249 D(90,94,97,104) 127.6516 -DE/DX = 0.0 ! ! D250 D(95,94,97,102) 65.826 -DE/DX = 0.0 ! ! D251 D(95,94,97,103) -173.5697 -DE/DX = 0.0 ! ! D252 D(95,94,97,104) -52.8836 -DE/DX = 0.0 ! ! D253 D(91,95,98,105) -17.7793 -DE/DX = 0.0 ! ! D254 D(91,95,98,106) 112.8897 -DE/DX = 0.0 ! ! D255 D(94,95,98,105) 159.9566 -DE/DX = 0.0 ! ! D256 D(94,95,98,106) -69.3744 -DE/DX = 0.0 ! ! D257 D(95,98,105,1) 114.8231 -DE/DX = 0.0 ! ! D258 D(95,98,105,107) -139.6503 -DE/DX = 0.0 ! ! D259 D(106,98,105,1) -7.8805 -DE/DX = 0.0 ! ! D260 D(106,98,105,107) 97.646 -DE/DX = 0.0 ! ! D261 D(95,98,106,108) 136.5441 -DE/DX = 0.0 ! ! D262 D(95,98,106,109) -39.603 -DE/DX = 0.0 ! ! D263 D(105,98,106,108) -98.1134 -DE/DX = 0.0 ! ! D264 D(105,98,106,109) 85.7395 -DE/DX = 0.0 ! ! D265 D(1,105,107,3) -26.4072 -DE/DX = 0.0 ! ! D266 D(1,105,107,110) -136.7302 -DE/DX = 0.0 ! ! D267 D(1,105,107,111) 95.8392 -DE/DX = 0.0 ! ! D268 D(98,105,107,3) -154.5634 -DE/DX = 0.0 ! ! D269 D(98,105,107,110) 95.1137 -DE/DX = 0.0 ! ! D270 D(98,105,107,111) -32.3169 -DE/DX = 0.0 ! ! D271 D(98,106,108,112) -177.5651 -DE/DX = 0.0 ! ! D272 D(98,106,108,113) 3.3601 -DE/DX = 0.0 ! ! D273 D(109,106,108,112) -1.2043 -DE/DX = 0.0 ! ! D274 D(109,106,108,113) 179.7209 -DE/DX = 0.0 ! ! D275 D(98,106,109,114) 177.1704 -DE/DX = 0.0 ! ! D276 D(98,106,109,115) -3.4546 -DE/DX = 0.0 ! ! D277 D(108,106,109,114) 1.0772 -DE/DX = 0.0 ! ! D278 D(108,106,109,115) -179.5479 -DE/DX = 0.0 ! ! D279 D(3,107,110,116) 64.8076 -DE/DX = 0.0 ! ! D280 D(3,107,110,117) -115.9514 -DE/DX = 0.0 ! ! D281 D(105,107,110,116) 161.3294 -DE/DX = 0.0 ! ! D282 D(105,107,110,117) -19.4296 -DE/DX = 0.0 ! ! D283 D(111,107,110,116) -61.7724 -DE/DX = 0.0 ! ! D284 D(111,107,110,117) 117.4686 -DE/DX = 0.0 ! ! D285 D(3,107,111,118) 3.4368 -DE/DX = 0.0 ! ! D286 D(3,107,111,119) -176.4622 -DE/DX = 0.0 ! ! D287 D(105,107,111,118) -103.1943 -DE/DX = 0.0 ! ! D288 D(105,107,111,119) 76.9067 -DE/DX = 0.0 ! ! D289 D(110,107,111,118) 124.2685 -DE/DX = 0.0 ! ! D290 D(110,107,111,119) -55.6306 -DE/DX = 0.0 ! ! D291 D(106,108,112,120) -179.6677 -DE/DX = 0.0 ! ! D292 D(106,108,112,121) 0.3983 -DE/DX = 0.0 ! ! D293 D(113,108,112,120) -0.5542 -DE/DX = 0.0 ! ! D294 D(113,108,112,121) 179.5118 -DE/DX = 0.0 ! ! D295 D(106,108,113,122) 66.5124 -DE/DX = 0.0 ! ! D296 D(106,108,113,123) -173.6936 -DE/DX = 0.0 ! ! D297 D(106,108,113,124) -52.276 -DE/DX = 0.0 ! ! D298 D(112,108,113,122) -112.5776 -DE/DX = 0.0 ! ! D299 D(112,108,113,123) 7.2163 -DE/DX = 0.0 ! ! D300 D(112,108,113,124) 128.6339 -DE/DX = 0.0 ! ! D301 D(106,109,114,121) -0.1427 -DE/DX = 0.0 ! ! D302 D(106,109,114,125) 179.3841 -DE/DX = 0.0 ! ! D303 D(115,109,114,121) -179.555 -DE/DX = 0.0 ! ! D304 D(115,109,114,125) -0.0282 -DE/DX = 0.0 ! ! D305 D(106,109,115,126) 74.9907 -DE/DX = 0.0 ! ! D306 D(106,109,115,127) -164.427 -DE/DX = 0.0 ! ! D307 D(106,109,115,128) -44.4779 -DE/DX = 0.0 ! ! D308 D(114,109,115,126) -105.6232 -DE/DX = 0.0 ! ! D309 D(114,109,115,127) 14.9591 -DE/DX = 0.0 ! ! D310 D(114,109,115,128) 134.9082 -DE/DX = 0.0 ! ! D311 D(107,110,116,129) 178.9117 -DE/DX = 0.0 ! ! D312 D(107,110,116,130) -1.4657 -DE/DX = 0.0 ! ! D313 D(117,110,116,129) -0.3742 -DE/DX = 0.0 ! ! D314 D(117,110,116,130) 179.2484 -DE/DX = 0.0 ! ! D315 D(107,110,117,131) 179.3352 -DE/DX = 0.0 ! ! D316 D(107,110,117,132) -2.2635 -DE/DX = 0.0 ! ! D317 D(116,110,117,131) -1.4436 -DE/DX = 0.0 ! ! D318 D(116,110,117,132) 176.9577 -DE/DX = 0.0 ! ! D319 D(107,111,118,133) 178.5889 -DE/DX = 0.0 ! ! D320 D(107,111,118,134) -3.5285 -DE/DX = 0.0 ! ! D321 D(119,111,118,133) -1.5124 -DE/DX = 0.0 ! ! D322 D(119,111,118,134) 176.3702 -DE/DX = 0.0 ! ! D323 D(107,111,119,135) 179.5949 -DE/DX = 0.0 ! ! D324 D(107,111,119,136) -3.2713 -DE/DX = 0.0 ! ! D325 D(118,111,119,135) -0.3091 -DE/DX = 0.0 ! ! D326 D(118,111,119,136) 176.8247 -DE/DX = 0.0 ! ! D327 D(108,112,121,114) 0.5355 -DE/DX = 0.0 ! ! D328 D(108,112,121,137) -179.1429 -DE/DX = 0.0 ! ! D329 D(120,112,121,114) -179.3979 -DE/DX = 0.0 ! ! D330 D(120,112,121,137) 0.9236 -DE/DX = 0.0 ! ! D331 D(109,114,121,112) -0.6664 -DE/DX = 0.0 ! ! D332 D(109,114,121,137) 179.0099 -DE/DX = 0.0 ! ! D333 D(125,114,121,112) 179.8097 -DE/DX = 0.0 ! ! D334 D(125,114,121,137) -0.514 -DE/DX = 0.0 ! ! D335 D(110,116,129,138) 179.8918 -DE/DX = 0.0 ! ! D336 D(110,116,129,139) 1.978 -DE/DX = 0.0 ! ! D337 D(130,116,129,138) 0.2437 -DE/DX = 0.0 ! ! D338 D(130,116,129,139) -177.6701 -DE/DX = 0.0 ! ! D339 D(110,116,130,140) 68.562 -DE/DX = 0.0 ! ! D340 D(110,116,130,141) -170.4352 -DE/DX = 0.0 ! ! D341 D(110,116,130,142) -51.9062 -DE/DX = 0.0 ! ! D342 D(129,116,130,140) -111.8069 -DE/DX = 0.0 ! ! D343 D(129,116,130,141) 9.1959 -DE/DX = 0.0 ! ! D344 D(129,116,130,142) 127.7248 -DE/DX = 0.0 ! ! D345 D(110,117,131,139) 1.8166 -DE/DX = 0.0 ! ! D346 D(110,117,131,143) -179.5343 -DE/DX = 0.0 ! ! D347 D(132,117,131,139) -176.7179 -DE/DX = 0.0 ! ! D348 D(132,117,131,143) 1.9312 -DE/DX = 0.0 ! ! D349 D(110,117,132,144) 73.0548 -DE/DX = 0.0 ! ! D350 D(110,117,132,145) -167.0824 -DE/DX = 0.0 ! ! D351 D(110,117,132,146) -47.1526 -DE/DX = 0.0 ! ! D352 D(131,117,132,144) -108.5089 -DE/DX = 0.0 ! ! D353 D(131,117,132,145) 11.354 -DE/DX = 0.0 ! ! D354 D(131,117,132,146) 131.2837 -DE/DX = 0.0 ! ! D355 D(111,118,133,147) -179.3937 -DE/DX = 0.0 ! ! D356 D(111,118,133,148) 1.9302 -DE/DX = 0.0 ! ! D357 D(134,118,133,147) 2.5535 -DE/DX = 0.0 ! ! D358 D(134,118,133,148) -176.1226 -DE/DX = 0.0 ! ! D359 D(111,118,134,149) 57.3143 -DE/DX = 0.0 ! ! D360 D(111,118,134,150) 177.3933 -DE/DX = 0.0 ! ! D361 D(111,118,134,151) -62.558 -DE/DX = 0.0 ! ! D362 D(133,118,134,149) -124.7454 -DE/DX = 0.0 ! ! D363 D(133,118,134,150) -4.6665 -DE/DX = 0.0 ! ! D364 D(133,118,134,151) 115.3823 -DE/DX = 0.0 ! ! D365 D(111,119,135,148) 1.8776 -DE/DX = 0.0 ! ! D366 D(111,119,135,152) -179.9632 -DE/DX = 0.0 ! ! D367 D(136,119,135,148) -175.4589 -DE/DX = 0.0 ! ! D368 D(136,119,135,152) 2.7003 -DE/DX = 0.0 ! ! D369 D(111,119,136,153) 69.8997 -DE/DX = 0.0 ! ! D370 D(111,119,136,154) -169.5292 -DE/DX = 0.0 ! ! D371 D(111,119,136,155) -50.8443 -DE/DX = 0.0 ! ! D372 D(135,119,136,153) -112.8882 -DE/DX = 0.0 ! ! D373 D(135,119,136,154) 7.6829 -DE/DX = 0.0 ! ! D374 D(135,119,136,155) 126.3678 -DE/DX = 0.0 ! ! D375 D(112,121,137,156) -52.6812 -DE/DX = 0.0 ! ! D376 D(112,121,137,157) 66.3718 -DE/DX = 0.0 ! ! D377 D(112,121,137,158) -173.3831 -DE/DX = 0.0 ! ! D378 D(114,121,137,156) 127.653 -DE/DX = 0.0 ! ! D379 D(114,121,137,157) -113.2941 -DE/DX = 0.0 ! ! D380 D(114,121,137,158) 6.951 -DE/DX = 0.0 ! ! D381 D(116,129,139,131) -1.6472 -DE/DX = 0.0 ! ! D382 D(116,129,139,159) 176.3042 -DE/DX = 0.0 ! ! D383 