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= 2432. 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 16-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; ---------------- Toluene ( C7H8 ) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.14283 0.424 0.00014 H 2.23075 0.41945 0.00026 C 0.45687 1.64088 0.00001 C -0.93754 1.65851 -0.00004 C -1.63956 0.45041 0.00007 C -0.9496 -0.76097 0.0002 C 0.45281 -0.79385 0.00017 H 1.01449 2.57407 0.00004 H -1.47413 2.60358 -0.00008 H -2.72669 0.45245 0.00014 H -1.50515 -1.69682 0.00037 C 1.19204 -2.11253 -0.00036 H 2.27631 -1.96281 0.00641 H 0.93349 -2.71761 0.87766 H 0.94379 -2.71104 -0.88588 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 1.142826 0.424004 0.000141 2 1 0 2.230750 0.419447 0.000256 3 6 0 0.456875 1.640883 0.000009 4 6 0 -0.937537 1.658507 -0.000040 5 6 0 -1.639556 0.450414 0.000067 6 6 0 -0.949603 -0.760972 0.000197 7 6 0 0.452808 -0.793848 0.000165 8 1 0 1.014494 2.574068 0.000037 9 1 0 -1.474133 2.603581 -0.000076 10 1 0 -2.726691 0.452448 0.000143 11 1 0 -1.505152 -1.696816 0.000370 12 6 0 1.192044 -2.112533 -0.000358 13 1 0 2.276313 -1.962809 0.006407 14 1 0 0.933487 -2.717607 0.877655 15 1 0 0.943794 -2.711040 -0.885879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087934 0.000000 3 C 1.396898 2.153727 0.000000 4 C 2.419072 3.401957 1.394523 0.000000 5 C 2.782508 3.870430 2.410858 1.397254 0.000000 6 C 2.404668 3.392350 2.783359 2.419509 1.394092 7 C 1.399746 2.152479 2.434734 2.819061 2.434374 8 H 2.153891 2.474201 1.087094 2.156079 3.399101 9 H 3.405736 4.300768 2.157680 1.086785 2.159512 10 H 3.869622 4.957551 3.398157 2.157696 1.087137 11 H 3.392589 4.293662 3.871664 3.402995 2.151432 12 C 2.537014 2.736756 3.824736 4.330803 3.819249 13 H 2.642291 2.382700 4.036953 4.841776 4.599752 14 H 3.268573 3.506256 4.471448 4.839571 4.174574 15 H 3.263915 3.498777 4.467786 4.839117 4.177725 6 7 8 9 10 6 C 0.000000 7 C 1.402797 0.000000 8 H 3.870422 3.414433 0.000000 9 H 3.405195 3.905846 2.488802 0.000000 10 H 2.151843 3.415035 4.300899 2.489232 0.000000 11 H 1.088319 2.156144 4.958736 4.300509 2.472143 12 C 2.532464 1.511754 4.689963 5.417586 4.683547 13 H 3.442526 2.166028 4.709085 5.909129 5.555497 14 H 2.853836 2.168383 5.364569 5.906106 4.920993 15 H 2.858819 2.168355 5.359311 5.905609 4.925967 11 12 13 14 15 11 H 0.000000 12 C 2.729045 0.000000 13 H 3.790813 1.094578 0.000000 14 H 2.785427 1.097212 1.769739 0.000000 15 H 2.794892 1.097263 1.769641 1.763577 0.000000 Stoichiometry C7H8 Framework group C1[X(C7H8)] Deg. of freedom 39 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 -0.191125 1.203870 -0.000141 2 1 0 -0.728773 2.149668 -0.000256 3 6 0 1.205772 1.203056 -0.000009 4 6 0 1.905153 -0.003410 0.000040 5 6 0 1.196776 -1.207785 -0.000067 6 6 0 -0.197298 -1.200791 -0.000197 7 6 0 -0.913895 0.005165 -0.000165 8 1 0 1.745427 2.146744 -0.000037 9 1 0 2.991931 -0.007406 0.000076 10 1 0 1.731837 -2.154134 -0.000143 11 1 0 -0.740285 -2.143978 -0.000370 12 6 0 -2.425646 0.002471 0.000358 13 1 0 -2.827058 1.020766 -0.006407 14 1 0 -2.826082 -0.519656 -0.877655 15 1 0 -2.825416 -0.507453 0.885879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5336614 2.5079356 1.7444574 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.361174832521 2.274983714799 -0.000266455413 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 -0.361174832521 2.274983714799 -0.000266455413 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 -0.361174832521 2.274983714799 -0.000266455413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.361174832521 2.274983714799 -0.000266455413 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.377180696614 4.062284256540 -0.000482896330 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 -1.377180696614 4.062284256540 -0.000482896330 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.278579089162 2.273446503601 -0.000016539869 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 2.278579089162 2.273446503601 -0.000016539869 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 2.278579089162 2.273446503601 -0.000016539869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.278579089162 2.273446503601 -0.000016539869 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.600217987302 -0.006444653971 0.000074840673 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 3.600217987302 -0.006444653971 0.000074840673 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 3.600217987302 -0.006444653971 0.000074840673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.600217987302 -0.006444653971 0.000074840673 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.261578120568 -2.282383729299 -0.000126249243 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 2.261578120568 -2.282383729299 -0.000126249243 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 2.261578120568 -2.282383729299 -0.000126249243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.261578120568 -2.282383729299 -0.000126249243 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -0.372839991402 -2.269165490331 -0.000371364108 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 -0.372839991402 -2.269165490331 -0.000371364108 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 -0.372839991402 -2.269165490331 -0.000371364108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -0.372839991402 -2.269165490331 -0.000371364108 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -1.727010599143 0.009759576161 -0.000312325870 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 -1.727010599143 0.009759576161 -0.000312325870 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 -1.727010599143 0.009759576161 -0.000312325870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -1.727010599143 0.009759576161 -0.000312325870 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.298378216583 4.056758262070 -0.000070038016 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 3.298378216583 4.056758262070 -0.000070038016 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.653930011181 -0.013995514582 0.000142832074 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 5.653930011181 -0.013995514582 0.000142832074 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.272698233725 -4.070722987430 -0.000269619533 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 3.272698233725 -4.070722987430 -0.000269619533 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.398936210177 -4.051532009278 -0.000699311338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.398936210177 -4.051532009278 -0.000699311338 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -4.583806648903 0.004669875232 0.000675938537 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 36 SP 3 bf 102 - 105 -4.583806648903 0.004669875232 0.000675938537 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 37 SP 1 bf 106 - 109 -4.583806648903 0.004669875232 0.000675938537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -4.583806648903 0.004669875232 0.000675938537 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.342364549027 1.928968307783 -0.012107810883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.342364549027 1.928968307783 -0.012107810883 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -5.340521370545 -0.982007846886 -1.658528433927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -5.340521370545 -0.982007846886 -1.658528433927 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.339262385499 -0.958947245371 1.674068209710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.339262385499 -0.958947245371 1.674068209710 0.1612777588D+00 0.1000000000D+01 There are 121 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 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) 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) 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) = -271.566621194 A.U. after 14 cycles Convg = 0.2828D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 28 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 66.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19277 -10.18467 -10.18429 -10.18277 -10.18203 Alpha occ. eigenvalues -- -10.18184 -10.18150 -0.84767 -0.76470 -0.73684 Alpha occ. eigenvalues -- -0.67974 -0.59808 -0.57745 -0.50483 -0.45167 Alpha occ. eigenvalues -- -0.44977 -0.41577 -0.41328 -0.40228 -0.38087 Alpha occ. eigenvalues -- -0.34746 -0.33598 -0.33320 -0.24362 -0.23532 Alpha virt. eigenvalues -- 0.00370 0.00841 0.09556 0.12178 0.13769 Alpha virt. eigenvalues -- 0.14814 0.16037 0.17422 0.18947 0.19807 Alpha virt. eigenvalues -- 0.20318 0.23996 0.31125 0.32080 0.32591 Alpha virt. eigenvalues -- 0.35546 0.45773 0.51375 0.52301 0.54838 Alpha virt. eigenvalues -- 0.55969 0.56477 0.57861 0.60204 0.60551 Alpha virt. eigenvalues -- 0.61462 0.62080 0.63352 0.65014 0.67440 Alpha virt. eigenvalues -- 0.71497 0.72100 0.75532 0.77065 0.83606 Alpha virt. eigenvalues -- 0.84271 0.84814 0.86924 0.88162 0.90667 Alpha virt. eigenvalues -- 0.92976 0.94811 0.95500 0.97573 1.01009 Alpha virt. eigenvalues -- 1.09499 1.12074 1.14258 1.18948 1.20081 Alpha virt. eigenvalues -- 1.26396 1.36434 1.37836 1.44762 1.44875 Alpha virt. eigenvalues -- 1.48058 1.49058 1.50083 1.52127 1.79159 Alpha virt. eigenvalues -- 1.80474 1.83624 1.89663 1.89791 1.90842 Alpha virt. eigenvalues -- 1.92253 1.98220 2.05915 2.08058 2.12899 Alpha virt. eigenvalues -- 2.14009 2.16358 2.18404 2.25035 2.31591 Alpha virt. eigenvalues -- 2.32527 2.32589 2.33481 2.42630 2.57320 Alpha virt. eigenvalues -- 2.58222 2.66357 2.72578 2.74038 2.74890 Alpha virt. eigenvalues -- 2.77268 2.87241 3.05514 3.41350 4.09170 Alpha virt. eigenvalues -- 4.11968 4.12398 4.23742 4.33547 4.39843 Alpha virt. eigenvalues -- 4.69585 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19277 -10.18467 -10.18429 -10.18277 -10.18203 1 1 C 1S 0.02456 0.00857 0.11783 -0.06575 0.98268 2 2S 0.00064 0.00016 0.00531 -0.00303 0.04943 3 2PX 0.00014 -0.00006 -0.00033 0.00002 0.00017 4 2PY 0.00032 0.00004 0.00003 0.00001 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0.00196 0.00152 0.00292 -0.00514 -0.00380 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00007 -0.00094 -0.00901 0.00132 0.00072 28 4YY 0.00002 -0.00089 -0.00907 0.00128 0.00096 29 4ZZ 0.00003 -0.00095 -0.00930 0.00146 0.00100 30 4XY 0.00002 0.00000 -0.00005 0.00015 0.00008 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 -0.00034 0.15946 0.16265 0.96496 0.04280 34 2S -0.00023 0.00730 0.00761 0.04858 0.00235 35 2PX 0.00002 0.00021 0.00016 -0.00030 -0.00001 36 2PY 0.00001 0.00023 -0.00029 0.00001 -0.00001 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00332 0.00601 0.00392 -0.02137 -0.00640 39 3PX -0.00192 -0.00351 -0.00251 0.00599 0.00330 40 3PY 0.00009 -0.00134 0.00169 -0.00007 -0.00024 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00001 -0.00174 -0.00171 -0.00895 -0.00031 43 4YY 0.00001 -0.00193 -0.00186 -0.00874 -0.00029 44 4ZZ -0.00008 -0.00176 -0.00174 -0.00918 -0.00034 45 4XY 0.00000 -0.00007 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0.00001 66 2PY -0.00032 -0.00004 -0.00003 0.00000 -0.00003 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00682 0.00689 0.00154 -0.00541 -0.00431 69 3PX 0.00013 0.00293 0.00054 -0.00182 -0.00171 70 3PY 0.00320 0.00231 0.00095 -0.00278 -0.00243 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX -0.00053 -0.00129 0.00023 0.00052 0.00038 73 4YY -0.00061 -0.00111 0.00018 0.00043 0.00042 74 4ZZ -0.00041 -0.00113 0.00011 0.00048 0.00039 75 4XY 0.00014 0.00004 -0.00001 