Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4568. 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; ------ Phenol ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46155 -0.82018 0.0001 C 0.93675 -0.79439 0.00015 C 1.60718 0.43015 0. C 0.89345 1.62849 -0.0002 C -0.50452 1.59231 -0.00025 C -1.18525 0.37764 -0.0001 H 1.49801 -1.72766 0.0003 H 2.694 0.44087 0.00004 H 1.41801 2.57939 -0.00031 H -1.07163 2.51951 -0.00041 H -2.27001 0.3339 -0.00014 O -1.17811 -1.98701 0.00023 H -0.5599 -2.73403 0.00041 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 -0.461549 -0.820184 0.000100 2 6 0 0.936752 -0.794392 0.000151 3 6 0 1.607182 0.430146 0.000003 4 6 0 0.893450 1.628492 -0.000198 5 6 0 -0.504517 1.592310 -0.000250 6 6 0 -1.185252 0.377641 -0.000101 7 1 0 1.498014 -1.727661 0.000304 8 1 0 2.693996 0.440868 0.000044 9 1 0 1.418006 2.579386 -0.000311 10 1 0 -1.071630 2.519506 -0.000405 11 1 0 -2.270007 0.333905 -0.000138 12 8 0 -1.178110 -1.987006 0.000232 13 1 0 -0.559898 -2.734034 0.000409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398538 0.000000 3 C 2.417223 1.396055 0.000000 4 C 2.798577 2.423271 1.394793 0.000000 5 C 2.412876 2.788118 2.410373 1.398436 0.000000 6 C 1.399476 2.424163 2.792928 2.426032 1.392415 7 H 2.159491 1.089039 2.160567 3.410170 3.877156 8 H 3.398193 2.147970 1.086867 2.156946 3.399457 9 H 3.884559 3.407929 2.157549 1.085982 2.161114 10 H 3.394957 3.874987 3.397273 2.157649 1.086881 11 H 2.145330 3.399464 3.878383 3.418102 2.168072 12 O 1.369283 2.427956 3.687882 4.166916 3.642147 13 H 1.916376 2.449934 3.835136 4.598245 4.326698 6 7 8 9 10 6 C 0.000000 7 H 3.410604 0.000000 8 H 3.879764 2.476467 0.000000 9 H 3.409491 4.307790 2.490263 0.000000 10 H 2.144877 4.964021 4.301242 2.490356 0.000000 11 H 1.085636 4.295118 4.965156 4.317826 2.492582 12 O 2.364659 2.688662 4.570315 5.252785 4.507771 13 H 3.173892 2.290806 4.546189 5.669615 5.278405 11 12 13 11 H 0.000000 12 O 2.564930 0.000000 13 H 3.512367 0.969658 0.000000 Stoichiometry C6H6O Framework group C1[X(C6H6O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940818 -0.024290 -0.000100 2 6 0 -0.263948 1.199539 -0.000151 3 6 0 1.131967 1.219307 -0.000003 4 6 0 1.857272 0.027931 0.000198 5 6 0 1.171374 -1.190744 0.000250 6 6 0 -0.220638 -1.224236 0.000101 7 1 0 -0.826283 2.132162 -0.000304 8 1 0 1.649815 2.174877 -0.000044 9 1 0 2.943091 0.046768 0.000311 10 1 0 1.725606 -2.125697 0.000405 11 1 0 -0.766703 -2.162543 0.000138 12 8 0 -2.307300 -0.111828 -0.000232 13 1 0 -2.678386 0.784013 -0.000409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6460342 2.6129705 1.7862831 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.777888173309 -0.045900528786 -0.000189772671 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 -1.777888173309 -0.045900528786 -0.000189772671 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 -1.777888173309 -0.045900528786 -0.000189772671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.777888173309 -0.045900528786 -0.000189772671 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.498789348840 2.266800786115 -0.000284556817 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 -0.498789348840 2.266800786115 -0.000284556817 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 -0.498789348840 2.266800786115 -0.000284556817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.498789348840 2.266800786115 -0.000284556817 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.139107059552 2.304156949332 -0.000006042913 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 2.139107059552 2.304156949332 -0.000006042913 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 2.139107059552 2.304156949332 -0.000006042913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.139107059552 2.304156949332 -0.000006042913 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.509735837779 0.052781043858 0.000373276711 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 3.509735837779 0.052781043858 0.000373276711 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 3.509735837779 0.052781043858 0.000373276711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.509735837779 0.052781043858 0.000373276711 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.213576698591 -2.250179417545 0.000471522269 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 