Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----- Indan ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41289 -1.04777 -0.00038 H 2.50087 -1.04251 -0.00071 C 0.69819 0.15104 -0.0004 C -0.70061 0.13936 0.00001 C -1.39519 -1.07122 0.00044 C -0.68047 -2.27143 0.00051 C 0.71831 -2.25975 0.0001 H -2.48312 -1.08412 0.00075 H -1.21422 -3.21836 0.00089 H 1.26779 -3.19764 0.00017 C 1.24212 1.5635 -0.00106 C -0.0207 2.4786 0.00108 C -1.26805 1.54254 -0.00031 H 1.87734 1.74747 0.8751 H 1.87446 1.7476 -0.87927 H -0.02644 3.13505 -0.87435 H -0.02589 3.13135 0.87928 H -1.90572 1.71588 0.87623 H -1.90392 1.71605 -0.87814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412887 -1.047773 -0.000377 2 1 0 2.500873 -1.042506 -0.000708 3 6 0 0.698187 0.151040 -0.000397 4 6 0 -0.700612 0.139362 0.000014 5 6 0 -1.395194 -1.071219 0.000444 6 6 0 -0.680471 -2.271429 0.000512 7 6 0 0.718306 -2.259750 0.000102 8 1 0 -2.483116 -1.084124 0.000750 9 1 0 -1.214222 -3.218359 0.000890 10 1 0 1.267792 -3.197636 0.000166 11 6 0 1.242116 1.563500 -0.001055 12 6 0 -0.020695 2.478600 0.001076 13 6 0 -1.268051 1.542542 -0.000309 14 1 0 1.877337 1.747470 0.875099 15 1 0 1.874465 1.747598 -0.879273 16 1 0 -0.026435 3.135046 -0.874354 17 1 0 -0.025885 3.131347 0.879278 18 1 0 -1.905725 1.715876 0.876232 19 1 0 -1.903916 1.716054 -0.878142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087999 0.000000 3 C 1.395689 2.161997 0.000000 4 C 2.424080 3.412670 1.398847 0.000000 5 C 2.808179 3.896173 2.424079 1.395689 0.000000 6 C 2.424765 3.410455 2.787303 2.410875 1.396901 7 C 1.396901 2.158525 2.410874 2.787304 2.424765 8 H 3.896173 4.984163 3.412671 2.161999 1.087999 9 H 3.407806 4.305376 3.874294 3.396775 2.154753 10 H 2.154754 2.482956 3.396775 3.874296 3.407806 11 C 2.616851 2.894087 1.513573 2.408809 3.727888 12 C 3.806634 4.330878 2.436048 2.436047 3.806634 13 C 3.727889 4.570258 2.408810 1.513573 2.616851 14 H 2.965730 2.989950 2.169211 3.161899 4.406754 15 H 2.966414 2.991479 2.169113 3.160790 4.405712 16 H 4.509042 4.960090 3.192675 3.192673 4.509040 17 H 4.506540 4.957816 3.190664 3.190665 4.506542 18 H 4.406743 5.272173 3.161890 2.169206 2.965729 19 H 4.405723 5.270836 3.160798 2.169114 2.966412 6 7 8 9 10 6 C 0.000000 7 C 1.398826 0.000000 8 H 2.158523 3.410454 0.000000 9 H 1.086998 2.157219 2.482952 0.000000 10 H 2.157218 1.086998 4.305374 2.482101 0.000000 11 C 4.289875 3.858967 4.570260 5.375851 4.761205 12 C 4.795632 4.795632 4.330880 5.820639 5.820640 13 C 3.858967 4.289876 2.894091 4.761205 5.375852 14 H 4.843432 4.262251 5.272188 5.914510 5.058767 15 H 4.842964 4.262493 5.270826 5.914000 5.059329 16 H 5.515717 5.515718 4.960090 6.522472 6.522475 17 H 5.512777 5.512776 4.957822 6.519392 6.519392 18 H 4.262246 4.843423 2.989959 5.058762 5.914500 19 H 4.262496 4.842972 2.991475 5.059328 5.914009 11 12 13 14 15 11 C 0.000000 12 C 1.559520 0.000000 13 C 2.510254 1.559520 0.000000 14 H 1.097723 2.213819 3.271360 0.000000 15 H 1.097736 2.213823 3.269561 1.754374 0.000000 16 H 2.200370 1.094227 2.200372 2.934332 2.353393 17 H 2.200218 1.094232 2.200216 2.353166 2.935744 18 H 3.271353 2.213816 1.097724 3.783194 4.168050 19 H 3.269567 2.213825 1.097735 4.168059 3.778513 16 17 18 19 16 H 0.000000 17 H 1.753637 0.000000 18 H 2.934336 2.353161 0.000000 19 H 2.353400 2.935742 1.754375 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 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 1.059533 -1.404089 0.000377 2 1 0 1.063351 -2.492082 0.000708 3 6 0 -0.145205 -0.699424 0.000397 4 6 0 -0.145206 0.699424 -0.000014 5 6 0 1.059532 1.404089 -0.000444 6 6 0 2.265669 0.699413 -0.000512 7 6 0 2.265669 -0.699413 -0.000102 8 1 0 1.063354 2.492082 -0.000750 9 1 0 3.208108 1.241051 -0.000890 10 1 0 3.208110 -1.241050 -0.000166 11 6 0 -1.553075 -1.255127 0.001055 12 6 0 -2.478686 0.000000 -0.001076 13 6 0 -1.553076 1.255127 0.000309 14 1 0 -1.731734 -1.891862 -0.875099 15 1 0 -1.731887 -1.888991 0.879273 16 1 0 -3.135158 0.000258 0.874354 17 1 0 -3.131454 -0.000261 -0.879278 18 1 0 -1.731728 1.891332 -0.876232 19 1 0 -1.731891 1.889522 0.878142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5270807 1.4792855 1.0625702 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.002227606441 -2.653344183636 0.000712094980 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.002227606441 -2.653344183636 0.000712094980 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.002227606441 -2.653344183636 0.000712094980 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.002227606441 -2.653344183636 0.000712094980 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.009442100189 -4.709351627369 0.001338798483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.009442100189 -4.709351627369 0.001338798483 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.274398300316 -1.321718925961 0.000749976411 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -0.274398300316 -1.321718925961 0.000749976411 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -0.274398300316 -1.321718925961 0.000749976411 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.274398300316 -1.321718925961 0.000749976411 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -0.274400441536 1.321719441706 -0.000025933423 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -0.274400441536 1.321719441706 -0.000025933423 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -0.274400441536 1.321719441706 -0.000025933423 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -0.274400441536 1.321719441706 -0.000025933423 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.002226018994 2.653343989737 -0.000839105255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 2.002226018994 2.653343989737 -0.000839105255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 2.002226018994 2.653343989737 -0.000839105255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.002226018994 2.653343989737 -0.000839105255 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 4.281493061627 1.321698432146 -0.000967249115 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 4.281493061627 1.321698432146 -0.000967249115 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 4.281493061627 1.321698432146 -0.000967249115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 4.281493061627 1.321698432146 -0.000967249115 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 4.281494042043 -1.321698718833 -0.000193347663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 4.281494042043 -1.321698718833 -0.000193347663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 4.281494042043 -1.321698718833 -0.000193347663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 4.281494042043 -1.321698718833 -0.000193347663 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.009447737928 4.709351897764 -0.001417880957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.009447737928 4.709351897764 -0.001417880957 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.062445943882 2.345246457731 -0.001682377420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.062445943882 2.345246457731 -0.001682377420 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 6.062448964905 -2.345243849504 -0.000313271384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 6.062448964905 -2.345243849504 -0.000313271384 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.934885775504 -2.371846003303 0.001994434619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.934885775504 -2.371846003303 0.001994434619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.934885775504 -2.371846003303 0.001994434619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.934885775504 -2.371846003303 0.001994434619 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -4.684038518114 0.000000000000 -0.002033985326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -4.684038518114 0.000000000000 -0.002033985326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -4.684038518114 0.000000000000 -0.002033985326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -4.684038518114 0.000000000000 -0.002033985326 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.934887419722 2.371846845601 0.000583679567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.934887419722 2.371846845601 0.000583679567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.934887419722 2.371846845601 0.000583679567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.934887419722 2.371846845601 0.000583679567 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.272502972416 -3.575100603591 -1.653697231023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.272502972416 -3.575100603591 -1.653697231023 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -3.272791571666 -3.569675774483 1.661584824143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -3.272791571666 -3.569675774483 1.661584824143 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -5.924589865292 0.000487824809 1.652290063876 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -5.924589865292 0.000487824809 1.652290063876 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -5.917590764468 -0.000492824293 -1.661595186594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -5.917590764468 -0.000492824293 -1.661595186594 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -3.272492053441 3.574099106664 -1.655838900567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -3.272492053441 3.574099106664 -1.655838900567 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -3.272799163094 3.570678807926 1.659447772675 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -3.272799163094 3.570678807926 1.659447772675 0.1612777588D+00 0.1000000000D+01 There are 155 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) 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(RB+HF-LYP) = -348.986445102 A.U. after 14 cycles Convg = 0.3399D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 37 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 326 with in-core refinement. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18333 -10.18332 -10.18238 -10.18201 -10.18151 Alpha occ. eigenvalues -- -10.18139 -10.18092 -10.18039 -10.18030 -0.85850 Alpha occ. eigenvalues -- -0.79804 -0.74678 -0.70750 -0.68542 -0.60161 Alpha occ. eigenvalues -- -0.57405 -0.56367 -0.49446 -0.46616 -0.45436 Alpha occ. eigenvalues -- -0.44051 -0.40594 -0.39925 -0.39867 -0.36261 Alpha occ. eigenvalues -- -0.34341 -0.34186 -0.33258 -0.32272 -0.32139 Alpha occ. eigenvalues -- -0.23765 -0.22663 Alpha virt. eigenvalues -- 0.00244 0.01422 0.09690 0.10554 0.12459 Alpha virt. eigenvalues -- 0.13958 0.14626 0.15481 0.15660 0.18028 Alpha virt. eigenvalues -- 0.19048 0.20678 0.21388 0.22162 0.25301 Alpha virt. eigenvalues -- 0.26636 0.28531 0.33600 0.33755 0.35985 Alpha virt. eigenvalues -- 0.38649 0.50665 0.50759 0.51582 0.54305 Alpha virt. eigenvalues -- 0.54991 0.55786 0.57741 0.59212 0.59569 Alpha virt. eigenvalues -- 0.60520 0.61982 0.62608 0.63821 0.63984 Alpha virt. eigenvalues -- 0.65629 0.68133 0.70357 0.72622 0.72871 Alpha virt. eigenvalues -- 0.75420 0.77876 0.81345 0.82983 0.84253 Alpha virt. eigenvalues -- 0.84318 0.84336 0.86796 0.87674 0.87871 Alpha virt. eigenvalues -- 0.90904 0.92769 0.93615 0.95361 0.95621 Alpha virt. eigenvalues -- 0.96908 0.98466 1.04381 1.08714 1.12178 Alpha virt. eigenvalues -- 1.13555 1.18911 1.25255 1.27111 1.29264 Alpha virt. eigenvalues -- 1.37313 1.41163 1.44289 1.45984 1.49334 Alpha virt. eigenvalues -- 1.50904 1.60334 1.64660 1.71689 1.73826 Alpha virt. eigenvalues -- 1.77179 1.78781 1.80010 1.85926 1.87266 Alpha virt. eigenvalues -- 1.92535 1.92584 1.96280 1.97790 1.99667 Alpha virt. eigenvalues -- 2.00367 2.03751 2.06744 2.09197 2.11488 Alpha virt. eigenvalues -- 2.17606 2.19575 2.21670 2.22675 2.23231 Alpha virt. eigenvalues -- 2.28798 2.30687 2.33364 2.35638 2.46425 Alpha virt. eigenvalues -- 2.46673 2.53436 2.55862 2.59921 2.66773 Alpha virt. eigenvalues -- 2.67855 2.68359 2.76937 2.77327 2.80270 Alpha virt. eigenvalues -- 2.84840 2.94928 3.12806 3.43204 4.09535 Alpha virt. eigenvalues -- 4.12302 4.12635 4.19000 4.27408 4.34267 Alpha virt. eigenvalues -- 4.43943 4.59428 4.74660 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18333 -10.18332 -10.18238 -10.18201 -10.18151 1 1 C 1S 0.00569 -0.00434 -0.00459 0.13473 0.20857 2 2S 0.00019 -0.00030 -0.00026 0.00639 0.01002 3 2PX 0.00005 -0.00003 0.00001 0.00023 0.00018 4 2PY 0.00000 -0.00003 0.00002 -0.00015 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00047 0.00106 0.00040 0.00065 0.00305 7 3PX -0.00004 -0.00037 -0.00098 -0.00127 -0.00040 8 3PY 0.00078 0.00015 -0.00026 0.00002 0.00257 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00009 0.00008 -0.00153 -0.00234 11 4YY 0.00002 -0.00001 0.00002 -0.00144 -0.00221 12 4ZZ -0.00011 0.00002 0.00004 -0.00141 -0.00215 13 4XY -0.00005 0.00004 -0.00002 0.00006 0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00002 0.00000 -0.00007 -0.00013 -0.00004 17 2S 0.00035 -0.00004 -0.00008 0.00010 0.00083 18 3 C 1S 0.06053 -0.04593 -0.03097 0.68364 0.66395 19 2S 0.00262 -0.00229 -0.00149 0.03391 0.03361 20 2PX 0.00022 -0.00012 0.00005 -0.00008 -0.00003 21 2PY 0.00004 -0.00014 -0.00003 -0.00020 0.00031 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00398 -0.00251 -0.00229 -0.00827 -0.01743 24 3PX -0.00318 0.00222 0.00063 0.00104 -0.00115 25 3PY -0.00103 0.00231 0.00093 0.00117 -0.00426 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00080 0.00069 0.00032 -0.00647 -0.00593 28 4YY -0.00070 0.00061 0.00034 -0.00661 -0.00590 29 4ZZ -0.00078 0.00048 0.00031 -0.00661 -0.00620 30 4XY -0.00003 0.00010 -0.00002 -0.00009 -0.00013 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.06049 0.04598 -0.03097 0.68367 -0.66392 34 2S 0.00262 0.00229 -0.00149 0.03391 -0.03361 35 2PX 0.00022 0.00012 0.00005 -0.00008 0.00003 36 2PY -0.00004 -0.00014 0.00003 0.00020 0.00031 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00398 0.00252 -0.00229 -0.00827 0.01743 39 3PX -0.00318 -0.00222 0.00063 0.00104 0.00115 40 3PY 0.00103 0.00231 -0.00093 -0.00117 -0.00426 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00080 -0.00070 0.00032 -0.00647 0.00593 43 4YY -0.00070 -0.00061 0.00034 -0.00661 0.00590 44 4ZZ -0.00078 -0.00048 0.00031 -0.00661 0.00620 45 4XY 0.00003 0.00010 0.00002 0.00009 -0.00013 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00568 0.00434 -0.00459 0.13474 -0.20855 49 2S 0.00019 0.00030 -0.00026 0.00639 -0.01002 50 2PX 0.00005 0.00003 0.00001 0.00023 -0.00018 51 2PY 0.00000 -0.00003 -0.00002 0.00015 -0.00013 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00047 -0.00106 0.00040 0.00065 -0.00305 54 3PX -0.00004 0.00037 -0.00098 -0.00127 0.00040 55 3PY -0.00078 0.00015 0.00026 -0.00002 0.00257 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00011 -0.00009 0.00008 -0.00153 0.00234 58 4YY 0.00002 0.00001 0.00002 -0.00144 0.00221 59 4ZZ -0.00011 -0.00002 0.00004 -0.00141 0.00215 60 4XY 0.00005 0.00004 0.00002 -0.00006 0.00011 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.00047 0.00031 -0.00110 0.04921 -0.08126 64 2S -0.00010 -0.00010 -0.00005 