Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Naphthalene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36367 -1.83954 0.00016 C 1.74023 -1.84271 0.00025 C 2.4574 -0.62062 0.00022 C 1.78332 0.5796 0.00009 C -0.36367 1.83954 -0.00016 C -1.74023 1.84271 -0.00026 C -2.4574 0.62062 -0.00022 C -1.78332 -0.5796 -0.00008 C 0.36277 0.61817 -0.00002 C -0.36277 -0.61817 0.00002 H -0.18997 -2.7757 0.00019 H 2.28368 -2.78369 0.00036 H 3.54392 -0.63617 0.0003 H 2.33061 1.51949 0.00006 H 0.18997 2.7757 -0.00019 H -2.28367 2.78369 -0.00036 H -3.54392 0.63617 -0.0003 H -2.33061 -1.51949 -0.00005 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 0.363670 -1.839539 0.000159 2 6 0 1.740226 -1.842710 0.000249 3 6 0 2.457397 -0.620620 0.000221 4 6 0 1.783316 0.579603 0.000085 5 6 0 -0.363670 1.839539 -0.000159 6 6 0 -1.740226 1.842710 -0.000257 7 6 0 -2.457396 0.620620 -0.000223 8 6 0 -1.783318 -0.579603 -0.000079 9 6 0 0.362769 0.618174 -0.000020 10 6 0 -0.362768 -0.618174 0.000023 11 1 0 -0.189973 -2.775697 0.000190 12 1 0 2.283675 -2.783688 0.000357 13 1 0 3.543921 -0.636171 0.000301 14 1 0 2.330609 1.519488 0.000057 15 1 0 0.189973 2.775697 -0.000187 16 1 0 -2.283675 2.783688 -0.000365 17 1 0 -3.543920 0.636172 -0.000304 18 1 0 -2.330610 -1.519487 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376560 0.000000 3 C 2.422696 1.416982 0.000000 4 C 2.804932 2.422696 1.376561 0.000000 5 C 3.750284 4.240913 3.743100 2.489375 0.000000 6 C 4.240912 5.069110 4.867035 3.743099 1.376560 7 C 3.743099 4.867035 5.069109 4.240911 2.422695 8 C 2.489376 3.743101 4.240913 3.750285 2.804932 9 C 2.457712 2.820167 2.433532 1.421071 1.421072 10 C 1.421072 2.433532 2.820166 2.457712 2.457713 11 H 1.087618 2.143860 3.413638 3.892545 4.618503 12 H 2.139589 1.086635 2.170033 3.400307 5.327538 13 H 3.400307 2.170034 1.086635 2.139587 4.625841 14 H 3.892545 3.413638 2.143860 1.087618 2.713221 15 H 4.618503 4.871650 4.083648 2.713222 1.087618 16 H 5.327537 6.131504 5.836700 4.625841 2.139588 17 H 4.625841 5.836700 6.131503 5.327537 3.400306 18 H 2.713222 4.083648 4.871650 4.618503 3.892545 6 7 8 9 10 6 C 0.000000 7 C 1.416982 0.000000 8 C 2.422697 1.376559 0.000000 9 C 2.433532 2.820166 2.457713 0.000000 10 C 2.820167 2.433531 1.421073 1.433513 0.000000 11 H 4.871649 4.083647 2.713222 3.438587 2.164432 12 H 6.131504 5.836700 4.625843 3.906731 3.419520 13 H 5.836699 6.131503 5.327538 3.419519 3.906730 14 H 4.083646 4.871648 4.618503 2.164431 3.438587 15 H 2.143859 3.413637 3.892546 2.164432 3.438587 16 H 1.086635 2.170033 3.400306 3.419520 3.906730 17 H 2.170034 1.086636 2.139587 3.906730 3.419519 18 H 3.413639 2.143859 1.087618 3.438587 2.164432 11 12 13 14 15 11 H 0.000000 12 H 2.473662 0.000000 13 H 4.303432 2.489989 0.000000 14 H 4.980155 4.303432 2.473660 0.000000 15 H 5.564381 5.940569 4.784330 2.482012 0.000000 16 H 5.940567 7.201136 6.756945 4.784330 2.473660 17 H 4.784330 6.756946 7.201135 5.940567 4.303432 18 H 2.482013 4.784332 5.940569 5.564381 4.980155 16 17 18 16 H 0.000000 17 H 2.489988 0.000000 18 H 4.303431 2.473659 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244688 1.402466 -0.000159 2 6 0 2.433518 0.708491 -0.000249 3 6 0 2.433518 -0.708491 -0.000221 4 6 0 1.244687 -1.402466 -0.000085 5 6 0 -1.244688 -1.402466 0.000159 6 6 0 -2.433518 -0.708491 0.000257 7 6 0 -2.433517 0.708491 0.000223 8 6 0 -1.244688 1.402467 0.000079 9 6 0 0.000000 -0.716756 0.000020 10 6 0 0.000000 0.716756 -0.000023 11 1 0 1.241006 2.490077 -0.000190 12 1 0 3.378474 1.244993 -0.000357 13 1 0 3.378472 -1.244996 -0.000301 14 1 0 1.241005 -2.490078 -0.000057 15 1 0 -1.241007 -2.490078 0.000187 16 1 0 -3.378473 -1.244993 0.000365 17 1 0 -3.378472 1.244995 0.000304 18 1 0 -1.241006 2.490078 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1180813 1.2301042 0.8821070 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.352118817605 2.650276280361 -0.000300636330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.352118817605 2.650276280361 -0.000300636330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.352118817605 2.650276280361 -0.000300636330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.352118817605 2.650276280361 -0.000300636330 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.598682585475 1.338853920501 -0.000470689969 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 C2 Shell 6 SP 3 bf 17 - 20 4.598682585475 1.338853920501 -0.000470689969 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 C2 Shell 7 SP 1 bf 21 - 24 4.598682585475 1.338853920501 -0.000470689969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.598682585475 1.338853920501 -0.000470689969 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.598682141888 -1.338853831596 -0.000418004764 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 10 SP 3 bf 32 - 35 4.598682141888 -1.338853831596 -0.000418004764 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 11 SP 1 bf 36 - 39 4.598682141888 -1.338853831596 -0.000418004764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.598682141888 -1.338853831596 -0.000418004764 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.352117768082 -2.650276551125 -0.000161438536 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 14 SP 3 bf 47 - 50 2.352117768082 -2.650276551125 -0.000161438536 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 15 SP 1 bf 51 - 54 2.352117768082 -2.650276551125 -0.000161438536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.352117768082 -2.650276551125 -0.000161438536 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.352119593818 -2.650276374136 0.000299666357 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 18 SP 3 bf 62 - 65 -2.352119593818 -2.650276374136 0.000299666357 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 19 SP 1 bf 66 - 69 -2.352119593818 -2.650276374136 0.000299666357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.352119593818 -2.650276374136 0.000299666357 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.598681741919 -1.338854703619 0.000485303244 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 22 SP 3 bf 77 - 80 -4.598681741919 -1.338854703619 0.000485303244 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 23 SP 1 bf 81 - 84 -4.598681741919 -1.338854703619 0.000485303244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.598681741919 -1.338854703619 0.000485303244 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -4.598680476970 1.338854003056 0.000420667411 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 26 SP 3 bf 92 - 95 -4.598680476970 1.338854003056 0.000420667411 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 27 SP 1 bf 96 - 99 -4.598680476970 1.338854003056 0.000420667411 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -4.598680476970 1.338854003056 0.000420667411 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -2.352119667830 2.650277769695 0.000149331462 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 C8 Shell 30 SP 3 bf 107 - 110 -2.352119667830 2.650277769695 0.000149331462 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 C8 Shell 31 SP 1 bf 111 - 114 -2.352119667830 2.650277769695 0.000149331462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -2.352119667830 2.650277769695 0.000149331462 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 0.000000000000 -1.354473433870 0.000037843478 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 C9 Shell 34 SP 3 bf 122 - 125 0.000000000000 -1.354473433870 0.000037843478 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 C9 Shell 35 SP 1 bf 126 - 129 0.000000000000 -1.354473433870 0.000037843478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 0.000000000000 -1.354473433870 0.000037843478 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 0.000000000000 1.354473198724 -0.000042547928 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 C10 Shell 38 SP 3 bf 137 - 140 0.000000000000 1.354473198724 -0.000042547928 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 C10 Shell 39 SP 1 bf 141 - 144 0.000000000000 1.354473198724 -0.000042547928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 0.000000000000 1.354473198724 -0.000042547928 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 41 S 3 bf 151 - 151 2.345162252585 4.705564290769 -0.000359222565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 42 S 1 bf 152 - 152 2.345162252585 4.705564290769 -0.000359222565 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 S 3 bf 153 - 153 6.384390122867 2.352696043726 -0.000673941731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 44 S 1 bf 154 - 154 6.384390122867 2.352696043726 -0.000673941731 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 155 - 155 6.384386478140 -2.352701353625 -0.000568764639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 156 - 156 6.384386478140 -2.352701353625 -0.000568764639 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 157 - 157 2.345160114257 -4.705564726070 -0.000108104418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 158 - 158 2.345160114257 -4.705564726070 -0.000108104418 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 159 - 159 -2.345163426828 -4.705564673341 0.000353423585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 160 - 160 -2.345163426828 -4.705564673341 0.000353423585 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -6.384388514936 -2.352695969412 0.000689570885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 -6.384388514936 -2.352695969412 0.000689570885 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -6.384387072577 2.352699455391 0.000574572754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -6.384387072577 2.352699455391 0.000574572754 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -2.345162413069 4.705565264616 0.000095499589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -2.345162413069 4.705565264616 0.000095499589 0.1612777588D+00 0.1000000000D+01 There are 166 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -385.892729074 A.U. after 13 cycles Convg = 0.8386D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11914565D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 38 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19547 -10.19505 -10.18958 -10.18958 -10.18921 Alpha occ. eigenvalues -- -10.18920 -10.18861 -10.18860 -10.18852 -10.18851 Alpha occ. eigenvalues -- -0.86860 -0.81613 -0.76909 -0.73651 -0.71500 Alpha occ. eigenvalues -- -0.62196 -0.60731 -0.59232 -0.51083 -0.50815 Alpha occ. eigenvalues -- -0.48967 -0.44600 -0.43621 -0.41479 -0.41187 Alpha occ. eigenvalues -- -0.39826 -0.38545 -0.36660 -0.33560 -0.32796 Alpha occ. eigenvalues -- -0.32306 -0.28118 -0.24023 -0.21269 Alpha virt. eigenvalues -- -0.03522 -0.00538 0.03590 0.09507 0.10301 Alpha virt. eigenvalues -- 0.11306 0.12174 0.16601 0.16786 0.17457 Alpha virt. eigenvalues -- 0.18286 0.20405 0.20605 0.24694 0.28434 Alpha virt. eigenvalues -- 0.30829 0.31159 0.32591 0.32915 0.36147 Alpha virt. eigenvalues -- 0.47202 0.49458 0.51385 0.52211 0.52747 Alpha virt. eigenvalues -- 0.52782 0.54828 0.56309 0.57087 0.58433 Alpha virt. eigenvalues -- 0.59189 0.60908 0.61170 0.61349 0.61621 Alpha virt. eigenvalues -- 0.61812 0.62683 0.62910 0.63832 0.67393 Alpha virt. eigenvalues -- 0.69097 0.69296 0.75736 0.82641 0.82787 Alpha virt. eigenvalues -- 0.83558 0.83752 0.83795 0.85413 0.85690 Alpha virt. eigenvalues -- 0.89980 0.90147 0.92596 0.94396 0.94542 Alpha virt. eigenvalues -- 0.98622 1.00115 1.05260 1.05802 1.06853 Alpha virt. eigenvalues -- 1.08738 1.15292 1.19496 1.19864 1.24382 Alpha virt. eigenvalues -- 1.25679 1.27684 1.31535 1.39163 1.41397 Alpha virt. eigenvalues -- 1.44457 1.45743 1.46016 1.48981 1.49045 Alpha virt. eigenvalues -- 1.49484 1.50047 1.50978 1.53139 1.72519 Alpha virt. eigenvalues -- 1.77115 1.77764 1.85751 1.89438 1.89883 Alpha virt. eigenvalues -- 1.90998 1.93037 1.94790 1.94909 1.95416 Alpha virt. eigenvalues -- 1.99529 2.03076 2.04897 2.12406 2.14698 Alpha virt. eigenvalues -- 2.16107 2.19882 2.20271 2.20743 2.27995 Alpha virt. eigenvalues -- 2.28130 2.30177 2.32961 2.33723 2.37853 Alpha virt. eigenvalues -- 2.41926 2.60938 2.61468 2.61740 2.61876 Alpha virt. eigenvalues -- 2.64140 2.67343 2.72026 2.75212 2.78190 Alpha virt. eigenvalues -- 2.83332 2.85690 2.87687 2.94041 3.09747 Alpha virt. eigenvalues -- 3.35230 3.47483 4.08130 4.09385 4.11869 Alpha virt. eigenvalues -- 4.12128 4.15074 4.26180 4.34992 4.40004 Alpha virt. eigenvalues -- 4.51638 4.80061 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19547 -10.19505 -10.18958 -10.18958 -10.18921 1 1 C 1S 0.02359 -0.02520 0.17522 0.16584 -0.27620 2 2S 0.00086 -0.00090 0.00853 0.00796 -0.01352 3 2PX 0.00020 -0.00021 -0.00016 -0.00016 0.00017 4 2PY 0.00016 -0.00015 0.00010 0.00007 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00271 -0.00509 -0.00078 -0.00001 -0.00153 7 3PX -0.00125 0.00026 0.00113 0.00036 -0.00065 8 3PY -0.00063 0.00291 -0.00025 -0.00037 0.00211 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00049 0.00062 -0.00179 -0.00165 0.00274 11 4YY -0.00039 0.00049 -0.00174 -0.00164 0.00270 12 4ZZ -0.00034 0.00039 -0.00176 -0.00170 0.00275 13 4XY -0.00008 0.00011 -0.00001 0.00001 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00087 -0.00165 0.47397 0.45785 -0.41521 17 2S -0.00005 -0.00023 0.02340 0.02257 -0.02094 18 2PX 0.00004 0.00000 -0.00001 0.00000 0.00000 19 2PY 0.00000 0.00002 0.00008 0.00007 0.00025 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00005 0.00378 -0.00446 -0.00395 0.00977 22 3PX -0.00001 -0.00195 0.00036 0.00025 -0.00214 23 3PY 0.00012 -0.00096 -0.00046 -0.00028 -0.00218 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00005 -0.00456 -0.00440 0.00387 26 4YY 0.00001 -0.00001 -0.00466 -0.00450 0.00375 27 4ZZ -0.00004 -0.00005 -0.00466 -0.00452 0.00393 28 4XY -0.00001 0.00001 0.00001 0.00001 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00087 0.00165 0.47393 0.45781 0.41525 32 2S -0.00005 0.00023 0.02339 0.02257 0.02094 33 2PX 0.00004 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00002 -0.00008 -0.00007 0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00005 -0.00378 -0.00446 -0.00395 -0.00977 37 3PX -0.00001 0.00195 0.00036 0.00025 0.00214 38 3PY -0.00012 -0.00096 0.00046 0.00028 -0.00218 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 0.00005 -0.00456 -0.00440 -0.00388 41 4YY 0.00001 0.00001 -0.00466 -0.00450 -0.00375 42 4ZZ -0.00004 0.00005 -0.00466 -0.00452 -0.00393 43 4XY 0.00001 0.00001 -0.00001 -0.00001 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02358 0.02520 0.17519 0.16582 0.27621 47 2S 0.00086 0.00090 0.00853 