Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4732. 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 18-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; ------------------ 2,6-Naphthoquinone ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3906 -1.79547 0.00003 C 1.86845 -1.7912 0.00009 C 2.52536 -0.46868 0.00002 C 1.80011 0.66761 0. C -0.3906 1.79547 -0.00002 C -1.86845 1.7912 -0.00004 C -2.52536 0.46868 -0.00003 C -1.80011 -0.66761 -0.00001 C 0.34215 0.6503 0. C -0.34215 -0.6503 0.00001 H 3.61081 -0.46655 0.00001 H 2.28582 1.64068 -0.00003 H 0.08307 2.77368 -0.00003 O -2.50836 2.84139 -0.00004 H -3.61081 0.46655 -0.00004 H -2.28582 -1.64067 0. H -0.08307 -2.77368 0.00003 O 2.50836 -2.84139 0. 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 0.390601 -1.795468 0.000032 2 6 0 1.868453 -1.791198 0.000092 3 6 0 2.525358 -0.468684 0.000022 4 6 0 1.800107 0.667614 -0.000001 5 6 0 -0.390601 1.795468 -0.000018 6 6 0 -1.868453 1.791198 -0.000044 7 6 0 -2.525359 0.468684 -0.000029 8 6 0 -1.800106 -0.667613 -0.000009 9 6 0 0.342154 0.650297 0.000003 10 6 0 -0.342154 -0.650298 0.000008 11 1 0 3.610809 -0.466550 0.000007 12 1 0 2.285822 1.640675 -0.000031 13 1 0 0.083067 2.773678 -0.000027 14 8 0 -2.508363 2.841393 -0.000036 15 1 0 -3.610809 0.466550 -0.000040 16 1 0 -2.285822 -1.640675 -0.000002 17 1 0 -0.083067 -2.773678 0.000030 18 8 0 2.508363 -2.841393 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477858 0.000000 3 C 2.513473 1.476675 0.000000 4 C 2.837865 2.459762 1.348022 0.000000 5 C 3.674928 4.238809 3.691776 2.463992 0.000000 6 C 4.238809 5.176681 4.940916 3.836766 1.477858 7 C 3.691776 4.940916 5.136965 4.330038 2.513473 8 C 2.463991 3.836765 4.330036 3.839839 2.837864 9 C 2.446245 2.879321 2.453263 1.458055 1.359539 10 C 1.359539 2.487657 2.873258 2.515188 2.446245 11 H 3.483642 2.188720 1.085452 2.136579 4.596521 12 H 3.924149 3.457160 2.122917 1.087551 2.680896 13 H 4.579484 4.901601 4.059273 2.717302 1.086856 14 O 5.468499 6.373180 6.024530 4.825787 2.361964 15 H 4.596522 5.926191 6.207030 5.414650 3.483642 16 H 2.680896 4.157001 4.951870 4.692868 3.924148 17 H 1.086856 2.184879 3.480931 3.922860 4.579484 18 O 2.361964 1.229794 2.372770 3.579770 5.468498 6 7 8 9 10 6 C 0.000000 7 C 1.476675 0.000000 8 C 2.459761 1.348022 0.000000 9 C 2.487657 2.873259 2.515187 0.000000 10 C 2.879321 2.453264 1.458055 1.469634 0.000000 11 H 5.926191 6.207030 5.414649 3.454193 3.957231 12 H 4.157001 4.951871 4.692867 2.181442 3.486375 13 H 2.184879 3.480931 3.922859 2.139128 3.450278 14 O 1.229794 2.372770 3.579770 3.595323 4.109059 15 H 2.188721 1.085452 2.136580 3.957232 3.454194 16 H 3.457159 2.122916 1.087552 3.486375 2.181442 17 H 4.901602 4.059274 2.717303 3.450279 2.139129 18 O 6.373180 6.024531 4.825787 4.109059 3.595323 11 12 13 14 15 11 H 0.000000 12 H 2.489175 0.000000 13 H 4.789994 2.477059 0.000000 14 O 6.956058 4.942259 2.592314 0.000000 15 H 7.281651 6.012389 4.355176 2.618257 0.000000 16 H 6.012389 5.627360 5.009804 4.487589 2.489174 17 H 4.355176 5.009805 5.549843 6.116461 4.789995 18 O 2.618256 4.487590 6.116460 7.580343 6.956059 16 17 18 16 H 0.000000 17 H 2.477060 0.000000 18 O 4.942260 2.592314 0.000000 Stoichiometry C10H6O2 Framework group C1[X(C10H6O2)] 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 -1.449068 -1.129813 -0.000032 2 6 0 -2.582014 -0.180867 -0.000092 3 6 0 -2.240558 1.255787 -0.000022 4 6 0 -0.956119 1.664911 0.000000 5 6 0 1.449068 1.129812 0.000018 6 6 0 2.582014 0.180867 0.000044 7 6 0 2.240558 -1.255788 0.000029 8 6 0 0.956119 -1.664910 0.000009 9 6 0 0.153186 0.718673 -0.000003 10 6 0 -0.153186 -0.718673 -0.000008 11 1 0 -3.073323 1.951998 -0.000007 12 1 0 -0.706721 2.723480 0.000031 13 1 0 1.711018 2.184629 0.000027 14 8 0 3.745773 0.578433 0.000036 15 1 0 3.073323 -1.951998 0.000040 16 1 0 0.706721 -2.723479 0.000002 17 1 0 -1.711019 -2.184629 -0.000030 18 8 0 -3.745773 -0.578432 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6454499 0.6101541 0.4958011 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.738341576057 -2.135037026128 -0.000061254678 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 -2.738341576057 -2.135037026128 -0.000061254678 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 -2.738341576057 -2.135037026128 -0.000061254678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.738341576057 -2.135037026128 -0.000061254678 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.879298476786 -0.341789444493 -0.000174622561 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 -4.879298476786 -0.341789444493 -0.000174622561 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 -4.879298476786 -0.341789444493 -0.000174622561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.879298476786 -0.341789444493 -0.000174622561 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.234040229363 2.373094202399 -0.000041973046 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 -4.234040229363 2.373094202399 -0.000041973046 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 -4.234040229363 2.373094202399 -0.000041973046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.234040229363 2.373094202399 -0.000041973046 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.806803663165 3.146225056009 0.000000000000 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 -1.806803663165 3.146225056009 0.000000000000 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 -1.806803663165 3.146225056009 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.806803663165 3.146225056009 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.738341585548 2.135035910002 0.000034877203 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 2.738341585548 2.135035910002 0.000034877203 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 2.738341585548 2.135035910002 0.000034877203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.738341585548 2.135035910002 0.000034877203 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.879298572488 0.341789136002 0.000083851345 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 4.879298572488 0.341789136002 0.000083851345 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 4.879298572488 0.341789136002 0.000083851345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.879298572488 0.341789136002 0.000083851345 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 4.234041010457 -2.373095448037 0.000055082721 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 4.234041010457 -2.373095448037 0.000055082721 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 4.234041010457 -2.373095448037 0.000055082721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 4.234041010457 -2.373095448037 0.000055082721 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 1.806803513010 -3.146223547452 0.000016665156 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 1.806803513010 -3.146223547452 0.000016665156 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 1.806803513010 -3.146223547452 0.000016665156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 1.806803513010 -3.146223547452 0.000016665156 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 0.289479520887 1.358094469189 -0.000006232278 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 0.289479520887 1.358094469189 -0.000006232278 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 0.289479520887 1.358094469189 -0.000006232278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 0.289479520887 1.358094469189 -0.000006232278 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 -0.289480016586 -1.358094431790 -0.000014980198 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 -0.289480016586 -1.358094431790 -0.000014980198 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 -0.289480016586 -1.358094431790 -0.000014980198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 -0.289480016586 -1.358094431790 -0.000014980198 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 41 S 3 bf 151 - 151 -5.807738598828 3.688740713145 -0.000014110168 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 -5.807738598828 3.688740713145 -0.000014110168 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 S 3 bf 153 - 153 -1.335508801885 5.146630830602 0.000058553203 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 -1.335508801885 5.146630830602 0.000058553203 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 155 - 155 3.233356185323 4.128350382490 0.000051211428 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 3.233356185323 4.128350382490 0.000051211428 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 47 S 6 bf 157 - 157 7.078485010624 1.093079875914 0.000068314962 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 48 SP 3 bf 158 - 161 7.078485010624 1.093079875914 0.000068314962 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 49 SP 1 bf 162 - 165 7.078485010624 1.093079875914 0.000068314962 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 50 D 1 bf 166 - 171 7.078485010624 1.093079875914 0.000068314962 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 5.807739430082 -3.688741194412 0.000074843210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 5.807739430082 -3.688741194412 0.000074843210 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.335510079760 -5.146630071436 0.000003602802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.335510079760 -5.146630071436 0.000003602802 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -3.233357037574 -4.128351367351 -0.000056715555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -3.233357037574 -4.128351367351 -0.000056715555 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 57 S 6 bf 178 - 178 -7.078485348058 -1.093078944319 -0.000002834550 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 58 SP 3 bf 179 - 182 -7.078485348058 -1.093078944319 -0.000002834550 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 59 SP 1 bf 183 - 186 -7.078485348058 -1.093078944319 -0.000002834550 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 60 D 1 bf 187 - 192 -7.078485348058 -1.093078944319 -0.000002834550 0.8000000000D+00 0.1000000000D+01 There are 192 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -535.084965624 A.U. after 15 cycles Convg = 0.7923D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 50 vectors were produced by pass 5. 11 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 332 with in-core refinement. Isotropic polarizability for W= 0.000000 117.29 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14900 -19.14900 -10.28660 -10.28660 -10.24331 Alpha occ. eigenvalues -- -10.24299 -10.23274 -10.23274 -10.22811 -10.22811 Alpha occ. eigenvalues -- -10.21746 -10.21746 -1.04358 -1.04336 -0.89897 Alpha occ. eigenvalues -- -0.83009 -0.80403 -0.76846 -0.70700 -0.64955 Alpha occ. eigenvalues -- -0.62971 -0.61025 -0.54017 -0.53183 -0.50466 Alpha occ. eigenvalues -- -0.48261 -0.46130 -0.45731 -0.44458 -0.43840 Alpha occ. eigenvalues -- -0.43158 -0.41347 -0.41105 -0.39944 -0.36963 Alpha occ. eigenvalues -- -0.36722 -0.33169 -0.27012 -0.26408 -0.26289 Alpha occ. eigenvalues -- -0.26228 Alpha virt. eigenvalues -- -0.13665 -0.05410 -0.00401 0.00637 0.08701 Alpha virt. eigenvalues -- 0.09093 0.09276 0.11340 0.15288 0.15610 Alpha virt. eigenvalues -- 0.16852 0.16989 0.18707 0.20679 0.24769 Alpha virt. eigenvalues -- 0.25200 0.27980 0.29842 0.32548 0.35669 Alpha virt. eigenvalues -- 0.37618 0.43454 0.45684 0.46329 0.47230 Alpha virt. eigenvalues -- 0.49006 0.49745 0.50554 0.51289 0.52386 Alpha virt. eigenvalues -- 0.53632 0.54977 0.56896 0.57997 0.58143 Alpha virt. eigenvalues -- 0.59624 0.63977 0.64829 0.65107 0.65455 Alpha virt. eigenvalues -- 0.66164 0.66411 0.67378 0.74158 0.76395 Alpha virt. eigenvalues -- 0.77355 0.79628 0.80494 0.80951 0.83767 Alpha virt. eigenvalues -- 0.84125 0.85280 0.85548 0.87942 0.89789 Alpha virt. eigenvalues -- 0.89820 0.92864 0.98568 0.98680 0.99143 Alpha virt. eigenvalues -- 1.00107 1.00359 1.06485 1.06529 1.07403 Alpha virt. eigenvalues -- 1.10320 1.11474 1.16269 1.19608 1.20565 Alpha virt. eigenvalues -- 1.21923 1.22875 1.31504 1.34802 1.36698 Alpha virt. eigenvalues -- 1.37828 1.40266 1.41129 1.43439 1.43639 Alpha virt. eigenvalues -- 1.44186 1.44985 1.45441 1.47859 1.54951 Alpha virt. eigenvalues -- 1.65967 1.68700 1.71846 1.77228 1.78633 Alpha virt. eigenvalues -- 1.79004 1.79336 1.81277 1.85172 1.85415 Alpha virt. eigenvalues -- 1.87547 1.88010 1.88489 1.89671 1.92216 Alpha virt. eigenvalues -- 1.93099 1.95851 1.96911 1.97340 2.02939 Alpha virt. eigenvalues -- 2.04897 2.06603 2.07358 2.09898 2.16950 Alpha virt. eigenvalues -- 2.17336 2.19310 2.23765 2.24716 2.32461 Alpha virt. eigenvalues -- 2.33238 2.33324 2.34423 2.38643 2.54126 Alpha virt. eigenvalues -- 2.54942 2.57528 2.60570 2.61261 2.61301 Alpha virt. eigenvalues -- 2.62622 2.66744 2.70052 2.76186 2.77772 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94220 2.97985 3.01573 Alpha virt. eigenvalues -- 3.08086 3.09793 3.29721 3.39016 3.93300 Alpha virt. eigenvalues -- 3.93341 4.03150 4.08469 4.11986 4.17050 Alpha virt. eigenvalues -- 4.24332 4.25610 4.37003 4.46762 4.63377 Alpha virt. eigenvalues -- 4.79226 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14900 -19.14900 -10.28660 -10.28660 -10.24331 1 1 C 1S 0.00003 0.00000 0.00168 -0.00159 0.01654 2 2S 0.00025 0.00001 -0.00058 0.00034 0.00039 3 2PX 0.00002 -0.00004 0.00019 -0.00004 -0.00026 4 2PY 0.00002 0.00000 -0.00018 0.00017 -0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00375 -0.00073 0.01367 -0.00650 0.00308 7 3PX -0.00129 -0.00009 0.00231 -0.00096 0.00114 8 3PY -0.00255 -0.00006 0.00679 -0.00372 0.00037 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00011 0.00000 -0.00027 0.00033 -0.00035 11 4YY -0.00003 0.00001 -0.00018 0.00019 -0.00031 12 4ZZ 0.00006 0.00001 -0.00028 0.00021 -0.00028 13 4XY 0.00001 -0.00001 0.00015 -0.00011 -0.00003 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 -0.00007 0.00001 0.73075 -0.67241 -0.00003 17 2S 0.00017 -0.00007 0.03663 -0.03356 -0.00009 18 2PX -0.00007 0.00001 -0.00037 0.00034 -0.00002 19 2PY -0.00003 -0.00001 -0.00014 0.00016 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00112 0.00061 -0.01286 0.01002 0.00000 22 3PX 0.00643 -0.00096 -0.00994 0.00742 0.00011 23 3PY 0.00218 -0.00053 -0.00301 0.00306 0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00086 0.00019 -0.00605 0.00556 0.00000 26 4YY -0.00017 0.00003 -0.00665 0.00612 -0.00001 27 4ZZ -0.00016 0.00002 -0.00680 0.00630 -0.00003 28 4XY -0.00032 0.00006 0.00029 -0.00024 -0.00002 