Entering Gaussian System, Link 0=g09 Initial command: /share/apps/gaussian-09/g09/l1.exe /scratch/Gau-21866.inp -scrdir=/scratch/ Entering Link 1 = /share/apps/gaussian-09/g09/l1.exe PID= 21868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 6-May-2017 ****************************************** %RWF=test %NoSave %mem=64GB %Chk=opt.chk -------------------------------------- # cis=(root=1)/6-31g geom=connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,107=1/1,4; 9/8=1,42=3/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 S 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 C 3 B5 2 A4 1 D3 0 C 6 B6 3 A5 2 D4 0 C 6 B7 3 A6 2 D5 0 C 7 B8 6 A7 3 D6 0 C 8 B9 6 A8 3 D7 0 C 9 B10 7 A9 6 D8 0 F 7 B11 6 A10 3 D9 0 F 9 B12 7 A11 6 D10 0 N 8 B13 6 A12 3 D11 0 N 10 B14 8 A13 6 D12 0 S 15 B15 10 A14 8 D13 0 C 11 B16 9 A15 7 D14 0 C 17 B17 11 A16 9 D15 0 S 17 B18 11 A17 9 D16 0 H 18 B19 17 A18 11 D17 0 C 19 B20 17 A19 11 D18 0 C 21 B21 19 A20 17 D19 0 C 22 B22 21 A21 19 D20 0 S 22 B23 21 A22 19 D21 0 C 23 B24 22 A23 21 D22 0 H 23 B25 22 A24 21 D23 0 C 25 B26 23 A25 22 D24 0 H 25 B27 23 A26 22 D25 0 C 27 B28 25 A27 23 D26 0 C 29 B29 27 A28 25 D27 0 S 29 B30 27 A29 25 D28 0 C 30 B31 29 A30 27 D29 0 H 30 B32 29 A31 27 D30 0 C 32 B33 30 A32 29 D31 0 H 32 B34 30 A33 29 D32 0 H 34 B35 32 A34 30 D33 0 C 2 B36 1 A35 4 D34 0 C 37 B37 2 A36 1 D35 0 H 38 B38 37 A37 2 D36 0 H 38 B39 37 A38 2 D37 0 H 38 B40 37 A39 2 D38 0 C 21 B41 19 A40 17 D39 0 C 42 B42 21 A41 19 D40 0 H 43 B43 42 A42 21 D41 0 H 43 B44 42 A43 21 D42 0 H 43 B45 42 A44 21 D43 0 C 1 B46 37 A45 2 D44 0 S 47 B47 1 A46 37 D45 0 C 47 B48 1 A47 37 D46 0 C 48 B49 47 A48 1 D47 0 C 50 B50 48 A49 47 D48 0 H 49 B51 47 A50 1 D49 0 C 50 B52 48 A51 47 D50 0 H 51 B53 50 A52 48 D51 0 S 53 B54 50 A53 48 D52 0 C 53 B55 50 A54 48 D53 0 C 55 B56 53 A55 50 D54 0 C 57 B57 55 A56 53 D55 0 H 56 B58 53 A57 50 D56 0 C 57 B59 55 A58 53 D57 0 H 58 B60 57 A59 55 D58 0 S 60 B61 57 A60 55 D59 0 C 60 B62 57 A61 55 D60 0 C 62 B63 60 A62 57 D61 0 C 64 B64 62 A63 60 D62 0 C 63 B65 60 A64 57 D63 0 C 64 B66 62 A65 60 D64 0 H 65 B67 64 A66 62 D65 0 H 66 B68 63 A67 60 D66 0 H 66 B69 63 A68 60 D67 0 H 66 B70 63 A69 60 D68 0 C 67 B71 64 A70 62 D69 0 C 67 B72 64 A71 62 D70 0 C 72 B73 67 A72 64 D71 0 F 72 B74 67 A73 64 D72 0 C 73 B75 67 A74 64 D73 0 N 73 B76 67 A75 64 D74 0 C 74 B77 72 A76 67 D75 0 F 74 B78 72 A77 67 D76 0 N 76 B79 73 A78 67 D77 0 S 80 B80 76 A79 73 D78 0 C 78 B81 74 A80 72 D79 0 C 82 B82 78 A81 74 D80 0 S 82 B83 78 A82 74 D81 0 H 83 B84 82 A83 78 D82 0 C 83 B85 82 A84 78 D83 0 C 86 B86 83 A85 82 D84 0 C 86 B87 83 A86 82 D85 0 H 87 B88 86 A87 83 D86 0 H 88 B89 86 A88 83 D87 0 H 88 B90 86 A89 83 D88 0 H 88 B91 86 A90 83 D89 0 Variables: B1 2.31936 B2 1.39605 B3 1.74338 B4 1.07773 B5 1.42185 B6 1.4071 B7 1.4415 B8 1.37298 B9 1.45215 B10 1.40604 B11 1.34312 B12 1.34292 B13 1.32161 B14 1.32263 B15 1.64633 B16 1.42571 B17 1.3915 B18 1.75247 B19 1.07773 B20 1.73975 B21 1.43327 B22 1.3808 B23 1.74847 B24 1.40304 B25 1.08109 B26 1.37238 B27 1.08141 B28 1.44638 B29 1.36896 B30 1.73927 B31 1.41826 B32 1.08142 B33 1.3585 B34 1.08093 B35 1.07852 B36 1.39155 B37 1.49888 B38 1.09266 B39 1.0928 B40 1.08934 B41 1.39319 B42 1.49957 B43 1.09274 B44 1.0895 B45 1.09259 B46 1.42362 B47 1.75059 B48 1.38753 B49 1.73732 B50 1.37946 B51 1.08099 B52 1.43496 B53 1.0814 B54 1.7405 B55 1.37493 B56 1.74095 B57 1.37468 B58 1.08142 B59 1.44654 B60 1.0811 B61 1.73538 B62 1.37793 B63 1.74373 B64 1.37242 B65 1.50082 B66 1.45526 B67 1.07791 B68 1.09333 B69 1.09014 B70 1.09117 B71 1.36479 B72 1.44342 B73 1.41935 B74 1.3374 B75 1.4512 B76 1.32211 B77 1.36427 B78 1.33691 B79 1.32254 B80 1.62154 B81 1.45877 B82 1.37077 B83 1.74902 B84 1.07808 B85 1.4209 B86 