0.00796 0.01352 48 2PX 0.00020 0.00021 -0.00016 -0.00016 -0.00017 49 2PY -0.00016 -0.00015 -0.00010 -0.00007 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00271 0.00509 -0.00078 -0.00001 0.00153 52 3PX -0.00125 -0.00026 0.00113 0.00036 0.00065 53 3PY 0.00063 0.00291 0.00025 0.00037 0.00211 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00049 -0.00062 -0.00179 -0.00165 -0.00274 56 4YY -0.00039 -0.00049 -0.00174 -0.00164 -0.00270 57 4ZZ -0.00034 -0.00039 -0.00176 -0.00170 -0.00275 58 4XY 0.00008 0.00011 0.00001 -0.00001 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.02358 0.02520 -0.16899 0.17217 -0.27369 62 2S 0.00086 0.00090 -0.00823 0.00827 -0.01339 63 2PX -0.00020 -0.00021 -0.00016 0.00016 -0.00016 64 2PY -0.00016 -0.00015 0.00009 -0.00007 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00271 0.00509 0.00078 -0.00004 -0.00154 67 3PX 0.00125 0.00026 0.00112 -0.00040 0.00065 68 3PY 0.00063 0.00291 -0.00024 0.00038 -0.00211 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00049 -0.00062 0.00173 -0.00171 0.00272 71 4YY -0.00039 -0.00049 0.00168 -0.00170 0.00268 72 4ZZ -0.00034 -0.00039 0.00170 -0.00177 0.00272 73 4XY -0.00008 -0.00011 0.00001 0.00001 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00087 0.00165 -0.45675 0.47495 -0.41129 77 2S -0.00005 0.00023 -0.02255 0.02342 -0.02074 78 2PX -0.00004 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 0.00002 0.00007 -0.00007 -0.00025 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00005 -0.00378 0.00431 -0.00411 0.00970 82 3PX 0.00001 -0.00195 0.00035 -0.00026 0.00214 83 3PY -0.00012 -0.00096 -0.00044 0.00030 0.00216 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00004 0.00005 0.00440 -0.00457 0.00384 86 4YY 0.00001 0.00001 0.00449 -0.00467 0.00372 87 4ZZ -0.00004 0.00005 0.00449 -0.00469 0.00389 88 4XY -0.00001 -0.00001 -0.00001 0.00001 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00087 -0.00165 -0.45678 0.47498 0.41127 92 2S -0.00005 -0.00023 -0.02255 0.02342 0.02074 93 2PX -0.00004 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00002 -0.00007 0.00007 -0.00025 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00005 0.00378 0.00431 -0.00411 -0.00970 97 3PX 0.00001 0.00195 0.00035 -0.00026 -0.00214 98 3PY 0.00012 -0.00096 0.00044 -0.00029 0.00216 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00004 -0.00005 0.00440 -0.00457 -0.00384 101 4YY 0.00001 -0.00001 0.00449 -0.00467 -0.00372 102 4ZZ -0.00004 -0.00005 0.00449 -0.00469 -0.00389 103 4XY 0.00001 -0.00001 0.00001 -0.00001 0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.02359 -0.02520 -0.16899 0.17218 0.27366 107 2S 0.00086 -0.00090 -0.00823 0.00827 0.01339 108 2PX -0.00020 0.00021 -0.00016 0.00016 0.00016 109 2PY 0.00016 -0.00015 -0.00009 0.00007 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00271 -0.00509 0.00078 -0.00003 0.00154 112 3PX 0.00125 -0.00026 0.00112 -0.00040 -0.00065 113 3PY -0.00063 0.00291 0.00024 -0.00038 -0.00211 114 3PZ 0.00000 0.00000 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0.00000 -0.00019 -0.00025 -0.00046 0.00000 166 2S 0.00023 -0.00359 -0.00216 -0.00787 0.00000 141 142 143 144 145 141 3S 0.29022 142 3PX 0.00000 0.06098 143 3PY 0.00000 0.00000 0.03155 144 3PZ 0.00000 0.00000 0.00000 0.12479 145 4XX -0.00119 0.00000 0.00000 0.00000 0.00136 146 4YY -0.00233 0.00000 0.00000 0.00000 -0.00025 147 4ZZ -0.00693 0.00000 0.00000 0.00000 0.00006 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 H 1S -0.00404 -0.00095 -0.00046 0.00000 -0.00002 152 2S -0.01371 -0.00395 -0.00479 0.00000 -0.00056 153 12 H 1S 0.00011 0.00007 0.00004 0.00000 0.00000 154 2S 0.00155 0.00017 0.00036 0.00000 -0.00002 155 13 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 156 2S 0.00020 0.00071 0.00002 0.00000 0.00000 157 14 H 1S 0.00010 -0.00008 0.00024 0.00000 0.00000 158 2S 0.00159 -0.00058 0.00282 0.00000 -0.00001 159 15 H 1S 0.00010 -0.00008 0.00024 0.00000 0.00000 160 2S 0.00159 -0.00058 0.00282 0.00000 -0.00001 161 16 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 162 2S 0.00020 0.00071 0.00002 0.00000 0.00000 163 17 H 1S 0.00011 0.00007 0.00004 0.00000 0.00000 164 2S 0.00155 0.00017 0.00036 0.00000 -0.00002 165 18 H 1S -0.00404 -0.00095 -0.00046 0.00000 -0.00002 166 2S -0.01371 -0.00395 -0.00479 0.00000 -0.00056 146 147 148 149 150 146 4YY 0.00136 147 4ZZ 0.00008 0.00087 148 4XY 0.00000 0.00000 0.00124 149 4XZ 0.00000 0.00000 0.00000 0.00079 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 151 11 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 152 2S 0.00090 0.00008 0.00015 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 165 18 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 166 2S 0.00090 0.00008 0.00015 0.00000 0.00000 151 152 153 154 155 151 11 H 1S 0.21738 152 2S 0.11312 0.15886 153 12 H 1S -0.00001 -0.00083 0.21731 154 2S -0.00087 -0.00375 0.11246 0.15256 155 13 H 1S 0.00000 0.00000 -0.00001 -0.00076 0.21731 156 2S 0.00000 -0.00018 -0.00076 -0.00334 0.11246 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2S 0.00000 0.00002 0.00000 -0.00018 -0.00083 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 165 18 H 1S 0.00000 0.00057 0.00000 0.00000 0.00000 166 2S 0.00057 0.00536 0.00000 -0.00001 0.00000 156 157 158 159 160 156 2S 0.15256 157 14 H 1S -0.00087 0.21738 158 2S -0.00375 0.11312 0.15886 159 15 H 1S 0.00000 0.00000 0.00057 0.21738 160 2S -0.00001 0.00057 0.00536 0.11312 0.15886 161 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00083 162 2S 0.00000 0.00000 -0.00001 -0.00087 -0.00375 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00018 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00002 161 162 163 164 165 161 16 H 1S 0.21731 162 2S 0.11246 0.15256 163 17 H 1S -0.00001 -0.00076 0.21731 164 2S -0.00076 -0.00334 0.11246 0.15256 165 18 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.21738 166 2S 0.00000 -0.00018 -0.00083 -0.00375 0.11312 166 166 2S 0.15886 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70975 3 2PX 0.76356 4 2PY 0.74733 5 2PZ 0.56710 6 3S 0.52456 7 3PX 0.20896 8 3PY 0.23317 9 3PZ 0.43427 10 4XX 0.00142 11 4YY 0.01446 12 4ZZ -0.02450 13 4XY 0.01052 14 4XZ 0.00640 15 4YZ 0.00186 16 2 C 1S 1.99190 17 2S 0.70999 18 2PX 0.75921 19 2PY 0.75294 20 2PZ 0.56404 21 3S 0.52241 22 3PX 0.21812 23 3PY 0.17651 24 3PZ 0.43019 25 4XX 0.01006 26 4YY 0.00246 27 4ZZ -0.02448 28 4XY 0.01338 29 4XZ 0.00317 30 4YZ 0.00512 31 3 C 1S 1.99190 32 2S 0.70999 33 2PX 0.75921 34 2PY 0.75294 35 2PZ 0.56404 36 3S 0.52241 37 3PX 0.21812 38 3PY 0.17651 39 3PZ 0.43019 40 4XX 0.01006 41 4YY 0.00246 42 4ZZ -0.02448 43 4XY 0.01338 44 4XZ 0.00317 45 4YZ 0.00512 46 4 C 1S 1.99190 47 2S 0.70975 48 2PX 0.76356 49 2PY 0.74733 50 2PZ 0.56710 51 3S 0.52456 52 3PX 0.20896 53 3PY 0.23317 54 3PZ 0.43427 55 4XX 0.00142 56 4YY 0.01446 57 4ZZ -0.02450 58 4XY 0.01052 59 4XZ 0.00640 60 4YZ 0.00186 61 5 C 1S 1.99190 62 2S 0.70975 63 2PX 0.76356 64 2PY 0.74733 65 2PZ 0.56710 66 3S 0.52456 67 3PX 0.20896 68 3PY 0.23317 69 3PZ 0.43427 70 4XX 0.00142 71 4YY 0.01446 72 4ZZ -0.02450 73 4XY 0.01052 74 4XZ 0.00640 75 4YZ 0.00186 76 6 C 1S 1.99190 77 2S 0.70999 78 2PX 0.75921 79 2PY 0.75294 80 2PZ 0.56404 81 3S 0.52241 82 3PX 0.21812 83 3PY 0.17651 84 3PZ 0.43018 85 4XX 0.01006 86 4YY 0.00246 87 4ZZ -0.02448 88 4XY 0.01338 89 4XZ 0.00317 90 4YZ 0.00512 91 7 C 1S 1.99190 92 2S 0.70999 93 2PX 0.75921 94 2PY 0.75294 95 2PZ 0.56404 96 3S 0.52241 97 3PX 0.21812 98 3PY 0.17651 99 3PZ 0.43018 100 4XX 0.01006 101 4YY 0.00246 102 4ZZ -0.02448 103 4XY 0.01338 104 4XZ 0.00317 105 4YZ 0.00512 106 8 C 1S 1.99190 107 2S 0.70975 108 2PX 0.76356 109 2PY 0.74733 110 2PZ 0.56710 111 3S 0.52456 112 3PX 0.20896 113 3PY 0.23317 114 3PZ 0.43427 115 4XX 0.00142 116 4YY 0.01446 117 4ZZ -0.02450 118 4XY 0.01052 119 4XZ 0.00640 120 4YZ 0.00186 121 9 C 1S 1.99194 122 2S 0.71415 123 2PX 0.76622 124 2PY 0.75440 125 2PZ 0.57046 126 3S 0.46474 127 3PX 0.09420 128 3PY 0.10853 129 3PZ 0.39359 130 4XX 0.00407 131 4YY 0.00237 132 4ZZ -0.02363 133 4XY 0.01290 134 4XZ 0.00648 135 4YZ 0.00518 136 10 C 1S 1.99194 137 2S 0.71415 138 2PX 0.76622 139 2PY 0.75440 140 2PZ 0.57046 141 3S 0.46474 142 3PX 0.09420 143 3PY 0.10853 144 3PZ 0.39359 145 4XX 0.00407 146 4YY 0.00237 147 4ZZ -0.02363 148 4XY 0.01290 149 4XZ 0.00648 150 4YZ 0.00518 151 11 H 1S 0.53318 152 2S 0.33775 153 12 H 1S 0.53343 154 2S 0.33705 155 13 H 1S 0.53343 156 2S 0.33705 157 14 H 1S 0.53318 158 2S 0.33775 159 15 H 1S 0.53318 160 2S 0.33775 161 16 H 1S 0.53343 162 2S 0.33705 163 17 H 1S 0.53343 164 2S 0.33705 165 18 H 1S 0.53318 166 2S 0.33775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100433 0.520451 -0.020749 -0.068744 0.014553 -0.000550 2 C 0.520451 4.900079 0.496306 -0.020749 -0.000550 0.000054 3 C -0.020749 0.496306 4.900080 0.520451 0.008137 -0.000355 4 C -0.068744 -0.020749 0.520451 5.100433 -0.089580 0.008137 5 C 0.014553 -0.000550 0.008137 -0.089580 5.100433 0.520452 6 C -0.000550 0.000054 -0.000355 0.008137 0.520452 4.900079 7 C 0.008137 -0.000355 0.000055 -0.000550 -0.020749 0.496305 8 C -0.089580 0.008137 -0.000550 0.014553 -0.068743 -0.020749 9 C -0.031496 -0.038498 -0.004379 0.445961 0.445960 -0.004379 10 C 0.445961 -0.004379 -0.038498 -0.031496 -0.031496 -0.038498 11 H 0.353653 -0.045712 0.004529 0.000515 -0.000181 0.000012 12 H -0.037198 0.356960 -0.041454 0.004290 0.000010 0.000000 13 H 0.004290 -0.041454 0.356960 -0.037198 -0.000190 0.000003 14 H 0.000515 0.004529 -0.045712 0.353653 -0.008543 0.000187 15 H -0.000181 0.000012 0.000187 -0.008543 0.353653 -0.045712 16 H 0.000010 0.000000 0.000003 -0.000190 -0.037198 0.356960 17 H -0.000190 0.000003 0.000000 0.000010 0.004290 -0.041454 18 H -0.008543 0.000187 0.000012 -0.000181 0.000515 0.004529 7 8 9 10 11 12 1 C 0.008137 -0.089580 -0.031496 0.445961 0.353653 -0.037198 2 C -0.000355 0.008137 -0.038498 -0.004379 -0.045712 0.356960 3 C 0.000055 -0.000550 -0.004379 -0.038498 0.004529 -0.041454 4 C -0.000550 0.014553 0.445961 -0.031496 0.000515 0.004290 5 C -0.020749 -0.068743 0.445960 -0.031496 -0.000181 0.000010 6 C 0.496305 -0.020749 -0.004379 -0.038498 0.000012 0.000000 7 C 4.900080 0.520452 -0.038498 -0.004379 0.000187 0.000003 8 C 0.520452 5.100432 -0.031496 0.445961 -0.008543 -0.000190 9 C -0.038498 -0.031496 4.696133 0.492338 0.004667 0.000977 10 C -0.004379 0.445961 0.492338 4.696134 -0.041517 0.002842 11 H 0.000187 -0.008543 0.004667 -0.041517 0.602470 -0.005474 12 H 0.000003 -0.000190 0.000977 0.002842 -0.005474 0.594788 13 H 0.000000 0.000010 0.002842 0.000977 -0.000187 -0.004879 14 H 0.000012 -0.000181 -0.041517 0.004667 0.000020 -0.000187 15 H 0.004529 0.000515 -0.041517 0.004667 0.000003 0.000000 16 H -0.041454 0.004290 0.002842 0.000977 0.000000 0.000000 17 H 0.356960 -0.037198 0.000977 0.002842 -0.000011 0.000000 18 H -0.045712 0.353653 0.004667 -0.041517 0.006506 -0.000011 13 14 15 16 17 18 1 C 0.004290 0.000515 -0.000181 0.000010 -0.000190 -0.008543 2 C -0.041454 0.004529 0.000012 0.000000 0.000003 0.000187 3 C 0.356960 -0.045712 0.000187 0.000003 0.000000 0.000012 4 C -0.037198 0.353653 -0.008543 -0.000190 0.000010 -0.000181 5 C -0.000190 -0.008543 0.353653 -0.037198 0.004290 0.000515 6 C 0.000003 0.000187 -0.045712 0.356960 -0.041454 0.004529 7 C 0.000000 0.000012 0.004529 -0.041454 0.356960 -0.045712 8 C 0.000010 -0.000181 0.000515 0.004290 -0.037198 0.353653 9 C 0.002842 -0.041517 -0.041517 0.002842 0.000977 0.004667 10 C 0.000977 0.004667 0.004667 0.000977 0.002842 -0.041517 11 H -0.000187 0.000020 0.000003 0.000000 -0.000011 0.006506 12 H -0.004879 -0.000187 0.000000 0.000000 0.000000 -0.000011 13 H 0.594788 -0.005474 -0.000011 0.000000 0.000000 0.000000 14 H -0.005474 0.602470 0.006506 -0.000011 0.000000 0.000003 15 H -0.000011 0.006506 0.602470 -0.005474 -0.000187 0.000020 16 H 0.000000 -0.000011 -0.005474 0.594788 -0.004879 -0.000187 17 H 0.000000 0.000000 -0.000187 -0.004879 0.594788 -0.005474 18 H 0.000000 0.000003 0.000020 -0.000187 -0.005474 0.602470 Mulliken atomic charges: 1 1 C -0.190772 2 C -0.135021 3 C -0.135021 4 C -0.190771 5 C -0.190771 6 C -0.135021 7 C -0.135021 8 C -0.190770 9 C 0.134415 10 C 0.134414 11 H 0.129062 12 H 0.129522 13 H 0.129522 14 H 0.129062 15 H 0.129062 16 H 0.129522 17 H 0.129522 18 H 0.129063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061709 2 C -0.005499 3 C -0.005499 4 C -0.061709 5 C -0.061709 6 C -0.005498 7 C -0.005499 8 C -0.061708 9 C 0.134415 10 C 0.134414 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.007971 2 C -0.017979 3 C -0.017979 4 C -0.007970 5 C -0.007970 6 C -0.017980 7 C -0.017979 8 C -0.007971 9 C -0.004743 10 C -0.004743 11 H 0.015273 12 H 0.013047 13 H 0.013047 14 H 0.015274 15 H 0.015273 16 H 0.013048 17 H 0.013047 18 H 0.015274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007303 2 C -0.004931 3 C -0.004932 4 C 0.007303 5 C 0.007304 6 C -0.004932 7 C -0.004932 8 C 0.007303 9 C -0.004743 10 C -0.004743 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6696 YY= -51.0457 ZZ= -62.1897 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9654 YY= 3.5893 ZZ= -7.5547 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.1449 YYYY= -479.9645 ZZZZ= -64.5516 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3310 XXZZ= -230.4972 YYZZ= -106.8947 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655838D+02 E-N=-1.807584878538D+03 KE= 3.821008745961D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19547 15.87569 2 (A)--O -10.19505 15.88493 3 (A)--O -10.18958 15.87256 4 (A)--O -10.18958 15.87243 5 (A)--O -10.18921 15.87809 6 (A)--O -10.18920 15.87826 7 (A)--O -10.18861 15.88276 8 (A)--O -10.18860 15.88328 9 (A)--O -10.18852 15.88819 10 (A)--O -10.18851 15.88904 11 (A)--O -0.86860 1.47557 12 (A)--O -0.81613 1.51290 13 (A)--O -0.76909 1.58591 14 (A)--O -0.73651 1.63442 15 (A)--O -0.71500 1.63276 16 (A)--O -0.62196 1.50618 17 (A)--O -0.60731 1.52461 18 (A)--O -0.59232 1.31316 19 (A)--O -0.51083 1.04104 20 (A)--O -0.50815 1.47207 21 (A)--O -0.48967 1.21909 22 (A)--O -0.44600 1.25296 23 (A)--O -0.43621 1.35500 24 (A)--O -0.41479 1.24864 25 (A)--O -0.41187 1.49572 26 (A)--O -0.39826 1.33174 27 (A)--O -0.38545 0.90576 28 (A)--O -0.36660 1.34887 29 (A)--O -0.33560 1.55362 30 (A)--O -0.32796 1.42913 31 (A)--O -0.32306 0.99246 32 (A)--O -0.28118 1.07960 33 (A)--O -0.24023 1.14998 34 (A)--O -0.21269 1.18399 35 (A)--V -0.03522 1.33909 36 (A)--V -0.00538 1.39674 37 (A)--V 0.03590 1.39171 38 (A)--V 0.09507 0.93074 39 (A)--V 0.10301 1.56667 40 (A)--V 0.11306 0.97568 41 (A)--V 0.12174 0.94328 42 (A)--V 0.16601 1.10360 43 (A)--V 0.16786 1.03720 44 (A)--V 0.17457 1.20288 45 (A)--V 0.18286 1.23451 46 (A)--V 0.20405 1.79397 47 (A)--V 0.20605 1.16835 48 (A)--V 0.24694 