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 0.00003 0.00000 0.00142 -0.00132 0.00011 32 2S 0.00022 -0.00004 -0.00049 0.00040 -0.00005 33 2PX 0.00004 -0.00001 -0.00004 0.00006 -0.00004 34 2PY 0.00001 0.00001 0.00017 -0.00018 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00317 0.00017 0.01063 -0.00724 -0.00045 37 3PX -0.00235 0.00020 0.00491 -0.00304 -0.00003 38 3PY 0.00143 -0.00038 -0.00394 0.00373 0.00037 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 0.00001 -0.00016 0.00017 0.00005 41 4YY -0.00005 0.00001 -0.00035 0.00032 0.00002 42 4ZZ 0.00005 -0.00001 -0.00025 0.00023 -0.00003 43 4XY -0.00003 0.00000 -0.00012 0.00013 0.00001 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 0.00000 0.00001 0.00004 -0.00006 0.01133 47 2S -0.00002 0.00004 0.00018 -0.00020 0.00030 48 2PX -0.00008 0.00003 0.00005 -0.00011 -0.00015 49 2PY -0.00005 0.00001 0.00009 -0.00006 0.00019 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00277 -0.00024 -0.00846 0.00474 0.00298 52 3PX -0.00052 -0.00037 0.00179 0.00019 0.00107 53 3PY -0.00115 0.00003 0.00412 -0.00212 -0.00106 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00006 -0.00001 0.00002 -0.00001 -0.00035 56 4YY 0.00001 0.00001 -0.00002 -0.00003 -0.00033 57 4ZZ 0.00003 0.00001 0.00001 -0.00004 -0.00023 58 4XY 0.00000 0.00002 -0.00002 -0.00004 0.00013 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 0.00002 0.00003 0.00155 0.00172 0.01654 62 2S 0.00011 0.00022 -0.00056 -0.00038 0.00039 63 2PX 0.00003 -0.00003 -0.00019 -0.00005 0.00026 64 2PY 0.00000 -0.00002 0.00016 0.00018 0.00012 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00220 -0.00312 0.01309 0.00761 0.00308 67 3PX 0.00062 0.00114 -0.00222 -0.00115 -0.00114 68 3PY 0.00110 0.00230 -0.00646 -0.00427 -0.00037 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00005 -0.00010 -0.00025 -0.00035 -0.00035 71 4YY -0.00001 -0.00003 -0.00016 -0.00020 -0.00031 72 4ZZ 0.00003 0.00005 -0.00026 -0.00023 -0.00028 73 4XY -0.00001 0.00001 0.00014 0.00012 -0.00003 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 -0.00002 -0.00007 0.67244 0.73073 -0.00003 77 2S 0.00001 0.00019 0.03372 0.03648 -0.00009 78 2PX 0.00002 0.00007 0.00034 0.00037 0.00002 79 2PY 0.00002 0.00002 0.00012 0.00017 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00010 -0.00127 -0.01198 -0.01106 0.00000 82 3PX -0.00175 -0.00626 0.00929 0.00822 -0.00011 83 3PY -0.00041 -0.00220 0.00275 0.00329 -0.00041 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00018 -0.00086 -0.00557 -0.00604 0.00000 86 4YY -0.00004 -0.00016 -0.00612 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1.99194 32 2S 0.71141 33 2PX 0.78025 34 2PY 0.73694 35 2PZ 0.55824 36 3S 0.56559 37 3PX 0.19189 38 3PY 0.21820 39 3PZ 0.42130 40 4XX 0.00886 41 4YY 0.00475 42 4ZZ -0.02411 43 4XY 0.01308 44 4XZ 0.00457 45 4YZ 0.00203 46 4 C 1S 1.99195 47 2S 0.71492 48 2PX 0.77407 49 2PY 0.74779 50 2PZ 0.54345 51 3S 0.52356 52 3PX 0.19572 53 3PY 0.23824 54 3PZ 0.40909 55 4XX 0.00201 56 4YY 0.01268 57 4ZZ -0.02465 58 4XY 0.01258 59 4XZ 0.00683 60 4YZ 0.00171 61 5 C 1S 1.99197 62 2S 0.71446 63 2PX 0.77408 64 2PY 0.75175 65 2PZ 0.53578 66 3S 0.61211 67 3PX 0.23026 68 3PY 0.25136 69 3PZ 0.41551 70 4XX 0.00331 71 4YY 0.01236 72 4ZZ -0.02427 73 4XY 0.01178 74 4XZ 0.00515 75 4YZ 0.00150 76 6 C 1S 1.99233 77 2S 0.72613 78 2PX 0.73935 79 2PY 0.74954 80 2PZ 0.49749 81 3S 0.38974 82 3PX 0.03180 83 3PY 0.07749 84 3PZ 0.30494 85 4XX 0.01392 86 4YY 0.00143 87 4ZZ -0.02690 88 4XY 0.03473 89 4XZ 0.01479 90 4YZ 0.00603 91 7 C 1S 1.99194 92 2S 0.71141 93 2PX 0.78025 94 2PY 0.73694 95 2PZ 0.55824 96 3S 0.56559 97 3PX 0.19189 98 3PY 0.21820 99 3PZ 0.42130 100 4XX 0.00886 101 4YY 0.00475 102 4ZZ -0.02411 103 4XY 0.01308 104 4XZ 0.00457 105 4YZ 0.00203 106 8 C 1S 1.99195 107 2S 0.71492 108 2PX 0.77407 109 2PY 0.74779 110 2PZ 0.54345 111 3S 0.52356 112 3PX 0.19572 113 3PY 0.23824 114 3PZ 0.40909 115 4XX 0.00201 116 4YY 0.01268 117 4ZZ -0.02465 118 4XY 0.01258 119 4XZ 0.00683 120 4YZ 0.00171 121 9 C 1S 1.99197 122 2S 0.71637 123 2PX 0.78226 124 2PY 0.74141 125 2PZ 0.55852 126 3S 0.46158 127 3PX 0.08433 128 3PY 0.10066 129 3PZ 0.38619 130 4XX 0.00414 131 4YY 0.00279 132 4ZZ -0.02369 133 4XY 0.01361 134 4XZ 0.00709 135 4YZ 0.00497 136 10 C 1S 1.99197 137 2S 0.71637 138 2PX 0.78226 139 2PY 0.74141 140 2PZ 0.55852 141 3S 0.46158 142 3PX 0.08433 143 3PY 0.10066 144 3PZ 0.38619 145 4XX 0.00414 146 4YY 0.00279 147 4ZZ -0.02369 148 4XY 0.01361 149 4XZ 0.00709 150 4YZ 0.00497 151 11 H 1S 0.52701 152 2S 0.31164 153 12 H 1S 0.53013 154 2S 0.31082 155 13 H 1S 0.52666 156 2S 0.30874 157 14 O 1S 1.99245 158 2S 0.90968 159 2PX 0.94502 160 2PY 1.12658 161 2PZ 0.78169 162 3S 1.06170 163 3PX 0.47326 164 3PY 0.67261 165 3PZ 0.52282 166 4XX -0.00192 167 4YY -0.01476 168 4ZZ -0.00896 169 4XY 0.00751 170 4XZ 0.00922 171 4YZ 0.00109 172 15 H 1S 0.52701 173 2S 0.31164 174 16 H 1S 0.53013 175 2S 0.31082 176 17 H 1S 0.52666 177 2S 0.30874 178 18 O 1S 1.99245 179 2S 0.90968 180 2PX 0.94502 181 2PY 1.12658 182 2PZ 0.78169 183 3S 1.06170 184 3PX 0.47326 185 3PY 0.67261 186 3PZ 0.52282 187 4XX -0.00192 188 4YY -0.01476 189 4ZZ -0.00896 190 4XY 0.00751 191 4XZ 0.00922 192 4YZ 0.00109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.532814 0.320339 -0.096442 -0.043117 0.015666 -0.000717 2 C 0.320339 4.416146 0.369933 0.003505 -0.000717 0.000030 3 C -0.096442 0.369933 5.220313 0.458553 0.008135 -0.000206 4 C -0.043117 0.003505 0.458553 5.107589 -0.068902 0.004449 5 C 0.015666 -0.000717 0.008135 -0.068902 5.532813 0.320339 6 C -0.000717 0.000030 -0.000206 0.004449 0.320339 4.416147 7 C 0.008135 -0.000206 0.000048 -0.000645 -0.096442 0.369933 8 C -0.068902 0.004449 -0.000645 0.010424 -0.043117 0.003505 9 C -0.040249 -0.025480 -0.011647 0.395029 0.380315 0.014045 10 C 0.380315 0.014045 -0.018812 -0.033696 -0.040249 -0.025480 11 H 0.006446 -0.029484 0.348317 -0.036767 -0.000145 0.000001 12 H -0.000224 0.002803 -0.032926 0.354890 -0.007641 0.000167 13 H -0.000166 0.000009 0.000214 -0.006980 0.344458 -0.029237 14 O -0.000001 0.000000 0.000000 -0.000095 -0.063454 0.506507 15 H -0.000145 0.000001 0.000000 0.000008 0.006446 -0.029484 16 H -0.007641 0.000167 0.000007 -0.000119 -0.000224 0.002803 17 H 0.344458 -0.029237 0.006330 -0.000219 -0.000166 0.000009 18 O -0.063454 0.506507 -0.066222 0.006026 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008135 -0.068902 -0.040249 0.380315 0.006446 -0.000224 2 C -0.000206 0.004449 -0.025480 0.014045 -0.029484 0.002803 3 C 0.000048 -0.000645 -0.011647 -0.018812 0.348317 -0.032926 4 C -0.000645 0.010424 0.395029 -0.033696 -0.036767 0.354890 5 C -0.096442 -0.043117 0.380315 -0.040249 -0.000145 -0.007641 6 C 0.369933 0.003505 0.014045 -0.025480 0.000001 0.000167 7 C 5.220312 0.458553 -0.018812 -0.011647 0.000000 0.000007 8 C 0.458553 5.107590 -0.033696 0.395029 0.000008 -0.000119 9 C -0.018812 -0.033696 4.811060 0.427787 0.003356 -0.042241 10 C -0.011647 0.395029 0.427787 4.811059 0.000039 0.004305 11 H 0.000000 0.000008 0.003356 0.000039 0.551504 -0.005768 12 H 0.000007 -0.000119 -0.042241 0.004305 -0.005768 0.562078 13 H 0.006330 -0.000219 -0.042452 0.004193 -0.000015 0.005662 14 O -0.066222 0.006026 0.006488 0.000144 0.000000 0.000003 15 H 0.348317 -0.036767 0.000039 0.003356 0.000000 0.000000 16 H -0.032926 0.354890 0.004305 -0.042241 0.000000 0.000002 17 H 0.000214 -0.006980 0.004193 -0.042451 -0.000126 0.000018 18 O 0.000000 -0.000095 0.000144 0.006488 0.001288 -0.000071 13 14 15 16 17 18 1 C -0.000166 -0.000001 -0.000145 -0.007641 0.344458 -0.063454 2 C 0.000009 0.000000 0.000001 0.000167 -0.029237 0.506507 3 C 0.000214 0.000000 0.000000 0.000007 0.006330 -0.066222 4 C -0.006980 -0.000095 0.000008 -0.000119 -0.000219 0.006026 5 C 0.344458 -0.063454 0.006446 -0.000224 -0.000166 -0.000001 6 C -0.029237 0.506507 -0.029484 0.002803 0.000009 0.000000 7 C 0.006330 -0.066222 0.348317 -0.032926 0.000214 0.000000 8 C -0.000219 0.006026 -0.036767 0.354890 -0.006980 -0.000095 9 C -0.042452 0.006488 0.000039 0.004305 0.004193 0.000144 10 C 0.004193 0.000144 0.003356 -0.042241 -0.042451 0.006488 11 H -0.000015 0.000000 0.000000 0.000000 -0.000126 0.001288 12 H 0.005662 0.000003 0.000000 0.000002 0.000018 -0.000071 13 H 0.551846 0.001864 -0.000126 0.000018 0.000003 0.000000 14 O 0.001864 8.085530 0.001288 -0.000071 0.000000 0.000000 15 H -0.000126 0.001288 0.551504 -0.005768 -0.000015 0.000000 16 H 0.000018 -0.000071 -0.005768 0.562078 0.005662 0.000003 17 H 0.000003 0.000000 -0.000015 0.005662 0.551846 0.001864 18 O 0.000000 0.000000 0.000000 0.000003 0.001864 8.085530 Mulliken atomic charges: 1 1 C -0.287115 2 C 0.447190 3 C -0.184950 4 C -0.149934 5 C -0.287114 6 C 0.447189 7 C -0.184949 8 C -0.149935 9 C 0.167817 10 C 0.167817 11 H 0.161346 12 H 0.159055 13 H 0.164598 14 O -0.478006 15 H 0.161346 16 H 0.159055 17 H 0.164598 18 O -0.478007 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122517 2 C 0.447190 3 C -0.023603 4 C 0.009120 5 C -0.122517 6 C 0.447189 7 C -0.023603 8 C 0.009119 9 C 0.167817 10 C 0.167817 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.478006 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.478007 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173443 2 C 0.825025 3 C -0.171243 4 C 0.099362 5 C -0.173442 6 C 0.825024 7 C -0.171243 8 C 0.099361 9 C 0.049692 10 C 0.049693 11 H 0.043640 12 H 0.030945 13 H 0.039865 14 O -0.743842 15 H 0.043640 16 H 0.030945 17 H 0.039865 18 O -0.743843 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133578 2 C 0.825025 3 C -0.127603 4 C 0.130306 5 C -0.133577 6 C 0.825024 7 C -0.127602 8 C 0.130306 9 C 0.049692 10 C 0.049693 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.743842 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.743843 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5288 YY= -56.8565 ZZ= -68.0259 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7250 YY= 15.9472 ZZ= 4.7778 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0012 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3057 YYYY= -522.0290 ZZZZ= -65.5918 XXXY= -127.9740 XXXZ= -0.0106 YYYX= 1.8864 YYYZ= 0.0001 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7627 XXZZ= -336.7794 YYZZ= -118.4187 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1133 N-N= 6.068870619737D+02 E-N=-2.458621026665D+03 KE= 5.301673057526D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14900 29.02650 2 (A)--O -19.14900 29.02655 3 (A)--O -10.28660 15.88651 4 (A)--O -10.28660 15.88604 5 (A)--O -10.24331 15.87644 6 (A)--O -10.24299 15.88461 7 (A)--O -10.23274 15.88041 8 (A)--O -10.23274 15.88001 9 (A)--O -10.22811 15.88014 10 (A)--O -10.22811 15.87959 11 (A)--O -10.21746 15.87981 12 (A)--O -10.21746 15.87976 13 (A)--O -1.04358 2.62179 14 (A)--O -1.04336 2.62804 15 (A)--O -0.89897 1.53073 16 (A)--O -0.83009 1.58195 17 (A)--O -0.80403 1.64108 18 (A)--O -0.76846 1.67633 19 (A)--O -0.70700 1.81013 20 (A)--O -0.64955 1.49612 21 (A)--O -0.62971 1.30352 22 (A)--O -0.61025 1.78671 23 (A)--O -0.54017 1.39251 24 (A)--O -0.53183 1.27580 25 (A)--O -0.50466 1.68123 26 (A)--O -0.48261 1.35521 27 (A)--O -0.46130 1.55357 28 (A)--O -0.45731 1.49092 29 (A)--O -0.44458 1.64585 30 (A)--O -0.43840 1.09364 31 (A)--O -0.43158 2.06158 32 (A)--O -0.41347 1.44420 33 (A)--O -0.41105 1.58493 34 (A)--O -0.39944 1.89559 35 (A)--O -0.36963 1.51660 36 (A)--O -0.36722 1.54480 37 (A)--O -0.33169 1.09963 38 (A)--O -0.27012 1.20526 39 (A)--O -0.26408 2.37032 40 (A)--O -0.26289 2.33823 41 (A)--O -0.26228 1.59097 42 (A)--V -0.13665 1.69904 43 (A)--V -0.05410 1.40303 44 (A)--V -0.00401 1.85421 45 (A)--V 0.00637 1.42576 46 (A)--V 0.08701 1.00027 47 (A)--V 0.09093 1.92351 48 (A)--V 0.09276 0.97828 49 (A)--V 0.11340 1.12165 50 (A)--V 0.15288 1.36708 51 (A)--V 0.15610 1.07050 52 (A)--V 0.16852 1.91749 53 (A)--V 0.16989 1.16548 54 (A)--V 0.18707 1.83369 55 (A)--V 0.20679 2.24509 56 (A)--V 0.24769 1.79341 57 (A)--V 0.25200 1.48721 58 (A)--V 0.27980 1.94484 59 (A)--V 0.29842 1.79247 60 (A)--V 0.32548 2.07602 61 (A)--V 0.35669 2.28925 62 (A)--V 0.37618 2.19677 63 (A)--V 0.43454 2.88294 64 (A)--V 0.45684 2.12295 65 (A)--V 0.46329 2.18230 66 (A)--V 0.47230 1.98365 67 (A)--V 0.49006 2.11390 68 (A)--V 0.49745 2.31798 69 (A)--V 0.50554 1.85266 70 (A)--V 0.51289 2.01447 71 (A)--V 0.52386 2.11166 72 (A)--V 0.53632 2.08278 73 (A)--V 0.54977 2.09692 74 (A)--V 0.56896 2.06863 75 (A)--V 0.57997 1.79385 76 (A)--V 0.58143 2.13776 77 (A)--V 0.59624 2.05472 78 (A)--V 0.63977 2.32292 79 (A)--V 0.64829 2.17178 80 (A)--V 0.65107 3.21489 81 (A)--V 0.65455 2.22925 82 (A)--V 0.66164 3.09414 83 (A)--V 0.66411 2.17361 84 (A)--V 0.67378 2.63883 85 (A)--V 0.74158 2.18502 86 (A)--V 0.76395 2.37150 87 (A)--V 0.77355 2.36677 88 (A)--V 0.79628 2.80082 89 (A)--V 0.80494 2.21958 90 (A)--V 0.80951 2.69597 91 (A)--V 0.83767 2.78320 92 (A)--V 0.84125 2.80015 93 (A)--V 0.85280 2.58124 94 (A)--V 0.85548 2.45601 95 (A)--V 0.87942 2.34788 96 (A)--V 0.89789 2.50851 97 (A)--V 0.89820 2.48548 98 (A)--V 0.92864 2.25558 99 (A)--V 0.98568 2.34070 100 (A)--V 0.98680 2.45252 101 (A)--V 0.99143 2.52692 102 (A)--V 1.00107 3.46004 103 (A)--V 1.00359 3.46233 104 (A)--V 1.06485 2.85466 105 (A)--V 1.06529 2.63946 106 (A)--V 1.07403 2.70100 107 (A)--V 1.10320 2.99206 108 (A)--V 1.11474 2.47262 109 (A)--V 1.16269 2.36001 110 (A)--V 1.19608 2.36736 111 (A)--V 1.20565 2.56191 112 (A)--V 1.21923 2.40289 113 (A)--V 1.22875 2.39009 114 (A)--V 1.31504 2.62925 115 (A)--V 1.34802 2.54531 116 (A)--V 1.36698 2.74853 117 (A)--V 1.37828 2.54818 118 (A)--V 1.40266 2.59179 119 (A)--V 1.41129 2.61517 120 (A)--V 1.43439 2.74043 121 (A)--V 1.43639 2.76033 122 (A)--V 1.44186 2.65085 123 (A)--V 1.44985 2.64715 124 (A)--V 1.45441 2.67964 125 (A)--V 1.47859 2.77788 126 (A)--V 1.54951 2.79079 127 (A)--V 1.65967 3.18794 128 (A)--V 1.68700 3.00790 129 (A)--V 1.71846 3.15522 130 (A)--V 1.77228 2.83519 131 (A)--V 1.78633 3.26338 132 (A)--V 1.79004 3.14188 133 (A)--V 1.79336 2.83717 134 (A)--V 1.81277 2.98460 135 (A)--V 1.85172 3.02996 136 (A)--V 1.85415 3.10291 137 (A)--V 1.87547 3.13418 138 (A)--V 1.88010 3.09923 139 (A)--V 1.88489 3.13067 140 (A)--V 1.89671 3.43897 141 (A)--V 1.92216 3.31859 142 (A)--V 1.93099 3.36507 143 (A)--V 1.95851 3.66841 144 (A)--V 1.96911 3.54536 145 (A)--V 1.97340 3.20362 146 (A)--V 2.02939 3.78297 147 (A)--V 2.04897 3.28494 148 (A)--V 2.06603 3.65557 149 (A)--V 2.07358 3.54665 150 (A)--V 2.09898 3.56536 151 (A)--V 2.16950 3.68458 152 (A)--V 2.17336 3.42066 153 (A)--V 2.19310 3.46282 154 (A)--V 2.23765 3.63886 155 (A)--V 2.24716 3.52719 156 (A)--V 2.32461 3.61186 157 (A)--V 2.33238 3.88938 158 (A)--V 2.33324 3.83665 159 (A)--V 2.34423 3.64658 160 (A)--V 2.38643 3.86269 161 (A)--V 2.54126 