0.00002 -0.00002 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 0.99221 -0.00328 -0.00315 0.00312 -0.02372 79 2S 0.04955 -0.00011 -0.00014 -0.00007 -0.00181 80 2PX 0.00003 -0.00005 -0.00005 -0.00004 -0.00026 81 2PY 0.00001 0.00003 -0.00005 0.00001 -0.00030 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.01907 -0.00317 -0.00221 0.00436 0.00956 84 3PX -0.00261 -0.00170 -0.00114 0.00322 0.00542 85 3PY -0.00062 0.00032 -0.00017 -0.00011 0.00219 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00915 0.00004 0.00003 -0.00003 -0.00003 88 4YY -0.00899 0.00005 0.00004 0.00003 -0.00019 89 4ZZ -0.00936 0.00004 0.00003 -0.00011 0.00002 90 4XY 0.00000 -0.00001 0.00002 0.00000 -0.00007 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 -0.00008 -0.00010 -0.00044 0.00013 0.00011 94 2S -0.00042 -0.00016 0.00114 0.00066 0.00078 95 9 H 1S 0.00005 -0.00004 -0.00005 -0.00047 -0.00010 96 2S 0.00047 0.00101 0.00081 0.00062 -0.00056 97 10 H 1S -0.00006 -0.00046 0.00001 0.00011 0.00007 98 2S -0.00036 0.00102 -0.00037 0.00072 0.00066 99 11 H 1S -0.00001 -0.00001 0.00005 -0.00007 -0.00008 100 2S 0.00044 0.00083 0.00031 -0.00075 -0.00071 101 12 C 1S 0.01056 -0.00037 -0.00032 0.00072 -0.00912 102 2S 0.00043 -0.00012 -0.00009 0.00005 -0.00059 103 2PX -0.00030 -0.00002 -0.00001 0.00005 0.00005 104 2PY -0.00008 0.00002 0.00000 0.00000 -0.00002 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00216 0.00001 0.00004 0.00097 0.00175 107 3PX 0.00136 0.00008 0.00008 0.00033 0.00059 108 3PY 0.00058 -0.00024 0.00013 0.00005 -0.00022 109 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00060 0.00001 0.00001 0.00000 0.00015 111 4YY -0.00021 -0.00003 -0.00001 0.00001 0.00010 112 4ZZ -0.00014 -0.00003 -0.00004 0.00001 0.00005 113 4XY 0.00001 -0.00002 0.00003 0.00000 -0.00001 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00009 0.00000 -0.00003 -0.00001 -0.00003 117 2S -0.00035 0.00011 0.00001 -0.00006 -0.00003 118 14 H 1S -0.00014 -0.00003 0.00000 -0.00001 -0.00002 119 2S 0.00045 -0.00005 0.00001 0.00000 -0.00008 120 15 H 1S -0.00014 -0.00003 0.00000 -0.00001 -0.00002 121 2S 0.00046 -0.00005 0.00001 0.00000 -0.00008 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18184 -10.18150 -0.84767 -0.76470 -0.73684 1 1 C 1S 0.03270 0.00922 -0.09422 -0.02803 0.11322 2 2S 0.00177 0.00042 0.17907 0.05475 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0.00274 -0.00265 -0.00002 44 4ZZ -0.00021 0.00000 -0.00980 0.01126 0.00003 45 4XY 0.00004 0.00000 0.00001 0.00001 0.01065 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 -0.10198 -0.00086 -0.08760 0.07109 -0.11285 49 2S -0.00581 -0.00024 0.16764 -0.13845 0.22283 50 2PX 0.00034 0.00001 -0.03068 -0.04187 -0.05946 51 2PY -0.00010 -0.00001 0.04828 -0.05097 -0.01349 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 53 3S 0.01160 0.00232 0.10207 -0.10267 0.16708 54 3PX -0.00371 -0.00130 -0.00192 -0.00657 -0.00472 55 3PY 0.00382 0.00061 0.00329 -0.00615 -0.01328 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00048 0.00004 0.00303 0.00321 0.00586 58 4YY 0.00071 -0.00002 0.00265 -0.00588 -0.00269 59 4ZZ 0.00075 -0.00008 -0.00994 0.00737 -0.01099 60 4XY -0.00007 -0.00001 -0.00008 -0.00323 -0.00210 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 0.98628 0.01132 -0.09439 -0.02788 -0.11345 64 2S 0.04962 0.00052 0.17925 0.05440 0.22328 65 2PX 0.00015 0.00011 0.02145 -0.08380 0.05784 66 2PY 0.00018 0.00001 0.05374 0.03922 -0.01431 67 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 68 3S -0.02143 -0.00128 0.11784 0.04565 0.16851 69 3PX -0.00280 -0.00152 0.00330 -0.01293 0.00087 70 3PY -0.00519 0.00015 0.00840 0.00725 -0.01140 71 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 72 4XX -0.00904 -0.00014 0.00309 -0.00408 0.00609 73 4YY -0.00919 0.00003 0.00337 0.00569 -0.00276 74 4ZZ -0.00941 -0.00015 -0.01078 -0.00273 -0.01101 75 4XY -0.00008 -0.00002 -0.00071 -0.00524 0.00193 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 -0.02451 -0.01129 -0.10514 -0.11184 0.00034 79 2S -0.00188 -0.00077 0.20319 0.22180 -0.00078 80 2PX -0.00028 0.00024 0.04657 -0.05229 -0.00053 81 2PY 0.00028 -0.00003 -0.00022 -0.00013 -0.11622 82 2PZ 0.00000 0.00000 0.00001 0.00003 0.00000 83 3S 0.01001 0.00487 0.11622 0.14339 0.00009 84 3PX 0.00563 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2S 0.00000 0.00000 0.00000 0.00001 0.00002 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00019 119 2S 0.00000 0.00000 0.00000 0.00011 0.00183 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00018 121 2S 0.00000 0.00000 0.00000 0.00010 0.00177 101 102 103 104 105 101 12 C 1S 2.05057 102 2S -0.01151 0.29884 103 2PX 0.00000 0.00000 0.38690 104 2PY 0.00000 0.00000 0.00000 0.40815 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.40365 106 3S -0.03423 0.23554 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11557 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11240 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.10854 110 4XX -0.00132 -0.00297 0.00000 0.00000 0.00000 111 4YY -0.00149 0.00034 0.00000 0.00000 0.00000 112 4ZZ -0.00147 0.00014 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00170 0.02784 0.01241 0.08534 0.00000 117 2S -0.00064 0.01144 0.00829 0.05171 0.00000 118 14 H 1S -0.00167 0.02738 0.01213 0.02211 0.06240 119 2S -0.00065 0.01162 0.00731 0.01357 0.03900 120 15 H 1S -0.00167 0.02737 0.01208 0.02108 0.06346 121 2S -0.00065 0.01162 0.00727 0.01294 0.03966 106 107 108 109 110 106 3S 0.33112 107 3PX 0.00000 0.11160 108 3PY 0.00000 0.00000 0.09673 109 3PZ 0.00000 0.00000 0.00000 0.09116 110 4XX -0.00050 0.00000 0.00000 0.00000 0.00111 111 4YY -0.00038 0.00000 0.00000 0.00000 -0.00013 112 4ZZ -0.00027 0.00000 0.00000 0.00000 -0.00012 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.03165 0.00899 0.05681 0.00000 -0.00081 117 2S 0.00214 0.00968 0.05273 0.00000 -0.00136 118 14 H 1S 0.03036 0.00900 0.01532 0.04125 -0.00082 119 2S 0.00432 0.00858 0.01462 0.03949 -0.00130 120 15 H 1S 0.03034 0.00897 0.01462 0.04198 -0.00082 121 2S 0.00433 0.00853 0.01396 0.04020 -0.00130 111 112 113 114 115 111 4YY 0.00116 112 4ZZ -0.00004 0.00112 113 4XY 0.00000 0.00000 0.00087 114 4XZ 0.00000 0.00000 0.00000 0.00099 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00090 116 13 H 1S 0.00531 -0.00081 0.00193 0.00000 0.00000 117 2S 0.00458 -0.00210 0.00043 0.00000 0.00000 118 14 H 1S -0.00029 0.00255 0.00050 0.00145 0.00227 119 2S -0.00060 0.00249 0.00011 0.00035 0.00048 120 15 H 1S -0.00033 0.00267 0.00048 0.00147 0.00220 121 2S -0.00068 0.00258 0.00011 0.00035 0.00047 116 117 118 119 120 116 13 H 1S 0.21229 117 2S 0.10533 0.13589 118 14 H 1S -0.00041 -0.00579 0.21140 119 2S -0.00610 -0.01570 0.10624 0.13887 120 15 H 1S -0.00041 -0.00579 -0.00042 -0.00660 0.21139 121 2S -0.00611 -0.01573 -0.00661 -0.01940 0.10625 121 121 2S 0.13889 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70993 3 2PX 0.75937 4 2PY 0.74536 5 2PZ 0.57172 6 3S 0.52258 7 3PX 0.19837 8 3PY 0.23162 9 3PZ 0.44233 10 4XX 0.00263 11 4YY 0.00931 12 4ZZ -0.02440 13 4XY 0.01383 14 4XZ 0.00505 15 4YZ 0.00289 16 2 H 1S 0.53423 17 2S 0.34552 18 3 C 1S 1.99189 19 2S 0.71111 20 2PX 0.75880 21 2PY 0.75348 22 2PZ 0.56261 23 3S 0.51442 24 3PX 0.18815 25 3PY 0.20831 26 3PZ 0.42746 27 4XX 0.00238 28 4YY 0.00958 29 4ZZ -0.02441 30 4XY 0.01354 31 4XZ 0.00525 32 4YZ 0.00304 33 4 C 1S 1.99188 34 2S 0.71000 35 2PX 0.74869 36 2PY 0.76035 37 2PZ 0.56881 38 3S 0.51298 39 3PX 0.22528 40 3PY 0.17337 41 3PZ 0.43238 42 4XX 0.01472 43 4YY 0.00023 44 4ZZ -0.02432 45 4XY 0.01065 46 4XZ 0.00197 47 4YZ 0.00606 48 5 C 1S 1.99189 49 2S 0.71116 50 2PX 0.75950 51 2PY 0.75275 52 2PZ 0.56217 53 3S 0.51472 54 3PX 0.18758 55 3PY 0.21005 56 3PZ 0.42825 57 4XX 0.00235 58 4YY 0.00960 59 4ZZ -0.02443 60 4XY 0.01358 61 4XZ 0.00535 62 4YZ 0.00299 63 6 C 1S 1.99189 64 2S 0.70858 65 2PX 0.75900 66 2PY 0.74639 67 2PZ 0.57342 68 3S 0.53098 69 3PX 0.19481 70 3PY 0.22447 71 3PZ 0.43726 72 4XX 0.00283 73 4YY 0.00920 74 4ZZ -0.02443 75 4XY 0.01382 76 4XZ 0.00501 77 4YZ 0.00288 78 7 C 1S 1.99192 79 2S 0.71474 80 2PX 0.73569 81 2PY 0.76632 82 2PZ 0.56196 83 3S 0.45357 84 3PX 0.10837 85 3PY 0.09683 86 3PZ 0.38730 87 4XX 0.00278 88 4YY 0.00067 89 4ZZ -0.02334 90 4XY 0.01419 91 4XZ 0.00553 92 4YZ 0.00612 93 8 H 1S 0.53381 94 2S 0.33964 95 9 H 1S 0.53362 96 2S 0.34027 97 10 H 1S 0.53384 98 2S 0.33945 99 11 H 1S 0.53370 100 2S 0.34606 101 12 C 1S 1.99187 102 2S 0.67660 103 2PX 0.69625 104 2PY 0.72369 105 2PZ 0.71767 106 3S 0.64304 107 3PX 0.31441 108 3PY 0.37302 109 3PZ 0.36432 110 4XX -0.00115 111 4YY 0.00537 112 4ZZ 0.00455 113 4XY 0.00664 114 4XZ 0.00729 115 4YZ 0.00634 116 13 H 1S 0.52697 117 2S 0.31904 118 14 H 1S 0.52387 119 2S 0.31448 120 15 H 1S 0.52382 121 2S 0.31436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942510 0.352239 0.521972 -0.035540 -0.047227 -0.031835 2 H 0.352239 0.615473 -0.047839 0.004875 0.000366 0.006552 3 C 0.521972 -0.047839 4.871279 0.553980 -0.026678 -0.048953 4 C -0.035540 0.004875 0.553980 4.855539 0.547329 -0.034854 5 C -0.047227 0.000366 -0.026678 0.547329 4.863998 0.528718 6 C -0.031835 0.006552 -0.048953 -0.034854 0.528718 4.962993 7 C 0.565322 -0.042114 -0.022750 -0.034822 -0.016936 0.542777 8 H -0.039579 -0.005716 0.355528 -0.043653 0.004548 0.000891 9 H 0.004620 -0.000184 -0.043345 0.358159 -0.042945 0.004606 10 H 0.000872 0.000018 0.004602 -0.043335 0.356156 -0.040246 11 H 0.005977 -0.000185 0.000412 0.004952 -0.046059 0.357634 12 C -0.055258 -0.011237 0.007635 0.000348 0.006460 -0.070230 13 H -0.002953 0.007241 0.000131 0.000004 -0.000168 0.003795 14 H 0.000723 0.000126 -0.000191 0.000030 -0.000022 -0.002876 15 H 0.000650 0.000131 -0.000191 0.000030 -0.000026 -0.002866 7 8 9 10 11 12 1 C 0.565322 -0.039579 0.004620 0.000872 0.005977 -0.055258 2 H -0.042114 -0.005716 -0.000184 0.000018 -0.000185 -0.011237 3 C -0.022750 0.355528 -0.043345 0.004602 0.000412 0.007635 4 C -0.034822 -0.043653 0.358159 -0.043335 0.004952 0.000348 5 C -0.016936 0.004548 -0.042945 0.356156 -0.046059 0.006460 6 C 0.542777 0.000891 0.004606 -0.040246 0.357634 -0.070230 7 C 4.605294 0.003831 0.000778 0.003608 -0.050049 0.349652 8 H 0.003831 0.603627 -0.005652 -0.000194 0.000019 -0.000194 9 H 0.000778 -0.005652 0.603545 -0.005511 -0.000187 0.000008 10 H 0.003608 -0.000194 -0.005511 0.603334 -0.005833 -0.000186 11 H -0.050049 0.000019 -0.000187 -0.005833 0.617459 -0.008590 12 C 0.349652 -0.000194 0.000008 -0.000186 -0.008590 5.221047 13 H -0.028741 -0.000009 0.000000 0.000003 0.000028 0.363874 14 H -0.026614 0.000003 0.000000 -0.000001 0.002120 0.363314 15 H -0.026584 0.000003 0.000000 -0.000001 0.002056 0.363279 13 14 15 1 C -0.002953 0.000723 0.000650 2 H 0.007241 0.000126 0.000131 3 C 0.000131 -0.000191 -0.000191 4 C 0.000004 0.000030 0.000030 5 C -0.000168 -0.000022 -0.000026 6 C 0.003795 -0.002876 -0.002866 7 C -0.028741 -0.026614 -0.026584 8 H -0.000009 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000028 0.002120 0.002056 12 C 0.363874 0.363314 0.363279 13 H 0.558839 -0.027997 -0.028040 14 H -0.027997 0.562760 -0.033029 15 H -0.028040 -0.033029 0.562777 Mulliken atomic charges: 1 1 C -0.182494 2 H 0.120253 3 C -0.125595 4 C -0.133042 5 C -0.127515 6 C -0.176107 7 C 0.177348 8 H 0.126547 9 H 0.126109 10 H 0.126715 11 H 0.120246 12 C -0.529922 13 H 0.153992 14 H 0.161656 15 H 0.161811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062241 2 H 0.000000 3 C 0.000952 4 C -0.006933 5 C -0.000801 6 C -0.055862 7 C 0.177348 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.052463 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060164 2 H 0.009339 3 C 0.012181 4 C -0.044085 5 C 0.001268 6 C -0.053917 7 C 0.083419 8 H 0.009260 9 H 0.012550 10 H 0.008949 11 H 0.010067 12 C 0.089300 13 H -0.015452 14 H -0.031200 15 H -0.031514 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050826 2 H 0.000000 3 C 0.021441 4 C -0.031536 5 C 0.010217 6 C -0.043850 7 C 0.083419 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011135 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3185 Y= -0.0462 Z= 0.0008 Tot= 0.