1.68652 49 (A)--V 0.28434 1.85245 50 (A)--V 0.30829 1.77040 51 (A)--V 0.31159 1.61272 52 (A)--V 0.32591 1.41554 53 (A)--V 0.32915 1.67858 54 (A)--V 0.36147 1.62779 55 (A)--V 0.47202 1.75347 56 (A)--V 0.49458 3.06753 57 (A)--V 0.51385 1.98734 58 (A)--V 0.52211 2.10345 59 (A)--V 0.52747 2.35526 60 (A)--V 0.52782 1.71211 61 (A)--V 0.54828 2.01575 62 (A)--V 0.56309 1.57563 63 (A)--V 0.57087 2.05235 64 (A)--V 0.58433 2.49709 65 (A)--V 0.59189 1.89311 66 (A)--V 0.60908 2.08269 67 (A)--V 0.61170 2.13917 68 (A)--V 0.61349 2.25209 69 (A)--V 0.61621 2.22819 70 (A)--V 0.61812 2.18285 71 (A)--V 0.62683 2.07580 72 (A)--V 0.62910 2.06573 73 (A)--V 0.63832 2.13371 74 (A)--V 0.67393 2.21324 75 (A)--V 0.69097 2.20242 76 (A)--V 0.69296 2.18194 77 (A)--V 0.75736 2.23838 78 (A)--V 0.82641 2.98016 79 (A)--V 0.82787 2.66772 80 (A)--V 0.83558 2.25195 81 (A)--V 0.83752 2.85525 82 (A)--V 0.83795 2.72425 83 (A)--V 0.85413 2.78200 84 (A)--V 0.85690 2.64651 85 (A)--V 0.89980 2.62013 86 (A)--V 0.90147 2.42810 87 (A)--V 0.92596 2.86266 88 (A)--V 0.94396 2.41524 89 (A)--V 0.94542 2.57132 90 (A)--V 0.98622 2.51550 91 (A)--V 1.00115 2.47162 92 (A)--V 1.05260 2.20625 93 (A)--V 1.05802 2.17601 94 (A)--V 1.06853 2.12685 95 (A)--V 1.08738 2.42233 96 (A)--V 1.15292 2.29527 97 (A)--V 1.19496 2.51345 98 (A)--V 1.19864 2.58447 99 (A)--V 1.24382 2.37940 100 (A)--V 1.25679 2.39039 101 (A)--V 1.27684 2.42634 102 (A)--V 1.31535 2.55253 103 (A)--V 1.39163 2.55256 104 (A)--V 1.41397 2.55686 105 (A)--V 1.44457 2.55445 106 (A)--V 1.45743 2.61105 107 (A)--V 1.46016 2.55713 108 (A)--V 1.48981 2.66619 109 (A)--V 1.49045 2.73575 110 (A)--V 1.49484 2.67596 111 (A)--V 1.50047 2.68093 112 (A)--V 1.50978 2.69922 113 (A)--V 1.53139 2.80912 114 (A)--V 1.72519 2.91462 115 (A)--V 1.77115 3.14884 116 (A)--V 1.77764 3.18458 117 (A)--V 1.85751 2.98848 118 (A)--V 1.89438 3.31317 119 (A)--V 1.89883 3.19768 120 (A)--V 1.90998 3.08745 121 (A)--V 1.93037 3.40525 122 (A)--V 1.94790 3.49154 123 (A)--V 1.94909 3.38809 124 (A)--V 1.95416 3.46405 125 (A)--V 1.99529 3.16101 126 (A)--V 2.03076 3.57679 127 (A)--V 2.04897 3.60324 128 (A)--V 2.12406 3.58836 129 (A)--V 2.14698 3.58366 130 (A)--V 2.16107 3.58799 131 (A)--V 2.19882 3.40188 132 (A)--V 2.20271 3.41555 133 (A)--V 2.20743 3.41161 134 (A)--V 2.27995 3.68973 135 (A)--V 2.28130 3.52080 136 (A)--V 2.30177 3.76699 137 (A)--V 2.32961 3.59153 138 (A)--V 2.33723 3.57775 139 (A)--V 2.37853 3.63508 140 (A)--V 2.41926 3.74897 141 (A)--V 2.60938 4.51905 142 (A)--V 2.61468 4.10753 143 (A)--V 2.61740 4.14329 144 (A)--V 2.61876 3.89023 145 (A)--V 2.64140 4.13536 146 (A)--V 2.67343 3.95442 147 (A)--V 2.72026 4.44011 148 (A)--V 2.75212 4.38239 149 (A)--V 2.78190 4.50516 150 (A)--V 2.83332 4.60863 151 (A)--V 2.85690 4.47279 152 (A)--V 2.87687 4.67725 153 (A)--V 2.94041 4.82768 154 (A)--V 3.09747 4.89632 155 (A)--V 3.35230 5.20410 156 (A)--V 3.47483 5.31244 157 (A)--V 4.08130 10.20809 158 (A)--V 4.09385 10.20402 159 (A)--V 4.11869 10.18535 160 (A)--V 4.12128 10.20580 161 (A)--V 4.15074 10.16013 162 (A)--V 4.26180 10.14100 163 (A)--V 4.34992 10.16275 164 (A)--V 4.40004 10.13893 165 (A)--V 4.51638 10.29379 166 (A)--V 4.80061 10.50217 Total kinetic energy from orbitals= 3.821008745961D+02 Exact polarizability: 153.633 0.000 110.393 -0.012 -0.002 32.655 Approx polarizability: 265.229 0.000 197.741 -0.021 -0.004 50.908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051209 0.000010289 -0.000000260 2 6 0.000015807 0.000097483 0.000001426 3 6 -0.000077536 -0.000060536 -0.000001040 4 6 -0.000033668 0.000039409 0.000000052 5 6 0.000051828 -0.000010137 -0.000000081 6 6 -0.000016092 -0.000097964 -0.000000473 7 6 0.000076458 0.000061525 0.000000937 8 6 0.000035047 -0.000039806 -0.000000822 9 6 0.000027568 0.000047626 0.000000570 10 6 -0.000028175 -0.000047811 -0.000000190 11 1 0.000058694 -0.000090034 -0.000000138 12 1 -0.000033310 -0.000085940 -0.000000227 13 1 0.000058822 0.000070649 -0.000000001 14 1 0.000107254 -0.000007429 0.000000098 15 1 -0.000058699 0.000089935 0.000000035 16 1 0.000033078 0.000086244 0.000000005 17 1 -0.000058528 -0.000070730 0.000000019 18 1 -0.000107340 0.000007228 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107340 RMS 0.000050216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000051( 1) 0.000010( 19) 0.000000( 37) 2 C 0.000016( 2) 0.000097( 20) 0.000001( 38) 3 C -0.000078( 3) -0.000061( 21) -0.000001( 39) 4 C -0.000034( 4) 0.000039( 22) 0.000000( 40) 5 C 0.000052( 5) -0.000010( 23) 0.000000( 41) 6 C -0.000016( 6) -0.000098( 24) 0.000000( 42) 7 C 0.000076( 7) 0.000062( 25) 0.000001( 43) 8 C 0.000035( 8) -0.000040( 26) -0.000001( 44) 9 C 0.000028( 9) 0.000048( 27) 0.000001( 45) 10 C -0.000028( 10) -0.000048( 28) 0.000000( 46) 11 H 0.000059( 11) -0.000090( 29) 0.000000( 47) 12 H -0.000033( 12) -0.000086( 30) 0.000000( 48) 13 H 0.000059( 13) 0.000071( 31) 0.000000( 49) 14 H 0.000107( 14) -0.000007( 32) 0.000000( 50) 15 H -0.000059( 15) 0.000090( 33) 0.000000( 51) 16 H 0.000033( 16) 0.000086( 34) 0.000000( 52) 17 H -0.000059( 17) -0.000071( 35) 0.000000( 53) 18 H -0.000107( 18) 0.000007( 36) 0.000000( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000107340 RMS 0.000050216 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655772 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) = -385.893003395 A.U. after 9 cycles Convg = 0.8183D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11961600D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 98.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19548 -10.19507 -10.19256 -10.19211 -10.19080 Alpha occ. eigenvalues -- -10.19078 -10.18686 -10.18675 -10.18622 -10.18587 Alpha occ. eigenvalues -- -0.86868 -0.81613 -0.76917 -0.73651 -0.71497 Alpha occ. eigenvalues -- -0.62205 -0.60735 -0.59229 -0.51097 -0.50819 Alpha occ. eigenvalues -- -0.48965 -0.44610 -0.43623 -0.41482 -0.41179 Alpha occ. eigenvalues -- -0.39825 -0.38554 -0.36669 -0.33544 -0.32782 Alpha occ. eigenvalues -- -0.32307 -0.28126 -0.24019 -0.21265 Alpha virt. eigenvalues -- -0.03528 -0.00544 0.03596 0.09333 0.10301 Alpha virt. eigenvalues -- 0.11453 0.12148 0.16463 0.16501 0.17717 Alpha virt. eigenvalues -- 0.18403 0.20409 0.20675 0.24687 0.28412 Alpha virt. eigenvalues -- 0.30786 0.31216 0.32536 0.32979 0.36151 Alpha virt. eigenvalues -- 0.47203 0.49454 0.51364 0.52200 0.52746 Alpha virt. eigenvalues -- 0.52777 0.54838 0.56297 0.57076 0.58421 Alpha virt. eigenvalues -- 0.59190 0.60819 0.61165 0.61455 0.61508 Alpha virt. eigenvalues -- 0.61834 0.62673 0.63017 0.63838 0.67399 Alpha virt. eigenvalues -- 0.69085 0.69319 0.75745 0.82572 0.82738 Alpha virt. eigenvalues -- 0.83306 0.83560 0.84273 0.85451 0.85724 Alpha virt. eigenvalues -- 0.89573 0.90559 0.92557 0.94412 0.94534 Alpha virt. eigenvalues -- 0.98635 1.00120 1.05252 1.05798 1.06859 Alpha virt. eigenvalues -- 1.08740 1.15294 1.19500 1.19863 1.24363 Alpha virt. eigenvalues -- 1.25695 1.27690 1.31535 1.39162 1.41388 Alpha virt. eigenvalues -- 1.44417 1.45731 1.46055 1.48981 1.49038 Alpha virt. eigenvalues -- 1.49444 1.50064 1.51016 1.53145 1.72516 Alpha virt. eigenvalues -- 1.77094 1.77779 1.85749 1.89420 1.89835 Alpha virt. eigenvalues -- 1.91039 1.93041 1.94767 1.94933 1.95425 Alpha virt. eigenvalues -- 1.99527 2.03078 2.04898 2.12396 2.14709 Alpha virt. eigenvalues -- 2.16104 2.19847 2.20268 2.20769 2.27996 Alpha virt. eigenvalues -- 2.28133 2.30177 2.32938 2.33746 2.37853 Alpha virt. eigenvalues -- 2.41924 2.60920 2.61451 2.61752 2.61870 Alpha virt. eigenvalues -- 2.64150 2.67348 2.72027 2.75212 2.78187 Alpha virt. eigenvalues -- 2.83333 2.85687 2.87687 2.94044 3.09746 Alpha virt. eigenvalues -- 3.35227 3.47484 4.08091 4.09404 4.11855 Alpha virt. eigenvalues -- 4.12142 4.15085 4.26177 4.34988 4.40005 Alpha virt. eigenvalues -- 4.51639 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101514 0.520306 -0.020631 -0.068957 0.014550 -0.000599 2 C 0.520306 4.905470 0.496649 -0.020631 -0.000500 0.000054 3 C -0.020631 0.496649 4.905470 0.520306 0.008112 -0.000354 4 C -0.068957 -0.020631 0.520306 5.101514 -0.089561 0.008160 5 C 0.014550 -0.000500 0.008112 -0.089561 5.099545 0.520467 6 C -0.000599 0.000054 -0.000354 0.008160 0.520467 4.895058 7 C 0.008160 -0.000354 0.000054 -0.000599 -0.020884 0.495948 8 C -0.089561 0.008112 -0.000500 0.014550 -0.068504 -0.020885 9 C -0.031798 -0.038300 -0.004652 0.445966 0.445880 -0.004139 10 C 0.445965 -0.004653 -0.038300 -0.031798 -0.031213 -0.038680 11 H 0.352791 -0.047001 0.004530 0.000523 -0.000182 0.000013 12 H -0.037786 0.355016 -0.043124 0.004371 0.000010 0.000000 13 H 0.004371 -0.043124 0.355016 -0.037786 -0.000196 0.000003 14 H 0.000523 0.004530 -0.047001 0.352791 -0.008554 0.000177 15 H -0.000180 0.000011 0.000197 -0.008528 0.354496 -0.044429 16 H 0.000009 0.000000 0.000003 -0.000185 -0.036617 0.358649 17 H -0.000185 0.000003 0.000000 0.000009 0.004213 -0.039846 18 H -0.008528 0.000197 0.000011 -0.000180 0.000506 0.004527 7 8 9 10 11 12 1 C 0.008160 -0.089561 -0.031798 0.445965 0.352791 -0.037786 2 C -0.000354 0.008112 -0.038300 -0.004653 -0.047001 0.355016 3 C 0.000054 -0.000500 -0.004652 -0.038300 0.004530 -0.043124 4 C -0.000599 0.014550 0.445966 -0.031798 0.000523 0.004371 5 C -0.020884 -0.068504 0.445880 -0.031213 -0.000182 0.000010 6 C 0.495948 -0.020885 -0.004139 -0.038680 0.000013 0.000000 7 C 4.895058 0.520467 -0.038680 -0.004139 0.000177 0.000003 8 C 0.520467 5.099544 -0.031213 0.445880 -0.008554 -0.000196 9 C -0.038680 -0.031213 4.696305 0.492258 0.004728 0.000991 10 C -0.004139 0.445880 0.492258 4.696306 -0.040238 0.002876 11 H 0.000177 -0.008554 0.004728 -0.040238 0.605412 -0.005601 12 H 0.000003 -0.000196 0.000991 0.002876 -0.005601 0.610882 13 H 0.000000 0.000010 0.002876 0.000991 -0.000191 -0.005090 14 H 0.000013 -0.000182 -0.040238 0.004728 0.000020 -0.000191 15 H 0.004527 0.000506 -0.042784 0.004606 0.000003 0.000000 16 H -0.039846 0.004213 0.002810 0.000963 0.000000 0.000000 17 H 0.358648 -0.036617 0.000963 0.002810 -0.000010 0.000000 18 H -0.044429 0.354496 0.004606 -0.042784 0.006507 -0.000011 13 14 15 16 17 18 1 C 0.004371 0.000523 -0.000180 0.000009 -0.000185 -0.008528 2 C -0.043124 0.004530 0.000011 0.000000 0.000003 0.000197 3 C 0.355016 -0.047001 0.000197 0.000003 0.000000 0.000011 4 C -0.037786 0.352791 -0.008528 -0.000185 0.000009 -0.000180 5 C -0.000196 -0.008554 0.354496 -0.036617 0.004213 0.000506 6 C 0.000003 0.000177 -0.044429 0.358649 -0.039846 0.004527 7 C 0.000000 0.000013 0.004527 -0.039846 0.358648 -0.044429 8 C 0.000010 -0.000182 0.000506 0.004213 -0.036617 0.354496 9 C 0.002876 -0.040238 -0.042784 0.002810 0.000963 0.004606 10 C 0.000991 0.004728 0.004606 0.000963 0.002810 -0.042784 11 H -0.000191 0.000020 0.000003 0.000000 -0.000010 0.006507 12 H -0.005090 -0.000191 0.000000 0.000000 0.000000 -0.000011 13 H 0.610882 -0.005601 -0.000011 0.000000 0.000000 0.000000 14 H -0.005601 0.605412 0.006507 -0.000010 0.000000 0.000003 15 H -0.000011 0.006507 0.599526 -0.005351 -0.000182 0.000020 16 H 0.000000 -0.000010 -0.005351 0.579190 -0.004678 -0.000182 17 H 0.000000 0.000000 -0.000182 -0.004678 0.579190 -0.005351 18 H 0.000000 0.000003 0.000020 -0.000182 -0.005351 0.599526 Mulliken atomic charges: 1 1 C -0.189967 2 C -0.135787 3 C -0.135787 4 C -0.189967 5 C -0.191569 6 C -0.134122 7 C -0.134122 8 C -0.191568 9 C 0.134422 10 C 0.134421 11 H 0.127074 12 H 0.117850 13 H 0.117850 14 H 0.127074 15 H 0.131065 16 H 0.141034 17 H 0.141033 18 H 0.131065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062892 2 C -0.017937 3 C -0.017937 4 C -0.062892 5 C -0.060504 6 C 0.006912 7 C 0.006911 8 C -0.060503 9 C 0.134422 10 C 0.134421 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.001141 2 C -0.024423 3 C -0.024423 4 C -0.001141 5 C -0.014789 6 C -0.011497 7 C -0.011496 8 C -0.014790 9 C -0.004736 10 C -0.004736 11 H 0.013792 12 H 0.002976 13 H 0.002976 14 H 0.013792 15 H 0.016781 16 H 0.023038 17 H 0.023037 18 H 0.016781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012650 2 C -0.021447 3 C -0.021448 4 C 0.012651 5 C 0.001992 6 C 0.011541 7 C 0.011541 8 C 0.001991 9 C -0.004736 10 C -0.004736 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7380 Y= 0.0000 Z= 0.0001 Tot= 0.7380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6762 YY= -51.0465 ZZ= -62.1901 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9614 YY= 3.5911 ZZ= -7.5525 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2514 YYY= 0.0000 ZZZ= 0.0001 XYY= -1.4582 XXY= 0.0000 XXZ= 0.0007 XZZ= -0.4833 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.3011 YYYY= -479.9672 ZZZZ= -64.5524 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3533 XXZZ= -230.5030 YYZZ= -106.8960 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655772D+02 E-N=-1.807584470570D+03 KE= 3.821009029548D+02 Exact polarizability: 153.664 0.000 110.392 -0.012 -0.002 32.656 Approx polarizability: 265.340 0.000 197.737 -0.021 -0.004 50.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006207 -0.000102370 0.000000281 2 6 -0.000079905 -0.000269780 -0.000001379 3 6 -0.000080430 0.000269158 0.000001054 4 6 0.000006597 0.000102467 -0.000000037 5 6 0.000144549 -0.000138135 0.000000100 6 6 -0.000030036 -0.000088849 0.000000508 7 6 -0.000030940 0.000089726 -0.000000919 8 6 0.000145096 0.000137237 0.000000833 9 6 -0.000185971 -0.000098535 -0.000000559 10 6 -0.000185745 0.000099003 0.000000196 11 1 0.000000433 0.000093941 0.000000128 12 1 0.000202851 0.000261057 0.000000174 13 1 0.000203056 -0.000260783 -0.000000028 14 1 0.000000506 -0.000093874 -0.000000109 15 1 -0.000192906 -0.000004403 -0.000000046 16 1 0.000134595 0.000064581 -0.000000050 17 1 0.000135040 -0.000065082 -0.000000048 18 1 -0.000192997 0.000004640 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269780 RMS 0.000115538 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655903 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) = -385.893003393 A.U. after 9 cycles Convg = 0.8183D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11961625D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 98.