3.83215 162 (A)--V 2.54942 4.21343 163 (A)--V 2.57528 3.84212 164 (A)--V 2.60570 3.88056 165 (A)--V 2.61261 4.53070 166 (A)--V 2.61301 3.91667 167 (A)--V 2.62622 4.24651 168 (A)--V 2.66744 4.44477 169 (A)--V 2.70052 4.31441 170 (A)--V 2.76186 4.57735 171 (A)--V 2.77772 4.54285 172 (A)--V 2.84082 4.63051 173 (A)--V 2.85117 4.69756 174 (A)--V 2.94220 4.73166 175 (A)--V 2.97985 5.01409 176 (A)--V 3.01573 4.91863 177 (A)--V 3.08086 4.76153 178 (A)--V 3.09793 4.86191 179 (A)--V 3.29721 5.18950 180 (A)--V 3.39016 5.31100 181 (A)--V 3.93300 10.16432 182 (A)--V 3.93341 10.17696 183 (A)--V 4.03150 10.19885 184 (A)--V 4.08469 10.18488 185 (A)--V 4.11986 10.17153 186 (A)--V 4.17050 10.43433 187 (A)--V 4.24332 10.21556 188 (A)--V 4.25610 10.55089 189 (A)--V 4.37003 10.21791 190 (A)--V 4.46762 10.88595 191 (A)--V 4.63377 11.14452 192 (A)--V 4.79226 10.75080 Total kinetic energy from orbitals= 5.301673057526D+02 Exact polarizability: 214.453 16.144 101.042 0.002 0.000 36.369 Approx polarizability: 552.287 97.401 162.968 0.003 0.001 58.007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068435 0.000082686 0.000008158 2 6 -0.000098973 0.000189341 -0.000024066 3 6 -0.000036057 -0.000005569 0.000008229 4 6 0.000037559 -0.000052622 0.000000717 5 6 0.000068736 -0.000082758 -0.000001763 6 6 0.000098664 -0.000189304 0.000005374 7 6 0.000036709 0.000005974 -0.000001779 8 6 -0.000038281 0.000052292 -0.000001522 9 6 -0.000102368 0.000214338 -0.000000279 10 6 0.000102391 -0.000214149 0.000000967 11 1 -0.000003301 0.000012997 -0.000000078 12 1 -0.000002657 0.000008577 -0.000000938 13 1 -0.000024627 0.000011287 0.000000046 14 8 -0.000070898 0.000098776 -0.000001907 15 1 0.000003192 -0.000013100 0.000000259 16 1 0.000002821 -0.000008557 0.000000238 17 1 0.000024572 -0.000011262 -0.000000151 18 8 0.000070955 -0.000098946 0.000008494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214338 RMS 0.000070788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000068( 1) 0.000083( 19) 0.000008( 37) 2 C -0.000099( 2) 0.000189( 20) -0.000024( 38) 3 C -0.000036( 3) -0.000006( 21) 0.000008( 39) 4 C 0.000038( 4) -0.000053( 22) 0.000001( 40) 5 C 0.000069( 5) -0.000083( 23) -0.000002( 41) 6 C 0.000099( 6) -0.000189( 24) 0.000005( 42) 7 C 0.000037( 7) 0.000006( 25) -0.000002( 43) 8 C -0.000038( 8) 0.000052( 26) -0.000002( 44) 9 C -0.000102( 9) 0.000214( 27) 0.000000( 45) 10 C 0.000102( 10) -0.000214( 28) 0.000001( 46) 11 H -0.000003( 11) 0.000013( 29) 0.000000( 47) 12 H -0.000003( 12) 0.000009( 30) -0.000001( 48) 13 H -0.000025( 13) 0.000011( 31) 0.000000( 49) 14 O -0.000071( 14) 0.000099( 32) -0.000002( 50) 15 H 0.000003( 15) -0.000013( 33) 0.000000( 51) 16 H 0.000003( 16) -0.000009( 34) 0.000000( 52) 17 H 0.000025( 17) -0.000011( 35) 0.000000( 53) 18 O 0.000071( 18) -0.000099( 36) 0.000008( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000214338 RMS 0.000070788 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619737 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) = -535.085348543 A.U. after 11 cycles Convg = 0.8684D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15087 -19.14718 -10.28910 -10.28408 -10.24353 Alpha occ. eigenvalues -- -10.24279 -10.23513 -10.23035 -10.22858 -10.22768 Alpha occ. eigenvalues -- -10.21976 -10.21518 -1.04617 -1.04080 -0.89900 Alpha occ. eigenvalues -- -0.83013 -0.80405 -0.76843 -0.70702 -0.64961 Alpha occ. eigenvalues -- -0.62971 -0.61023 -0.54023 -0.53185 -0.50474 Alpha occ. eigenvalues -- -0.48268 -0.46129 -0.45724 -0.44478 -0.43859 Alpha occ. eigenvalues -- -0.43159 -0.41339 -0.41102 -0.39923 -0.36955 Alpha occ. eigenvalues -- -0.36718 -0.33172 -0.27023 -0.26647 -0.26214 Alpha occ. eigenvalues -- -0.26052 Alpha virt. eigenvalues -- -0.13666 -0.05413 -0.00405 0.00643 0.08615 Alpha virt. eigenvalues -- 0.09092 0.09314 0.11358 0.15049 0.15811 Alpha virt. eigenvalues -- 0.16855 0.17028 0.18718 0.20681 0.24638 Alpha virt. eigenvalues -- 0.25315 0.27994 0.29845 0.32544 0.35668 Alpha virt. eigenvalues -- 0.37620 0.43446 0.45688 0.46322 0.47220 Alpha virt. eigenvalues -- 0.49002 0.49746 0.50555 0.51292 0.52391 Alpha virt. eigenvalues -- 0.53627 0.54978 0.56879 0.58017 0.58140 Alpha virt. eigenvalues -- 0.59619 0.63960 0.64830 0.65052 0.65456 Alpha virt. eigenvalues -- 0.66225 0.66419 0.67392 0.74162 0.76213 Alpha virt. eigenvalues -- 0.77527 0.79610 0.80496 0.80942 0.83769 Alpha virt. eigenvalues -- 0.84134 0.85034 0.85798 0.87938 0.89717 Alpha virt. eigenvalues -- 0.89872 0.92893 0.98541 0.98702 0.99141 Alpha virt. eigenvalues -- 0.99749 1.00715 1.06401 1.06609 1.07387 Alpha virt. eigenvalues -- 1.10335 1.11487 1.16262 1.19602 1.20567 Alpha virt. eigenvalues -- 1.21927 1.22882 1.31509 1.34800 1.36696 Alpha virt. eigenvalues -- 1.37821 1.40214 1.41184 1.43433 1.43643 Alpha virt. eigenvalues -- 1.44155 1.44988 1.45472 1.47863 1.54949 Alpha virt. eigenvalues -- 1.65961 1.68704 1.71842 1.77185 1.78621 Alpha virt. eigenvalues -- 1.79015 1.79367 1.81283 1.85055 1.85531 Alpha virt. eigenvalues -- 1.87483 1.88010 1.88540 1.89669 1.92214 Alpha virt. eigenvalues -- 1.93110 1.95844 1.96924 1.97338 2.02934 Alpha virt. eigenvalues -- 2.04897 2.06603 2.07351 2.09908 2.16952 Alpha virt. eigenvalues -- 2.17336 2.19307 2.23761 2.24719 2.32457 Alpha virt. eigenvalues -- 2.33188 2.33375 2.34426 2.38644 2.54121 Alpha virt. eigenvalues -- 2.54940 2.57509 2.60578 2.61259 2.61316 Alpha virt. eigenvalues -- 2.62620 2.66738 2.70059 2.76187 2.77770 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94209 2.97967 3.01599 Alpha virt. eigenvalues -- 3.08079 3.09801 3.29721 3.39017 3.93021 Alpha virt. eigenvalues -- 3.93618 4.03146 4.08464 4.11990 4.17049 Alpha virt. eigenvalues -- 4.24313 4.25627 4.37004 4.46761 4.63377 Alpha virt. eigenvalues -- 4.79227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.532053 0.317142 -0.098611 -0.042429 0.015668 -0.000704 2 C 0.317142 4.419985 0.368884 0.003080 -0.000730 0.000030 3 C -0.098611 0.368884 5.216769 0.458426 0.008151 -0.000206 4 C -0.042429 0.003080 0.458426 5.109537 -0.069163 0.004470 5 C 0.015668 -0.000730 0.008151 -0.069163 5.533698 0.323611 6 C -0.000704 0.000030 -0.000206 0.004470 0.323611 4.412597 7 C 0.008120 -0.000205 0.000048 -0.000624 -0.094264 0.371052 8 C -0.068630 0.004429 -0.000665 0.010423 -0.043828 0.003921 9 C -0.039403 -0.025224 -0.011151 0.394516 0.381833 0.014495 10 C 0.378536 0.013596 -0.018527 -0.033351 -0.041092 -0.025754 11 H 0.006315 -0.028367 0.349909 -0.036320 -0.000141 0.000001 12 H -0.000232 0.002793 -0.032197 0.355278 -0.007710 0.000170 13 H -0.000171 0.000010 0.000208 -0.007115 0.343819 -0.030610 14 O -0.000001 0.000000 0.000000 -0.000096 -0.064278 0.507211 15 H -0.000149 0.000001 0.000000 0.000008 0.006580 -0.030646 16 H -0.007569 0.000163 0.000008 -0.000119 -0.000216 0.002814 17 H 0.345050 -0.027887 0.006285 -0.000220 -0.000162 0.000009 18 O -0.062629 0.505554 -0.065555 0.005992 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008120 -0.068630 -0.039403 0.378536 0.006315 -0.000232 2 C -0.000205 0.004429 -0.025224 0.013596 -0.028367 0.002793 3 C 0.000048 -0.000665 -0.011151 -0.018527 0.349909 -0.032197 4 C -0.000624 0.010423 0.394516 -0.033351 -0.036320 0.355278 5 C -0.094264 -0.043828 0.381833 -0.041092 -0.000141 -0.007710 6 C 0.371052 0.003921 0.014495 -0.025754 0.000001 0.000170 7 C 5.223966 0.458584 -0.019108 -0.012149 0.000000 0.000007 8 C 0.458584 5.105742 -0.034041 0.395611 0.000008 -0.000119 9 C -0.019108 -0.034041 4.805782 0.427803 0.003293 -0.043237 10 C -0.012149 0.395611 0.427803 4.816504 0.000050 0.004305 11 H 0.000000 0.000008 0.003293 0.000050 0.538656 -0.005642 12 H 0.000007 -0.000119 -0.043237 0.004305 -0.005642 0.562149 13 H 0.006374 -0.000218 -0.041806 0.004307 -0.000014 0.005720 14 O -0.066899 0.006062 0.006556 0.000145 0.000000 0.000003 15 H 0.346517 -0.037222 0.000027 0.003421 0.000000 0.000000 16 H -0.033656 0.354501 0.004306 -0.041248 0.000000 0.000002 17 H 0.000219 -0.006847 0.004083 -0.043084 -0.000122 0.000018 18 O 0.000000 -0.000095 0.000142 0.006422 0.001105 -0.000071 13 14 15 16 17 18 1 C -0.000171 -0.000001 -0.000149 -0.007569 0.345050 -0.062629 2 C 0.000010 0.000000 0.000001 0.000163 -0.027887 0.505554 3 C 0.000208 0.000000 0.000000 0.000008 0.006285 -0.065555 4 C -0.007115 -0.000096 0.000008 -0.000119 -0.000220 0.005992 5 C 0.343819 -0.064278 0.006580 -0.000216 -0.000162 -0.000001 6 C -0.030610 0.507211 -0.030646 0.002814 0.000009 0.000000 7 C 0.006374 -0.066899 0.346517 -0.033656 0.000219 0.000000 8 C -0.000218 0.006062 -0.037222 0.354501 -0.006847 -0.000095 9 C -0.041806 0.006556 0.000027 0.004306 0.004083 0.000142 10 C 0.004307 0.000145 0.003421 -0.041248 -0.043084 0.006422 11 H -0.000014 0.000000 0.000000 0.000000 -0.000122 0.001105 12 H 0.005720 0.000003 0.000000 0.000002 0.000018 -0.000071 13 H 0.558569 0.001867 -0.000130 0.000018 0.000003 0.000000 14 O 0.001867 8.101297 0.001474 -0.000071 0.000000 0.000000 15 H -0.000130 0.001474 0.564747 -0.005899 -0.000015 0.000000 16 H 0.000018 -0.000071 -0.005899 0.562017 0.005605 0.000003 17 H 0.000003 0.000000 -0.000015 0.005605 0.545209 0.001859 18 O 0.000000 0.000000 0.000000 0.000003 0.001859 8.069968 Mulliken atomic charges: 1 1 C -0.282355 2 C 0.446747 3 C -0.181775 4 C -0.152293 5 C -0.291774 6 C 0.447540 7 C -0.187980 8 C -0.147615 9 C 0.171133 10 C 0.164508 11 H 0.171269 12 H 0.158765 13 H 0.159171 14 O -0.493271 15 H 0.151287 16 H 0.159341 17 H 0.169997 18 O -0.462694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.112358 2 C 0.446747 3 C -0.010506 4 C 0.006472 5 C -0.132603 6 C 0.447540 7 C -0.036693 8 C 0.011725 9 C 0.171133 10 C 0.164508 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.493271 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.462694 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.140517 2 C 0.794695 3 C -0.157392 4 C 0.078950 5 C -0.206128 6 C 0.854315 7 C -0.184398 8 C 0.118892 9 C 0.086015 10 C 0.013880 11 H 0.052235 12 H 0.030874 13 H 0.036191 14 O -0.781594 15 H 0.034995 16 H 0.031041 17 H 0.043560 18 O -0.705613 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096957 2 C 0.794695 3 C -0.105157 4 C 0.109824 5 C -0.169937 6 C 0.854315 7 C -0.149404 8 C 0.149933 9 C 0.086015 10 C 0.013880 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.781594 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.705613 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0301 Y= -0.0775 Z= -0.0001 Tot= 1.0330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5307 YY= -56.8575 ZZ= -68.0264 XY= -8.1881 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7258 YY= 15.9474 ZZ= 4.7785 XY= -8.1881 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1701 YYY= -0.0553 ZZZ= 0.0001 XYY= -1.8838 XXY= -0.3160 XXZ= -0.0013 XZZ= -0.5873 YZZ= -0.0559 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3551 YYYY= -522.0427 ZZZZ= -65.5929 XXXY= -127.9530 XXXZ= -0.0108 YYYX= 1.8960 YYYZ= 0.0001 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7793 XXZZ= -336.7838 YYZZ= -118.4196 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1136 N-N= 6.068870619737D+02 E-N=-2.458620937757D+03 KE= 5.301672557725D+02 Exact polarizability: 214.475 16.104 101.051 0.002 0.000 36.368 Approx polarizability: 552.238 97.228 162.953 0.003 0.001 58.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000863299 -0.000943558 -0.000008140 2 6 -0.002385086 0.000249458 0.000023932 3 6 0.000135006 0.000620448 -0.000008209 4 6 -0.000486837 -0.000066889 -0.000000694 5 6 0.000808972 -0.000999880 0.000001766 6 6 -0.002929441 0.000080815 -0.000005422 7 6 0.000130751 0.000717389 0.000001766 8 6 -0.000461561 -0.000019950 0.000001519 9 6 -0.000008158 0.000081565 0.000000292 10 6 -0.000283038 -0.000110080 -0.000000896 11 1 -0.000002264 -0.000087798 0.000000077 12 1 -0.000083149 -0.000013900 0.000000940 13 1 -0.000074172 -0.000017192 -0.000000044 14 8 0.002703444 0.000382164 0.000001927 15 1 0.000004857 -0.000119831 -0.000000253 16 1 -0.000100211 -0.000024367 -0.000000233 17 1 -0.000133555 -0.000010448 0.000000158 18 8 0.002301144 0.000282056 -0.000008488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929441 RMS 0.000769938 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619737 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) = -535.085348544 A.U. after 11 cycles Convg = 0.8684D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 8.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15087 -19.14718 -10.28910 -10.28408 -10.24353 Alpha occ. eigenvalues -- -10.24279 -10.23513 -10.23035 -10.22858 -10.22768 Alpha occ. eigenvalues -- -10.21976 -10.21518 -1.04617 -1.04080 -0.89900 Alpha occ. eigenvalues -- -0.83013 -0.80405 -0.76843 -0.70702 -0.64961 Alpha occ. eigenvalues -- -0.62971 -0.61023 -0.54023 -0.53185 -0.50474 Alpha occ. eigenvalues -- -0.48268 -0.46129 -0.45724 -0.44478 -0.43859 Alpha occ. eigenvalues -- -0.43159 -0.41339 -0.41102 -0.39923 -0.36955 Alpha occ. eigenvalues -- -0.36718 -0.33172 -0.27023 -0.26647 -0.26214 Alpha occ. eigenvalues -- -0.26052 Alpha virt. eigenvalues -- -0.13666 -0.05413 -0.00405 0.00643 0.08615 Alpha virt. eigenvalues -- 0.09092 0.09314 0.11358 0.15049 0.15811 Alpha virt. eigenvalues -- 0.16855 0.17028 0.18718 0.20681 0.24638 Alpha virt. eigenvalues -- 0.25315 0.27994 0.29845 0.32544 0.35668 Alpha virt. eigenvalues -- 0.37620 0.43446 0.45688 0.46322 0.47220 Alpha virt. eigenvalues -- 0.49002 0.49746 0.50555 0.51292 0.52391 Alpha virt. eigenvalues -- 0.53627 0.54978 0.56879 0.58017 0.58140 Alpha virt. eigenvalues -- 0.59619 0.63960 0.64830 0.65052 0.65456 Alpha virt. eigenvalues -- 0.66225 0.66419 0.67392 0.74162 0.76213 Alpha virt. eigenvalues -- 0.77527 0.79610 0.80496 0.80942 0.83769 Alpha virt. eigenvalues -- 0.84134 0.85034 0.85798 0.87938 0.89717 Alpha virt. eigenvalues -- 0.89872 0.92893 0.98541 0.98702 0.99141 Alpha virt. eigenvalues -- 0.99749 1.00715 1.06401 1.06609 1.07387 Alpha virt. eigenvalues -- 1.10335 1.11487 1.16262 1.19602 1.20567 Alpha virt. eigenvalues -- 1.21927 1.22882 1.31509 1.34800 1.36696 Alpha virt. eigenvalues -- 1.37821 1.40214 1.41184 1.43433 1.43643 Alpha virt. eigenvalues -- 1.44155 1.44988 1.45472 1.47863 1.54949 Alpha virt. eigenvalues -- 1.65961 1.68704 1.71842 1.77185 1.78621 Alpha virt. eigenvalues -- 1.79015 1.79367 1.81283 1.85055 1.85531 Alpha virt. eigenvalues -- 1.87483 1.88010 1.88540 1.89669 1.92214 Alpha virt. eigenvalues -- 1.93110 1.95844 1.96924 1.97338 2.02934 Alpha virt. eigenvalues -- 2.04897 2.06603 2.07351 2.09908 2.16952 Alpha virt. eigenvalues -- 2.17336 2.19307 2.23761 2.24719 2.32457 Alpha virt. eigenvalues -- 2.33188 2.33375 2.34426 2.38644 2.54121 Alpha virt. eigenvalues -- 2.54940 2.57509 2.60578 