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8237 YY= -38.2507 ZZ= -44.8309 XY= 0.0874 XZ= -0.0016 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4781 YY= 2.0511 ZZ= -4.5291 XY= 0.0874 XZ= -0.0016 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3266 YYY= 0.4032 ZZZ= 0.0134 XYY= 1.0679 XXY= -0.2192 XXZ= 0.0033 XZZ= -3.1691 YZZ= -0.5477 YYZ= -0.0112 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.9126 YYYY= -285.0164 ZZZZ= -53.0343 XXXY= 0.3650 XXXZ= 0.0158 YYYX= -1.2790 YYYZ= -0.0016 ZZZX= -0.0153 ZZZY= -0.0046 XXYY= -145.4755 XXZZ= -116.5833 YYZZ= -64.7415 XXYZ= 0.0003 YYXZ= 0.0371 ZZXY= 1.5725 N-N= 2.686301226862D+02 E-N=-1.165398117695D+03 KE= 2.688497129247D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19277 15.88150 2 (A)--O -10.18467 15.87773 3 (A)--O -10.18429 15.87763 4 (A)--O -10.18277 15.88348 5 (A)--O -10.18203 15.88209 6 (A)--O -10.18184 15.88180 7 (A)--O -10.18150 15.88198 8 (A)--O -0.84767 1.47993 9 (A)--O -0.76470 1.50155 10 (A)--O -0.73684 1.59462 11 (A)--O -0.67974 1.48035 12 (A)--O -0.59808 1.43258 13 (A)--O -0.57745 1.44477 14 (A)--O -0.50483 1.00557 15 (A)--O -0.45167 1.29408 16 (A)--O -0.44977 1.31445 17 (A)--O -0.41577 0.92881 18 (A)--O -0.41328 1.22131 19 (A)--O -0.40228 1.29088 20 (A)--O -0.38087 1.18548 21 (A)--O -0.34746 0.96445 22 (A)--O -0.33598 1.46287 23 (A)--O -0.33320 1.38728 24 (A)--O -0.24362 1.11702 25 (A)--O -0.23532 1.15267 26 (A)--V 0.00370 1.32921 27 (A)--V 0.00841 1.37442 28 (A)--V 0.09556 0.92311 29 (A)--V 0.12178 0.99561 30 (A)--V 0.13769 0.94313 31 (A)--V 0.14814 1.34115 32 (A)--V 0.16037 1.02000 33 (A)--V 0.17422 1.06196 34 (A)--V 0.18947 1.19368 35 (A)--V 0.19807 1.17440 36 (A)--V 0.20318 1.30510 37 (A)--V 0.23996 1.68098 38 (A)--V 0.31125 1.48945 39 (A)--V 0.32080 1.43480 40 (A)--V 0.32591 1.62757 41 (A)--V 0.35546 1.70488 42 (A)--V 0.45773 1.48656 43 (A)--V 0.51375 2.30674 44 (A)--V 0.52301 1.91546 45 (A)--V 0.54838 1.99500 46 (A)--V 0.55969 1.87005 47 (A)--V 0.56477 2.20213 48 (A)--V 0.57861 2.08857 49 (A)--V 0.60204 2.15422 50 (A)--V 0.60551 2.04251 51 (A)--V 0.61462 2.36182 52 (A)--V 0.62080 2.10249 53 (A)--V 0.63352 1.95603 54 (A)--V 0.65014 2.10183 55 (A)--V 0.67440 2.20150 56 (A)--V 0.71497 2.17852 57 (A)--V 0.72100 2.11685 58 (A)--V 0.75532 2.43120 59 (A)--V 0.77065 2.26911 60 (A)--V 0.83606 2.88686 61 (A)--V 0.84271 2.76880 62 (A)--V 0.84814 2.69076 63 (A)--V 0.86924 2.53403 64 (A)--V 0.88162 2.51553 65 (A)--V 0.90667 2.49614 66 (A)--V 0.92976 2.59221 67 (A)--V 0.94811 2.55927 68 (A)--V 0.95500 2.66636 69 (A)--V 0.97573 2.62823 70 (A)--V 1.01009 2.61526 71 (A)--V 1.09499 2.12481 72 (A)--V 1.12074 2.24962 73 (A)--V 1.14258 2.25008 74 (A)--V 1.18948 2.39546 75 (A)--V 1.20081 2.36281 76 (A)--V 1.26396 2.39678 77 (A)--V 1.36434 2.43226 78 (A)--V 1.37836 2.51321 79 (A)--V 1.44762 2.51993 80 (A)--V 1.44875 2.61005 81 (A)--V 1.48058 2.67762 82 (A)--V 1.49058 2.66559 83 (A)--V 1.50083 2.67348 84 (A)--V 1.52127 2.69215 85 (A)--V 1.79159 3.04365 86 (A)--V 1.80474 3.19446 87 (A)--V 1.83624 3.19660 88 (A)--V 1.89663 3.04354 89 (A)--V 1.89791 3.12463 90 (A)--V 1.90842 3.14153 91 (A)--V 1.92253 3.30226 92 (A)--V 1.98220 3.49217 93 (A)--V 2.05915 3.62452 94 (A)--V 2.08058 3.60698 95 (A)--V 2.12899 3.35956 96 (A)--V 2.14009 3.53810 97 (A)--V 2.16358 3.38113 98 (A)--V 2.18404 3.57005 99 (A)--V 2.25035 3.48147 100 (A)--V 2.31591 3.55839 101 (A)--V 2.32527 3.61574 102 (A)--V 2.32589 3.75303 103 (A)--V 2.33481 3.75177 104 (A)--V 2.42630 3.70332 105 (A)--V 2.57320 4.05079 106 (A)--V 2.58222 4.16490 107 (A)--V 2.66357 3.93406 108 (A)--V 2.72578 4.34960 109 (A)--V 2.74038 4.53866 110 (A)--V 2.74890 4.53914 111 (A)--V 2.77268 4.56094 112 (A)--V 2.87241 4.45167 113 (A)--V 3.05514 4.95745 114 (A)--V 3.41350 5.24947 115 (A)--V 4.09170 10.19580 116 (A)--V 4.11968 10.19979 117 (A)--V 4.12398 10.22145 118 (A)--V 4.23742 10.18502 119 (A)--V 4.33547 10.14009 120 (A)--V 4.39843 10.14432 121 (A)--V 4.69585 10.40737 Total kinetic energy from orbitals= 2.688497129247D+02 Exact polarizability: 90.901 0.610 78.841 -0.008 0.001 30.756 Approx polarizability: 138.669 1.268 131.855 -0.009 0.001 45.041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040629 -0.000011677 -0.000000779 2 1 -0.000018276 0.000016121 0.000000138 3 6 -0.000019064 -0.000011710 0.000000310 4 6 -0.000010327 -0.000003721 -0.000000628 5 6 0.000029387 0.000022225 0.000000093 6 6 0.000024873 -0.000036083 0.000000694 7 6 -0.000072548 0.000044611 -0.000000060 8 1 0.000007115 0.000003634 0.000000126 9 1 -0.000004401 -0.000013103 0.000000154 10 1 -0.000009797 -0.000006070 0.000000014 11 1 -0.000002403 0.000017930 -0.000000046 12 6 0.000032411 -0.000018267 0.000000419 13 1 -0.000008835 -0.000004916 0.000000476 14 1 0.000005338 0.000000161 0.000001908 15 1 0.000005898 0.000000865 -0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072548 RMS 0.000018745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) -0.000012( 16) -0.000001( 31) 2 H -0.000018( 2) 0.000016( 17) 0.000000( 32) 3 C -0.000019( 3) -0.000012( 18) 0.000000( 33) 4 C -0.000010( 4) -0.000004( 19) -0.000001( 34) 5 C 0.000029( 5) 0.000022( 20) 0.000000( 35) 6 C 0.000025( 6) -0.000036( 21) 0.000001( 36) 7 C -0.000073( 7) 0.000045( 22) 0.000000( 37) 8 H 0.000007( 8) 0.000004( 23) 0.000000( 38) 9 H -0.000004( 9) -0.000013( 24) 0.000000( 39) 10 H -0.000010( 10) -0.000006( 25) 0.000000( 40) 11 H -0.000002( 11) 0.000018( 26) 0.000000( 41) 12 C 0.000032( 12) -0.000018( 27) 0.000000( 42) 13 H -0.000009( 13) -0.000005( 28) 0.000000( 43) 14 H 0.000005( 14) 0.000000( 29) 0.000002( 44) 15 H 0.000006( 15) 0.000001( 30) -0.000003( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000072548 RMS 0.000018745 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.567020373 A.U. after 10 cycles Convg = 0.2766D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19233 -10.18667 -10.18632 -10.18541 -10.18229 Alpha occ. eigenvalues -- -10.18216 -10.17582 -0.84844 -0.76401 -0.73800 Alpha occ. eigenvalues -- -0.67764 -0.59909 -0.57795 -0.50609 -0.45175 Alpha occ. eigenvalues -- -0.45044 -0.41455 -0.41098 -0.40245 -0.37691 Alpha occ. eigenvalues -- -0.34800 -0.33623 -0.33378 -0.24481 -0.23595 Alpha virt. eigenvalues -- 0.00279 0.00738 0.09383 0.12641 0.13831 Alpha virt. eigenvalues -- 0.14964 0.16013 0.17399 0.18794 0.19745 Alpha virt. eigenvalues -- 0.20732 0.24274 0.30893 0.31997 0.32629 Alpha virt. eigenvalues -- 0.35561 0.45827 0.51598 0.52336 0.54723 Alpha virt. eigenvalues -- 0.56049 0.56371 0.57820 0.60063 0.60416 Alpha virt. eigenvalues -- 0.61337 0.61811 0.63294 0.64910 0.67331 Alpha virt. eigenvalues -- 0.71835 0.72134 0.75873 0.77088 0.83561 Alpha virt. eigenvalues -- 0.84060 0.84422 0.86858 0.88786 0.90962 Alpha virt. eigenvalues -- 0.92898 0.94917 0.95421 0.97839 1.00997 Alpha virt. eigenvalues -- 1.09366 1.11912 1.14221 1.19018 1.20022 Alpha virt. eigenvalues -- 1.26291 1.36588 1.37971 1.44634 1.44795 Alpha virt. eigenvalues -- 1.48095 1.48940 1.49908 1.52020 1.79112 Alpha virt. eigenvalues -- 1.80370 1.83777 1.89705 1.89913 1.91090 Alpha virt. eigenvalues -- 1.92133 1.98105 2.05804 2.08040 2.13000 Alpha virt. eigenvalues -- 2.13924 2.16361 2.18365 2.24988 2.31477 Alpha virt. eigenvalues -- 2.32486 2.32831 2.33839 2.42810 2.57204 Alpha virt. eigenvalues -- 2.58103 2.66256 2.72448 2.73929 2.74788 Alpha virt. eigenvalues -- 2.77171 2.87269 3.05447 3.41246 4.09049 Alpha virt. eigenvalues -- 4.11872 4.12351 4.24045 4.33432 4.39857 Alpha virt. eigenvalues -- 4.69522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941436 0.352821 0.521567 -0.035595 -0.047047 -0.032916 2 H 0.352821 0.608695 -0.048076 0.004821 0.000386 0.006512 3 C 0.521567 -0.048076 4.874131 0.553938 -0.026444 -0.048688 4 C -0.035595 0.004821 0.553938 4.860732 0.547396 -0.034961 5 C -0.047047 0.000386 -0.026444 0.547396 4.866643 0.528699 6 C -0.032916 0.006512 -0.048688 -0.034961 0.528699 4.961279 7 C 0.565462 -0.040621 -0.023049 -0.034593 -0.017259 0.542809 8 H -0.039282 -0.005717 0.354465 -0.045256 0.004605 0.000882 9 H 0.004731 -0.000186 -0.044714 0.356266 -0.044318 0.004719 10 H 0.000862 0.000018 0.004662 -0.044913 0.355143 -0.039996 11 H 0.005958 -0.000183 0.000428 0.004892 -0.046404 0.358045 12 C -0.054344 -0.010779 0.007501 0.000398 0.006326 -0.068925 13 H -0.003070 0.007052 0.000160 0.000002 -0.000168 0.003809 14 H 0.000743 0.000120 -0.000193 0.000028 -0.000020 -0.003007 15 H 0.000670 0.000124 -0.000193 0.000029 -0.000025 -0.002996 7 8 9 10 11 12 1 C 0.565462 -0.039282 0.004731 0.000862 0.005958 -0.054344 2 H -0.040621 -0.005717 -0.000186 0.000018 -0.000183 -0.010779 3 C -0.023049 0.354465 -0.044714 0.004662 0.000428 0.007501 4 C -0.034593 -0.045256 0.356266 -0.044913 0.004892 0.000398 5 C -0.017259 0.004605 -0.044318 0.355143 -0.046404 0.006326 6 C 0.542809 0.000882 0.004719 -0.039996 0.358045 -0.068925 7 C 4.602934 0.003865 0.000759 0.003633 -0.048170 0.350751 8 H 0.003865 0.612264 -0.005855 -0.000198 0.000019 -0.000195 9 H 0.000759 -0.005855 0.620433 -0.005714 -0.000189 0.000008 10 H 0.003633 -0.000198 -0.005714 0.611902 -0.005827 -0.000187 11 H -0.048170 0.000019 -0.000189 -0.005827 0.610424 -0.008288 12 C 0.350751 -0.000195 0.000008 -0.000187 -0.008288 5.214297 13 H -0.029252 -0.000008 0.000000 0.000003 0.000025 0.365365 14 H -0.026604 0.000003 0.000000 -0.000001 0.002065 0.364448 15 H -0.026565 0.000003 0.000000 -0.000001 0.002003 0.364408 13 14 15 1 C -0.003070 0.000743 0.000670 2 H 0.007052 0.000120 0.000124 3 C 0.000160 -0.000193 -0.000193 4 C 0.000002 0.000028 0.000029 5 C -0.000168 -0.000020 -0.000025 6 C 0.003809 -0.003007 -0.002996 7 C -0.029252 -0.026604 -0.026565 8 H -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000025 0.002065 0.002003 12 C 0.365365 0.364448 0.364408 13 H 0.551812 -0.027342 -0.027376 14 H -0.027342 0.554620 -0.031809 15 H -0.027376 -0.031809 0.554619 Mulliken atomic charges: 1 1 C -0.181995 2 H 0.125014 3 C -0.125497 4 C -0.133182 5 C -0.127515 6 C -0.175265 7 C 0.175899 8 H 0.120404 9 H 0.114061 10 H 0.120612 11 H 0.125200 12 C -0.530785 13 H 0.158989 14 H 0.166950 15 H 0.167110 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056982 2 H 0.000000 3 C -0.005092 4 C -0.019122 5 C -0.006902 6 C -0.050065 7 C 0.175899 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.037736 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.061974 2 H 0.013169 3 C 0.013193 4 C -0.047803 5 C 0.002286 6 C -0.055643 7 C 0.092631 8 H 0.004143 9 H 0.002722 10 H 0.003886 11 H 0.013881 12 C 0.078529 13 H -0.010787 14 H -0.023980 15 H -0.024253 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048805 2 H 0.000000 3 C 0.017336 4 C -0.045080 5 C 0.006172 6 C -0.041762 7 C 0.092631 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.019509 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.4022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7554 Y= -0.0491 Z= 0.0008 Tot= 0.7570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8635 YY= -38.2654 ZZ= -44.8077 XY= 0.0977 XZ= -0.0018 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4487 YY= 2.0468 ZZ= -4.4955 XY= 0.0977 XZ= -0.0018 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6844 