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19548 -10.19507 -10.19256 -10.19211 -10.19080 Alpha occ. eigenvalues -- -10.19078 -10.18686 -10.18675 -10.18622 -10.18587 Alpha occ. eigenvalues -- -0.86868 -0.81613 -0.76917 -0.73651 -0.71497 Alpha occ. eigenvalues -- -0.62205 -0.60735 -0.59229 -0.51097 -0.50819 Alpha occ. eigenvalues -- -0.48965 -0.44610 -0.43623 -0.41482 -0.41179 Alpha occ. eigenvalues -- -0.39825 -0.38554 -0.36669 -0.33544 -0.32782 Alpha occ. eigenvalues -- -0.32307 -0.28126 -0.24019 -0.21265 Alpha virt. eigenvalues -- -0.03528 -0.00544 0.03596 0.09333 0.10301 Alpha virt. eigenvalues -- 0.11453 0.12148 0.16463 0.16501 0.17716 Alpha virt. eigenvalues -- 0.18403 0.20409 0.20675 0.24687 0.28412 Alpha virt. eigenvalues -- 0.30786 0.31216 0.32536 0.32979 0.36151 Alpha virt. eigenvalues -- 0.47203 0.49454 0.51364 0.52200 0.52746 Alpha virt. eigenvalues -- 0.52777 0.54838 0.56297 0.57076 0.58421 Alpha virt. eigenvalues -- 0.59190 0.60819 0.61165 0.61455 0.61508 Alpha virt. eigenvalues -- 0.61834 0.62673 0.63017 0.63838 0.67399 Alpha virt. eigenvalues -- 0.69085 0.69320 0.75745 0.82572 0.82738 Alpha virt. eigenvalues -- 0.83306 0.83560 0.84273 0.85451 0.85724 Alpha virt. eigenvalues -- 0.89573 0.90559 0.92557 0.94412 0.94534 Alpha virt. eigenvalues -- 0.98635 1.00120 1.05252 1.05798 1.06859 Alpha virt. eigenvalues -- 1.08740 1.15294 1.19500 1.19863 1.24363 Alpha virt. eigenvalues -- 1.25695 1.27690 1.31535 1.39162 1.41388 Alpha virt. eigenvalues -- 1.44417 1.45731 1.46055 1.48981 1.49038 Alpha virt. eigenvalues -- 1.49444 1.50064 1.51016 1.53145 1.72516 Alpha virt. eigenvalues -- 1.77094 1.77780 1.85749 1.89420 1.89835 Alpha virt. eigenvalues -- 1.91039 1.93041 1.94767 1.94932 1.95425 Alpha virt. eigenvalues -- 1.99527 2.03078 2.04898 2.12396 2.14709 Alpha virt. eigenvalues -- 2.16104 2.19847 2.20268 2.20769 2.27996 Alpha virt. eigenvalues -- 2.28133 2.30177 2.32938 2.33746 2.37853 Alpha virt. eigenvalues -- 2.41924 2.60920 2.61451 2.61752 2.61870 Alpha virt. eigenvalues -- 2.64150 2.67348 2.72027 2.75212 2.78187 Alpha virt. eigenvalues -- 2.83333 2.85687 2.87687 2.94044 3.09746 Alpha virt. eigenvalues -- 3.35227 3.47484 4.08091 4.09404 4.11855 Alpha virt. eigenvalues -- 4.12142 4.15085 4.26177 4.34988 4.40005 Alpha virt. eigenvalues -- 4.51639 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099546 0.520466 -0.020885 -0.068504 0.014550 -0.000500 2 C 0.520466 4.895058 0.495948 -0.020885 -0.000599 0.000054 3 C -0.020885 0.495948 4.895058 0.520466 0.008160 -0.000354 4 C -0.068504 -0.020885 0.520466 5.099546 -0.089561 0.008112 5 C 0.014550 -0.000599 0.008160 -0.089561 5.101514 0.520307 6 C -0.000500 0.000054 -0.000354 0.008112 0.520307 4.905470 7 C 0.008112 -0.000354 0.000054 -0.000500 -0.020631 0.496649 8 C -0.089561 0.008160 -0.000599 0.014550 -0.068957 -0.020631 9 C -0.031213 -0.038680 -0.004139 0.445881 0.445965 -0.004653 10 C 0.445880 -0.004139 -0.038680 -0.031213 -0.031798 -0.038300 11 H 0.354496 -0.044429 0.004527 0.000506 -0.000180 0.000011 12 H -0.036617 0.358649 -0.039846 0.004213 0.000009 0.000000 13 H 0.004213 -0.039846 0.358648 -0.036617 -0.000185 0.000003 14 H 0.000506 0.004527 -0.044429 0.354496 -0.008528 0.000197 15 H -0.000182 0.000013 0.000177 -0.008554 0.352791 -0.047001 16 H 0.000010 0.000000 0.000003 -0.000196 -0.037786 0.355016 17 H -0.000196 0.000003 0.000000 0.000010 0.004371 -0.043124 18 H -0.008554 0.000177 0.000013 -0.000182 0.000523 0.004530 7 8 9 10 11 12 1 C 0.008112 -0.089561 -0.031213 0.445880 0.354496 -0.036617 2 C -0.000354 0.008160 -0.038680 -0.004139 -0.044429 0.358649 3 C 0.000054 -0.000599 -0.004139 -0.038680 0.004527 -0.039846 4 C -0.000500 0.014550 0.445881 -0.031213 0.000506 0.004213 5 C -0.020631 -0.068957 0.445965 -0.031798 -0.000180 0.000009 6 C 0.496649 -0.020631 -0.004653 -0.038300 0.000011 0.000000 7 C 4.905470 0.520307 -0.038300 -0.004652 0.000197 0.000003 8 C 0.520307 5.101513 -0.031798 0.445965 -0.008528 -0.000185 9 C -0.038300 -0.031798 4.696305 0.492258 0.004606 0.000963 10 C -0.004652 0.445965 0.492258 4.696306 -0.042784 0.002810 11 H 0.000197 -0.008528 0.004606 -0.042784 0.599526 -0.005351 12 H 0.000003 -0.000185 0.000963 0.002810 -0.005351 0.579190 13 H 0.000000 0.000009 0.002810 0.000963 -0.000182 -0.004678 14 H 0.000011 -0.000180 -0.042784 0.004606 0.000020 -0.000182 15 H 0.004530 0.000523 -0.040238 0.004728 0.000003 0.000000 16 H -0.043124 0.004371 0.002876 0.000991 0.000000 0.000000 17 H 0.355016 -0.037786 0.000991 0.002876 -0.000011 0.000000 18 H -0.047001 0.352791 0.004728 -0.040238 0.006507 -0.000010 13 14 15 16 17 18 1 C 0.004213 0.000506 -0.000182 0.000010 -0.000196 -0.008554 2 C -0.039846 0.004527 0.000013 0.000000 0.000003 0.000177 3 C 0.358648 -0.044429 0.000177 0.000003 0.000000 0.000013 4 C -0.036617 0.354496 -0.008554 -0.000196 0.000010 -0.000182 5 C -0.000185 -0.008528 0.352791 -0.037786 0.004371 0.000523 6 C 0.000003 0.000197 -0.047001 0.355016 -0.043124 0.004530 7 C 0.000000 0.000011 0.004530 -0.043124 0.355016 -0.047001 8 C 0.000009 -0.000180 0.000523 0.004371 -0.037786 0.352791 9 C 0.002810 -0.042784 -0.040238 0.002876 0.000991 0.004728 10 C 0.000963 0.004606 0.004728 0.000991 0.002876 -0.040238 11 H -0.000182 0.000020 0.000003 0.000000 -0.000011 0.006507 12 H -0.004678 -0.000182 0.000000 0.000000 0.000000 -0.000010 13 H 0.579190 -0.005351 -0.000010 0.000000 0.000000 0.000000 14 H -0.005351 0.599526 0.006507 -0.000011 0.000000 0.000003 15 H -0.000010 0.006507 0.605412 -0.005601 -0.000191 0.000020 16 H 0.000000 -0.000011 -0.005601 0.610882 -0.005090 -0.000191 17 H 0.000000 0.000000 -0.000191 -0.005090 0.610882 -0.005601 18 H 0.000000 0.000003 0.000020 -0.000191 -0.005601 0.605412 Mulliken atomic charges: 1 1 C -0.191569 2 C -0.134122 3 C -0.134122 4 C -0.191569 5 C -0.189967 6 C -0.135786 7 C -0.135787 8 C -0.189966 9 C 0.134422 10 C 0.134421 11 H 0.131065 12 H 0.141034 13 H 0.141034 14 H 0.131065 15 H 0.127074 16 H 0.117850 17 H 0.117850 18 H 0.127075 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060504 2 C 0.006912 3 C 0.006911 4 C -0.060504 5 C -0.062892 6 C -0.017936 7 C -0.017937 8 C -0.062891 9 C 0.134422 10 C 0.134421 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014789 2 C -0.011496 3 C -0.011497 4 C -0.014789 5 C -0.001140 6 C -0.024423 7 C -0.024422 8 C -0.001141 9 C -0.004736 10 C -0.004736 11 H 0.016781 12 H 0.023038 13 H 0.023038 14 H 0.016781 15 H 0.013791 16 H 0.002976 17 H 0.002975 18 H 0.013792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001991 2 C 0.011541 3 C 0.011541 4 C 0.001992 5 C 0.012651 6 C -0.021447 7 C -0.021447 8 C 0.012651 9 C -0.004736 10 C -0.004736 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7380 Y= 0.0000 Z= -0.0001 Tot= 0.7380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6762 YY= -51.0465 ZZ= -62.1901 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9614 YY= 3.5911 ZZ= -7.5525 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2515 YYY= 0.0000 ZZZ= -0.0001 XYY= 1.4582 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.4833 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.3011 YYYY= -479.9672 ZZZZ= -64.5524 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3533 XXZZ= -230.5030 YYZZ= -106.8960 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655903D+02 E-N=-1.807584470679D+03 KE= 3.821009029565D+02 Exact polarizability: 153.664 0.000 110.392 -0.012 -0.002 32.656 Approx polarizability: 265.340 0.000 197.737 -0.021 -0.004 50.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144096 0.000137688 0.000000242 2 6 0.000030036 0.000089408 -0.000001472 3 6 0.000029508 -0.000090031 0.000001025 4 6 -0.000143704 -0.000137594 -0.000000064 5 6 -0.000005747 0.000101927 0.000000058 6 6 0.000079899 0.000270339 0.000000437 7 6 0.000079003 -0.000269465 -0.000000955 8 6 -0.000005206 -0.000102823 0.000000807 9 6 0.000185314 -0.000098535 -0.000000579 10 6 0.000185542 0.000099003 0.000000181 11 1 0.000192952 0.000004490 0.000000148 12 1 -0.000134950 -0.000064726 0.000000277 13 1 -0.000134743 0.000065002 0.000000028 14 1 0.000193025 -0.000004423 -0.000000087 15 1 -0.000000387 -0.000093854 -0.000000023 16 1 -0.000203203 -0.000261201 0.000000042 17 1 -0.000202764 0.000260703 0.000000012 18 1 -0.000000479 0.000094091 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270339 RMS 0.000115500 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655838 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) = -385.892926184 A.U. after 9 cycles Convg = 0.9618D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11928500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 98.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19592 -10.19463 -10.19055 -10.19054 -10.18989 Alpha occ. eigenvalues -- -10.18987 -10.18829 -10.18829 -10.18726 -10.18725 Alpha occ. eigenvalues -- -0.86862 -0.81616 -0.76910 -0.73653 -0.71501 Alpha occ. eigenvalues -- -0.62199 -0.60732 -0.59235 -0.51088 -0.50816 Alpha occ. eigenvalues -- -0.48970 -0.44603 -0.43622 -0.41488 -0.41182 Alpha occ. eigenvalues -- -0.39824 -0.38548 -0.36656 -0.33559 -0.32793 Alpha occ. eigenvalues -- -0.32309 -0.28118 -0.24025 -0.21269 Alpha virt. eigenvalues -- -0.03524 -0.00538 0.03588 0.09438 0.10302 Alpha virt. eigenvalues -- 0.11274 0.12207 0.16519 0.16804 0.17567 Alpha virt. eigenvalues -- 0.18207 0.20405 0.20686 0.24688 0.28427 Alpha virt. eigenvalues -- 0.30835 0.31156 0.32596 0.32913 0.36152 Alpha virt. eigenvalues -- 0.47198 0.49459 0.51379 0.52213 0.52732 Alpha virt. eigenvalues -- 0.52793 0.54824 0.56306 0.57087 0.58432 Alpha virt. eigenvalues -- 0.59175 0.60881 0.61168 0.61364 0.61622 Alpha virt. eigenvalues -- 0.61827 0.62685 0.62911 0.63843 0.67395 Alpha virt. eigenvalues -- 0.69091 0.69296 0.75742 0.82366 0.83061 Alpha virt. eigenvalues -- 0.83559 0.83729 0.83784 0.85234 0.85876 Alpha virt. eigenvalues -- 0.89991 0.90162 0.92580 0.94391 0.94556 Alpha virt. eigenvalues -- 0.98605 1.00133 1.05259 1.05798 1.06857 Alpha virt. eigenvalues -- 1.08738 1.15293 1.19491 1.19870 1.24381 Alpha virt. eigenvalues -- 1.25677 1.27677 1.31540 1.39162 1.41395 Alpha virt. eigenvalues -- 1.44457 1.45740 1.46016 1.48980 1.49044 Alpha virt. eigenvalues -- 1.49481 1.50050 1.50978 1.53139 1.72518 Alpha virt. eigenvalues -- 1.77113 1.77762 1.85749 1.89435 1.89883 Alpha virt. eigenvalues -- 1.90998 1.93034 1.94784 1.94909 1.95422 Alpha virt. eigenvalues -- 1.99528 2.03075 2.04897 2.12405 2.14697 Alpha virt. eigenvalues -- 2.16107 2.19878 2.20272 2.20742 2.27994 Alpha virt. eigenvalues -- 2.28129 2.30174 2.32960 2.33721 2.37853 Alpha virt. eigenvalues -- 2.41926 2.60936 2.61460 2.61745 2.61875 Alpha virt. eigenvalues -- 2.64139 2.67342 2.72025 2.75211 2.78189 Alpha virt. eigenvalues -- 2.83331 2.85689 2.87686 2.94040 3.09746 Alpha virt. eigenvalues -- 3.35229 3.47482 4.08125 4.09381 4.11871 Alpha virt. eigenvalues -- 4.12126 4.15075 4.26179 4.34991 4.40002 Alpha virt. eigenvalues -- 4.51638 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106740 0.520352 -0.020512 -0.068744 0.014552 -0.000581 2 C 0.520352 4.901685 0.496267 -0.020996 -0.000519 0.000054 3 C -0.020512 0.496267 4.898656 0.520507 0.008077 -0.000363 4 C -0.068744 -0.020996 0.520507 5.094402 -0.088741 0.008077 5 C 0.014552 -0.000519 0.008077 -0.088741 5.094401 0.520508 6 C -0.000581 0.000054 -0.000363 0.008077 0.520508 4.898656 7 C 0.008199 -0.000346 0.000054 -0.000519 -0.020996 0.496266 8 C -0.090397 0.008199 -0.000581 0.014552 -0.068744 -0.020512 9 C -0.032037 -0.038462 -0.004758 0.445811 0.445810 -0.004759 10 C 0.446057 -0.003990 -0.038543 -0.030959 -0.030959 -0.038543 11 H 0.351513 -0.047343 0.004629 0.000484 -0.000187 0.000013 12 H -0.038801 0.356193 -0.041241 0.004346 0.000010 0.000000 13 H 0.004235 -0.041649 0.357668 -0.035631 -0.000188 0.000003 14 H 0.000543 0.004432 -0.044136 0.355539 -0.008082 0.000200 15 H -0.000175 0.000011 0.000200 -0.008082 0.355539 -0.044136 16 H 0.000010 0.000000 0.000003 -0.000188 -0.035631 0.357668 17 H -0.000192 0.000003 0.000000 0.000010 0.004346 -0.041241 18 H -0.009032 0.000173 0.000013 -0.000187 0.000484 0.004629 7 8 9 10 11 12 1 C 0.008199 -0.090397 -0.032037 0.446057 0.351513 -0.038801 2 C -0.000346 0.008199 -0.038462 -0.003990 -0.047343 0.356193 3 C 0.000054 -0.000581 -0.004758 -0.038543 0.004629 -0.041241 4 C -0.000519 0.014552 0.445811 -0.030959 0.000484 0.004346 5 C -0.020996 -0.068744 0.445810 -0.030959 -0.000187 0.000010 6 C 0.496266 -0.020512 -0.004759 -0.038543 0.000013 0.000000 7 C 4.901685 0.520353 -0.038462 -0.003989 0.000173 0.000003 8 C 0.520353 5.106739 -0.032037 0.446057 -0.009032 -0.000192 9 C -0.038462 -0.032037 4.699484 0.492276 0.004862 0.000969 10 C -0.003989 0.446057 0.492276 4.692988 -0.042175 0.002917 11 H 0.000173 -0.009032 0.004862 -0.042175 0.618127 -0.005680 12 H 0.000003 -0.000192 0.000969 0.002917 -0.005680 0.602596 13 H 0.000000 0.000010 0.002769 0.000985 -0.000188 -0.004880 14 H 0.000011 -0.000175 -0.040856 0.004481 0.000020 -0.000185 15 H 0.004432 0.000543 -0.040856 0.004481 0.000003 0.000000 16 H -0.041650 0.004235 0.002769 0.000985 0.000000 0.000000 17 H 0.356193 -0.038801 0.000969 0.002917 -0.000011 0.000000 18 H -0.047343 0.351513 0.004862 -0.042175 0.006841 -0.000011 13 14 15 16 17 18 1 C 0.004235 0.000543 -0.000175 0.000010 -0.000192 -0.009032 2 C -0.041649 0.004432 0.000011 0.000000 0.000003 0.000173 3 C 0.357668 -0.044136 0.000200 0.000003 0.000000 0.000013 4 C -0.035631 0.355539 -0.008082 -0.000188 0.000010 -0.000187 5 C -0.000188 -0.008082 0.355539 -0.035631 0.004346 0.000484 6 C 0.000003 0.000200 -0.044136 0.357668 -0.041241 0.004629 7 C 0.000000 0.000011 0.004432 -0.041650 0.356193 -0.047343 8 C 0.000010 -0.000175 0.000543 0.004235 -0.038801 0.351513 9 C 0.002769 -0.040856 -0.040856 0.002769 0.000969 0.004862 10 C 0.000985 0.004481 0.004481 0.000985 0.002917 -0.042175 11 H -0.000188 0.000020 0.000003 0.000000 -0.000011 0.006841 12 H -0.004880 -0.000185 0.000000 0.000000 0.000000 -0.000011 13 H 0.587085 -0.005275 -0.000010 0.000000 0.000000 0.000000 14 H -0.005275 0.587283 0.006186 -0.000010 0.000000 0.000003 15 H -0.000010 0.006186 0.587283 -0.005275 -0.000185 0.000020 16 H 0.000000 -0.000010 -0.005275 0.587085 -0.004880 -0.000188 17 H 0.000000 0.000000 -0.000185 -0.004880 0.602597 -0.005680 18 H 0.000000 0.000003 0.000020 -0.000188 -0.005680 0.618126 Mulliken atomic charges: 1 1 C -0.191733 2 C -0.134064 3 C -0.135939 4 C -0.189680 5 C -0.189680 6 C -0.135939 7 C -0.134065 8 C -0.191731 9 C 0.131646 10 C 0.137189 11 H 0.117953 12 H 0.123955 13 H 0.135067 14 H 0.140022 15 H 0.140022 16 H 0.135067 17 H 0.123955 18 H 0.117953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073780 2 C -0.010109 3 C -0.000872 4 C -0.049658 5 C -0.049658 6 C -0.000871 7 C -0.010110 8 C -0.073779 9 C 0.131646 10 C 0.137189 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.010166 2 C -0.013950 3 C -0.022017 4 C -0.005679 5 C -0.005678 6 C -0.022017 7 C -0.013950 8 C -0.010166 9 C -0.001541 10 C -0.007975 11 H 0.006920 12 H 0.008320 13 H 0.017783 14 H 0.023546 15 H 0.023546 16 H 0.017783 17 H 0.008320 18 H 0.006920 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003246 2 C -0.005630 3 C -0.004234 4 C 0.017867 5 C 0.017868 6 C -0.004234 7 C -0.005630 8 C -0.003246 9 C -0.001541 10 C -0.007975 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5302 Z= 0.0000 Tot= 0.5302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6701 YY= -51.0502 ZZ= -62.1900 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9667 YY= 3.5865 ZZ= -7.5532 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.3317 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.0202 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.3057 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.1622 YYYY= -480.0288 ZZZZ= -64.5520 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3438 XXZZ= -230.4984 YYZZ= -106.8976 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655838D+02 E-N=-1.807584436053D+03 KE= 3.821008801445D+02 Exact polarizability: 153.630 0.000 110.401 -0.012 -0.002 32.656 Approx polarizability: 265.227 0.000 197.767 -0.021 -0.004 50.