2.61259 2.61316 Alpha virt. eigenvalues -- 2.62620 2.66738 2.70059 2.76187 2.77770 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94209 2.97967 3.01599 Alpha virt. eigenvalues -- 3.08079 3.09801 3.29721 3.39017 3.93021 Alpha virt. eigenvalues -- 3.93618 4.03146 4.08464 4.11990 4.17049 Alpha virt. eigenvalues -- 4.24313 4.25627 4.37004 4.46761 4.63377 Alpha virt. eigenvalues -- 4.79227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.533699 0.323610 -0.094264 -0.043828 0.015668 -0.000730 2 C 0.323610 4.412597 0.371052 0.003921 -0.000704 0.000030 3 C -0.094264 0.371052 5.223967 0.458583 0.008120 -0.000205 4 C -0.043828 0.003921 0.458583 5.105741 -0.068629 0.004429 5 C 0.015668 -0.000704 0.008120 -0.068629 5.532052 0.317142 6 C -0.000730 0.000030 -0.000205 0.004429 0.317142 4.419985 7 C 0.008151 -0.000206 0.000048 -0.000665 -0.098611 0.368884 8 C -0.069163 0.004470 -0.000624 0.010423 -0.042429 0.003080 9 C -0.041092 -0.025754 -0.012149 0.395611 0.378536 0.013596 10 C 0.381833 0.014495 -0.019108 -0.034041 -0.039403 -0.025224 11 H 0.006580 -0.030646 0.346517 -0.037222 -0.000149 0.000001 12 H -0.000216 0.002814 -0.033656 0.354501 -0.007569 0.000163 13 H -0.000162 0.000009 0.000219 -0.006847 0.345051 -0.027887 14 O -0.000001 0.000000 0.000000 -0.000095 -0.062629 0.505554 15 H -0.000141 0.000001 0.000000 0.000008 0.006315 -0.028367 16 H -0.007710 0.000170 0.000007 -0.000119 -0.000232 0.002793 17 H 0.343819 -0.030610 0.006374 -0.000218 -0.000171 0.000010 18 O -0.064278 0.507211 -0.066899 0.006062 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008151 -0.069163 -0.041092 0.381833 0.006580 -0.000216 2 C -0.000206 0.004470 -0.025754 0.014495 -0.030646 0.002814 3 C 0.000048 -0.000624 -0.012149 -0.019108 0.346517 -0.033656 4 C -0.000665 0.010423 0.395611 -0.034041 -0.037222 0.354501 5 C -0.098611 -0.042429 0.378536 -0.039403 -0.000149 -0.007569 6 C 0.368884 0.003080 0.013596 -0.025224 0.000001 0.000163 7 C 5.216769 0.458426 -0.018527 -0.011151 0.000000 0.000008 8 C 0.458426 5.109537 -0.033351 0.394516 0.000008 -0.000119 9 C -0.018527 -0.033351 4.816504 0.427803 0.003421 -0.041248 10 C -0.011151 0.394516 0.427803 4.805782 0.000027 0.004306 11 H 0.000000 0.000008 0.003421 0.000027 0.564747 -0.005899 12 H 0.000008 -0.000119 -0.041248 0.004306 -0.005899 0.562017 13 H 0.006285 -0.000220 -0.043084 0.004083 -0.000015 0.005605 14 O -0.065555 0.005992 0.006422 0.000142 0.000000 0.000003 15 H 0.349909 -0.036320 0.000050 0.003293 0.000000 0.000000 16 H -0.032197 0.355278 0.004305 -0.043237 0.000000 0.000002 17 H 0.000208 -0.007115 0.004307 -0.041806 -0.000130 0.000018 18 O 0.000000 -0.000096 0.000145 0.006556 0.001474 -0.000071 13 14 15 16 17 18 1 C -0.000162 -0.000001 -0.000141 -0.007710 0.343819 -0.064278 2 C 0.000009 0.000000 0.000001 0.000170 -0.030610 0.507211 3 C 0.000219 0.000000 0.000000 0.000007 0.006374 -0.066899 4 C -0.006847 -0.000095 0.000008 -0.000119 -0.000218 0.006062 5 C 0.345051 -0.062629 0.006315 -0.000232 -0.000171 -0.000001 6 C -0.027887 0.505554 -0.028367 0.002793 0.000010 0.000000 7 C 0.006285 -0.065555 0.349909 -0.032197 0.000208 0.000000 8 C -0.000220 0.005992 -0.036320 0.355278 -0.007115 -0.000096 9 C -0.043084 0.006422 0.000050 0.004305 0.004307 0.000145 10 C 0.004083 0.000142 0.003293 -0.043237 -0.041806 0.006556 11 H -0.000015 0.000000 0.000000 0.000000 -0.000130 0.001474 12 H 0.005605 0.000003 0.000000 0.000002 0.000018 -0.000071 13 H 0.545209 0.001859 -0.000122 0.000018 0.000003 0.000000 14 O 0.001859 8.069969 0.001105 -0.000071 0.000000 0.000000 15 H -0.000122 0.001105 0.538656 -0.005642 -0.000014 0.000000 16 H 0.000018 -0.000071 -0.005642 0.562149 0.005720 0.000003 17 H 0.000003 0.000000 -0.000014 0.005720 0.558569 0.001868 18 O 0.000000 0.000000 0.000000 0.000003 0.001868 8.101297 Mulliken atomic charges: 1 1 C -0.291774 2 C 0.447540 3 C -0.187980 4 C -0.147615 5 C -0.282355 6 C 0.446746 7 C -0.181774 8 C -0.152293 9 C 0.164507 10 C 0.171134 11 H 0.151287 12 H 0.159341 13 H 0.169997 14 O -0.462694 15 H 0.171269 16 H 0.158765 17 H 0.159171 18 O -0.493271 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132603 2 C 0.447540 3 C -0.036693 4 C 0.011726 5 C -0.112358 6 C 0.446746 7 C -0.010505 8 C 0.006471 9 C 0.164507 10 C 0.171134 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.462694 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.493271 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.206128 2 C 0.854315 3 C -0.184398 4 C 0.118892 5 C -0.140517 6 C 0.794695 7 C -0.157392 8 C 0.078950 9 C 0.013880 10 C 0.086015 11 H 0.034994 12 H 0.031041 13 H 0.043560 14 O -0.705613 15 H 0.052235 16 H 0.030874 17 H 0.036191 18 O -0.781594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.169937 2 C 0.854315 3 C -0.149404 4 C 0.149933 5 C -0.096957 6 C 0.794695 7 C -0.105157 8 C 0.109824 9 C 0.013880 10 C 0.086015 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.705613 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.781594 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0301 Y= 0.0775 Z= -0.0001 Tot= 1.0330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5307 YY= -56.8575 ZZ= -68.0264 XY= -8.1881 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7258 YY= 15.9474 ZZ= 4.7785 XY= -8.1881 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1702 YYY= 0.0553 ZZZ= 0.0002 XYY= 1.8838 XXY= 0.3159 XXZ= -0.0011 XZZ= 0.5873 YZZ= 0.0559 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3551 YYYY= -522.0427 ZZZZ= -65.5929 XXXY= -127.9530 XXXZ= -0.0105 YYYX= 1.8960 YYYZ= 0.0000 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7793 XXZZ= -336.7838 YYZZ= -118.4196 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1136 N-N= 6.068870619737D+02 E-N=-2.458620937756D+03 KE= 5.301672557712D+02 Exact polarizability: 214.475 16.104 101.051 0.002 0.000 36.368 Approx polarizability: 552.238 97.228 162.953 0.004 0.001 58.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809230 0.001000020 -0.000008180 2 6 0.002929548 -0.000081053 0.000024190 3 6 -0.000130986 -0.000716664 -0.000008248 4 6 0.000461861 0.000019220 -0.000000739 5 6 -0.000863556 0.000943698 0.000001762 6 6 0.002385190 -0.000249695 -0.000005325 7 6 -0.000135243 -0.000619720 0.000001792 8 6 0.000487136 0.000066160 0.000001522 9 6 0.000283075 0.000110217 0.000000266 10 6 0.000008197 -0.000081427 -0.000001037 11 1 -0.000004815 0.000119673 0.000000078 12 1 0.000100109 0.000024502 0.000000934 13 1 0.000133631 0.000010469 -0.000000049 14 8 -0.002301109 -0.000282089 0.000001886 15 1 0.000002308 0.000087638 -0.000000264 16 1 0.000083046 0.000014035 -0.000000242 17 1 0.000074248 0.000017214 0.000000144 18 8 -0.002703410 -0.000382197 -0.000008490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929548 RMS 0.000769950 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619737 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) = -535.085146043 A.U. after 10 cycles Convg = 0.8530D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14946 -19.14855 -10.28698 -10.28622 -10.24432 Alpha occ. eigenvalues -- -10.24200 -10.23575 -10.22977 -10.22939 -10.22686 Alpha occ. eigenvalues -- -10.22031 -10.21463 -1.04376 -1.04319 -0.89903 Alpha occ. eigenvalues -- -0.83015 -0.80404 -0.76842 -0.70705 -0.64957 Alpha occ. eigenvalues -- -0.62976 -0.61024 -0.54027 -0.53183 -0.50472 Alpha occ. eigenvalues -- -0.48270 -0.46150 -0.45704 -0.44465 -0.43844 Alpha occ. eigenvalues -- -0.43156 -0.41348 -0.41100 -0.39938 -0.36955 Alpha occ. eigenvalues -- -0.36726 -0.33169 -0.27037 -0.26413 -0.26285 Alpha occ. eigenvalues -- -0.26199 Alpha virt. eigenvalues -- -0.13668 -0.05412 -0.00403 0.00639 0.08333 Alpha virt. eigenvalues -- 0.09093 0.09632 0.11278 0.15092 0.15711 Alpha virt. eigenvalues -- 0.16854 0.17132 0.18705 0.20672 0.24773 Alpha virt. eigenvalues -- 0.25199 0.27984 0.29845 0.32547 0.35667 Alpha virt. eigenvalues -- 0.37618 0.43450 0.45688 0.46328 0.47219 Alpha virt. eigenvalues -- 0.48999 0.49744 0.50551 0.51287 0.52384 Alpha virt. eigenvalues -- 0.53629 0.54978 0.56854 0.58052 0.58141 Alpha virt. eigenvalues -- 0.59626 0.63972 0.64828 0.65109 0.65456 Alpha virt. eigenvalues -- 0.66166 0.66412 0.67378 0.74165 0.76389 Alpha virt. eigenvalues -- 0.77346 0.79531 0.80496 0.81038 0.83580 Alpha virt. eigenvalues -- 0.84292 0.85044 0.85814 0.87934 0.89698 Alpha virt. eigenvalues -- 0.89922 0.92864 0.98566 0.98666 0.99160 Alpha virt. eigenvalues -- 1.00104 1.00361 1.06484 1.06525 1.07408 Alpha virt. eigenvalues -- 1.10319 1.11476 1.16270 1.19604 1.20562 Alpha virt. eigenvalues -- 1.21922 1.22878 1.31505 1.34801 1.36696 Alpha virt. eigenvalues -- 1.37825 1.40259 1.41132 1.43437 1.43644 Alpha virt. eigenvalues -- 1.44152 1.44985 1.45478 1.47857 1.54952 Alpha virt. eigenvalues -- 1.65964 1.68700 1.71844 1.77226 1.78630 Alpha virt. eigenvalues -- 1.79005 1.79335 1.81275 1.85166 1.85419 Alpha virt. eigenvalues -- 1.87546 1.88011 1.88486 1.89670 1.92192 Alpha virt. eigenvalues -- 1.93125 1.95847 1.96917 1.97338 2.02933 Alpha virt. eigenvalues -- 2.04896 2.06605 2.07357 2.09901 2.16950 Alpha virt. eigenvalues -- 2.17336 2.19308 2.23763 2.24715 2.32458 Alpha virt. eigenvalues -- 2.33219 2.33337 2.34424 2.38647 2.54125 Alpha virt. eigenvalues -- 2.54941 2.57527 2.60569 2.61260 2.61302 Alpha virt. eigenvalues -- 2.62618 2.66739 2.70057 2.76185 2.77771 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94219 2.97985 3.01572 Alpha virt. eigenvalues -- 3.08086 3.09792 3.29721 3.39016 3.93291 Alpha virt. eigenvalues -- 3.93348 4.03142 4.08468 4.11987 4.17053 Alpha virt. eigenvalues -- 4.24313 4.25626 4.37003 4.46762 4.63376 Alpha virt. eigenvalues -- 4.79226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529658 0.320294 -0.097212 -0.043478 0.015666 -0.000705 2 C 0.320294 4.416960 0.368285 0.003550 -0.000730 0.000030 3 C -0.097212 0.368285 5.223630 0.459075 0.008156 -0.000201 4 C -0.043478 0.003550 0.459075 5.112367 -0.069471 0.004510 5 C 0.015666 -0.000730 0.008156 -0.069471 5.536250 0.320320 6 C -0.000705 0.000030 -0.000201 0.004510 0.320320 4.415548 7 C 0.008117 -0.000210 0.000048 -0.000686 -0.095645 0.371467 8 C -0.068316 0.004390 -0.000605 0.010424 -0.042780 0.003454 9 C -0.039461 -0.025374 -0.011744 0.394779 0.381313 0.013876 10 C 0.379243 0.014217 -0.018337 -0.034226 -0.041029 -0.025592 11 H 0.006596 -0.029110 0.346586 -0.038100 -0.000147 0.000001 12 H -0.000270 0.002855 -0.034405 0.353091 -0.008002 0.000158 13 H -0.000172 0.000010 0.000208 -0.007414 0.341936 -0.029701 14 O -0.000001 0.000000 0.000000 -0.000096 -0.063525 0.506352 15 H -0.000143 0.000001 0.000000 0.000008 0.006302 -0.029828 16 H -0.007303 0.000175 0.000006 -0.000115 -0.000180 0.002753 17 H 0.346720 -0.028777 0.006159 -0.000172 -0.000161 0.000009 18 O -0.063400 0.506614 -0.066035 0.005970 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008117 -0.068316 -0.039461 0.379243 0.006596 -0.000270 2 C -0.000210 0.004390 -0.025374 0.014217 -0.029110 0.002855 3 C 0.000048 -0.000605 -0.011744 -0.018337 0.346586 -0.034405 4 C -0.000686 0.010424 0.394779 -0.034226 -0.038100 0.353091 5 C -0.095645 -0.042780 0.381313 -0.041029 -0.000147 -0.008002 6 C 0.371467 0.003454 0.013876 -0.025592 0.000001 0.000158 7 C 5.217256 0.458020 -0.019316 -0.011553 0.000000 0.000009 8 C 0.458020 5.103097 -0.033150 0.395179 0.000008 -0.000123 9 C -0.019316 -0.033150 4.808389 0.427738 0.003431 -0.042617 10 C -0.011553 0.395179 0.427738 4.814011 0.000009 0.004465 11 H 0.000000 0.000008 0.003431 0.000009 0.561043 -0.006034 12 H 0.000009 -0.000123 -0.042617 0.004465 -0.006034 0.576091 13 H 0.006505 -0.000269 -0.043377 0.004330 -0.000015 0.005955 14 O -0.066412 0.006083 0.006477 0.000141 0.000000 0.000003 15 H 0.349905 -0.035472 0.000067 0.003283 0.000000 0.000000 16 H -0.031504 0.356454 0.004153 -0.041850 0.000000 0.000002 17 H 0.000219 -0.006570 0.004062 -0.041546 -0.000125 0.000018 18 O 0.000000 -0.000094 0.000146 0.006499 0.001515 -0.000073 13 14 15 16 17 18 1 C -0.000172 -0.000001 -0.000143 -0.007303 0.346720 -0.063400 2 C 0.000010 0.000000 0.000001 0.000175 -0.028777 0.506614 3 C 0.000208 0.000000 0.000000 0.000006 0.006159 -0.066035 4 C -0.007414 -0.000096 0.000008 -0.000115 -0.000172 0.005970 5 C 0.341936 -0.063525 0.006302 -0.000180 -0.000161 -0.000001 6 C -0.029701 0.506352 -0.029828 0.002753 0.000009 0.000000 7 C 0.006505 -0.066412 0.349905 -0.031504 0.000219 0.000000 8 C -0.000269 0.006083 -0.035472 0.356454 -0.006570 -0.000094 9 C -0.043377 0.006477 0.000067 0.004153 0.004062 0.000146 10 C 0.004330 0.000141 0.003283 -0.041850 -0.041546 0.006499 11 H -0.000015 0.000000 0.000000 0.000000 -0.000125 0.001515 12 H 0.005955 0.000003 0.000000 0.000002 0.000018 -0.000073 13 H 0.565201 0.002161 -0.000127 0.000018 0.000003 0.000000 14 O 0.002161 8.089840 0.001065 -0.000069 0.000000 0.000000 15 H -0.000127 0.001065 0.542175 -0.005516 -0.000014 0.000000 16 H 0.000018 -0.000069 -0.005516 0.548491 0.005382 0.000003 17 H 0.000003 0.000000 -0.000014 0.005382 0.538896 0.001576 18 O 0.000000 0.000000 0.000000 0.000003 0.001576 8.081262 Mulliken atomic charges: 1 1 C -0.285833 2 C 0.446821 3 C -0.183614 4 C -0.150015 5 C -0.288272 6 C 0.447550 7 C -0.186218 8 C -0.149729 9 C 0.170607 10 C 0.165020 11 H 0.154342 12 H 0.148877 13 H 0.154749 14 O -0.482018 15 H 0.168295 16 H 0.169101 17 H 0.174321 18 O -0.473982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.111513 2 C 0.446821 3 C -0.029272 4 C -0.001138 5 C -0.133523 6 C 0.447550 7 C -0.017924 8 C 0.019372 9 C 0.170607 10 C 0.165020 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.482018 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.473982 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173385 2 C 0.821382 3 C -0.167030 4 C 0.101003 5 C -0.173233 6 C 0.828339 7 C -0.175461 8 C 0.097984 9 C 0.051499 10 C 0.047727 11 H 0.037638 12 H 0.023213 13 H 0.032029 14 O -0.751180 15 H 0.049664 16 H 0.038597 17 H 0.047640 18 O -0.736426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.125746 2 C 0.821382 3 C -0.129392 4 C 0.124216 5 C -0.141204 6 C 0.828339 7 C -0.125797 8 C 0.136581 9 C 0.051499 10 C 0.047727 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.751180 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.736426 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0776 Y= -0.4853 Z= -0.0001 Tot= 0.4915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5296 YY= -56.8604 ZZ= -68.0262 XY= -8.1897 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7242 YY= 15.9450 ZZ= 4.7792 XY= -8.1897 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2150 YYY= -3.2764 ZZZ= 0.0001 XYY= 0.2858 XXY= -2.2034 XXZ= -0.0012 XZZ= -0.0373 YZZ= -0.2459 YYZ= 0.0003 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3188 