1.36033 B87 1.49954 B88 1.07967 B89 1.09267 B90 1.09034 B91 1.09268 A1 81.28179 A2 77.24413 A3 157.65057 A4 127.2809 A5 122.9281 A6 123.07288 A7 124.365 A8 121.56619 A9 124.41399 A10 119.25837 A11 116.28732 A12 125.32452 A13 113.03183 A14 107.87159 A15 122.91526 A16 127.34806 A17 123.45228 A18 121.2204 A19 92.26132 A20 118.50164 A21 126.92113 A22 123.53254 A23 113.99007 A24 122.68945 A25 113.52224 A26 123.61212 A27 128.66893 A28 128.63583 A29 120.90556 A30 113.28834 A31 122.8977 A32 112.69189 A33 123.89255 A34 128.33245 A35 33.89361 A36 121.99124 A37 111.78196 A38 111.79616 A39 109.91502 A40 111.05563 A41 125.75716 A42 111.81495 A43 109.90863 A44 111.82165 A45 130.45599 A46 123.76737 A47 126.77677 A48 92.33069 A49 110.43686 A50 122.57248 A51 120.94631 A52 122.843 A53 121.10721 A54 128.62539 A55 92.24174 A56 110.11729 A57 122.95074 A58 122.64338 A59 122.57861 A60 118.16354 A61 130.45894 A62 92.11301 A63 109.70744 A64 125.97831 A65 122.65845 A66 122.17958 A67 111.72493 A68 110.10113 A69 111.86995 A70 123.72581 A71 123.37558 A72 125.03043 A73 120.54097 A74 122.04363 A75 125.36709 A76 124.99154 A77 114.30948 A78 112.48475 A79 108.04932 A80 123.77697 A81 127.54196 A82 122.60951 A83 122.27666 A84 114.24899 A85 111.41671 A86 123.61365 A87 127.52943 A88 111.08689 A89 111.21238 A90 111.09353 D1 -0.00124 D2 179.94918 D3 -179.87545 D4 -179.98382 D5 0.13953 D6 -179.71233 D7 179.72357 D8 -0.07704 D9 0.2654 D10 -179.99612 D11 -0.2096 D12 -179.91832 D13 -0.0148 D14 179.8666 D15 179.97072 D16 0.20134 D17 0.18768 D18 -179.93687 D19 179.38993 D20 -3.75585 D21 175.31004 D22 179.85812 D23 -1.19913 D24 -0.09971 D25 178.35996 D26 179.36148 D27 -158.10331 D28 22.09748 D29 179.75991 D30 1.21876 D31 -0.08241 D32 -179.49356 D33 -179.68269 D34 -179.98295 D35 -179.89357 D36 120.83629 D37 -118.56612 D38 1.11414 D39 -0.32049 D40 -179.9051 D41 62.12404 D42 -178.27204 D43 -58.49454 D44 179.88586 D45 -1.60688 D46 178.76322 D47 179.89668 D48 0.41388 D49 -0.37217 D50 -179.77066 D51 -179.57548 D52 -170.62342 D53 9.83518 D54 -178.83841 D55 -0.79368 D56 0.64508 D57 -178.18036 D58 179.2002 D59 152.79227 D60 -28.03231 D61 178.41832 D62 0.84073 D63 0.41253 D64 -179.65935 D65 -179.97189 D66 77.43443 D67 -163.24714 D68 -43.16835 D69 1.82205 D70 -178.33019 D71 -179.977 D72 -0.24141 D73 -179.94738 D74 0.05712 D75 -0.1999 D76 179.90989 D77 179.9828 D78 0.01846 D79 -179.96496 D80 -178.9035 D81 1.20609 D82 0.02683 D83 -179.89058 D84 0.03145 D85 -179.96018 D86 -179.97675 D87 59.80727 D88 -179.95016 D89 -59.70522 Stoichiometry C48H26F4N4S10 Framework group C1[X(C48H26F4N4S10)] Deg. of freedom 270 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491144 1.425090 -0.393640 2 6 0 3.281048 2.898201 -0.318736 3 6 0 3.992280 1.698114 -0.264890 4 16 0 2.865815 0.356426 -0.306475 5 1 0 3.790580 3.847774 -0.304920 6 6 0 5.402585 1.535608 -0.185561 7 6 0 6.025687 0.274957 -0.136131 8 6 0 6.321342 2.645669 -0.145985 9 6 0 7.382817 0.083947 -0.053675 10 6 0 7.756482 2.441896 -0.058898 11 6 0 8.330152 1.121993 -0.009236 12 9 0 5.268033 -0.833553 -0.169720 13 9 0 7.802782 -1.191072 -0.016245 14 7 0 5.979845 3.921901 -0.181457 15 7 0 8.439233 3.574356 -0.031760 16 16 0 7.361257 4.816216 -0.110237 17 6 0 9.733545 0.886825 0.079244 18 6 0 10.747514 1.838524 0.128278 19 16 0 10.442901 -0.714593 0.137757 20 1 0 10.525689 2.892899 0.103810 21 6 0 12.056604 -0.071439 0.232918 22 6 0 13.154228 -0.988700 0.323078 23 6 0 13.080079 -2.364345 0.416459 24 16 0 14.830937 -0.493232 0.305746 25 6 0 14.329131 -2.999426 0.487594 26 1 0 12.140183 -2.897507 0.449585 27 6 0 15.389282 -2.128802 0.448426 28 1 0 14.451935 -4.068954 0.589979 29 6 0 16.803830 -2.423876 0.511653 30 6 0 17.833691 -1.598590 0.875426 31 16 0 17.407388 -3.999676 