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024365 -0.000264143 0.000000270 2 6 -0.000293642 -0.000168414 -0.000001392 3 6 0.000235197 0.000037142 0.000001020 4 6 -0.000086733 -0.000299357 -0.000000035 5 6 0.000087579 -0.000299898 0.000000091 6 6 -0.000235726 0.000038323 0.000000507 7 6 0.000292740 -0.000168098 -0.000000952 8 6 0.000025364 -0.000264593 0.000000830 9 6 -0.000000328 0.000252168 -0.000000581 10 6 -0.000000100 0.000375111 0.000000181 11 1 0.000033155 0.000281897 0.000000133 12 1 0.000169955 0.000069689 0.000000206 13 1 -0.000133433 -0.000120686 0.000000011 14 1 0.000160027 0.000150282 -0.000000115 15 1 -0.000159908 0.000150303 -0.000000039 16 1 0.000133285 -0.000121107 -0.000000025 17 1 -0.000169868 0.000069335 -0.000000010 18 1 -0.000033201 0.000282046 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375111 RMS 0.000153485 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655838 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) = -385.892926183 A.U. after 9 cycles Convg = 0.9615D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11928494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 98.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19592 -10.19463 -10.19055 -10.19054 -10.18989 Alpha occ. eigenvalues -- -10.18987 -10.18829 -10.18829 -10.18726 -10.18725 Alpha occ. eigenvalues -- -0.86862 -0.81616 -0.76910 -0.73653 -0.71501 Alpha occ. eigenvalues -- -0.62199 -0.60732 -0.59235 -0.51088 -0.50816 Alpha occ. eigenvalues -- -0.48970 -0.44603 -0.43622 -0.41488 -0.41182 Alpha occ. eigenvalues -- -0.39824 -0.38548 -0.36656 -0.33559 -0.32793 Alpha occ. eigenvalues -- -0.32309 -0.28118 -0.24025 -0.21269 Alpha virt. eigenvalues -- -0.03524 -0.00538 0.03588 0.09438 0.10302 Alpha virt. eigenvalues -- 0.11274 0.12207 0.16519 0.16804 0.17567 Alpha virt. eigenvalues -- 0.18207 0.20405 0.20686 0.24688 0.28427 Alpha virt. eigenvalues -- 0.30835 0.31156 0.32596 0.32913 0.36152 Alpha virt. eigenvalues -- 0.47198 0.49459 0.51379 0.52213 0.52732 Alpha virt. eigenvalues -- 0.52793 0.54824 0.56306 0.57087 0.58432 Alpha virt. eigenvalues -- 0.59175 0.60881 0.61168 0.61364 0.61622 Alpha virt. eigenvalues -- 0.61827 0.62685 0.62911 0.63843 0.67395 Alpha virt. eigenvalues -- 0.69091 0.69296 0.75742 0.82366 0.83061 Alpha virt. eigenvalues -- 0.83559 0.83729 0.83784 0.85234 0.85876 Alpha virt. eigenvalues -- 0.89991 0.90162 0.92580 0.94391 0.94556 Alpha virt. eigenvalues -- 0.98605 1.00133 1.05259 1.05798 1.06857 Alpha virt. eigenvalues -- 1.08738 1.15293 1.19491 1.19870 1.24381 Alpha virt. eigenvalues -- 1.25677 1.27677 1.31540 1.39162 1.41395 Alpha virt. eigenvalues -- 1.44457 1.45740 1.46016 1.48980 1.49044 Alpha virt. eigenvalues -- 1.49481 1.50050 1.50978 1.53139 1.72518 Alpha virt. eigenvalues -- 1.77113 1.77762 1.85749 1.89435 1.89883 Alpha virt. eigenvalues -- 1.90998 1.93034 1.94784 1.94909 1.95422 Alpha virt. eigenvalues -- 1.99528 2.03075 2.04897 2.12405 2.14697 Alpha virt. eigenvalues -- 2.16107 2.19878 2.20272 2.20742 2.27994 Alpha virt. eigenvalues -- 2.28129 2.30174 2.32960 2.33721 2.37853 Alpha virt. eigenvalues -- 2.41926 2.60936 2.61460 2.61745 2.61875 Alpha virt. eigenvalues -- 2.64139 2.67342 2.72025 2.75211 2.78189 Alpha virt. eigenvalues -- 2.83331 2.85689 2.87686 2.94040 3.09746 Alpha virt. eigenvalues -- 3.35229 3.47482 4.08125 4.09381 4.11871 Alpha virt. eigenvalues -- 4.12126 4.15075 4.26179 4.34991 4.40002 Alpha virt. eigenvalues -- 4.51638 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094402 0.520507 -0.020996 -0.068744 0.014552 -0.000519 2 C 0.520507 4.898656 0.496267 -0.020512 -0.000581 0.000054 3 C -0.020996 0.496267 4.901685 0.520352 0.008199 -0.000346 4 C -0.068744 -0.020512 0.520352 5.106740 -0.090397 0.008199 5 C 0.014552 -0.000581 0.008199 -0.090397 5.106740 0.520353 6 C -0.000519 0.000054 -0.000346 0.008199 0.520353 4.901685 7 C 0.008077 -0.000363 0.000054 -0.000581 -0.020512 0.496266 8 C -0.088741 0.008077 -0.000519 0.014552 -0.068744 -0.020996 9 C -0.030959 -0.038543 -0.003989 0.446058 0.446057 -0.003990 10 C 0.445811 -0.004759 -0.038462 -0.032037 -0.032037 -0.038462 11 H 0.355539 -0.044136 0.004432 0.000543 -0.000175 0.000011 12 H -0.035631 0.357668 -0.041650 0.004235 0.000010 0.000000 13 H 0.004346 -0.041241 0.356193 -0.038801 -0.000192 0.000003 14 H 0.000484 0.004629 -0.047343 0.351513 -0.009032 0.000173 15 H -0.000187 0.000013 0.000173 -0.009032 0.351513 -0.047343 16 H 0.000010 0.000000 0.000003 -0.000192 -0.038801 0.356193 17 H -0.000188 0.000003 0.000000 0.000010 0.004235 -0.041649 18 H -0.008082 0.000200 0.000011 -0.000175 0.000543 0.004432 7 8 9 10 11 12 1 C 0.008077 -0.088741 -0.030959 0.445811 0.355539 -0.035631 2 C -0.000363 0.008077 -0.038543 -0.004759 -0.044136 0.357668 3 C 0.000054 -0.000519 -0.003989 -0.038462 0.004432 -0.041650 4 C -0.000581 0.014552 0.446058 -0.032037 0.000543 0.004235 5 C -0.020512 -0.068744 0.446057 -0.032037 -0.000175 0.000010 6 C 0.496266 -0.020996 -0.003990 -0.038462 0.000011 0.000000 7 C 4.898656 0.520508 -0.038543 -0.004758 0.000200 0.000003 8 C 0.520508 5.094400 -0.030959 0.445810 -0.008082 -0.000188 9 C -0.038543 -0.030959 4.692987 0.492276 0.004481 0.000985 10 C -0.004758 0.445810 0.492276 4.699486 -0.040856 0.002769 11 H 0.000200 -0.008082 0.004481 -0.040856 0.587283 -0.005275 12 H 0.000003 -0.000188 0.000985 0.002769 -0.005275 0.587085 13 H 0.000000 0.000010 0.002917 0.000969 -0.000185 -0.004880 14 H 0.000013 -0.000187 -0.042175 0.004862 0.000020 -0.000188 15 H 0.004629 0.000484 -0.042175 0.004862 0.000003 0.000000 16 H -0.041241 0.004346 0.002917 0.000969 0.000000 0.000000 17 H 0.357667 -0.035632 0.000985 0.002769 -0.000010 0.000000 18 H -0.044136 0.355539 0.004481 -0.040856 0.006186 -0.000010 13 14 15 16 17 18 1 C 0.004346 0.000484 -0.000187 0.000010 -0.000188 -0.008082 2 C -0.041241 0.004629 0.000013 0.000000 0.000003 0.000200 3 C 0.356193 -0.047343 0.000173 0.000003 0.000000 0.000011 4 C -0.038801 0.351513 -0.009032 -0.000192 0.000010 -0.000175 5 C -0.000192 -0.009032 0.351513 -0.038801 0.004235 0.000543 6 C 0.000003 0.000173 -0.047343 0.356193 -0.041649 0.004432 7 C 0.000000 0.000013 0.004629 -0.041241 0.357667 -0.044136 8 C 0.000010 -0.000187 0.000484 0.004346 -0.035632 0.355539 9 C 0.002917 -0.042175 -0.042175 0.002917 0.000985 0.004481 10 C 0.000969 0.004862 0.004862 0.000969 0.002769 -0.040856 11 H -0.000185 0.000020 0.000003 0.000000 -0.000010 0.006186 12 H -0.004880 -0.000188 0.000000 0.000000 0.000000 -0.000010 13 H 0.602597 -0.005680 -0.000011 0.000000 0.000000 0.000000 14 H -0.005680 0.618127 0.006841 -0.000011 0.000000 0.000003 15 H -0.000011 0.006841 0.618127 -0.005680 -0.000188 0.000020 16 H 0.000000 -0.000011 -0.005680 0.602596 -0.004880 -0.000185 17 H 0.000000 0.000000 -0.000188 -0.004880 0.587086 -0.005275 18 H 0.000000 0.000003 0.000020 -0.000185 -0.005275 0.587283 Mulliken atomic charges: 1 1 C -0.189680 2 C -0.135939 3 C -0.134064 4 C -0.191732 5 C -0.191732 6 C -0.134064 7 C -0.135940 8 C -0.189679 9 C 0.137190 10 C 0.131645 11 H 0.140022 12 H 0.135067 13 H 0.123955 14 H 0.117953 15 H 0.117953 16 H 0.123955 17 H 0.135067 18 H 0.140022 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049658 2 C -0.000872 3 C -0.010109 4 C -0.073780 5 C -0.073780 6 C -0.010109 7 C -0.000872 8 C -0.049657 9 C 0.137190 10 C 0.131645 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.005679 2 C -0.022016 3 C -0.013950 4 C -0.010166 5 C -0.010165 6 C -0.013950 7 C -0.022016 8 C -0.005679 9 C -0.007975 10 C -0.001541 11 H 0.023546 12 H 0.017783 13 H 0.008320 14 H 0.006920 15 H 0.006920 16 H 0.008320 17 H 0.017782 18 H 0.023547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017867 2 C -0.004233 3 C -0.005630 4 C -0.003246 5 C -0.003245 6 C -0.005630 7 C -0.004234 8 C 0.017867 9 C -0.007975 10 C -0.001541 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5302 Z= 0.0000 Tot= 0.5302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6701 YY= -51.0502 ZZ= -62.1900 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9667 YY= 3.5865 ZZ= -7.5532 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.3317 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.0201 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3057 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.1622 YYYY= -480.0288 ZZZZ= -64.5520 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3438 XXZZ= -230.4984 YYZZ= -106.8976 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655838D+02 E-N=-1.807584436059D+03 KE= 3.821008801457D+02 Exact polarizability: 153.630 0.000 110.401 -0.012 -0.002 32.656 Approx polarizability: 265.227 0.000 197.767 -0.021 -0.004 50.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087123 0.000299452 0.000000252 2 6 0.000235723 -0.000037762 -0.000001461 3 6 -0.000294170 0.000167790 0.000001057 4 6 -0.000023972 0.000264238 -0.000000069 5 6 0.000024821 0.000263699 0.000000068 6 6 0.000293640 0.000168972 0.000000440 7 6 -0.000236627 -0.000037446 -0.000000919 8 6 0.000088124 0.000298999 0.000000812 9 6 -0.000000328 -0.000374644 -0.000000560 10 6 -0.000000102 -0.000251699 0.000000198 11 1 0.000159954 -0.000150215 0.000000142 12 1 -0.000133640 0.000120962 0.000000248 13 1 0.000170162 -0.000069415 -0.000000009 14 1 0.000033228 -0.000281830 -0.000000081 15 1 -0.000033110 -0.000281810 -0.000000029 16 1 -0.000170309 -0.000069834 0.000000015 17 1 0.000133728 0.000120606 -0.000000028 18 1 -0.000159999 -0.000150064 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374644 RMS 0.000153505 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655838 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) = -385.892787384 A.U. after 7 cycles Convg = 0.6896D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11914381D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19547 -10.19505 -10.18959 -10.18959 -10.18921 Alpha occ. eigenvalues -- -10.18921 -10.18861 -10.18860 -10.18853 -10.18852 Alpha occ. eigenvalues -- -0.86860 -0.81613 -0.76909 -0.73651 -0.71500 Alpha occ. eigenvalues -- -0.62197 -0.60731 -0.59232 -0.51083 -0.50815 Alpha occ. eigenvalues -- -0.48967 -0.44601 -0.43621 -0.41479 -0.41187 Alpha occ. eigenvalues -- -0.39826 -0.38545 -0.36660 -0.33560 -0.32796 Alpha occ. eigenvalues -- -0.32307 -0.28119 -0.24023 -0.21270 Alpha virt. eigenvalues -- -0.03522 -0.00538 0.03590 0.09506 0.10301 Alpha virt. eigenvalues -- 0.11306 0.12174 0.16601 0.16785 0.17457 Alpha virt. eigenvalues -- 0.18286 0.20405 0.20605 0.24694 0.28433 Alpha virt. eigenvalues -- 0.30829 0.31158 0.32591 0.32915 0.36147 Alpha virt. eigenvalues -- 0.47202 0.49458 0.51380 0.52211 0.52747 Alpha virt. eigenvalues -- 0.52782 0.54823 0.56314 0.57082 0.58433 Alpha virt. eigenvalues -- 0.59193 0.60911 0.61158 0.61338 0.61621 Alpha virt. eigenvalues -- 0.61815 0.62694 0.62917 0.63834 0.67393 Alpha virt. eigenvalues -- 0.69097 0.69297 0.75735 0.82640 0.82787 Alpha virt. eigenvalues -- 0.83558 0.83752 0.83795 0.85413 0.85690 Alpha virt. eigenvalues -- 0.89980 0.90148 0.92596 0.94397 0.94542 Alpha virt. eigenvalues -- 0.98622 1.00115 1.05261 1.05802 1.06853 Alpha virt. eigenvalues -- 1.08739 1.15293 1.19496 1.19864 1.24382 Alpha virt. eigenvalues -- 1.25679 1.27684 1.31535 1.39163 1.41397 Alpha virt. eigenvalues -- 1.44457 1.45743 1.46016 1.48981 1.49045 Alpha virt. eigenvalues -- 1.49484 1.50047 1.50978 1.53139 1.72519 Alpha virt. eigenvalues -- 1.77115 1.77764 1.85750 1.89438 1.89883 Alpha virt. eigenvalues -- 1.90998 1.93037 1.94790 1.94909 1.95416 Alpha virt. eigenvalues -- 1.99529 2.03076 2.04897 2.12406 2.14698 Alpha virt. eigenvalues -- 2.16107 2.19882 2.20271 2.20743 2.27994 Alpha virt. eigenvalues -- 2.28131 2.30177 2.32961 2.33722 2.37853 Alpha virt. eigenvalues -- 2.41926 2.60938 2.61468 2.61739 2.61876 Alpha virt. eigenvalues -- 2.64139 2.67343 2.72026 2.75211 2.78190 Alpha virt. eigenvalues -- 2.83332 2.85689 2.87687 2.94040 3.09746 Alpha virt. eigenvalues -- 3.35230 3.47482 4.08129 4.09385 4.11869 Alpha virt. eigenvalues -- 4.12128 4.15074 4.26180 4.34992 4.40004 Alpha virt. eigenvalues -- 4.51638 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100481 0.520438 -0.020749 -0.068750 0.014554 -0.000550 2 C 0.520438 4.900105 0.496296 -0.020749 -0.000550 0.000055 3 C -0.020749 0.496296 4.900105 0.520439 0.008137 -0.000355 4 C -0.068750 -0.020749 0.520439 5.100482 -0.089589 0.008137 5 C 0.014554 -0.000550 0.008137 -0.089589 5.100482 0.520439 6 C -0.000550 0.000055 -0.000355 0.008137 0.520439 4.900106 7 C 0.008137 -0.000355 0.000055 -0.000550 -0.020749 0.496296 8 C -0.089588 0.008137 -0.000550 0.014554 -0.068750 -0.020749 9 C -0.031492 -0.038499 -0.004378 0.445939 0.445938 -0.004379 10 C 0.445939 -0.004379 -0.038499 -0.031492 -0.031492 -0.038499 11 H 0.353655 -0.045713 0.004529 0.000515 -0.000181 0.000012 12 H -0.037199 0.356961 -0.041455 0.004290 0.000010 0.000000 13 H 0.004290 -0.041455 0.356961 -0.037200 -0.000190 0.000003 14 H 0.000515 0.004529 -0.045713 0.353655 -0.008543 0.000187 15 H -0.000181 0.000012 0.000187 -0.008543 0.353655 -0.045713 16 H 0.000010 0.000000 0.000003 -0.000190 -0.037200 0.356961 17 H -0.000190 0.000003 0.000000 0.000010 0.004290 -0.041455 18 H -0.008543 0.000187 0.000012 -0.000181 0.000515 0.004529 7 8 9 10 11 12 1 C 0.008137 -0.089588 -0.031492 0.445939 0.353655 -0.037199 2 C -0.000355 0.008137 -0.038499 -0.004379 -0.045713 0.356961 3 C 0.000055 -0.000550 -0.004378 -0.038499 0.004529 -0.041455 4 C -0.000550 0.014554 0.445939 -0.031492 0.000515 0.004290 5 C -0.020749 -0.068750 0.445938 -0.031492 -0.000181 0.000010 6 C 0.496296 -0.020749 -0.004379 -0.038499 0.000012 0.000000 7 C 4.900106 0.520439 -0.038499 -0.004378 0.000187 0.000003 8 C 0.520439 5.100479 -0.031492 0.445938 -0.008543 -0.000190 9 C -0.038499 -0.031492 4.696192 0.492317 0.004667 0.000977 10 C -0.004378 0.445938 0.492317 4.696192 -0.041518 0.002842 11 H 0.000187 -0.008543 0.004667 -0.041518 0.602467 -0.005474 12 H 0.000003 -0.000190 0.000977 0.002842 -0.005474 0.594785 