YYY= 0.4187 ZZZ= 0.0140 XYY= 0.2951 XXY= -0.2428 XXZ= 0.0039 XZZ= -3.5031 YZZ= -0.5718 YYZ= -0.0117 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.0975 YYYY= -285.2333 ZZZZ= -52.9533 XXXY= 0.4470 XXXZ= 0.0135 YYYX= -1.3229 YYYZ= -0.0016 ZZZX= -0.0172 ZZZY= -0.0047 XXYY= -145.7781 XXZZ= -116.3709 YYZZ= -64.7323 XXYZ= 0.0003 YYXZ= 0.0384 ZZXY= 1.6458 N-N= 2.686301226862D+02 E-N=-1.165399735594D+03 KE= 2.688498257283D+02 Exact polarizability: 91.030 0.612 78.823 -0.008 0.001 30.706 Approx polarizability: 138.844 1.282 131.806 -0.009 0.001 44.986 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222549 0.000273876 0.000000588 2 1 0.000020784 -0.000156482 0.000000019 3 6 -0.000054855 -0.000171622 -0.000000520 4 6 -0.000164785 -0.000037703 0.000000484 5 6 -0.000001402 0.000195675 -0.000000296 6 6 0.000198456 -0.000229116 -0.000000923 7 6 -0.000599650 -0.000119406 0.000003308 8 1 0.000000032 0.000176735 -0.000000029 9 1 0.000261645 -0.000012298 -0.000000091 10 1 -0.000000129 -0.000179070 0.000000070 11 1 0.000002132 0.000156460 0.000000236 12 6 -0.000090342 0.000173841 -0.000004588 13 1 0.000000285 -0.000211687 0.000001139 14 1 0.000101507 0.000071076 0.000148277 15 1 0.000103773 0.000069722 -0.000147674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599650 RMS 0.000151210 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.566546626 A.U. after 10 cycles Convg = 0.2807D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19324 -10.18721 -10.18275 -10.18238 -10.18171 Alpha occ. eigenvalues -- -10.18152 -10.18011 -0.84699 -0.76555 -0.73572 Alpha occ. eigenvalues -- -0.68178 -0.59710 -0.57696 -0.50367 -0.45199 Alpha occ. eigenvalues -- -0.44898 -0.42073 -0.41208 -0.40214 -0.38473 Alpha occ. eigenvalues -- -0.34688 -0.33554 -0.33248 -0.24246 -0.23465 Alpha virt. eigenvalues -- 0.00455 0.00942 0.09585 0.11758 0.13613 Alpha virt. eigenvalues -- 0.14614 0.16024 0.17440 0.19117 0.19953 Alpha virt. eigenvalues -- 0.20058 0.23696 0.31350 0.32173 0.32563 Alpha virt. eigenvalues -- 0.35534 0.45712 0.51140 0.52222 0.54949 Alpha virt. eigenvalues -- 0.55908 0.56579 0.57899 0.60344 0.60677 Alpha virt. eigenvalues -- 0.61574 0.62365 0.63427 0.65119 0.67550 Alpha virt. eigenvalues -- 0.71159 0.72076 0.75192 0.77051 0.83611 Alpha virt. eigenvalues -- 0.84430 0.85240 0.87024 0.87540 0.90282 Alpha virt. eigenvalues -- 0.93099 0.94547 0.95693 0.97409 1.01021 Alpha virt. eigenvalues -- 1.09623 1.12237 1.14292 1.18882 1.20146 Alpha virt. eigenvalues -- 1.26498 1.36274 1.37690 1.44890 1.44959 Alpha virt. eigenvalues -- 1.48028 1.49173 1.50258 1.52235 1.79201 Alpha virt. eigenvalues -- 1.80574 1.83463 1.89412 1.89773 1.90690 Alpha virt. eigenvalues -- 1.92381 1.98333 2.06024 2.08074 2.12775 Alpha virt. eigenvalues -- 2.14092 2.16362 2.18443 2.25083 2.31703 Alpha virt. eigenvalues -- 2.32322 2.32588 2.33131 2.42455 2.57434 Alpha virt. eigenvalues -- 2.58339 2.66458 2.72705 2.74146 2.74991 Alpha virt. eigenvalues -- 2.77362 2.87213 3.05581 3.41453 4.09272 Alpha virt. eigenvalues -- 4.12058 4.12457 4.23437 4.33661 4.39833 Alpha virt. eigenvalues -- 4.69649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943884 0.351606 0.522211 -0.035490 -0.047398 -0.030777 2 H 0.351606 0.622327 -0.047586 0.004930 0.000347 0.006594 3 C 0.522211 -0.047586 4.868679 0.553967 -0.026905 -0.049206 4 C -0.035490 0.004930 0.553967 4.850702 0.547204 -0.034752 5 C -0.047398 0.000347 -0.026905 0.547204 4.861575 0.528599 6 C -0.030777 0.006594 -0.049206 -0.034752 0.528599 4.965016 7 C 0.565082 -0.043632 -0.022445 -0.035066 -0.016605 0.542619 8 H -0.039856 -0.005715 0.356514 -0.042089 0.004493 0.000898 9 H 0.004512 -0.000182 -0.042018 0.359779 -0.041614 0.004498 10 H 0.000882 0.000018 0.004544 -0.041794 0.357092 -0.040476 11 H 0.005995 -0.000188 0.000396 0.005013 -0.045695 0.357181 12 C -0.056195 -0.011708 0.007774 0.000297 0.006596 -0.071586 13 H -0.002833 0.007441 0.000101 0.000006 -0.000168 0.003783 14 H 0.000703 0.000133 -0.000190 0.000031 -0.000024 -0.002740 15 H 0.000631 0.000137 -0.000190 0.000031 -0.000028 -0.002731 7 8 9 10 11 12 1 C 0.565082 -0.039856 0.004512 0.000882 0.005995 -0.056195 2 H -0.043632 -0.005715 -0.000182 0.000018 -0.000188 -0.011708 3 C -0.022445 0.356514 -0.042018 0.004544 0.000396 0.007774 4 C -0.035066 -0.042089 0.359779 -0.041794 0.005013 0.000297 5 C -0.016605 0.004493 -0.041614 0.357092 -0.045695 0.006596 6 C 0.542619 0.000898 0.004498 -0.040476 0.357181 -0.071586 7 C 4.608245 0.003798 0.000795 0.003583 -0.051969 0.348155 8 H 0.003798 0.595129 -0.005457 -0.000191 0.000019 -0.000194 9 H 0.000795 -0.005457 0.587200 -0.005317 -0.000184 0.000008 10 H 0.003583 -0.000191 -0.005317 0.594902 -0.005841 -0.000186 11 H -0.051969 0.000019 -0.000184 -0.005841 0.624582 -0.008901 12 C 0.348155 -0.000194 0.000008 -0.000186 -0.008901 5.228690 13 H -0.028197 -0.000009 0.000000 0.000003 0.000031 0.362269 14 H -0.026621 0.000003 0.000000 -0.000001 0.002177 0.362059 15 H -0.026599 0.000003 0.000000 -0.000001 0.002111 0.362027 13 14 15 1 C -0.002833 0.000703 0.000631 2 H 0.007441 0.000133 0.000137 3 C 0.000101 -0.000190 -0.000190 4 C 0.000006 0.000031 0.000031 5 C -0.000168 -0.000024 -0.000028 6 C 0.003783 -0.002740 -0.002731 7 C -0.028197 -0.026621 -0.026599 8 H -0.000009 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000031 0.002177 0.002111 12 C 0.362269 0.362059 0.362027 13 H 0.565969 -0.028662 -0.028713 14 H -0.028662 0.571071 -0.034294 15 H -0.028713 -0.034294 0.571108 Mulliken atomic charges: 1 1 C -0.182957 2 H 0.115478 3 C -0.125649 4 C -0.132769 5 C -0.127470 6 C -0.176920 7 C 0.178857 8 H 0.132655 9 H 0.137981 10 H 0.132784 11 H 0.115272 12 C -0.529106 13 H 0.148980 14 H 0.156356 15 H 0.156507 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067479 2 H 0.000000 3 C 0.007006 4 C 0.005212 5 C 0.005315 6 C -0.061648 7 C 0.178857 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067263 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.058364 2 H 0.005506 3 C 0.011197 4 C -0.040294 5 C 0.000270 6 C -0.052260 7 C 0.074376 8 H 0.014372 9 H 0.022264 10 H 0.014002 11 H 0.006269 12 C 0.100007 13 H -0.020108 14 H -0.038442 15 H -0.038797 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052857 2 H 0.000000 3 C 0.025569 4 C -0.018029 5 C 0.014273 6 C -0.045991 7 C 0.074376 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.002660 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1178 Y= -0.0432 Z= 0.0007 Tot= 0.1255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7894 YY= -38.2375 ZZ= -44.8549 XY= 0.0771 XZ= -0.0014 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5045 YY= 2.0565 ZZ= -4.5610 XY= 0.0771 XZ= -0.0014 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9585 YYY= 0.3877 ZZZ= 0.0129 XYY= 1.8405 XXY= -0.1956 XXZ= 0.0026 XZZ= -2.8347 YZZ= -0.5235 YYZ= -0.0108 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.8280 YYYY= -284.8136 ZZZZ= -53.1174 XXXY= 0.2822 XXXZ= 0.0181 YYYX= -1.2350 YYYZ= -0.0017 ZZZX= -0.0134 ZZZY= -0.0046 XXYY= -145.1853 XXZZ= -116.8026 YYZZ= -64.7527 XXYZ= 0.0003 YYXZ= 0.0358 ZZXY= 1.4984 N-N= 2.686301226862D+02 E-N=-1.165396029762D+03 KE= 2.688496226867D+02 Exact polarizability: 90.799 0.607 78.856 -0.008 0.001 30.806 Approx polarizability: 138.552 1.256 131.908 -0.009 0.001 45.098 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268968 -0.000199441 0.000000965 2 1 0.000016800 0.000146166 -0.000000302 3 6 0.000044075 0.000135969 -0.000000083 4 6 0.000176817 0.000017463 0.000000783 5 6 0.000001377 -0.000132360 0.000000127 6 6 -0.000272883 0.000222595 -0.000000474 7 6 0.000702843 0.000036398 -0.000003270 8 1 0.000010502 -0.000152670 -0.000000228 9 1 -0.000237123 -0.000008329 -0.000000223 10 1 0.000010199 0.000147944 -0.000000104 11 1 0.000023548 -0.000148996 -0.000000150 12 6 0.000055564 -0.000125140 0.000003592 13 1 -0.000009803 0.000201644 -0.000002110 14 1 -0.000125606 -0.000072212 -0.000163699 15 1 -0.000127341 -0.000069032 0.000165176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702843 RMS 0.000156536 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.566796291 A.U. after 9 cycles Convg = 0.5608D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 8.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19281 -10.18560 -10.18339 -10.18332 -10.18270 Alpha occ. eigenvalues -- -10.18152 -10.18053 -0.84767 -0.76472 -0.73682 Alpha occ. eigenvalues -- -0.67976 -0.59809 -0.57745 -0.50484 -0.45157 Alpha occ. eigenvalues -- -0.44996 -0.41549 -0.41324 -0.40226 -0.38122 Alpha occ. eigenvalues -- -0.34743 -0.33596 -0.33317 -0.24359 -0.23528 Alpha virt. eigenvalues -- 0.00377 0.00845 0.09470 0.12163 0.13821 Alpha virt. eigenvalues -- 0.14851 0.16123 0.17233 0.19034 0.19781 Alpha virt. eigenvalues -- 0.20403 0.23998 0.31126 0.32080 0.32622 Alpha virt. eigenvalues -- 0.35491 0.45777 0.51384 0.52264 0.54856 Alpha virt. eigenvalues -- 0.55944 0.56444 0.57864 0.60196 0.60560 Alpha virt. eigenvalues -- 0.61464 0.62093 0.63360 0.65044 0.67452 Alpha virt. eigenvalues -- 0.71530 0.72024 0.75548 0.77108 0.83376 Alpha virt. eigenvalues -- 0.84508 0.84796 0.86932 0.88239 0.90565 Alpha virt. eigenvalues -- 0.93049 0.94771 0.95496 0.97545 1.00991 Alpha virt. eigenvalues -- 1.09484 1.12087 1.14322 1.18909 1.20090 Alpha virt. eigenvalues -- 1.26394 1.36446 1.37829 1.44770 1.44875 Alpha virt. eigenvalues -- 1.48043 1.49055 1.50093 1.52133 1.79167 Alpha virt. eigenvalues -- 1.80474 1.83618 1.89645 1.89788 1.90835 Alpha virt. eigenvalues -- 1.92258 1.98227 2.05922 2.08039 2.12923 Alpha virt. eigenvalues -- 2.14030 2.16370 2.18406 2.25010 2.31593 Alpha virt. eigenvalues -- 2.32535 2.32599 2.33446 2.42633 2.57298 Alpha virt. eigenvalues -- 2.58249 2.66359 2.72575 2.74040 2.74893 Alpha virt. eigenvalues -- 2.77267 2.87239 3.05515 3.41351 4.09161 Alpha virt. eigenvalues -- 4.11981 4.12398 4.23743 4.33547 4.39840 Alpha virt. eigenvalues -- 4.69587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946809 0.350400 0.521394 -0.035217 -0.047184 -0.031875 2 H 0.350400 0.629695 -0.049743 0.004988 0.000327 0.006708 3 C 0.521394 -0.049743 4.875952 0.553894 -0.026688 -0.048980 4 C -0.035217 0.004988 0.553894 4.855553 0.547311 -0.035156 5 C -0.047184 0.000327 -0.026688 0.547311 4.860018 0.528922 6 C -0.031875 0.006708 -0.048980 -0.035156 0.528922 4.959975 7 C 0.565400 -0.042532 -0.022438 -0.034809 -0.017154 0.542535 8 H -0.041213 -0.005956 0.353934 -0.044336 0.004649 0.000865 9 H 0.004620 -0.000186 -0.044371 0.358174 -0.041917 0.004603 10 H 0.000895 0.000018 0.004504 -0.042650 0.357552 -0.038641 11 H 0.005837 -0.000186 0.000448 0.004841 -0.044270 0.359225 12 C -0.055791 -0.011554 0.007665 0.000347 0.006434 -0.069919 13 H -0.003292 0.007466 0.000128 0.000005 -0.000173 0.003883 14 H 0.000770 0.000123 -0.000188 0.000029 -0.000021 -0.002962 15 H 0.000700 0.000128 -0.000188 0.000029 -0.000025 -0.002954 7 8 9 10 11 12 1 C 0.565400 -0.041213 0.004620 0.000895 0.005837 -0.055791 2 H -0.042532 -0.005956 -0.000186 0.000018 -0.000186 -0.011554 3 C -0.022438 0.353934 -0.044371 0.004504 0.000448 0.007665 4 C -0.034809 -0.044336 0.358174 -0.042650 0.004841 0.000347 5 C -0.017154 0.004649 -0.041917 0.357552 -0.044270 0.006434 6 C 0.542535 0.000865 0.004603 -0.038641 0.359225 -0.069919 7 C 4.604467 0.003942 0.000778 0.003497 -0.049480 0.350359 8 H 0.003942 0.617752 -0.005768 -0.000194 0.000019 -0.000197 9 H 0.000778 -0.005768 0.603493 -0.005401 -0.000184 0.000008 10 H 0.003497 -0.000194 -0.005401 0.589562 -0.005599 -0.000183 11 H -0.049480 0.000019 -0.000184 -0.005599 0.603516 -0.008365 12 C 0.350359 -0.000197 0.000008 -0.000183 -0.008365 5.220556 13 H -0.029061 -0.000009 0.000000 0.000003 0.000032 0.361788 14 H -0.026212 0.000003 0.000000 -0.000001 0.002054 0.364161 15 H -0.026188 0.000003 0.000000 -0.000001 0.001992 0.364102 13 14 15 1 C -0.003292 0.000770 0.000700 2 H 0.007466 0.000123 0.000128 3 C 0.000128 -0.000188 -0.000188 4 C 0.000005 0.000029 0.000029 5 C -0.000173 -0.000021 -0.000025 6 C 0.003883 -0.002962 -0.002954 7 C -0.029061 -0.026212 -0.026188 8 H -0.000009 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000032 0.002054 0.001992 12 C 0.361788 0.364161 0.364102 13 H 0.569835 -0.028426 -0.028479 14 H -0.028426 0.557352 -0.032190 15 H -0.028479 -0.032190 0.557497 Mulliken atomic charges: 1 1 C -0.182252 2 H 0.110304 3 C -0.125323 4 C -0.133004 5 C -0.127781 6 C -0.176230 7 C 0.176896 8 H 0.116507 9 H 0.126151 10 H 0.136640 11 H 0.130119 12 C -0.529411 13 H 0.146299 14 H 0.165509 15 H 0.165575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071948 2 H 0.000000 3 C -0.008816 4 C -0.006853 5 C 0.008859 6 C -0.046111 7 C 0.176896 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.052027 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.061076 2 H 0.001977 3 C 0.010387 4 C -0.043948 5 C 0.002823 6 C -0.053303 7 C 0.084094 8 H 0.001152 9 H 0.012600 10 H 0.017016 11 H 0.017500 12 C 0.088212 13 H -0.021305 14 H -0.027872 15 H -0.028258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059099 2 H 0.000000 3 C 0.011539 4 C -0.031348 5 C 0.019839 6 C -0.035802 7 C 0.084094 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.010777 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3214 Y= -0.4249 Z= 0.0008 Tot= 0.5328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8173 YY= -38.2712 ZZ= -44.8145 XY= 0.0361 XZ= -0.0016 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4837 YY= 2.0298 ZZ= -4.5135 XY= 0.0361 XZ= -0.0016 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2986 YYY= -1.5878 ZZZ= 0.0135 XYY= 1.1143 XXY= -1.3098 XXZ= 0.0033 XZZ= -3.2236 YZZ= -0.7725 YYZ= -0.0113 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.8317 YYYY= -285.1250 ZZZZ= -52.9764 XXXY= 0.5226 XXXZ= 0.0159 YYYX= -1.9687 YYYZ= -0.0004 ZZZX= -0.0154 ZZZY= -0.0041 XXYY= -145.6477 XXZZ= -116.4136 YYZZ= -64.7354 XXYZ= 0.0036 YYXZ= 0.0371 ZZXY= 1.5644 N-N= 2.686301226862D+02 E-N=-1.165398423593D+03 KE= 2.688496227762D+02 Exact polarizability: 90.903 0.593 78.867 -0.008 0.000 30.721 Approx polarizability: 138.677 1.217 131.902 -0.009 0.000 44.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109491 -0.000117657 0.000000699 2 1 -0.000163524 0.000146007 -0.000000246 3 6 -0.000116797 -0.000231166 -0.000000198 4 6 0.000005212 0.000177739 0.000000624 5 6 0.000117355 -0.000169266 -0.000000212 6 6 -0.000190908 -0.000163393 -0.000000642 7 6 0.000050526 0.000108377 0.000000111 8 1 0.000153676 0.000180659 -0.000000220 9 1 -0.000009345 -0.000119006 -0.000000151 10 1 -0.000145906 0.000134325 0.000000088 11 1 0.000186838 0.000135696 0.000000205 12 6 -0.000018215 -0.000203297 -0.000000405 13 1 -0.000036602 0.000211024 -0.000002485 14 1 0.000029194 -0.000043233 0.000136016 15 1 0.000029007 -0.000046808 -0.000133183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231166 RMS 0.000114031 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.566727637 A.U. after 9 cycles Convg = 0.6096D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19276 -10.18605 -10.18320 -10.18316 -10.18262 Alpha occ. eigenvalues -- -10.18149 -10.18076 -0.84771 -0.76472 -0.73688 Alpha occ. eigenvalues -- -0.67975 -0.59812 -0.57747 -0.50490 -0.45186 Alpha occ. eigenvalues -- -0.44959 -0.41607 -0.41329 -0.40235 -0.38051 Alpha occ. eigenvalues -- -0.34755 -0.33598 -0.33317 -0.24365 -0.23538 Alpha virt. eigenvalues -- 0.00360 0.00835 0.09557 0.12160 0.13761 Alpha virt. eigenvalues -- 0.14775 0.15913 0.17636 0.18672 0.20072 Alpha virt. eigenvalues -- 0.20234 0.23995 0.31119 0.32061 0.32580 Alpha virt. eigenvalues -- 0.35609 0.45768 0.51363 0.52330 0.54816 Alpha virt. eigenvalues -- 0.55988 0.56506 0.57853 0.60174 0.60542 Alpha virt. eigenvalues -- 0.61443 0.62098 0.63371 0.64982 0.67426 Alpha virt. eigenvalues -- 0.71462 0.72181 0.75514 0.77025 0.83591 Alpha virt. eigenvalues -- 0.84266 0.84803 0.86925 0.88086 0.90769 Alpha virt. eigenvalues -- 0.92924 0.94844 0.95497 0.97606 1.01037 Alpha virt. eigenvalues -- 1.09513 1.12053 1.14198 1.18976 1.20088 Alpha virt. eigenvalues -- 1.26395 1.36420 1.37841 1.44754 1.44870 Alpha virt. eigenvalues -- 1.48071 1.49057 1.50073 1.52124 1.79148 Alpha virt. eigenvalues -- 1.80471 1.83627 1.89679 1.89791 1.90848 Alpha virt. eigenvalues -- 1.92246 1.98214 2.05908 2.08075 2.12872 Alpha virt. eigenvalues -- 2.13986 2.16343 2.18401 2.25058 2.31587 Alpha virt. eigenvalues -- 2.32518 2.32576 2.33515 2.42626 2.57338 Alpha virt. eigenvalues -- 2.58193 2.66354 2.72579 2.74033 2.74885 Alpha virt. eigenvalues -- 2.77266 2.87241 3.05512 3.41347 4.09166 Alpha virt. eigenvalues -- 4.11961 4.12397 4.23740 4.33544 4.39845 Alpha virt. eigenvalues -- 4.69582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938502 0.353879 0.522520 -0.035857 -0.047285 -0.031798 2 H 0.353879 0.601624 -0.045996 0.004766 0.000404 0.006402 3 C 0.522520 -0.045996 4.866895 0.553967 -0.026667 -0.048940 4 C -0.035857 0.004766 0.553967 4.855691 0.547247 -0.034544 5 C -0.047285 0.000404 -0.026667 0.547247 4.868269 0.528482 6 C -0.031798 0.006402 -0.048940 -0.034544 0.528482 4.966310 7 C 0.565143 -0.041685 -0.023052 -0.034831 -0.016708 0.542902 8 H -0.037996 -0.005486 0.356928 -0.042974 0.004450 0.000915 9 H 0.004619 -0.000182 -0.042316 0.358143 -0.043972 0.004608 10 H 0.000848 0.000018 0.004703 -0.044024 0.354565 -0.041903 11 H 0.006122 -0.000185 0.000375 0.005067 -0.047908 0.355844 12 C -0.054713 -0.010932 0.007607 0.000350 0.006487 -0.070536 13 H -0.002626 0.007025 0.000134 0.000003 -0.000162 0.003710 14 H 0.000675 0.000129 -0.000194 0.000030 -0.000023 -0.002789 15 H 0.000600 0.000133 -0.000194 0.000031 -0.000027 -0.002776 7 8 9 10 11 12 1 C 0.565143 -0.037996 0.004619 0.000848 0.006122 -0.054713 2 H -0.041685 -0.005486 -0.000182 0.000018 -0.000185 -0.010932 3 C -0.023052 0.356928 -0.042316 0.004703 0.000375 0.007607 4 C -0.034831 -0.042974 0.358143 -0.044024 0.005067 0.000350 5 C -0.016708 0.004450 -0.043972 0.354565 -0.047908 0.006487 6 C 0.542902 0.000915 0.004608 -0.041903 0.355844 -0.070536 7 C 4.606296 0.003724 0.000778 0.003723 -0.050613 0.348923 8 H 0.003724 0.589876 -0.005540 -0.000194 0.000019 -0.000192 9 H 0.000778 -0.005540 0.603579 -0.005625 -0.000189 0.000008 10 H 0.003723 -0.000194 -0.005625 0.617483 -0.006078 -0.000190 11 H -0.050613 0.000019 -0.000189 -0.006078 0.631782 -0.008824 12 C 0.348923 -0.000192 0.000008 -0.000190 -0.008824 5.221737 13 H -0.028413 -0.000008 0.000000 0.000003 0.000024 0.365798 14 H -0.027020 0.000003 0.000000 -0.000001 0.002188 0.362440 15 H -0.026984 0.000003 0.000000 -0.000001 0.002122 0.362430 13 14 15 1 C -0.002626 0.000675 0.000600 2 H 0.007025 0.000129 0.000133 3 C 0.000134 -0.000194 -0.000194 4 C 0.000003 0.000030 0.000031 5 C -0.000162 -0.000023 -0.000027 6 C 0.003710 -0.002789 -0.002776 7 C -0.028413 -0.027020 -0.026984 8 H -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000024 0.002188 0.002122 12 C 0.365798 0.362440 0.362430 13 H 0.548031 -0.027566 -0.027599 14 H -0.027566 0.568198 -0.033875 15 H -0.027599 -0.033875 0.568086 Mulliken atomic charges: 1 1 C -0.182634 2 H 0.130087 3 C -0.125769 4 C -0.133064 5 C -0.127152 6 C -0.175886 7 C 0.177818 8 H 0.136472 9 H 0.126087 10 H 0.116674 11 H 0.110255 12 C -0.530394 13 H 0.161648 14 H 0.157806 15 H 0.158052 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052547 2 H 0.000000 3 C 0.010703 4 C -0.006977 5 C -0.010478 6 C -0.065631 7 C 0.177818 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.052889 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.059228 2 H 0.016651 3 C 0.013986 4 C -0.044155 5 C -0.000279 6 C -0.054537 7 C 0.082838 8 H 0.017306 9 H 0.012528 10 H 0.000815 11 H 0.002592 12 C 0.090354 13 H -0.009623 14 H -0.034504 15 H -0.034745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042576 2 H 0.000000 3 C 0.031292 4 C -0.031626 5 C 0.000536 6 C -0.051945 7 C 0.082838 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011482 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3155 Y= 0.3325 Z= 0.0008 Tot= 0.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8312 YY= -38.2361 ZZ= -44.8477 XY= 0.1391 XZ= -0.0016 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4738 YY= 2.0689 ZZ= -4.5427 XY= 0.1391 XZ= -0.0016 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3551 YYY= 2.3937 ZZZ= 0.0134 XYY= 1.0199 XXY= 0.8700 XXZ= 0.0033 XZZ= -3.1146 YZZ= -0.3229 YYZ= -0.0112 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.0026 YYYY= -284.9726 ZZZZ= -53.0932 XXXY= 0.2121 XXXZ= 0.0157 YYYX= -0.5875 YYYZ= -0.0028 ZZZX= -0.0152 ZZZY= -0.0052 XXYY= -145.3252 XXZZ= -116.7547 YYZZ= -64.7515 XXYZ= -0.0030 YYXZ= 0.0371 ZZXY= 1.5807 N-N= 2.686301226862D+02 E-N=-1.165397207871D+03 KE= 2.688497992674D+02 Exact polarizability: 90.898 0.625 78.818 -0.008 0.001 30.790 Approx polarizability: 138.664 1.318 131.827 -0.009 0.002 45.083 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174743 0.000177484 0.000000867 2 1 0.000200223 -0.000134802 -0.000000031 3 6 0.000120058 0.000185896 -0.000000413 4 6 0.000003446 -0.000199919 0.000000633 5 6 -0.000102484 0.000243533 0.000000035 6 6 0.000098283 0.000171531 -0.000000735 7 6 0.000093199 -0.000189732 -0.000000037 8 1 -0.000143610 -0.000135867 -0.000000036 9 1 -0.000008102 0.000098393 -0.000000158 10 1 0.000155588 -0.000186260 -0.000000122 11 1 -0.000163010 -0.000149867 -0.000000116 12 6 -0.000040320 0.000232873 -0.000000235 13 1 0.000031797 -0.000212878 0.000001462 14 1 -0.000035615 0.000047087 -0.000142381 15 1 -0.000034710 0.000052528 0.000141265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243533 RMS 0.000121970 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.566675539 A.U. after 8 cycles Convg = 0.4167D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19278 -10.18468 -10.18429 -10.18277 -10.18203 Alpha occ. eigenvalues -- -10.18184 -10.18150 -0.84767 -0.76471 -0.73685 Alpha occ. eigenvalues -- -0.67975 -0.59809 -0.57745 -0.50484 -0.45167 Alpha occ. eigenvalues -- -0.44977 -0.41579 -0.41328 -0.40228 -0.38087 Alpha occ. eigenvalues -- -0.34747 -0.33598 -0.33320 -0.24362 -0.23532 Alpha virt. eigenvalues -- 0.00369 0.00840 0.09556 0.12170 0.13764 Alpha virt. eigenvalues -- 0.14815 0.16039 0.17422 0.18947 0.19807 Alpha virt. eigenvalues -- 0.20322 0.23996 0.31125 0.32080 0.32591 Alpha virt. eigenvalues -- 0.35547 0.45772 0.51374 0.52297 0.54838 Alpha virt. eigenvalues -- 0.55961 0.56482 0.57864 0.60204 0.60541 Alpha virt. eigenvalues -- 0.61463 0.62080 0.63359 0.65017 0.67441 Alpha virt. eigenvalues -- 0.71496 0.72099 0.75532 0.77063 0.83606 Alpha virt. eigenvalues -- 0.84270 0.84814 0.86924 0.88156 0.90671 Alpha virt. eigenvalues -- 0.92976 0.94812 0.95500 0.97574 1.01009 Alpha virt. eigenvalues -- 1.09500 1.12075 1.14258 1.18948 1.20081 Alpha virt. eigenvalues -- 1.26396 1.36434 1.37836 1.44761 1.44875 Alpha virt. eigenvalues -- 1.48057 1.49058 1.50083 1.52127 1.79158 Alpha virt. eigenvalues -- 1.80474 1.83624 1.89663 1.89790 1.90842 Alpha virt. eigenvalues -- 1.92253 1.98220 2.05915 2.08058 2.12898 Alpha virt. eigenvalues -- 2.14009 2.16358 2.18404 2.25034 2.31591 Alpha virt. eigenvalues -- 2.32526 2.32589 2.33481 2.42630 2.57320 Alpha virt. eigenvalues -- 2.58222 2.66357 2.72577 2.74038 2.74890 Alpha virt. eigenvalues -- 2.77267 2.87240 3.05514 3.41350 4.09170 Alpha virt. eigenvalues -- 4.11968 4.12398 4.23742 4.33547 4.39843 Alpha virt. eigenvalues -- 4.