0.00228 -0.00415 65 2PX 0.00006 0.00001 -0.00003 0.00004 -0.00005 66 2PY 0.00003 0.00000 -0.00002 0.00001 0.00009 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00002 0.00098 0.00064 0.00035 0.00405 69 3PX -0.00028 -0.00070 -0.00004 -0.00030 -0.00153 70 3PY -0.00012 -0.00048 0.00033 0.00017 -0.00124 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX 0.00001 0.00001 0.00002 -0.00044 0.00075 73 4YY -0.00002 -0.00001 0.00002 -0.00049 0.00077 74 4ZZ -0.00007 -0.00004 0.00002 -0.00053 0.00074 75 4XY -0.00001 -0.00001 -0.00001 0.00000 -0.00001 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00047 -0.00031 -0.00110 0.04921 0.08132 79 2S -0.00010 0.00010 -0.00005 0.00228 0.00416 80 2PX 0.00006 -0.00001 -0.00003 0.00004 0.00005 81 2PY -0.00003 0.00000 0.00002 -0.00001 0.00009 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00002 -0.00098 0.00064 0.00035 -0.00405 84 3PX -0.00029 0.00070 -0.00004 -0.00030 0.00153 85 3PY 0.00012 -0.00048 -0.00033 -0.00017 -0.00124 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00001 -0.00001 0.00002 -0.00044 -0.00075 88 4YY -0.00002 0.00001 0.00002 -0.00049 -0.00077 89 4ZZ -0.00008 0.00004 0.00002 -0.00053 -0.00074 90 4XY 0.00001 -0.00001 0.00001 0.00000 -0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 -0.00007 -0.00013 0.00004 94 2S 0.00035 0.00004 -0.00008 0.00010 -0.00083 95 9 H 1S 0.00002 0.00004 -0.00004 -0.00004 0.00009 96 2S 0.00020 0.00026 -0.00010 0.00017 0.00027 97 10 H 1S 0.00002 -0.00004 -0.00004 -0.00004 -0.00009 98 2S 0.00021 -0.00026 -0.00010 0.00017 -0.00027 99 11 C 1S 0.69389 -0.70037 -0.08910 -0.06413 -0.04501 100 2S 0.03529 -0.03556 -0.00504 -0.00355 -0.00228 101 2PX 0.00006 0.00001 0.00004 -0.00018 -0.00015 102 2PY -0.00005 -0.00008 -0.00004 -0.00012 -0.00013 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.01598 0.01454 0.00894 0.00483 0.00246 105 3PX -0.00115 0.00091 -0.00079 0.00128 0.00057 106 3PY -0.00186 0.00080 0.00259 0.00131 0.00102 107 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 108 4XX -0.00638 0.00639 0.00053 0.00029 0.00007 109 4YY -0.00632 0.00631 0.00044 0.00047 0.00026 110 4ZZ -0.00613 0.00615 0.00061 0.00048 0.00038 111 4XY 0.00004 -0.00001 0.00014 -0.00009 -0.00012 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.12899 0.00006 0.98413 0.03293 0.00000 115 2S 0.00583 0.00000 0.04990 0.00172 0.00000 116 2PX -0.00003 0.00000 0.00006 0.00001 0.00000 117 2PY 0.00000 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0.00000 -0.01165 0.30560 131 2PX 0.00023 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00158 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00042 0.00069 0.00000 0.00000 134 3S 0.00078 0.00000 0.00000 -0.03588 0.23609 135 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00024 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00031 0.00045 0.00000 0.00000 138 4XX 0.00002 0.00000 0.00000 -0.00118 -0.00505 139 4YY -0.00004 0.00000 0.00000 -0.00137 -0.00127 140 4ZZ -0.00002 0.00000 0.00000 -0.00144 0.00064 141 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 143 4YZ 0.00000 -0.00010 -0.00005 0.00000 0.00000 144 14 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 145 2S -0.00007 0.00007 0.00013 0.00000 0.00008 146 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 147 2S -0.00007 0.00007 0.00013 0.00000 0.00008 148 16 H 1S 0.00000 0.00392 0.00000 0.00000 -0.00012 149 2S 0.00000 0.00088 0.00000 0.00011 -0.00203 150 17 H 1S 0.00000 0.00390 0.00000 0.00000 -0.00012 151 2S 0.00000 0.00088 0.00000 0.00011 -0.00203 152 18 H 1S 0.00000 0.00001 0.00003 -0.00167 0.02764 153 2S -0.00007 0.00007 0.00013 -0.00063 0.01127 154 19 H 1S 0.00000 0.00001 0.00003 -0.00167 0.02764 155 2S -0.00007 0.00007 0.00013 -0.00063 0.01126 131 132 133 134 135 131 2PX 0.38148 132 2PY 0.00000 0.39784 133 2PZ 0.00000 0.00000 0.40704 134 3S 0.00000 0.00000 0.00000 0.35546 135 3PX 0.11431 0.00000 0.00000 0.00000 0.11267 136 3PY 0.00000 0.10828 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.10709 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00181 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00184 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00009 0.00001 145 2S 0.00000 0.00027 0.00002 0.00103 0.00005 146 15 H 1S 0.00000 0.00000 0.00000 0.00009 0.00001 147 2S 0.00000 0.00027 0.00002 0.00102 0.00005 148 16 H 1S -0.00022 -0.00013 -0.00010 -0.00157 -0.00225 149 2S -0.00295 -0.00217 -0.00136 -0.00477 -0.00604 150 17 H 1S -0.00022 -0.00013 -0.00010 -0.00157 -0.00224 151 2S -0.00293 -0.00217 -0.00138 -0.00476 -0.00603 152 18 H 1S 0.00269 0.03129 0.06318 0.02860 0.00200 153 2S 0.00169 0.01936 0.04080 0.00050 0.00200 154 19 H 1S 0.00270 0.03110 0.06335 0.02859 0.00201 155 2S 0.00170 0.01924 0.04092 0.00046 0.00201 136 137 138 139 140 136 3PY 0.09740 137 3PZ 0.00000 0.08810 138 4XX 0.00000 0.00000 0.00151 139 4YY 0.00000 0.00000 -0.00012 0.00070 140 4ZZ 0.00000 0.00000 -0.00021 0.00008 0.00105 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 145 2S 0.00211 0.00003 0.00001 -0.00002 0.00000 146 15 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 147 2S 0.00210 0.00003 0.00001 -0.00002 0.00000 148 16 H 1S -0.00053 -0.00095 0.00003 -0.00001 0.00000 149 2S -0.00267 -0.00314 0.00032 -0.00018 0.00003 150 17 H 1S -0.00053 -0.00096 0.00003 -0.00001 0.00000 151 2S -0.00267 -0.00318 0.00031 -0.00018 0.00004 152 18 H 1S 0.02192 0.04100 -0.00101 0.00016 0.00253 153 2S 0.02129 0.04069 -0.00207 0.00041 0.00244 154 19 H 1S 0.02180 0.04113 -0.00101 0.00015 0.00255 155 2S 0.02117 0.04082 -0.00207 0.00039 0.00246 141 142 143 144 145 141 4XY 0.00092 142 4XZ 0.00000 0.00055 143 4YZ 0.00000 0.00000 0.00176 144 14 H 1S 0.00000 0.00000 0.00000 0.21439 145 2S 0.00000 0.00000 -0.00001 0.11119 0.15140 146 15 H 1S 0.00000 0.00000 0.00000 -0.00049 -0.00777 147 2S 0.00000 0.00000 -0.00001 -0.00777 -0.02409 148 16 H 1S 0.00001 0.00002 0.00003 0.00000 0.00034 149 2S -0.00004 0.00009 0.00014 0.00032 0.00306 150 17 H 1S 0.00001 0.00002 0.00003 -0.00003 -0.00139 151 2S -0.00004 0.00009 0.00014 -0.00132 -0.00554 152 18 H 1S 0.00014 0.00024 0.00367 0.00000 0.00000 153 2S 0.00003 0.00007 0.00087 0.00000 0.00020 154 19 H 1S 0.00014 0.00024 0.00366 0.00000 0.00000 155 2S 0.00003 0.00007 0.00086 0.00000 -0.00019 146 147 148 149 150 146 15 H 1S 0.21439 147 2S 0.11119 0.15142 148 16 H 1S -0.00003 -0.00139 0.21477 149 2S -0.00132 -0.00553 0.11066 0.14610 150 17 H 1S 0.00000 0.00034 -0.00050 -0.00737 0.21477 151 2S 0.00032 0.00307 -0.00738 -0.02110 0.11065 152 18 H 1S 0.00000 0.00000 0.00000 0.00032 -0.00003 153 2S 0.00000 -0.00019 0.00034 0.00306 -0.00139 154 19 H 1S 0.00000 0.00001 -0.00003 -0.00132 0.00000 155 2S 0.00001 0.00021 -0.00139 -0.00553 0.00034 151 152 153 154 155 151 2S 0.14607 152 18 H 1S -0.00132 0.21439 153 2S -0.00554 0.11119 0.15140 154 19 H 1S 0.00032 -0.00049 -0.00777 0.21439 155 2S 0.00307 -0.00777 -0.02409 0.11119 0.15142 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70746 3 2PX 0.76059 4 2PY 0.74752 5 2PZ 0.57285 6 3S 0.53544 7 3PX 0.20285 8 3PY 0.22568 9 3PZ 0.43538 10 4XX 0.00098 11 4YY 0.01455 12 4ZZ -0.02450 13 4XY 0.01067 14 4XZ 0.00616 15 4YZ 0.00198 16 2 H 1S 0.53328 17 2S 0.34570 18 3 C 1S 1.99198 19 2S 0.71567 20 2PX 0.74785 21 2PY 0.75623 22 2PZ 0.56815 23 3S 0.46359 24 3PX 0.08484 25 3PY 0.13896 26 3PZ 0.40102 27 4XX 0.00521 28 4YY 0.00052 29 4ZZ -0.02329 30 4XY 0.01236 31 4XZ 0.00568 32 4YZ 0.00596 33 4 C 1S 1.99198 34 2S 0.71567 35 2PX 0.74785 36 2PY 0.75623 37 2PZ 0.56815 38 3S 0.46359 39 3PX 0.08484 40 3PY 0.13896 41 3PZ 0.40102 42 4XX 0.00521 43 4YY 0.00052 44 4ZZ -0.02329 45 4XY 0.01236 46 4XZ 0.00568 47 4YZ 0.00596 48 5 C 1S 1.99190 49 2S 0.70746 50 2PX 0.76059 51 2PY 0.74752 52 2PZ 0.57285 53 3S 0.53544 54 3PX 0.20285 55 3PY 0.22568 56 3PZ 0.43538 57 4XX 0.00098 58 4YY 0.01455 59 4ZZ -0.02450 60 4XY 0.01067 61 4XZ 0.00616 62 4YZ 0.00198 63 6 C 1S 1.99189 64 2S 0.70968 65 2PX 0.75097 66 2PY 0.75668 67 2PZ 0.56740 68 3S 0.52000 69 3PX 0.21613 70 3PY 0.17798 71 3PZ 0.43300 72 4XX 0.00952 73 4YY 0.00247 74 4ZZ -0.02444 75 4XY 0.01361 76 4XZ 0.00305 77 4YZ 0.00520 78 7 C 1S 1.99189 79 2S 0.70968 80 2PX 0.75097 81 2PY 0.75668 82 2PZ 0.56740 83 3S 0.52000 84 3PX 0.21613 85 3PY 0.17798 86 3PZ 0.43300 87 4XX 0.00952 88 4YY 0.00247 89 4ZZ -0.02444 90 4XY 0.01361 91 4XZ 0.00305 92 4YZ 0.00520 93 8 H 1S 0.53328 94 2S 0.34570 95 9 H 1S 0.53394 96 2S 0.34225 97 10 H 1S 0.53394 98 2S 0.34225 99 11 C 1S 1.99218 100 2S 0.68064 101 2PX 0.68250 102 2PY 0.70783 103 2PZ 0.71974 104 3S 0.59974 105 3PX 0.29049 106 3PY 0.30166 107 3PZ 0.34871 108 4XX -0.00439 109 4YY 0.00038 110 4ZZ 0.00539 111 4XY 0.00844 112 4XZ 0.00430 113 4YZ 0.01296 114 12 C 1S 1.99215 115 2S 0.68045 116 2PX 0.70633 117 2PY 0.66258 118 2PZ 0.72468 119 3S 0.59969 120 3PX 0.30077 121 3PY 0.25221 122 3PZ 0.34317 123 4XX 0.00017 124 4YY -0.00576 125 4ZZ 0.00572 126 4XY 0.00876 127 4XZ 0.01297 128 4YZ 0.00322 129 13 C 1S 1.99218 130 2S 0.68064 131 2PX 0.68250 132 2PY 0.70783 133 2PZ 0.71974 134 3S 0.59974 135 3PX 0.29049 136 3PY 0.30166 137 3PZ 0.34871 138 4XX -0.00439 139 4YY 0.00038 140 4ZZ 0.00539 141 4XY 0.00844 142 4XZ 0.00430 143 4YZ 0.01296 144 14 H 1S 0.52853 145 2S 0.32056 146 15 H 1S 0.52853 147 2S 0.32054 148 16 H 1S 0.53133 149 2S 0.32383 150 17 H 1S 0.53133 151 2S 0.32376 152 18 H 1S 0.52853 153 2S 0.32056 154 19 H 1S 0.52853 155 2S 0.32054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042899 0.355151 0.503176 -0.031366 -0.064849 -0.025979 2 H 0.355151 0.615181 -0.043590 0.004963 0.000709 0.004498 3 C 0.503176 -0.043590 4.703193 0.602335 -0.031366 -0.042364 4 C -0.031366 0.004963 0.602335 4.703194 0.503176 -0.012798 5 C -0.064849 0.000709 -0.031366 0.503176 5.042899 0.510480 6 C -0.025979 0.004498 -0.042364 -0.012798 0.510480 4.883130 7 C 0.510479 -0.047400 -0.012798 -0.042365 -0.025979 0.542736 8 H 0.000709 0.000022 0.004963 -0.043590 0.355151 -0.047400 9 H 0.004393 -0.000187 0.001106 0.002940 -0.039692 0.355661 10 H -0.039692 -0.005218 0.002940 0.001106 0.004393 -0.041349 11 C -0.083079 -0.007700 0.328073 -0.041894 0.014796 -0.000079 12 C 0.004374 0.000083 -0.044562 -0.044562 0.004374 -0.000258 13 C 0.014796 -0.000255 -0.041894 0.328073 -0.083079 0.006835 14 H -0.000329 0.001362 -0.028168 -0.001117 -0.000307 0.000034 15 H -0.000333 0.001354 -0.028145 -0.001140 -0.000307 0.000035 16 H -0.000112 -0.000001 0.002055 0.002055 -0.000112 0.000004 17 H -0.000112 -0.000001 0.002037 0.002037 -0.000112 0.000004 18 H -0.000307 0.000003 -0.001117 -0.028168 -0.000329 -0.000024 19 H -0.000307 0.000003 -0.001140 -0.028145 -0.000333 -0.000025 7 8 9 10 11 12 1 C 0.510479 0.000709 0.004393 -0.039692 -0.083079 0.004374 2 H -0.047400 0.000022 -0.000187 -0.005218 -0.007700 0.000083 3 C -0.012798 0.004963 0.001106 0.002940 0.328073 -0.044562 4 C -0.042365 -0.043590 0.002940 0.001106 -0.041894 -0.044562 5 C -0.025979 0.355151 -0.039692 0.004393 0.014796 0.004374 6 C 0.542736 -0.047400 0.355661 -0.041349 -0.000079 -0.000258 7 C 4.883131 0.004498 -0.041349 0.355661 0.006835 -0.000258 8 H 0.004498 0.615181 -0.005218 -0.000187 -0.000255 0.000083 9 H -0.041349 -0.005218 0.603890 -0.005196 0.000010 0.000003 10 H 0.355661 -0.000187 -0.005196 0.603890 -0.000163 0.000003 11 C 0.006835 -0.000255 0.000010 -0.000163 5.212335 0.351654 12 C -0.000258 0.000083 0.000003 0.000003 0.351654 5.037145 13 C -0.000079 -0.007700 -0.000163 0.000010 -0.098950 0.351654 14 H -0.000024 0.000003 0.000000 0.000000 0.361103 -0.030853 15 H -0.000025 0.000003 0.000000 0.000000 0.361062 -0.030874 16 H 0.000004 -0.000001 0.000000 0.000000 -0.030450 0.375395 17 H 0.000004 -0.000001 0.000000 0.000000 -0.030470 0.375456 18 H 0.000034 0.001362 0.000000 0.000000 0.003882 -0.030853 19 H 0.000035 0.001354 0.000000 0.000000 0.003869 -0.030874 13 14 15 16 17 18 1 C 0.014796 -0.000329 -0.000333 -0.000112 -0.000112 -0.000307 2 H -0.000255 0.001362 0.001354 -0.000001 -0.000001 0.000003 3 C -0.041894 -0.028168 -0.028145 0.002055 0.002037 -0.001117 4 C 0.328073 -0.001117 -0.001140 0.002055 0.002037 -0.028168 5 C -0.083079 -0.000307 -0.000307 -0.000112 -0.000112 -0.000329 6 C 0.006835 0.000034 0.000035 0.000004 0.000004 -0.000024 7 C -0.000079 -0.000024 -0.000025 0.000004 0.000004 0.000034 8 H -0.007700 0.000003 0.000003 -0.000001 -0.000001 0.001362 9 H -0.000163 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.098950 0.361103 0.361062 -0.030450 -0.030470 0.003882 12 C 0.351654 -0.030853 -0.030874 0.375395 0.375456 -0.030853 13 C 5.212335 0.003882 0.003869 -0.030450 -0.030470 0.361104 14 H 0.003882 0.588173 -0.040124 0.003723 -0.008275 0.000212 15 H 0.003869 -0.040124 0.588197 -0.008258 0.003739 -0.000202 16 H -0.030450 0.003723 -0.008258 0.582186 -0.036347 0.003723 17 H -0.030470 -0.008275 0.003739 -0.036347 0.582143 -0.008275 18 H 0.361104 0.000212 -0.000202 0.003723 -0.008275 0.588174 19 H 0.361062 -0.000202 0.000218 -0.008258 0.003738 -0.040124 19 1 C -0.000307 2 H 0.000003 3 C -0.001140 4 C -0.028145 5 C -0.000333 6 C -0.000025 7 C 0.000035 8 H 0.001354 9 H 0.000000 10 H 0.000000 11 C 0.003869 12 C -0.030874 13 C 0.361062 14 H -0.000202 15 H 0.000218 16 H -0.008258 17 H 0.003738 18 H -0.040124 19 H 0.588196 Mulliken atomic charges: 1 1 C -0.189514 2 H 0.121020 3 C 0.125266 4 C 0.125266 5 C -0.189514 6 C -0.133142 7 C -0.133142 8 H 0.121020 9 H 0.123802 10 H 0.123802 11 C -0.350579 12 C -0.287129 13 C -0.350579 14 H 0.150904 15 H 0.150931 16 H 0.144845 17 H 0.144905 18 H 0.150904 19 H 0.150931 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068493 2 H 0.000000 3 C 0.125266 4 C 0.125266 5 C -0.068494 6 C -0.009339 7 C -0.009340 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.048744 12 C 0.002621 13 C -0.048743 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001186 2 H 0.008935 3 C -0.002188 4 C -0.002187 5 C -0.001186 6 C -0.038605 7 C -0.038605 8 H 0.008935 9 H 0.006607 10 H 0.006607 11 C 0.122386 12 C 0.117449 13 C 0.122385 14 H -0.056312 15 H -0.056413 16 H -0.041965 17 H -0.041936 18 H -0.056312 19 H -0.056412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007749 2 H 0.000000 3 C -0.002188 4 C -0.002187 5 C 0.007749 6 C -0.031997 7 C -0.031997 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.009661 12 C 0.033548 13 C 0.009662 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5530 Y= 0.0000 Z= 0.0002 Tot= 0.5530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0282 YY= -49.9544 ZZ= -55.5381 XY= 0.0000 XZ= -0.0018 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8120 YY= 1.8859 ZZ= -3.6979 XY= 0.0000 XZ= -0.0018 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2976 YYY= 0.0000 ZZZ= 0.0021 XYY= 2.7902 XXY= 0.0000 XXZ= -0.0009 XZZ= -6.9843 YZZ= 0.0000 YYZ= -0.0031 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.3742 YYYY= -442.1404 ZZZZ= -77.4316 XXXY= 0.0001 XXXZ= -0.0147 YYYX= 0.0001 YYYZ= 0.0496 ZZZX= 0.0249 ZZZY= 0.0579 XXYY= -237.7237 XXZZ= -185.8569 YYZZ= -91.4696 XXYZ= 0.0154 YYXZ= 0.0095 ZZXY= 0.0000 N-N= 4.136584149142D+02 E-N=-1.634783184363D+03 KE= 3.455266846253D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18333 15.88373 2 (A)--O -10.18332 15.88469 3 (A)--O -10.18238 15.88689 4 (A)--O -10.18201 15.87445 5 (A)--O -10.18151 15.88249 6 (A)--O -10.18139 15.87340 7 (A)--O -10.18092 15.88141 8 (A)--O -10.18039 15.88359 9 (A)--O -10.18030 15.88970 10 (A)--O -0.85850 1.43880 11 (A)--O -0.79804 1.42288 12 (A)--O -0.74678 1.55045 13 (A)--O -0.70750 1.56863 14 (A)--O -0.68542 1.48257 15 (A)--O -0.60161 1.45256 16 (A)--O -0.57405 1.28030 17 (A)--O -0.56367 1.49168 18 (A)--O -0.49446 1.04084 19 (A)--O -0.46616 0.85837 20 (A)--O -0.45436 1.29833 21 (A)--O -0.44051 1.33450 22 (A)--O -0.40594 1.27234 23 (A)--O -0.39925 1.33975 24 (A)--O -0.39867 0.97816 25 (A)--O -0.36261 0.97241 26 (A)--O -0.34341 1.42119 27 (A)--O -0.34186 1.33268 28 (A)--O -0.33258 1.47860 29 (A)--O -0.32272 1.44122 30 (A)--O -0.32139 1.06019 31 (A)--O -0.23765 1.13481 32 (A)--O -0.22663 1.17173 33 (A)--V 0.00244 1.28886 34 (A)--V 0.01422 1.39338 35 (A)--V 0.09690 0.87819 36 (A)--V 0.10554 0.99145 37 (A)--V 0.12459 0.92966 38 (A)--V 0.13958 0.98058 39 (A)--V 0.14626 1.33146 40 (A)--V 0.15481 1.23724 41 (A)--V 0.15660 1.12849 42 (A)--V 0.18028 1.21983 43 (A)--V 0.19048 1.20092 44 (A)--V 0.20678 1.38124 45 (A)--V 0.21388 1.50553 46 (A)--V 0.22162 1.38788 47 (A)--V 0.25301 1.07487 48 (A)--V 0.26636 1.71782 49 (A)--V 0.28531 1.65610 50 (A)--V 0.33600 1.45233 51 (A)--V 0.33755 1.61253 52 (A)--V 0.35985 1.78909 53 (A)--V 0.38649 2.04914 54 (A)--V 0.50665 2.20163 55 (A)--V 0.50759 1.85504 56 (A)--V 0.51582 1.81401 57 (A)--V 0.54305 2.32008 58 (A)--V 0.54991 1.92964 59 (A)--V 0.55786 1.79268 60 (A)--V 0.57741 1.88747 61 (A)--V 0.59212 2.60122 62 (A)--V 0.59569 2.00178 63 (A)--V 0.60520 2.01912 64 (A)--V 0.61982 2.01408 65 (A)--V 0.62608 2.11547 66 (A)--V 0.63821 2.03488 67 (A)--V 0.63984 2.08015 68 (A)--V 0.65629 2.43733 69 (A)--V 0.68133 2.15999 70 (A)--V 0.70357 2.93625 71 (A)--V 0.72622 2.19490 72 (A)--V 0.72871 2.12370 73 (A)--V 0.75420 2.02386 74 (A)--V 0.77876 2.25743 75 (A)--V 0.81345 2.19906 76 (A)--V 0.82983 2.68293 77 (A)--V 0.84253 2.65424 78 (A)--V 0.84318 2.93843 79 (A)--V 0.84336 2.65685 80 (A)--V 0.86796 2.62619 81 (A)--V 0.87674 2.48951 82 (A)--V 0.87871 2.61148 83 (A)--V 0.90904 2.47949 84 (A)--V 0.92769 2.57804 85 (A)--V 0.93615 2.62323 86 (A)--V 0.95361 2.05004 87 (A)--V 0.95621 2.77822 88 (A)--V 0.96908 2.69888 89 (A)--V 0.98466 2.44442 90 (A)--V 1.04381 2.53150 91 (A)--V 1.08714 2.14208 92 (A)--V 1.12178 2.26721 93 (A)--V 1.13555 2.32724 94 (A)--V 1.18911 2.34751 95 (A)--V 1.25255 2.40857 96 (A)--V 1.27111 2.40468 97 (A)--V 1.29264 2.48564 98 (A)--V 1.37313 2.51323 99 (A)--V 1.41163 2.49149 100 (A)--V 1.44289 2.54123 101 (A)--V 1.45984 2.61234 102 (A)--V 1.49334 2.66437 103 (A)--V 1.50904 2.67703 104 (A)--V 1.60334 2.86296 105 (A)--V 1.64660 2.79334 106 (A)--V 1.71689 2.79595 107 (A)--V 1.73826 3.08922 108 (A)--V 1.77179 3.15298 109 (A)--V 1.78781 2.88458 110 (A)--V 1.80010 3.17482 111 (A)--V 1.85926 3.09336 112 (A)--V 1.87266 3.14771 113 (A)--V 1.92535 3.37803 114 (A)--V 1.92584 3.18791 115 (A)--V 1.96280 3.37353 116 (A)--V 1.97790 3.16454 117 (A)--V 1.99667 3.51875 118 (A)--V 2.00367 3.44958 119 (A)--V 2.03751 3.25992 120 (A)--V 2.06744 3.37233 121 (A)--V 2.09197 3.59403 122 (A)--V 2.11488 3.52912 123 (A)--V 2.17606 3.59673 124 (A)--V 2.19575 3.48178 125 (A)--V 2.21670 3.44809 126 (A)--V 2.22675 3.42050 127 (A)--V 2.23231 3.72176 128 (A)--V 2.28798 3.70575 129 (A)--V 2.30687 3.56566 130 (A)--V 2.33364 3.61176 131 (A)--V 2.35638 3.62730 132 (A)--V 2.46425 3.93855 133 (A)--V 2.46673 3.73962 134 (A)--V 2.53436 3.92477 135 (A)--V 2.55862 4.10217 136 (A)--V 2.59921 4.09484 137 (A)--V 2.66773 4.31717 138 (A)--V 2.67855 4.27569 139 (A)--V 2.68359 3.96442 140 (A)--V 2.76937 4.53604 141 (A)--V 2.77327 4.41620 142 (A)--V 2.80270 4.52047 143 (A)--V 2.84840 4.54807 144 (A)--V 2.94928 4.60323 145 (A)--V 3.12806 5.02209 146 (A)--V 3.43204 5.26120 147 (A)--V 4.09535 10.19861 148 (A)--V 4.12302 10.23567 149 (A)--V 4.12635 10.21250 150 (A)--V 4.19000 10.19952 151 (A)--V 4.27408 10.25699 152 (A)--V 4.34267 10.16098 153 (A)--V 4.43943 10.19952 154 (A)--V 4.59428 10.65248 155 (A)--V 4.74660 10.44340 Total kinetic energy from orbitals= 3.455266846252D+02 Exact polarizability: 113.456 0.000 97.364 -0.015 -0.015 46.689 Approx polarizability: 164.461 0.000 160.884 -0.028 -0.026 70.938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136183 -0.000164939 0.000002150 2 1 -0.000036751 0.000047268 0.000000774 3 6 0.000087363 0.000158164 -0.000003179 4 6 -0.000090042 0.000155881 -0.000002633 5 6 -0.000133544 -0.000167596 0.000002465 6 6 -0.000085835 0.000124131 -0.000000652 7 6 0.000083696 0.000125211 -0.000000445 8 1 0.000036108 0.000048260 0.000000669 9 1 0.000056067 -0.000043718 0.000000186 10 1 -0.000055233 -0.000044513 0.000000106 11 6 -0.000110896 -0.000134595 0.000009600 12 6 0.000001290 -0.000106819 -0.000010134 13 6 0.000113153 -0.000133134 0.000009979 14 1 0.000032818 0.000015364 0.000029541 15 1 0.000025772 0.000010538 -0.000039125 16 1 -0.000000465 0.000048401 -0.000011307 17 1 -0.000000373 0.000036804 0.000021908 18 1 -0.000033434 0.000015024 0.000029355 19 1 -0.000025877 0.000010267 -0.000039258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167596 RMS 0.000073208 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000136( 1) -0.000165( 20) 0.000002( 39) 2 H -0.000037( 2) 0.000047( 21) 0.000001( 40) 3 C 0.000087( 3) 0.000158( 22) -0.000003( 41) 4 C -0.000090( 4) 0.000156( 23) -0.000003( 42) 5 C -0.000134( 5) -0.000168( 24) 0.000002( 43) 6 C -0.000086( 6) 0.000124( 25) -0.000001( 44) 7 C 0.000084( 7) 0.000125( 26) 0.000000( 45) 8 H 0.000036( 8) 0.000048( 27) 0.000001( 46) 9 H 0.000056( 9) -0.000044( 28) 0.000000( 47) 10 H -0.000055( 10) -0.000045( 29) 0.000000( 48) 11 C -0.000111( 11) -0.000135( 30) 0.000010( 49) 12 C 0.000001( 12) -0.000107( 31) -0.000010( 50) 13 C 0.000113( 13) -0.000133( 32) 0.000010( 51) 14 H 0.000033( 14) 0.000015( 33) 0.000030( 52) 15 H 0.000026( 15) 0.000011( 34) -0.000039( 53) 16 H 0.000000( 16) 0.000048( 35) -0.000011( 54) 17 H 0.000000( 17) 0.000037( 36) 0.000022( 55) 18 H -0.000033( 18) 0.000015( 37) 0.000029( 56) 19 H -0.000026( 19) 0.000010( 38) -0.000039( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000167596 RMS 0.000073208 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149142 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.987058900 A.U. after 9 cycles Convg = 0.8399D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18519 -10.18466 -10.18318 -10.18302 -10.18263 Alpha occ. eigenvalues -- -10.18224 -10.18001 -10.18001 -10.17675 -0.85919 Alpha occ. eigenvalues -- -0.79797 -0.74801 -0.70737 -0.68444 -0.60202 Alpha occ. eigenvalues -- -0.57223 -0.56563 -0.49579 -0.46211 -0.45602 Alpha occ. eigenvalues -- -0.44248 -0.40805 -0.40074 -0.39541 -0.36198 Alpha occ. eigenvalues -- -0.34120 -0.33925 -0.33260 -0.32347 -0.31964 Alpha occ. eigenvalues -- -0.24007 -0.22809 Alpha virt. eigenvalues -- 0.00046 0.01196 0.09833 0.10511 0.13012 Alpha virt. eigenvalues -- 0.14028 0.14620 0.15410 0.15515 0.17902 Alpha virt. eigenvalues -- 0.19320 0.20561 0.21482 0.22330 0.25931 Alpha virt. eigenvalues -- 0.26520 0.28506 0.33553 0.33572 0.35910 Alpha virt. eigenvalues -- 0.38675 0.50647 0.50727 0.51722 0.54369 Alpha virt. eigenvalues -- 0.54830 0.55880 0.57785 0.58930 0.59389 Alpha virt. eigenvalues -- 0.60263 0.61535 0.62323 0.63716 0.64055 Alpha virt. eigenvalues -- 0.66156 0.67863 0.70539 0.72855 0.72888 Alpha virt. eigenvalues -- 0.75469 0.78015 0.81418 0.82988 0.83810 Alpha virt. eigenvalues -- 0.83953 0.84599 0.87443 0.87560 0.88225 Alpha virt. eigenvalues -- 0.90838 0.92731 0.93850 0.95637 0.96166 Alpha virt. eigenvalues -- 0.96571 0.98232 1.04200 1.08875 1.11878 Alpha virt. eigenvalues -- 1.13299 1.18711 1.25355 1.26883 1.29232 Alpha virt. eigenvalues -- 1.37394 1.41037 1.44014 1.45677 1.49037 Alpha virt. eigenvalues -- 1.50602 1.60556 1.64819 1.71818 1.73910 Alpha virt. eigenvalues -- 1.77412 1.78864 1.79820 1.86006 1.87251 Alpha virt. eigenvalues -- 1.92186 1.92516 1.96555 1.97945 1.99528 Alpha virt. eigenvalues -- 2.00378 2.04014 2.07039 2.09068 2.11576 Alpha virt. eigenvalues -- 2.17448 2.19759 2.21637 2.22414 2.23151 Alpha virt. eigenvalues -- 2.28806 2.30532 2.33538 2.35531 2.46568 Alpha virt. eigenvalues -- 2.46643 2.53798 2.56142 2.59683 2.66623 Alpha virt. eigenvalues -- 2.68097 2.68168 2.76750 2.77159 2.80040 Alpha virt. eigenvalues -- 2.84787 2.94795 3.12682 3.42997 4.09290 Alpha virt. eigenvalues -- 4.12272 4.12401 4.19219 4.27511 4.34098 Alpha virt. eigenvalues -- 4.43809 4.59817 4.74528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043615 0.354446 0.502716 -0.032259 -0.064234 -0.026172 2 H 0.354446 0.616686 -0.042111 0.005000 0.000715 0.004487 3 C 0.502716 -0.042111 4.703480 0.602076 -0.032259 -0.041973 4 C -0.032259 0.005000 0.602076 4.703481 0.502716 -0.013269 5 C -0.064234 0.000715 -0.032259 0.502716 5.043616 0.510335 6 C -0.026172 0.004487 -0.041973 -0.013269 0.510335 4.887777 7 C 0.510335 -0.048688 -0.013269 -0.041973 -0.026172 0.543509 8 H 0.000715 0.000023 0.005000 -0.042111 0.354446 -0.048688 9 H 0.004489 -0.000190 0.001103 0.002992 -0.040268 0.353733 10 H -0.040268 -0.005312 0.002992 0.001103 0.004489 -0.043059 11 C -0.081703 -0.007569 0.329378 -0.042557 0.014573 -0.000014 12 C 0.004426 0.000082 -0.044353 -0.044353 0.004426 -0.000259 13 C 0.014573 -0.000254 -0.042557 0.329378 -0.081703 0.006727 14 H -0.000432 0.001352 -0.028513 -0.001049 -0.000307 0.000033 15 H -0.000436 0.001343 -0.028490 -0.001074 -0.000308 0.000033 16 H -0.000115 -0.000001 0.002043 0.002043 -0.000115 0.000004 17 H -0.000115 -0.000001 0.002026 0.002026 -0.000115 0.000004 18 H -0.000307 0.000003 -0.001050 -0.028513 -0.000432 -0.000023 19 H -0.000308 0.000003 -0.001074 -0.028489 -0.000436 -0.000023 7 8 9 10 11 12 1 C 0.510335 0.000715 0.004489 -0.040268 -0.081703 0.004426 2 H -0.048688 0.000023 -0.000190 -0.005312 -0.007569 0.000082 3 C -0.013269 0.005000 0.001103 0.002992 0.329378 -0.044353 4 C -0.041973 -0.042111 0.002992 0.001103 -0.042557 -0.044353 5 C -0.026172 0.354446 -0.040268 0.004489 0.014573 0.004426 6 C 0.543509 -0.048688 0.353733 -0.043059 -0.000014 -0.000259 7 C 4.887778 0.004487 -0.043059 0.353733 0.006727 -0.000259 8 H 0.004487 0.616686 -0.005312 -0.000190 -0.000254 0.000082 9 H -0.043059 -0.005312 0.619190 -0.005423 0.000010 0.000003 10 H 0.353733 -0.000190 -0.005423 0.619190 -0.000166 0.000003 11 C 0.006727 -0.000254 0.000010 -0.000166 5.208206 0.351106 12 C -0.000259 0.000082 0.000003 0.000003 0.351106 5.034345 13 C -0.000014 -0.007569 -0.000166 0.000010 -0.097529 0.351106 14 H -0.000023 0.000003 0.000000 0.000000 0.362253 -0.030521 15 H -0.000023 0.000003 0.000000 0.000000 0.362214 -0.030542 16 H 0.000004 -0.000001 0.000000 0.000000 -0.030421 0.377215 17 H 0.000004 -0.000001 0.000000 0.000000 -0.030444 0.377268 18 H 0.000033 0.001352 0.000000 0.000000 0.003883 -0.030521 19 H 0.000033 0.001343 0.000000 0.000000 0.003871 -0.030542 13 14 15 16 17 18 1 C 0.014573 -0.000432 -0.000436 -0.000115 -0.000115 -0.000307 2 H -0.000254 0.001352 0.001343 -0.000001 -0.000001 0.000003 3 C -0.042557 -0.028513 -0.028490 0.002043 0.002026 -0.001050 4 C 0.329378 -0.001049 -0.001074 0.002043 0.002026 -0.028513 5 C -0.081703 -0.000307 -0.000308 -0.000115 -0.000115 -0.000432 6 C 0.006727 0.000033 0.000033 0.000004 0.000004 -0.000023 7 C -0.000014 -0.000023 -0.000023 0.000004 0.000004 0.000033 8 H -0.007569 0.000003 0.000003 -0.000001 -0.000001 0.001352 9 H -0.000166 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.097529 0.362253 0.362214 -0.030421 -0.030444 0.003883 12 C 0.351106 -0.030521 -0.030542 0.377215 0.377268 -0.030521 13 C 5.208205 0.003883 0.003871 -0.030421 -0.030444 0.362253 14 H 0.003883 0.582759 -0.039067 0.003633 -0.008109 0.000194 15 H 0.003871 -0.039067 0.582780 -0.008093 0.003648 -0.000194 16 H -0.030421 0.003633 -0.008093 0.571371 -0.034762 0.003633 17 H -0.030444 -0.008109 0.003648 -0.034762 0.571372 -0.008109 18 H 0.362253 0.000194 -0.000194 0.003633 -0.008109 0.582760 19 H 0.362214 -0.000194 0.000200 -0.008093 0.003648 -0.039067 19 1 C -0.000308 2 H 0.000003 3 C -0.001074 4 C -0.028489 5 C -0.000436 6 C -0.000023 7 C 0.000033 8 H 0.001343 9 H 0.000000 10 H 0.000000 11 C 0.003871 12 C -0.030542 13 C 0.362214 14 H -0.000194 15 H 0.000200 16 H -0.008093 17 H 0.003648 18 H -0.039067 19 H 0.582779 Mulliken atomic charges: 1 1 C -0.188966 2 H 0.119985 3 C 0.124833 4 C 0.124833 5 C -0.188967 6 C -0.133162 7 C -0.133162 8 H 0.119985 9 H 0.112897 10 H 0.112897 11 C -0.351562 12 C -0.288709 13 C -0.351562 14 H 0.154105 15 H 0.154134 16 H 0.152077 17 H 0.152105 18 H 0.154105 19 H 0.154134 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068981 2 H 0.000000 3 C 0.124833 4 C 0.124833 5 C -0.068982 6 C -0.020264 7 C -0.020265 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.043324 12 C 0.015473 13 C -0.043323 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001436 2 H 0.007919 3 C 0.002729 4 C 0.002729 5 C -0.001435 6 C -0.040483 7 C -0.040483 8 H 0.007918 9 H -0.002595 10 H -0.002595 11 C 0.115263 12 C 0.114593 13 C 0.115262 14 H -0.051810 15 H -0.051906 16 H -0.034978 17 H -0.034977 18 H -0.051810 19 H -0.051904 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006483 2 H 0.000000 3 C 0.002729 4 C 0.002729 5 C 0.006483 6 C -0.043079 7 C -0.043078 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.011548 12 C 0.044638 13 C 0.011548 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1131.