YYYY= -522.0889 ZZZZ= -65.5922 XXXY= -127.9685 XXXZ= -0.0106 YYYX= 1.8864 YYYZ= 0.0000 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7779 XXZZ= -336.7810 YYZZ= -118.4209 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1131 N-N= 6.068870619737D+02 E-N=-2.458620562292D+03 KE= 5.301673243661D+02 Exact polarizability: 214.462 16.150 101.060 0.002 0.000 36.368 Approx polarizability: 552.370 97.445 163.024 0.003 0.001 58.008 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115775 -0.000066616 -0.000008172 2 6 -0.000069623 -0.001379132 0.000024048 3 6 0.000296876 0.000553862 -0.000008199 4 6 -0.000324062 -0.000290795 -0.000000722 5 6 -0.000321986 -0.000115113 0.000001753 6 6 -0.000469919 -0.001551925 -0.000005376 7 6 0.000255040 0.000620112 0.000001788 8 6 -0.000206782 -0.000249873 0.000001521 9 6 0.000311789 0.000082736 0.000000280 10 6 -0.000098502 -0.000108206 -0.000000963 11 1 -0.000105926 0.000001271 0.000000083 12 1 0.000107782 0.000150128 0.000000948 13 1 0.000024401 0.000111815 -0.000000044 14 8 0.000515503 0.001072594 0.000001908 15 1 -0.000117347 -0.000028449 -0.000000260 16 1 0.000087534 0.000106745 -0.000000236 17 1 -0.000034574 0.000094955 0.000000148 18 8 0.000265571 0.000995894 -0.000008504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551925 RMS 0.000397150 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619737 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) = -535.085146042 A.U. after 10 cycles Convg = 0.8529D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14946 -19.14855 -10.28698 -10.28622 -10.24432 Alpha occ. eigenvalues -- -10.24200 -10.23575 -10.22977 -10.22939 -10.22686 Alpha occ. eigenvalues -- -10.22031 -10.21463 -1.04376 -1.04319 -0.89903 Alpha occ. eigenvalues -- -0.83015 -0.80404 -0.76842 -0.70705 -0.64957 Alpha occ. eigenvalues -- -0.62976 -0.61024 -0.54027 -0.53183 -0.50472 Alpha occ. eigenvalues -- -0.48270 -0.46150 -0.45704 -0.44465 -0.43844 Alpha occ. eigenvalues -- -0.43156 -0.41348 -0.41100 -0.39938 -0.36955 Alpha occ. eigenvalues -- -0.36726 -0.33169 -0.27037 -0.26413 -0.26285 Alpha occ. eigenvalues -- -0.26199 Alpha virt. eigenvalues -- -0.13668 -0.05412 -0.00403 0.00639 0.08333 Alpha virt. eigenvalues -- 0.09093 0.09632 0.11278 0.15092 0.15711 Alpha virt. eigenvalues -- 0.16854 0.17132 0.18705 0.20672 0.24773 Alpha virt. eigenvalues -- 0.25199 0.27984 0.29845 0.32547 0.35667 Alpha virt. eigenvalues -- 0.37618 0.43450 0.45688 0.46328 0.47219 Alpha virt. eigenvalues -- 0.48999 0.49744 0.50551 0.51287 0.52384 Alpha virt. eigenvalues -- 0.53629 0.54978 0.56854 0.58052 0.58141 Alpha virt. eigenvalues -- 0.59626 0.63972 0.64828 0.65109 0.65456 Alpha virt. eigenvalues -- 0.66166 0.66412 0.67378 0.74165 0.76389 Alpha virt. eigenvalues -- 0.77346 0.79531 0.80496 0.81038 0.83580 Alpha virt. eigenvalues -- 0.84292 0.85044 0.85814 0.87934 0.89698 Alpha virt. eigenvalues -- 0.89922 0.92864 0.98566 0.98666 0.99160 Alpha virt. eigenvalues -- 1.00104 1.00361 1.06484 1.06525 1.07408 Alpha virt. eigenvalues -- 1.10319 1.11476 1.16270 1.19604 1.20562 Alpha virt. eigenvalues -- 1.21922 1.22878 1.31505 1.34801 1.36696 Alpha virt. eigenvalues -- 1.37825 1.40259 1.41132 1.43437 1.43644 Alpha virt. eigenvalues -- 1.44152 1.44985 1.45478 1.47857 1.54952 Alpha virt. eigenvalues -- 1.65964 1.68700 1.71844 1.77226 1.78630 Alpha virt. eigenvalues -- 1.79005 1.79335 1.81275 1.85166 1.85419 Alpha virt. eigenvalues -- 1.87546 1.88011 1.88486 1.89670 1.92192 Alpha virt. eigenvalues -- 1.93125 1.95847 1.96917 1.97338 2.02933 Alpha virt. eigenvalues -- 2.04896 2.06605 2.07357 2.09901 2.16950 Alpha virt. eigenvalues -- 2.17336 2.19308 2.23763 2.24715 2.32458 Alpha virt. eigenvalues -- 2.33219 2.33337 2.34424 2.38647 2.54125 Alpha virt. eigenvalues -- 2.54941 2.57527 2.60569 2.61260 2.61302 Alpha virt. eigenvalues -- 2.62618 2.66739 2.70057 2.76185 2.77771 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94219 2.97985 3.01572 Alpha virt. eigenvalues -- 3.08086 3.09792 3.29721 3.39016 3.93291 Alpha virt. eigenvalues -- 3.93348 4.03142 4.08468 4.11987 4.17053 Alpha virt. eigenvalues -- 4.24313 4.25626 4.37003 4.46762 4.63376 Alpha virt. eigenvalues -- 4.79226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.536251 0.320320 -0.095645 -0.042780 0.015666 -0.000730 2 C 0.320320 4.415548 0.371467 0.003454 -0.000705 0.000030 3 C -0.095645 0.371467 5.217256 0.458019 0.008117 -0.000210 4 C -0.042780 0.003454 0.458019 5.103096 -0.068316 0.004390 5 C 0.015666 -0.000705 0.008117 -0.068316 5.529658 0.320294 6 C -0.000730 0.000030 -0.000210 0.004390 0.320294 4.416960 7 C 0.008156 -0.000201 0.000048 -0.000605 -0.097212 0.368285 8 C -0.069471 0.004510 -0.000686 0.010424 -0.043478 0.003550 9 C -0.041030 -0.025592 -0.011553 0.395179 0.379243 0.014217 10 C 0.381313 0.013876 -0.019316 -0.033150 -0.039461 -0.025374 11 H 0.006302 -0.029828 0.349905 -0.035472 -0.000143 0.000001 12 H -0.000180 0.002753 -0.031504 0.356454 -0.007303 0.000175 13 H -0.000161 0.000009 0.000219 -0.006570 0.346721 -0.028777 14 O -0.000001 0.000000 0.000000 -0.000094 -0.063400 0.506614 15 H -0.000147 0.000001 0.000000 0.000008 0.006596 -0.029110 16 H -0.008002 0.000158 0.000009 -0.000123 -0.000270 0.002855 17 H 0.341936 -0.029701 0.006505 -0.000269 -0.000172 0.000010 18 O -0.063525 0.506352 -0.066412 0.006083 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008156 -0.069471 -0.041030 0.381313 0.006302 -0.000180 2 C -0.000201 0.004510 -0.025592 0.013876 -0.029828 0.002753 3 C 0.000048 -0.000686 -0.011553 -0.019316 0.349905 -0.031504 4 C -0.000605 0.010424 0.395179 -0.033150 -0.035472 0.356454 5 C -0.097212 -0.043478 0.379243 -0.039461 -0.000143 -0.007303 6 C 0.368285 0.003550 0.014217 -0.025374 0.000001 0.000175 7 C 5.223630 0.459075 -0.018337 -0.011744 0.000000 0.000006 8 C 0.459075 5.112367 -0.034226 0.394779 0.000008 -0.000115 9 C -0.018337 -0.034226 4.814012 0.427738 0.003283 -0.041850 10 C -0.011744 0.394779 0.427738 4.808389 0.000067 0.004153 11 H 0.000000 0.000008 0.003283 0.000067 0.542175 -0.005516 12 H 0.000006 -0.000115 -0.041850 0.004153 -0.005516 0.548491 13 H 0.006159 -0.000172 -0.041546 0.004062 -0.000014 0.005382 14 O -0.066035 0.005970 0.006499 0.000146 0.000000 0.000003 15 H 0.346586 -0.038100 0.000009 0.003431 0.000000 0.000000 16 H -0.034405 0.353091 0.004465 -0.042617 0.000000 0.000002 17 H 0.000208 -0.007414 0.004330 -0.043377 -0.000127 0.000018 18 O 0.000000 -0.000096 0.000141 0.006477 0.001064 -0.000069 13 14 15 16 17 18 1 C -0.000161 -0.000001 -0.000147 -0.008002 0.341936 -0.063525 2 C 0.000009 0.000000 0.000001 0.000158 -0.029701 0.506352 3 C 0.000219 0.000000 0.000000 0.000009 0.006505 -0.066412 4 C -0.006570 -0.000094 0.000008 -0.000123 -0.000269 0.006083 5 C 0.346721 -0.063400 0.006596 -0.000270 -0.000172 -0.000001 6 C -0.028777 0.506614 -0.029110 0.002855 0.000010 0.000000 7 C 0.006159 -0.066035 0.346586 -0.034405 0.000208 0.000000 8 C -0.000172 0.005970 -0.038100 0.353091 -0.007414 -0.000096 9 C -0.041546 0.006499 0.000009 0.004465 0.004330 0.000141 10 C 0.004062 0.000146 0.003431 -0.042617 -0.043377 0.006477 11 H -0.000014 0.000000 0.000000 0.000000 -0.000127 0.001064 12 H 0.005382 0.000003 0.000000 0.000002 0.000018 -0.000069 13 H 0.538896 0.001576 -0.000125 0.000018 0.000003 0.000000 14 O 0.001576 8.081262 0.001515 -0.000073 0.000000 0.000000 15 H -0.000125 0.001515 0.561042 -0.006034 -0.000015 0.000000 16 H 0.000018 -0.000073 -0.006034 0.576091 0.005955 0.000003 17 H 0.000003 0.000000 -0.000015 0.005955 0.565201 0.002161 18 O 0.000000 0.000000 0.000000 0.000003 0.002161 8.089840 Mulliken atomic charges: 1 1 C -0.288272 2 C 0.447550 3 C -0.186219 4 C -0.149729 5 C -0.285833 6 C 0.446820 7 C -0.183613 8 C -0.150016 9 C 0.165020 10 C 0.170608 11 H 0.168295 12 H 0.169101 13 H 0.174321 14 O -0.473982 15 H 0.154342 16 H 0.148877 17 H 0.154749 18 O -0.482018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133523 2 C 0.447550 3 C -0.017924 4 C 0.019372 5 C -0.111513 6 C 0.446820 7 C -0.029271 8 C -0.001139 9 C 0.165020 10 C 0.170608 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.473982 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.482018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173233 2 C 0.828340 3 C -0.175461 4 C 0.097985 5 C -0.173385 6 C 0.821382 7 C -0.167030 8 C 0.101003 9 C 0.047727 10 C 0.051499 11 H 0.049664 12 H 0.038597 13 H 0.047640 14 O -0.736426 15 H 0.037638 16 H 0.023213 17 H 0.032029 18 O -0.751180 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.141204 2 C 0.828340 3 C -0.125797 4 C 0.136581 5 C -0.125746 6 C 0.821382 7 C -0.129392 8 C 0.124216 9 C 0.047727 10 C 0.051499 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.736426 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.751180 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0776 Y= 0.4853 Z= -0.0001 Tot= 0.4915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5296 YY= -56.8604 ZZ= -68.0262 XY= -8.1897 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7242 YY= 15.9450 ZZ= 4.7792 XY= -8.1897 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2151 YYY= 3.2765 ZZZ= 0.0002 XYY= -0.2858 XXY= 2.2033 XXZ= -0.0012 XZZ= 0.0373 YZZ= 0.2459 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3188 YYYY= -522.0889 ZZZZ= -65.5922 XXXY= -127.9685 XXXZ= -0.0106 YYYX= 1.8864 YYYZ= 0.0001 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7779 XXZZ= -336.7810 YYZZ= -118.4209 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1131 N-N= 6.068870619737D+02 E-N=-2.458620562273D+03 KE= 5.301673243647D+02 Exact polarizability: 214.462 16.150 101.060 0.002 0.000 36.368 Approx polarizability: 552.370 97.445 163.024 0.004 0.001 58.008 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321728 0.000115253 -0.000008142 2 6 0.000470024 0.001551688 0.000024077 3 6 -0.000255277 -0.000619386 -0.000008256 4 6 0.000207081 0.000249143 -0.000000714 5 6 0.000115517 0.000066756 0.000001772 6 6 0.000069728 0.001378894 -0.000005370 7 6 -0.000297111 -0.000553135 0.000001770 8 6 0.000324362 0.000290066 0.000001523 9 6 0.000098540 0.000108343 0.000000279 10 6 -0.000311751 -0.000082598 -0.000000972 11 1 0.000117390 0.000028289 0.000000073 12 1 -0.000087637 -0.000106609 0.000000928 13 1 0.000034650 -0.000094934 -0.000000049 14 8 -0.000265537 -0.000995927 0.000001905 15 1 0.000105969 -0.000001430 -0.000000257 16 1 -0.000107884 -0.000149994 -0.000000240 17 1 -0.000024325 -0.000111793 0.000000154 18 8 -0.000515467 -0.001072626 -0.000008482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551688 RMS 0.000397073 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619542 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) = -535.085030635 A.U. after 9 cycles Convg = 0.3651D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 117.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14900 -19.14900 -10.28660 -10.28660 -10.24331 Alpha occ. eigenvalues -- -10.24299 -10.23275 -10.23275 -10.22811 -10.22811 Alpha occ. eigenvalues -- -10.21746 -10.21746 -1.04358 -1.04336 -0.89898 Alpha occ. eigenvalues -- -0.83010 -0.80403 -0.76846 -0.70700 -0.64956 Alpha occ. eigenvalues -- -0.62971 -0.61026 -0.54017 -0.53183 -0.50466 Alpha occ. eigenvalues -- -0.48261 -0.46131 -0.45731 -0.44458 -0.43840 Alpha occ. eigenvalues -- -0.43159 -0.41348 -0.41104 -0.39944 -0.36963 Alpha occ. eigenvalues -- -0.36722 -0.33169 -0.27012 -0.26408 -0.26289 Alpha occ. eigenvalues -- -0.26228 Alpha virt. eigenvalues -- -0.13665 -0.05410 -0.00401 0.00637 0.08701 Alpha virt. eigenvalues -- 0.09092 0.09276 0.11340 0.15288 0.15610 Alpha virt. eigenvalues -- 0.16851 0.16989 0.18707 0.20679 0.24769 Alpha virt. eigenvalues -- 0.25200 0.27980 0.29842 0.32547 0.35668 Alpha virt. eigenvalues -- 0.37618 0.43454 0.45681 0.46328 0.47227 Alpha virt. eigenvalues -- 0.49008 0.49748 0.50544 0.51292 0.52392 Alpha virt. eigenvalues -- 0.53629 0.54976 0.56891 0.58002 0.58143 Alpha virt. eigenvalues -- 0.59628 0.63978 0.64825 0.65107 0.65452 Alpha virt. eigenvalues -- 0.66167 0.66409 0.67383 0.74155 0.76397 Alpha virt. eigenvalues -- 0.77355 0.79628 0.80494 0.80951 0.83767 Alpha virt. eigenvalues -- 0.84125 0.85280 0.85548 0.87942 0.89789 Alpha virt. eigenvalues -- 0.89820 0.92864 0.98568 0.98679 0.99143 Alpha virt. eigenvalues -- 1.00108 1.00360 1.06485 1.06529 1.07403 Alpha virt. eigenvalues -- 1.10320 1.11474 1.16269 1.19608 1.20565 Alpha virt. eigenvalues -- 1.21923 1.22875 1.31504 1.34802 1.36698 Alpha virt. eigenvalues -- 1.37828 1.40266 1.41129 1.43439 1.43639 Alpha virt. eigenvalues -- 1.44186 1.44985 1.45441 1.47859 1.54951 Alpha virt. eigenvalues -- 1.65967 1.68700 1.71846 1.77228 1.78632 Alpha virt. eigenvalues -- 1.79004 1.79335 1.81277 1.85172 1.85415 Alpha virt. eigenvalues -- 1.87547 1.88010 1.88489 1.89671 1.92216 Alpha virt. eigenvalues -- 1.93099 1.95851 1.96911 1.97340 2.02939 Alpha virt. eigenvalues -- 2.04897 2.06603 2.07358 2.09898 2.16950 Alpha virt. eigenvalues -- 2.17336 2.19310 2.23765 2.24716 2.32461 Alpha virt. eigenvalues -- 2.33238 2.33324 2.34423 2.38643 2.54126 Alpha virt. eigenvalues -- 2.54942 2.57528 2.60570 2.61261 2.61300 Alpha virt. eigenvalues -- 2.62622 2.66744 2.70052 2.76186 2.77772 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94220 2.97985 3.01572 Alpha virt. eigenvalues -- 3.08086 3.09792 3.29721 3.39016 3.93300 Alpha virt. eigenvalues -- 3.93340 4.03150 4.08469 4.11986 4.17050 Alpha virt. eigenvalues -- 4.24331 4.25610 4.37003 4.46762 4.63377 Alpha virt. eigenvalues -- 4.79226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.532914 0.320306 -0.096427 -0.043133 0.015670 -0.000718 2 C 0.320306 4.416254 0.369908 0.003518 -0.000718 0.000030 3 C -0.096427 0.369908 5.220373 0.458509 0.008136 -0.000206 4 C -0.043133 0.003518 0.458509 5.107665 -0.068913 0.004450 5 C 0.015670 -0.000718 0.008136 -0.068913 5.532913 0.320305 6 C -0.000718 0.000030 -0.000206 0.004450 0.320305 4.416258 7 C 0.008136 -0.000206 0.000048 -0.000645 -0.096428 0.369907 8 C -0.068913 0.004450 -0.000645 0.010425 -0.043133 0.003518 9 C -0.040244 -0.025485 -0.011639 0.395001 0.380250 0.014059 10 C 0.380251 0.014059 -0.018823 -0.033683 -0.040244 -0.025485 11 H 0.006447 -0.029484 0.348319 -0.036771 -0.000145 0.000001 12 H -0.000224 0.002803 -0.032929 0.354893 -0.007641 0.000167 13 H -0.000166 0.000009 0.000214 -0.006980 0.344461 -0.029236 14 O -0.000001 0.000000 0.000000 -0.000095 -0.063453 0.506439 15 H -0.000145 0.000001 0.000000 0.000008 0.006447 -0.029484 16 H -0.007641 0.000167 0.000007 -0.000119 -0.000224 0.002804 17 H 0.344461 -0.029236 0.006330 -0.000219 -0.000166 0.000009 18 O -0.063453 0.506439 -0.066222 0.006028 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008136 -0.068913 -0.040244 0.380251 0.006447 -0.000224 2 C -0.000206 0.004450 -0.025485 0.014059 -0.029484 0.002803 3 C 0.000048 -0.000645 -0.011639 -0.018823 0.348319 -0.032929 4 C -0.000645 0.010425 0.395001 -0.033683 -0.036771 0.354893 5 C -0.096428 -0.043133 0.380250 -0.040244 -0.000145 -0.007641 6 C 0.369907 0.003518 0.014059 -0.025485 0.000001 0.000167 7 C 5.220372 0.458509 -0.018823 -0.011638 0.000000 0.000007 8 C 0.458509 5.107667 -0.033683 0.395001 0.000008 -0.000119 9 C -0.018823 -0.033683 4.811157 0.427757 0.003356 -0.042242 10 C -0.011638 0.395001 0.427757 4.811157 0.000038 0.004305 11 H 0.000000 0.000008 0.003356 0.000038 0.551504 -0.005768 12 H 0.000007 -0.000119 -0.042242 0.004305 -0.005768 0.562077 13 H 0.006330 -0.000219 -0.042457 0.004194 -0.000015 0.005661 14 O -0.066223 0.006028 0.006490 0.000143 0.000000 0.000003 15 H 0.348319 -0.036771 0.000038 0.003356 0.000000 0.000000 16 H -0.032929 0.354893 0.004305 -0.042242 0.000000 0.000002 17 H 0.000214 -0.006980 0.004194 -0.042457 -0.000126 0.000018 18 O 0.000000 -0.000095 0.000143 0.006490 0.001287 -0.000071 13 14 15 16 17 18 1 C -0.000166 -0.000001 -0.000145 -0.007641 0.344461 -0.063453 2 C 0.000009 0.000000 0.000001 0.000167 -0.029236 0.506439 3 C 0.000214 0.000000 0.000000 0.000007 0.006330 -0.066222 4 C -0.006980 -0.000095 0.000008 -0.000119 -0.000219 0.006028 5 C 0.344461 -0.063453 0.006447 -0.000224 -0.000166 -0.000001 6 C -0.029236 0.506439 -0.029484 0.002804 0.000009 0.000000 7 C 0.006330 -0.066223 0.348319 -0.032929 0.000214 0.000000 8 C -0.000219 0.006028 -0.036771 0.354893 -0.006980 -0.000095 9 C -0.042457 0.006490 0.000038 0.004305 0.004194 0.000143 10 C 0.004194 0.000143 0.003356 -0.042242 -0.042457 0.006490 11 H -0.000015 0.000000 0.000000 0.000000 -0.000126 0.001287 12 H 0.005661 0.000003 0.000000 0.000002 0.000018 -0.000071 13 H 0.551846 0.001863 -0.000126 0.000018 0.000003 0.000000 14 O 0.001863 8.085590 0.001287 -0.000071 0.000000 0.000000 15 H -0.000126 0.001287 0.551504 -0.005768 -0.000015 0.000000 16 H 0.000018 -0.000071 -0.005768 0.562077 0.005661 0.000003 17 H 0.000003 0.000000 -0.000015 0.005661 0.551846 0.001863 18 O 0.000000 0.000000 0.000000 0.000003 0.001863 8.085590 Mulliken atomic charges: 1 1 C -0.287118 2 C 0.447185 3 C -0.184952 4 C -0.149939 5 C -0.287117 6 C 0.447182 7 C -0.184951 8 C -0.149940 9 C 0.167820 10 C 0.167821 11 H 0.161349 12 H 0.159057 13 H 0.164600 14 O -0.478000 15 H 0.161349 16 H 0.159057 17 H 0.164600 18 O -0.478001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122518 2 C 0.447185 3 C -0.023604 4 C 0.009118 5 C -0.122517 6 C 0.447182 7 C -0.023602 8 C 0.009117 9 C 0.167820 10 C 0.167821 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.478000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.478001 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173424 2 C 0.824957 3 C -0.171258 4 C 0.099372 5 C -0.173425 6 C 0.824957 7 C -0.171258 8 C 0.099372 9 C 0.049666 10 C 0.049665 11 H 0.043668 12 H 0.030949 13 H 0.039879 14 O -0.743808 15 H 0.043668 16 H 0.030949 17 H 0.039879 18 O -0.743808 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133545 2 C 0.824957 3 C -0.127590 4 C 0.130321 5 C -0.133546 6 C 0.824957 7 C -0.127590 8 C 0.130322 9 C 0.049666 10 C 0.049665 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.743808 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.743808 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1748 Tot= 0.1748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5286 YY= -56.8565 ZZ= -68.0262 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7248 YY= 15.9473 ZZ= 4.7775 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2052 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8875 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3111 XYZ= 0.0271 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3015 YYYY= -522.0284 ZZZZ= -65.5925 XXXY= -127.9734 XXXZ= -0.0106 YYYX= 1.8864 YYYZ= 0.0001 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7623 XXZZ= -336.7808 YYZZ= -118.4193 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1134 N-N= 6.068870619542D+02 E-N=-2.458620952536D+03 KE= 5.301672727002D+02 Exact polarizability: 214.451 16.145 101.041 0.002 0.000 36.368 Approx polarizability: 552.288 97.401 162.968 0.003 0.001 58.008 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105276 0.000019086 0.000229368 2 6 0.000197334 0.000082166 -0.000529443 3 6 0.000023630 -0.000027177 0.000242634 4 6 -0.000062200 -0.000015826 0.000180799 5 6 -0.000105523 -0.000018959 0.000239289 6 6 -0.000197332 -0.000082426 -0.000558880 7 6 -0.000023854 0.000027909 0.000252642 8 6 0.000062456 0.000015062 0.000183038 9 6 0.000215400 0.000098948 -0.000123398 10 6 -0.000215382 -0.000098807 -0.000124645 11 1 0.000010322 0.000008358 -0.000235141 12 1 0.000007643 0.000005623 -0.000211183 13 1 0.000026342 -0.000006421 -0.000225570 14 8 0.000118738 0.000030892 0.000682050 15 1 -0.000010272 -0.000008516 -0.000235478 16 1 -0.000007740 -0.000005475 -0.000212358 17 1 -0.000026259 0.000006449 -0.000225373 18 8 -0.000118578 -0.000030887 0.000671649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682050 RMS 0.000211269 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8870619737 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 606.8870619931 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) = -535.085030493 A.U. after 9 cycles Convg = 0.3963D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 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. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 117.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14900 -19.14900 -10.28660 -10.28660 -10.24331 Alpha occ. eigenvalues -- -10.24299 -10.23275 -10.23275 -10.22811 -10.22811 Alpha occ. eigenvalues -- -10.21746 -10.21746 -1.04358 -1.04336 -0.89898 Alpha occ. eigenvalues -- -0.83010 -0.80403 -0.76846 -0.70700 -0.64956 Alpha occ. eigenvalues -- -0.62971 -0.61026 -0.54017 -0.53183 -0.50466 Alpha occ. eigenvalues -- -0.48261 -0.46131 -0.45731 -0.44458 -0.43840 Alpha occ. eigenvalues -- -0.43159 -0.41348 -0.41104 -0.39944 -0.36963 Alpha occ. eigenvalues -- -0.36722 -0.33169 -0.27012 -0.26408 -0.26289 Alpha occ. eigenvalues -- -0.26228 Alpha virt. eigenvalues -- -0.13665 -0.05410 -0.00401 0.00637 0.08701 Alpha virt. eigenvalues -- 0.09092 0.09276 0.11340 0.15288 0.15610 Alpha virt. eigenvalues -- 0.16851 0.16989 0.18707 0.20679 0.24769 Alpha virt. eigenvalues -- 0.25200 0.27980 0.29842 0.32547 0.35668 Alpha virt. eigenvalues -- 0.37618 0.43454 0.45681 0.46328 0.47227 Alpha virt. eigenvalues -- 0.49008 0.49748 0.50544 0.51292 0.52392 Alpha virt. eigenvalues -- 0.53629 0.54976 0.56891 0.58002 0.58143 Alpha virt. eigenvalues -- 0.59628 0.63978 0.64825 0.65107 0.65452 Alpha virt. eigenvalues -- 0.66167 0.66409 0.67383 0.74155 0.76397 Alpha virt. eigenvalues -- 0.77355 0.79628 0.80494 0.80951 0.83767 Alpha virt. eigenvalues -- 0.84125 0.85280 0.85548 0.87942 0.89789 Alpha virt. eigenvalues -- 0.89820 0.92864 0.98568 0.98679 0.99143 Alpha virt. eigenvalues -- 1.00108 1.00360 1.06485 1.06529 1.07403 Alpha virt. eigenvalues -- 1.10320 1.11474 1.16269 1.19608 1.20565 Alpha virt. eigenvalues -- 1.21923 1.22875 1.31504 1.34802 1.36698 Alpha virt. eigenvalues -- 1.37828 1.40266 1.41129 1.43439 1.43639 Alpha virt. eigenvalues -- 1.44186 1.44985 1.45441 1.47859 1.54951 Alpha virt. eigenvalues -- 1.65967 1.68700 1.71846 1.77228 1.78632 Alpha virt. eigenvalues -- 1.79004 1.79335 1.81277 1.85172 1.85415 Alpha virt. eigenvalues -- 1.87547 1.88010 1.88489 1.89671 1.92216 Alpha virt. eigenvalues -- 1.93099 1.95851 1.96911 1.97340 2.02939 Alpha virt. eigenvalues -- 2.04897 2.06603 2.07358 2.09898 2.16950 Alpha virt. eigenvalues -- 2.17336 2.19310 2.23765 2.24716 2.32461 Alpha virt. eigenvalues -- 2.33238 2.33324 2.34423 2.38643 2.54126 Alpha virt. eigenvalues -- 2.54942 2.57528 2.60570 2.61261 2.61300 Alpha virt. eigenvalues -- 2.62622 2.66744 2.70052 2.76186 2.77772 Alpha virt. eigenvalues -- 2.84082 2.85117 2.94220 2.97985 3.01572 Alpha virt. eigenvalues -- 3.08086 3.09792 3.29721 3.39016 3.93300 Alpha virt. eigenvalues -- 3.93340 4.03150 4.08469 4.11986 4.17050 Alpha virt. eigenvalues -- 4.24331 4.25610 4.37003 4.46762 4.63377 Alpha virt. eigenvalues -- 4.79226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.532913 0.320305 -0.096428 -0.043133 0.015670 -0.000718 2 C 0.320305 4.416261 0.369907 0.003519 -0.000718 0.000030 3 C -0.096428 0.369907 5.220372 0.458509 0.008136 -0.000206 4 C -0.043133 0.003519 0.458509 5.107667 -0.068913 0.004450 5 C 0.015670 -0.000718 0.008136 -0.068913 5.532914 0.320305 6 C -0.000718 0.000030 -0.000206 0.004450 0.320305 4.416257 7 C 0.008136 -0.000206 0.000048 -0.000645 -0.096427 0.369907 8 C -0.068913 0.004450 -0.000645 0.010425 -0.043133 0.003518 9 C -0.040244 -0.025485 -0.011638 0.395001 0.380250 0.014059 10 C 0.380250 0.014059 -0.018823 -0.033683 -0.040244 -0.025485 11 H 0.006447 -0.029484 0.348319 -0.036771 -0.000145 0.000001 12 H -0.000224 0.002804 -0.032929 0.354893 -0.007641 0.000167 13 H -0.000166 0.000009 0.000214 -0.006980 0.344461 -0.029236 14 O -0.000001 0.000000 0.000000 -0.000095 -0.063453 0.506439 15 H -0.000145 0.000001 0.000000 0.000008 0.006447 -0.029484 16 H -0.007641 0.000167 0.000007 -0.000119 -0.000224 0.002804 17 H 0.344461 -0.029236 0.006330 -0.000219 -0.000166 0.000009 18 O -0.063453 0.506439 -0.066223 0.006028 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.008136 -0.068913 -0.040244 0.380250 0.006447 -0.000224 2 C -0.000206 0.004450 -0.025485 0.014059 -0.029484 0.002804 3 C 0.000048 -0.000645 -0.011638 -0.018823 0.348319 -0.032929 4 C -0.000645 0.010425 0.395001 -0.033683 -0.036771 0.354893 5 C -0.096427 -0.043133 0.380250 -0.040244 -0.000145 -0.007641 6 C 0.369907 0.003518 0.014059 -0.025485 0.000001 0.000167 7 C 5.220372 0.458509 -0.018823 -0.011638 0.000000 0.000007 8 C 0.458509 5.107666 -0.033683 0.395001 0.000008 -0.000119 9 C -0.018823 -0.033683 4.811158 0.427757 0.003356 -0.042242 10 C -0.011638 0.395001 0.427757 4.811157 0.000038 0.004305 11 H 0.000000 0.000008 0.003356 0.000038 0.551505 -0.005768 12 H 0.000007 -0.000119 -0.042242 0.004305 -0.005768 0.562076 13 H 0.006330 -0.000219 -0.042457 0.004194 -0.000015 0.005661 14 O -0.066222 0.006028 0.006490 0.000143 0.000000 0.000003 15 H 0.348319 -0.036771 0.000038 0.003356 0.000000 0.000000 16 H -0.032929 0.354893 0.004305 -0.042242 0.000000 0.000002 17 H 0.000214 -0.006980 0.004194 -0.042457 -0.000126 0.000018 18 O 0.000000 -0.000095 0.000143 0.006490 0.001287 -0.000071 13 14 15 16 17 18 1 C -0.000166 -0.000001 -0.000145 -0.007641 0.344461 -0.063453 2 C 0.000009 0.000000 0.000001 0.000167 -0.029236 0.506439 3 C 0.000214 0.000000 0.000000 0.000007 0.006330 -0.066223 4 C -0.006980 -0.000095 0.000008 -0.000119 -0.000219 0.006028 5 C 0.344461 -0.063453 0.006447 -0.000224 -0.000166 -0.000001 6 C -0.029236 0.506439 -0.029484 0.002804 0.000009 0.000000 7 C 0.006330 -0.066222 0.348319 -0.032929 0.000214 0.000000 8 C -0.000219 0.006028 -0.036771 0.354893 -0.006980 -0.000095 9 C -0.042457 0.006490 0.000038 0.004305 0.004194 0.000143 10 C 0.004194 0.000143 0.003356 -0.042242 -0.042457 0.006490 11 H -0.000015 0.000000 0.000000 0.000000 -0.000126 0.001287 12 H 0.005661 0.000003 0.000000 0.000002 0.000018 -0.000071 13 H 0.551846 0.001863 -0.000126 0.000018 0.000003 0.000000 14 O 0.001863 8.085590 0.001287 -0.000071 0.000000 0.000000 15 H -0.000126 0.001287 0.551504 -0.005768 -0.000015 0.000000 16 H 0.000018 -0.000071 -0.005768 0.562077 0.005661 0.000003 17 H 0.000003 0.000000 -0.000015 0.005661 0.551846 0.001863 18 O 0.000000 0.000000 0.000000 0.000003 0.001863 8.085589 Mulliken atomic charges: 1 1 C -0.287116 2 C 0.447180 3 C -0.184950 4 C -0.149940 5 C -0.287117 6 C 0.447183 7 C -0.184951 8 C -0.149940 9 C 0.167820 10 C 0.167820 11 H 0.161349 12 H 0.159057 13 H 0.164600 14 O -0.478000 15 H 0.161349 16 H 0.159057 17 H 0.164600 18 O -0.477999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122516 2 C 0.447180 3 C -0.023602 4 C 0.009117 5 C -0.122517 6 C 0.447183 7 C -0.023602 8 C 0.009117 9 C 0.167820 10 C 0.167820 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.478000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.477999 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173425 2 C 0.824956 3 C -0.171258 4 C 0.099372 5 C -0.173424 6 C 0.824956 7 C -0.171258 8 C 0.099372 9 C 0.049665 10 C 0.049666 11 H 0.043668 12 H 0.030949 13 H 0.039879 14 O -0.743808 15 H 0.043668 16 H 0.030949 17 H 0.039879 18 O -0.743807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133545 2 C 0.824956 3 C -0.127590 4 C 0.130322 5 C -0.133545 6 C 0.824956 7 C -0.127590 8 C 0.130321 9 C 0.049665 10 C 0.049666 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O -0.743808 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O -0.743807 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2084.9689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1746 Tot= 0.1746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.5286 YY= -56.8565 ZZ= -68.0262 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7248 YY= 15.9473 ZZ= 4.7775 XY= -8.1894 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2055 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8851 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3117 XYZ= -0.0278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2532.3009 YYYY= -522.0283 ZZZZ= -65.5925 XXXY= -127.9734 XXXZ= -0.0106 YYYX= 1.8864 YYYZ= 0.0001 ZZZX= -0.0109 ZZZY= -0.0006 XXYY= -407.7622 XXZZ= -336.7808 YYZZ= -118.4193 XXYZ= -0.0007 YYXZ= -0.0036 ZZXY= 10.1134 N-N= 6.068870619931D+02 E-N=-2.458620954522D+03 KE= 5.301672731122D+02 Exact polarizability: 214.452 16.145 101.041 0.002 0.000 36.368 Approx polarizability: 552.288 97.401 162.968 0.003 0.001 58.008 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105265 0.000019089 -0.000245683 2 6 0.000197428 0.000082187 0.000577570 3 6 0.000023606 -0.000027176 -0.000259091 4 6 -0.000062162 -0.000015779 -0.000182233 5 6 -0.000105526 -0.000018934 -0.000235763 6 6 -0.000197285 -0.000082432 0.000548133 7 6 -0.000023852 0.000027896 -0.000249083 8 6 0.000062485 0.000015077 -0.000179995 9 6 0.000215391 0.000098942 0.000123956 10 6 -0.000215362 -0.000098818 0.000122710 11 1 0.000010326 0.000008349 0.000235297 12 1 0.000007641 0.000005606 0.000213059 13 1 0.000026338 -0.000006423 0.000225478 14 8 0.000118683 0.000030879 -0.000678236 15 1 -0.000010279 -0.000008515 0.000234961 16 1 -0.000007744 -0.000005478 0.000211883 17 1 -0.000026261 0.000006453 0.000225675 18 8 -0.000118692 -0.000030923 -0.000688636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688636 RMS 0.000214378 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.6093750488D-02 Isotropic polarizability= 117.29 Bohr**3. 