13 H 0.000000 0.000010 0.002842 0.000977 -0.000187 -0.004879 14 H 0.000012 -0.000181 -0.041518 0.004667 0.000020 -0.000187 15 H 0.004529 0.000515 -0.041518 0.004667 0.000003 0.000000 16 H -0.041455 0.004290 0.002842 0.000977 0.000000 0.000000 17 H 0.356961 -0.037200 0.000977 0.002842 -0.000011 0.000000 18 H -0.045713 0.353655 0.004667 -0.041518 0.006506 -0.000011 13 14 15 16 17 18 1 C 0.004290 0.000515 -0.000181 0.000010 -0.000190 -0.008543 2 C -0.041455 0.004529 0.000012 0.000000 0.000003 0.000187 3 C 0.356961 -0.045713 0.000187 0.000003 0.000000 0.000012 4 C -0.037200 0.353655 -0.008543 -0.000190 0.000010 -0.000181 5 C -0.000190 -0.008543 0.353655 -0.037200 0.004290 0.000515 6 C 0.000003 0.000187 -0.045713 0.356961 -0.041455 0.004529 7 C 0.000000 0.000012 0.004529 -0.041455 0.356961 -0.045713 8 C 0.000010 -0.000181 0.000515 0.004290 -0.037200 0.353655 9 C 0.002842 -0.041518 -0.041518 0.002842 0.000977 0.004667 10 C 0.000977 0.004667 0.004667 0.000977 0.002842 -0.041518 11 H -0.000187 0.000020 0.000003 0.000000 -0.000011 0.006506 12 H -0.004879 -0.000187 0.000000 0.000000 0.000000 -0.000011 13 H 0.594785 -0.005474 -0.000011 0.000000 0.000000 0.000000 14 H -0.005474 0.602468 0.006506 -0.000011 0.000000 0.000003 15 H -0.000011 0.006506 0.602469 -0.005474 -0.000187 0.000020 16 H 0.000000 -0.000011 -0.005474 0.594788 -0.004879 -0.000187 17 H 0.000000 0.000000 -0.000187 -0.004879 0.594788 -0.005474 18 H 0.000000 0.000003 0.000020 -0.000187 -0.005474 0.602468 Mulliken atomic charges: 1 1 C -0.190775 2 C -0.135024 3 C -0.135024 4 C -0.190776 5 C -0.190776 6 C -0.135023 7 C -0.135024 8 C -0.190774 9 C 0.134419 10 C 0.134418 11 H 0.129065 12 H 0.129526 13 H 0.129526 14 H 0.129065 15 H 0.129064 16 H 0.129524 17 H 0.129524 18 H 0.129065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061710 2 C -0.005498 3 C -0.005498 4 C -0.061711 5 C -0.061711 6 C -0.005500 7 C -0.005501 8 C -0.061709 9 C 0.134419 10 C 0.134418 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.007964 2 C -0.017998 3 C -0.017998 4 C -0.007965 5 C -0.007963 6 C -0.018000 7 C -0.017999 8 C -0.007963 9 C -0.004748 10 C -0.004748 11 H 0.015279 12 H 0.013060 13 H 0.013059 14 H 0.015278 15 H 0.015278 16 H 0.013057 17 H 0.013057 18 H 0.015278 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007314 2 C -0.004939 3 C -0.004939 4 C 0.007313 5 C 0.007315 6 C -0.004942 7 C -0.004942 8 C 0.007315 9 C -0.004748 10 C -0.004748 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.1569 Tot= 0.1569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6694 YY= -51.0456 ZZ= -62.1900 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9656 YY= 3.5894 ZZ= -7.5550 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0001 ZZZ= -0.1902 XYY= 0.0001 XXY= 0.0000 XXZ= -0.6043 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.2786 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.1426 YYYY= -479.9635 ZZZZ= -64.5522 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3305 XXZZ= -230.4983 YYZZ= -106.8952 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655838D+02 E-N=-1.807584848115D+03 KE= 3.821008531285D+02 Exact polarizability: 153.630 0.000 110.391 -0.012 -0.002 32.656 Approx polarizability: 265.230 0.000 197.742 -0.021 -0.004 50.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049467 0.000017711 0.000252095 2 6 -0.000035338 -0.000092006 0.000220792 3 6 -0.000035828 0.000091439 0.000223258 4 6 -0.000049043 -0.000017631 0.000251784 5 6 0.000049911 -0.000018135 0.000251916 6 6 0.000035370 0.000092668 0.000222694 7 6 0.000034503 -0.000091737 0.000221285 8 6 0.000050488 0.000017224 0.000252656 9 6 -0.000000330 -0.000054781 -0.000101575 10 6 -0.000000101 0.000055312 -0.000100815 11 1 0.000096209 0.000048591 -0.000206195 12 1 0.000015322 0.000091322 -0.000216994 13 1 0.000015535 -0.000091065 -0.000217220 14 1 0.000096274 -0.000048578 -0.000206431 15 1 -0.000096175 -0.000048565 -0.000206367 16 1 -0.000015753 -0.000091515 -0.000217225 17 1 -0.000015304 0.000090997 -0.000217239 18 1 -0.000096273 0.000048749 -0.000206420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252656 RMS 0.000133860 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2174655838 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 457.2174655838 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) = -385.892787383 A.U. after 7 cycles Convg = 0.6940D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.11914380D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19547 -10.19505 -10.18959 -10.18959 -10.18921 Alpha occ. eigenvalues -- -10.18921 -10.18861 -10.18860 -10.18853 -10.18852 Alpha occ. eigenvalues -- -0.86860 -0.81613 -0.76909 -0.73651 -0.71500 Alpha occ. eigenvalues -- -0.62197 -0.60731 -0.59232 -0.51083 -0.50815 Alpha occ. eigenvalues -- -0.48967 -0.44601 -0.43621 -0.41479 -0.41187 Alpha occ. eigenvalues -- -0.39826 -0.38545 -0.36660 -0.33560 -0.32796 Alpha occ. eigenvalues -- -0.32307 -0.28119 -0.24023 -0.21270 Alpha virt. eigenvalues -- -0.03522 -0.00538 0.03590 0.09506 0.10301 Alpha virt. eigenvalues -- 0.11306 0.12174 0.16601 0.16785 0.17457 Alpha virt. eigenvalues -- 0.18286 0.20405 0.20605 0.24694 0.28433 Alpha virt. eigenvalues -- 0.30829 0.31158 0.32591 0.32915 0.36147 Alpha virt. eigenvalues -- 0.47202 0.49458 0.51380 0.52211 0.52747 Alpha virt. eigenvalues -- 0.52782 0.54823 0.56314 0.57082 0.58433 Alpha virt. eigenvalues -- 0.59193 0.60911 0.61158 0.61338 0.61621 Alpha virt. eigenvalues -- 0.61815 0.62694 0.62917 0.63834 0.67393 Alpha virt. eigenvalues -- 0.69097 0.69297 0.75735 0.82640 0.82787 Alpha virt. eigenvalues -- 0.83558 0.83752 0.83795 0.85413 0.85690 Alpha virt. eigenvalues -- 0.89980 0.90148 0.92596 0.94397 0.94542 Alpha virt. eigenvalues -- 0.98622 1.00115 1.05261 1.05802 1.06853 Alpha virt. eigenvalues -- 1.08739 1.15293 1.19496 1.19864 1.24382 Alpha virt. eigenvalues -- 1.25679 1.27684 1.31535 1.39163 1.41397 Alpha virt. eigenvalues -- 1.44457 1.45743 1.46016 1.48981 1.49045 Alpha virt. eigenvalues -- 1.49484 1.50047 1.50978 1.53139 1.72519 Alpha virt. eigenvalues -- 1.77115 1.77764 1.85750 1.89438 1.89883 Alpha virt. eigenvalues -- 1.90998 1.93037 1.94790 1.94909 1.95416 Alpha virt. eigenvalues -- 1.99529 2.03076 2.04897 2.12406 2.14698 Alpha virt. eigenvalues -- 2.16107 2.19882 2.20271 2.20743 2.27994 Alpha virt. eigenvalues -- 2.28130 2.30177 2.32961 2.33722 2.37853 Alpha virt. eigenvalues -- 2.41926 2.60938 2.61468 2.61739 2.61876 Alpha virt. eigenvalues -- 2.64139 2.67343 2.72026 2.75211 2.78190 Alpha virt. eigenvalues -- 2.83332 2.85689 2.87687 2.94040 3.09746 Alpha virt. eigenvalues -- 3.35230 3.47482 4.08129 4.09385 4.11869 Alpha virt. eigenvalues -- 4.12128 4.15074 4.26180 4.34992 4.40004 Alpha virt. eigenvalues -- 4.51638 4.80061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100482 0.520439 -0.020749 -0.068750 0.014554 -0.000550 2 C 0.520439 4.900106 0.496296 -0.020749 -0.000550 0.000055 3 C -0.020749 0.496296 4.900106 0.520438 0.008137 -0.000355 4 C -0.068750 -0.020749 0.520438 5.100481 -0.089588 0.008137 5 C 0.014554 -0.000550 0.008137 -0.089588 5.100481 0.520439 6 C -0.000550 0.000055 -0.000355 0.008137 0.520439 4.900105 7 C 0.008137 -0.000355 0.000055 -0.000550 -0.020749 0.496296 8 C -0.089588 0.008137 -0.000550 0.014554 -0.068750 -0.020749 9 C -0.031492 -0.038499 -0.004379 0.445939 0.445938 -0.004379 10 C 0.445938 -0.004379 -0.038499 -0.031492 -0.031492 -0.038499 11 H 0.353655 -0.045713 0.004529 0.000515 -0.000181 0.000012 12 H -0.037200 0.356961 -0.041455 0.004290 0.000010 0.000000 13 H 0.004290 -0.041455 0.356961 -0.037200 -0.000190 0.000003 14 H 0.000515 0.004529 -0.045713 0.353655 -0.008543 0.000187 15 H -0.000181 0.000012 0.000187 -0.008543 0.353655 -0.045713 16 H 0.000010 0.000000 0.000003 -0.000190 -0.037200 0.356961 17 H -0.000190 0.000003 0.000000 0.000010 0.004290 -0.041455 18 H -0.008543 0.000187 0.000012 -0.000181 0.000515 0.004529 7 8 9 10 11 12 1 C 0.008137 -0.089588 -0.031492 0.445938 0.353655 -0.037200 2 C -0.000355 0.008137 -0.038499 -0.004379 -0.045713 0.356961 3 C 0.000055 -0.000550 -0.004379 -0.038499 0.004529 -0.041455 4 C -0.000550 0.014554 0.445939 -0.031492 0.000515 0.004290 5 C -0.020749 -0.068750 0.445938 -0.031492 -0.000181 0.000010 6 C 0.496296 -0.020749 -0.004379 -0.038499 0.000012 0.000000 7 C 4.900105 0.520439 -0.038499 -0.004378 0.000187 0.000003 8 C 0.520439 5.100481 -0.031492 0.445938 -0.008543 -0.000190 9 C -0.038499 -0.031492 4.696191 0.492317 0.004667 0.000977 10 C -0.004378 0.445938 0.492317 4.696193 -0.041518 0.002842 11 H 0.000187 -0.008543 0.004667 -0.041518 0.602469 -0.005474 12 H 0.000003 -0.000190 0.000977 0.002842 -0.005474 0.594788 13 H 0.000000 0.000010 0.002842 0.000977 -0.000187 -0.004879 14 H 0.000012 -0.000181 -0.041518 0.004667 0.000020 -0.000187 15 H 0.004529 0.000515 -0.041518 0.004667 0.000003 0.000000 16 H -0.041455 0.004290 0.002842 0.000977 0.000000 0.000000 17 H 0.356961 -0.037200 0.000977 0.002842 -0.000011 0.000000 18 H -0.045713 0.353655 0.004667 -0.041518 0.006506 -0.000011 13 14 15 16 17 18 1 C 0.004290 0.000515 -0.000181 0.000010 -0.000190 -0.008543 2 C -0.041455 0.004529 0.000012 0.000000 0.000003 0.000187 3 C 0.356961 -0.045713 0.000187 0.000003 0.000000 0.000012 4 C -0.037200 0.353655 -0.008543 -0.000190 0.000010 -0.000181 5 C -0.000190 -0.008543 0.353655 -0.037200 0.004290 0.000515 6 C 0.000003 0.000187 -0.045713 0.356961 -0.041455 0.004529 7 C 0.000000 0.000012 0.004529 -0.041455 0.356961 -0.045713 8 C 0.000010 -0.000181 0.000515 0.004290 -0.037200 0.353655 9 C 0.002842 -0.041518 -0.041518 0.002842 0.000977 0.004667 10 C 0.000977 0.004667 0.004667 0.000977 0.002842 -0.041518 11 H -0.000187 0.000020 0.000003 0.000000 -0.000011 0.006506 12 H -0.004879 -0.000187 0.000000 0.000000 0.000000 -0.000011 13 H 0.594788 -0.005474 -0.000011 0.000000 0.000000 0.000000 14 H -0.005474 0.602468 0.006506 -0.000011 0.000000 0.000003 15 H -0.000011 0.006506 0.602467 -0.005474 -0.000187 0.000020 16 H 0.000000 -0.000011 -0.005474 0.594785 -0.004879 -0.000187 17 H 0.000000 0.000000 -0.000187 -0.004879 0.594785 -0.005474 18 H 0.000000 0.000003 0.000020 -0.000187 -0.005474 0.602468 Mulliken atomic charges: 1 1 C -0.190776 2 C -0.135023 3 C -0.135024 4 C -0.190775 5 C -0.190775 6 C -0.135023 7 C -0.135024 8 C -0.190775 9 C 0.134419 10 C 0.134418 11 H 0.129064 12 H 0.129523 13 H 0.129524 14 H 0.129065 15 H 0.129065 16 H 0.129526 17 H 0.129526 18 H 0.129065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.061711 2 C -0.005500 3 C -0.005500 4 C -0.061710 5 C -0.061710 6 C -0.005497 7 C -0.005498 8 C -0.061710 9 C 0.134419 10 C 0.134418 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.007964 2 C -0.017999 3 C -0.018000 4 C -0.007963 5 C -0.007964 6 C -0.017999 7 C -0.017998 8 C -0.007965 9 C -0.004748 10 C -0.004748 11 H 0.015278 12 H 0.013057 13 H 0.013057 14 H 0.015278 15 H 0.015278 16 H 0.013060 17 H 0.013059 18 H 0.015279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007314 2 C -0.004942 3 C -0.004943 4 C 0.007315 5 C 0.007315 6 C -0.004939 7 C -0.004939 8 C 0.007313 9 C -0.004748 10 C -0.004748 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.1569 Tot= 0.1569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6694 YY= -51.0456 ZZ= -62.1900 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9656 YY= 3.5894 ZZ= -7.5550 XY= 0.0000 XZ= -0.0011 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0001 ZZZ= 0.1902 XYY= -0.0001 XXY= -0.0001 XXZ= 0.6044 XZZ= -0.0002 YZZ= 0.0000 YYZ= 0.2786 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.1426 YYYY= -479.9635 ZZZZ= -64.5522 XXXY= 0.0001 XXXZ= 0.0375 YYYX= 0.0000 YYYZ= 0.0042 ZZZX= 0.0611 ZZZY= 0.0068 XXYY= -264.3305 XXZZ= -230.4983 YYZZ= -106.8952 XXYZ= 0.0010 YYXZ= 0.0153 ZZXY= 0.0000 N-N= 4.572174655838D+02 E-N=-1.807584848286D+03 KE= 3.821008531405D+02 Exact polarizability: 153.630 0.000 110.391 -0.012 -0.002 32.656 Approx polarizability: 265.230 0.000 197.742 -0.021 -0.004 50.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049454 0.000017688 -0.000251576 2 6 -0.000035369 -0.000092107 -0.000223647 3 6 -0.000035931 0.000091430 -0.000221182 4 6 -0.000049096 -0.000017578 -0.000251887 5 6 0.000049921 -0.000018154 -0.000251754 6 6 0.000035333 0.000092565 -0.000221745 7 6 0.000034400 -0.000091744 -0.000223154 8 6 0.000050432 0.000017271 -0.000251014 9 6 -0.000000328 -0.000054846 0.000100435 10 6 -0.000000102 0.000055252 0.000101194 11 1 0.000096220 0.000048653 0.000206470 12 1 0.000015398 0.000091370 0.000217447 13 1 0.000015598 -0.000091077 0.000217221 14 1 0.000096301 -0.000048534 0.000206234 15 1 -0.000096162 -0.000048505 0.000206298 16 1 -0.000015674 -0.000091466 0.000217216 17 1 -0.000015239 0.000090985 0.000217201 18 1 -0.000096246 0.000048795 0.000206245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251887 RMS 0.000133832 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 8.0559903155D-04 Isotropic polarizability= 98.90 Bohr**3. 1 2 3 1 0.153641D+03 2 -0.102861D-04 0.110394D+03 3 -0.117107D-01 -0.246565D-02 0.326556D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.9882428677D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 22 D= 6.3567530544D-03 Max difference in off-diagonal hyperpolarizabilities= 2.0823530101D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.188861D-03 K= 2 block: 1 2 1 -0.166657D-04 2 0.457950D-05 -0.408179D-04 K= 3 block: 1 2 3 1 0.277390D-03 2 0.243591D-04 -0.175372D-03 3 -0.358064D-05 0.000000D+00 0.267036D-05 Full mass-weighted force constant matrix: Low frequencies --- -5.3198 0.0005 0.0006 0.0007 11.5533 12.1353 Low frequencies --- 176.6554 189.7558 363.9792 Diagonal vibrational polarizability: 0.6257726 0.7453853 6.6013105 Diagonal vibrational hyperpolarizability: 0.0000524 0.0000188 0.0003979 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 -- 176.6554 189.7558 363.9792 Red. masses -- 4.1718 3.4425 3.8437 Frc consts -- 0.0767 0.0730 0.3000 IR Inten -- 1.5806 0.0000 1.2058 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7497 0.5212 0.7500 Depolar (U) -- 0.8569 0.6853 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.18 -0.13 -0.05 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.15 -0.05 0.14 0.00 3 6 0.00 0.00 0.19 0.00 0.00 -0.15 0.05 0.14 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 -0.18 0.13 -0.05 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.18 -0.13 -0.05 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.15 -0.05 0.14 0.00 7 6 0.00 0.00 0.19 0.00 0.00 -0.15 0.05 0.14 0.00 8 6 0.00 0.00 -0.10 0.00 0.00 -0.18 0.13 -0.05 0.00 9 6 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 -0.22 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 -0.22 0.00 11 1 0.00 0.00 -0.10 0.00 0.00 0.33 -0.34 -0.05 0.00 12 1 0.00 0.00 0.41 0.00 0.00 0.29 -0.10 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.29 0.10 0.24 0.00 14 1 0.00 0.00 -0.10 0.00 0.00 -0.33 0.34 -0.05 0.00 15 1 0.00 0.00 -0.10 0.00 0.00 0.33 -0.34 -0.05 0.00 16 1 0.00 0.00 0.41 0.00 0.00 0.29 -0.10 0.24 0.00 17 1 0.00 0.00 0.41 0.00 0.00 -0.29 0.10 0.24 0.00 18 1 0.00 0.00 -0.10 0.00 0.00 -0.33 0.34 -0.05 0.00 4 5 6 A A A Frequencies -- 397.1944 481.4381 492.4028 Red. masses -- 3.2556 3.3867 2.5603 Frc consts -- 0.3026 0.4625 0.3657 IR Inten -- 0.0000 0.0000 12.2733 Raman Activ -- 3.7294 0.6038 0.0000 Depolar (P) -- 0.7500 0.7500 0.4511 Depolar (U) -- 0.8571 0.8571 0.