D(138,129,139,131) -179.5402 -DE/DX = 0.0 ! ! D384 D(138,129,139,159) -1.5889 -DE/DX = 0.0 ! ! D385 D(117,131,139,129) -0.2911 -DE/DX = 0.0 ! ! D386 D(117,131,139,159) -178.2343 -DE/DX = 0.0 ! ! D387 D(143,131,139,129) -178.9302 -DE/DX = 0.0 ! ! D388 D(143,131,139,159) 3.1266 -DE/DX = 0.0 ! ! D389 D(118,133,148,135) -0.4275 -DE/DX = 0.0 ! ! D390 D(118,133,148,160) -179.0461 -DE/DX = 0.0 ! ! D391 D(147,133,148,135) -179.0929 -DE/DX = 0.0 ! ! D392 D(147,133,148,160) 2.2885 -DE/DX = 0.0 ! ! D393 D(119,135,148,133) -1.5085 -DE/DX = 0.0 ! ! D394 D(119,135,148,160) 177.1134 -DE/DX = 0.0 ! ! D395 D(152,135,148,133) -179.6498 -DE/DX = 0.0 ! ! D396 D(152,135,148,160) -1.0279 -DE/DX = 0.0 ! ! D397 D(129,139,159,161) -83.0713 -DE/DX = 0.0 ! ! D398 D(129,139,159,162) 36.0776 -DE/DX = 0.0 ! ! D399 D(129,139,159,163) 157.4352 -DE/DX = 0.0 ! ! D400 D(131,139,159,161) 94.8031 -DE/DX = 0.0 ! ! D401 D(131,139,159,162) -146.048 -DE/DX = 0.0 ! ! D402 D(131,139,159,163) -24.6904 -DE/DX = 0.0 ! ! D403 D(133,148,160,164) 96.1799 -DE/DX = 0.0 ! ! D404 D(133,148,160,165) -144.6072 -DE/DX = 0.0 ! ! D405 D(133,148,160,166) -23.4599 -DE/DX = 0.0 ! ! D406 D(135,148,160,164) -82.3857 -DE/DX = 0.0 ! ! D407 D(135,148,160,165) 36.8271 -DE/DX = 0.0 ! ! D408 D(135,148,160,166) 157.9744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 19 0.157 Angstoms. Leave Link 103 at Thu May 12 16:17:28 2016, MaxMem= 2147483648 cpu: 84.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.95D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.512332 0.138927 1.699291 2 15 0 3.397755 0.737756 1.252588 3 14 0 1.678395 -0.751660 1.113572 4 6 0 -1.194661 1.688192 2.482424 5 6 0 -2.513261 1.674408 3.012122 6 6 0 -3.043328 2.863997 3.533078 7 1 0 -4.060175 2.845639 3.926094 8 6 0 -2.329999 4.062409 3.550173 9 6 0 -1.033837 4.053220 3.028142 10 1 0 -0.448999 4.973341 3.027193 11 6 0 -0.455509 2.897259 2.494815 12 6 0 -3.408634 0.456514 3.040726 13 1 0 -3.129500 -0.226552 3.852291 14 1 0 -4.450359 0.761100 3.185672 15 1 0 -3.360351 -0.109696 2.106670 16 6 0 -2.949126 5.335158 4.079437 17 1 0 -3.363629 5.938364 3.257298 18 1 0 -3.767408 5.118028 4.777584 19 1 0 -2.203260 5.953737 4.595658 20 6 0 0.942979 2.983054 1.951469 21 1 0 0.990908 2.569204 0.941922 22 1 0 1.295030 4.019802 1.917572 23 1 0 1.640925 2.404589 2.571357 24 6 0 -0.870356 -1.176269 2.978335 25 6 0 -1.695609 -2.298312 2.755178 26 6 0 -1.823802 -3.263624 3.766503 27 1 0 -2.460382 -4.129460 3.579318 28 6 0 -1.166697 -3.152533 4.989497 29 6 0 -0.351148 -2.031943 5.193743 30 1 0 0.180733 -1.923977 6.139867 31 6 0 -0.181561 -1.045541 4.219184 32 6 0 -2.486332 -2.527675 1.491953 33 1 0 -2.129292 -1.925383 0.655869 34 1 0 -2.437374 -3.582229 1.195299 35 1 0 -3.543445 -2.275118 1.645122 36 6 0 -1.311684 -4.206634 6.062973 37 1 0 -0.340583 -4.667443 6.294992 38 1 0 -1.693177 -3.768890 6.996571 39 1 0 -2.000687 -5.000137 5.748571 40 6 0 0.739967 0.113744 4.533066 41 1 0 0.196469 1.066980 4.553527 42 1 0 1.217023 -0.034843 5.509053 43 1 0 1.536782 0.214160 3.780727 44 6 0 3.932606 2.413051 0.634747 45 6 0 3.318068 3.162123 -0.391335 46 6 0 3.777176 4.456851 -0.676774 47 1 0 3.288530 5.019142 -1.474432 48 6 0 4.845755 5.034173 0.006709 49 6 0 5.466083 4.272298 1.004590 50 1 0 6.312521 4.694255 1.548554 51 6 0 5.030907 2.986899 1.340449 52 6 0 2.213475 2.626717 -1.264296 53 1 0 1.357956 3.315690 -1.276703 54 1 0 2.566306 2.517247 -2.298716 55 1 0 1.854051 1.650176 -0.933657 56 6 0 5.313439 6.438476 -0.300697 57 1 0 4.963073 7.147036 0.465367 58 1 0 6.410340 6.496327 -0.318962 59 1 0 4.931613 6.779955 -1.271175 60 6 0 5.764958 2.254559 2.445082 61 1 0 6.237584 1.334866 2.074670 62 1 0 6.542834 2.896344 2.876919 63 1 0 5.073160 1.951090 3.243566 64 6 0 4.756040 -0.430692 0.749076 65 6 0 5.183719 -1.405814 1.693773 66 6 0 6.169666 -2.332088 1.329821 67 1 0 6.481354 -3.077400 2.062744 68 6 0 6.773743 -2.320181 0.070371 69 6 0 6.377858 -1.328319 -0.830248 70 1 0 6.847505 -1.285154 -1.813999 71 6 0 5.385330 -0.388429 -0.524819 72 6 0 4.628176 -1.482565 3.101099 73 1 0 3.588552 -1.837537 3.102893 74 1 0 5.231730 -2.166306 3.711930 75 1 0 4.619990 -0.490448 3.571814 76 6 0 7.805784 -3.356130 -0.312770 77 1 0 8.348125 -3.721730 0.568943 78 1 0 7.330344 -4.226810 -0.790969 79 1 0 8.534410 -2.947305 -1.025144 80 6 0 5.038432 0.629142 -1.585281 81 1 0 5.410112 1.625939 -1.317770 82 1 0 5.477667 0.337477 -2.545034 83 1 0 3.955808 0.708960 -1.719888 84 1 0 -5.162090 6.361636 -3.403595 85 6 0 -5.282911 5.474419 -4.038512 86 6 0 -4.718362 4.242886 -3.368140 87 1 0 -4.768851 5.675532 -4.991109 88 1 0 -6.350574 5.349748 -4.263397 89 6 0 -3.738649 4.339309 -2.380296 90 6 0 -5.148301 2.962932 -3.726648 91 6 0 -3.181314 3.216837 -1.748014 92 1 0 -3.402872 5.328737 -2.066757 93 1 0 -5.920867 2.853656 -4.488936 94 6 0 -4.614773 1.807865 -3.145755 95 6 0 -3.610808 1.917955 -2.135448 96 6 0 -2.170784 3.502217 -0.659794 97 6 0 -5.153568 0.474429 -3.624413 98 15 0 -2.983175 0.279115 -1.528430 99 1 0 -1.140886 3.335350 -1.003862 100 1 0 -2.252249 4.546705 -0.332778 101 1 0 -2.305908 2.867410 0.221842 102 1 0 -5.705596 -0.047112 -2.831398 103 1 0 -5.827630 0.619866 -4.477669 104 1 0 -4.336523 -0.195266 -3.929054 105 14 0 -0.939904 0.515742 -0.513974 106 6 0 -4.394451 -0.466165 -0.583756 107 15 0 0.501408 -1.212170 -1.052595 108 6 0 -4.663140 -1.848034 -0.798288 109 6 0 -5.258135 0.271657 0.267970 110 6 0 1.654144 -0.873516 -2.466698 111 6 0 -0.082282 -2.968021 -1.389260 112 6 0 -5.745830 -2.452255 -0.153102 113 6 0 -3.801520 -2.706387 -1.692296 114 6 0 -6.332532 -0.382923 0.888916 115 6 0 -5.078376 1.740822 0.560897 116 6 0 2.801213 -1.714613 -2.560234 117 6 0 1.457989 0.138233 -3.445516 118 6 0 0.046957 -4.028265 -0.450264 119 6 0 -0.682357 -3.246988 -2.651709 120 1 0 -5.929904 -3.513252 -0.327632 121 6 0 -6.593754 -1.740577 0.701856 122 1 0 -2.795520 -2.832473 -1.278363 123 1 0 -4.239298 -3.705130 -1.811332 124 1 0 -3.676330 -2.251501 -2.682818 125 1 0 -6.981079 0.195220 1.548404 126 1 0 -5.387001 2.363136 -0.288036 127 1 0 -5.672782 2.029629 1.436150 128 1 0 -4.031983 1.979007 0.767829 129 6 0 3.700972 -1.531226 -3.614174 130 6 0 3.122085 -2.811674 -1.569271 131 6 0 2.418053 0.296132 -4.456590 132 6 0 0.257720 1.056735 -3.508931 133 6 0 -0.445504 -5.300125 -0.779698 134 6 0 0.729016 -3.902867 0.890013 135 6 0 -1.119632 -4.546000 -2.936607 136 6 0 -0.941525 -2.199843 -3.708050 137 6 0 -7.745228 -2.426969 1.400154 138 1 0 4.573003 -2.182558 -3.668176 139 6 0 3.541482 -0.522835 -4.564858 140 1 0 2.403252 -3.637403 -1.636956 141 1 0 4.128658 -3.201792 -1.752177 142 1 0 3.106623 -2.439025 -0.537573 143 1 0 2.261973 