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0982 Y= 0.0000 Z= 0.0003 Tot= 1.0982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2439 YY= -49.9411 ZZ= -55.4793 XY= 0.0000 XZ= -0.0018 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6442 YY= 1.9470 ZZ= -3.5912 XY= 0.0000 XZ= -0.0018 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6339 YYY= 0.0000 ZZZ= 0.0022 XYY= 1.6966 XXY= 0.0000 XXZ= 0.0000 XZZ= -7.4753 YZZ= 0.0000 YYZ= -0.0030 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.2009 YYYY= -441.9923 ZZZZ= -77.2249 XXXY= 0.0001 XXXZ= -0.0153 YYYX= 0.0001 YYYZ= 0.0497 ZZZX= 0.0253 ZZZY= 0.0578 XXYY= -238.3242 XXZZ= -185.5004 YYZZ= -91.2868 XXYZ= 0.0156 YYXZ= 0.0095 ZZXY= 0.0000 N-N= 4.136584149142D+02 E-N=-1.634780710541D+03 KE= 3.455272580370D+02 Exact polarizability: 113.579 0.000 97.396 -0.015 -0.015 46.573 Approx polarizability: 164.618 0.000 160.955 -0.028 -0.026 70.782 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269431 -0.000047389 -0.000002235 2 1 -0.000154317 0.000009511 -0.000000727 3 6 -0.000334829 -0.000664128 0.000004125 4 6 -0.000334030 0.000664186 0.000003230 5 6 0.000269835 0.000047524 -0.000002494 6 6 -0.000158280 -0.000170395 0.000000733 7 6 -0.000157946 0.000170453 0.000000384 8 1 -0.000154701 -0.000009665 -0.000000638 9 1 0.000252593 0.000107815 -0.000000329 10 1 0.000252460 -0.000107912 -0.000000154 11 6 -0.000004194 0.000203100 -0.000010138 12 6 -0.000195089 -0.000000399 0.000009814 13 6 -0.000003783 -0.000203123 -0.000010450 14 1 0.000063618 0.000015397 0.000057801 15 1 0.000068871 0.000022179 -0.000048261 16 1 0.000089358 -0.000000010 -0.000230822 17 1 0.000098890 0.000000137 0.000220247 18 1 0.000063406 -0.000014982 0.000058015 19 1 0.000068707 -0.000022300 -0.000048100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664186 RMS 0.000179349 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149142 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.986236464 A.U. after 9 cycles Convg = 0.8602D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18807 -10.18663 -10.18662 -10.18110 -10.18057 Alpha occ. eigenvalues -- -10.17819 -10.17814 -10.17740 -10.17691 -0.85805 Alpha occ. eigenvalues -- -0.79811 -0.74575 -0.70762 -0.68631 -0.60151 Alpha occ. eigenvalues -- -0.57563 -0.56175 -0.49326 -0.47031 -0.45272 Alpha occ. eigenvalues -- -0.43860 -0.40396 -0.40196 -0.39783 -0.36386 Alpha occ. eigenvalues -- -0.34567 -0.34532 -0.33152 -0.32261 -0.32163 Alpha occ. eigenvalues -- -0.23526 -0.22510 Alpha virt. eigenvalues -- 0.00437 0.01642 0.09142 0.10930 0.11904 Alpha virt. eigenvalues -- 0.13733 0.14609 0.15465 0.15874 0.18030 Alpha virt. eigenvalues -- 0.18856 0.20981 0.21348 0.22020 0.24676 Alpha virt. eigenvalues -- 0.26723 0.28536 0.33648 0.33956 0.36080 Alpha virt. eigenvalues -- 0.38629 0.50677 0.50772 0.51392 0.54227 Alpha virt. eigenvalues -- 0.55183 0.55633 0.57740 0.59494 0.59766 Alpha virt. eigenvalues -- 0.60767 0.62428 0.62832 0.63651 0.64254 Alpha virt. eigenvalues -- 0.65115 0.68389 0.70183 0.72370 0.72880 Alpha virt. eigenvalues -- 0.75372 0.77736 0.81285 0.82938 0.83900 Alpha virt. eigenvalues -- 0.84708 0.84808 0.86152 0.87518 0.87844 Alpha virt. eigenvalues -- 0.90767 0.93003 0.93350 0.95071 0.95090 Alpha virt. eigenvalues -- 0.97280 0.98717 1.04558 1.08550 1.12474 Alpha virt. eigenvalues -- 1.13814 1.19117 1.25162 1.27336 1.29293 Alpha virt. eigenvalues -- 1.37227 1.41289 1.44563 1.46285 1.49633 Alpha virt. eigenvalues -- 1.51205 1.60116 1.64496 1.71555 1.73734 Alpha virt. eigenvalues -- 1.76937 1.78695 1.80196 1.85846 1.87263 Alpha virt. eigenvalues -- 1.92667 1.92874 1.96008 1.97629 1.99803 Alpha virt. eigenvalues -- 2.00349 2.03483 2.06443 2.09325 2.11407 Alpha virt. eigenvalues -- 2.17767 2.19383 2.21704 2.22935 2.23307 Alpha virt. eigenvalues -- 2.28796 2.30844 2.33184 2.35749 2.46282 Alpha virt. eigenvalues -- 2.46703 2.53076 2.55577 2.60152 2.66927 Alpha virt. eigenvalues -- 2.67606 2.68551 2.77125 2.77499 2.80500 Alpha virt. eigenvalues -- 2.84895 2.95063 3.12930 3.43410 4.09742 Alpha virt. eigenvalues -- 4.12342 4.12865 4.18797 4.27299 4.34435 Alpha virt. eigenvalues -- 4.44081 4.59039 4.74793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042530 0.355854 0.503448 -0.030487 -0.065446 -0.025789 2 H 0.355854 0.613672 -0.045066 0.004926 0.000704 0.004510 3 C 0.503448 -0.045066 4.703438 0.602471 -0.030486 -0.042758 4 C -0.030487 0.004926 0.602471 4.703439 0.503447 -0.012329 5 C -0.065446 0.000704 -0.030486 0.503447 5.042530 0.510486 6 C -0.025789 0.004510 -0.042758 -0.012329 0.510486 4.878826 7 C 0.510486 -0.046118 -0.012328 -0.042758 -0.025789 0.541952 8 H 0.000704 0.000022 0.004926 -0.045066 0.355854 -0.046118 9 H 0.004301 -0.000183 0.001107 0.002889 -0.039115 0.357351 10 H -0.039115 -0.005128 0.002889 0.001107 0.004301 -0.039701 11 C -0.084485 -0.007832 0.326450 -0.041199 0.015026 -0.000146 12 C 0.004320 0.000084 -0.044752 -0.044752 0.004320 -0.000256 13 C 0.015026 -0.000256 -0.041199 0.326450 -0.084485 0.006946 14 H -0.000224 0.001374 -0.027815 -0.001185 -0.000306 0.000036 15 H -0.000228 0.001365 -0.027793 -0.001207 -0.000307 0.000036 16 H -0.000108 -0.000001 0.002064 0.002064 -0.000108 0.000004 17 H -0.000109 -0.000001 0.002047 0.002047 -0.000109 0.000004 18 H -0.000306 0.000003 -0.001185 -0.027815 -0.000224 -0.000025 19 H -0.000307 0.000003 -0.001206 -0.027793 -0.000228 -0.000026 7 8 9 10 11 12 1 C 0.510486 0.000704 0.004301 -0.039115 -0.084485 0.004320 2 H -0.046118 0.000022 -0.000183 -0.005128 -0.007832 0.000084 3 C -0.012328 0.004926 0.001107 0.002889 0.326450 -0.044752 4 C -0.042758 -0.045066 0.002889 0.001107 -0.041199 -0.044752 5 C -0.025789 0.355854 -0.039115 0.004301 0.015026 0.004320 6 C 0.541952 -0.046118 0.357351 -0.039701 -0.000146 -0.000256 7 C 4.878826 0.004510 -0.039701 0.357351 0.006946 -0.000256 8 H 0.004510 0.613672 -0.005128 -0.000183 -0.000256 0.000084 9 H -0.039701 -0.005128 0.589037 -0.004979 0.000009 0.000003 10 H 0.357351 -0.000183 -0.004979 0.589037 -0.000160 0.000003 11 C 0.006946 -0.000256 0.000009 -0.000160 5.217154 0.352045 12 C -0.000256 0.000084 0.000003 0.000003 0.352045 5.040506 13 C -0.000146 -0.007832 -0.000160 0.000009 -0.100428 0.352045 14 H -0.000025 0.000003 0.000000 0.000000 0.359882 -0.031189 15 H -0.000026 0.000003 0.000000 0.000000 0.359839 -0.031210 16 H 0.000004 -0.000001 0.000000 0.000000 -0.030470 0.373422 17 H 0.000004 -0.000001 0.000000 0.000000 -0.030487 0.373492 18 H 0.000036 0.001374 0.000000 0.000000 0.003880 -0.031189 19 H 0.000036 0.001365 0.000000 0.000000 0.003866 -0.031209 13 14 15 16 17 18 1 C 0.015026 -0.000224 -0.000228 -0.000108 -0.000109 -0.000306 2 H -0.000256 0.001374 0.001365 -0.000001 -0.000001 0.000003 3 C -0.041199 -0.027815 -0.027793 0.002064 0.002047 -0.001185 4 C 0.326450 -0.001185 -0.001207 0.002064 0.002047 -0.027815 5 C -0.084485 -0.000306 -0.000307 -0.000108 -0.000109 -0.000224 6 C 0.006946 0.000036 0.000036 0.000004 0.000004 -0.000025 7 C -0.000146 -0.000025 -0.000026 0.000004 0.000004 0.000036 8 H -0.007832 0.000003 0.000003 -0.000001 -0.000001 0.001374 9 H -0.000160 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.100428 0.359882 0.359839 -0.030470 -0.030487 0.003880 12 C 0.352045 -0.031189 -0.031210 0.373422 0.373492 -0.031189 13 C 5.217153 0.003880 0.003866 -0.030470 -0.030487 0.359883 14 H 0.003880 0.593675 -0.041215 0.003813 -0.008439 0.000231 15 H 0.003866 -0.041215 0.593701 -0.008422 0.003829 -0.000210 16 H -0.030470 0.003813 -0.008422 0.593212 -0.037965 0.003813 17 H -0.030487 -0.008439 0.003829 -0.037965 0.593124 -0.008440 18 H 0.359883 0.000231 -0.000210 0.003813 -0.008440 0.593675 19 H 0.359839 -0.000210 0.000237 -0.008422 0.003829 -0.041215 19 1 C -0.000307 2 H 0.000003 3 C -0.001206 4 C -0.027793 5 C -0.000228 6 C -0.000026 7 C 0.000036 8 H 0.001365 9 H 0.000000 10 H 0.000000 11 C 0.003866 12 C -0.031209 13 C 0.359839 14 H -0.000210 15 H 0.000237 16 H -0.008422 17 H 0.003829 18 H -0.041215 19 H 0.593700 Mulliken atomic charges: 1 1 C -0.190064 2 H 0.122067 3 C 0.125750 4 C 0.125750 5 C -0.190064 6 C -0.133002 7 C -0.133002 8 H 0.122067 9 H 0.134568 10 H 0.134568 11 C -0.349635 12 C -0.285511 13 C -0.349634 14 H 0.147714 15 H 0.147741 16 H 0.137570 17 H 0.137662 18 H 0.147715 19 H 0.147741 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067997 2 H 0.000000 3 C 0.125750 4 C 0.125750 5 C -0.067997 6 C 0.001566 7 C 0.001566 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.054180 12 C -0.010278 13 C -0.054179 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000935 2 H 0.009978 3 C -0.007095 4 C -0.007095 5 C -0.000935 6 C -0.036670 7 C -0.036670 8 H 0.009978 9 H 0.015722 10 H 0.015722 11 C 0.129474 12 C 0.120386 13 C 0.129474 14 H -0.060812 15 H -0.060919 16 H -0.048965 17 H -0.048907 18 H -0.060813 19 H -0.060917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009043 2 H 0.000000 3 C -0.007095 4 C -0.007095 5 C 0.009043 6 C -0.020949 7 C -0.020948 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007743 12 C 0.022514 13 C 0.007743 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.8604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0083 Y= 0.0000 Z= 0.0001 Tot= 0.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8207 YY= -49.9689 ZZ= -55.5980 XY= 0.0000 XZ= -0.0017 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9752 YY= 1.8270 ZZ= -3.8022 XY= 0.0000 XZ= -0.0017 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9484 YYY= 0.0000 ZZZ= 0.0021 XYY= 3.8803 XXY= 0.0000 XXZ= -0.0018 XZZ= -6.4918 YZZ= 0.0000 YYZ= -0.0032 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -973.7212 YYYY= -442.2968 ZZZZ= -77.6421 XXXY= 0.0001 XXXZ= -0.0139 YYYX= 0.0001 YYYZ= 0.0494 ZZZX= 0.0245 ZZZY= 0.0580 XXYY= -237.1476 XXZZ= -186.2264 YYZZ= -91.6552 XXYZ= 0.0151 YYXZ= 0.0096 ZZXY= 0.0000 N-N= 4.136584149142D+02 E-N=-1.634785018654D+03 KE= 3.455261672134D+02 Exact polarizability: 113.362 0.000 97.338 -0.015 -0.015 46.806 Approx polarizability: 164.377 0.000 160.835 -0.029 -0.026 71.099 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063124 -0.000228895 -0.000002067 2 1 0.000060562 0.000061162 -0.000000821 3 6 0.000001008 0.000454147 0.000002234 4 6 0.000001811 -0.000454090 0.000002018 5 6 0.000063528 0.000229035 -0.000002441 6 6 -0.000088448 0.000347339 0.000000577 7 6 -0.000088111 -0.000347281 0.000000516 8 1 0.000060177 -0.000061317 -0.000000703 9 1 -0.000129917 -0.000206361 -0.000000055 10 1 -0.000130051 0.000206263 -0.000000060 11 6 0.000284423 0.000029782 -0.000009067 12 6 0.000417113 -0.000000397 0.000010354 13 6 0.000284831 -0.000029802 -0.000009508 14 1 -0.000101714 -0.000088168 -0.000123665 15 1 -0.000097452 -0.000080761 0.000133338 16 1 -0.000207579 0.000000134 0.000263572 17 1 -0.000193769 -0.000000009 -0.000274152 18 1 -0.000101928 0.000088473 -0.000123510 19 1 -0.000097609 0.000080748 0.000133440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454147 RMS 0.000168260 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149231 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.986618946 A.U. after 9 cycles Convg = 0.3959D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18575 -10.18252 -10.18241 -10.18208 -10.18164 Alpha occ. eigenvalues -- -10.18118 -10.18085 -10.18031 -10.17893 -0.85853 Alpha occ. eigenvalues -- -0.79807 -0.74679 -0.70752 -0.68543 -0.60163 Alpha occ. eigenvalues -- -0.57408 -0.56366 -0.49451 -0.46623 -0.45439 Alpha occ. eigenvalues -- -0.44053 -0.40594 -0.39925 -0.39867 -0.36261 Alpha occ. eigenvalues -- -0.34353 -0.34180 -0.33252 -0.32267 -0.32138 Alpha occ. eigenvalues -- -0.23765 -0.22664 Alpha virt. eigenvalues -- 0.00241 0.01422 0.09658 0.10517 0.12440 Alpha virt. eigenvalues -- 0.13952 0.14636 0.15464 0.15699 0.17973 Alpha virt. eigenvalues -- 0.19108 0.20681 0.21411 0.22146 0.25325 Alpha virt. eigenvalues -- 0.26637 0.28533 0.33533 0.33820 0.35987 Alpha virt. eigenvalues -- 0.38650 0.50647 0.50767 0.51579 0.54305 Alpha virt. eigenvalues -- 0.54987 0.55786 0.57739 0.59208 0.59560 Alpha virt. eigenvalues -- 0.60520 0.61970 0.62632 0.63819 0.63982 Alpha virt. eigenvalues -- 0.65634 0.68135 0.70357 0.72621 0.72869 Alpha virt. eigenvalues -- 0.75421 0.77872 0.81345 0.82970 0.84079 Alpha virt. eigenvalues -- 0.84227 0.84581 0.86787 0.87669 0.87903 Alpha virt. eigenvalues -- 0.90901 0.92717 0.93662 0.95364 0.95636 Alpha virt. eigenvalues -- 0.96907 0.98472 1.04379 1.08716 1.12180 Alpha virt. eigenvalues -- 1.13549 1.18917 1.25255 1.27109 1.29263 Alpha virt. eigenvalues -- 1.37312 1.41162 1.44290 1.45981 1.49333 Alpha virt. eigenvalues -- 1.50905 1.60334 1.64658 1.71688 1.73822 Alpha virt. eigenvalues -- 1.77180 1.78779 1.80008 1.85922 1.87268 Alpha virt. eigenvalues -- 1.92528 1.92588 1.96277 1.97788 1.99664 Alpha virt. eigenvalues -- 2.00370 2.03748 2.06743 2.09197 2.11487 Alpha virt. eigenvalues -- 2.17604 2.19575 2.21669 2.22675 2.23229 Alpha virt. eigenvalues -- 2.28796 2.30686 2.33365 2.35637 2.46424 Alpha virt. eigenvalues -- 2.46671 2.53437 2.55861 2.59921 2.66771 Alpha virt. eigenvalues -- 2.67856 2.68358 2.76936 2.77327 2.80270 Alpha virt. eigenvalues -- 2.84839 2.94928 3.12806 3.43203 4.09529 Alpha virt. eigenvalues -- 4.12299 4.12639 4.18999 4.27408 4.34265 Alpha virt. eigenvalues -- 4.43943 4.59427 4.74660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037262 0.356769 0.504349 -0.031610 -0.064855 -0.026268 2 H 0.356769 0.599254 -0.042233 0.004833 0.000742 0.004379 3 C 0.504349 -0.042233 4.699834 0.602260 -0.031128 -0.042255 4 C -0.031610 0.004833 0.602260 4.706886 0.501890 -0.012552 5 C -0.064855 0.000742 -0.031128 0.501890 5.048882 0.510327 6 C -0.026268 0.004379 -0.042255 -0.012552 0.510327 4.885523 7 C 0.510586 -0.045915 -0.013026 -0.042479 -0.025688 0.542671 8 H 0.000674 0.000022 0.005097 -0.044989 0.353289 -0.048934 9 H 0.004451 -0.000185 0.001093 0.003025 -0.041247 0.354797 10 H -0.038170 -0.005023 0.002857 0.001119 0.004335 -0.041510 11 C -0.081879 -0.007401 0.329262 -0.041790 0.014704 -0.000043 12 C 0.004394 0.000084 -0.043896 -0.045212 0.004359 -0.000253 13 C 0.014888 -0.000252 -0.041967 0.326763 -0.084316 0.006913 14 H -0.000472 0.001305 -0.028100 -0.001043 -0.000304 0.000033 15 H -0.000476 0.001297 -0.028079 -0.001065 -0.000305 0.000033 16 H -0.000114 -0.000001 0.002001 0.002109 -0.000110 0.000004 17 H -0.000114 -0.000001 0.001983 0.002091 -0.000110 0.000004 18 H -0.000309 0.000003 -0.001194 -0.028233 -0.000181 -0.000025 19 H -0.000310 0.000003 -0.001217 -0.028210 -0.000185 -0.000025 7 8 9 10 11 12 1 C 0.510586 0.000674 0.004451 -0.038170 -0.081879 0.004394 2 H -0.045915 0.000022 -0.000185 -0.005023 -0.007401 0.000084 3 C -0.013026 0.005097 0.001093 0.002857 0.329262 -0.043896 4 C -0.042479 -0.044989 0.003025 0.001119 -0.041790 -0.045212 5 C -0.025688 0.353289 -0.041247 0.004335 0.014704 0.004359 6 C 0.542671 -0.048934 0.354797 -0.041510 -0.000043 -0.000253 7 C 4.880951 0.004622 -0.041171 0.356461 0.006760 -0.000263 8 H 0.004622 0.631618 -0.005421 -0.000188 -0.000259 0.000082 9 H -0.041171 -0.005421 0.611999 -0.005196 0.000010 0.000003 10 H 0.356461 -0.000188 -0.005196 0.595894 -0.000161 0.000003 11 C 0.006760 -0.000259 0.000010 -0.000161 5.205194 0.351578 12 C -0.000263 0.000082 0.000003 0.000003 0.351578 5.037326 13 C -0.000116 -0.008014 -0.000165 0.000009 -0.098936 0.351502 14 H -0.000023 0.000003 0.000000 0.000000 0.363073 -0.031063 15 H -0.000024 0.000003 0.000000 0.000000 0.363028 -0.031085 16 H 0.000004 -0.000001 0.000000 0.000000 -0.030065 0.375393 17 H 0.000004 -0.000001 0.000000 0.000000 -0.030085 0.375454 18 H 0.000035 0.001422 0.000000 0.000000 0.003888 -0.030629 19 H 0.000036 0.001413 0.000000 0.000000 0.003876 -0.030649 13 14 15 16 17 18 1 C 0.014888 -0.000472 -0.000476 -0.000114 -0.000114 -0.000309 2 H -0.000252 0.001305 0.001297 -0.000001 -0.000001 0.000003 3 C -0.041967 -0.028100 -0.028079 0.002001 0.001983 -0.001194 4 C 0.326763 -0.001043 -0.001065 0.002109 0.002091 -0.028233 5 C -0.084316 -0.000304 -0.000305 -0.000110 -0.000110 -0.000181 6 C 0.006913 0.000033 0.000033 0.000004 0.000004 -0.000025 7 C -0.000116 -0.000023 -0.000024 0.000004 0.000004 0.000035 8 H -0.008014 0.000003 0.000003 -0.000001 -0.000001 0.001422 9 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.098936 0.363073 0.363028 -0.030065 -0.030085 0.003888 12 C 0.351502 -0.031063 -0.031085 0.375393 0.375454 -0.030629 13 C 5.220046 0.003875 0.003863 -0.030834 -0.030852 0.359011 14 H 0.003875 0.578541 -0.038514 0.003657 -0.008136 0.000212 15 H 0.003863 -0.038514 0.578592 -0.008120 0.003672 -0.000202 16 H -0.030834 0.003657 -0.008120 0.582183 -0.036348 0.003790 17 H -0.030852 -0.008136 0.003672 -0.036348 0.582134 -0.008417 18 H 0.359011 0.000212 -0.000202 0.003790 -0.008417 0.597971 19 H 0.358973 -0.000202 0.000218 -0.008400 0.003806 -0.041771 19 1 C -0.000310 2 H 0.000003 3 C -0.001217 4 C -0.028210 5 C -0.000185 6 C -0.000025 7 C 0.000036 8 H 0.001413 9 H 0.000000 10 H 0.000000 11 C 0.003876 12 C -0.030649 13 C 0.358973 14 H -0.000202 15 H 0.000218 16 H -0.008400 17 H 0.003806 18 H -0.041771 19 H 0.597977 Mulliken atomic charges: 1 1 C -0.188796 2 H 0.132320 3 C 