0.090209 32 6 0 19.102628 -2.230105 0.825826 33 1 0 17.682864 -0.575573 1.191893 34 6 0 19.027488 -3.526797 0.427756 35 1 0 20.030414 -1.739941 1.085370 36 1 0 19.830004 -4.237284 0.307796 37 6 0 1.897827 2.763855 -0.389916 38 6 0 0.986924 3.952351 -0.456064 39 1 0 0.374438 3.943911 -1.360885 40 1 0 0.308782 3.991972 0.399948 41 1 0 1.573886 4.870029 -0.458794 42 6 0 12.042272 1.321527 0.212402 43 6 0 13.247698 2.211281 0.275710 44 1 0 13.910993 2.057861 -0.579028 45 1 0 12.938317 3.255929 0.272490 46 1 0 13.833409 2.037806 1.181578 47 6 0 0.187641 0.855807 -0.452695 48 16 0 -1.285499 1.800424 -0.498676 49 6 0 -0.128637 -0.495002 -0.475692 50 6 0 -2.280099 0.377293 -0.559795 51 6 0 -1.497713 -0.758566 -0.535283 52 1 0 0.625085 -1.269612 -0.455357 53 6 0 -3.710163 0.478563 -0.621266 54 1 0 -1.911834 -1.756864 -0.571710 55 16 0 -4.719829 -0.927493 -0.439793 56 6 0 -4.483405 1.597040 -0.825095 57 6 0 -6.173836 0.003374 -0.663984 58 6 0 -5.862478 1.329567 -0.848430 59 1 0 -4.064109 2.581737 -0.980104 60 6 0 -7.494347 -0.582893 -0.593173 61 1 0 -6.615685 2.086052 -1.019242 62 16 0 -8.817548 0.434009 -0.117158 63 6 0 -7.918656 -1.865894 -0.862544 64 6 0 -9.966803 -0.863929 -0.304648 65 6 0 -9.314847 -2.006419 -0.696048 66 6 0 -7.050553 -3.006570 -1.307191 67 6 0 -11.390420 -0.694490 -0.054886 68 1 0 -9.836145 -2.933490 -0.871196 69 1 0 -6.483679 -3.432112 -0.474766 70 1 0 -7.664908 -3.803854 -1.725888 71 1 0 -6.333239 -2.698308 -2.069483 72 6 0 -11.959863 0.490829 0.310362 73 6 0 -12.350146 -1.766309 -0.171444 74 6 0 -13.343033 0.687171 0.561043 75 9 0 -11.208752 1.586524 0.465007 76 6 0 -13.764446 -1.564545 0.083542 77 7 0 -12.068071 -3.012512 -0.511136 78 6 0 -14.300004 -0.280757 0.468558 79 9 0 -13.667598 1.936970 0.907445 80 7 0 -14.470533 -2.670983 -0.078751 81 16 0 -13.453220 -3.857267 -0.511416 82 6 0 -15.715991 -0.049063 0.731811 83 6 0 -16.735356 -0.964214 0.682770 84 16 0 -16.348571 1.521579 1.169986 85 1 0 -16.568469 -1.998892 0.430072 86 6 0 -18.015284 -0.429096 0.989977 87 6 0 -17.943795 0.900240 1.269725 88 6 0 -19.274750 -1.242894 0.999675 89 1 0 -18.755311 1.561070 1.535102 90 1 0 -19.209881 -2.059051 1.723279 91 1 0 -20.138183 -0.630446 1.260894 92 1 0 -19.462500 -1.688613 0.019862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1009694 0.0038307 0.0037075 Standard basis: 6-31G (6D, 7F) There are 686 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 686 basis functions, 1796 primitive gaussians, 686 cartesian basis functions 269 alpha electrons 269 beta electrons nuclear repulsion energy 10076.2426824306 Hartrees. Warning! S atom 4 may be hypervalent but has no d functions. Warning! S atom 19 may be hypervalent but has no d functions. Warning! S atom 24 may be hypervalent but has no d functions. Warning! S atom 31 may be hypervalent but has no d functions. Warning! S atom 48 may be hypervalent but has no d functions. Warning! S atom 55 may be hypervalent but has no d functions. Warning! S atom 62 may be hypervalent but has no d functions. Warning! S atom 81 may be hypervalent but has no d functions. Warning! S atom 84 may be hypervalent but has no d functions. NAtoms= 92 NActive= 92 NUniq= 92 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -6421.84242640 A.U. after 19 cycles Convg = 0.5553D-08 -V/T = 1.9992 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 107 686 NBasis= 686 NAE= 269 NBE= 269 NFC= 106 NFV= 0 NROrb= 580 NOA= 163 NOB= 163 NVA= 417 NVB= 417 **** Warning!!: The largest alpha MO coefficient is 0.14099884D+02 Semi-Direct transformation. ModeAB= 4 MOrb= 163 LenV= 8582744474 LASXX= 6749819568 LTotXX= 6749819568 LenRXX= 13621913749 LTotAB= 6872094181 MaxLAS= 7199882780 LenRXY= 0 NonZer= 20371733317 LenScr= 40763375616 LnRSAI= 7199882780 LnScr1= 14406803456 LExtra= 0 Total= 75991975601 MaxDsk= -1 SrtSym= T ITran= 3 JobTyp=0 Pass 1: I= 1 to 163. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3562669580D+00 E2= -0.7918449401D+00 alpha-beta T2 = 0.1842759800D+01 E2= -0.4245141952D+01 beta-beta T2 = 0.3562669580D+00 E2= -0.7918449401D+00 ANorm= 0.1885548651D+01 E2 = -0.5828831832D+01 EUMP2 = -0.64276712582311D+04 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) 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) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 New state 2 was old state 5 Iteration 2 Dimension 24 NMult 24 Iteration 3 Dimension 27 NMult 27 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 33 NMult 33 Iteration 6 Dimension 36 NMult 36 Iteration 7 Dimension 38 NMult 38 Iteration 8 Dimension 39 NMult 39 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -6.7005 0.5370 -0.2623 45.2538 2.6943 2 -3.4286 -0.9277 0.4646 12.8319 1.0243 3 -1.2680 1.6102 0.2888 4.2840 0.3870 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3983 -0.0134 0.0109 0.1590 1.1867 2 0.2865 0.0892 -0.0208 0.0905 0.5037 3 0.0450 -0.1037 -0.0088 0.0129 0.0633 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0818 -0.4452 -1.5986 2 0.0940 -0.6266 -0.0763 3 -0.0459 -0.1123 -1.1282 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 4.1439 0.2631 -0.0149 -1.8420 0.2756 -0.0948 2 -10.4995 0.1317 -0.0517 0.8916 0.4135 -0.1347 3 1.9389 -0.2892 -0.0013 -1.5039 0.5437 -0.0084 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 -110.6371 -10.1010 287.5159 55.5926 2 -324.0847 24.8397 137.3505 -53.9648 3 237.7296 -14.9764 -121.1565 33.8656 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 387.4080 169.0445 -296.5073 86.6484 2 227.8997 -411.0737 25.0780 -52.6986 3 -41.1832 127.9026 230.3925 105.7040 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -2.6690 -0.0072 -0.0029 2.6791 1.7860 2 -0.9822 -0.0828 -0.0096 1.0746 0.7164 3 -0.0571 -0.1670 -0.0025 0.2266 0.1511 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.4301 eV 510.20 nm f=2.6943 =0.000 266 ->270 0.12286 267 ->270 -0.10734 268 ->270 0.13760 268 ->272 -0.11044 268 ->273 0.10228 269 ->270 0.60654 269 ->272 0.10104 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -6421.75312103 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.2581 eV 380.54 nm f=1.0243 =0.000 266 ->271 -0.10672 267 ->271 -0.30902 268 ->270 -0.25347 268 ->271 0.31098 268 ->272 -0.12557 269 ->271 -0.26979 269 ->272 0.24065 Excited State 3: Singlet-A 3.6868 eV 336.29 nm f=0.3870 =0.000 265 ->270 0.11335 266 ->271 -0.14482 267 ->270 0.24103 267 ->271 -0.24175 268 ->270 0.33185 268 ->271 0.21721 268 ->272 0.11438 268 ->273 0.11476 269 ->272 -0.21975 269 ->273 0.15556 269 ->274 0.10382 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -92.07645 -92.07625 -91.98488 -91.98298 -91.98232 Alpha occ. eigenvalues -- -91.98087 -91.97938 -91.97909 -91.97747 -91.97446 Alpha occ. eigenvalues -- -26.33956 -26.33938 -26.33926 -26.33788 -15.65973 Alpha occ. eigenvalues -- -15.65963 -15.65730 -15.65709 -11.38170 -11.38080 Alpha occ. eigenvalues -- -11.38057 -11.37953 -11.34683 -11.34636 -11.34590 Alpha occ. eigenvalues -- -11.34548 -11.31696 -11.31662 -11.31634 -11.31552 Alpha occ. eigenvalues -- -11.29996 -11.29908 -11.29817 -11.29795 -11.29792 Alpha occ. eigenvalues -- -11.29772 -11.29759 -11.29701 -11.29678 -11.29589 Alpha occ. eigenvalues -- -11.29558 -11.29529 -11.29414 -11.29304 -11.27660 Alpha occ. eigenvalues -- -11.26980 -11.26302 -11.26158 -11.26151 -11.25672 Alpha occ. eigenvalues -- -11.25600 -11.25555 -11.25483 -11.25472 -11.25416 Alpha occ. eigenvalues -- -11.25294 -11.25286 -11.25257 -11.25199 -11.25198 Alpha occ. eigenvalues -- -11.25137 -11.24886 -11.23485 -11.23427 -11.23401 Alpha occ. eigenvalues -- -11.23399 -9.09536 -9.09391 -9.00433 -9.00271 Alpha occ. eigenvalues -- -9.00198 -8.99960 -8.99829 -8.99825 -8.99815 Alpha occ. eigenvalues -- -8.99424 -6.77578 -6.77427 -6.77427 -6.77288 Alpha occ. eigenvalues -- -6.77104 -6.76978 -6.68581 -6.68435 -6.68420 Alpha occ. eigenvalues -- -6.68345 -6.68274 -6.68198 -6.68166 -6.68098 Alpha occ. eigenvalues -- -6.68001 -6.67967 -6.67963 -6.67961 -6.67939 Alpha occ. eigenvalues -- -6.67928 -6.67813 -6.67806 -6.67804 -6.67685 Alpha occ. eigenvalues -- -6.67559 -6.67548 -6.67546 -6.67537 -6.67401 Alpha occ. eigenvalues -- -6.67141 -1.67589 -1.67331 -1.65523 -1.65352 Alpha occ. eigenvalues -- -1.41933 -1.40860 -1.25463 -1.25209 -1.22816 Alpha occ. eigenvalues -- -1.22513 -1.22214 -1.21700 -1.21070 -1.20305 Alpha occ. eigenvalues -- -1.19727 -1.19097 -1.18342 -1.17890 -1.11295 Alpha occ. eigenvalues -- -1.11023 -1.07859 -1.07224 -1.07022 -1.06580 Alpha occ. eigenvalues -- -1.05696 -1.05451 -1.04238 -1.03604 -1.03374 Alpha occ. eigenvalues -- -1.02077 -1.01328 -1.01099 -1.00545 -1.00214 Alpha occ. eigenvalues -- -0.99449 -0.98354 -0.96414 -0.95610 -0.95423 Alpha occ. eigenvalues -- -0.95240 -0.92584 -0.92220 -0.91531 -0.91227 Alpha occ. eigenvalues -- -0.87793 -0.87529 -0.87350 -0.86919 -0.83906 Alpha occ. eigenvalues -- -0.83140 -0.82323 -0.81218 -0.80685 -0.80265 Alpha occ. eigenvalues -- -0.78768 -0.78389 -0.78143 -0.77923 -0.76686 Alpha occ. eigenvalues -- -0.75986 -0.75463 -0.74900 -0.74174 -0.73926 Alpha occ. eigenvalues -- -0.73857 -0.73845 -0.73106 -0.72958 -0.72708 Alpha occ. eigenvalues -- -0.72531 -0.72062 -0.71134 -0.70554 -0.70463 Alpha occ. eigenvalues -- -0.70412 -0.69491 -0.68890 -0.68466 -0.68016 Alpha occ. eigenvalues -- -0.67751 -0.67586 -0.65428 -0.65374 -0.64953 Alpha occ. eigenvalues -- -0.63738 -0.63499 -0.63368 -0.63041 -0.62646 Alpha occ. eigenvalues -- -0.62386 -0.60349 -0.60060 -0.59861 -0.59785 Alpha occ. eigenvalues -- -0.59644 -0.59528 -0.59226 -0.58810 -0.58308 Alpha occ. eigenvalues -- -0.58122 -0.58110 -0.57942 -0.57555 -0.56915 Alpha occ. eigenvalues -- -0.56451 -0.56354 -0.55995 -0.55855 -0.55651 Alpha occ. eigenvalues -- -0.55340 -0.55229 -0.54847 -0.54555 -0.54400 Alpha occ. eigenvalues -- -0.54248 -0.54207 -0.53941 -0.53831 -0.53676 Alpha occ. eigenvalues -- -0.53156 -0.53061 -0.52925 -0.52358 -0.52290 Alpha occ. eigenvalues -- -0.52238 -0.51663 -0.50905 -0.49909 -0.49851 Alpha occ. eigenvalues -- -0.49194 -0.49063 -0.48699 -0.48441 -0.48221 Alpha occ. eigenvalues -- -0.47991 -0.47691 -0.47300 -0.46660 -0.46580 Alpha occ. eigenvalues -- -0.46168 -0.45934 -0.45590 -0.45500 -0.42413 Alpha occ. eigenvalues -- -0.41163 -0.39788 -0.38834 -0.38612 -0.37512 Alpha occ. eigenvalues -- -0.36764 -0.36325 -0.36057 -0.35686 -0.35398 Alpha occ. eigenvalues -- -0.35345 -0.35162 -0.34960 -0.34397 -0.32661 Alpha occ. eigenvalues -- -0.30573 -0.28049 -0.25720 -0.23290 Alpha virt. eigenvalues -- -0.02377 -0.00528 0.03854 0.04972 0.07145 Alpha virt. eigenvalues -- 0.09228 0.10420 0.12170 0.14592 0.14855 Alpha virt. eigenvalues -- 0.14969 0.15369 0.15729 0.16835 0.17849 Alpha virt. eigenvalues -- 0.18201 0.18515 0.18576 0.19197 0.19431 Alpha virt. eigenvalues -- 0.19610 0.19985 0.20301 0.20494 0.20581 Alpha virt. eigenvalues -- 0.21053 0.21908 0.22089 0.22764 0.23208 Alpha virt. eigenvalues -- 0.23833 0.23870 0.23886 0.24291 0.24446 Alpha virt. eigenvalues -- 0.24791 0.25177 0.25684 0.25865 0.26157 Alpha virt. eigenvalues -- 0.26571 0.26813 0.26873 0.27236 0.27333 Alpha virt. eigenvalues -- 0.27868 0.28061 0.28188 0.28239 0.28807 Alpha virt. eigenvalues -- 0.29013 0.29578 0.29720 0.30217 0.30409 Alpha virt. eigenvalues -- 0.31547 0.31652 0.31908 0.32459 0.33115 Alpha virt. eigenvalues -- 0.33514 0.33674 0.33941 0.34142 0.34308 Alpha virt. eigenvalues -- 0.34623 0.35012 0.35356 0.35678 0.36244 Alpha virt. eigenvalues -- 0.37341 0.37358 0.37417 0.37601 0.37833 Alpha virt. eigenvalues -- 0.38391 0.38906 0.39032 0.39155 0.39759 Alpha virt. eigenvalues -- 0.40116 0.40590 0.40824 0.41126 0.41234 Alpha virt. eigenvalues -- 0.42204 0.42907 0.43288 0.43735 0.43815 Alpha virt. eigenvalues -- 0.44259 0.44329 0.44958 0.45089 0.45731 Alpha virt. eigenvalues -- 0.46043 0.46548 0.46867 0.46916 0.47897 Alpha virt. eigenvalues -- 0.48134 0.48208 0.48242 0.48387 0.48824 Alpha virt. eigenvalues -- 0.49276 0.49658 0.49940 0.50255 0.50623 Alpha virt. eigenvalues -- 0.51403 0.52046 0.52260 0.52956 0.53166 Alpha virt. eigenvalues -- 0.53670 0.53756 0.53907 0.54033 0.54223 Alpha virt. eigenvalues -- 0.54642 0.54815 0.55357 0.55584 0.55711 Alpha virt. eigenvalues -- 0.56175 0.56523 0.57015 0.57407 0.58264 Alpha virt. eigenvalues -- 0.58832 0.59000 0.59687 0.59962 0.60549 Alpha virt. eigenvalues -- 0.60934 0.61527 0.61861 0.63026 0.63753 Alpha virt. eigenvalues -- 0.63797 0.64037 0.64340 0.65188 0.65548 Alpha virt. eigenvalues -- 0.65675 0.65906 0.66330 0.66952 0.67231 Alpha virt. eigenvalues -- 0.67809 0.68019 0.68340 0.68527 0.69141 Alpha virt. eigenvalues -- 0.69623 0.69816 0.70890 0.71286 0.71389 Alpha virt. eigenvalues -- 0.71907 0.72344 0.72666 0.73204 0.73496 Alpha virt. eigenvalues -- 0.73813 0.73827 0.74142 0.74389 0.74424 Alpha virt. eigenvalues -- 0.74663 0.75702 0.75931 0.76294 0.76712 Alpha virt. eigenvalues -- 0.77050 0.77618 0.78000 0.78159 0.78338 Alpha virt. eigenvalues -- 0.78699 0.78993 0.79139 0.79464 0.79580 Alpha virt. eigenvalues -- 0.79982 0.80573 0.80618 0.80759 0.81299 Alpha virt. eigenvalues -- 0.81523 0.82043 0.82389 0.82555 0.82931 Alpha virt. eigenvalues -- 0.83024 0.83392 0.83486 0.83561 0.84054 Alpha virt. eigenvalues -- 0.84409 0.84529 0.84716 0.85229 0.85618 Alpha virt. eigenvalues -- 0.85678 0.86289 0.86666 0.86822 0.87090 Alpha virt. eigenvalues -- 0.87394 0.87842 0.88042 0.88218 0.88680 Alpha virt. eigenvalues -- 0.89664 0.89811 0.89900 0.90075 0.90442 Alpha virt. eigenvalues -- 0.90468 0.90791 0.91397 0.91650 0.91803 Alpha virt. eigenvalues -- 0.91956 0.93508 0.94422 0.94594 0.94788 Alpha virt. eigenvalues -- 0.95177 0.95266 0.95695 0.95858 0.96863 Alpha virt. eigenvalues -- 0.97006 0.97307 0.97618 0.97700 0.98131 Alpha virt. eigenvalues -- 0.98454 0.98999 0.99715 0.99835 1.00774 Alpha virt. eigenvalues -- 1.01049 1.01150 1.01356 1.01784 1.01982 Alpha virt. eigenvalues -- 1.02269 1.02818 1.03126 1.03178 1.03532 Alpha virt. eigenvalues -- 1.03737 1.03801 1.04552 1.04676 1.04777 Alpha virt. eigenvalues -- 1.05180 1.05788 1.06547 1.07485 1.07795 Alpha virt. eigenvalues -- 1.07947 1.08032 1.08161 1.08516 1.09818 Alpha virt. eigenvalues -- 1.10766 1.11849 1.12259 1.12390 1.12569 Alpha virt. eigenvalues -- 1.12763 1.13211 1.13380 1.13661 1.13922 Alpha virt. eigenvalues -- 1.14140 1.14455 1.14616 1.14659 1.14928 Alpha virt. eigenvalues -- 1.16393 1.16765 1.17651 1.17724 1.18190 Alpha virt. eigenvalues -- 1.18504 1.19017 1.19066 1.19463 1.19542 Alpha virt. eigenvalues -- 1.20732 1.21115 1.21374 1.21648 1.21723 Alpha virt. eigenvalues -- 1.22186 1.22407 1.22920 1.22956 1.23156 Alpha virt. eigenvalues -- 1.23507 1.23991 1.24401 1.25051 1.25261 Alpha virt. eigenvalues -- 1.25829 1.26118 1.26996 1.27094 1.27461 Alpha virt. eigenvalues -- 1.27617 1.28830 1.29392 1.30064 1.30965 Alpha virt. eigenvalues -- 1.31827 1.32048 1.32336 1.33341 1.33996 Alpha virt. eigenvalues -- 1.34269 1.34998 1.35540 1.36680 1.37142 Alpha virt. eigenvalues -- 1.37941 1.38478 1.39152 1.39331 