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.11 2 6 0.00 0.00 -0.10 0.00 0.00 0.18 0.00 0.00 0.05 3 6 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 0.06 4 6 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 -0.11 5 6 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.11 6 6 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 0.06 7 6 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 0.05 8 6 0.00 0.00 -0.20 0.00 0.00 -0.08 0.00 0.00 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.20 10 6 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.20 11 1 0.00 0.00 0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 12 1 0.00 0.00 -0.19 0.00 0.00 0.44 0.00 0.00 -0.07 13 1 0.00 0.00 -0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 14 1 0.00 0.00 0.40 0.00 0.00 0.01 0.00 0.00 -0.46 15 1 0.00 0.00 -0.40 0.00 0.00 0.01 0.00 0.00 -0.46 16 1 0.00 0.00 0.19 0.00 0.00 -0.44 0.00 0.00 -0.07 17 1 0.00 0.00 0.19 0.00 0.00 0.44 0.00 0.00 -0.07 18 1 0.00 0.00 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.46 7 8 9 A A A Frequencies -- 518.2048 520.6389 633.3903 Red. masses -- 7.1000 6.6077 3.6263 Frc consts -- 1.1233 1.0553 0.8572 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 8.0392 15.1924 0.0000 Depolar (P) -- 0.7500 0.3193 0.4366 Depolar (U) -- 0.8571 0.4840 0.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.14 0.00 0.17 -0.12 0.00 0.00 0.00 0.16 2 6 0.19 0.15 0.00 0.29 0.00 0.00 0.00 0.00 -0.18 3 6 -0.19 0.15 0.00 0.29 0.00 0.00 0.00 0.00 0.18 4 6 -0.20 0.14 0.00 0.17 0.12 0.00 0.00 0.00 -0.16 5 6 -0.20 -0.14 0.00 -0.17 0.12 0.00 0.00 0.00 0.16 6 6 -0.19 -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 -0.18 7 6 0.19 -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 0.18 8 6 0.20 -0.14 0.00 -0.17 -0.12 0.00 0.00 0.00 -0.16 9 6 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.07 0.14 0.00 0.21 -0.12 0.00 0.00 0.00 0.22 12 1 0.29 -0.04 0.00 0.23 0.11 0.00 0.00 0.00 -0.38 13 1 -0.29 -0.04 0.00 0.23 -0.11 0.00 0.00 0.00 0.38 14 1 -0.07 0.14 0.00 0.21 0.12 0.00 0.00 0.00 -0.22 15 1 -0.07 -0.14 0.00 -0.21 0.12 0.00 0.00 0.00 0.22 16 1 -0.29 0.04 0.00 -0.23 -0.11 0.00 0.00 0.00 -0.38 17 1 0.29 0.04 0.00 -0.23 0.11 0.00 0.00 0.00 0.38 18 1 0.07 -0.14 0.00 -0.21 -0.12 0.00 0.00 0.00 -0.22 10 11 12 A A A Frequencies -- 635.7959 734.5415 776.7378 Red. masses -- 6.4511 1.1441 4.5722 Frc consts -- 1.5365 0.3637 1.6253 IR Inten -- 3.4266 0.0000 0.0000 Raman Activ -- 0.0000 6.7902 35.4835 Depolar (P) -- 0.4504 0.7500 0.1029 Depolar (U) -- 0.6210 0.8571 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.29 0.00 0.00 0.00 -0.04 -0.11 -0.24 0.00 2 6 -0.13 0.03 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.00 3 6 -0.13 -0.03 0.00 0.00 0.00 -0.04 -0.03 0.02 0.00 4 6 0.04 -0.29 0.00 0.00 0.00 -0.04 -0.11 0.24 0.00 5 6 0.04 0.29 0.00 0.00 0.00 0.04 0.11 0.24 0.00 6 6 -0.13 0.03 0.00 0.00 0.00 0.04 0.03 0.02 0.00 7 6 -0.13 -0.03 0.00 0.00 0.00 0.04 0.03 -0.02 0.00 8 6 0.04 -0.29 0.00 0.00 0.00 0.04 0.11 -0.24 0.00 9 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 10 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 11 1 0.04 0.29 0.00 0.00 0.00 0.32 -0.26 -0.25 0.00 12 1 0.00 -0.19 0.00 0.00 0.00 0.38 -0.13 0.15 0.00 13 1 0.00 0.19 0.00 0.00 0.00 0.38 -0.13 -0.15 0.00 14 1 0.04 -0.29 0.00 0.00 0.00 0.32 -0.26 0.25 0.00 15 1 0.04 0.29 0.00 0.00 0.00 -0.32 0.26 0.25 0.00 16 1 0.00 -0.19 0.00 0.00 0.00 -0.38 0.13 -0.15 0.00 17 1 0.00 0.19 0.00 0.00 0.00 -0.38 0.13 0.15 0.00 18 1 0.04 -0.29 0.00 0.00 0.00 -0.32 0.26 -0.25 0.00 13 14 15 A A A Frequencies -- 785.4989 803.6911 808.2912 Red. masses -- 3.0700 1.3607 5.3922 Frc consts -- 1.1160 0.5178 2.0756 IR Inten -- 0.0000 90.5517 0.3333 Raman Activ -- 6.7946 0.0000 0.0000 Depolar (P) -- 0.7500 0.5884 0.5728 Depolar (U) -- 0.8571 0.7409 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.05 0.12 -0.05 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 0.05 0.25 0.12 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.05 -0.25 0.12 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.05 -0.12 -0.05 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.12 -0.05 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.05 0.25 0.12 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.05 -0.25 0.12 0.00 8 6 0.00 0.00 0.05 0.00 0.00 0.05 -0.12 -0.05 0.00 9 6 0.00 0.00 0.25 0.00 0.00 -0.08 0.00 -0.11 0.00 10 6 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 -0.11 0.00 11 1 0.00 0.00 0.45 0.00 0.00 -0.22 -0.06 -0.05 0.00 12 1 0.00 0.00 0.05 0.00 0.00 -0.44 0.37 -0.09 0.00 13 1 0.00 0.00 -0.05 0.00 0.00 -0.44 -0.37 -0.09 0.00 14 1 0.00 0.00 -0.45 0.00 0.00 -0.22 0.06 -0.05 0.00 15 1 0.00 0.00 -0.45 0.00 0.00 -0.22 -0.06 -0.05 0.00 16 1 0.00 0.00 -0.05 0.00 0.00 -0.44 0.37 -0.09 0.00 17 1 0.00 0.00 0.05 0.00 0.00 -0.44 -0.37 -0.09 0.00 18 1 0.00 0.00 0.45 0.00 0.00 -0.22 0.06 -0.05 0.00 16 17 18 A A A Frequencies -- 853.0020 900.4290 947.0950 Red. masses -- 1.2673 1.7365 1.2970 Frc consts -- 0.5433 0.8295 0.6854 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 5.8675 0.1635 Depolar (P) -- 0.0688 0.7500 0.7500 Depolar (U) -- 0.1287 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.06 2 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.05 3 6 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.05 4 6 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 5 6 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.06 6 6 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.05 7 6 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.05 8 6 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 11 1 0.00 0.00 0.42 0.00 0.00 -0.36 0.00 0.00 0.36 12 1 0.00 0.00 0.26 0.00 0.00 -0.32 0.00 0.00 -0.33 13 1 0.00 0.00 -0.26 0.00 0.00 0.32 0.00 0.00 -0.33 14 1 0.00 0.00 -0.42 0.00 0.00 0.36 0.00 0.00 0.36 15 1 0.00 0.00 0.42 0.00 0.00 0.36 0.00 0.00 -0.36 16 1 0.00 0.00 0.26 0.00 0.00 0.32 0.00 0.00 0.33 17 1 0.00 0.00 -0.26 0.00 0.00 -0.32 0.00 0.00 0.33 18 1 0.00 0.00 -0.42 0.00 0.00 -0.36 0.00 0.00 -0.36 19 20 21 A A A Frequencies -- 949.5423 963.6193 985.1572 Red. masses -- 5.1992 1.3723 1.2565 Frc consts -- 2.7619 0.7508 0.7185 IR Inten -- 0.0000 3.5659 0.0000 Raman Activ -- 0.0015 0.0000 0.0000 Depolar (P) -- 0.7500 0.1513 0.3024 Depolar (U) -- 0.8571 0.2628 0.4644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.00 0.00 0.00 0.07 0.00 0.00 -0.04 2 6 -0.15 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 3 6 0.15 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 4 6 -0.02 0.24 0.00 0.00 0.00 0.07 0.00 0.00 0.04 5 6 -0.02 -0.24 0.00 0.00 0.00 0.07 0.00 0.00 -0.04 6 6 0.15 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 7 6 -0.15 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 8 6 0.02 -0.24 0.00 0.00 0.00 0.07 0.00 0.00 0.04 9 6 -0.06 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 10 6 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.23 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.28 12 1 -0.11 -0.18 0.00 0.00 0.00 0.28 0.00 0.00 -0.40 13 1 0.11 -0.18 0.00 0.00 0.00 0.28 0.00 0.00 0.40 14 1 -0.23 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.28 15 1 -0.23 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 0.28 16 1 0.11 0.18 0.00 0.00 0.00 0.28 0.00 0.00 -0.40 17 1 -0.11 0.18 0.00 0.00 0.00 0.28 0.00 0.00 0.40 18 1 0.23 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.28 22 23 24 A A A Frequencies -- 993.9175 1044.8503 1055.7651 Red. masses -- 1.2836 2.6421 2.1350 Frc consts -- 0.7471 1.6994 1.4021 IR Inten -- 0.0000 4.5878 0.0000 Raman Activ -- 0.0211 0.0000 27.4792 Depolar (P) -- 0.7500 0.1546 0.1259 Depolar (U) -- 0.8571 0.2678 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.07 0.00 0.05 -0.06 0.00 2 6 0.00 0.00 -0.06 0.10 0.13 0.00 -0.07 -0.12 0.00 3 6 0.00 0.00 0.06 0.10 -0.13 0.00 -0.07 0.12 0.00 4 6 0.00 0.00 -0.05 -0.04 -0.07 0.00 0.05 0.06 0.00 5 6 0.00 0.00 -0.05 -0.04 0.07 0.00 -0.05 0.06 0.00 6 6 0.00 0.00 0.06 0.10 0.13 0.00 0.07 0.12 0.00 7 6 0.00 0.00 -0.06 0.10 -0.13 0.00 0.07 -0.12 0.00 8 6 0.00 0.00 0.05 -0.04 -0.07 0.00 -0.05 -0.06 0.00 9 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.04 0.00 10 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.04 0.00 11 1 0.00 0.00 -0.30 -0.32 0.08 0.00 0.39 -0.07 0.00 12 1 0.00 0.00 0.39 0.01 0.32 0.00 0.00 -0.26 0.00 13 1 0.00 0.00 -0.39 0.01 -0.32 0.00 0.00 0.26 0.00 14 1 0.00 0.00 0.30 -0.32 -0.08 0.00 0.39 0.07 0.00 15 1 0.00 0.00 0.30 -0.32 0.08 0.00 -0.39 0.07 0.00 16 1 0.00 0.00 -0.39 0.01 0.32 0.00 0.00 0.26 0.00 17 1 0.00 0.00 0.39 0.01 -0.32 0.00 0.00 -0.26 0.00 18 1 0.00 0.00 -0.30 -0.32 -0.08 0.00 -0.39 -0.07 0.00 25 26 27 A A A Frequencies -- 1157.2382 1181.1763 1183.8695 Red. masses -- 1.7429 1.2802 1.2294 Frc consts -- 1.3752 1.0524 1.0152 IR Inten -- 3.1691 0.0000 0.7180 Raman Activ -- 0.0000 11.9304 0.0000 Depolar (P) -- 0.7222 0.7500 0.7334 Depolar (U) -- 0.8387 0.8571 0.8462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.00 -0.05 0.03 0.00 -0.04 0.00 0.00 2 6 0.00 -0.04 0.00 0.04 -0.02 0.00 0.03 -0.04 0.00 3 6 0.00 -0.04 0.00 -0.04 -0.02 0.00 0.03 0.04 0.00 4 6 0.02 0.10 0.00 0.05 0.03 0.00 -0.04 0.00 0.00 5 6 -0.02 0.10 0.00 0.05 -0.03 0.00 -0.04 0.00 0.00 6 6 0.00 -0.04 0.00 -0.04 0.02 0.00 0.03 -0.04 0.00 7 6 0.00 -0.04 0.00 0.04 0.02 0.00 0.03 0.04 0.00 8 6 0.02 0.10 0.00 -0.05 -0.03 0.00 -0.04 0.00 0.00 9 6 0.00 -0.09 0.00 0.05 0.00 0.00 0.05 0.00 0.00 10 6 0.00 -0.09 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 11 1 -0.26 0.11 0.00 -0.31 0.04 0.00 -0.36 -0.01 0.00 12 1 0.18 -0.35 0.00 0.21 -0.32 0.00 0.17 -0.29 0.00 13 1 -0.18 -0.35 0.00 -0.21 -0.32 0.00 0.17 0.29 0.00 14 1 0.26 0.11 0.00 0.31 0.04 0.00 -0.36 0.01 0.00 15 1 -0.26 0.11 0.00 0.31 -0.04 0.00 -0.36 -0.01 0.00 16 1 0.18 -0.35 0.00 -0.21 0.32 0.00 0.17 -0.29 0.00 17 1 -0.18 -0.35 0.00 0.21 0.32 0.00 0.17 0.29 0.00 18 1 0.26 0.11 0.00 -0.31 -0.04 0.00 -0.36 0.01 0.00 28 29 30 A A A Frequencies -- 1193.9674 1243.7675 1277.5301 Red. masses -- 1.0770 2.0667 1.5762 Frc consts -- 0.9046 1.8837 1.5157 IR Inten -- 0.0000 0.9861 0.0000 Raman Activ -- 2.9132 0.0000 5.9815 Depolar (P) -- 0.7365 0.2239 0.7500 Depolar (U) -- 0.8482 0.3659 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.02 0.01 0.00 2 6 0.01 -0.02 0.00 -0.03 -0.02 0.00 0.03 0.03 0.00 3 6 0.01 0.02 0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 4 6 0.00 -0.01 0.00 -0.03 0.04 0.00 0.02 0.01 0.00 5 6 0.00 -0.01 0.00 -0.03 -0.04 0.00 0.02 -0.01 0.00 6 6 -0.01 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.03 0.00 7 6 -0.01 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.03 0.00 8 6 0.00 0.01 0.00 -0.03 0.04 0.00 -0.02 -0.01 0.00 9 6 0.00 0.04 0.00 0.20 0.00 0.00 0.14 0.00 0.00 10 6 0.00 -0.04 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 11 1 -0.25 0.01 0.00 -0.20 -0.05 0.00 0.45 0.02 0.00 12 1 0.22 -0.37 0.00 -0.25 0.35 0.00 0.13 -0.14 0.00 13 1 0.22 0.37 0.00 -0.25 -0.35 0.00 -0.13 -0.14 0.00 14 1 -0.25 -0.01 0.00 -0.20 0.05 0.00 -0.45 0.02 0.00 15 1 0.25 -0.01 0.00 -0.20 -0.05 0.00 -0.45 -0.02 0.00 16 1 -0.22 0.37 0.00 -0.25 0.35 0.00 -0.13 0.14 0.00 17 1 -0.22 -0.37 0.00 -0.25 -0.35 0.00 0.13 0.14 0.00 18 1 0.25 0.01 0.00 -0.20 0.05 0.00 0.45 -0.02 0.00 31 32 33 A A A Frequencies -- 1297.0506 1409.8796 1417.8494 Red. masses -- 1.7905 3.6383 8.5389 Frc consts -- 1.7748 4.2610 10.1138 IR Inten -- 7.9976 1.1922 0.0000 Raman Activ -- 0.0000 0.0000 142.1164 Depolar (P) -- 0.6706 0.1920 0.1960 Depolar (U) -- 0.8028 0.3222 0.3277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.17 -0.07 0.00 0.19 0.03 0.00 2 6 0.03 -0.01 0.00 -0.11 0.11 0.00 -0.12 0.15 0.00 3 6 -0.03 -0.01 0.00 -0.11 -0.11 0.00 -0.12 -0.15 0.00 4 6 0.04 -0.06 0.00 0.17 0.07 0.00 0.19 -0.03 0.00 5 6 -0.04 -0.06 0.00 0.17 -0.07 0.00 -0.19 -0.03 0.00 6 6 0.03 -0.01 0.00 -0.11 0.11 0.00 0.12 -0.15 0.00 7 6 -0.03 -0.01 0.00 -0.11 -0.11 0.00 0.12 0.15 0.00 8 6 0.04 -0.06 0.00 0.17 0.07 0.00 -0.19 0.03 0.00 9 6 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 0.44 0.00 10 6 0.00 0.16 0.00 -0.05 0.00 0.00 0.00 -0.44 0.00 11 1 -0.48 -0.06 0.00 -0.42 -0.08 0.00 0.28 0.02 0.00 12 1 0.04 -0.04 0.00 -0.01 -0.10 0.00 -0.01 -0.05 0.00 13 1 -0.04 -0.04 0.00 -0.01 0.10 0.00 -0.01 0.05 0.00 14 1 0.48 -0.06 0.00 -0.42 0.08 0.00 0.28 -0.02 0.00 15 1 -0.48 -0.06 0.00 -0.42 -0.08 0.00 -0.28 -0.02 0.00 16 1 0.04 -0.04 0.00 -0.01 -0.10 0.00 0.01 0.05 0.00 17 1 -0.04 -0.04 0.00 -0.01 0.10 0.00 0.01 -0.05 0.00 18 1 0.48 -0.06 0.00 -0.42 0.08 0.00 -0.28 0.02 0.00 34 35 36 A A A Frequencies -- 1431.0242 1506.3191 1509.2895 Red. masses -- 1.5981 2.3920 1.9107 Frc consts -- 1.9282 3.1978 2.5644 IR Inten -- 3.0182 0.0000 0.0000 Raman Activ -- 0.0000 3.8137 59.4958 Depolar (P) -- 0.1960 0.7500 0.3360 Depolar (U) -- 0.3277 0.8571 0.