0.124361 4 C 0.126206 5 C -0.190098 6 C -0.132820 7 C -0.133425 8 H 0.109560 9 H 0.118008 10 H 0.129571 11 C -0.350751 12 C -0.287129 13 C -0.350391 14 H 0.157157 15 H 0.157163 16 H 0.144852 17 H 0.144916 18 H 0.144627 19 H 0.144667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056477 2 H 0.000000 3 C 0.124361 4 C 0.126206 5 C -0.080538 6 C -0.014812 7 C -0.003853 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.036430 12 C 0.002640 13 C -0.061096 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001315 2 H 0.017674 3 C 0.003042 4 C -0.007468 5 C -0.000948 6 C -0.040783 7 C -0.036430 8 H 0.000108 9 H 0.001883 10 H 0.011337 11 C 0.116231 12 C 0.117410 13 C 0.128600 14 H -0.049512 15 H -0.049628 16 H -0.041936 17 H -0.041904 18 H -0.063134 19 H -0.063226 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016359 2 H 0.000000 3 C 0.003042 4 C -0.007468 5 C -0.000841 6 C -0.038900 7 C -0.025093 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.017091 12 C 0.033570 13 C 0.002240 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.9625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5531 Y= -0.4677 Z= 0.0003 Tot= 0.7243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0284 YY= -49.9579 ZZ= -55.5386 XY= -0.0837 XZ= -0.0017 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8133 YY= 1.8837 ZZ= -3.6970 XY= -0.0837 XZ= -0.0017 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2955 YYY= -2.7423 ZZZ= 0.0024 XYY= 2.7888 XXY= -1.6498 XXZ= -0.0007 XZZ= -6.9840 YZZ= -0.3920 YYZ= -0.0027 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.3799 YYYY= -442.1856 ZZZZ= -77.4333 XXXY= -0.8491 XXXZ= -0.0140 YYYX= -0.4499 YYYZ= 0.0503 ZZZX= 0.0249 ZZZY= 0.0575 XXYY= -237.7343 XXZZ= -185.8584 YYZZ= -91.4737 XXYZ= 0.0158 YYXZ= 0.0099 ZZXY= 0.1735 N-N= 4.136584149231D+02 E-N=-1.634782810270D+03 KE= 3.455266842388D+02 Exact polarizability: 113.457 0.029 97.367 -0.015 -0.015 46.689 Approx polarizability: 164.471 0.033 160.896 -0.028 -0.027 70.940 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240103 -0.000442461 -0.000002082 2 1 -0.000023464 0.000263353 -0.000000869 3 6 -0.000397947 0.000018925 0.000003585 4 6 0.000069045 0.000202135 0.000002195 5 6 0.000094419 -0.000172110 -0.000002219 6 6 -0.000220969 0.000113736 0.000000737 7 6 -0.000025049 -0.000058617 0.000000474 8 1 -0.000070972 0.000228474 -0.000000832 9 1 0.000199704 -0.000071101 -0.000000292 10 1 -0.000104733 0.000030531 -0.000000111 11 6 0.000094821 -0.000078453 -0.000009760 12 6 0.000102816 -0.000071701 0.000010062 13 6 0.000184600 -0.000312310 -0.000009891 14 1 0.000042013 0.000066267 0.000184284 15 1 0.000047006 0.000072142 -0.000174707 16 1 -0.000048075 -0.000041017 0.000012104 17 1 -0.000036381 -0.000040737 -0.000022604 18 1 -0.000075745 0.000150644 -0.000251937 19 1 -0.000071191 0.000142302 0.000261862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442461 RMS 0.000143905 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149054 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.986618948 A.U. after 9 cycles Convg = 0.3968D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18575 -10.18252 -10.18241 -10.18208 -10.18164 Alpha occ. eigenvalues -- -10.18118 -10.18085 -10.18031 -10.17893 -0.85853 Alpha occ. eigenvalues -- -0.79807 -0.74679 -0.70752 -0.68543 -0.60163 Alpha occ. eigenvalues -- -0.57408 -0.56366 -0.49451 -0.46623 -0.45439 Alpha occ. eigenvalues -- -0.44053 -0.40594 -0.39925 -0.39867 -0.36261 Alpha occ. eigenvalues -- -0.34353 -0.34180 -0.33252 -0.32267 -0.32138 Alpha occ. eigenvalues -- -0.23765 -0.22664 Alpha virt. eigenvalues -- 0.00241 0.01422 0.09658 0.10517 0.12440 Alpha virt. eigenvalues -- 0.13952 0.14636 0.15464 0.15699 0.17973 Alpha virt. eigenvalues -- 0.19108 0.20681 0.21411 0.22146 0.25325 Alpha virt. eigenvalues -- 0.26637 0.28533 0.33533 0.33820 0.35987 Alpha virt. eigenvalues -- 0.38650 0.50647 0.50767 0.51579 0.54305 Alpha virt. eigenvalues -- 0.54987 0.55786 0.57739 0.59208 0.59560 Alpha virt. eigenvalues -- 0.60520 0.61970 0.62632 0.63819 0.63982 Alpha virt. eigenvalues -- 0.65634 0.68135 0.70357 0.72621 0.72869 Alpha virt. eigenvalues -- 0.75421 0.77872 0.81345 0.82970 0.84079 Alpha virt. eigenvalues -- 0.84227 0.84581 0.86787 0.87669 0.87903 Alpha virt. eigenvalues -- 0.90901 0.92717 0.93662 0.95364 0.95636 Alpha virt. eigenvalues -- 0.96907 0.98472 1.04379 1.08716 1.12180 Alpha virt. eigenvalues -- 1.13549 1.18917 1.25255 1.27109 1.29263 Alpha virt. eigenvalues -- 1.37312 1.41162 1.44290 1.45981 1.49333 Alpha virt. eigenvalues -- 1.50905 1.60334 1.64658 1.71688 1.73822 Alpha virt. eigenvalues -- 1.77180 1.78779 1.80008 1.85922 1.87268 Alpha virt. eigenvalues -- 1.92528 1.92588 1.96277 1.97788 1.99664 Alpha virt. eigenvalues -- 2.00370 2.03748 2.06743 2.09197 2.11487 Alpha virt. eigenvalues -- 2.17604 2.19575 2.21669 2.22675 2.23229 Alpha virt. eigenvalues -- 2.28796 2.30686 2.33365 2.35637 2.46424 Alpha virt. eigenvalues -- 2.46671 2.53437 2.55861 2.59921 2.66771 Alpha virt. eigenvalues -- 2.67856 2.68358 2.76936 2.77327 2.80270 Alpha virt. eigenvalues -- 2.84839 2.94928 3.12806 3.43203 4.09529 Alpha virt. eigenvalues -- 4.12299 4.12639 4.18999 4.27408 4.34265 Alpha virt. eigenvalues -- 4.43943 4.59427 4.74660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048882 0.353289 0.501891 -0.031128 -0.064855 -0.025688 2 H 0.353289 0.631618 -0.044989 0.005097 0.000674 0.004622 3 C 0.501891 -0.044989 4.706885 0.602260 -0.031610 -0.042479 4 C -0.031128 0.005097 0.602260 4.699835 0.504349 -0.013026 5 C -0.064855 0.000674 -0.031610 0.504349 5.037262 0.510586 6 C -0.025688 0.004622 -0.042479 -0.013026 0.510586 4.880950 7 C 0.510326 -0.048934 -0.012552 -0.042255 -0.026268 0.542671 8 H 0.000742 0.000022 0.004833 -0.042233 0.356769 -0.045915 9 H 0.004335 -0.000188 0.001119 0.002857 -0.038170 0.356461 10 H -0.041247 -0.005421 0.003025 0.001093 0.004451 -0.041171 11 C -0.084316 -0.008014 0.326763 -0.041968 0.014888 -0.000116 12 C 0.004359 0.000082 -0.045212 -0.043896 0.004394 -0.000263 13 C 0.014704 -0.000259 -0.041790 0.329262 -0.081879 0.006760 14 H -0.000181 0.001422 -0.028234 -0.001194 -0.000309 0.000035 15 H -0.000185 0.001413 -0.028210 -0.001217 -0.000310 0.000036 16 H -0.000110 -0.000001 0.002109 0.002001 -0.000114 0.000004 17 H -0.000110 -0.000001 0.002091 0.001983 -0.000114 0.000004 18 H -0.000304 0.000003 -0.001043 -0.028101 -0.000472 -0.000023 19 H -0.000305 0.000003 -0.001065 -0.028079 -0.000476 -0.000024 7 8 9 10 11 12 1 C 0.510326 0.000742 0.004335 -0.041247 -0.084316 0.004359 2 H -0.048934 0.000022 -0.000188 -0.005421 -0.008014 0.000082 3 C -0.012552 0.004833 0.001119 0.003025 0.326763 -0.045212 4 C -0.042255 -0.042233 0.002857 0.001093 -0.041968 -0.043896 5 C -0.026268 0.356769 -0.038170 0.004451 0.014888 0.004394 6 C 0.542671 -0.045915 0.356461 -0.041171 -0.000116 -0.000263 7 C 4.885523 0.004379 -0.041510 0.354797 0.006913 -0.000253 8 H 0.004379 0.599254 -0.005024 -0.000185 -0.000252 0.000084 9 H -0.041510 -0.005024 0.595894 -0.005196 0.000009 0.000003 10 H 0.354797 -0.000185 -0.005196 0.611999 -0.000165 0.000003 11 C 0.006913 -0.000252 0.000009 -0.000165 5.220047 0.351502 12 C -0.000253 0.000084 0.000003 0.000003 0.351502 5.037326 13 C -0.000043 -0.007401 -0.000161 0.000010 -0.098936 0.351578 14 H -0.000025 0.000003 0.000000 0.000000 0.359010 -0.030629 15 H -0.000025 0.000003 0.000000 0.000000 0.358974 -0.030649 16 H 0.000004 -0.000001 0.000000 0.000000 -0.030834 0.375393 17 H 0.000004 -0.000001 0.000000 0.000000 -0.030853 0.375453 18 H 0.000033 0.001305 0.000000 0.000000 0.003875 -0.031063 19 H 0.000033 0.001297 0.000000 0.000000 0.003863 -0.031084 13 14 15 16 17 18 1 C 0.014704 -0.000181 -0.000185 -0.000110 -0.000110 -0.000304 2 H -0.000259 0.001422 0.001413 -0.000001 -0.000001 0.000003 3 C -0.041790 -0.028234 -0.028210 0.002109 0.002091 -0.001043 4 C 0.329262 -0.001194 -0.001217 0.002001 0.001983 -0.028101 5 C -0.081879 -0.000309 -0.000310 -0.000114 -0.000114 -0.000472 6 C 0.006760 0.000035 0.000036 0.000004 0.000004 -0.000023 7 C -0.000043 -0.000025 -0.000025 0.000004 0.000004 0.000033 8 H -0.007401 0.000003 0.000003 -0.000001 -0.000001 0.001305 9 H -0.000161 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.098936 0.359010 0.358974 -0.030834 -0.030853 0.003875 12 C 0.351578 -0.030629 -0.030649 0.375393 0.375453 -0.031063 13 C 5.205193 0.003888 0.003875 -0.030064 -0.030085 0.363072 14 H 0.003888 0.597977 -0.041771 0.003790 -0.008417 0.000212 15 H 0.003875 -0.041771 0.597971 -0.008400 0.003806 -0.000202 16 H -0.030064 0.003790 -0.008400 0.582177 -0.036348 0.003657 17 H -0.030085 -0.008417 0.003806 -0.036348 0.582140 -0.008136 18 H 0.363072 0.000212 -0.000202 0.003657 -0.008136 0.578547 19 H 0.363029 -0.000202 0.000218 -0.008120 0.003672 -0.038514 19 1 C -0.000305 2 H 0.000003 3 C -0.001065 4 C -0.028079 5 C -0.000476 6 C -0.000024 7 C 0.000033 8 H 0.001297 9 H 0.000000 10 H 0.000000 11 C 0.003863 12 C -0.031084 13 C 0.363029 14 H -0.000202 15 H 0.000218 16 H -0.008120 17 H 0.003672 18 H -0.038514 19 H 0.578585 Mulliken atomic charges: 1 1 C -0.190098 2 H 0.109560 3 C 0.126207 4 C 0.124361 5 C -0.188797 6 C -0.133424 7 C -0.132820 8 H 0.132320 9 H 0.129571 10 H 0.118008 11 C -0.350392 12 C -0.287128 13 C -0.350750 14 H 0.144623 15 H 0.144672 16 H 0.144856 17 H 0.144912 18 H 0.157153 19 H 0.157168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.080538 2 H 0.000000 3 C 0.126207 4 C 0.124361 5 C -0.056477 6 C -0.003853 7 C -0.014812 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.061097 12 C 0.002640 13 C -0.036430 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000949 2 H 0.000108 3 C -0.007469 4 C 0.003042 5 C -0.001315 6 C -0.036430 7 C -0.040783 8 H 0.017673 9 H 0.011337 10 H 0.001883 11 C 0.128601 12 C 0.117411 13 C 0.116230 14 H -0.063137 15 H -0.063224 16 H -0.041933 17 H -0.041907 18 H -0.049516 19 H -0.049623 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000841 2 H 0.000000 3 C -0.007469 4 C 0.003042 5 C 0.016359 6 C -0.025093 7 C -0.038899 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.002240 12 C 0.033570 13 C 0.017091 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.9625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5531 Y= 0.4677 Z= 0.0001 Tot= 0.7243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0284 YY= -49.9579 ZZ= -55.5386 XY= 0.0837 XZ= -0.0018 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8133 YY= 1.8837 ZZ= -3.6970 XY= 0.0837 XZ= -0.0018 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2955 YYY= 2.7423 ZZZ= 0.0019 XYY= 2.7888 XXY= 1.6498 XXZ= -0.0011 XZZ= -6.9840 YZZ= 0.3920 YYZ= -0.0035 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.3799 YYYY= -442.1856 ZZZZ= -77.4333 XXXY= 0.8493 XXXZ= -0.0154 YYYX= 0.4501 YYYZ= 0.0488 ZZZX= 0.0249 ZZZY= 0.0584 XXYY= -237.7343 XXZZ= -185.8584 YYZZ= -91.4737 XXYZ= 0.0150 YYXZ= 0.0092 ZZXY= -0.1735 N-N= 4.136584149054D+02 E-N=-1.634782810220D+03 KE= 3.455266842414D+02 Exact polarizability: 113.457 -0.029 97.367 -0.015 -0.015 46.689 Approx polarizability: 164.471 -0.033 160.896 -0.028 -0.026 70.940 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094016 0.000172247 -0.000002216 2 1 -0.000070590 -0.000228628 -0.000000673 3 6 0.000068243 -0.000202078 0.000002757 4 6 -0.000397146 -0.000018868 0.000003058 5 6 0.000240508 0.000442600 -0.000002698 6 6 -0.000025384 0.000058674 0.000000571 7 6 -0.000220633 -0.000113678 0.000000414 8 1 -0.000023850 -0.000263509 -0.000000516 9 1 -0.000104598 -0.000030629 -0.000000084 10 1 0.000199570 0.000071004 -0.000000102 11 6 0.000184192 0.000312289 -0.000009404 12 6 0.000102816 0.000070906 0.000010191 13 6 0.000095232 0.000078431 -0.000010045 14 1 -0.000075556 -0.000150516 -0.000252139 15 1 -0.000071007 -0.000142137 0.000261713 16 1 -0.000047985 0.000041142 0.000012003 17 1 -0.000036472 0.000040865 -0.000022707 18 1 0.000041777 -0.000065688 0.000184460 19 1 0.000046866 -0.000072427 -0.000174584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442600 RMS 0.000143848 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149142 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.986528309 A.U. after 8 cycles Convg = 0.6938D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18334 -10.18333 -10.18238 -10.18202 -10.18151 Alpha occ. eigenvalues -- -10.18139 -10.18092 -10.18040 -10.18031 -0.85851 Alpha occ. eigenvalues -- -0.79805 -0.74679 -0.70750 -0.68542 -0.60162 Alpha occ. eigenvalues -- -0.57406 -0.56368 -0.49447 -0.46616 -0.45437 Alpha occ. eigenvalues -- -0.44051 -0.40595 -0.39925 -0.39868 -0.36262 Alpha occ. eigenvalues -- -0.34341 -0.34186 -0.33259 -0.32275 -0.32137 Alpha occ. eigenvalues -- -0.23766 -0.22664 Alpha virt. eigenvalues -- 0.00244 0.01422 0.09673 0.10551 0.12478 Alpha virt. eigenvalues -- 0.13930 0.14642 0.15479 0.15664 0.18027 Alpha virt. eigenvalues -- 0.19041 0.20677 0.21387 0.22168 0.25308 Alpha virt. eigenvalues -- 0.26636 0.28533 0.33599 0.33755 0.35985 Alpha virt. eigenvalues -- 0.38649 0.50665 0.50757 0.51581 0.54304 Alpha virt. eigenvalues -- 0.54984 0.55788 0.57743 0.59211 0.59570 Alpha virt. eigenvalues -- 0.60512 0.61979 0.62613 0.63822 0.63988 Alpha virt. eigenvalues -- 0.65629 0.68133 0.70356 0.72595 0.72897 Alpha virt. eigenvalues -- 0.75419 0.77877 0.81344 0.82982 0.84250 Alpha virt. eigenvalues -- 0.84318 0.84337 0.86792 0.87669 0.87871 Alpha virt. eigenvalues -- 0.90906 0.92770 0.93619 0.95325 0.95659 Alpha virt. eigenvalues -- 0.96908 0.98466 1.04381 1.08714 1.12178 Alpha virt. eigenvalues -- 1.13556 1.18911 1.25255 1.27111 1.29264 Alpha virt. eigenvalues -- 1.37312 1.41163 1.44289 1.45983 1.49334 Alpha virt. eigenvalues -- 1.50904 1.60334 1.64659 1.71687 1.73827 Alpha virt. eigenvalues -- 1.77178 1.78780 1.80010 1.85925 1.87265 Alpha virt. eigenvalues -- 1.92534 1.92583 1.96279 1.97789 1.99667 Alpha virt. eigenvalues -- 2.00367 2.03750 2.06743 2.09197 2.11487 Alpha virt. eigenvalues -- 2.17605 2.19575 2.21670 2.22675 2.23231 Alpha virt. eigenvalues -- 2.28797 2.30686 2.33364 2.35637 2.46425 Alpha virt. eigenvalues -- 2.46672 2.53435 2.55862 2.59921 2.66773 Alpha virt. eigenvalues -- 2.67855 2.68358 2.76937 2.77327 2.80270 Alpha virt. eigenvalues -- 2.84840 2.94928 3.12806 3.43203 4.09534 Alpha virt. eigenvalues -- 4.12301 4.12635 4.19000 4.27408 4.34266 Alpha virt. eigenvalues -- 4.43943 4.59427 4.74659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042945 0.355153 0.503156 -0.031367 -0.064852 -0.025979 2 H 0.355153 0.615180 -0.043591 0.004963 0.000709 0.004498 3 C 0.503156 -0.043591 4.703246 0.602315 -0.031367 -0.042365 4 C -0.031367 0.004963 0.602315 4.703245 0.503156 -0.012797 5 C -0.064852 0.000709 -0.031367 0.503156 5.042942 0.510467 6 C -0.025979 0.004498 -0.042365 -0.012797 0.510467 4.883153 7 C 0.510467 -0.047401 -0.012797 -0.042365 -0.025979 0.542727 8 H 0.000709 0.000022 0.004963 -0.043590 0.355154 -0.047400 9 H 0.004393 -0.000187 0.001106 0.002940 -0.039692 0.355663 10 H -0.039693 -0.005218 0.002940 0.001106 0.004393 -0.041349 11 C -0.083080 -0.007700 0.328066 -0.041893 0.014796 -0.000079 12 C 0.004374 0.000083 -0.044559 -0.044558 0.004374 -0.000258 13 C 0.014796 -0.000255 -0.041893 0.328066 -0.083079 0.006836 14 H -0.000255 0.001350 -0.027376 -0.001165 -0.000302 0.000033 15 H -0.000410 0.001366 -0.028949 -0.001091 -0.000312 0.000035 16 H -0.000115 -0.000001 0.002124 0.002124 -0.000115 0.000004 17 H -0.000109 -0.000001 0.001968 0.001968 -0.000109 0.000004 18 H -0.000302 0.000003 -0.001165 -0.027377 -0.000255 -0.000026 19 H -0.000312 0.000003 -0.001090 -0.028949 -0.000410 -0.000022 7 8 9 10 11 12 1 C 0.510467 0.000709 0.004393 -0.039693 -0.083080 0.004374 2 H -0.047401 0.000022 -0.000187 -0.005218 -0.007700 0.000083 3 C -0.012797 0.004963 0.001106 0.002940 0.328066 -0.044559 4 C -0.042365 -0.043590 0.002940 0.001106 -0.041893 -0.044558 5 C -0.025979 0.355154 -0.039692 0.004393 0.014796 0.004374 6 C 0.542727 -0.047400 0.355663 -0.041349 -0.000079 -0.000258 7 C 4.883155 0.004498 -0.041349 0.355662 0.006836 -0.000258 8 H 0.004498 0.615170 -0.005218 -0.000187 -0.000255 0.000083 9 H -0.041349 -0.005218 0.603881 -0.005196 0.000010 0.000003 10 H 0.355662 -0.000187 -0.005196 0.603885 -0.000163 0.000003 11 C 0.006836 -0.000255 0.000010 -0.000163 5.212427 0.351662 12 C -0.000258 0.000083 0.000003 0.000003 0.351662 5.037222 13 C -0.000079 -0.007700 -0.000163 0.000010 -0.098952 0.351662 14 H -0.000026 0.000003 0.000000 0.000000 0.362549 -0.030174 15 H -0.000022 0.000003 0.000000 0.000000 0.359498 -0.031563 16 H 0.000004 -0.000001 0.000000 0.000000 -0.031043 0.373676 17 H 0.000004 -0.000001 0.000000 0.000000 -0.029882 0.377061 18 H 0.000033 0.001350 0.000000 0.000000 0.003768 -0.030174 19 H 0.000035 0.001366 0.000000 0.000000 0.003985 -0.031562 13 14 15 16 17 18 1 C 0.014796 -0.000255 -0.000410 -0.000115 -0.000109 -0.000302 2 H -0.000255 0.001350 0.001366 -0.000001 -0.000001 0.000003 3 C -0.041893 -0.027376 -0.028949 0.002124 0.001968 -0.001165 4 C 0.328066 -0.001165 -0.001091 0.002124 0.001968 -0.027377 5 C -0.083079 -0.000302 -0.000312 -0.000115 -0.000109 -0.000255 6 C 0.006836 0.000033 0.000035 0.000004 0.000004 -0.000026 7 C -0.000079 -0.000026 -0.000022 0.000004 0.000004 0.000033 8 H -0.007700 0.000003 0.000003 -0.000001 -0.000001 0.001350 9 H -0.000163 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.098952 0.362549 0.359498 -0.031043 -0.029882 0.003768 12 C 0.351662 -0.030174 -0.031563 0.373676 0.377061 -0.030174 13 C 5.212422 0.003768 0.003985 -0.031043 -0.029882 0.362550 14 H 0.003768 0.577964 -0.040122 0.003720 -0.008067 0.000210 15 H 0.003985 -0.040122 0.598602 -0.008470 0.003741 -0.000202 16 H -0.031043 0.003720 -0.008470 0.592453 -0.036340 0.003720 17 H -0.029882 -0.008067 0.003741 -0.036340 0.572000 -0.008067 18 H 0.362550 0.000210 -0.000202 0.003720 -0.008067 0.577958 19 H 0.359499 -0.000202 0.000221 -0.008470 0.003741 -0.040121 19 1 C -0.000312 2 H 0.000003 3 C -0.001090 4 C -0.028949 5 C -0.000410 6 C -0.000022 7 C 0.000035 8 H 0.001366 9 H 0.000000 10 H 0.000000 11 C 0.003985 12 C -0.031562 13 C 0.359499 14 H -0.000202 15 H 0.000221 16 H -0.008470 17 H 0.003741 18 H -0.040121 19 H 0.598595 Mulliken atomic charges: 1 1 C -0.189518 2 H 0.121022 3 C 0.125270 4 C 0.125269 5 C -0.189518 6 C -0.133143 7 C -0.133144 8 H 0.121029 9 H 0.123810 10 H 0.123807 11 C -0.350548 12 C -0.287098 13 C -0.350548 14 H 0.158092 15 H 0.143689 16 H 0.137773 17 H 0.151969 18 H 0.158096 19 H 0.143692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068496 2 H 0.000000 3 C 0.125270 4 C 0.125269 5 C -0.068489 6 C -0.009333 7 C -0.009337 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.048767 12 C 0.002644 13 C -0.048759 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001172 2 H 0.008945 3 C -0.002215 4 C -0.002211 5 C -0.001172 6 C -0.038621 7 C -0.038622 8 H 0.008950 9 H 0.006622 10 H 0.006619 11 C 0.122426 12 C 0.117437 13 C 0.122422 14 H -0.050753 15 H -0.062020 16 H -0.047260 17 H -0.036609 18 H -0.050750 19 H -0.062015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007773 2 H 0.000000 3 C -0.002215 4 C -0.002211 5 C 0.007778 6 C -0.031999 7 C -0.032002 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.009652 12 C 0.033567 13 C 0.009657 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.9607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5527 Y= 0.0001 Z= -0.2240 Tot= 0.5963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0287 YY= -49.9549 ZZ= -55.5390 XY= 0.0001 XZ= 0.1824 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8122 YY= 1.8860 ZZ= -3.6981 XY= 0.0001 XZ= 0.1824 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3029 YYY= 0.0003 ZZZ= -0.4090 XYY= 2.7920 XXY= 0.0002 XXZ= -1.0139 XZZ= -6.9829 YZZ= 0.0003 YYZ= -0.5243 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.3865 YYYY= -442.1440 ZZZZ= -77.4351 XXXY= 0.0008 XXXZ= 1.5145 YYYX= 0.0007 YYYZ= 0.0496 ZZZX= 0.5551 ZZZY= 0.0579 XXYY= -237.7262 XXZZ= -185.8603 YYZZ= -91.4733 XXYZ= 0.0154 YYXZ= 0.5101 ZZXY= -0.0002 N-N= 4.136584149142D+02 E-N=-1.634782962518D+03 KE= 3.455266567862D+02 Exact polarizability: 113.453 0.000 97.363 -0.131 -0.015 46.689 Approx polarizability: 164.463 0.000 160.886 -0.135 -0.026 70.940 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166499 -0.000135336 0.000208819 2 1 -0.000047647 0.000035624 -0.000189978 3 6 -0.000157148 -0.000088579 0.000073014 4 6 -0.000156475 0.000088627 0.000072464 5 6 0.000166945 0.000135766 0.000208499 6 6 -0.000124778 0.000085218 0.000226848 7 6 -0.000124487 -0.000085034 0.000226645 8 1 -0.000048017 -0.000036038 -0.000189877 9 1 0.000044592 -0.000055441 -0.000208635 10 1 0.000044548 0.000055230 -0.000208552 11 6 0.000135401 0.000117027 -0.000363796 12 6 0.000111719 -0.000000462 -0.000278109 13 6 0.000135792 -0.000117146 -0.000364162 14 1 0.000023169 0.000119983 0.000091165 15 1 -0.000050665 -0.000185360 0.000176155 16 1 -0.000205018 0.000000111 0.000148895 17 1 0.000113370 0.000000115 0.000102988 18 1 0.000022989 -0.000119607 0.000091570 19 1 -0.000050789 0.000185302 0.000176049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364162 RMS 0.000149188 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6584149142 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 The nuclear repulsion energy is now 413.6584149142 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -348.986528628 A.U. after 8 cycles Convg = 0.6822D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 85.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18334 -10.18332 -10.18239 -10.18202 -10.18151 Alpha occ. eigenvalues -- -10.18139 -10.18092 -10.18040 -10.18031 -0.85851 Alpha occ. eigenvalues -- -0.79805 -0.74679 -0.70750 -0.68542 -0.60162 Alpha occ. eigenvalues -- -0.57405 -0.56368 -0.49447 -0.46617 -0.45437 Alpha occ. eigenvalues -- -0.44051 -0.40595 -0.39925 -0.39867 -0.36262 Alpha occ. eigenvalues -- -0.34341 -0.34187 -0.33259 -0.32275 -0.32136 Alpha occ. eigenvalues -- -0.23766 -0.22663 Alpha virt. eigenvalues -- 0.00244 0.01422 0.09672 0.10550 0.12479 Alpha virt. eigenvalues -- 0.13930 0.14643 0.15478 0.15664 0.18027 Alpha virt. eigenvalues -- 0.19040 0.20677 0.21387 0.22168 0.25308 Alpha virt. eigenvalues -- 0.26636 0.28533 0.33599 0.33755 0.35985 Alpha virt. eigenvalues -- 0.38649 0.50665 0.50757 0.51581 0.54305 Alpha virt. eigenvalues -- 0.54985 0.55788 0.57743 0.59211 0.59570 Alpha virt. eigenvalues -- 0.60513 0.61978 0.62612 0.63822 0.63987 Alpha virt. eigenvalues -- 0.65629 0.68134 0.70356 0.72610 0.72882 Alpha virt. eigenvalues -- 0.75420 0.77876 0.81343 0.82984 0.84250 Alpha virt. eigenvalues -- 0.84318 0.84337 0.86792 0.87673 0.87868 Alpha virt. eigenvalues -- 0.90906 0.92771 0.93619 0.95325 0.95658 Alpha virt. eigenvalues -- 0.96908 0.98466 1.04381 1.08715 1.12178 Alpha virt. eigenvalues -- 1.13555 1.18912 1.25255 1.27110 1.29264 Alpha virt. eigenvalues -- 1.37312 1.41163 1.44289 1.45983 1.49334 Alpha virt. eigenvalues -- 1.50904 1.60334 1.64659 1.71687 1.73826 Alpha virt. eigenvalues -- 1.77178 1.78780 1.80010 1.85925 1.87265 Alpha virt. eigenvalues -- 1.92534 1.92583 1.96279 1.97789 1.99667 Alpha virt. eigenvalues -- 2.00366 2.03750 2.06743 2.09197 2.11488 Alpha virt. eigenvalues -- 2.17605 2.19575 2.21670 2.22675 2.23231 Alpha virt. eigenvalues -- 2.28797 2.30686 2.33364 2.35638 2.46425 Alpha virt. eigenvalues -- 2.46672 2.53435 2.55862 2.59921 2.66773 Alpha virt. eigenvalues -- 2.67854 2.68358 2.76937 2.77327 2.80270 Alpha virt. eigenvalues -- 2.84840 2.94928 3.12806 3.43203 4.09534 Alpha virt. eigenvalues -- 4.12301 4.12635 4.19000 4.27408 4.34266 Alpha virt. eigenvalues -- 4.43943 4.59427 4.74660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042937 0.355154 0.503160 -0.031370 -0.064852 -0.025979 2 H 0.355154 0.615171 -0.043589 0.004963 0.000709 0.004498 3 C 0.503160 -0.043589 4.703243 0.602315 -0.031369 -0.042365 4 C -0.031370 0.004963 0.602315 4.703246 0.503159 -0.012798 5 C -0.064852 0.000709 -0.031369 0.503159 5.042941 0.510468 6 C -0.025979 0.004498 -0.042365 -0.012798 0.510468 4.883157 7 C 0.510467 -0.047401 -0.012798 -0.042365 -0.025979 0.542727 8 H 0.000709 0.000022 0.004963 -0.043590 0.355153 -0.047402 9 H 0.004393 -0.000187 0.001106 0.002940 -0.039694 0.355662 10 H -0.039693 -0.005218 0.002940 0.001106 0.004393 -0.041350 11 C -0.083079 -0.007700 0.328073 -0.041895 0.014796 -0.000079 12 C 0.004374 0.000083 -0.044560 -0.044560 0.004374 -0.000258 13 C 0.014796 -0.000255 -0.041895 0.328072 -0.083080 0.006835 14 H -0.000407 0.001375 -0.028971 -0.001067 -0.000311 0.000035 15 H -0.000260 0.001342 -0.027353 -0.001187 -0.000303 0.000034 16 H -0.000109 -0.000001 0.001986 0.001986 -0.000109 0.000004 17 H -0.000115 -0.000001 0.002107 0.002107 -0.000115 0.000004 18 H -0.000311 0.000003 -0.001067 -0.028971 -0.000407 -0.000022 19 H -0.000303 0.000003 -0.001187 -0.027353 -0.000260 -0.000027 7 8 9 10 11 12 1 C 0.510467 0.000709 0.004393 -0.039693 -0.083079 0.004374 2 H -0.047401 0.000022 -0.000187 -0.005218 -0.007700 0.000083 3 C -0.012798 0.004963 0.001106 0.002940 0.328073 -0.044560 4 C -0.042365 -0.043590 0.002940 0.001106 -0.041895 -0.044560 5 C -0.025979 0.355153 -0.039694 0.004393 0.014796 0.004374 6 C 0.542727 -0.047402 0.355662 -0.041350 -0.000079 -0.000258 7 C 4.883156 0.004498 -0.041350 0.355662 0.006835 -0.000258 8 H 0.004498 0.615181 -0.005218 -0.000187 -0.000255 0.000083 9 H -0.041350 -0.005218 0.603892 -0.005196 0.000010 0.000003 10 H 0.355662 -0.000187 -0.005196 0.603888 -0.000163 0.000003 11 C 0.006835 -0.000255 0.000010 -0.000163 5.212406 0.351658 12 C -0.000258 0.000083 0.000003 0.000003 0.351658 5.037241 13 C -0.000079 -0.007700 -0.000163 0.000010 -0.098946 0.351658 14 H -0.000022 0.000003 0.000000 0.000000 0.359544 -0.031542 15 H -0.000027 0.000003 0.000000 0.000000 0.362512 -0.030194 16 H 0.000004 -0.000001 0.000000 0.000000 -0.029863 0.376996 17 H 0.000004 -0.000001 0.000000 0.000000 -0.031063 0.373732 18 H 0.000035 0.001375 0.000000 0.000000 0.003997 -0.031542 19 H 0.000034 0.001342 0.000000 0.000000 0.003755 -0.030194 13 14 15 16 17 18 1 C 0.014796 -0.000407 -0.000260 -0.000109 -0.000115 -0.000311 2 H -0.000255 0.001375 0.001342 -0.000001 -0.000001 0.000003 3 C -0.041895 -0.028971 -0.027353 0.001986 0.002107 -0.001067 4 C 0.328072 -0.001067 -0.001187 0.001986 0.002107 -0.028971 5 C -0.083080 -0.000311 -0.000303 -0.000109 -0.000115 -0.000407 6 C 0.006835 0.000035 0.000034 0.000004 0.000004 -0.000022 7 C -0.000079 -0.000022 -0.000027 0.000004 0.000004 0.000035 8 H -0.007700 0.000003 0.000003 -0.000001 -0.000001 0.001375 9 H -0.000163 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.098946 0.359544 0.362512 -0.029863 -0.031063 0.003997 12 C 0.351658 -0.031542 -0.030194 0.376996 0.373732 -0.031542 13 C 5.212410 0.003997 0.003755 -0.029863 -0.031063 0.359543 14 H 0.003997 0.598550 -0.040117 0.003726 -0.008487 0.000215 15 H 0.003755 -0.040117 0.577959 -0.008051 0.003735 -0.000202 16 H -0.029863 0.003726 -0.008051 0.572077 -0.036345 0.003726 17 H -0.031063 -0.008487 0.003735 -0.036345 0.592447 -0.008488 18 H 0.359543 0.000215 -0.000202 0.003726 -0.008488 0.598556 19 H 0.362511 -0.000202 0.000215 -0.008051 0.003735 -0.040118 19 1 C -0.000303 2 H 0.000003 3 C -0.001187 4 C -0.027353 5 C -0.000260 6 C -0.000027 7 C 0.000034 8 H 0.001342 9 H 0.000000 10 H 0.000000 11 C 0.003755 12 C -0.030194 13 C 0.362511 14 H -0.000202 15 H 0.000215 16 H -0.008051 17 H 0.003735 18 H -0.040118 19 H 0.577964 Mulliken atomic charges: 1 1 C -0.189514 2 H 0.121028 3 C 0.125261 4 C 0.125261 5 C -0.189515 6 C -0.133144 7 C -0.133144 8 H 0.121021 9 H 0.123802 10 H 0.123805 11 C -0.350543 12 C -0.287099 13 C -0.350543 14 H 0.143680 15 H 0.158138 16 H 0.151885 17 H 0.137809 18 H 0.143676 19 H 0.158135 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068486 2 H 0.000000 3 C 0.125261 4 C 0.125261 5 C -0.068494 6 C -0.009342 7 C -0.009339 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.048725 12 C 0.002595 13 C -0.048732 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001172 2 H 0.008950 3 C -0.002209 4 C -0.002212 5 C -0.001172 6 C -0.038622 7 C -0.038621 8 H 0.008944 9 H 0.006615 10 H 0.006618 11 C 0.122408 12 C 0.117446 13 C 0.122411 14 H -0.061897 15 H -0.050834 16 H -0.036660 17 H -0.047254 18 H -0.061902 19 H -0.050836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007778 2 H 0.000000 3 C -0.002209 4 C -0.002212 5 C 0.007773 6 C -0.032007 7 C -0.032003 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.009677 12 C 0.033531 13 C 0.009673 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1130.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5528 Y= -0.0001 Z= 0.2245 Tot= 0.5966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0289 YY= -49.9549 ZZ= -55.5389 XY= -0.0001 XZ= -0.1859 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8120 YY= 1.8860 ZZ= -3.6980 XY= -0.0001 XZ= -0.1859 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3008 YYY= -0.0004 ZZZ= 0.4133 XYY= 2.7918 XXY= -0.0002 XXZ= 1.0121 XZZ= -6.9828 YZZ= -0.0003 YYZ= 0.5181 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.3843 YYYY= -442.1468 ZZZZ= -77.4345 XXXY= -0.0006 XXXZ= -1.5439 YYYX= -0.0005 YYYZ= 0.0496 ZZZX= -0.5053 ZZZY= 0.0579 XXYY= -237.7268 XXZZ= -185.8631 YYZZ= -91.4715 XXYZ= 0.0154 YYXZ= -0.4910 ZZXY= 0.0002 N-N= 4.136584149142D+02 E-N=-1.634782964085D+03 KE= 3.455266563013D+02 Exact polarizability: 113.453 0.000 97.363 0.102 -0.015 46.689 Approx polarizability: 164.463 0.000 160.886 0.078 -0.026 70.939 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166467 -0.000135612 -0.000213114 2 1 -0.000047622 0.000035883 0.000188434 3 6 -0.000157298 -0.000088778 -0.000066651 4 6 -0.000156371 0.000088843 -0.000067201 5 6 0.000166829 0.000135460 -0.000213434 6 6 -0.000124925 0.000084881 -0.000225553 7 6 -0.000124547 -0.000084951 -0.000225756 8 1 -0.000048020 -0.000035777 0.000188534 9 1 0.000044854 -0.000055253 0.000208257 10 1 0.000044630 0.000055268 0.000208340 11 6 0.000135415 0.000117534 0.000344524 12 6 0.000110757 -0.000000334 0.000298467 13 6 0.000135841 -0.000117457 0.000344158 14 1 -0.000055246 -0.000192534 -0.000165188 15 1 0.000028114 0.000126968 -0.000082861 16 1 0.000101949 0.000000012 -0.000111952 17 1 -0.000193255 0.000000014 -0.000161256 18 1 -0.000055493 0.000192885 -0.000165240 19 1 0.000027920 -0.000127051 -0.000082507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344524 RMS 0.000148165 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.1104130075D-04 Isotropic polarizability= 85.84 Bohr**3. 