1 2 3 1 0.214461D+03 2 0.161397D+02 0.101046D+03 3 0.164209D-02 0.398940D-03 0.363679D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.9386736990D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 40 D= 6.8400923461D-03 Max difference in off-diagonal hyperpolarizabilities= 5.8518820218D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.181922D-03 K= 2 block: 1 2 1 0.145838D-03 2 -0.125905D-03 -0.108553D-03 K= 3 block: 1 2 3 1 -0.365624D-02 2 -0.675237D-03 -0.350364D-03 3 0.186416D-05 0.000000D+00 -0.189477D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 0.0005 6.8213 11.6738 16.8231 Low frequencies --- 71.0825 162.0986 174.0928 Diagonal vibrational polarizability: 9.4532291 7.3942318 52.7847365 Diagonal vibrational hyperpolarizability: 0.0003994 0.0000077 -0.0110234 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 -- 71.0825 162.0934 174.0928 Red. masses -- 10.4714 6.7839 3.9801 Frc consts -- 0.0312 0.1050 0.0711 IR Inten -- 8.7748 0.0000 0.3574 Raman Activ -- 0.0000 2.2877 0.0000 Depolar (P) -- 0.7477 0.7500 0.5722 Depolar (U) -- 0.8556 0.8571 0.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.32 0.00 0.00 -0.22 2 6 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.01 3 6 0.00 0.00 0.11 0.00 0.00 0.20 0.00 0.00 0.24 4 6 0.00 0.00 0.26 0.00 0.00 0.02 0.00 0.00 0.08 5 6 0.00 0.00 0.08 0.00 0.00 -0.32 0.00 0.00 -0.22 6 6 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.01 7 6 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 0.24 8 6 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 0.08 9 6 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 -0.14 10 6 0.00 0.00 0.21 0.00 0.00 0.10 0.00 0.00 -0.14 11 1 0.00 0.00 0.09 0.00 0.00 0.26 0.00 0.00 0.50 12 1 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 0.00 0.18 13 1 0.00 0.00 0.03 0.00 0.00 -0.44 0.00 0.00 -0.29 14 8 0.00 0.00 -0.46 0.00 0.00 0.27 0.00 0.00 0.01 15 1 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 0.50 16 1 0.00 0.00 0.37 0.00 0.00 0.03 0.00 0.00 0.18 17 1 0.00 0.00 0.03 0.00 0.00 0.44 0.00 0.00 -0.29 18 8 0.00 0.00 -0.46 0.00 0.00 -0.27 0.00 0.00 0.01 4 5 6 A A A Frequencies -- 265.4917 289.2579 377.9525 Red. masses -- 7.9839 5.0562 3.7001 Frc consts -- 0.3316 0.2493 0.3114 IR Inten -- 9.7855 5.0004 0.0000 Raman Activ -- 0.0000 0.0000 0.5338 Depolar (P) -- 0.7499 0.3466 0.7499 Depolar (U) -- 0.8571 0.5147 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.13 0.00 0.00 0.00 0.20 0.00 0.00 0.16 2 6 0.01 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 -0.03 3 6 -0.11 -0.02 0.00 0.00 0.00 0.17 0.00 0.00 -0.20 4 6 -0.13 0.14 0.00 0.00 0.00 -0.20 0.00 0.00 0.23 5 6 0.09 0.13 0.00 0.00 0.00 0.20 0.00 0.00 -0.16 6 6 0.01 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.03 7 6 -0.11 -0.02 0.00 0.00 0.00 0.17 0.00 0.00 0.20 8 6 -0.13 0.14 0.00 0.00 0.00 -0.20 0.00 0.00 -0.23 9 6 0.03 0.26 0.00 0.00 0.00 -0.17 0.00 0.00 0.06 10 6 0.03 0.26 0.00 0.00 0.00 -0.17 0.00 0.00 -0.06 11 1 -0.16 -0.09 0.00 0.00 0.00 0.24 0.00 0.00 -0.31 12 1 -0.30 0.18 0.00 0.00 0.00 -0.38 0.00 0.00 0.47 13 1 0.25 0.09 0.00 0.00 0.00 0.34 0.00 0.00 -0.24 14 8 0.09 -0.34 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 15 1 -0.16 -0.09 0.00 0.00 0.00 0.24 0.00 0.00 0.31 16 1 -0.30 0.18 0.00 0.00 0.00 -0.38 0.00 0.00 -0.47 17 1 0.25 0.09 0.00 0.00 0.00 0.34 0.00 0.00 0.24 18 8 0.09 -0.34 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 7 8 9 A A A Frequencies -- 378.9484 431.3066 449.4289 Red. masses -- 11.6315 2.5323 7.2123 Frc consts -- 0.9841 0.2775 0.8583 IR Inten -- 0.0000 5.5157 0.0000 Raman Activ -- 26.6823 0.0000 2.9497 Depolar (P) -- 0.3532 0.3235 0.1217 Depolar (U) -- 0.5220 0.4889 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.07 0.00 0.00 0.00 -0.09 -0.06 0.23 0.00 2 6 -0.31 -0.12 0.00 0.00 0.00 0.08 -0.19 0.17 0.00 3 6 -0.08 -0.19 0.00 0.00 0.00 0.06 -0.20 0.20 0.00 4 6 -0.07 -0.16 0.00 0.00 0.00 -0.12 -0.09 0.01 0.00 5 6 0.15 0.07 0.00 0.00 0.00 -0.09 0.06 -0.23 0.00 6 6 0.31 0.12 0.00 0.00 0.00 0.08 0.19 -0.17 0.00 7 6 0.08 0.19 0.00 0.00 0.00 0.06 0.20 -0.20 0.00 8 6 0.07 0.16 0.00 0.00 0.00 -0.12 0.09 -0.01 0.00 9 6 0.09 -0.01 0.00 0.00 0.00 0.19 -0.02 -0.03 0.00 10 6 -0.09 0.01 0.00 0.00 0.00 0.19 0.02 0.03 0.00 11 1 -0.01 -0.10 0.00 0.00 0.00 -0.10 -0.08 0.35 0.00 12 1 -0.22 -0.12 0.00 0.00 0.00 -0.45 -0.01 -0.01 0.00 13 1 -0.02 0.12 0.00 0.00 0.00 -0.47 0.20 -0.27 0.00 14 8 0.42 -0.14 0.00 0.00 0.00 -0.03 0.06 0.22 0.00 15 1 0.01 0.10 0.00 0.00 0.00 -0.10 0.08 -0.35 0.00 16 1 0.22 0.12 0.00 0.00 0.00 -0.45 0.01 0.01 0.00 17 1 0.02 -0.12 0.00 0.00 0.00 -0.47 -0.20 0.27 0.00 18 8 -0.42 0.14 0.00 0.00 0.00 -0.03 -0.06 -0.22 0.00 10 11 12 A A A Frequencies -- 490.9559 518.3824 579.5886 Red. masses -- 4.7147 6.5609 2.4225 Frc consts -- 0.6696 1.0388 0.4795 IR Inten -- 22.2088 0.0000 0.0000 Raman Activ -- 0.0000 7.9831 3.7965 Depolar (P) -- 0.7492 0.5298 0.7500 Depolar (U) -- 0.8566 0.6926 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.00 -0.14 0.02 0.00 0.00 0.00 -0.01 2 6 -0.04 0.17 0.00 -0.06 -0.03 0.00 0.00 0.00 0.18 3 6 -0.05 0.18 0.00 0.24 -0.04 0.00 0.00 0.00 -0.01 4 6 0.05 -0.10 0.00 0.28 -0.08 0.00 0.00 0.00 0.01 5 6 -0.07 0.11 0.00 0.14 -0.02 0.00 0.00 0.00 0.01 6 6 -0.04 0.17 0.00 0.06 0.03 0.00 0.00 0.00 -0.18 7 6 -0.05 0.18 0.00 -0.24 0.04 0.00 0.00 0.00 0.01 8 6 0.05 -0.10 0.00 -0.28 0.08 0.00 0.00 0.00 -0.01 9 6 0.00 -0.16 0.00 0.16 -0.05 0.00 0.00 0.00 0.17 10 6 0.00 -0.16 0.00 -0.16 0.05 0.00 0.00 0.00 -0.17 11 1 0.08 0.34 0.00 0.39 0.14 0.00 0.00 0.00 -0.49 12 1 0.24 -0.15 0.00 0.28 -0.08 0.00 0.00 0.00 -0.41 13 1 -0.33 0.17 0.00 0.09 -0.01 0.00 0.00 0.00 0.17 14 8 0.08 -0.17 0.00 0.01 0.20 0.00 0.00 0.00 0.05 15 1 0.08 0.34 0.00 -0.39 -0.14 0.00 0.00 0.00 0.49 16 1 0.24 -0.15 0.00 -0.28 0.08 0.00 0.00 0.00 0.41 17 1 -0.33 0.17 0.00 -0.09 0.01 0.00 0.00 0.00 -0.17 18 8 0.08 -0.17 0.00 -0.01 -0.20 0.00 0.00 0.00 -0.05 13 14 15 A A A Frequencies -- 581.8271 686.4747 722.8346 Red. masses -- 7.5770 6.3719 6.8268 Frc consts -- 1.5113 1.7692 2.1016 IR Inten -- 15.8633 1.9050 0.0000 Raman Activ -- 0.0000 0.0000 10.3994 Depolar (P) -- 0.7500 0.7490 0.2091 Depolar (U) -- 0.8571 0.8565 0.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.24 0.00 -0.06 -0.09 0.00 -0.09 -0.20 0.00 2 6 -0.19 0.00 0.00 -0.15 -0.06 0.00 -0.06 -0.07 0.00 3 6 0.00 -0.09 0.00 0.22 0.08 0.00 0.03 0.12 0.00 4 6 0.06 -0.22 0.00 0.21 0.20 0.00 0.00 0.38 0.00 5 6 0.14 0.24 0.00 -0.06 -0.09 0.00 0.09 0.20 0.00 6 6 -0.19 0.00 0.00 -0.15 -0.06 0.00 0.06 0.07 0.00 7 6 0.00 -0.09 0.00 0.22 0.08 0.00 -0.03 -0.12 0.00 8 6 0.06 -0.22 0.00 0.21 0.20 0.00 0.00 -0.38 0.00 9 6 0.24 0.05 0.00 -0.05 0.03 0.00 0.04 0.17 0.00 10 6 0.24 0.05 0.00 -0.05 0.03 0.00 -0.04 -0.17 0.00 11 1 0.19 0.13 0.00 0.31 0.21 0.00 -0.09 -0.01 0.00 12 1 -0.04 -0.19 0.00 0.29 0.18 0.00 -0.07 0.40 0.00 13 1 0.29 0.20 0.00 0.04 -0.12 0.00 0.16 0.19 0.00 14 8 -0.22 0.00 0.00 -0.16 -0.14 0.00 0.08 0.07 0.00 15 1 0.19 0.13 0.00 0.31 0.21 0.00 0.09 0.01 0.00 16 1 -0.04 -0.19 0.00 0.29 0.18 0.00 0.07 -0.40 0.00 17 1 0.29 0.20 0.00 0.04 -0.12 0.00 -0.16 -0.19 0.00 18 8 -0.22 0.00 0.00 -0.16 -0.14 0.00 -0.08 -0.07 0.00 16 17 18 A A A Frequencies -- 733.5765 763.2607 799.6909 Red. masses -- 3.6462 4.0746 1.3370 Frc consts -- 1.1561 1.3986 0.5038 IR Inten -- 0.0836 0.0000 22.0336 Raman Activ -- 0.0000 17.9741 0.0000 Depolar (P) -- 0.0929 0.7500 0.2100 Depolar (U) -- 0.1700 0.8571 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.04 2 6 0.00 0.00 0.26 0.00 0.00 -0.19 0.00 0.00 0.07 3 6 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.08 4 6 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.05 5 6 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.04 6 6 0.00 0.00 0.26 0.00 0.00 0.19 0.00 0.00 0.07 7 6 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.08 8 6 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.05 9 6 0.00 0.00 -0.12 0.00 0.00 0.29 0.00 0.00 0.00 10 6 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 0.15 0.00 0.00 0.39 12 1 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.43 13 1 0.00 0.00 -0.20 0.00 0.00 -0.57 0.00 0.00 -0.39 14 8 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 15 1 0.00 0.00 -0.58 0.00 0.00 -0.15 0.00 0.00 0.39 16 1 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.43 17 1 0.00 0.00 -0.20 0.00 0.00 0.57 0.00 0.00 -0.39 18 8 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 859.5227 868.2033 893.0191 Red. masses -- 1.7994 3.2068 4.4731 Frc consts -- 0.7833 1.4242 2.1018 IR Inten -- 0.0000 0.0000 33.3392 Raman Activ -- 9.1655 3.9609 0.0000 Depolar (P) -- 0.7500 0.5896 0.7491 Depolar (U) -- 0.8571 0.7418 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 0.05 0.00 0.17 -0.18 0.00 2 6 0.00 0.00 0.11 -0.06 -0.07 0.00 -0.03 -0.04 0.00 3 6 0.00 0.00 -0.09 0.06 0.06 0.00 -0.16 0.22 0.00 4 6 0.00 0.00 -0.09 0.06 0.06 0.00 -0.04 0.02 0.00 5 6 0.00 0.00 0.00 -0.20 -0.05 0.00 0.17 -0.18 0.00 6 6 0.00 0.00 -0.11 0.06 0.07 0.00 -0.03 -0.04 0.00 7 6 0.00 0.00 0.09 -0.06 -0.06 0.00 -0.16 0.22 0.00 8 6 0.00 0.00 0.09 -0.06 -0.06 0.00 -0.04 0.02 0.00 9 6 0.00 0.00 0.08 -0.13 -0.07 0.00 0.10 -0.04 0.00 10 6 0.00 0.00 -0.08 0.13 0.07 0.00 0.10 -0.04 0.00 11 1 0.00 0.00 0.52 0.11 0.12 0.00 -0.15 0.25 0.00 12 1 0.00 0.00 0.43 0.27 0.01 0.00 0.15 -0.02 0.00 13 1 0.00 0.00 0.06 -0.55 0.04 0.00 0.42 -0.25 0.00 14 8 0.00 0.00 0.03 0.10 0.01 0.00 -0.05 0.01 0.00 15 1 0.00 0.00 -0.52 -0.11 -0.12 0.00 -0.15 0.25 0.00 16 1 0.00 0.00 -0.43 -0.27 -0.01 0.00 0.15 -0.02 0.00 17 1 0.00 0.00 -0.06 0.55 -0.04 0.00 0.42 -0.25 0.00 18 8 0.00 0.00 -0.03 -0.10 -0.01 0.00 -0.05 0.01 0.00 22 23 24 A A A Frequencies -- 918.8336 919.7788 933.0756 Red. masses -- 3.9620 1.4258 1.6654 Frc consts -- 1.9708 0.7107 0.8543 IR Inten -- 0.0000 0.0000 77.2485 Raman Activ -- 8.3001 9.2397 0.0000 Depolar (P) -- 0.5905 0.7500 0.1555 Depolar (U) -- 0.7425 0.8571 0.2691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.25 0.00 0.00 0.00 0.12 0.00 0.00 -0.12 2 6 0.01 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.09 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 -0.02 0.16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 5 6 0.02 -0.25 0.00 0.00 0.00 -0.12 0.00 0.00 -0.12 6 6 -0.01 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.08 7 6 -0.09 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 8 6 0.02 -0.16 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 9 6 -0.03 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.06 10 6 0.03 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 11 1 -0.08 -0.40 0.00 0.00 0.00 0.11 0.00 0.00 0.26 12 1 -0.26 0.21 0.00 0.00 0.00 -0.09 0.00 0.00 0.12 13 1 0.10 -0.27 0.00 0.00 0.00 0.68 0.00 0.00 0.62 14 8 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 15 1 0.08 0.40 0.00 0.00 0.00 -0.11 0.00 0.00 0.26 16 1 0.26 -0.21 0.00 0.00 0.00 0.09 0.00 0.00 0.12 17 1 -0.10 0.27 0.00 0.00 0.00 -0.68 0.00 0.00 0.62 18 8 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 25 26 27 A A A Frequencies -- 1006.0936 1009.5200 1128.6645 Red. masses -- 1.2822 1.2725 1.8158 Frc consts -- 0.7647 0.7641 1.3628 IR Inten -- 0.2452 0.0000 15.2766 Raman Activ -- 0.0000 0.9292 0.0000 Depolar (P) -- 0.5292 0.7500 0.4593 Depolar (U) -- 0.6921 0.8571 0.6295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.07 -0.03 -0.01 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.01 0.11 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 -0.07 -0.03 -0.01 0.00 8 6 0.00 0.00 0.08 0.00 0.00 0.08 0.01 0.11 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 -0.11 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 -0.11 0.00 11 1 0.00 0.00 0.46 0.00 0.00 -0.46 -0.41 -0.46 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 0.52 0.23 0.07 0.00 13 1 0.00 0.00 -0.06 0.00 0.00 0.09 -0.13 0.10 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 15 1 0.00 0.00 0.46 0.00 0.00 0.46 -0.41 -0.46 0.00 16 1 0.00 0.00 -0.52 0.00 0.00 -0.52 0.23 0.07 0.00 17 1 0.00 0.00 -0.06 0.00 0.00 -0.09 -0.13 0.10 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 28 29 30 A A A Frequencies -- 1144.1244 1200.7201 1225.2843 Red. masses -- 1.5255 1.5162 1.3299 Frc consts -- 1.1765 1.2879 1.1764 IR Inten -- 0.0000 36.4187 0.0000 Raman Activ -- 36.8119 0.0000 101.1325 Depolar (P) -- 0.4098 0.3473 0.3472 Depolar (U) -- 0.5814 0.5156 0.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.04 0.04 0.00 0.03 -0.01 0.00 2 6 -0.03 0.06 0.00 0.02 -0.06 0.00 0.01 -0.02 0.00 3 6 0.06 -0.04 0.00 -0.02 0.02 0.00 0.01 -0.02 0.00 4 6 -0.03 -0.02 0.00 0.03 -0.06 0.00 0.02 -0.02 0.00 5 6 -0.05 0.03 0.00 -0.04 0.04 0.00 -0.03 0.01 0.00 6 6 0.03 -0.06 0.00 0.02 -0.06 0.00 -0.01 0.02 0.00 7 6 -0.06 0.04 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 8 6 0.03 0.02 0.00 0.03 -0.06 0.00 -0.02 0.02 0.00 9 6 -0.05 0.08 0.00 -0.08 0.07 0.00 -0.09 0.05 0.00 10 6 0.05 -0.08 0.00 -0.08 0.07 0.00 0.09 -0.05 0.00 11 1 0.41 0.36 0.00 -0.14 -0.11 0.00 -0.01 -0.04 0.00 12 1 -0.41 0.06 0.00 0.57 -0.19 0.00 0.38 -0.11 0.00 13 1 0.10 -0.01 0.00 0.29 -0.03 0.00 0.56 -0.13 0.00 14 8 0.00 0.01 0.00 0.01 0.01 0.00 0.03 0.00 0.00 15 1 -0.41 -0.36 0.00 -0.14 -0.11 0.00 0.01 0.04 0.00 16 1 0.41 -0.06 0.00 0.57 -0.19 0.00 -0.38 0.11 0.00 17 1 -0.10 0.01 0.00 0.29 -0.03 0.00 -0.56 0.13 0.00 18 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 31 32 33 A A A Frequencies -- 1279.6557 1280.9474 1328.1904 Red. masses -- 2.8635 1.5674 2.7332 Frc consts -- 2.7627 1.5153 2.8408 IR Inten -- 0.0000 44.1188 58.5606 Raman Activ -- 13.6668 0.0000 0.0000 Depolar (P) -- 0.6318 0.7441 0.6490 Depolar (U) -- 0.7743 0.8533 0.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 -0.01 0.00 0.00 0.03 -0.13 0.00 2 6 0.08 -0.24 0.00 -0.05 0.12 0.00 -0.05 0.16 0.00 3 6 -0.04 0.06 0.00 0.03 -0.03 0.00 -0.01 -0.02 0.00 4 6 -0.05 0.01 0.00 0.00 0.01 0.00 0.06 -0.07 0.00 5 6 0.05 -0.09 0.00 -0.01 0.00 0.00 0.03 -0.13 0.00 6 6 -0.08 0.24 0.00 -0.05 0.12 0.00 -0.05 0.16 0.00 7 6 0.04 -0.06 0.00 0.03 -0.03 0.00 -0.01 -0.02 0.00 8 6 0.05 -0.01 0.00 0.00 0.01 0.00 0.06 -0.07 0.00 9 6 0.03 -0.03 0.00 -0.04 -0.06 0.00 0.02 0.14 0.00 10 6 -0.03 0.03 0.00 -0.04 -0.06 0.00 0.02 0.14 0.00 11 1 0.33 0.50 0.00 -0.09 -0.18 0.00 -0.31 -0.39 0.00 12 1 -0.07 0.02 0.00 -0.15 0.04 0.00 0.12 -0.08 0.00 13 1 0.18 -0.13 0.00 0.62 -0.15 0.00 -0.39 -0.04 0.00 14 8 -0.01 -0.04 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 15 1 -0.33 -0.50 0.00 -0.09 -0.18 0.00 -0.31 -0.39 0.00 16 1 0.07 -0.02 0.00 -0.15 0.04 0.00 0.12 -0.08 0.00 17 1 -0.18 0.13 0.00 0.62 -0.15 0.00 -0.39 -0.04 0.00 18 8 0.01 0.04 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 34 35 36 A A A Frequencies -- 1425.1513 1425.9308 1467.0310 Red. masses -- 1.5731 1.9730 5.2284 Frc consts -- 1.8825 2.3636 6.6298 IR Inten -- 0.0000 22.4932 0.0000 Raman Activ -- 12.3142 0.0000 62.6154 Depolar (P) -- 0.3685 0.5462 0.6785 Depolar (U) -- 0.5385 0.7065 0.