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 0.03 0.06 0.00 -0.12 -0.01 0.00 2 6 -0.02 0.06 0.00 0.10 -0.08 0.00 0.03 0.08 0.00 3 6 0.02 0.06 0.00 -0.10 -0.08 0.00 0.03 -0.08 0.00 4 6 0.08 -0.05 0.00 -0.03 0.06 0.00 -0.12 0.01 0.00 5 6 -0.08 -0.05 0.00 -0.03 -0.06 0.00 0.12 0.01 0.00 6 6 -0.02 0.06 0.00 -0.10 0.08 0.00 -0.03 -0.08 0.00 7 6 0.02 0.06 0.00 0.10 0.08 0.00 -0.03 0.08 0.00 8 6 0.08 -0.05 0.00 0.03 -0.06 0.00 0.12 -0.01 0.00 9 6 0.00 0.05 0.00 0.15 0.00 0.00 0.00 0.02 0.00 10 6 0.00 0.05 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 11 1 0.26 -0.05 0.00 -0.14 0.07 0.00 0.40 -0.01 0.00 12 1 0.21 -0.35 0.00 -0.17 0.40 0.00 0.19 -0.18 0.00 13 1 -0.21 -0.35 0.00 0.17 0.40 0.00 0.19 0.18 0.00 14 1 -0.26 -0.05 0.00 0.14 0.07 0.00 0.40 0.01 0.00 15 1 0.26 -0.05 0.00 0.14 -0.07 0.00 -0.40 0.01 0.00 16 1 0.21 -0.35 0.00 0.17 -0.40 0.00 -0.19 0.18 0.00 17 1 -0.21 -0.35 0.00 -0.17 -0.40 0.00 -0.19 -0.18 0.00 18 1 -0.26 -0.05 0.00 -0.14 -0.07 0.00 -0.40 -0.01 0.00 37 38 39 A A A Frequencies -- 1566.9886 1630.6801 1659.0752 Red. masses -- 3.2328 6.7905 4.8671 Frc consts -- 4.6769 10.6386 7.8931 IR Inten -- 7.2915 0.0000 4.9602 Raman Activ -- 0.0000 34.2078 0.0000 Depolar (P) -- 0.2466 0.6774 0.7399 Depolar (U) -- 0.3957 0.8077 0.8505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.00 -0.11 0.13 0.00 0.21 -0.06 0.00 2 6 -0.03 0.17 0.00 0.11 -0.23 0.00 -0.18 0.10 0.00 3 6 -0.03 -0.17 0.00 0.11 0.23 0.00 0.18 0.09 0.00 4 6 -0.08 0.07 0.00 -0.11 -0.13 0.00 -0.21 -0.06 0.00 5 6 -0.08 -0.07 0.00 0.11 -0.13 0.00 0.21 -0.06 0.00 6 6 -0.03 0.17 0.00 -0.11 0.23 0.00 -0.18 0.09 0.00 7 6 -0.03 -0.17 0.00 -0.11 -0.23 0.00 0.18 0.10 0.00 8 6 -0.08 0.07 0.00 0.11 0.13 0.00 -0.21 -0.06 0.00 9 6 0.13 0.00 0.00 0.00 0.27 0.00 0.00 -0.01 0.00 10 6 0.13 0.00 0.00 0.00 -0.27 0.00 0.00 -0.01 0.00 11 1 0.30 -0.08 0.00 0.17 0.14 0.00 -0.24 -0.08 0.00 12 1 0.22 -0.24 0.00 -0.14 0.22 0.00 0.03 -0.31 0.00 13 1 0.22 0.24 0.00 -0.14 -0.22 0.00 -0.03 -0.31 0.00 14 1 0.30 0.08 0.00 0.17 -0.14 0.00 0.24 -0.08 0.00 15 1 0.30 -0.08 0.00 -0.17 -0.14 0.00 -0.24 -0.08 0.00 16 1 0.22 -0.24 0.00 0.14 -0.22 0.00 0.03 -0.31 0.00 17 1 0.22 0.24 0.00 0.14 0.22 0.00 -0.03 -0.31 0.00 18 1 0.30 0.08 0.00 -0.17 0.14 0.00 0.24 -0.08 0.00 40 41 42 A A A Frequencies -- 1688.3677 3176.3259 3178.3347 Red. masses -- 5.9839 1.0856 1.0854 Frc consts -- 10.0500 6.4532 6.4604 IR Inten -- 0.0000 0.0000 8.9700 Raman Activ -- 8.9232 15.3723 0.0000 Depolar (P) -- 0.7500 0.7500 0.1976 Depolar (U) -- 0.8571 0.8571 0.3300 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 -0.14 0.07 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 3 6 0.14 0.07 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 4 6 -0.24 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 5 6 -0.24 0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.14 -0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 7 6 -0.14 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 8 6 0.24 0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 9 6 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.31 -0.04 0.00 0.00 0.41 0.00 0.00 -0.38 0.00 12 1 -0.01 -0.20 0.00 -0.24 -0.14 0.00 0.28 0.16 0.00 13 1 0.01 -0.20 0.00 0.24 -0.14 0.00 -0.28 0.16 0.00 14 1 0.31 -0.04 0.00 0.00 0.42 0.00 0.00 -0.38 0.00 15 1 0.31 0.04 0.00 0.00 -0.41 0.00 0.00 -0.38 0.00 16 1 0.01 0.20 0.00 0.24 0.14 0.00 0.28 0.16 0.00 17 1 -0.01 0.20 0.00 -0.24 0.14 0.00 -0.28 0.16 0.00 18 1 -0.31 0.04 0.00 0.00 -0.41 0.00 0.00 -0.38 0.00 43 44 45 A A A Frequencies -- 3179.8988 3183.6164 3195.0750 Red. masses -- 1.0885 1.0878 1.0931 Frc consts -- 6.4848 6.4960 6.5747 IR Inten -- 0.8793 0.0000 0.0000 Raman Activ -- 0.0000 243.3469 174.6854 Depolar (P) -- 0.6456 0.6071 0.7500 Depolar (U) -- 0.7846 0.7555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 2 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 4 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 5 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.02 0.00 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 8 6 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.47 0.00 0.00 -0.46 0.00 0.00 0.27 0.00 12 1 -0.15 -0.08 0.00 0.17 0.10 0.00 0.36 0.20 0.00 13 1 -0.15 0.08 0.00 0.17 -0.10 0.00 -0.36 0.20 0.00 14 1 0.00 -0.47 0.00 0.00 0.46 0.00 0.00 0.27 0.00 15 1 0.00 0.47 0.00 0.00 0.46 0.00 0.00 -0.27 0.00 16 1 -0.15 -0.08 0.00 -0.17 -0.10 0.00 -0.36 -0.20 0.00 17 1 -0.15 0.08 0.00 -0.17 0.10 0.00 0.36 -0.20 0.00 18 1 0.00 -0.47 0.00 0.00 -0.46 0.00 0.00 -0.27 0.00 46 47 48 A A A Frequencies -- 3196.3173 3208.3577 3209.6138 Red. masses -- 1.0933 1.0973 1.0969 Frc consts -- 6.5808 6.6546 6.6579 IR Inten -- 69.4946 59.3750 0.0000 Raman Activ -- 0.0000 0.0000 564.4292 Depolar (P) -- 0.3418 0.2260 0.1211 Depolar (U) -- 0.5095 0.3687 0.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 2 6 0.03 0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 3 6 -0.03 0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 6 0.03 0.01 0.00 0.04 0.02 0.00 0.04 0.02 0.00 7 6 -0.03 0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 8 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 0.20 0.00 12 1 -0.34 -0.19 0.00 -0.41 -0.23 0.00 0.40 0.23 0.00 13 1 0.34 -0.19 0.00 -0.41 0.23 0.00 0.40 -0.23 0.00 14 1 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 15 1 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 16 1 -0.34 -0.19 0.00 -0.41 -0.23 0.00 -0.40 -0.23 0.00 17 1 0.34 -0.19 0.00 -0.41 0.23 0.00 -0.40 0.23 0.00 18 1 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.20 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 578.798641467.144942045.94358 X 1.00000 0.00000 0.00010 Y 0.00000 1.00000 0.00003 Z -0.00010 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14964 0.05904 0.04233 Rotational constants (GHZ): 3.11808 1.23010 0.88211 Zero-point vibrational energy 388147.6 (Joules/Mol) 92.76950 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.17 273.02 523.68 571.47 692.68 (Kelvin) 708.46 745.58 749.08 911.31 914.77 1056.84 1117.55 1130.16 1156.33 1162.95 1227.28 1295.51 1362.66 1366.18 1386.43 1417.42 1430.02 1503.30 1519.01 1665.01 1699.45 1703.32 1717.85 1789.50 1838.08 1866.16 2028.50 2039.97 2058.92 2167.25 2171.53 2254.54 2346.18 2387.04 2429.18 4570.02 4572.91 4575.16 4580.51 4596.99 4598.78 4616.11 4617.91 Zero-point correction= 0.147838 (Hartree/Particle) Thermal correction to Energy= 0.154637 Thermal correction to Enthalpy= 0.155581 Thermal correction to Gibbs Free Energy= 0.116644 Sum of electronic and zero-point Energies= -385.744891 Sum of electronic and thermal Energies= -385.738093 Sum of electronic and thermal Enthalpies= -385.737148 Sum of electronic and thermal Free Energies= -385.776085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.036 28.794 81.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 28.942 Vibrational 95.258 22.832 12.551 Vibration 1 0.628 1.871 2.363 Vibration 2 0.633 1.854 2.230 Vibration 3 0.738 1.546 1.105 Vibration 4 0.764 1.476 0.973 Vibration 5 0.838 1.291 0.706 Vibration 6 0.848 1.267 0.677 Vibration 7 0.873 1.210 0.614 Vibration 8 0.876 1.204 0.608 Q Log10(Q) Ln(Q) Total Bot 0.222579D-53 -53.652517 -123.539485 Total V=0 0.222801D+15 14.347917 33.037301 Vib (Bot) 0.828135D-67 -67.081899 -154.461780 Vib (Bot) 1 0.113826D+01 0.056243 0.129505 Vib (Bot) 2 0.105482D+01 0.023178 0.053370 Vib (Bot) 3 0.502235D+00 -0.299093 -0.688686 Vib (Bot) 4 0.449658D+00 -0.347118 -0.799268 Vib (Bot) 5 0.346961D+00 -0.459719 -1.058543 Vib (Bot) 6 0.336022D+00 -0.473633 -1.090580 Vib (Bot) 7 0.311999D+00 -0.505847 -1.164755 Vib (Bot) 8 0.309849D+00 -0.508850 -1.171671 Vib (V=0) 0.828963D+01 0.918535 2.115006 Vib (V=0) 1 0.174324D+01 0.241357 0.555745 Vib (V=0) 2 0.166732D+01 0.222020 0.511220 Vib (V=0) 3 0.120869D+01 0.082315 0.189537 Vib (V=0) 4 0.117245D+01 0.069095 0.159098 Vib (V=0) 5 0.110859D+01 0.044771 0.103089 Vib (V=0) 6 0.110242D+01 0.042347 0.097508 Vib (V=0) 7 0.108936D+01 0.037171 0.085589 Vib (V=0) 8 0.108822D+01 0.036718 0.084546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569624D+08 7.755589 17.857903 Rotational 0.471839D+06 5.673793 13.064392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051209 0.000010289 -0.000000260 2 6 0.000015807 0.000097483 0.000001426 3 6 -0.000077536 -0.000060536 -0.000001040 4 6 -0.000033668 0.000039409 0.000000052 5 6 0.000051828 -0.000010137 -0.000000081 6 6 -0.000016092 -0.000097964 -0.000000473 7 6 0.000076458 0.000061525 0.000000937 8 6 0.000035047 -0.000039806 -0.000000822 9 6 0.000027568 0.000047626 0.000000570 10 6 -0.000028175 -0.000047811 -0.000000190 11 1 0.000058694 -0.000090034 -0.000000138 12 1 -0.000033310 -0.000085940 -0.000000227 13 1 0.000058822 0.000070649 -0.000000001 14 1 0.000107254 -0.000007429 0.000000098 15 1 -0.000058699 0.000089935 0.000000035 16 1 0.000033078 0.000086244 0.000000005 17 1 -0.000058528 -0.000070730 0.000000019 18 1 -0.000107340 0.000007228 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107340 RMS 0.000050216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000051( 1) 0.000010( 19) 0.000000( 37) 2 C 0.000016( 2) 0.000097( 20) 0.000001( 38) 3 C -0.000078( 3) -0.000061( 21) -0.000001( 39) 4 C -0.000034( 4) 0.000039( 22) 0.000000( 40) 5 C 0.000052( 5) -0.000010( 23) 0.000000( 41) 6 C -0.000016( 6) -0.000098( 24) 0.000000( 42) 7 C 0.000076( 7) 0.000062( 25) 0.000001( 43) 8 C 0.000035( 8) -0.000040( 26) -0.000001( 44) 9 C 0.000028( 9) 0.000048( 27) 0.000001( 45) 10 C -0.000028( 10) -0.000048( 28) 0.000000( 46) 11 H 0.000059( 11) -0.000090( 29) 0.000000( 47) 12 H -0.000033( 12) -0.000086( 30) 0.000000( 48) 13 H 0.000059( 13) 0.000071( 31) 0.000000( 49) 14 H 0.000107( 14) -0.000007( 32) 0.000000( 50) 15 H -0.000059( 15) 0.000090( 33) 0.000000( 51) 16 H 0.000033( 16) 0.000086( 34) 0.000000( 52) 17 H -0.000059( 17) -0.000071( 35) 0.000000( 53) 18 H -0.000107( 18) 0.000007( 36) 0.000000( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000107340 RMS 0.000050216 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 --- 0.00430 0.00478 0.01436 0.01722 0.02115 Eigenvalues --- 0.02123 0.02804 0.04218 0.04356 0.05280 Eigenvalues --- 0.05380 0.05488 0.05803 0.06485 0.06506 Eigenvalues --- 0.06778 0.08350 0.09180 0.10448 0.10848 Eigenvalues --- 0.13661 0.14666 0.14715 0.16460 0.19224 Eigenvalues --- 0.21367 0.22212 0.24263 0.27416 0.27630 Eigenvalues --- 0.31755 0.37539 0.50414 0.50942 0.63714 Eigenvalues --- 0.72452 0.73925 0.78882 0.89853 0.90162 Eigenvalues --- 1.03690 1.07007 1.08592 1.09538 1.15322 Eigenvalues --- 1.27377 1.31034 1.31084 Angle between quadratic step and forces= 44.89 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.68724 -0.00005 0.00000 0.00004 0.00004 0.68728 Y1 -3.47622 0.00001 0.00000 -0.00017 -0.00017 -3.47639 Z1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 X2 3.28855 0.00002 0.00000 0.00010 0.00010 3.28865 Y2 -3.48222 0.00010 0.00000 0.00002 0.00002 -3.48220 Z2 0.00047 0.00000 0.00000 0.00001 0.00001 0.00048 X3 4.64381 -0.00008 0.00000 0.00003 0.00003 4.64384 Y3 -1.17280 -0.00006 0.00000 -0.00009 -0.00009 -1.17290 Z3 0.00042 0.00000 0.00000 0.00000 0.00000 0.00041 X4 3.36998 -0.00003 0.00000 0.00017 0.00017 3.37015 Y4 1.09529 0.00004 0.00000 0.00005 0.00005 1.09534 Z4 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 X5 -0.68724 0.00005 0.00000 -0.00004 -0.00004 -0.68728 Y5 3.47622 -0.00001 0.00000 0.00017 0.00017 3.47639 Z5 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 X6 -3.28855 -0.00002 0.00000 -0.00010 -0.00010 -3.28865 Y6 3.48222 -0.00010 0.00000 -0.00002 -0.00002 3.48220 Z6 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 X7 -4.64381 0.00008 0.00000 -0.00003 -0.00003 -4.64384 Y7 1.17280 0.00006 0.00000 0.00009 0.00009 1.17290 Z7 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 X8 -3.36998 0.00004 0.00000 -0.00017 -0.00017 -3.37015 Y8 -1.09529 -0.00004 0.00000 -0.00005 -0.00005 -1.09534 Z8 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 X9 0.68553 0.00003 0.00000 0.00013 0.00013 0.68566 Y9 1.16818 0.00005 0.00000 0.00022 0.00022 1.16840 Z9 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 X10 -0.68553 -0.00003 0.00000 -0.00013 -0.00013 -0.68566 Y10 -1.16818 -0.00005 0.00000 -0.00022 -0.00022 -1.16840 Z10 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 X11 -0.35900 0.00006 0.00000 0.00151 0.00151 -0.35748 Y11 -5.24531 -0.00009 0.00000 -0.00118 -0.00118 -5.24649 Z11 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 X12 4.31552 -0.00003 0.00000 -0.00090 -0.00090 4.31462 Y12 -5.26041 -0.00009 0.00000 -0.00075 -0.00075 -5.26116 Z12 0.00067 0.00000 0.00000 0.00001 0.00001 0.00069 X13 6.69704 0.00006 0.00000 0.00021 0.00021 6.69725 Y13 -1.20219 0.00007 0.00000 0.00115 0.00115 -1.20104 Z13 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 X14 4.40421 0.00011 0.00000 0.00177 0.00177 4.40598 Y14 2.87142 -0.00001 0.00000 -0.00075 -0.00074 2.87067 Z14 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X15 0.35900 -0.00006 0.00000 -0.00151 -0.00151 0.35748 Y15 5.24531 0.00009 0.00000 0.00118 0.00118 5.24649 Z15 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 X16 -4.31552 0.00003 0.00000 0.00090 0.00090 -4.31462 Y16 5.26041 0.00009 0.00000 0.00075 0.00075 5.26116 Z16 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 X17 -6.69704 -0.00006 0.00000 -0.00021 -0.00021 -6.69725 Y17 1.20219 -0.00007 0.00000 -0.00115 -0.00115 1.20104 Z17 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00056 X18 -4.40421 -0.00011 0.00000 -0.00177 -0.00177 -4.40598 Y18 -2.87142 0.00001 0.00000 0.00074 0.00074 -2.87067 Z18 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001770 0.001800 YES RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-5.921474D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C10H8|PCUSER|17-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Naphthalene||0,1|C,0.3636696034,-1 .8395385681,0.0001590899|C,1.7402263873,-1.8427103697,0.0002490784|C,2 .457396745,-0.620620185,0.0002211986|C,1.7833163732,0.5796028437,0.000 0854296|C,-0.3636699325,1.8395388188,-0.0001585766|C,-1.7402257926,1.8 427105011,-0.0002568114|C,-2.4573960311,0.6206196608,-0.0002226076|C,- 1.7833175666,-0.579602891,-0.0000790228|C,0.3627686668,0.6181737072,-0 .0000200259|C,-0.3627686038,-0.6181735999,0.0000225154|H,-0.1899731911 ,-2.7756967483,0.0001900924|H,2.2836754316,-2.7836880623,0.0003566346| H,3.5439205163,-0.6361713944,0.0003009773|H,2.3306088441,1.5194877447, 0.0000572064|H,0.1899727576,2.7756972374,-0.0001870237|H,-2.2836747176 ,2.7836875977,-0.0003649052|H,-3.5439202792,0.63617242,-0.0003040508|H ,-2.3306100375,-1.5194873748,-0.0000505362||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-385.8927291|RMSD=8.386e-009|RMSF=5.022e-005|Dipole=-0 .0000003,0.0000003,0.|DipoleDeriv=-0.0118289,0.1110401,-0.000001,0.030 9665,0.1211662,-0.0000166,0.0000063,-0.0000094,-0.133249,-0.0721796,-0 .0774583,0.0000085,-0.0324554,0.1358374,-0.0000193,0.0000121,-0.000028 1,-0.1175944,0.133161,0.0822488,0.0000131,0.0372459,-0.0695046,-0.0000 004,0.0000116,0.0000048,-0.1175946,0.0290773,0.0538158,0.0000082,0.133 8908,0.0802607,-0.0000059,0.0000016,-0.0000112,-0.133249,-0.0118278,0. 1110398,0.0000007,0.0309653,0.1211674,-0.0000156,0.0000066,-0.0000108, -0.1332488,-0.072181,-0.0774578,0.000009,-0.0324548,0.1358368,-0.00002 06,0.0000072,-0.000025,-0.1175944,0.1331624,0.0822488,0.0000134,0.0372 46,-0.069504,-0.0000012,0.0000127,0.0000025,-0.1175945,0.0290771,0.053 8157,0.0000076,0.1338901,0.08026,-0.000007,0.0000034,-0.0000077,-0.133 2489,0.0305428,-0.1152449,0.0000066,-0.1152448,-0.0982094,0.0000026,0. 0000075,0.000002,0.0534375,0.0305435,-0.1152445,0.0000064,-0.115245,-0 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.,0.00005853,0.00007073,-0.00000002,0.00010734,-0.00000723,-0.00000009 |||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 1 hours 46 minutes 39.0 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 19:56:37 2010.