1.080220 -5.198022 144 1 0 0.279450 1.813225 -2.716884 145 1 0 0.236431 1.579755 -4.473148 146 1 0 -0.686795 0.514739 -3.403897 147 1 0 -0.346257 -6.097621 -0.043044 148 6 0 -1.027828 -5.587192 -2.013599 149 1 0 0.292869 -3.121538 1.516799 150 1 0 0.654142 -4.847149 1.442993 151 1 0 1.791116 -3.656719 0.774249 152 1 0 -1.574882 -4.735101 -3.909064 153 1 0 -0.014099 -1.833444 -4.161355 154 1 0 -1.572024 -2.615523 -4.503068 155 1 0 -1.473485 -1.345132 -3.272660 156 1 0 -8.377652 -2.967593 0.681704 157 1 0 -7.380903 -3.165474 2.129810 158 1 0 -8.372900 -1.703669 1.935448 159 6 0 4.575427 -0.299922 -5.642503 160 6 0 -1.567640 -6.962393 -2.328938 161 1 0 5.403190 0.317905 -5.260755 162 1 0 5.006117 -1.250612 -5.983016 163 1 0 4.145314 0.220345 -6.507616 164 1 0 -2.651710 -7.007663 -2.143340 165 1 0 -1.405586 -7.219572 -3.383920 166 1 0 -1.091241 -7.728897 -1.704714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0304751 0.0219818 0.0205933 Leave Link 202 at Thu May 12 16:17:28 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.28324 -76.28101 -76.24153 -76.23805 -65.36411 Alpha occ. eigenvalues -- -65.35925 -9.91415 -9.91319 -9.91289 -9.91275 Alpha occ. eigenvalues -- -9.91235 -9.91220 -9.91205 -9.91112 -9.91096 Alpha occ. eigenvalues -- -9.90898 -9.90853 -9.90842 -9.90702 -9.90632 Alpha occ. eigenvalues -- -9.90619 -9.90580 -9.90338 -9.90258 -9.90183 Alpha occ. eigenvalues -- -9.90166 -9.90149 -9.90123 -9.90088 -9.90086 Alpha occ. eigenvalues -- -9.89897 -9.89866 -9.89845 -9.89773 -9.89765 Alpha occ. eigenvalues -- -9.89743 -9.89740 -9.89722 -9.89691 -9.89680 Alpha occ. eigenvalues -- -9.89661 -9.89613 -9.89397 -9.89131 -9.89104 Alpha occ. eigenvalues -- -9.89101 -9.89087 -9.89082 -9.89015 -9.89000 Alpha occ. eigenvalues -- -9.88981 -9.88951 -9.88930 -9.88894 -9.88541 Alpha occ. eigenvalues -- -9.88503 -9.88459 -9.88437 -9.88274 -9.88209 Alpha occ. eigenvalues -- -9.88206 -9.88198 -9.88178 -9.88157 -9.88152 Alpha occ. eigenvalues -- -9.88149 -9.88115 -9.88112 -9.88027 -9.88008 Alpha occ. eigenvalues -- -9.88007 -9.88003 -9.87903 -9.87844 -9.87823 Alpha occ. eigenvalues -- -9.87811 -9.87658 -9.87117 -6.35450 -6.35265 Alpha occ. eigenvalues -- -6.31541 -6.31156 -5.06930 -5.06675 -4.57840 Alpha occ. eigenvalues -- -4.57699 -4.57660 -4.57626 -4.57521 -4.57416 Alpha occ. eigenvalues -- -4.53990 -4.53902 -4.53619 -4.53489 -4.53454 Alpha occ. eigenvalues -- -4.53100 -3.48596 -3.48528 -3.48327 -3.48256 Alpha occ. eigenvalues -- -3.48253 -3.47990 -0.78707 -0.78639 -0.78233 Alpha occ. eigenvalues -- -0.78149 -0.77809 -0.77517 -0.77293 -0.77066 Alpha occ. eigenvalues -- -0.71700 -0.71594 -0.71062 -0.70936 -0.70758 Alpha occ. eigenvalues -- -0.70727 -0.70635 -0.70570 -0.70513 -0.70461 Alpha occ. eigenvalues -- -0.70135 -0.69987 -0.69897 -0.69763 -0.69659 Alpha occ. eigenvalues -- -0.69431 -0.64035 -0.63556 -0.63181 -0.63037 Alpha occ. eigenvalues -- -0.62959 -0.62897 -0.62749 -0.62507 -0.62371 Alpha occ. eigenvalues -- -0.62246 -0.62200 -0.61852 -0.61411 -0.61377 Alpha occ. eigenvalues -- -0.60931 -0.60822 -0.60659 -0.60620 -0.60507 Alpha occ. eigenvalues -- -0.60330 -0.60249 -0.60058 -0.59986 -0.59672 Alpha occ. eigenvalues -- -0.57160 -0.55143 -0.54163 -0.53812 -0.51492 Alpha occ. eigenvalues -- -0.51458 -0.51371 -0.51273 -0.50985 -0.50889 Alpha occ. eigenvalues -- -0.50714 -0.50537 -0.50494 -0.50293 -0.50216 Alpha occ. eigenvalues -- -0.50160 -0.49960 -0.48927 -0.48310 -0.47990 Alpha occ. eigenvalues -- -0.44693 -0.43905 -0.43579 -0.43485 -0.43057 Alpha occ. eigenvalues -- -0.42840 -0.42706 -0.42613 -0.42477 -0.42285 Alpha occ. eigenvalues -- -0.42226 -0.42027 -0.41681 -0.41089 -0.40901 Alpha occ. eigenvalues -- -0.40298 -0.39161 -0.38871 -0.38695 -0.38510 Alpha occ. eigenvalues -- -0.38350 -0.38180 -0.37965 -0.37959 -0.37853 Alpha occ. eigenvalues -- -0.37663 -0.37552 -0.37393 -0.37332 -0.37135 Alpha occ. eigenvalues -- -0.37032 -0.36985 -0.36974 -0.36847 -0.36826 Alpha occ. eigenvalues -- -0.36701 -0.36579 -0.36423 -0.36336 -0.36188 Alpha occ. eigenvalues -- -0.36154 -0.36143 -0.35956 -0.35913 -0.35807 Alpha occ. eigenvalues -- -0.35641 -0.35577 -0.35501 -0.35371 -0.35250 Alpha occ. eigenvalues -- -0.35175 -0.35076 -0.35003 -0.34918 -0.34870 Alpha occ. eigenvalues -- -0.34741 -0.34704 -0.34652 -0.34589 -0.34547 Alpha occ. eigenvalues -- -0.34513 -0.34487 -0.34443 -0.34400 -0.34356 Alpha occ. eigenvalues -- -0.34267 -0.34206 -0.34129 -0.34110 -0.34005 Alpha occ. eigenvalues -- -0.33843 -0.33792 -0.33741 -0.33613 -0.33231 Alpha occ. eigenvalues -- -0.33078 -0.32525 -0.32407 -0.31965 -0.31800 Alpha occ. eigenvalues -- -0.31653 -0.31548 -0.31482 -0.31393 -0.31293 Alpha occ. eigenvalues -- -0.31077 -0.30840 -0.30641 -0.30416 -0.30108 Alpha occ. eigenvalues -- -0.29835 -0.29742 -0.29577 -0.29374 -0.29340 Alpha occ. eigenvalues -- -0.29214 -0.29076 -0.28929 -0.28757 -0.28699 Alpha occ. eigenvalues -- -0.28583 -0.28502 -0.28357 -0.28174 -0.28068 Alpha occ. eigenvalues -- -0.28008 -0.27868 -0.27672 -0.27502 -0.26893 Alpha occ. eigenvalues -- -0.26422 -0.26313 -0.24897 -0.24041 -0.21643 Alpha occ. eigenvalues -- -0.21495 -0.21129 -0.21063 -0.20898 -0.20876 Alpha occ. eigenvalues -- -0.20697 -0.20643 -0.20517 -0.20432 -0.19994 Alpha occ. eigenvalues -- -0.19874 -0.19831 -0.19727 -0.19581 -0.19218 Alpha occ. eigenvalues -- -0.17233 -0.15649 -0.15219 -0.14180 Alpha virt. eigenvalues -- -0.05704 -0.05536 -0.05123 -0.04431 -0.04244 Alpha virt. eigenvalues -- -0.03984 -0.03782 -0.03480 -0.03214 -0.03132 Alpha virt. eigenvalues -- -0.02864 -0.02498 -0.02440 -0.02326 -0.02211 Alpha virt. eigenvalues -- -0.01930 -0.01683 -0.01494 -0.00941 -0.00078 Alpha virt. eigenvalues -- 0.00830 0.00986 0.02157 0.02325 0.02783 Alpha virt. eigenvalues -- 0.02926 0.03280 0.03528 0.03862 0.03998 Alpha virt. eigenvalues -- 0.04154 0.04241 0.04487 0.04650 0.04843 Alpha virt. eigenvalues -- 0.05202 0.05353 0.05502 0.05668 0.05823 Alpha virt. eigenvalues -- 0.05865 0.06091 0.06221 0.06464 0.06547 Alpha virt. eigenvalues -- 0.06790 0.06936 0.07000 0.07236 0.07239 Alpha virt. eigenvalues -- 0.07406 0.07450 0.07576 0.07873 0.07999 Alpha virt. eigenvalues -- 0.08039 0.08090 0.08253 0.08373 0.08538 Alpha virt. eigenvalues -- 0.08688 0.08861 0.08937 0.09022 0.09283 Alpha virt. eigenvalues -- 0.09400 0.09649 0.09831 0.10043 0.10104 Alpha virt. eigenvalues -- 0.10298 0.10379 0.10574 0.10657 0.10819 Alpha virt. eigenvalues -- 0.10961 0.11086 0.11249 0.11348 0.11494 Alpha virt. eigenvalues -- 0.11562 0.11597 0.11732 0.11836 0.12195 Alpha virt. eigenvalues -- 0.12287 0.12353 0.12572 0.12691 0.12796 Alpha virt. eigenvalues -- 0.13092 