1 2 3 1 0.113459D+03 2 0.117844D-04 0.973629D+02 3 -0.147369D-01 -0.149347D-01 0.466883D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.4938032266D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.9669402985D-03 Max difference in off-diagonal hyperpolarizabilities= 9.7003301858D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.575338D+02 K= 2 block: 1 2 1 -0.836680D-04 2 0.153329D+02 -0.626078D-05 K= 3 block: 1 2 3 1 0.989132D-01 2 -0.229139D-01 -0.630355D-01 3 -0.617390D+02 0.392311D-05 0.560643D-01 Full mass-weighted force constant matrix: Low frequencies --- -130.9022 -2.2478 -0.0009 -0.0008 -0.0005 9.8963 Low frequencies --- 12.8381 170.5486 221.0988 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7683996 0.6213159 4.6397978 Diagonal vibrational hyperpolarizability: -9.7790183 0.0000218 0.0300286 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -130.9014 170.5471 221.0981 Red. masses -- 1.5980 2.3933 3.4119 Frc consts -- 0.0161 0.0410 0.0983 IR Inten -- 0.1178 0.0000 3.2598 Raman Activ -- 0.8155 2.1226 5.0887 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.12 2 1 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.09 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.24 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.24 5 6 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.12 6 6 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.16 7 6 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.16 8 1 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 0.09 9 1 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.39 10 1 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.39 11 6 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.07 12 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.11 13 6 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 -0.07 14 1 0.01 0.20 -0.26 -0.08 -0.20 0.34 0.21 0.14 -0.21 15 1 -0.01 -0.20 -0.26 0.08 0.20 0.34 -0.21 -0.14 -0.21 16 1 0.31 0.00 0.40 0.00 0.12 0.00 -0.01 0.00 -0.12 17 1 -0.31 0.00 0.40 0.00 -0.12 0.00 0.01 0.00 -0.12 18 1 0.01 -0.20 -0.26 0.08 -0.20 -0.34 0.21 -0.14 -0.21 19 1 -0.01 0.20 -0.26 -0.08 0.20 -0.34 -0.21 0.14 -0.21 4 5 6 A A A Frequencies -- 376.1968 432.2141 502.7069 Red. masses -- 3.4962 2.8311 3.0596 Frc consts -- 0.2915 0.3116 0.4556 IR Inten -- 0.6247 3.0523 0.0000 Raman Activ -- 0.1390 0.2036 0.0674 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.00 0.00 0.00 0.21 0.00 0.00 0.07 2 1 -0.32 0.05 0.00 0.00 0.00 0.59 0.00 0.00 0.04 3 6 0.02 0.20 0.00 0.00 0.00 -0.17 0.00 0.00 0.21 4 6 -0.02 0.20 0.00 0.00 0.00 -0.17 0.00 0.00 -0.21 5 6 0.11 0.05 0.00 0.00 0.00 0.21 0.00 0.00 -0.07 6 6 0.04 -0.13 0.00 0.00 0.00 -0.10 0.00 0.00 0.21 7 6 -0.04 -0.13 0.00 0.00 0.00 -0.10 0.00 0.00 -0.21 8 1 0.32 0.05 0.00 0.00 0.00 0.59 0.00 0.00 -0.04 9 1 0.08 -0.21 0.00 0.00 0.00 -0.12 0.00 0.00 0.46 10 1 -0.08 -0.21 0.00 0.00 0.00 -0.12 0.00 0.00 -0.46 11 6 0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 6 -0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.29 -0.03 0.00 -0.12 -0.08 0.07 0.18 0.19 -0.16 15 1 0.29 -0.03 0.00 0.12 0.08 0.07 -0.18 -0.19 -0.16 16 1 0.00 -0.25 0.00 0.03 0.00 0.04 0.00 0.02 0.00 17 1 0.00 -0.25 0.00 -0.03 0.00 0.04 0.00 -0.02 0.00 18 1 -0.29 -0.03 0.00 -0.12 0.08 0.07 -0.18 0.19 0.16 19 1 -0.29 -0.03 0.00 0.12 -0.08 0.07 0.18 -0.19 0.16 7 8 9 A A A Frequencies -- 529.0697 595.1833 692.7248 Red. masses -- 5.5091 6.3893 5.7272 Frc consts -- 0.9086 1.3335 1.6193 IR Inten -- 0.7081 0.3720 0.0438 Raman Activ -- 11.2639 4.1674 1.0145 Depolar (P) -- 0.4002 0.7500 0.0776 Depolar (U) -- 0.5716 0.8571 0.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.15 0.00 -0.22 0.13 0.00 0.08 -0.29 0.00 2 1 0.19 0.15 0.00 -0.10 0.13 0.00 0.12 -0.29 0.00 3 6 -0.04 0.00 0.00 -0.19 0.00 0.00 0.17 -0.02 0.00 4 6 -0.04 0.00 0.00 0.19 0.00 0.00 0.17 0.02 0.00 5 6 0.14 -0.15 0.00 0.22 0.13 0.00 0.08 0.29 0.00 6 6 0.27 -0.01 0.00 0.22 0.14 0.00 -0.07 0.03 0.00 7 6 0.27 0.01 0.00 -0.22 0.14 0.00 -0.07 -0.03 0.00 8 1 0.19 -0.15 0.00 0.10 0.13 0.00 0.12 0.29 0.00 9 1 0.20 0.13 0.00 0.35 -0.09 0.00 0.06 -0.19 0.00 10 1 0.20 -0.13 0.00 -0.35 -0.09 0.00 0.06 0.19 0.00 11 6 -0.20 0.03 0.00 -0.18 -0.18 0.00 -0.03 0.23 0.00 12 6 -0.30 0.00 0.00 0.00 -0.13 0.00 -0.27 0.00 0.00 13 6 -0.20 -0.03 0.00 0.18 -0.18 0.00 -0.03 -0.23 0.00 14 1 -0.22 0.03 0.01 -0.13 -0.18 -0.01 -0.01 0.20 0.02 15 1 -0.22 0.03 0.00 -0.13 -0.18 0.01 -0.02 0.21 -0.02 16 1 -0.29 0.00 0.01 0.00 -0.01 0.00 -0.25 0.00 0.02 17 1 -0.29 0.00 -0.01 0.00 -0.01 0.00 -0.26 0.00 -0.01 18 1 -0.22 -0.03 0.01 0.13 -0.18 0.01 -0.01 -0.20 0.02 19 1 -0.22 -0.03 0.00 0.13 -0.18 -0.01 -0.02 -0.21 -0.02 10 11 12 A A A Frequencies -- 711.9759 740.5975 779.6495 Red. masses -- 3.2542 1.1219 1.1927 Frc consts -- 0.9719 0.3625 0.4271 IR Inten -- 0.0000 11.8966 31.7225 Raman Activ -- 0.0798 1.7038 0.1831 Depolar (P) -- 0.7500 0.7496 0.7407 Depolar (U) -- 0.8571 0.8569 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.04 2 1 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.24 3 6 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.04 6 6 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.05 7 6 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 0.05 8 1 0.00 0.00 -0.35 0.00 0.00 -0.29 0.00 0.00 -0.24 9 1 0.00 0.00 0.24 0.00 0.00 -0.38 0.00 0.00 -0.43 10 1 0.00 0.00 -0.24 0.00 0.00 -0.38 0.00 0.00 -0.43 11 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.07 13 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.02 14 1 -0.19 -0.22 0.14 -0.02 -0.23 0.13 -0.08 0.19 -0.10 15 1 0.19 0.22 0.14 0.02 0.23 0.13 0.08 -0.19 -0.10 16 1 0.00 -0.10 0.00 0.30 0.00 0.18 -0.34 0.00 -0.19 17 1 0.00 0.10 0.00 -0.30 0.00 0.18 0.34 0.00 -0.19 18 1 0.19 -0.22 -0.14 -0.02 0.23 0.13 -0.08 -0.19 -0.10 19 1 -0.19 0.22 -0.14 0.02 -0.23 0.13 0.08 0.19 -0.10 13 14 15 A A A Frequencies -- 808.4930 851.8651 874.7799 Red. masses -- 4.5142 4.9419 1.2693 Frc consts -- 1.7385 2.1129 0.5723 IR Inten -- 0.4203 0.5231 0.0000 Raman Activ -- 24.1527 0.5232 4.2852 Depolar (P) -- 0.0998 0.7500 0.7500 Depolar (U) -- 0.1815 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.20 0.00 -0.06 -0.17 0.00 0.00 0.00 -0.08 2 1 -0.20 0.21 0.00 0.23 -0.17 0.00 0.00 0.00 0.56 3 6 -0.01 0.11 0.00 0.01 -0.12 0.00 0.00 0.00 -0.02 4 6 -0.01 -0.11 0.00 -0.01 -0.12 0.00 0.00 0.00 0.02 5 6 -0.08 -0.20 0.00 0.06 -0.17 0.00 0.00 0.00 0.08 6 6 -0.02 -0.02 0.00 0.23 0.15 0.00 0.00 0.00 0.06 7 6 -0.02 0.02 0.00 -0.23 0.15 0.00 0.00 0.00 -0.06 8 1 -0.20 -0.21 0.00 -0.23 -0.17 0.00 0.00 0.00 -0.56 9 1 -0.11 0.14 0.00 0.30 0.03 0.00 0.00 0.00 -0.35 10 1 -0.11 -0.14 0.00 -0.30 0.03 0.00 0.00 0.00 0.35 11 6 0.12 0.28 0.00 0.18 0.15 0.00 0.00 0.00 0.04 12 6 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 6 0.12 -0.28 0.00 -0.18 0.15 0.00 0.00 0.00 -0.04 14 1 0.23 0.24 0.01 0.21 0.12 0.01 0.03 0.13 -0.06 15 1 0.23 0.24 -0.02 0.20 0.12 -0.01 -0.03 -0.13 -0.06 16 1 -0.04 0.00 0.01 0.00 -0.19 0.00 0.00 0.09 0.00 17 1 -0.03 0.00 -0.02 0.00 -0.19 0.00 0.00 -0.09 0.00 18 1 0.23 -0.24 0.01 -0.21 0.12 -0.01 -0.03 0.13 0.06 19 1 0.23 -0.24 -0.02 -0.20 0.12 0.01 0.03 -0.13 0.06 16 17 18 A A A Frequencies -- 918.8884 930.7313 935.7312 Red. masses -- 2.8382 1.5260 1.3383 Frc consts -- 1.4120 0.7788 0.6904 IR Inten -- 0.0734 0.0000 0.4383 Raman Activ -- 2.4565 1.1659 1.4674 Depolar (P) -- 0.2465 0.7500 0.7500 Depolar (U) -- 0.3955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.10 2 1 0.04 -0.02 0.00 0.00 0.00 -0.16 0.00 0.00 0.55 3 6 -0.02 -0.03 0.00 0.00 0.00 -0.10 0.00 0.00 0.01 4 6 -0.02 0.03 0.00 0.00 0.00 0.10 0.00 0.00 0.01 5 6 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 -0.10 6 6 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 7 6 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 8 1 0.04 0.02 0.00 0.00 0.00 0.16 0.00 0.00 0.55 9 1 0.03 0.01 0.00 0.00 0.00 0.16 0.00 0.00 -0.41 10 1 0.03 -0.01 0.00 0.00 0.00 -0.16 0.00 0.00 -0.41 11 6 -0.13 0.14 0.00 0.00 0.00 0.10 0.00 0.00 0.02 12 6 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 13 6 -0.13 -0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.02 14 1 -0.36 0.21 0.00 -0.07 0.36 -0.15 0.08 0.02 -0.01 15 1 -0.35 0.21 0.00 0.07 -0.37 -0.15 -0.08 -0.02 -0.01 16 1 0.28 0.00 -0.02 0.00 0.32 0.00 0.07 0.00 0.03 17 1 0.27 0.00 0.03 0.00 -0.32 0.00 -0.07 0.00 0.03 18 1 -0.36 -0.21 0.00 0.07 0.36 0.15 0.08 -0.02 -0.01 19 1 -0.35 -0.21 0.00 -0.07 -0.37 0.15 -0.08 0.02 -0.01 19 20 21 A A A Frequencies -- 979.9543 1024.9217 1057.1209 Red. masses -- 1.2472 3.3164 2.2340 Frc consts -- 0.7057 2.0526 1.4709 IR Inten -- 0.0000 0.2164 2.1591 Raman Activ -- 0.1952 3.3796 16.5554 Depolar (P) -- 0.7500 0.7500 0.1034 Depolar (U) -- 0.8571 0.8571 0.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.01 0.02 0.00 0.09 0.09 0.00 2 1 0.00 0.00 0.39 -0.02 0.03 0.00 0.57 0.11 0.00 3 6 0.00 0.00 0.00 0.03 0.00 0.00 0.03 -0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.06 0.01 0.02 0.00 0.09 -0.09 0.00 6 6 0.00 0.00 -0.09 0.04 0.00 0.00 -0.14 -0.14 0.00 7 6 0.00 0.00 0.09 -0.04 0.00 0.00 -0.14 0.14 0.00 8 1 0.00 0.00 -0.39 0.02 0.03 0.00 0.57 -0.11 0.00 9 1 0.00 0.00 0.58 0.09 -0.09 0.00 -0.05 -0.32 0.00 10 1 0.00 0.00 -0.58 -0.09 -0.09 0.00 -0.05 0.32 0.00 11 6 0.00 0.00 0.00 0.13 -0.19 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.13 -0.19 0.00 -0.01 0.00 0.00 14 1 0.00 -0.01 0.00 0.16 -0.17 -0.02 -0.05 0.01 0.00 15 1 0.00 0.01 0.00 0.16 -0.17 0.02 -0.05 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.51 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.51 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.16 -0.17 0.02 -0.05 -0.01 0.00 19 1 0.00 0.01 0.00 -0.16 -0.17 -0.02 -0.05 -0.01 0.00 22 23 24 A A A Frequencies -- 1064.2786 1118.6063 1177.8726 Red. masses -- 1.7778 2.4175 1.1842 Frc consts -- 1.1864 1.7822 0.9680 IR Inten -- 0.6857 1.0848 0.0000 Raman Activ -- 0.5263 0.1661 0.0900 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.03 0.18 0.00 0.00 0.00 0.01 2 1 0.00 0.00 -0.15 0.32 0.18 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.08 -0.05 -0.13 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.08 0.05 -0.13 0.00 0.00 0.00 0.07 5 6 0.00 0.00 0.03 -0.03 0.18 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.15 -0.32 0.18 0.00 0.00 0.00 0.02 9 1 0.00 0.00 0.01 0.21 -0.46 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.01 -0.21 -0.46 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.14 0.06 0.05 0.00 0.00 0.00 0.05 12 6 0.00 0.00 -0.13 0.00 0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.14 -0.06 0.05 0.00 0.00 0.00 -0.05 14 1 0.31 0.24 -0.10 -0.01 0.06 0.01 0.44 -0.02 -0.02 15 1 -0.31 -0.24 -0.10 -0.01 0.05 -0.01 -0.44 0.02 -0.02 16 1 0.32 0.00 0.11 0.00 -0.19 0.00 0.00 -0.31 0.00 17 1 -0.32 0.00 0.10 0.00 -0.19 0.00 0.00 0.31 0.00 18 1 0.31 -0.24 -0.10 0.01 0.06 -0.01 -0.44 -0.02 0.02 19 1 -0.31 0.24 -0.10 0.01 0.05 0.01 0.44 0.02 0.02 25 26 27 A A A Frequencies -- 1190.3220 1192.4639 1241.9635 Red. masses -- 1.1159 2.1420 1.1932 Frc consts -- 0.9316 1.7946 1.0844 IR Inten -- 0.0885 0.3969 0.0125 Raman Activ -- 5.8400 2.0573 14.9422 Depolar (P) -- 0.5789 0.7500 0.7495 Depolar (U) -- 0.7333 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.09 -0.02 0.00 0.00 0.00 0.01 2 1 0.37 -0.01 0.00 0.40 -0.01 0.00 0.01 0.00 -0.02 3 6 -0.02 -0.01 0.00 0.13 0.10 0.00 0.00 0.00 -0.03 4 6 -0.02 0.01 0.00 -0.13 0.10 0.00 0.00 0.00 -0.03 5 6 0.02 0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 0.01 6 6 -0.02 0.06 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 8 1 0.37 0.01 0.00 -0.40 -0.01 0.00 0.01 0.00 -0.02 9 1 -0.29 0.52 0.00 0.30 -0.36 0.00 0.00 -0.01 0.00 10 1 -0.29 -0.52 0.00 -0.30 -0.36 0.00 0.01 0.01 0.00 11 6 0.01 0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.03 12 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.11 13 6 0.01 -0.01 0.00 0.06 -0.02 0.00 0.00 0.00 -0.03 14 1 0.03 0.00 0.00 -0.16 0.01 0.00 0.44 -0.19 0.02 15 1 0.03 0.00 0.00 -0.16 0.01 0.00 -0.43 0.19 0.02 16 1 0.00 0.00 0.00 0.00 0.15 0.00 -0.20 0.00 -0.04 17 1 0.00 0.00 0.00 0.00 0.15 0.00 0.21 0.00 -0.04 18 1 0.03 0.00 0.00 0.16 0.01 0.00 0.44 0.19 0.02 19 1 0.03 0.00 0.00 0.16 0.01 0.00 -0.43 -0.19 0.02 28 29 30 A A A Frequencies -- 1244.3333 1248.8952 1286.6523 Red. masses -- 2.1445 1.2447 1.0678 Frc consts -- 1.9564 1.1439 1.0415 IR Inten -- 2.0122 1.1494 0.0002 Raman Activ -- 10.6512 14.1112 8.1023 Depolar (P) -- 0.1380 0.7500 0.7500 Depolar (U) -- 0.2426 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 1 -0.38 0.08 0.00 -0.38 0.02 0.00 0.00 0.00 0.00 3 6 0.19 0.05 0.00 0.07 -0.02 0.00 0.00 0.00 -0.01 4 6 0.19 -0.05 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 5 6 0.02 -0.07 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 6 -0.07 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 7 6 -0.07 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 8 1 -0.38 -0.08 0.00 0.38 0.02 0.00 0.00 0.00 0.00 9 1 -0.22 0.26 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 10 1 -0.22 -0.26 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.03 -0.06 0.00 0.06 -0.03 0.00 0.00 0.00 -0.05 12 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 6 -0.03 0.06 0.00 -0.06 -0.03 0.00 0.00 0.00 0.05 14 1 -0.28 0.01 0.00 -0.38 0.10 0.00 0.22 -0.15 0.01 15 1 -0.31 0.03 0.00 -0.38 0.10 0.00 -0.23 0.15 0.01 16 1 -0.05 0.00 -0.01 0.00 -0.19 0.00 0.00 0.59 0.00 17 1 -0.03 0.00 0.01 0.00 -0.18 0.00 0.00 -0.59 0.00 18 1 -0.28 -0.01 0.00 0.38 0.10 0.00 -0.22 -0.15 -0.01 19 1 -0.31 -0.03 0.00 0.38 0.10 0.00 0.23 0.15 -0.01 31 32 33 A A A Frequencies -- 1317.6724 1330.9094 1356.0957 Red. masses -- 2.8909 1.4313 1.4908 Frc consts -- 2.9573 1.4938 1.6153 IR Inten -- 0.1293 0.0710 0.7514 Raman Activ -- 16.8431 1.1631 0.0932 Depolar (P) -- 0.2743 0.7500 0.7500 Depolar (U) -- 0.4305 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.00 -0.03 -0.03 0.00 0.04 -0.01 0.00 2 1 0.12 -0.01 0.00 0.45 -0.03 0.00 -0.22 -0.01 0.00 3 6 0.00 -0.17 0.00 -0.06 0.07 0.00 0.05 0.00 0.00 4 6 0.00 0.17 0.00 0.06 0.07 0.00 -0.05 0.00 0.00 5 6 -0.12 0.01 0.00 0.03 -0.03 0.00 -0.04 -0.01 0.00 6 6 0.07 -0.10 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 7 6 0.07 0.10 0.00 0.00 -0.03 0.00 -0.01 0.02 0.00 8 1 0.12 0.01 0.00 -0.45 -0.03 0.00 0.22 -0.01 0.00 9 1 -0.04 0.10 0.00 -0.13 0.19 0.00 0.11 -0.15 0.00 10 1 -0.04 -0.10 0.00 0.13 0.19 0.00 -0.11 -0.15 0.00 11 6 0.16 -0.01 0.00 0.03 -0.05 0.00 -0.09 -0.01 0.00 12 6 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.13 0.00 13 6 0.16 0.01 0.00 -0.03 -0.05 0.00 0.09 -0.01 0.00 14 1 -0.42 0.13 0.02 -0.17 0.02 -0.01 0.22 -0.10 0.00 15 1 -0.42 0.13 -0.02 -0.17 0.02 0.01 0.22 -0.10 0.00 16 1 -0.06 0.00 0.02 0.00 -0.41 0.00 0.00 -0.53 0.00 17 1 -0.06 0.00 -0.02 0.00 -0.41 0.00 0.00 -0.53 0.00 18 1 -0.42 -0.13 0.02 0.17 0.02 0.01 -0.22 -0.10 0.00 19 1 -0.42 -0.13 -0.02 0.17 0.02 -0.01 -0.22 -0.10 0.00 34 35 36 A A A Frequencies -- 1378.2849 1504.5718 1509.2687 Red. masses -- 3.0791 2.3375 1.1612 Frc consts -- 3.4463 3.1177 1.5584 IR Inten -- 6.6281 3.6913 1.6706 Raman Activ -- 7.7098 1.9574 18.5842 Depolar (P) -- 0.2790 0.7500 0.5623 Depolar (U) -- 0.4362 0.8571 0.