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942539 0.352242 0.521961 -0.035542 -0.047229 -0.031833 2 H 0.352242 0.615470 -0.047839 0.004875 0.000366 0.006552 3 C 0.521961 -0.047839 4.871306 0.553971 -0.026678 -0.048955 4 C -0.035542 0.004875 0.553971 4.855564 0.547319 -0.034855 5 C -0.047229 0.000366 -0.026678 0.547319 4.864025 0.528709 6 C -0.031833 0.006552 -0.048955 -0.034855 0.528709 4.963025 7 C 0.565304 -0.042118 -0.022750 -0.034823 -0.016936 0.542757 8 H -0.039579 -0.005716 0.355529 -0.043654 0.004548 0.000891 9 H 0.004620 -0.000184 -0.043346 0.358160 -0.042946 0.004606 10 H 0.000872 0.000018 0.004603 -0.043336 0.356158 -0.040247 11 H 0.005977 -0.000185 0.000412 0.004952 -0.046059 0.357637 12 C -0.055254 -0.011235 0.007635 0.000348 0.006460 -0.070222 13 H -0.002949 0.007241 0.000131 0.000004 -0.000168 0.003794 14 H 0.000662 0.000126 -0.000188 0.000029 -0.000024 -0.002717 15 H 0.000712 0.000131 -0.000194 0.000031 -0.000024 -0.003027 7 8 9 10 11 12 1 C 0.565304 -0.039579 0.004620 0.000872 0.005977 -0.055254 2 H -0.042118 -0.005716 -0.000184 0.000018 -0.000185 -0.011235 3 C -0.022750 0.355529 -0.043346 0.004603 0.000412 0.007635 4 C -0.034823 -0.043654 0.358160 -0.043336 0.004952 0.000348 5 C -0.016936 0.004548 -0.042946 0.356158 -0.046059 0.006460 6 C 0.542757 0.000891 0.004606 -0.040247 0.357637 -0.070222 7 C 4.605355 0.003831 0.000778 0.003608 -0.050051 0.349623 8 H 0.003831 0.603624 -0.005652 -0.000194 0.000019 -0.000194 9 H 0.000778 -0.005652 0.603543 -0.005511 -0.000187 0.000008 10 H 0.003608 -0.000194 -0.005511 0.603331 -0.005833 -0.000186 11 H -0.050051 0.000019 -0.000187 -0.005833 0.617453 -0.008588 12 C 0.349623 -0.000194 0.000008 -0.000186 -0.008588 5.221181 13 H -0.028741 -0.000009 0.000000 0.000003 0.000028 0.363898 14 H -0.026151 0.000003 0.000000 -0.000001 0.002095 0.364978 15 H -0.027060 0.000003 0.000000 -0.000001 0.002080 0.361468 13 14 15 1 C -0.002949 0.000662 0.000712 2 H 0.007241 0.000126 0.000131 3 C 0.000131 -0.000188 -0.000194 4 C 0.000004 0.000029 0.000031 5 C -0.000168 -0.000024 -0.000024 6 C 0.003794 -0.002717 -0.003027 7 C -0.028741 -0.026151 -0.027060 8 H -0.000009 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000028 0.002095 0.002080 12 C 0.363898 0.364978 0.361468 13 H 0.558741 -0.027197 -0.028842 14 H -0.027197 0.552193 -0.033031 15 H -0.028842 -0.033031 0.573607 Mulliken atomic charges: 1 1 C -0.182502 2 H 0.120256 3 C -0.125598 4 C -0.133044 5 C -0.127519 6 C -0.176115 7 C 0.177374 8 H 0.126551 9 H 0.126112 10 H 0.126719 11 H 0.120251 12 C -0.529919 13 H 0.154064 14 H 0.169224 15 H 0.154148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062246 2 H 0.000000 3 C 0.000952 4 C -0.006933 5 C -0.000800 6 C -0.055864 7 C 0.177374 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.052484 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060180 2 H 0.009348 3 C 0.012155 4 C -0.044063 5 C 0.001238 6 C -0.053947 7 C 0.083467 8 H 0.009271 9 H 0.012556 10 H 0.008959 11 H 0.010084 12 C 0.089318 13 H -0.015400 14 H -0.025019 15 H -0.037787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050832 2 H 0.000000 3 C 0.021426 4 C -0.031507 5 C 0.010196 6 C -0.043863 7 C 0.083467 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011112 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3184 Y= -0.0461 Z= -0.1470 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8242 YY= -38.2502 ZZ= -44.8318 XY= 0.0871 XZ= 0.0893 YZ= 0.0195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4779 YY= 2.0518 ZZ= -4.5297 XY= 0.0871 XZ= 0.0893 YZ= 0.0195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3291 YYY= 0.4034 ZZZ= -0.2146 XYY= 1.0670 XXY= -0.2183 XXZ= -0.6057 XZZ= -3.1670 YZZ= -0.5475 YYZ= -0.2051 XYZ= -0.0601 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.9202 YYYY= -285.0141 ZZZZ= -53.0379 XXXY= 0.3619 XXXZ= 1.0656 YYYX= -1.2797 YYYZ= 0.0263 ZZZX= 0.2360 ZZZY= 0.0456 XXYY= -145.4721 XXZZ= -116.5905 YYZZ= -64.7418 XXYZ= 0.1890 YYXZ= 0.0601 ZZXY= 1.5718 N-N= 2.686301226862D+02 E-N=-1.165398019289D+03 KE= 2.688496928065D+02 Exact polarizability: 90.899 0.610 78.838 -0.058 -0.034 30.757 Approx polarizability: 138.670 1.268 131.855 -0.048 -0.046 45.042 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030567 0.000030163 0.000243682 2 1 0.000022822 -0.000007442 -0.000195466 3 6 -0.000000635 -0.000022085 0.000188621 4 6 0.000001929 -0.000010711 0.000232474 5 6 0.000005046 0.000036128 0.000200531 6 6 -0.000043862 0.000003585 0.000236865 7 6 0.000075707 -0.000042146 0.000029026 8 1 0.000000018 0.000008589 -0.000205653 9 1 -0.000008519 -0.000010255 -0.000211958 10 1 -0.000000150 -0.000012106 -0.000205868 11 1 0.000016575 0.000006210 -0.000189128 12 6 -0.000028121 0.000025296 -0.000215497 13 1 -0.000000281 -0.000012506 -0.000129933 14 1 0.000074127 0.000163888 0.000097855 15 1 -0.000084087 -0.000156608 0.000124449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243682 RMS 0.000117206 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. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6301226862 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 121 RedAO= T NBF= 121 NBsUse= 121 1.00D-06 NBFU= 121 The nuclear repulsion energy is now 268.6301226862 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) = -271.566676681 A.U. after 8 cycles Convg = 0.4276D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 121 NOA= 25 NOB= 25 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 66.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19278 -10.18468 -10.18429 -10.18277 -10.18203 Alpha occ. eigenvalues -- -10.18184 -10.18150 -0.84767 -0.76471 -0.73684 Alpha occ. eigenvalues -- -0.67975 -0.59809 -0.57745 -0.50484 -0.45168 Alpha occ. eigenvalues -- -0.44977 -0.41577 -0.41328 -0.40228 -0.38088 Alpha occ. eigenvalues -- -0.34746 -0.33598 -0.33321 -0.24362 -0.23532 Alpha virt. eigenvalues -- 0.00370 0.00840 0.09556 0.12170 0.13763 Alpha virt. eigenvalues -- 0.14820 0.16037 0.17421 0.18947 0.19807 Alpha virt. eigenvalues -- 0.20325 0.23996 0.31125 0.32080 0.32590 Alpha virt. eigenvalues -- 0.35546 0.45773 0.51374 0.52297 0.54839 Alpha virt. eigenvalues -- 0.55964 0.56478 0.57864 0.60204 0.60541 Alpha virt. eigenvalues -- 0.61463 0.62080 0.63358 0.65016 0.67438 Alpha virt. eigenvalues -- 0.71492 0.72108 0.75532 0.77065 0.83606 Alpha virt. eigenvalues -- 0.84270 0.84814 0.86924 0.88158 0.90669 Alpha virt. eigenvalues -- 0.92977 0.94813 0.95500 0.97572 1.01009 Alpha virt. eigenvalues -- 1.09500 1.12075 1.14259 1.18948 1.20081 Alpha virt. eigenvalues -- 1.26396 1.36433 1.37836 1.44762 1.44875 Alpha virt. eigenvalues -- 1.48057 1.49058 1.50083 1.52127 1.79159 Alpha virt. eigenvalues -- 1.80474 1.83624 1.89660 1.89793 1.90842 Alpha virt. eigenvalues -- 1.92253 1.98220 2.05915 2.08058 2.12899 Alpha virt. eigenvalues -- 2.14009 2.16358 2.18404 2.25034 2.31591 Alpha virt. eigenvalues -- 2.32528 2.32588 2.33481 2.42630 2.57320 Alpha virt. eigenvalues -- 2.58222 2.66357 2.72577 2.74038 2.74890 Alpha virt. eigenvalues -- 2.77267 2.87240 3.05514 3.41350 4.09170 Alpha virt. eigenvalues -- 4.11968 4.12398 4.23742 4.33547 4.39843 Alpha virt. eigenvalues -- 4.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942552 0.352240 0.521956 -0.035540 -0.047228 -0.031842 2 H 0.352240 0.615470 -0.047840 0.004875 0.000366 0.006553 3 C 0.521956 -0.047840 4.871308 0.553970 -0.026678 -0.048954 4 C -0.035540 0.004875 0.553970 4.855565 0.547318 -0.034854 5 C -0.047228 0.000366 -0.026678 0.547318 4.864026 0.528704 6 C -0.031842 0.006553 -0.048954 -0.034854 0.528704 4.963038 7 C 0.565309 -0.042113 -0.022748 -0.034823 -0.016934 0.542762 8 H -0.039580 -0.005716 0.355530 -0.043654 0.004548 0.000891 9 H 0.004620 -0.000184 -0.043346 0.358160 -0.042947 0.004606 10 H 0.000872 0.000018 0.004603 -0.043336 0.356158 -0.040248 11 H 0.005977 -0.000185 0.000412 0.004952 -0.046060 0.357634 12 C -0.055264 -0.011238 0.007635 0.000348 0.006460 -0.070232 13 H -0.002958 0.007242 0.000131 0.000004 -0.000168 0.003797 14 H 0.000786 0.000126 -0.000194 0.000030 -0.000020 -0.003041 15 H 0.000591 0.000131 -0.000188 0.000029 -0.000029 -0.002710 7 8 9 10 11 12 1 C 0.565309 -0.039580 0.004620 0.000872 0.005977 -0.055264 2 H -0.042113 -0.005716 -0.000184 0.000018 -0.000185 -0.011238 3 C -0.022748 0.355530 -0.043346 0.004603 0.000412 0.007635 4 C -0.034823 -0.043654 0.358160 -0.043336 0.004952 0.000348 5 C -0.016934 0.004548 -0.042947 0.356158 -0.046060 0.006460 6 C 0.542762 0.000891 0.004606 -0.040248 0.357634 -0.070232 7 C 4.605321 0.003831 0.000778 0.003608 -0.050047 0.349667 8 H 0.003831 0.603626 -0.005652 -0.000194 0.000019 -0.000194 9 H 0.000778 -0.005652 0.603543 -0.005511 -0.000187 0.000008 10 H 0.003608 -0.000194 -0.005511 0.603333 -0.005833 -0.000186 11 H -0.050047 0.000019 -0.000187 -0.005833 0.617457 -0.008591 12 C 0.349667 -0.000194 0.000008 -0.000186 -0.008591 5.221131 13 H -0.028740 -0.000009 0.000000 0.000003 0.000028 0.363867 14 H -0.027080 0.000003 0.000000 -0.000001 0.002145 0.361513 15 H -0.026111 0.000003 0.000000 -0.000001 0.002032 0.364950 13 14 15 1 C -0.002958 0.000786 0.000591 2 H 0.007242 0.000126 0.000131 3 C 0.000131 -0.000194 -0.000188 4 C 0.000004 0.000030 0.000029 5 C -0.000168 -0.000020 -0.000029 6 C 0.003797 -0.003041 -0.002710 7 C -0.028740 -0.027080 -0.026111 8 H -0.000009 0.000003 0.000003 9 H 0.000000 0.000000 0.000000 10 H 0.000003 -0.000001 -0.000001 11 H 0.000028 0.002145 0.002032 12 C 0.363867 0.361513 0.364950 13 H 0.558924 -0.028807 -0.027247 14 H -0.028807 0.573508 -0.033018 15 H -0.027247 -0.033018 0.552132 Mulliken atomic charges: 1 1 C -0.182491 2 H 0.120256 3 C -0.125596 4 C -0.133044 5 C -0.127517 6 C -0.176103 7 C 0.177322 8 H 0.126549 9 H 0.126112 10 H 0.126717 11 H 0.120248 12 C -0.529872 13 H 0.153934 14 H 0.154050 15 H 0.169436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062235 2 H 0.000000 3 C 0.000953 4 C -0.006932 5 C -0.000800 6 C -0.055855 7 C 0.177322 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.052452 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060185 2 H 0.009348 3 C 0.012162 4 C -0.044070 5 C 0.001246 6 C -0.053953 7 C 0.083475 8 H 0.009271 9 H 0.012556 10 H 0.008957 11 H 0.010083 12 C 0.089277 13 H -0.015488 14 H -0.037410 15 H -0.025270 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050837 2 H 0.000000 3 C 0.021433 4 C -0.031513 5 C 0.010203 6 C -0.043870 7 C 0.083475 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011109 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 719.3795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3184 Y= -0.0461 Z= 0.1485 Tot= 0.3544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8240 YY= -38.2511 ZZ= -44.8309 XY= 0.0871 XZ= -0.0924 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4780 YY= 2.0509 ZZ= -4.5289 XY= 0.0871 XZ= -0.0924 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3284 YYY= 0.4034 ZZZ= 0.2415 XYY= 1.0694 XXY= -0.2183 XXZ= 0.6122 XZZ= -3.1698 YZZ= -0.5475 YYZ= 0.1826 XYZ= 0.