0.13151 0.13227 0.13288 0.13442 Alpha virt. eigenvalues -- 0.13535 0.13678 0.13778 0.13902 0.14091 Alpha virt. eigenvalues -- 0.14219 0.14284 0.14355 0.14661 0.14743 Alpha virt. eigenvalues -- 0.14920 0.15081 0.15284 0.15452 0.15659 Alpha virt. eigenvalues -- 0.15779 0.15848 0.16035 0.16251 0.16500 Alpha virt. eigenvalues -- 0.16785 0.16855 0.17024 0.17199 0.17671 Alpha virt. eigenvalues -- 0.17707 0.18072 0.18196 0.18319 0.18395 Alpha virt. eigenvalues -- 0.18525 0.18657 0.18695 0.18914 0.19123 Alpha virt. eigenvalues -- 0.19214 0.19305 0.19590 0.19861 0.19927 Alpha virt. eigenvalues -- 0.20058 0.20311 0.20409 0.20559 0.20770 Alpha virt. eigenvalues -- 0.20978 0.21244 0.21296 0.21460 0.21564 Alpha virt. eigenvalues -- 0.21728 0.22048 0.22193 0.22352 0.22472 Alpha virt. eigenvalues -- 0.22992 0.23170 0.23231 0.23323 0.23635 Alpha virt. eigenvalues -- 0.23860 0.24142 0.24236 0.24382 0.24581 Alpha virt. eigenvalues -- 0.24710 0.24956 0.25030 0.25221 0.25450 Alpha virt. eigenvalues -- 0.25553 0.25747 0.25891 0.26115 0.26178 Alpha virt. eigenvalues -- 0.26241 0.26355 0.26479 0.26652 0.26783 Alpha virt. eigenvalues -- 0.26813 0.27028 0.27160 0.27282 0.27347 Alpha virt. eigenvalues -- 0.27618 0.27696 0.27840 0.27962 0.27988 Alpha virt. eigenvalues -- 0.28061 0.28336 0.28428 0.28543 0.28586 Alpha virt. eigenvalues -- 0.28847 0.28983 0.29097 0.29209 0.29271 Alpha virt. eigenvalues -- 0.29318 0.29467 0.29521 0.29739 0.29804 Alpha virt. eigenvalues -- 0.29937 0.30009 0.30028 0.30274 0.30340 Alpha virt. eigenvalues -- 0.30408 0.30535 0.30640 0.30668 0.30737 Alpha virt. eigenvalues -- 0.30942 0.31064 0.31094 0.31254 0.31309 Alpha virt. eigenvalues -- 0.31462 0.31646 0.31755 0.31846 0.32051 Alpha virt. eigenvalues -- 0.32125 0.32171 0.32321 0.32476 0.32653 Alpha virt. eigenvalues -- 0.32829 0.32977 0.33095 0.33298 0.33364 Alpha virt. eigenvalues -- 0.33578 0.33805 0.33936 0.34117 0.34242 Alpha virt. eigenvalues -- 0.34441 0.34871 0.34911 0.35214 0.35324 Alpha virt. eigenvalues -- 0.35375 0.35572 0.35785 0.35902 0.36281 Alpha virt. eigenvalues -- 0.36369 0.36695 0.36757 0.36915 0.37027 Alpha virt. eigenvalues -- 0.37315 0.37558 0.37743 0.37906 0.38142 Alpha virt. eigenvalues -- 0.38281 0.38373 0.38699 0.38881 0.38993 Alpha virt. eigenvalues -- 0.39228 0.39303 0.39484 0.39589 0.39710 Alpha virt. eigenvalues -- 0.39928 0.40168 0.40230 0.40353 0.40412 Alpha virt. eigenvalues -- 0.40622 0.40655 0.40712 0.40871 0.40987 Alpha virt. eigenvalues -- 0.41126 0.41229 0.41259 0.41466 0.41625 Alpha virt. eigenvalues -- 0.41921 0.42015 0.42107 0.42170 0.42294 Alpha virt. eigenvalues -- 0.42469 0.42669 0.42769 0.42926 0.42971 Alpha virt. eigenvalues -- 0.43401 0.43453 0.43504 0.43758 0.43828 Alpha virt. eigenvalues -- 0.43858 0.44017 0.44201 0.44504 0.44562 Alpha virt. eigenvalues -- 0.44760 0.44858 0.45171 0.45238 0.45307 Alpha virt. eigenvalues -- 0.45544 0.45667 0.45783 0.45830 0.46201 Alpha virt. eigenvalues -- 0.46329 0.46641 0.46713 0.46927 0.46995 Alpha virt. eigenvalues -- 0.47046 0.47124 0.47246 0.47622 0.47746 Alpha virt. eigenvalues -- 0.47897 0.48199 0.48250 0.48388 0.48654 Alpha virt. eigenvalues -- 0.48728 0.48847 0.49015 0.49201 0.49242 Alpha virt. eigenvalues -- 0.49287 0.49488 0.49624 0.49763 0.49994 Alpha virt. eigenvalues -- 0.50057 0.50091 0.50369 0.50425 0.50551 Alpha virt. eigenvalues -- 0.50604 0.50612 0.50797 0.50974 0.51050 Alpha virt. eigenvalues -- 0.51202 0.51265 0.51371 0.51433 0.51466 Alpha virt. eigenvalues -- 0.51572 0.51705 0.51913 0.52010 0.52138 Alpha virt. eigenvalues -- 0.52243 0.52286 0.52430 0.52574 0.52643 Alpha virt. eigenvalues -- 0.52725 0.52783 0.52859 0.53011 0.53146 Alpha virt. eigenvalues -- 0.53282 0.53423 0.53479 0.53604 0.53671 Alpha virt. eigenvalues -- 0.53764 0.53923 0.54266 0.54361 0.54440 Alpha virt. eigenvalues -- 0.54529 0.54724 0.54796 0.54843 0.54948 Alpha virt. eigenvalues -- 0.54986 0.55212 0.55235 0.55305 0.55549 Alpha virt. eigenvalues -- 0.55655 0.55807 0.55970 0.56004 0.56035 Alpha virt. eigenvalues -- 0.56071 0.56222 0.56287 0.56495 0.56576 Alpha virt. eigenvalues -- 0.56675 0.56893 0.56981 0.57086 0.57144 Alpha virt. eigenvalues -- 0.57193 0.57339 0.57421 0.57565 0.57681 Alpha virt. eigenvalues -- 0.57758 0.57801 0.58075 0.58107 0.58335 Alpha virt. eigenvalues -- 0.58462 0.58579 0.58773 0.58995 0.59150 Alpha virt. eigenvalues -- 0.59253 0.59360 0.59465 0.59536 0.59619 Alpha virt. eigenvalues -- 0.59799 0.59894 0.60122 0.60232 0.60363 Alpha virt. eigenvalues -- 0.60481 0.60634 0.60705 0.60909 0.61045 Alpha virt. eigenvalues -- 0.61184 0.61324 0.61468 0.61627 0.61753 Alpha virt. eigenvalues -- 0.61849 0.61966 0.62066 0.62241 0.62292 Alpha virt. eigenvalues -- 0.62401 0.62550 0.62684 0.62884 0.63023 Alpha virt. eigenvalues -- 0.63249 0.63311 0.63349 0.63440 0.63603 Alpha virt. eigenvalues -- 0.63951 0.63977 0.64010 0.64362 0.64460 Alpha virt. eigenvalues -- 0.64500 0.64581 0.64727 0.64883 0.65063 Alpha virt. eigenvalues -- 0.65374 0.65422 0.65654 0.65815 0.66049 Alpha virt. eigenvalues -- 0.66076 0.66179 0.66443 0.66535 0.66936 Alpha virt. eigenvalues -- 0.67009 0.67180 0.67318 0.67348 0.67648 Alpha virt. eigenvalues -- 0.67837 0.68044 0.68211 0.68297 0.68660 Alpha virt. eigenvalues -- 0.68835 0.68962 0.69161 0.69205 0.69299 Alpha virt. eigenvalues -- 0.69482 0.69557 0.69680 0.69951 0.70155 Alpha virt. eigenvalues -- 0.70239 0.70303 0.70416 0.70599 0.70759 Alpha virt. eigenvalues -- 0.70912 0.71139 0.71430 0.71499 0.71613 Alpha virt. eigenvalues -- 0.71746 0.72128 0.72265 0.72371 0.72482 Alpha virt. eigenvalues -- 0.72749 0.72755 0.73057 0.73251 0.73329 Alpha virt. eigenvalues -- 0.73571 0.73657 0.73868 0.73943 0.74042 Alpha virt. eigenvalues -- 0.74386 0.74584 0.74630 0.74727 0.74825 Alpha virt. eigenvalues -- 0.74928 0.75117 0.75464 0.75524 0.75629 Alpha virt. eigenvalues -- 0.75906 0.75985 0.76100 0.76275 0.76353 Alpha virt. eigenvalues -- 0.76521 0.76711 0.76855 0.77111 0.77182 Alpha virt. eigenvalues -- 0.77376 0.77460 0.77564 0.77859 0.77987 Alpha virt. eigenvalues -- 0.78095 0.78519 0.78688 0.78766 0.78889 Alpha virt. eigenvalues -- 0.78971 0.79068 0.79178 0.79411 0.79567 Alpha virt. eigenvalues -- 0.79657 0.79848 0.80137 0.80287 0.80410 Alpha virt. eigenvalues -- 0.80537 0.80908 0.80948 0.81163 0.81232 Alpha virt. eigenvalues -- 0.81395 0.81656 0.81725 0.81887 0.82133 Alpha virt. eigenvalues -- 0.82345 0.82517 0.82551 0.82695 0.82850 Alpha virt. eigenvalues -- 0.83036 0.83120 0.83181 0.83377 0.83569 Alpha virt. eigenvalues -- 0.83759 0.84133 0.84311 0.84407 0.84480 Alpha virt. eigenvalues -- 0.84682 0.84869 0.85014 0.85349 0.85480 Alpha