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.01 -0.10 0.00 -0.04 0.00 0.00 2 1 -0.02 0.00 0.00 -0.07 -0.12 0.00 0.13 0.00 0.00 3 6 -0.14 0.11 0.00 -0.12 0.06 0.00 0.02 0.04 0.00 4 6 -0.14 -0.11 0.00 0.12 0.06 0.00 0.02 -0.04 0.00 5 6 0.13 0.00 0.00 -0.01 -0.10 0.00 -0.04 0.00 0.00 6 6 -0.06 0.15 0.00 -0.14 0.11 0.00 0.01 0.01 0.00 7 6 -0.06 -0.15 0.00 0.14 0.11 0.00 0.01 -0.01 0.00 8 1 -0.02 0.00 0.00 0.07 -0.12 0.00 0.13 0.00 0.00 9 1 0.14 -0.20 0.00 0.24 -0.57 0.00 0.04 -0.03 0.00 10 1 0.14 0.20 0.00 -0.24 -0.57 0.00 0.04 0.03 0.00 11 6 0.14 -0.02 0.00 0.04 -0.03 0.00 -0.01 -0.05 0.00 12 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 13 6 0.14 0.02 0.00 -0.04 -0.03 0.00 -0.01 0.05 0.00 14 1 -0.40 0.13 0.00 -0.05 0.10 -0.07 0.05 0.30 -0.25 15 1 -0.40 0.13 0.00 -0.05 0.10 0.07 0.05 0.30 0.25 16 1 -0.02 0.00 0.02 0.00 0.01 0.00 -0.32 0.00 -0.25 17 1 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.32 0.00 0.25 18 1 -0.40 -0.13 0.00 0.05 0.10 0.07 0.05 -0.30 -0.25 19 1 -0.40 -0.13 0.00 0.05 0.10 -0.07 0.05 -0.30 0.25 37 38 39 A A A Frequencies -- 1518.6761 1534.7514 1544.4213 Red. masses -- 1.0980 2.0769 1.1272 Frc consts -- 1.4920 2.8823 1.5841 IR Inten -- 1.6468 16.6405 0.3606 Raman Activ -- 23.0672 1.4160 26.7088 Depolar (P) -- 0.7500 0.5937 0.4161 Depolar (U) -- 0.8571 0.7450 0.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.14 0.00 0.00 0.03 0.00 0.00 2 1 -0.01 -0.01 0.00 -0.47 -0.01 0.00 -0.10 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.08 -0.12 0.00 -0.01 -0.02 0.00 4 6 0.01 0.01 0.00 -0.08 0.12 0.00 -0.01 0.02 0.00 5 6 0.00 -0.01 0.00 0.14 0.00 0.00 0.03 0.00 0.00 6 6 -0.01 0.01 0.00 -0.03 -0.07 0.00 -0.01 -0.02 0.00 7 6 0.01 0.01 0.00 -0.03 0.07 0.00 -0.01 0.02 0.00 8 1 0.01 -0.01 0.00 -0.47 0.01 0.00 -0.10 0.01 0.00 9 1 0.02 -0.05 0.00 -0.17 0.14 0.00 -0.05 0.04 0.00 10 1 -0.02 -0.05 0.00 -0.17 -0.14 0.00 -0.05 -0.04 0.00 11 6 0.02 0.05 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 12 6 0.00 0.01 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 13 6 -0.02 0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 14 1 -0.11 -0.37 0.31 0.09 0.05 -0.04 0.08 0.24 -0.20 15 1 -0.11 -0.37 -0.31 0.09 0.05 0.04 0.08 0.24 0.20 16 1 0.00 0.01 0.00 -0.30 0.00 -0.24 0.41 0.00 0.33 17 1 0.00 0.01 0.00 -0.31 0.00 0.24 0.41 0.00 -0.33 18 1 0.11 -0.37 -0.31 0.09 -0.05 -0.04 0.08 -0.24 -0.20 19 1 0.11 -0.37 0.31 0.09 -0.05 0.04 0.08 -0.24 0.20 40 41 42 A A A Frequencies -- 1645.3875 1663.4631 3040.4391 Red. masses -- 6.1176 6.1838 1.0594 Frc consts -- 9.7582 10.0817 5.7700 IR Inten -- 2.0283 0.5031 66.9384 Raman Activ -- 9.9820 19.0070 65.7730 Depolar (P) -- 0.7006 0.7500 0.7500 Depolar (U) -- 0.8240 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.00 0.35 0.00 0.00 0.00 0.00 0.00 2 1 0.06 0.17 0.00 -0.45 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.30 0.00 -0.26 0.06 0.00 0.00 0.00 0.00 4 6 0.09 0.30 0.00 0.26 0.06 0.00 0.00 0.00 0.00 5 6 -0.02 -0.16 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.32 0.00 0.19 -0.08 0.00 0.00 0.00 0.00 7 6 -0.08 -0.32 0.00 -0.19 -0.08 0.00 0.00 0.00 0.00 8 1 0.06 -0.17 0.00 0.45 0.00 0.00 0.00 0.01 0.00 9 1 0.29 -0.31 0.00 0.02 0.24 0.00 0.00 0.00 0.00 10 1 0.29 0.31 0.00 -0.02 0.24 0.00 0.00 0.00 0.00 11 6 -0.03 0.02 0.00 0.04 0.00 0.00 0.01 0.05 0.00 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.03 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.05 0.00 14 1 0.14 0.06 -0.07 -0.04 0.03 -0.01 -0.08 -0.27 -0.41 15 1 0.14 0.06 0.07 -0.04 0.03 0.01 -0.08 -0.27 0.41 16 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 18 1 0.14 -0.06 -0.07 0.04 0.03 0.01 0.08 -0.27 0.41 19 1 0.14 -0.06 0.07 0.04 0.03 -0.01 0.08 -0.27 -0.41 43 44 45 A A A Frequencies -- 3040.8184 3063.0831 3066.7807 Red. masses -- 1.0603 1.1056 1.1043 Frc consts -- 5.7764 6.1120 6.1195 IR Inten -- 4.7178 27.4584 0.0009 Raman Activ -- 191.6592 12.9855 140.8098 Depolar (P) -- 0.0270 0.7500 0.7500 Depolar (U) -- 0.0526 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 12 6 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 6 -0.01 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.07 14 1 0.08 0.27 0.40 -0.08 -0.28 -0.38 0.08 0.29 0.40 15 1 0.08 0.27 -0.40 0.08 0.27 -0.38 -0.08 -0.29 0.40 16 1 -0.08 0.00 0.12 -0.13 0.00 0.17 0.00 0.00 0.00 17 1 -0.08 0.00 -0.12 0.13 0.00 0.17 0.00 0.00 0.00 18 1 0.08 -0.27 0.40 -0.08 0.28 -0.38 -0.08 0.29 -0.40 19 1 0.08 -0.27 -0.40 0.08 -0.28 -0.38 0.08 -0.29 -0.40 46 47 48 A A A Frequencies -- 3079.4968 3117.1871 3172.4867 Red. masses -- 1.0612 1.1062 1.0855 Frc consts -- 5.9294 6.3329 6.4372 IR Inten -- 55.5368 44.6310 9.6123 Raman Activ -- 164.7314 106.0981 16.3059 Depolar (P) -- 0.0619 0.7500 0.7500 Depolar (U) -- 0.1166 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.22 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.22 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.07 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 -0.02 -0.06 -0.09 -0.02 -0.09 -0.12 0.00 0.00 0.00 15 1 -0.02 -0.06 0.08 0.02 0.09 -0.12 0.00 0.00 0.00 16 1 -0.39 0.00 0.57 0.40 0.00 -0.54 0.00 0.00 0.00 17 1 -0.39 0.00 -0.57 -0.40 0.00 -0.54 0.00 0.00 0.00 18 1 -0.02 0.06 -0.09 -0.02 0.09 -0.12 0.00 0.00 0.00 19 1 -0.02 0.06 0.08 0.02 -0.09 -0.12 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3177.3072 3190.0188 3204.2562 Red. masses -- 1.0887 1.0923 1.0970 Frc consts -- 6.4755 6.5493 6.6360 IR Inten -- 2.1949 37.0653 31.4466 Raman Activ -- 143.1972 64.1214 256.0399 Depolar (P) -- 0.5381 0.7500 0.1167 Depolar (U) -- 0.6997 0.8571 0.2091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 2 1 0.00 0.66 0.00 0.00 0.44 0.00 0.00 -0.25 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 6 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 0.00 7 6 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 8 1 0.00 -0.66 0.00 0.00 0.44 0.00 0.00 0.25 0.00 9 1 0.22 0.13 0.00 0.48 0.27 0.00 0.57 0.33 0.00 10 1 0.22 -0.13 0.00 -0.48 0.27 0.00 0.57 -0.33 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 511.681291220.008751698.46769 X 1.00000 0.00000 0.00004 Y 0.00000 1.00000 0.00029 Z -0.00004 -0.00029 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16927 0.07099 0.05100 Rotational constants (GHZ): 3.52708 1.47929 1.06257 1 imaginary frequencies ignored. Zero-point vibrational energy 432780.3 (Joules/Mol) 103.43697 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.38 318.11 541.26 621.86 723.28 (Kelvin) 761.21 856.34 996.68 1024.37 1065.55 1121.74 1163.24 1225.64 1258.61 1322.07 1339.11 1346.31 1409.93 1474.63 1520.96 1531.26 1609.42 1694.69 1712.61 1715.69 1786.91 1790.32 1796.88 1851.20 1895.83 1914.88 1951.12 1983.04 2164.74 2171.50 2185.03 2208.16 2222.08 2367.34 2393.35 4374.51 4375.05 4407.09 4412.41 4430.70 4484.93 4564.50 4571.43 4589.72 4610.20 Zero-point correction= 0.164837 (Hartree/Particle) Thermal correction to Energy= 0.171085 Thermal correction to Enthalpy= 0.172029 Thermal correction to Gibbs Free Energy= 0.134280 Sum of electronic and zero-point Energies= -348.821608 Sum of electronic and thermal Energies= -348.815360 Sum of electronic and thermal Enthalpies= -348.814416 Sum of electronic and thermal Free Energies= -348.852165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.357 26.176 79.450 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.452 Vibrational 105.580 20.214 10.785 Vibration 1 0.626 1.879 2.429 Vibration 2 0.648 1.809 1.950 Vibration 3 0.747 1.521 1.054 Vibration 4 0.793 1.400 0.851 Vibration 5 0.858 1.244 0.651 Vibration 6 0.884 1.186 0.589 Vibration 7 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.172094D-61 -61.764234 -142.217405 Total V=0 0.113633D+15 14.055504 32.363994 Vib (Bot) 0.925762D-75 -75.033500 -172.771020 Vib (Bot) 1 0.118143D+01 0.072409 0.166728 Vib (Bot) 2 0.894230D+00 -0.048551 -0.111792 Vib (Bot) 3 0.481888D+00 -0.317054 -0.730043 Vib (Bot) 4 0.402433D+00 -0.395306 -0.910226 Vib (Bot) 5 0.326150D+00 -0.486583 -1.120398 Vib (Bot) 6 0.302545D+00 -0.519210 -1.195524 Vib (Bot) 7 0.252122D+00 -0.598389 -1.377841 Vib (V=0) 0.611277D+01 0.786238 1.810380 Vib (V=0) 1 0.178288D+01 0.251122 0.578231 Vib (V=0) 2 0.152452D+01 0.183134 0.421682 Vib (V=0) 3 0.119442D+01 0.077156 0.177659 Vib (V=0) 4 0.114184D+01 0.057604 0.132637 Vib (V=0) 5 0.109697D+01 0.040195 0.092552 Vib (V=0) 6 0.108441D+01 0.035193 0.081035 Vib (V=0) 7 0.105997D+01 0.025293 0.058240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504324D+08 7.702710 17.736145 Rotational 0.368601D+06 5.566556 12.817469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136183 -0.000164939 0.000002150 2 1 -0.000036751 0.000047268 0.000000774 3 6 0.000087363 0.000158164 -0.000003179 4 6 -0.000090042 0.000155881 -0.000002633 5 6 -0.000133544 -0.000167596 0.000002465 6 6 -0.000085835 0.000124131 -0.000000652 7 6 0.000083696 0.000125211 -0.000000445 8 1 0.000036108 0.000048260 0.000000669 9 1 0.000056067 -0.000043718 0.000000186 10 1 -0.000055233 -0.000044513 0.000000106 11 6 -0.000110896 -0.000134595 0.000009600 12 6 0.000001290 -0.000106819 -0.000010134 13 6 0.000113153 -0.000133134 0.000009979 14 1 0.000032818 0.000015364 0.000029541 15 1 0.000025772 0.000010538 -0.000039125 16 1 -0.000000465 0.000048401 -0.000011307 17 1 -0.000000373 0.000036804 0.000021908 18 1 -0.000033434 0.000015024 0.000029355 19 1 -0.000025877 0.000010267 -0.000039258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167596 RMS 0.000073208 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000136( 1) -0.000165( 20) 0.000002( 39) 2 H -0.000037( 2) 0.000047( 21) 0.000001( 40) 3 C 0.000087( 3) 0.000158( 22) -0.000003( 41) 4 C -0.000090( 4) 0.000156( 23) -0.000003( 42) 5 C -0.000134( 5) -0.000168( 24) 0.000002( 43) 6 C -0.000086( 6) 0.000124( 25) -0.000001( 44) 7 C 0.000084( 7) 0.000125( 26) 0.000000( 45) 8 H 0.000036( 8) 0.000048( 27) 0.000001( 46) 9 H 0.000056( 9) -0.000044( 28) 0.000000( 47) 10 H -0.000055( 10) -0.000045( 29) 0.000000( 48) 11 C -0.000111( 11) -0.000135( 30) 0.000010( 49) 12 C 0.000001( 12) -0.000107( 31) -0.000010( 50) 13 C 0.000113( 13) -0.000133( 32) 0.000010( 51) 14 H 0.000033( 14) 0.000015( 33) 0.000030( 52) 15 H 0.000026( 15) 0.000011( 34) -0.000039( 53) 16 H 0.000000( 16) 0.000048( 35) -0.000011( 54) 17 H 0.000000( 17) 0.000037( 36) 0.000022( 55) 18 H -0.000033( 18) 0.000015( 37) 0.000029( 56) 19 H -0.000026( 19) 0.000010( 38) -0.000039( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000167596 RMS 0.000073208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00106 0.00266 0.00654 0.01656 0.01693 Eigenvalues --- 0.02299 0.02906 0.03890 0.03915 0.04445 Eigenvalues --- 0.04652 0.05334 0.05496 0.05678 0.05936 Eigenvalues --- 0.06200 0.06629 0.07225 0.07861 0.10629 Eigenvalues --- 0.11132 0.11790 0.12923 0.14411 0.14426 Eigenvalues --- 0.15699 0.18088 0.20104 0.20977 0.21441 Eigenvalues --- 0.26914 0.28325 0.30247 0.34754 0.44898 Eigenvalues --- 0.46348 0.59350 0.62697 0.68638 0.73680 Eigenvalues --- 0.76449 0.77679 0.79302 0.82413 0.90133 Eigenvalues --- 0.90752 0.93575 1.07969 1.11520 1.26082 Eigenvalues --- 1.28377 Eigenvalue 1 out of range, new value = 0.001056 Eigenvector: 1 X1 0.00002 Y1 0.00007 Z1 0.01837 X2 0.00002 Y2 0.00006 Z2 0.01721 X3 0.00001 Y3 0.00004 Z3 -0.01750 X4 -0.00002 Y4 0.00004 Z4 -0.01750 X5 -0.00001 Y5 0.00007 Z5 0.01837 X6 0.00002 Y6 0.00007 Z6 0.05202 X7 0.00001 Y7 0.00007 Z7 0.05202 X8 -0.00001 Y8 0.00006 Z8 0.01721 X9 0.00003 Y9 0.00007 Z9 0.07797 X10 0.00002 Y10 0.00008 Z10 0.07797 X11 -0.00021 Y11 0.00010 Z11 -0.11586 X12 0.00005 Y12 -0.00033 Z12 0.16220 X13 0.00014 Y13 0.00010 Z13 -0.11586 X14 0.20063 Y14 0.00733 Z14 -0.26457 X15 -0.20163 Y15 -0.00688 Z15 -0.26394 X16 -0.00241 Y16 0.30205 Z16 0.38950 X17 0.00265 Y17 -0.30383 Z17 0.38832 X18 -0.20088 Y18 0.00398 Z18 -0.26444 X19 0.20156 Y19 -0.00350 Z19 -0.26406 Angle between quadratic step and forces= 82.14 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000005 0.000055 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.66997 0.00014 0.00000 0.00057 0.00057 2.67054 Y1 -1.98000 -0.00016 0.00000 -0.00001 -0.00001 -1.98002 Z1 -0.00071 0.00000 0.00000 0.00029 0.00034 -0.00037 X2 4.72597 -0.00004 0.00000 0.00045 0.00045 4.72641 Y2 -1.97005 0.00005 0.00000 0.00086 0.00085 -1.96920 Z2 -0.00134 0.00000 0.00000 0.00028 0.00034 -0.00100 X3 1.31938 0.00009 0.00000 0.00010 0.00010 1.31948 Y3 0.28542 0.00016 0.00000 0.00003 0.00002 0.28545 Z3 -0.00075 0.00000 0.00000 -0.00004 0.00001 -0.00074 X4 -1.32396 -0.00009 0.00000 -0.00010 -0.00010 -1.32407 Y4 0.26336 0.00016 0.00000 0.00002 0.00002 0.26337 Z4 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00005 X5 -2.63653 -0.00013 0.00000 -0.00057 -0.00057 -2.63711 Y5 -2.02431 -0.00017 0.00000 -0.00002 -0.00003 -2.02434 Z5 0.00084 0.00000 0.00000 0.00031 0.00037 0.00121 X6 -1.28590 -0.00009 0.00000 -0.00011 -0.00011 -1.28602 Y6 -4.29238 0.00012 0.00000 0.00055 0.00054 -4.29184 Z6 0.00097 0.00000 0.00000 0.00051 0.00056 0.00153 X7 1.35740 0.00008 0.00000 0.00010 0.00010 1.35751 Y7 -4.27031 0.00013 0.00000 0.00055 0.00054 -4.26977 Z7 0.00019 0.00000 0.00000 0.00049 0.00055 0.00074 X8 -4.69241 0.00004 0.00000 -0.00046 -0.00046 -4.69287 Y8 -2.04870 0.00005 0.00000 0.00086 0.00085 -2.04785 Z8 0.00142 0.00000 0.00000 0.00032 0.00037 0.00179 X9 -2.29455 0.00006 0.00000 0.00140 0.00140 -2.29315 Y9 -6.08182 -0.00004 0.00000 -0.00035 -0.00036 -6.08217 Z9 0.00168 0.00000 0.00000 0.00064 0.00070 0.00238 X10 2.39578 -0.00006 0.00000 -0.00139 -0.00139 2.39439 Y10 -6.04266 -0.00004 0.00000 -0.00037 -0.00038 -6.04304 Z10 0.00031 0.00000 0.00000 0.00062 0.00067 0.00099 X11 2.34726 -0.00011 0.00000 -0.00011 -0.00011 2.34715 Y11 2.95459 -0.00013 0.00000 -0.00039 -0.00040 2.95419 Z11 -0.00199 0.00001 0.00000 -0.00127 -0.00122 -0.00321 X12 -0.03911 0.00000 0.00000 0.00000 0.00000 -0.03910 Y12 4.68388 -0.00011 0.00000 -0.00039 -0.00040 4.68348 Z12 0.00203 -0.00001 0.00000 0.00175 0.00180 0.00384 X13 -2.39627 0.00011 0.00000 0.00011 0.00011 -2.39616 Y13 2.91498 -0.00013 0.00000 -0.00039 -0.00040 2.91458 Z13 -0.00058 0.00001 0.00000 -0.00129 -0.00123 -0.00182 X14 3.54765 0.00003 0.00000 0.00239 0.00239 3.55004 Y14 3.30224 0.00002 0.00000 0.00007 0.00006 3.30230 Z14 1.65370 0.00003 0.00000 -0.00300 -0.00295 1.65075 X15 3.54223 0.00003 0.00000 -0.00229 -0.00229 3.53994 Y15 3.30248 0.00001 0.00000 -0.00042 -0.00043 3.30205 Z15 -1.66158 -0.00004 0.00000 -0.00307 -0.00302 -1.66460 X16 -0.04996 0.00000 0.00000 -0.00002 -0.00002 -0.04998 Y16 5.92438 0.00005 0.00000 0.00335 0.00335 5.92773 Z16 -1.65229 -0.00001 0.00000 0.00441 0.00446 -1.64783 X17 -0.04892 0.00000 0.00000 0.00003 0.00003 -0.04889 Y17 5.91739 0.00004 0.00000 -0.00348 -0.00348 5.91391 Z17 1.66160 0.00002 0.00000 0.00420 0.00426 1.66585 X18 -3.60130 -0.00003 0.00000 -0.00242 -0.00242 -3.60372 Y18 3.24254 0.00002 0.00000 0.00005 0.00004 3.24258 Z18 1.65584 0.00003 0.00000 -0.00304 -0.00299 1.65285 X19 -3.59788 -0.00003 0.00000 0.00232 0.00232 -3.59556 Y19 3.24287 0.00001 0.00000 -0.00040 -0.00040 3.24247 Z19 -1.65945 -0.00004 0.00000 -0.00311 -0.00306 -1.66250 Item Value Threshold Converged? 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 1 hours 42 minutes 40.0 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 18:09:58 2010.