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.9189 YYYY= -285.0173 ZZZZ= -53.0338 XXXY= 0.3618 XXXZ= -1.0338 YYYX= -1.2796 YYYZ= -0.0296 ZZZX= -0.2666 ZZZY= -0.0549 XXYY= -145.4798 XXZZ= -116.5818 YYZZ= -64.7423 XXYZ= -0.1884 YYXZ= 0.0140 ZZXY= 1.5719 N-N= 2.686301226862D+02 E-N=-1.165398047542D+03 KE= 2.688496901375D+02 Exact polarizability: 90.900 0.610 78.839 0.042 0.035 30.755 Approx polarizability: 138.670 1.268 131.857 0.030 0.048 45.040 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030513 0.000030319 -0.000242127 2 1 0.000022586 -0.000007380 0.000195192 3 6 -0.000000664 -0.000022475 -0.000189237 4 6 0.000002229 -0.000010709 -0.000231220 5 6 0.000004993 0.000036560 -0.000200715 6 6 -0.000043784 0.000003392 -0.000238261 7 6 0.000074435 -0.000042228 -0.000028899 8 1 -0.000000032 0.000008603 0.000205400 9 1 -0.000008573 -0.000010260 0.000211652 10 1 -0.000000186 -0.000012157 0.000205838 11 1 0.000016366 0.000006136 0.000189221 12 6 -0.000028258 0.000025442 0.000214417 13 1 -0.000000946 -0.000007882 0.000128909 14 1 -0.000083253 -0.000159774 -0.000119094 15 1 0.000075600 0.000162416 -0.000101076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242127 RMS 0.000117043 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= 2 J= 1 Difference= 1.5973916905D-04 Isotropic polarizability= 66.83 Bohr**3. 1 2 3 1 0.909026D+02 2 0.609295D+00 0.788396D+02 3 -0.827682D-02 0.846072D-03 0.307556D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6785731552D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.1821288199D-03 Max difference in off-diagonal hyperpolarizabilities= 3.7592617411D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.611804D+02 K= 2 block: 1 2 1 0.132152D+01 2 -0.864767D+01 0.129521D+02 K= 3 block: 1 2 3 1 -0.710126D-01 2 -0.152008D-02 -0.337700D+00 3 -0.265106D+02 -0.182322D+02 0.430970D+00 Full mass-weighted force constant matrix: Low frequencies --- -32.7523 -9.5535 -0.0003 0.0001 0.0006 6.5086 Low frequencies --- 16.7916 212.7557 340.9286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6046424 0.4924298 8.1829829 Diagonal vibrational hyperpolarizability: -6.8460211 -3.2089341 0.4766634 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 -- -32.4900 212.7541 340.9273 Red. masses -- 1.0475 2.9021 2.5093 Frc consts -- 0.0007 0.0774 0.1718 IR Inten -- 0.1521 1.5665 0.3280 Raman Activ -- 0.4430 3.7854 0.3558 Depolar (P) -- 0.7500 0.7500 0.6324 Depolar (U) -- 0.8571 0.8571 0.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.19 0.06 0.13 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.24 0.14 0.18 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.08 -0.01 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.01 -0.07 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.08 -0.02 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.18 -0.06 0.13 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.15 0.01 0.15 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 -0.06 0.17 -0.06 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 -0.44 -0.01 -0.14 0.00 10 1 0.00 0.00 0.04 0.00 0.00 -0.09 -0.17 -0.06 0.00 11 1 0.00 0.00 0.07 0.00 0.00 0.23 -0.16 0.18 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 -0.21 0.01 -0.23 0.00 13 1 0.00 0.00 0.53 0.00 0.00 -0.47 -0.37 -0.38 0.00 14 1 0.02 0.49 -0.32 0.26 -0.12 -0.26 0.21 -0.39 0.00 15 1 -0.02 -0.50 -0.32 -0.26 0.12 -0.26 0.20 -0.39 0.00 4 5 6 A A A Frequencies -- 416.5995 478.0747 527.8874 Red. masses -- 2.9928 2.7838 5.0794 Frc consts -- 0.3060 0.3749 0.8340 IR Inten -- 0.0150 5.1920 0.5185 Raman Activ -- 0.0170 0.1959 5.6317 Depolar (P) -- 0.7500 0.7499 0.4413 Depolar (U) -- 0.8571 0.8571 0.6124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 -0.05 0.06 -0.12 0.00 2 1 0.00 0.00 0.45 0.00 0.00 -0.31 0.25 -0.01 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.13 0.11 -0.12 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.20 0.30 -0.01 0.00 5 6 0.00 0.00 0.21 0.00 0.00 -0.13 0.11 0.12 0.00 6 6 0.00 0.00 -0.21 0.00 0.00 -0.04 0.05 0.14 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.29 -0.22 0.01 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 -0.38 -0.04 -0.04 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.33 0.30 -0.01 0.00 10 1 0.00 0.00 0.44 0.00 0.00 -0.40 -0.06 0.03 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 -0.32 0.24 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.37 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.38 -0.01 0.00 14 1 0.02 0.00 -0.01 0.28 -0.01 -0.14 -0.37 -0.01 0.00 15 1 -0.02 0.00 -0.01 -0.29 0.01 -0.14 -0.37 -0.01 0.00 7 8 9 A A A Frequencies -- 637.2842 711.3879 748.2604 Red. masses -- 6.3626 2.4794 1.3477 Frc consts -- 1.5225 0.7393 0.4446 IR Inten -- 0.0700 11.3532 39.8961 Raman Activ -- 4.6863 0.2283 0.3870 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.20 0.00 0.00 0.00 -0.13 0.00 0.00 0.07 2 1 0.10 -0.28 0.00 0.00 0.00 -0.52 0.00 0.00 -0.23 3 6 0.26 0.24 0.00 0.00 0.00 0.18 0.00 0.00 0.02 4 6 0.00 0.14 0.00 0.00 0.00 -0.13 0.00 0.00 0.09 5 6 -0.26 0.25 0.00 0.00 0.00 0.18 0.00 0.00 0.01 6 6 -0.24 -0.20 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 6 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.10 8 1 0.12 0.32 0.00 0.00 0.00 -0.02 0.00 0.00 -0.53 9 1 0.00 -0.30 0.00 0.00 0.00 -0.54 0.00 0.00 -0.50 10 1 -0.12 0.32 0.00 0.00 0.00 -0.03 0.00 0.00 -0.51 11 1 -0.10 -0.28 0.00 0.00 0.00 -0.51 0.00 0.00 -0.22 12 6 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 13 1 -0.02 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 14 1 0.01 -0.07 0.00 0.12 0.01 -0.04 -0.18 0.00 0.06 15 1 0.01 -0.07 0.00 -0.12 -0.01 -0.04 0.18 0.00 0.06 10 11 12 A A A Frequencies -- 801.2345 859.8227 910.7661 Red. masses -- 4.5599 1.2498 1.3017 Frc consts -- 1.7247 0.5444 0.6362 IR Inten -- 0.3541 0.0016 0.3427 Raman Activ -- 12.4831 6.3941 3.4942 Depolar (P) -- 0.0974 0.7500 0.7500 Depolar (U) -- 0.1775 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 2 1 0.00 0.14 0.00 0.00 0.00 0.51 0.00 0.00 0.53 3 6 0.13 0.22 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 4 6 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 5 6 0.13 -0.22 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.08 -0.18 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 7 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.40 0.07 0.00 0.00 0.00 0.48 0.00 0.00 -0.07 9 1 -0.16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.61 10 1 0.39 -0.08 0.00 0.00 0.00 -0.49 0.00 0.00 -0.04 11 1 -0.01 -0.13 0.00 0.00 0.00 -0.50 0.00 0.00 0.51 12 6 -0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 13 1 -0.27 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 14 1 -0.32 0.02 0.00 0.00 0.00 0.00 0.15 0.01 -0.05 15 1 -0.32 0.02 0.00 0.00 0.00 0.00 -0.15 -0.01 -0.05 13 14 15 A A A Frequencies -- 963.9259 992.3752 1008.3179 Red. masses -- 1.3483 1.2408 1.7019 Frc consts -- 0.7381 0.7200 1.0195 IR Inten -- 0.0018 0.0235 1.5123 Raman Activ -- 0.0066 0.3050 4.1513 Depolar (P) -- 0.7500 0.7500 0.2045 Depolar (U) -- 0.8571 0.8571 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.02 -0.02 0.00 2 1 0.00 0.00 0.47 0.00 0.00 -0.26 -0.01 -0.03 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.03 0.04 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.08 -0.09 -0.04 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.08 -0.03 0.02 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.04 0.06 0.15 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 8 1 0.00 0.00 -0.51 0.00 0.00 0.50 0.12 -0.01 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.55 -0.09 -0.17 0.00 10 1 0.00 0.00 0.50 0.00 0.00 0.52 -0.15 -0.04 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.29 0.06 0.16 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.14 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.68 0.13 0.00 14 1 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.35 0.23 -0.06 15 1 0.00 0.00 0.00 0.04 0.01 0.02 -0.34 0.23 0.05 16 17 18 A A A Frequencies -- 1020.9531 1059.6594 1075.6256 Red. masses -- 3.7639 2.2482 1.5212 Frc consts -- 2.3115 1.4874 1.0369 IR Inten -- 0.7454 1.9801 4.6083 Raman Activ -- 17.6488 10.6790 0.3898 Depolar (P) -- 0.1144 0.1058 0.7491 Depolar (U) -- 0.2054 0.1914 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.30 0.00 -0.06 -0.06 0.00 0.00 0.00 -0.04 2 1 -0.14 0.31 0.00 -0.34 -0.22 0.00 0.00 0.00 0.17 3 6 0.00 -0.03 0.00 0.03 0.19 0.00 0.00 0.00 0.00 4 6 0.26 -0.03 0.00 0.15 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.07 0.00 0.03 -0.19 0.00 0.00 0.00 0.00 6 6 -0.11 -0.20 0.00 -0.06 0.06 0.00 0.00 0.00 -0.04 7 6 0.02 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.14 8 1 0.12 -0.08 0.00 -0.31 0.39 0.00 0.00 0.00 0.00 9 1 0.27 -0.14 0.00 0.17 0.02 0.00 0.00 0.00 -0.02 10 1 -0.10 0.03 0.00 -0.31 -0.40 0.00 0.00 0.00 0.01 11 1 -0.06 -0.23 0.00 -0.36 0.23 0.00 0.00 0.00 0.13 12 6 0.01 -0.10 0.00 0.03 0.00 0.00 0.00 0.00 -0.15 13 1 0.49 0.09 0.00 0.04 0.00 0.00 0.00 0.00 0.31 14 1 -0.26 0.18 -0.04 0.03 0.00 0.00 -0.60 -0.08 0.18 15 1 -0.26 0.18 0.04 0.03 0.00 0.00 0.61 0.08 0.18 19 20 21 A A A Frequencies -- 1121.4567 1191.9383 1214.6989 Red. masses -- 1.4614 1.0998 1.1508 Frc consts -- 1.0829 0.9206 1.0004 IR Inten -- 4.4681 0.0785 0.2130 Raman Activ -- 1.8648 5.1709 7.1370 Depolar (P) -- 0.7499 0.7473 0.7376 Depolar (U) -- 0.8571 0.8554 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.00 0.00 -0.01 0.00 0.05 0.03 0.00 2 1 0.45 0.18 0.00 -0.13 -0.08 0.00 0.42 0.24 0.00 3 6 -0.05 -0.05 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 4 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.04 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 6 6 -0.10 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.03 0.00 7 6 0.01 0.03 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 8 1 -0.24 0.04 0.00 0.44 -0.25 0.00 -0.44 0.25 0.00 9 1 0.00 0.52 0.00 0.00 0.68 0.00 -0.01 0.00 0.00 10 1 0.23 0.06 0.00 -0.41 -0.24 0.00 -0.45 -0.25 0.00 11 1 -0.46 0.18 0.00 0.15 -0.09 0.00 0.42 -0.24 0.00 12 6 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.22 0.03 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 14 1 -0.12 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.12 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 1238.3653 1349.8442 1367.5843 Red. masses -- 2.9174 3.9588 1.5182 Frc consts -- 2.6360 4.2499 1.6729 IR Inten -- 0.9224 0.6493 0.0317 Raman Activ -- 9.4161 0.2142 1.0112 Depolar (P) -- 0.1461 0.5391 0.7316 Depolar (U) -- 0.2550 0.7005 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.12 -0.10 0.00 -0.11 -0.05 0.00 2 1 -0.42 -0.29 0.00 -0.28 -0.19 0.00 0.48 0.29 0.00 3 6 -0.08 -0.07 0.00 0.17 -0.13 0.00 0.03 0.00 0.00 4 6 0.02 -0.01 0.00 0.00 0.16 0.00 0.00 0.12 0.00 5 6 -0.07 0.08 0.00 -0.18 -0.11 0.00 -0.03 0.00 0.00 6 6 0.05 0.01 0.00 0.13 -0.10 0.00 0.11 -0.04 0.00 7 6 0.35 -0.02 0.00 0.02 0.32 0.00 0.01 -0.03 0.00 8 1 -0.24 0.01 0.00 -0.41 0.20 0.00 0.26 -0.14 0.00 9 1 0.02 0.04 0.00 0.00 -0.04 0.00 0.00 -0.36 0.00 10 1 -0.34 -0.06 0.00 0.37 0.20 0.00 -0.27 -0.14 0.00 11 1 -0.37 0.27 0.00 0.23 -0.15 0.00 -0.48 0.30 0.00 12 6 -0.14 0.01 0.00 -0.01 -0.08 0.00 -0.01 0.02 0.00 13 1 -0.29 -0.04 0.00 0.21 0.02 0.00 -0.03 0.01 0.00 14 1 -0.22 0.03 0.02 -0.12 0.18 -0.10 0.03 -0.05 0.02 15 1 -0.22 0.02 -0.02 -0.12 0.19 0.10 0.03 -0.05 -0.02 25 26 27 A A A Frequencies -- 1441.5995 1491.2061 1515.3909 Red. masses -- 1.2472 1.8183 1.0444 Frc consts -- 1.5271 2.3822 1.4131 IR Inten -- 0.0225 0.3974 5.2288 Raman Activ -- 25.1006 5.2961 20.6929 Depolar (P) -- 0.4633 0.7403 0.7500 Depolar (U) -- 0.6332 0.8507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 2 1 0.03 0.01 0.00 -0.08 -0.16 0.00 0.00 0.00 0.01 3 6 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.12 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 -0.01 0.12 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 0.27 -0.23 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.00 -0.27 -0.23 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.09 -0.16 0.00 0.00 0.00 -0.01 12 6 0.14 0.01 0.00 0.01 -0.06 0.00 0.00 0.00 -0.06 13 1 -0.49 -0.23 0.00 -0.15 -0.11 0.01 0.00 0.01 0.72 14 1 -0.53 0.05 0.25 0.02 0.33 -0.22 0.31 -0.38 0.05 15 1 -0.53 0.05 -0.25 0.01 0.34 0.22 -0.31 0.38 0.05 28 29 30 A A A Frequencies -- 1530.4543 1548.8234 1645.5028 Red. masses -- 1.1878 2.2521 5.2349 Frc consts -- 1.6393 3.1830 8.3513 IR Inten -- 10.8599 11.9472 0.3905 Raman Activ -- 11.4668 0.2519 9.5419 Depolar (P) -- 0.7041 0.7462 0.7487 Depolar (U) -- 0.8264 0.8547 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.06 0.10 0.00 0.09 0.18 0.00 2 1 -0.11 -0.10 0.00 -0.40 -0.15 0.00 -0.28 -0.02 0.00 3 6 -0.04 -0.02 0.00 0.12 -0.10 0.00 0.09 -0.21 0.00 4 6 0.00 0.06 0.00 -0.11 -0.01 0.00 -0.01 0.35 0.00 5 6 0.04 -0.02 0.00 0.12 0.11 0.00 -0.05 -0.19 0.00 6 6 -0.03 -0.01 0.00 0.07 -0.10 0.00 -0.10 0.18 0.00 7 6 0.00 0.06 0.00 -0.14 0.00 0.00 0.00 -0.29 0.00 8 1 0.05 -0.08 0.00 -0.44 0.20 0.00 -0.26 -0.03 0.00 9 1 0.00 -0.22 0.00 -0.13 0.02 0.00 -0.02 -0.47 0.00 10 1 -0.06 -0.08 0.00 -0.45 -0.19 0.00 0.21 -0.06 0.00 11 1 0.06 -0.07 0.00 -0.43 0.17 0.00 0.28 -0.04 0.00 12 6 -0.01 0.04 0.00 0.03 0.00 0.00 0.00 0.02 0.00 13 1 0.41 0.18 0.00 0.03 0.00 0.00 -0.22 -0.07 0.00 14 1 -0.14 -0.45 0.34 0.04 0.01 -0.01 0.11 0.09 -0.09 15 1 -0.14 -0.46 -0.33 0.04 0.01 0.01 0.11 0.10 0.09 31 32 33 A A A Frequencies -- 1667.7534 3042.6412 3093.9169 Red. masses -- 5.5791 1.0374 1.1009 Frc consts -- 9.1428 5.6586 6.2089 IR Inten -- 6.0231 30.4149 21.9140 Raman Activ -- 21.7596 166.7957 93.3799 Depolar (P) -- 0.6644 0.0406 0.7500 Depolar (U) -- 0.7984 0.0780 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.32 -0.25 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.26 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.28 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.30 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.23 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.22 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.31 0.28 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.09 13 1 -0.02 -0.02 0.00 0.15 -0.41 0.00 0.00 0.01 0.02 14 1 0.05 0.03 -0.03 0.21 0.30 0.51 -0.25 -0.35 -0.56 15 1 0.05 0.03 0.03 0.22 0.29 -0.52 0.25 0.34 -0.56 34 35 36 A A A Frequencies -- 3124.0543 3171.0347 3174.1072 Red. masses -- 1.1008 1.0863 1.0870 Frc consts -- 6.3301 6.4355 6.4524 IR Inten -- 17.8448 10.0848 7.8204 Raman Activ -- 54.6365 38.3967 81.1442 Depolar (P) -- 0.7500 0.4504 0.7253 Depolar (U) -- 0.8571 0.6210 0.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.06 0.00 2 1 -0.03 0.04 0.00 -0.08 0.14 0.00 -0.39 0.69 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.06 0.00 -0.01 -0.02 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 -0.10 -0.17 0.00 -0.24 -0.42 0.00 9 1 0.00 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 10 1 0.00 0.00 0.00 -0.23 0.41 0.00 0.01 -0.03 0.00 11 1 0.01 0.01 0.00 -0.40 -0.71 0.00 0.15 0.26 0.00 12 6 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.32 -0.84 0.01 0.00 0.00 0.00 -0.02 0.04 0.00 14 1 -0.11 -0.13 -0.26 -0.01 0.00 -0.01 0.00 0.00 0.01 15 1 -0.11 -0.12 0.25 -0.01 0.00 0.01 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3186.1503 3194.8061 3207.4532 Red. masses -- 1.0897 1.0938 1.0978 Frc consts -- 6.5178 6.5777 6.6544 IR Inten -- 9.3231 48.0042 19.8260 Raman Activ -- 127.5761 27.1682 265.9083 Depolar (P) -- 0.5026 0.7500 0.1062 Depolar (U) -- 0.6690 0.8571 0.1920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 2 1 0.22 -0.38 0.00 0.16 -0.27 0.00 -0.09 0.16 0.00 3 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.02 -0.04 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 6 0.02 -0.03 0.00 -0.03 0.05 0.00 -0.02 0.04 0.00 6 6 -0.02 -0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.14 -0.24 0.00 -0.32 -0.55 0.00 0.24 0.43 0.00 9 1 0.66 0.00 0.00 0.04 0.01 0.00 0.69 0.00 0.00 10 1 -0.19 0.33 0.00 0.32 -0.56 0.00 0.23 -0.41 0.00 11 1 0.19 0.33 0.00 -0.13 -0.23 0.00 -0.08 -0.13 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 92.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 326.13872 719.612261034.55731 X 1.00000 0.00029 0.00006 Y -0.00029 1.00000 -0.00002 Z -0.00006 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26557 0.12036 0.08372 Rotational constants (GHZ): 5.53366 2.50794 1.74446 1 imaginary frequencies ignored. Zero-point vibrational energy 336656.9 (Joules/Mol) 80.46293 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 306.11 490.52 599.39 687.84 759.51 (Kelvin) 916.91 1023.53 1076.58 1152.80 1237.09 1310.39 1386.87 1427.80 1450.74 1468.92 1524.61 1547.58 1613.52 1714.93 1747.68 1781.73 1942.12 1967.65 2074.14 2145.51 2180.31 2201.98 2228.41 2367.51 2399.52 4377.68 4451.45 4494.81 4562.41 4566.83 4584.15 4596.61 4614.80 Zero-point correction= 0.128226 (Hartree/Particle) Thermal correction to Energy= 0.133570 Thermal correction to Enthalpy= 0.134514 Thermal correction to Gibbs Free Energy= 0.099284 Sum of electronic and zero-point Energies= -271.438395 Sum of electronic and thermal Energies= -271.433052 Sum of electronic and thermal Enthalpies= -271.432107 Sum of electronic and thermal Free Energies= -271.467337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.816 21.185 74.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.472 Rotational 0.889 2.981 26.987 Vibrational 82.039 15.223 7.689 Vibration 1 0.644 1.821 2.020 Vibration 2 0.720 1.594 1.208 Vibration 3 0.780 1.434 0.904 Vibration 4 0.835 1.299 0.715 Vibration 5 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.215161D-45 -45.667236 -105.152697 Total V=0 0.205321D+14 13.312433 30.653009 Vib (Bot) 0.351326D-58 -58.454290 -134.595977 Vib (Bot) 1 0.932512D+00 -0.030346 -0.069873 Vib (Bot) 2 0.544328D+00 -0.264140 -0.608204 Vib (Bot) 3 0.422575D+00 -0.374096 -0.861388 Vib (Bot) 4 0.350411D+00 -0.455423 -1.048649 Vib (Bot) 5 0.303556D+00 -0.517761 -1.192189 Vib (V=0) 0.335258D+01 0.525379 1.209729 Vib (V=0) 1 0.155810D+01 0.192596 0.443468 Vib (V=0) 2 0.123912D+01 0.093112 0.214398 Vib (V=0) 3 0.115465D+01 0.062451 0.143799 Vib (V=0) 4 0.111056D+01 0.045543 0.104867 Vib (V=0) 5 0.108493D+01 0.035403 0.081518 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347200D+08 7.540580 17.362827 Rotational 0.176390D+06 5.246474 12.080453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040629 -0.000011677 -0.000000779 2 1 -0.000018276 0.000016121 0.000000138 3 6 -0.000019064 -0.000011710 0.000000310 4 6 -0.000010327 -0.000003721 -0.000000628 5 6 0.000029387 0.000022225 0.000000093 6 6 0.000024873 -0.000036083 0.000000694 7 6 -0.000072548 0.000044611 -0.000000060 8 1 0.000007115 0.000003634 0.000000126 9 1 -0.000004401 -0.000013103 0.000000154 10 1 -0.000009797 -0.000006070 0.000000014 11 1 -0.000002403 0.000017930 -0.000000046 12 6 0.000032411 -0.000018267 0.000000419 13 1 -0.000008835 -0.000004916 0.000000476 14 1 0.000005338 0.000000161 0.000001908 15 1 0.000005898 0.000000865 -0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072548 RMS 0.000018745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) -0.000012( 16) -0.000001( 31) 2 H -0.000018( 2) 0.000016( 17) 0.000000( 32) 3 C -0.000019( 3) -0.000012( 18) 0.000000( 33) 4 C -0.000010( 4) -0.000004( 19) -0.000001( 34) 5 C 0.000029( 5) 0.000022( 20) 0.000000( 35) 6 C 0.000025( 6) -0.000036( 21) 0.000001( 36) 7 C -0.000073( 7) 0.000045( 22) 0.000000( 37) 8 H 0.000007( 8) 0.000004( 23) 0.000000( 38) 9 H -0.000004( 9) -0.000013( 24) 0.000000( 39) 10 H -0.000010( 10) -0.000006( 25) 0.000000( 40) 11 H -0.000002( 11) 0.000018( 26) 0.000000( 41) 12 C 0.000032( 12) -0.000018( 27) 0.000000( 42) 13 H -0.000009( 13) -0.000005( 28) 0.000000( 43) 14 H 0.000005( 14) 0.000000( 29) 0.000002( 44) 15 H 0.000006( 15) 0.000001( 30) -0.000003( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000072548 RMS 0.000018745 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 --- -0.00004 0.00511 0.01083 0.01502 0.02033 Eigenvalues --- 0.03070 0.03854 0.04583 0.05301 0.05434 Eigenvalues --- 0.05880 0.07015 0.07268 0.07788 0.09548 Eigenvalues --- 0.10288 0.11454 0.11947 0.12736 0.18344 Eigenvalues --- 0.18585 0.19737 0.21058 0.22347 0.29299 Eigenvalues --- 0.32712 0.40338 0.53306 0.68055 0.68919 Eigenvalues --- 0.74644 0.79343 0.82344 0.91554 1.00137 Eigenvalues --- 1.09515 1.11216 1.27929 1.28172 Eigenvalue 1 out of range, new value = 0.000040 Eigenvector: 1 X1 -0.00003 Y1 -0.00007 Z1 -0.04480 X2 -0.00002 Y2 -0.00012 Z2 -0.07766 X3 0.00003 Y3 -0.00009 Z3 -0.06735 X4 -0.00002 Y4 -0.00002 Z4 -0.01751 X5 -0.00005 Y5 0.00007 Z5 0.05780 X6 -0.00007 Y6 0.00000 Z6 0.08057 X7 -0.00013 Y7 -0.00007 Z7 0.02316 X8 0.00005 Y8 -0.00010 Z8 -0.11616 X9 0.00005 Y9 0.00002 Z9 -0.02921 X10 -0.00005 Y10 0.00010 Z10 0.10719 X11 -0.00008 Y11 0.00004 Z11 0.14727 X12 0.00001 Y12 0.00005 Z12 -0.01006 X13 -0.00302 Y13 -0.00198 Z13 0.52564 X14 -0.40764 Y14 -0.25480 Z14 -0.30854 X15 0.41138 Y15 0.25715 Z15 -0.30193 Angle between quadratic step and forces= 89.07 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000005 0.000048 0.588755 0.000219 -0.588757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.15963 0.00004 0.00000 -0.00001 -0.00001 2.15962 Y1 0.80125 -0.00001 0.00000 -0.00004 -0.00005 0.80120 Z1 0.00027 0.00000 0.00000 -0.00116 -0.00160 -0.00134 X2 4.21551 -0.00002 0.00000 -0.00007 -0.00007 4.21544 Y2 0.79264 0.00002 0.00000 0.00014 0.00013 0.79277 Z2 0.00048 0.00000 0.00000 -0.00200 -0.00282 -0.00234 X3 0.86337 -0.00002 0.00000 0.00000 0.00000 0.86337 Y3 3.10082 -0.00001 0.00000 -0.00004 -0.00005 3.10077 Z3 0.00002 0.00000 0.00000 -0.00174 -0.00223 -0.00221 X4 -1.77169 -0.00001 0.00000 0.00000 0.00000 -1.77169 Y4 3.13412 0.00000 0.00000 0.00002 0.00002 3.13414 Z4 -0.00007 0.00000 0.00000 -0.00046 -0.00047 -0.00055 X5 -3.09831 0.00003 0.00000 0.00005 0.00005 -3.09826 Y5 0.85116 0.00002 0.00000 0.00007 0.00007 0.85123 Z5 0.00013 0.00000 0.00000 0.00149 0.00200 0.00213 X6 -1.79449 0.00002 0.00000 -0.00004 -0.00005 -1.79454 Y6 -1.43803 -0.00004 0.00000 -0.00002 -0.00002 -1.43805 Z6 0.00037 0.00000 0.00000 0.00209 0.00264 0.00301 X7 0.85568 -0.00007 0.00000 -0.00014 -0.00014 0.85554 Y7 -1.50016 0.00004 0.00000 0.00000 -0.00001 -1.50016 Z7 0.00031 0.00000 0.00000 0.00060 0.00068 0.00099 X8 1.91712 0.00001 0.00000 0.00013 0.00014 1.91725 Y8 4.86428 0.00000 0.00000 -0.00009 -0.00010 4.86418 Z8 0.00007 0.00000 0.00000 -0.00299 -0.00389 -0.00382 X9 -2.78571 0.00000 0.00000 -0.00009 -0.00008 -2.78579 Y9 4.92006 -0.00001 0.00000 -0.00006 -0.00006 4.92000 Z9 -0.00014 0.00000 0.00000 -0.00076 -0.00080 -0.00095 X10 -5.15270 -0.00001 0.00000 0.00002 0.00002 -5.15268 Y10 0.85500 -0.00001 0.00000 0.00002 0.00003 0.85503 Z10 0.00027 0.00000 0.00000 0.00277 0.00365 0.00392 X11 -2.84432 0.00000 0.00000 -0.00026 -0.00027 -2.84459 Y11 -3.20652 0.00002 0.00000 0.00016 0.00016 -3.20636 Z11 0.00070 0.00000 0.00000 0.00382 0.00477 0.00547 X12 2.25264 0.00003 0.00000 0.00007 0.00006 2.25270 Y12 -3.99211 -0.00002 0.00000 -0.00004 -0.00005 -3.99215 Z12 -0.00068 0.00000 0.00000 -0.00026 -0.00014 -0.00081 X13 4.30161 -0.00001 0.00000 -0.00005 -0.00006 4.30155 Y13 -3.70917 0.00000 0.00000 0.00000 -0.00001 -3.70918 Z13 0.01211 0.00000 0.00000 0.01359 0.01330 0.02541 X14 1.76403 0.00001 0.00000 -0.01036 -0.01007 1.75396 Y14 -5.13553 0.00000 0.00000 -0.00665 -0.00645 -5.14199 Z14 1.65853 0.00000 0.00000 -0.00796 -0.00761 1.65092 X15 1.78351 0.00001 0.00000 0.01081 0.01049 1.79400 Y15 -5.12312 0.00000 0.00000 0.00660 0.00639 -5.11673 Z15 -1.67407 0.00000 0.00000 -0.00783 -0.00749 -1.68156 Item Value Threshold Converged? 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 49 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:43:32 2010.