virt. eigenvalues -- 0.85538 0.85617 0.85919 0.86139 0.86256 Alpha virt. eigenvalues -- 0.86450 0.86744 0.86928 0.86987 0.87335 Alpha virt. eigenvalues -- 0.87424 0.87679 0.87879 0.88004 0.88098 Alpha virt. eigenvalues -- 0.88375 0.88536 0.88585 0.88959 0.89255 Alpha virt. eigenvalues -- 0.89397 0.89592 0.89795 0.89953 0.90284 Alpha virt. eigenvalues -- 0.90364 0.90422 0.90575 0.90743 0.90959 Alpha virt. eigenvalues -- 0.91012 0.91320 0.91756 0.91863 0.92112 Alpha virt. eigenvalues -- 0.92372 0.92544 0.92705 0.92780 0.92921 Alpha virt. eigenvalues -- 0.93221 0.93452 0.93718 0.93851 0.94192 Alpha virt. eigenvalues -- 0.94271 0.94482 0.94550 0.94725 0.94986 Alpha virt. eigenvalues -- 0.95268 0.95437 0.95493 0.95614 0.95720 Alpha virt. eigenvalues -- 0.96089 0.96174 0.96281 0.96309 0.96427 Alpha virt. eigenvalues -- 0.96732 0.96906 0.96945 0.97338 0.97524 Alpha virt. eigenvalues -- 0.97580 0.97643 0.97736 0.97925 0.98159 Alpha virt. eigenvalues -- 0.98347 0.98418 0.98441 0.98675 0.98836 Alpha virt. eigenvalues -- 0.99059 0.99141 0.99343 0.99554 0.99662 Alpha virt. eigenvalues -- 0.99996 1.00255 1.00313 1.00458 1.00658 Alpha virt. eigenvalues -- 1.00827 1.00992 1.01309 1.01586 1.01600 Alpha virt. eigenvalues -- 1.01790 1.01905 1.02048 1.02105 1.02265 Alpha virt. eigenvalues -- 1.02737 1.02844 1.02999 1.03146 1.03286 Alpha virt. eigenvalues -- 1.03382 1.03634 1.03989 1.04273 1.04432 Alpha virt. eigenvalues -- 1.04723 1.04859 1.05258 1.05401 1.05570 Alpha virt. eigenvalues -- 1.05609 1.06185 1.06242 1.06430 1.06453 Alpha virt. eigenvalues -- 1.06654 1.07058 1.07159 1.07580 1.07754 Alpha virt. eigenvalues -- 1.08055 1.08151 1.08294 1.08535 1.08715 Alpha virt. eigenvalues -- 1.09217 1.09289 1.09481 1.09600 1.09877 Alpha virt. eigenvalues -- 1.10058 1.10436 1.10700 1.10831 1.10944 Alpha virt. eigenvalues -- 1.11190 1.11251 1.11635 1.11737 1.11941 Alpha virt. eigenvalues -- 1.12086 1.12236 1.12575 1.12617 1.12832 Alpha virt. eigenvalues -- 1.12967 1.13242 1.13749 1.13920 1.14225 Alpha virt. eigenvalues -- 1.14468 1.14574 1.14695 1.14986 1.15052 Alpha virt. eigenvalues -- 1.15254 1.15332 1.15696 1.15789 1.15907 Alpha virt. eigenvalues -- 1.16066 1.16201 1.16396 1.16518 1.16835 Alpha virt. eigenvalues -- 1.16907 1.17037 1.17140 1.17305 1.17479 Alpha virt. eigenvalues -- 1.17628 1.17714 1.17798 1.18044 1.18061 Alpha virt. eigenvalues -- 1.18273 1.18428 1.18671 1.18932 1.19054 Alpha virt. eigenvalues -- 1.19155 1.19311 1.19450 1.19685 1.19754 Alpha virt. eigenvalues -- 1.19849 1.19909 1.20198 1.20352 1.20450 Alpha virt. eigenvalues -- 1.20587 1.20634 1.20874 1.21178 1.21348 Alpha virt. eigenvalues -- 1.21609 1.21693 1.21805 1.21974 1.22216 Alpha virt. eigenvalues -- 1.22285 1.22448 1.22625 1.22797 1.22916 Alpha virt. eigenvalues -- 1.23293 1.23376 1.23715 1.23893 1.23969 Alpha virt. eigenvalues -- 1.24134 1.24359 1.24604 1.24662 1.24864 Alpha virt. eigenvalues -- 1.24971 1.25303 1.25787 1.26059 1.26101 Alpha virt. eigenvalues -- 1.26273 1.26561 1.26690 1.26868 1.27059 Alpha virt. eigenvalues -- 1.27367 1.27524 1.27703 1.27726 1.28129 Alpha virt. eigenvalues -- 1.28398 1.28590 1.28644 1.28989 1.29233 Alpha virt. eigenvalues -- 1.29341 1.29606 1.29731 1.29925 1.30058 Alpha virt. eigenvalues -- 1.30229 1.30415 1.30632 1.30715 1.30809 Alpha virt. eigenvalues -- 1.30956 1.31056 1.31524 1.31669 1.31852 Alpha virt. eigenvalues -- 1.32214 1.32404 1.32511 1.32715 1.32889 Alpha virt. eigenvalues -- 1.33070 1.33111 1.33163 1.33590 1.33882 Alpha virt. eigenvalues -- 1.34068 1.34223 1.34381 1.34684 1.34806 Alpha virt. eigenvalues -- 1.34889 1.35122 1.35396 1.35477 1.35776 Alpha virt. eigenvalues -- 1.35948 1.36131 1.36338 1.36539 1.36787 Alpha virt. eigenvalues -- 1.37088 1.37426 1.37559 1.37679 1.37758 Alpha virt. eigenvalues -- 1.37841 1.38242 1.38372 1.38578 1.38685 Alpha virt. eigenvalues -- 1.38875 1.39284 1.39388 1.39567 1.39720 Alpha virt. eigenvalues -- 1.40004 1.40257 1.40390 1.40498 1.40629 Alpha virt. eigenvalues -- 1.40939 1.41231 1.41544 1.41728 1.41763 Alpha virt. eigenvalues -- 1.42081 1.42198 1.42485 1.42619 1.42797 Alpha virt. eigenvalues -- 1.43124 1.43295 1.43547 1.43816 1.44120 Alpha virt. eigenvalues -- 1.44331 1.44458 1.44775 1.44858 1.44973 Alpha virt. eigenvalues -- 1.45153 1.45466 1.46176 1.46333 1.46652 Alpha virt. eigenvalues -- 1.46976 1.47078 1.47476 1.47707 1.47716 Alpha virt. eigenvalues -- 1.48263 1.48564 1.49125 1.49313 1.49472 Alpha virt. eigenvalues -- 1.49697 1.50000 1.50048 1.50344 1.51084 Alpha virt. eigenvalues -- 1.51542 1.51864 1.52202 1.52541 1.53008 Alpha virt. eigenvalues -- 1.53460 1.53626 1.53979 1.54243 1.54758 Alpha virt. eigenvalues -- 1.55358 1.55449 1.55607 1.55984 1.56305 Alpha virt. eigenvalues -- 1.56538 1.57431 1.57768 1.58189 1.58497 Alpha virt. eigenvalues -- 1.58585 1.58782 1.59028 1.59555 1.60213 Alpha virt. eigenvalues -- 1.60373 1.60542 1.60582 1.60867 1.60909 Alpha virt. eigenvalues -- 1.61298 1.61557 1.61669 1.61847 1.61946 Alpha virt. eigenvalues -- 1.62168 1.62308 1.62464 1.62918 1.63220 Alpha virt. eigenvalues -- 1.63601 1.63613 1.64171 1.64464 1.64632 Alpha virt. eigenvalues -- 1.64886 1.65104 1.65422 1.66166 1.66206 Alpha virt. eigenvalues -- 1.66391 1.66899 1.67086 1.67197 1.67720 Alpha virt. eigenvalues -- 1.67924 1.68331 1.68519 1.68771 1.69061 Alpha virt. eigenvalues -- 1.69530 1.69666 1.69951 1.70137 1.70540 Alpha virt. eigenvalues -- 1.70669 1.70829 1.71073 1.71498 1.71570 Alpha virt. eigenvalues -- 1.71889 1.71979 1.72428 1.72724 1.73291 Alpha virt. eigenvalues -- 1.73460 1.73808 1.74308 1.74465 1.74522 Alpha virt. eigenvalues -- 1.74822 1.75240 1.75473 1.75629 1.75851 Alpha virt. eigenvalues -- 1.75902 1.76148 1.76472 1.76684 1.76882 Alpha virt. eigenvalues -- 1.77004 1.77180 1.77409 1.77729 1.77898 Alpha virt. eigenvalues -- 1.78070 1.78529 1.78871 1.79079 1.79343 Alpha virt. eigenvalues -- 1.79440 1.79638 1.80077 1.80237 1.80412 Alpha virt. eigenvalues -- 1.80575 1.80998 1.81198 1.81310 1.81780 Alpha virt. eigenvalues -- 1.82112 1.82341 1.82441 1.82644 1.82957 Alpha virt. eigenvalues -- 1.83129 1.83361 1.83402 1.83714 1.83974 Alpha virt. eigenvalues -- 1.84344 1.84394 1.84729 1.84899 1.85094 Alpha virt. eigenvalues -- 1.85336 1.85598 1.85654 1.85822 1.86199 Alpha virt. eigenvalues -- 1.86440 1.86666 1.86774 1.87132 1.87265 Alpha virt. eigenvalues -- 1.87559 1.87797 1.87950 1.88174 1.88314 Alpha virt. eigenvalues -- 1.88496 1.88636 1.88998 1.89123 1.89232 Alpha virt. eigenvalues -- 1.89420 1.89708 1.89908 1.90027 1.90370 Alpha virt. eigenvalues -- 1.90416 1.90706 1.91099 1.91419 1.91614 Alpha virt. eigenvalues -- 1.91935 1.92046 