1.39915 Alpha virt. eigenvalues -- 1.40016 1.40292 1.41732 1.42853 1.43225 Alpha virt. eigenvalues -- 1.44085 1.44868 1.45602 1.45923 1.46462 Alpha virt. eigenvalues -- 1.47272 1.47664 1.48903 1.49514 1.50140 Alpha virt. eigenvalues -- 1.50574 1.50903 1.51434 1.52278 1.52618 Alpha virt. eigenvalues -- 1.53155 1.53835 1.54290 1.54374 1.54778 Alpha virt. eigenvalues -- 1.55202 1.56146 1.57739 1.57867 1.57887 Alpha virt. eigenvalues -- 1.59202 1.59494 1.60415 1.60885 1.61259 Alpha virt. eigenvalues -- 1.61756 1.62392 1.64743 1.65408 1.65820 Alpha virt. eigenvalues -- 1.65956 1.67817 1.68516 1.69824 1.70207 Alpha virt. eigenvalues -- 1.70576 1.71890 1.72380 1.73299 1.73762 Alpha virt. eigenvalues -- 1.73999 1.74273 1.74664 1.75366 1.77223 Alpha virt. eigenvalues -- 1.78100 1.79709 1.80753 1.80773 1.83004 Alpha virt. eigenvalues -- 1.83882 1.86282 1.86629 1.87067 1.87728 Alpha virt. eigenvalues -- 1.88467 1.90394 1.91511 1.93343 1.94145 Alpha virt. eigenvalues -- 1.95089 1.95810 1.99327 2.00082 2.00466 Alpha virt. eigenvalues -- 2.03412 2.22738 2.22966 2.59215 2.60852 Alpha virt. eigenvalues -- 2.84935 2.86604 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.505578 2 C -0.107440 3 C -0.537719 4 S 0.727036 5 H 0.297198 6 C 0.192748 7 C 0.298003 8 C 0.182883 9 C 0.297710 10 C 0.180207 11 C 0.192329 12 F -0.410218 13 F -0.409935 14 N -0.768206 15 N -0.767067 16 S 0.888890 17 C -0.534785 18 C -0.106256 19 S 0.724062 20 H 0.296053 21 C -0.503852 22 C -0.393307 23 C -0.152370 24 S 0.664245 25 C -0.128918 26 H 0.245277 27 C -0.437126 28 H 0.240296 29 C -0.434605 30 C -0.117327 31 S 0.569998 32 C -0.135828 33 H 0.231701 34 C -0.573350 35 H 0.221217 36 H 0.237530 37 C 0.081602 38 C -0.490355 39 H 0.191325 40 H 0.192244 41 H 0.176736 42 C 0.079421 43 C -0.488724 44 H 0.191819 45 H 0.175573 46 H 0.190841 47 C -0.393223 48 S 0.678045 49 C -0.155503 50 C -0.448553 51 C -0.133342 52 H 0.246341 53 C -0.427167 54 H 0.239403 55 S 0.650694 56 C -0.135796 57 C -0.406069 58 C -0.135842 59 H 0.237858 60 C -0.505304 61 H 0.244930 62 S 0.702766 63 C 0.086349 64 C -0.498975 65 C -0.099871 66 C -0.478754 67 C 0.222955 68 H 0.290471 69 H 0.186921 70 H 0.173686 71 H 0.191679 72 C 0.262413 73 C 0.153473 74 C 0.266500 75 F -0.407668 76 C 0.147633 77 N -0.760209 78 C 0.230088 79 F -0.406229 80 N -0.758931 81 S 0.898766 82 C -0.507186 83 C -0.068266 84 S 0.642310 85 H 0.285946 86 C 0.046539 87 C -0.614999 88 C -0.459686 89 H 0.234044 90 H 0.174560 91 H 0.168720 92 H 0.174507 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.505578 2 C 0.189758 3 C -0.537719 4 S 0.727036 6 C 0.192748 7 C 0.298003 8 C 0.182883 9 C 0.297710 10 C 0.180207 11 C 0.192329 12 F -0.410218 13 F -0.409935 14 N -0.768206 15 N -0.767067 16 S 0.888890 17 C -0.534785 18 C 0.189798 19 S 0.724062 21 C -0.503852 22 C -0.393307 23 C 0.092907 24 S 0.664245 25 C 0.111378 27 C -0.437126 29 C -0.434605 30 C 0.114375 31 S 0.569998 32 C 0.085389 34 C -0.335819 37 C 0.081602 38 C 0.069950 42 C 0.079421 43 C 0.069509 47 C -0.393223 48 S 0.678045 49 C 0.090838 50 C -0.448553 51 C 0.106061 53 C -0.427167 55 S 0.650694 56 C 0.102061 57 C -0.406069 58 C 0.109087 60 C -0.505304 62 S 0.702766 63 C 0.086349 64 C -0.498975 65 C 0.190600 66 C 0.073532 67 C 0.222955 72 C 0.262413 73 C 0.153473 74 C 0.266500 75 F -0.407668 76 C 0.147633 77 N -0.760209 78 C 0.230088 79 F -0.406229 80 N -0.758931 81 S 0.898766 82 C -0.507186 83 C 0.217680 84 S 0.642310 86 C 0.046539 87 C -0.380955 88 C 0.058100 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 252100.6666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0545 Y= -0.0513 Z= -0.6155 Tot= 0.6201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -332.7127 YY= -429.3999 ZZ= -467.1921 