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.06 -0.02 0.00 -0.02 0.12 0.00 2 6 0.02 -0.03 0.00 -0.03 0.07 0.00 0.03 -0.08 0.00 3 6 0.04 0.10 0.00 -0.04 -0.14 0.00 0.00 0.09 0.00 4 6 0.06 -0.04 0.00 -0.07 0.08 0.00 0.10 -0.13 0.00 5 6 -0.05 0.01 0.00 0.06 -0.02 0.00 0.02 -0.12 0.00 6 6 -0.02 0.03 0.00 -0.03 0.07 0.00 -0.03 0.08 0.00 7 6 -0.04 -0.10 0.00 -0.04 -0.14 0.00 0.00 -0.09 0.00 8 6 -0.06 0.04 0.00 -0.07 0.08 0.00 -0.10 0.13 0.00 9 6 -0.01 -0.06 0.00 0.00 -0.02 0.00 -0.02 0.37 0.00 10 6 0.01 0.06 0.00 0.00 -0.02 0.00 0.02 -0.37 0.00 11 1 -0.24 -0.23 0.00 0.30 0.26 0.00 -0.24 -0.18 0.00 12 1 -0.52 0.08 0.00 0.54 -0.05 0.00 -0.07 -0.09 0.00 13 1 0.29 -0.07 0.00 -0.04 0.01 0.00 -0.45 -0.01 0.00 14 8 0.04 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 15 1 0.24 0.23 0.00 0.30 0.26 0.00 0.24 0.18 0.00 16 1 0.52 -0.08 0.00 0.54 -0.05 0.00 0.07 0.09 0.00 17 1 -0.29 0.07 0.00 -0.04 0.01 0.00 0.45 0.01 0.00 18 8 -0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1619.3552 1622.1184 1661.4890 Red. masses -- 8.1013 7.6207 7.1960 Frc consts -- 12.5166 11.8143 11.7040 IR Inten -- 7.6434 0.0000 2.8784 Raman Activ -- 0.0000 103.5105 0.0000 Depolar (P) -- 0.5099 0.3590 0.7381 Depolar (U) -- 0.6754 0.5283 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.07 0.00 0.28 0.01 0.00 0.04 -0.01 0.00 2 6 0.07 0.03 0.00 -0.04 0.00 0.00 0.08 0.05 0.00 3 6 0.01 0.01 0.00 -0.26 -0.12 0.00 0.32 0.13 0.00 4 6 0.07 -0.03 0.00 0.24 0.07 0.00 -0.37 -0.06 0.00 5 6 0.39 0.07 0.00 -0.28 -0.01 0.00 0.04 -0.01 0.00 6 6 0.07 0.03 0.00 0.04 0.00 0.00 0.08 0.05 0.00 7 6 0.01 0.01 0.00 0.26 0.12 0.00 0.32 0.13 0.00 8 6 0.07 -0.03 0.00 -0.24 -0.07 0.00 -0.37 -0.06 0.00 9 6 -0.37 -0.07 0.00 0.26 0.06 0.00 0.03 0.00 0.00 10 6 -0.37 -0.07 0.00 -0.26 -0.06 0.00 0.03 0.00 0.00 11 1 -0.02 -0.04 0.00 0.00 0.25 0.00 0.02 -0.29 0.00 12 1 -0.18 0.02 0.00 -0.06 0.17 0.00 0.28 -0.25 0.00 13 1 -0.27 0.27 0.00 0.27 -0.17 0.00 -0.04 0.01 0.00 14 8 -0.09 -0.02 0.00 -0.02 -0.03 0.00 -0.09 -0.04 0.00 15 1 -0.02 -0.04 0.00 0.00 -0.25 0.00 0.02 -0.29 0.00 16 1 -0.18 0.02 0.00 0.06 -0.17 0.00 0.28 -0.25 0.00 17 1 -0.27 0.27 0.00 -0.27 0.17 0.00 -0.04 0.01 0.00 18 8 -0.09 -0.02 0.00 0.02 0.03 0.00 -0.09 -0.04 0.00 40 41 42 A A A Frequencies -- 1708.9214 1726.7362 1733.9422 Red. masses -- 6.9311 10.9157 9.5981 Frc consts -- 11.9261 19.1757 17.0022 IR Inten -- 0.0000 0.0000 562.7558 Raman Activ -- 755.3401 370.6021 0.0000 Depolar (P) -- 0.2406 0.3040 0.3139 Depolar (U) -- 0.3879 0.4663 0.4778 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.04 0.00 0.01 0.00 0.00 -0.12 -0.02 0.00 2 6 -0.06 -0.01 0.00 0.50 0.18 0.00 0.45 0.16 0.00 3 6 0.21 0.09 0.00 -0.04 -0.03 0.00 -0.12 -0.06 0.00 4 6 -0.28 -0.04 0.00 -0.04 0.01 0.00 0.07 0.01 0.00 5 6 -0.20 -0.04 0.00 -0.01 0.00 0.00 -0.12 -0.02 0.00 6 6 0.06 0.01 0.00 -0.50 -0.18 0.00 0.45 0.16 0.00 7 6 -0.21 -0.09 0.00 0.04 0.03 0.00 -0.12 -0.06 0.00 8 6 0.28 0.04 0.00 0.04 -0.01 0.00 0.07 0.01 0.00 9 6 0.29 0.07 0.00 0.09 0.01 0.00 0.05 0.02 0.00 10 6 -0.29 -0.07 0.00 -0.09 -0.01 0.00 0.05 0.02 0.00 11 1 -0.02 -0.22 0.00 0.15 0.17 0.00 0.13 0.23 0.00 12 1 0.31 -0.19 0.00 0.08 -0.02 0.00 -0.03 0.04 0.00 13 1 0.17 -0.14 0.00 -0.18 0.02 0.00 0.24 -0.10 0.00 14 8 0.00 0.00 0.00 0.32 0.11 0.00 -0.28 -0.09 0.00 15 1 0.02 0.22 0.00 -0.15 -0.17 0.00 0.13 0.23 0.00 16 1 -0.31 0.19 0.00 -0.08 0.02 0.00 -0.03 0.04 0.00 17 1 -0.17 0.14 0.00 0.18 -0.02 0.00 0.24 -0.10 0.00 18 8 0.00 0.00 0.00 -0.32 -0.11 0.00 -0.28 -0.09 0.00 43 44 45 A A A Frequencies -- 3188.4540 3188.4776 3206.5882 Red. masses -- 1.0891 1.0894 1.0919 Frc consts -- 6.5234 6.5255 6.6150 IR Inten -- 0.0174 11.0295 7.9388 Raman Activ -- 92.4429 0.1456 0.0002 Depolar (P) -- 0.5233 0.5237 0.3470 Depolar (U) -- 0.6870 0.6874 0.5152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.06 0.00 -0.01 -0.06 0.00 0.00 0.00 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 0.13 -0.11 0.00 0.14 -0.12 0.00 0.00 0.00 0.00 12 1 0.15 0.63 0.00 0.16 0.69 0.00 0.01 0.04 0.00 13 1 -0.02 -0.08 0.00 -0.01 -0.04 0.00 0.17 0.68 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 0.12 0.00 0.13 -0.11 0.00 0.00 0.00 0.00 16 1 -0.16 -0.69 0.00 0.15 0.64 0.00 0.01 0.04 0.00 17 1 0.02 0.08 0.00 -0.01 -0.03 0.00 0.17 0.68 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3206.7700 3225.1724 3225.4452 Red. masses -- 1.0913 1.0954 1.0954 Frc consts -- 6.6117 6.7135 6.7145 IR Inten -- 0.0000 10.1072 0.0001 Raman Activ -- 226.0018 0.0052 351.4074 Depolar (P) -- 0.3479 0.2348 0.2357 Depolar (U) -- 0.5162 0.3803 0.3815 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.04 0.00 0.05 -0.04 0.00 4 6 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 5 6 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.04 0.00 -0.05 0.04 0.00 8 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 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 0.04 -0.03 0.00 0.52 -0.44 0.00 -0.52 0.44 0.00 12 1 0.01 0.07 0.00 -0.04 -0.16 0.00 0.04 0.17 0.00 13 1 0.17 0.68 0.00 0.00 0.01 0.00 0.01 0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.03 0.00 0.52 -0.44 0.00 0.52 -0.44 0.00 16 1 -0.01 -0.07 0.00 -0.04 -0.16 0.00 -0.04 -0.17 0.00 17 1 -0.17 -0.68 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 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 8 and mass 15.99491 Molecular mass: 158.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 682.205782957.845123640.05089 X 0.99992 -0.01300 -0.00001 Y 0.01300 0.99992 0.00000 Z 0.00001 0.00000 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) 0.12696 0.02928 0.02379 Rotational constants (GHZ): 2.64545 0.61015 0.49580 Zero-point vibrational energy 347535.9 (Joules/Mol) 83.06307 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.27 233.22 250.48 381.98 416.18 (Kelvin) 543.79 545.22 620.55 646.63 706.38 745.84 833.90 837.12 987.68 1040.00 1055.45 1098.16 1150.58 1236.66 1249.15 1284.85 1321.99 1323.35 1342.49 1447.54 1452.47 1623.89 1646.14 1727.57 1762.91 1841.14 1843.00 1910.97 2050.47 2051.59 2110.73 2329.89 2333.86 2390.51 2458.75 2484.39 2494.75 4587.47 4587.50 4613.56 4613.82 4640.30 4640.69 Zero-point correction= 0.132369 (Hartree/Particle) Thermal correction to Energy= 0.141138 Thermal correction to Enthalpy= 0.142083 Thermal correction to Gibbs Free Energy= 0.098227 Sum of electronic and zero-point Energies= -534.952596 Sum of electronic and thermal Energies= -534.943827 Sum of electronic and thermal Enthalpies= -534.942883 Sum of electronic and thermal Free Energies= -534.986738 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.566 34.935 92.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.375 Vibrational 86.788 28.974 20.844 Vibration 1 0.598 1.968 4.123 Vibration 2 0.622 1.889 2.525 Vibration 3 0.627 1.874 2.391 Vibration 4 0.671 1.736 1.625 Vibration 5 0.686 1.694 1.478 Vibration 6 0.748 1.517 1.047 Vibration 7 0.749 1.515 1.043 Vibration 8 0.792 1.402 0.854 Vibration 9 0.808 1.362 0.798 Vibration 10 0.847 1.270 0.681 Vibration 11 0.873 1.209 0.614 Vibration 12 0.936 1.075 0.486 Vibration 13 0.939 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.658625D-45 -45.181362 -104.033930 Total V=0 0.506082D+16 15.704220 36.160304 Vib (Bot) 0.869361D-59 -59.060800 -135.992517 Vib (Bot) 1 0.290103D+01 0.462552 1.065065 Vib (Bot) 2 0.124641D+01 0.095661 0.220267 Vib (Bot) 3 0.115601D+01 0.062963 0.144979 Vib (Bot) 4 0.729600D+00 -0.136915 -0.315259 Vib (Bot) 5 0.661384D+00 -0.179546 -0.413420 Vib (Bot) 6 0.479066D+00 -0.319605 -0.735918 Vib (Bot) 7 0.477475D+00 -0.321049 -0.739243 Vib (Bot) 8 0.403567D+00 -0.394085 -0.907413 Vib (Bot) 9 0.381744D+00 -0.418228 -0.963005 Vib (Bot) 10 0.337439D+00 -0.471805 -1.086371 Vib (Bot) 11 0.311841D+00 -0.506066 -1.165260 Vib (Bot) 12 0.263023D+00 -0.580007 -1.335515 Vib (Bot) 13 0.261423D+00 -0.582656 -1.341614 Vib (V=0) 0.668009D+02 1.824783 4.201717 Vib (V=0) 1 0.344380D+01 0.537038 1.236576 Vib (V=0) 2 0.184296D+01 0.265515 0.611372 Vib (V=0) 3 0.175951D+01 0.245392 0.565037 Vib (V=0) 4 0.138449D+01 0.141289 0.325329 Vib (V=0) 5 0.132911D+01 0.123562 0.284512 Vib (V=0) 6 0.119246D+01 0.076445 0.176020 Vib (V=0) 7 0.119136D+01 0.076044 0.175098 Vib (V=0) 8 0.114255D+01 0.057874 0.133260 Vib (V=0) 9 0.112907D+01 0.052721 0.121394 Vib (V=0) 10 0.110321D+01 0.042659 0.098226 Vib (V=0) 11 0.108928D+01 0.037138 0.085512 Vib (V=0) 12 0.106496D+01 0.027334 0.062938 Vib (V=0) 13 0.106422D+01 0.027031 0.062240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780895D+08 7.892592 18.173366 Rotational 0.970165D+06 5.986846 13.785221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068435 0.000082686 0.000008158 2 6 -0.000098973 0.000189341 -0.000024066 3 6 -0.000036057 -0.000005569 0.000008229 4 6 0.000037559 -0.000052622 0.000000717 5 6 0.000068736 -0.000082758 -0.000001763 6 6 0.000098664 -0.000189304 0.000005374 7 6 0.000036709 0.000005974 -0.000001779 8 6 -0.000038281 0.000052292 -0.000001522 9 6 -0.000102368 0.000214338 -0.000000279 10 6 0.000102391 -0.000214149 0.000000967 11 1 -0.000003301 0.000012997 -0.000000078 12 1 -0.000002657 0.000008577 -0.000000938 13 1 -0.000024627 0.000011287 0.000000046 14 8 -0.000070898 0.000098776 -0.000001907 15 1 0.000003192 -0.000013100 0.000000259 16 1 0.000002821 -0.000008557 0.000000238 17 1 0.000024572 -0.000011262 -0.000000151 18 8 0.000070955 -0.000098946 0.000008494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214338 RMS 0.000070788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000068( 1) 0.000083( 19) 0.000008( 37) 2 C -0.000099( 2) 0.000189( 20) -0.000024( 38) 3 C -0.000036( 3) -0.000006( 21) 0.000008( 39) 4 C 0.000038( 4) -0.000053( 22) 0.000001( 40) 5 C 0.000069( 5) -0.000083( 23) -0.000002( 41) 6 C 0.000099( 6) -0.000189( 24) 0.000005( 42) 7 C 0.000037( 7) 0.000006( 25) -0.000002( 43) 8 C -0.000038( 8) 0.000052( 26) -0.000002( 44) 9 C -0.000102( 9) 0.000214( 27) 0.000000( 45) 10 C 0.000102( 10) -0.000214( 28) 0.000001( 46) 11 H -0.000003( 11) 0.000013( 29) 0.000000( 47) 12 H -0.000003( 12) 0.000009( 30) -0.000001( 48) 13 H -0.000025( 13) 0.000011( 31) 0.000000( 49) 14 O -0.000071( 14) 0.000099( 32) -0.000002( 50) 15 H 0.000003( 15) -0.000013( 33) 0.000000( 51) 16 H 0.000003( 16) -0.000009( 34) 0.000000( 52) 17 H 0.000025( 17) -0.000011( 35) 0.000000( 53) 18 O 0.000071( 18) -0.000099( 36) 0.000008( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000214338 RMS 0.000070788 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 --- 0.00201 0.00448 0.00699 0.01362 0.01525 Eigenvalues --- 0.01665 0.01951 0.04044 0.04092 0.04767 Eigenvalues --- 0.04876 0.05300 0.05447 0.06467 0.06684 Eigenvalues --- 0.07479 0.07834 0.08461 0.09934 0.09973 Eigenvalues --- 0.13004 0.14574 0.15577 0.15653 0.21122 Eigenvalues --- 0.23863 0.25804 0.29025 0.29198 0.30030 Eigenvalues --- 0.30680 0.40769 0.49245 0.53994 0.57578 Eigenvalues --- 0.67220 0.75361 0.83776 0.90036 0.92017 Eigenvalues --- 1.00565 1.06739 1.27194 1.28313 1.38119 Eigenvalues --- 1.39544 1.50679 1.51279 Angle between quadratic step and forces= 60.78 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000003 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.73813 -0.00007 0.00000 -0.00012 -0.00014 0.73799 Y1 -3.39294 0.00008 0.00000 -0.00001 -0.00002 -3.39296 Z1 0.00006 0.00001 0.00000 -0.00002 -0.00003 0.00003 X2 3.53086 -0.00010 0.00000 -0.00030 -0.00032 3.53055 Y2 -3.38487 0.00019 0.00000 0.00030 0.00029 -3.38459 Z2 0.00017 -0.00002 0.00000 -0.00012 -0.00012 0.00005 X3 4.77224 -0.00004 0.00000 -0.00020 -0.00020 4.77203 Y3 -0.88569 -0.00001 0.00000 0.00002 0.00000 -0.88569 Z3 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 X4 3.40171 0.00004 0.00000 -0.00001 0.00000 3.40171 Y4 1.26161 -0.00005 0.00000 0.00004 0.00002 1.26163 Z4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 X5 -0.73813 0.00007 0.00000 0.00012 0.00014 -0.73799 Y5 3.39294 -0.00008 0.00000 0.00002 0.00002 3.39296 Z5 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 X6 -3.53086 0.00010 0.00000 0.00030 0.00032 -3.53055 Y6 3.38487 -0.00019 0.00000 -0.00030 -0.00029 3.38459 Z6 -0.00008 0.00001 0.00000 0.00003 0.00002 -0.00006 X7 -4.77224 0.00004 0.00000 0.00020 0.00020 -4.77203 Y7 0.88568 0.00001 0.00000 -0.00002 0.00001 0.88569 Z7 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00004 X8 -3.40171 -0.00004 0.00000 0.00000 0.00000 -3.40171 Y8 -1.26161 0.00005 0.00000 -0.00004 -0.00002 -1.26163 Z8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X9 0.64658 -0.00010 0.00000 -0.00006 -0.00005 0.64653 Y9 1.22888 0.00021 0.00000 0.00024 0.00024 1.22912 Z9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 X10 -0.64658 0.00010 0.00000 0.00006 0.00005 -0.64653 Y10 -1.22888 -0.00021 0.00000 -0.00024 -0.00024 -1.22912 Z10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X11 6.82344 0.00000 0.00000 -0.00021 -0.00022 6.82322 Y11 -0.88165 0.00001 0.00000 0.00000 -0.00003 -0.88168 Z11 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 X12 4.31958 0.00000 0.00000 0.00007 0.00009 4.31966 Y12 3.10043 0.00001 0.00000 0.00002 0.00000 3.10042 Z12 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 X13 0.15697 -0.00002 0.00000 -0.00039 -0.00037 0.15661 Y13 5.24149 0.00001 0.00000 0.00026 0.00026 5.24175 Z13 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 X14 -4.74012 -0.00007 0.00000 0.00021 0.00024 -4.73988 Y14 5.36946 0.00010 0.00000 -0.00012 -0.00010 5.36936 Z14 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 X15 -6.82344 0.00000 0.00000 0.00021 0.00022 -6.82322 Y15 0.88165 -0.00001 0.00000 0.00000 0.00003 0.88168 Z15 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 X16 -4.31958 0.00000 0.00000 -0.00007 -0.00009 -4.31966 Y16 -3.10043 -0.00001 0.00000 -0.00002 0.00000 -3.10042 Z16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 X17 -0.15697 0.00002 0.00000 0.00039 0.00037 -0.15661 Y17 -5.24149 -0.00001 0.00000 -0.00026 -0.00026 -5.24175 Z17 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00005 X18 4.74012 0.00007 0.00000 -0.00021 -0.00024 4.73988 Y18 -5.36946 -0.00010 0.00000 0.00012 0.00010 -5.36936 Z18 0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.412416D-07 Optimization completed. -- Stationary point found. 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 2 hours 21 minutes 25.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 03:10:12 2010.