1.92576 1.92833 1.93214 Alpha virt. eigenvalues -- 1.93544 1.93678 1.94058 1.94492 1.94586 Alpha virt. eigenvalues -- 1.94981 1.95255 1.95406 1.95684 1.95954 Alpha virt. eigenvalues -- 1.96233 1.96616 1.96774 1.96912 1.97935 Alpha virt. eigenvalues -- 1.98024 1.98696 1.98771 1.98898 1.99446 Alpha virt. eigenvalues -- 1.99564 1.99858 2.00051 2.00705 2.00812 Alpha virt. eigenvalues -- 2.01270 2.01599 2.02121 2.02406 2.02575 Alpha virt. eigenvalues -- 2.03391 2.03599 2.03981 2.04914 2.05555 Alpha virt. eigenvalues -- 2.06138 2.06740 2.07003 2.07661 2.07989 Alpha virt. eigenvalues -- 2.08767 2.09111 2.09475 2.09584 2.10081 Alpha virt. eigenvalues -- 2.10583 2.10768 2.10865 2.11084 2.11292 Alpha virt. eigenvalues -- 2.11769 2.11985 2.12149 2.12755 2.13103 Alpha virt. eigenvalues -- 2.13275 2.13359 2.13582 2.13783 2.14187 Alpha virt. eigenvalues -- 2.14329 2.14425 2.14610 2.14711 2.14842 Alpha virt. eigenvalues -- 2.14953 2.15093 2.15174 2.15398 2.15570 Alpha virt. eigenvalues -- 2.15937 2.16001 2.16128 2.16423 2.16664 Alpha virt. eigenvalues -- 2.17121 2.17410 2.17652 2.18370 2.18451 Alpha virt. eigenvalues -- 2.18824 2.19113 2.19207 2.19970 2.20095 Alpha virt. eigenvalues -- 2.20372 2.20464 2.20697 2.20870 2.20975 Alpha virt. eigenvalues -- 2.21254 2.21694 2.22146 2.22383 2.22678 Alpha virt. eigenvalues -- 2.22711 2.23148 2.23245 2.23412 2.23924 Alpha virt. eigenvalues -- 2.24146 2.24253 2.24365 2.24875 2.25119 Alpha virt. eigenvalues -- 2.25282 2.25355 2.25477 2.25646 2.25897 Alpha virt. eigenvalues -- 2.26051 2.26641 2.26742 2.26800 2.26941 Alpha virt. eigenvalues -- 2.27079 2.27398 2.27634 2.27725 2.27906 Alpha virt. eigenvalues -- 2.28017 2.28252 2.28419 2.28496 2.28916 Alpha virt. eigenvalues -- 2.29064 2.29166 2.29385 2.29539 2.29650 Alpha virt. eigenvalues -- 2.30064 2.30245 2.30391 2.30467 2.30720 Alpha virt. eigenvalues -- 2.30813 2.30994 2.31369 2.31635 2.31931 Alpha virt. eigenvalues -- 2.32139 2.32199 2.32578 2.32644 2.32860 Alpha virt. eigenvalues -- 2.33440 2.33659 2.33961 2.34206 2.34693 Alpha virt. eigenvalues -- 2.35063 2.35156 2.35359 2.35676 2.36219 Alpha virt. eigenvalues -- 2.36533 2.36622 2.36851 2.37030 2.37196 Alpha virt. eigenvalues -- 2.37345 2.37550 2.37778 2.38232 2.38377 Alpha virt. eigenvalues -- 2.38404 2.38743 2.39078 2.39301 2.39421 Alpha virt. eigenvalues -- 2.39529 2.39869 2.40312 2.40617 2.40888 Alpha virt. eigenvalues -- 2.41375 2.41421 2.42064 2.42273 2.42636 Alpha virt. eigenvalues -- 2.42928 2.43047 2.43234 2.43515 2.43821 Alpha virt. eigenvalues -- 2.44068 2.44482 2.44887 2.45312 2.45469 Alpha virt. eigenvalues -- 2.45717 2.46162 2.46203 2.46800 2.47104 Alpha virt. eigenvalues -- 2.47402 2.48325 2.48478 2.48554 2.48652 Alpha virt. eigenvalues -- 2.48977 2.49233 2.49368 2.49717 2.49760 Alpha virt. eigenvalues -- 2.49899 2.50195 2.50640 2.50825 2.51155 Alpha virt. eigenvalues -- 2.51565 2.51878 2.52063 2.52445 2.52833 Alpha virt. eigenvalues -- 2.53206 2.53434 2.53560 2.54037 2.54173 Alpha virt. eigenvalues -- 2.54458 2.54653 2.54769 2.54804 2.55021 Alpha virt. eigenvalues -- 2.55182 2.55633 2.56103 2.56146 2.56553 Alpha virt. eigenvalues -- 2.56707 2.57226 2.57722 2.57743 2.58118 Alpha virt. eigenvalues -- 2.58558 2.59091 2.59141 2.59870 2.60470 Alpha virt. eigenvalues -- 2.60602 2.60706 2.61891 2.62225 2.62957 Alpha virt. eigenvalues -- 2.63172 2.63643 2.64314 2.65051 2.65253 Alpha virt. eigenvalues -- 2.65734 2.65954 2.66341 2.66629 2.66855 Alpha virt. eigenvalues -- 2.67251 2.67463 2.67967 2.68035 2.68435 Alpha virt. eigenvalues -- 2.68826 2.69375 2.69938 2.70106 2.70267 Alpha virt. eigenvalues -- 2.70358 2.70483 2.70773 2.71091 2.71593 Alpha virt. eigenvalues -- 2.71792 2.72096 2.73289 2.73492 2.74149 Alpha virt. eigenvalues -- 2.75236 2.75354 2.75912 2.76010 2.76412 Alpha virt. eigenvalues -- 2.76995 2.77521 2.77600 2.78432 2.78518 Alpha virt. eigenvalues -- 2.78913 2.79143 2.79618 2.79983 2.80096 Alpha virt. eigenvalues -- 2.80219 2.80783 2.81378 2.81482 2.81835 Alpha virt. eigenvalues -- 2.82289 2.82560 2.82810 2.83138 2.83231 Alpha virt. eigenvalues -- 2.83878 2.84084 2.84243 2.84572 2.84915 Alpha virt. eigenvalues -- 2.84940 2.85253 2.85587 2.85728 2.86062 Alpha virt. eigenvalues -- 2.86093 2.86508 2.86772 2.87312 2.87704 Alpha virt. eigenvalues -- 2.88122 2.88190 2.88902 2.89091 2.89408 Alpha virt. eigenvalues -- 2.90005 2.90393 2.90507 2.90848 2.91043 Alpha virt. eigenvalues -- 2.91524 2.91846 2.92377 2.92709 2.93167 Alpha virt. eigenvalues -- 2.93518 2.93700 2.94327 2.94440 2.94863 Alpha virt. eigenvalues -- 2.95517 2.95754 2.96040 2.96580 2.96653 Alpha virt. eigenvalues -- 2.97015 2.97337 2.97925 2.98166 2.98466 Alpha virt. eigenvalues -- 2.99074 3.00016 3.00519 3.00962 3.01347 Alpha virt. eigenvalues -- 3.01415 3.02033 3.02281 3.02993 3.03204 Alpha virt. eigenvalues -- 3.03470 3.03826 3.04229 3.04644 3.04792 Alpha virt. eigenvalues -- 3.05156 3.05590 3.06083 3.06245 3.06358 Alpha virt. eigenvalues -- 3.06509 3.06798 3.07093 3.07270 3.07466 Alpha virt. eigenvalues -- 3.07933 3.08088 3.08326 3.08499 3.08652 Alpha virt. eigenvalues -- 3.08751 3.08973 3.09267 3.09289 3.09636 Alpha virt. eigenvalues -- 3.09911 3.10088 3.10285 3.10322 3.10707 Alpha virt. eigenvalues -- 3.10826 3.11026 3.11318 3.11467 3.11533 Alpha virt. eigenvalues -- 3.11924 3.12252 3.12457 3.12573 3.12833 Alpha virt. eigenvalues -- 3.12980 3.13235 3.13454 3.14054 3.14215 Alpha virt. eigenvalues -- 3.14420 3.14568 3.14758 3.14863 3.14993 Alpha virt. eigenvalues -- 3.15086 3.15862 3.16066 3.16186 3.16422 Alpha virt. eigenvalues -- 3.16688 3.17031 3.17198 3.17253 3.17443 Alpha virt. eigenvalues -- 3.17697 3.17922 3.18140 3.18315 3.18654 Alpha virt. eigenvalues -- 3.18803 3.18960 3.19200 3.19303 3.19480 Alpha virt. eigenvalues -- 3.19745 3.20093 3.20231 3.20301 3.20627 Alpha virt. eigenvalues -- 3.20973 3.21435 3.21653 3.21855 3.22183 Alpha virt. eigenvalues -- 3.22430 3.22620 3.22859 3.23084 3.23233 Alpha virt. eigenvalues -- 3.23765 3.23892 3.24132 3.24429 3.24473 Alpha virt. eigenvalues -- 3.24794 3.24994 3.25305 3.25908 3.26000 Alpha virt. eigenvalues -- 3.26325 3.26466 3.26763 3.26975 3.27383 Alpha virt. eigenvalues -- 3.27516 3.27713 3.27809 3.28023 3.28367 Alpha virt. eigenvalues -- 3.28523 3.28660 3.28887 3.29185 3.29519 Alpha virt. eigenvalues -- 3.29574 3.29871 3.29908 3.30205 3.30389 Alpha virt. eigenvalues -- 3.30464 3.30690 3.30800 3.31493 3.31734 Alpha virt. eigenvalues -- 3.32066 3.32305 3.32707 3.32721 3.32905 Alpha virt. eigenvalues -- 3.33064 3.33713 3.33874 3.34092 3.34336 Alpha virt. eigenvalues -- 3.34559 3.35038 3.35303 3.35587 3.36113 Alpha