XY= 64.9219 XZ= 17.6363 YZ= -1.1491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.0555 YY= -19.6317 ZZ= -57.4238 XY= 64.9219 XZ= 17.6363 YZ= -1.1491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.6433 YYY= 14.1892 ZZZ= 5.5615 XYY= 64.6412 XXY= -475.1794 XXZ= 194.4535 XZZ= -76.7108 YZZ= 8.3195 YYZ= -15.8025 XYZ= -0.0830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268387.0689 YYYY= -11852.1400 ZZZZ= -1388.5343 XXXY= 5553.0680 XXXZ= 2210.8570 YYYX= 103.5207 YYYZ= 39.7271 ZZZX= -189.2099 ZZZY= 58.2289 XXYY= -56544.9932 XXZZ= -59237.3685 YYZZ= -2357.8978 XXYZ= 45.0773 YYXZ= 75.8584 ZZXY= 121.1440 N-N= 1.007624268243D+04 E-N=-3.534207866917D+04 KE= 6.426799383883D+03 1\1\GINC-C6-18\SP\RCIS-FC\6-31G\C48H26F4N4S10\VARUNI\07-May-2017\0\\# cis=(root=1)/6-31g geom=connectivity\\Title Card Required\\0,1\C\C,1,2 .31935831\C,2,1.39605127,1,81.28179153\S,1,1.74337628,2,77.24412753,3, -0.00123685,0\H,2,1.07773031,1,157.65057343,4,179.94917855,0\C,3,1.421 85143,2,127.28090122,1,-179.87545432,0\C,6,1.40710354,3,122.92809525,2 ,-179.98382037,0\C,6,1.44149787,3,123.07288286,2,0.13953063,0\C,7,1.37 298421,6,124.36499599,3,-179.71233293,0\C,8,1.4521482,6,121.56619233,3 ,179.7235696,0\C,9,1.40604336,7,124.41399292,6,-0.07704255,0\F,7,1.343 11661,6,119.25837124,3,0.26540106,0\F,9,1.34292407,7,116.28731915,6,-1 79.99611983,0\N,8,1.32160757,6,125.32452352,3,-0.20959671,0\N,10,1.322 63035,8,113.03182988,6,-179.91831838,0\S,15,1.64633142,10,107.87159212 ,8,-0.01479602,0\C,11,1.42570846,9,122.91526115,7,179.86660394,0\C,17, 1.39149864,11,127.34806085,9,179.97071708,0\S,17,1.75246949,11,123.452 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9,2,120.8362934,0\H,38,1.09279593,37,111.7961559,2,-118.5661242,0\H,38 ,1.08934143,37,109.91502428,2,1.11413523,0\C,21,1.39319079,19,111.0556 3324,17,-0.32049324,0\C,42,1.49957391,21,125.75716479,19,-179.90509824 ,0\H,43,1.09273739,42,111.81494583,21,62.12403851,0\H,43,1.08950283,42 ,109.90862576,21,-178.27203743,0\H,43,1.09258766,42,111.82165451,21,-5 8.49454362,0\C,1,1.42361887,37,130.45599354,2,179.88585793,0\S,47,1.75 058761,1,123.7673714,37,-1.60687803,0\C,47,1.38753219,1,126.7767657,37 ,178.76321788,0\C,48,1.7373159,47,92.33069226,1,179.89667882,0\C,50,1. 37945799,48,110.43686375,47,0.41387607,0\H,49,1.08098613,47,122.572475 34,1,-0.37216728,0\C,50,1.43496249,48,120.9463092,47,-179.77066288,0\H ,51,1.08139818,50,122.84299756,48,-179.57548319,0\S,53,1.74050319,50,1 21.10720878,48,-170.62341964,0\C,53,1.37493282,50,128.6253906,48,9.835 17567,0\C,55,1.74095127,53,92.24173611,50,-178.83840502,0\C,57,1.37468 251,55,110.11729421,53,-0.79368414,0\H,56,1.0814181,53,122.95074103,50 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29,67,179.90988794,0\N,76,1.32253655,73,112.48474674,67,179.98279745,0 \S,80,1.62154077,76,108.04931562,73,0.01846071,0\C,78,1.45876778,74,12 3.77697405,72,-179.96496441,0\C,82,1.37077036,78,127.54195588,74,-178. 90349755,0\S,82,1.74902003,78,122.60951419,74,1.20608856,0\H,83,1.0780 8446,82,122.27666387,78,0.02682984,0\C,83,1.42089518,82,114.24898578,7 8,-179.8905762,0\C,86,1.36033225,83,111.41671179,82,0.03145468,0\C,86, 1.49953854,83,123.61365465,82,-179.96018292,0\H,87,1.07966636,86,127.5 2943003,83,-179.97674762,0\H,88,1.09266783,86,111.08689207,83,59.80727 211,0\H,88,1.09034144,86,111.21238227,83,-179.95016396,0\H,88,1.092679 74,86,111.09353239,83,-59.70521675,0\\Version=EM64L-G09RevB.01\State=1 -A\HF=-6421.8424264\MP2=-6427.6712582\RMSD=5.553e-09\PG=C01 [X(C48H26F 4N4S10)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 4 hours 39 minutes 5.2 seconds. File lengths (MBytes): RWF= 580051 Int= 0 D2E= 0 Chk= 105 Scr= 1 Normal termination of Gaussian 09 at Sun May 7 02:14:19 2017.