virt. eigenvalues -- 3.36184 3.36405 3.36582 3.36868 3.37160 Alpha virt. eigenvalues -- 3.37252 3.37333 3.37572 3.37651 3.37917 Alpha virt. eigenvalues -- 3.38098 3.38333 3.38538 3.38632 3.38809 Alpha virt. eigenvalues -- 3.38854 3.39112 3.39299 3.39366 3.39785 Alpha virt. eigenvalues -- 3.39879 3.39990 3.40172 3.40275 3.40357 Alpha virt. eigenvalues -- 3.40634 3.40731 3.40894 3.40983 3.41139 Alpha virt. eigenvalues -- 3.41181 3.41396 3.41529 3.41613 3.41807 Alpha virt. eigenvalues -- 3.42109 3.42278 3.42372 3.42527 3.42711 Alpha virt. eigenvalues -- 3.42778 3.43059 3.43284 3.43329 3.43410 Alpha virt. eigenvalues -- 3.43588 3.43842 3.43914 3.44159 3.44322 Alpha virt. eigenvalues -- 3.44448 3.44674 3.44908 3.44982 3.45068 Alpha virt. eigenvalues -- 3.45345 3.45523 3.45688 3.45735 3.46039 Alpha virt. eigenvalues -- 3.46227 3.46343 3.46670 3.47137 3.47228 Alpha virt. eigenvalues -- 3.47409 3.47481 3.47612 3.47737 3.47931 Alpha virt. eigenvalues -- 3.48100 3.48451 3.48805 3.49024 3.49136 Alpha virt. eigenvalues -- 3.49431 3.49837 3.50015 3.50487 3.50622 Alpha virt. eigenvalues -- 3.50735 3.50892 3.51160 3.51420 3.51673 Alpha virt. eigenvalues -- 3.51744 3.51968 3.52133 3.52534 3.52877 Alpha virt. eigenvalues -- 3.53028 3.53618 3.53669 3.53748 3.54238 Alpha virt. eigenvalues -- 3.54708 3.55220 3.55448 3.55547 3.55804 Alpha virt. eigenvalues -- 3.55911 3.56343 3.56521 3.56825 3.57221 Alpha virt. eigenvalues -- 3.57345 3.57442 3.57762 3.58086 3.58436 Alpha virt. eigenvalues -- 3.58609 3.58669 3.59324 3.59465 3.59573 Alpha virt. eigenvalues -- 3.59808 3.59911 3.60010 3.60357 3.60508 Alpha virt. eigenvalues -- 3.60596 3.61049 3.61218 3.61520 3.61736 Alpha virt. eigenvalues -- 3.61847 3.62076 3.62296 3.62469 3.62637 Alpha virt. eigenvalues -- 3.62968 3.63099 3.63275 3.63405 3.63839 Alpha virt. eigenvalues -- 3.64066 3.64172 3.64404 3.64640 3.64977 Alpha virt. eigenvalues -- 3.65205 3.65263 3.65421 3.65849 3.65920 Alpha virt. eigenvalues -- 3.66072 3.66313 3.66659 3.66882 3.67053 Alpha virt. eigenvalues -- 3.67272 3.67778 3.67893 3.68182 3.68330 Alpha virt. eigenvalues -- 3.68456 3.68809 3.68874 3.69062 3.69263 Alpha virt. eigenvalues -- 3.69459 3.69920 3.69970 3.70547 3.71146 Alpha virt. eigenvalues -- 3.71329 3.71755 3.71980 3.72135 3.72424 Alpha virt. eigenvalues -- 3.72517 3.72757 3.72913 3.73053 3.73317 Alpha virt. eigenvalues -- 3.73385 3.73890 3.74032 3.74131 3.74370 Alpha virt. eigenvalues -- 3.74589 3.74755 3.75053 3.75614 3.75665 Alpha virt. eigenvalues -- 3.75968 3.76282 3.76500 3.76648 3.77068 Alpha virt. eigenvalues -- 3.77199 3.77326 3.77737 3.77819 3.78113 Alpha virt. eigenvalues -- 3.78351 3.78693 3.79097 3.79286 3.79480 Alpha virt. eigenvalues -- 3.79599 3.80169 3.80655 3.80818 3.81105 Alpha virt. eigenvalues -- 3.81449 3.81727 3.81919 3.82403 3.82869 Alpha virt. eigenvalues -- 3.83253 3.83555 3.84592 3.84735 3.85040 Alpha virt. eigenvalues -- 3.85513 3.85678 3.85995 3.86303 3.86821 Alpha virt. eigenvalues -- 3.87218 3.87517 3.87643 3.87734 3.88040 Alpha virt. eigenvalues -- 3.88295 3.88567 3.88754 3.89168 3.89320 Alpha virt. eigenvalues -- 3.89461 3.90022 3.90588 3.91321 3.91672 Alpha virt. eigenvalues -- 3.91953 3.92387 3.92851 3.93090 3.93450 Alpha virt. eigenvalues -- 3.94170 3.95147 3.95995 3.96460 3.96615 Alpha virt. eigenvalues -- 3.96888 3.96915 3.97245 3.97311 3.97726 Alpha virt. eigenvalues -- 4.01110 4.01330 4.01556 4.01732 4.01799 Alpha virt. eigenvalues -- 4.02191 4.02413 4.02658 4.02745 4.03290 Alpha virt. eigenvalues -- 4.03565 4.03864 4.03922 4.04357 4.04623 Alpha virt. eigenvalues -- 4.05468 4.06601 4.06783 4.07482 4.07720 Alpha virt. eigenvalues -- 4.08102 4.08638 4.09068 4.09845 4.10134 Alpha virt. eigenvalues -- 4.10381 4.10441 4.10525 4.10648 4.10727 Alpha virt. eigenvalues -- 4.10761 4.10926 4.11858 4.12194 4.12374 Alpha virt. eigenvalues -- 4.12638 4.12852 4.12974 4.13149 4.13528 Alpha virt. eigenvalues -- 4.13702 4.13838 4.14304 4.14419 4.14676 Alpha virt. eigenvalues -- 4.15029 4.15394 4.15728 4.16086 4.16306 Alpha virt. eigenvalues -- 4.16514 4.16725 4.16776 4.17147 4.17523 Alpha virt. eigenvalues -- 4.17589 4.17829 4.18072 4.18606 4.18873 Alpha virt. eigenvalues -- 4.19164 4.19267 4.19673 4.19862 4.20563 Alpha virt. eigenvalues -- 4.20734 4.21426 4.21507 4.21728 4.22045 Alpha virt. eigenvalues -- 4.22190 4.22714 4.22885 4.23028 4.23758 Alpha virt. eigenvalues -- 4.23893 4.24508 4.24875 4.25978 4.26850 Alpha virt. eigenvalues -- 4.27601 4.28128 4.28430 4.28546 4.29433 Alpha virt. eigenvalues -- 4.30588 4.31125 4.31418 4.31864 4.32147 Alpha virt. eigenvalues -- 4.32209 4.32565 4.33312 4.34033 4.34553 Alpha virt. eigenvalues -- 4.35359 4.43057 4.43773 4.44337 4.44578 Alpha virt. eigenvalues -- 4.45257 4.45971 4.46352 4.46863 4.52106 Alpha virt. eigenvalues -- 4.52130 4.52389 4.52784 4.52997 4.53309 Alpha virt. eigenvalues -- 4.53609 4.53955 4.61680 4.61787 4.62142 Alpha virt. eigenvalues -- 4.62310 4.62742 4.62982 4.63111 4.63165 Alpha virt. eigenvalues -- 4.77400 4.77592 4.77609 4.77999 4.78149 Alpha virt. eigenvalues -- 4.78588 4.78794 4.78884 4.78957 4.79448 Alpha virt. eigenvalues -- 4.79870 4.80173 4.80883 4.81687 4.81812 Alpha virt. eigenvalues -- 4.82593 5.16626 5.17031 5.17479 5.17896 Alpha virt. eigenvalues -- 5.17995 5.18061 5.18493 5.19193 5.70319 Alpha virt. eigenvalues -- 5.82610 7.32797 7.34461 7.38126 7.42960 Alpha virt. eigenvalues -- 11.33588 11.41979 11.45695 11.50518 11.54170 Alpha virt. eigenvalues -- 11.57280 13.92420 13.92989 13.99864 14.01973 Alpha virt. eigenvalues -- 14.12112 14.15712 14.18467 14.25983 14.27177 Alpha virt. eigenvalues -- 14.28138 14.29869 14.31391 23.42964 23.43713 Alpha virt. eigenvalues -- 23.44258 23.45694 23.46149 23.46769 23.47925 Alpha virt. eigenvalues -- 23.48765 23.76742 23.76814 23.77048 23.77294 Alpha virt. eigenvalues -- 23.77480 23.77629 23.77792 23.77915 23.77991 Alpha virt. eigenvalues -- 23.78188 23.78561 23.79071 23.79340 23.79894 Alpha virt. eigenvalues -- 23.79987 23.80081 23.84814 23.85238 23.85389 Alpha virt. eigenvalues -- 23.85613 23.85754 23.85994 23.86289 23.86448 Alpha virt. eigenvalues -- 23.93879 23.94130 23.94481 23.95261 23.95578 Alpha virt. eigenvalues -- 23.95773 23.95985 23.96541 23.98990 23.99275 Alpha virt. eigenvalues -- 23.99485 23.99764 24.00974 24.01120 24.01207 Alpha virt. eigenvalues -- 24.02054 24.02168 24.02544 24.02607 24.02861 Alpha virt. eigenvalues -- 24.02952 24.03165 24.03535 24.03690 24.03982 Alpha virt. eigenvalues -- 24.04098 24.04366 24.04646 24.04872 24.05079 Alpha virt. eigenvalues -- 24.05123 24.05726 24.12625 24.13300 24.13461 Alpha virt. eigenvalues -- 24.13786 24.14018 24.14115 24.14563 24.14836 Alpha virt. eigenvalues -- 140.85557 141.01683 163.20524 163.23161 163.27092 Alpha virt. eigenvalues -- 163.32496 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.064668 2 P -0.076627 3 Si 0.224993 4 C -0.287371 5 C 0.113787 6 C -0.159928 7 H 0.027003 8 C 0.154032 9 C -0.189717 10 H 0.027413 11 C 0.171908 12 C -0.281957 13 H 0.114462 14 H 0.075318 15 H 0.150564 16 C -0.252647 17 H 0.099065 18 H 0.088933 19 H 0.093567 20 C -0.310170 21 H 0.136589 22 H 0.078214 23 H 0.126993 24 C -0.259007 25 C 0.091319 26 C -0.172651 27 H 0.023409 28 C 0.154907 29 C -0.187881 30 H 0.026279 31 C 0.161965 32 C -0.300357 33 H 0.122128 34 H 0.100108 35 H 0.132332 36 C -0.249297 37 H 0.097322 38 H 0.096095 39 H 0.083619 40 C -0.292839 41 H 0.115909 42 H 0.069574 43 H 0.144963 44 C -0.236213 45 C 0.126877 46 C -0.187533 47 H 0.020676 48 C 0.150652 49 C -0.190492 50 H 0.023373 51 C 0.126017 52 C -0.341758 53 H 0.106843 54 H 0.109304 55 H 0.120584 56 C -0.252153 57 H 0.094813 58 H 0.091809 59 H 0.084572 60 C -0.281632 61 H 0.115470 62 H 0.066021 63 H 0.107886 64 C -0.242497 65 C 0.139397 66 C -0.188912 67 H 0.022029 68 C 0.160522 69 C -0.197679 70 H 0.018611 71 C 0.123087 72 C -0.258004 73 H 0.118984 74 H 0.066916 75 H 0.109343 76 C -0.253693 77 H 0.088837 78 H 0.093381 79 H 0.089051 80 C -0.278690 81 H 0.112529 82 H 0.075917 83 H 0.150385 84 H 0.086301 85 C -0.252460 86 C 0.139838 87 H 0.095970 88 H 0.090232 89 C -0.176544 90 C -0.176855 91 C 0.113145 92 H 0.022100 93 H 0.023522 94 C 0.130120 95 C -0.235690 96 C -0.291611 97 C -0.279789 98 P -0.053926 99 H 0.120329 100 H 0.070633 101 H 0.149763 102 H 0.114884 103 H 0.063651 104 H 0.110349 105 Si 0.218316 106 C -0.221342 107 P 0.133310 108 C 0.112115 109 C 0.079641 110 C -0.242841 111 C -0.280530 112 C -0.204206 113 C -0.274794 114 C -0.164921 115 C -0.258991 116 C 0.151192 117 C 0.086762 118 C 0.117412 119 C 0.120119 120 H 0.018092 121 C 0.158900 122 H 0.141498 123 H 0.065774 124 H 0.106877 125 H 0.022965 126 H 0.120920 127 H 0.067867 128 H 0.113820 129 C -0.195353 130 C -0.295461 131 C -0.186528 132 C -0.257062 133 C -0.190703 134 C -0.243764 135 C -0.177334 136 C -0.294048 137 C -0.249461 138 H 0.023019 139 C 0.175733 140 H 0.117912 141 H 0.083806 142 H 0.128031 143 H 0.025511 144 H 0.121220 145 H 0.072503 146 H 0.121347 147 H 0.025095 148 C 0.171109 149 H 0.157378 150 H 0.065964 151 H 0.113289 152 H 0.023642 153 H 0.120221 154 H 0.069249 155 H 0.140539 156 H 0.094237 157 H 0.093621 158 H 0.083730 159 C -0.251730 160 C -0.251739 161 H 0.098108 162 H 0.093158 163 H 0.089686 164 H 0.097852 165 H 0.094155 166 H 0.089530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.064668 2 P -0.076627 3 Si 0.224993 4 C -0.287371 5 C 0.113787 6 C -0.132925 8 C 0.154032 9 C -0.162304 11 C 0.171908 12 C 0.058387 16 C 0.028918 20 C 0.031626 24 C -0.259007 25 C 0.091319 26 C -0.149241 28 C 0.154907 29 C -0.161602 31 C 0.161965 32 C 0.054211 36 C 0.027739 40 C 0.037607 44 C -0.236213 45 C 0.126877 46 C -0.166857 48 C 0.150652 49 C -0.167119 51 C 0.126017 52 C -0.005027 56 C 0.019041 60 C 0.007745 64 C -0.242497 65 C 0.139397 66 C -0.166883 68 C 0.160522 69 C -0.179068 71 C 0.123087 72 C 0.037238 76 C 0.017576 80 C 0.060142 85 C 0.020042 86 C 0.139838 89 C -0.154444 90 C -0.153333 91 C 0.113145 94 C 0.130120 95 C -0.235690 96 C 0.049114 97 C 0.009095 98 P -0.053926 105 Si 0.218316 106 C -0.221342 107 P 0.133310 108 C 0.112115 109 C 0.079641 110 C -0.242841 111 C -0.280530 112 C -0.186114 113 C 0.039354 114 C -0.141956 115 C 0.043616 116 C 0.151192 117 C 0.086762 118 C 0.117412 119 C 0.120119 121 C 0.158900 129 C -0.172334 130 C 0.034287 131 C -0.161016 132 C 0.058008 133 C -0.165608 134 C 0.092867 135 C -0.153692 136 C 0.035960 137 C 0.022128 139 C 0.175733 148 C 0.171109 159 C 0.029222 160 C 0.029798 Electronic spatial extent (au): = 64670.0516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1645 Y= -1.0765 Z= -0.0252 Tot= 1.5861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -504.9821 YY= -481.6704 ZZ= -495.0678 XY= 1.9154 XZ= -11.5779 YZ= -1.4167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0753 YY= 12.2363 ZZ= -1.1610 XY= 1.9154 XZ= -11.5779 YZ= -1.4167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8376 YYY= -4.8934 ZZZ= -1.1201 XYY= -35.2796 XXY= -27.0055 XXZ= -11.2101 XZZ= 5.0544 YZZ= -13.5107 YYZ= 15.3661 XYZ= -3.3137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42814.5815 YYYY= -24746.6414 ZZZZ= -20984.5845 XXXY= -93.1817 XXXZ= -358.4943 YYYX= 217.0469 YYYZ= 40.9411 ZZZX= -100.7467 ZZZY= -224.0545 XXYY= -11027.0893 XXZZ= -10417.7001 YYZZ= -7606.8616 XXYZ= 39.3982 YYXZ= 42.9957 ZZXY= -63.6810 N-N= 1.687101363914D+04 E-N=-4.486281337264D+04 KE= 4.725050420589D+03 Leave Link 601 at Thu May 12 16:17:31 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 2000-SLATER\FOpt\RB97D\6-311G(2d,p)/Auto\C72H88P4Si2\KJI\1 2-May-2016\0\\#p opt b97d/6-311g(2d,p)/auto\\si2p2_dim_6311gdp\\0,1\P, -0.5096442151,0.1578879677,1.6988510507\P,3.3998619749,0.7485938759,1. 2365188594\Si,1.6789515576,-0.7407636456,1.1174979254\C,-1.1888356788, 1.7160094227,2.4669967253\C,-2.5061832454,1.709004706,2.9999309845\C,- 3.034032283,2.9045406468,3.509399027\H,-4.0499576543,2.8912446605,3.90 49946015\C,-2.3196793875,4.1024614404,3.5119971761\C,-1.0247688725,4.0 865965731,2.987027767\H,-0.4391783501,5.0061583695,2.9748619426\C,-0.4 486615471,2.9245128025,2.4647167241\C,-3.4024874766,0.4922454242,3.043 6683662\H,-3.1219885722,-0.1823469068,3.8618227867\H,-4.4436150797,0.7 992454607,3.187816422\H,-3.3568904102,-0.0839531381,2.1156040678\C,-2. 9364994827,5.3813176319,4.0290944828\H,-3.352458442,5.9760557271,3.201 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562\H,-7.3798889039,-3.1358988815,2.1809159041\H,-8.3711418718,-1.6754 130662,1.9732918262\C,4.5602927257,-0.3636920276,-5.6498574746\C,-1.58 03624388,-6.985168018,-2.2507522324\H,5.389468348,0.2574761754,-5.2766 943448\H,4.9893902093,-1.3183314179,-5.9812101065\H,4.1285538012,0.147 6662385,-6.5194600232\H,-2.6640249774,-7.0275327122,-2.0621147459\H,-1 .4210274742,-7.253741824,-3.3033064454\H,-1.103112074,-7.7453623164,-1 .6195020984\\Version=ES64L-G09RevD.01\State=1-A\HF=-4739.8980225\RMSD= 4.047e-09\RMSF=2.739e-06\Dipole=-0.4585347,-0.4232172,-0.004292\Quadru pole=-8.2727235,9.0714987,-0.7987751,1.3439613,-8.605982,-1.1552997\PG =C01 [X(C72H88P4Si2)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 9 days 21 hours 57 minutes 28.8 seconds. File lengths (MBytes): RWF= 4227 Int= 0 D2E= 0 Chk= 1178 Scr= 1 Normal termination of Gaussian 09 at Thu May 12 16:17:43 2016.