2.213576698591 -2.250179417545 0.000471522269 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 2.213576698591 -2.250179417545 0.000471522269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.213576698591 -2.250179417545 0.000471522269 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.416944928647 -2.313471539504 0.000190532446 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 -0.416944928647 -2.313471539504 0.000190532446 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 -0.416944928647 -2.313471539504 0.000190532446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.416944928647 -2.313471539504 0.000190532446 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.561449520715 4.029202702153 -0.000574284715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.561449520715 4.029202702153 -0.000574284715 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.117699257718 4.109921527374 -0.000083798719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.117699257718 4.109921527374 -0.000083798719 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.561635347078 0.088378014176 0.000587212607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.561635347078 0.088378014176 0.000587212607 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.260922417715 -4.016985744039 0.000765892260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.260922417715 -4.016985744039 0.000765892260 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.448859331336 -4.086613341764 0.000260221200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.448859331336 -4.086613341764 0.000260221200 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 -4.360164334150 -0.211324513633 -0.000439040606 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 O12 Shell 36 SP 3 bf 102 - 105 -4.360164334150 -0.211324513633 -0.000439040606 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 O12 Shell 37 SP 1 bf 106 - 109 -4.360164334150 -0.211324513633 -0.000439040606 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 -4.360164334150 -0.211324513633 -0.000439040606 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.061416368017 1.481569190348 -0.000772671944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.061416368017 1.481569190348 -0.000772671944 0.1612777588D+00 0.1000000000D+01 There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 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) 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) 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) = -307.464867578 A.U. after 14 cycles Convg = 0.5090D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 28 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 227 with in-core refinement. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17733 -10.24764 -10.19085 -10.18889 -10.18832 Alpha occ. eigenvalues -- -10.18224 -10.18108 -1.05710 -0.84471 -0.74479 Alpha occ. eigenvalues -- -0.73338 -0.62073 -0.59817 -0.54050 -0.49529 Alpha occ. eigenvalues -- -0.46147 -0.43479 -0.42057 -0.40282 -0.38570 Alpha occ. eigenvalues -- -0.35818 -0.33707 -0.33064 -0.24896 -0.21895 Alpha virt. eigenvalues -- 0.00131 0.01703 0.06869 0.09361 0.14471 Alpha virt. eigenvalues -- 0.15675 0.16993 0.18886 0.18958 0.24366 Alpha virt. eigenvalues -- 0.29997 0.30564 0.34333 0.35419 0.48316 Alpha virt. eigenvalues -- 0.51556 0.52447 0.54908 0.56940 0.59604 Alpha virt. eigenvalues -- 0.59956 0.60481 0.61408 0.61825 0.62089 Alpha virt. eigenvalues -- 0.64311 0.66472 0.67533 0.75446 0.75798 Alpha virt. eigenvalues -- 0.83695 0.83764 0.85259 0.86634 0.89526 Alpha virt. eigenvalues -- 0.92810 0.93480 0.95623 0.95757 0.98999 Alpha virt. eigenvalues -- 1.04038 1.10017 1.11559 1.17388 1.20396 Alpha virt. eigenvalues -- 1.25048 1.27004 1.35931 1.37562 1.44519 Alpha virt. eigenvalues -- 1.44598 1.46905 1.49387 1.51431 1.67746 Alpha virt. eigenvalues -- 1.73429 1.77106 1.79182 1.85129 1.89867 Alpha virt. eigenvalues -- 1.92919 1.96838 1.97282 1.97836 2.07164 Alpha virt. eigenvalues -- 2.11757 2.13499 2.14925 2.24797 2.25434 Alpha virt. eigenvalues -- 2.31035 2.31227 2.40050 2.49561 2.53515 Alpha virt. eigenvalues -- 2.57023 2.64764 2.65914 2.72004 2.72513 Alpha virt. eigenvalues -- 2.74501 2.83375 2.94984 3.09956 3.41640 Alpha virt. eigenvalues -- 3.93456 4.08838 4.11688 4.17796 4.32958 Alpha virt. eigenvalues -- 4.40684 4.72664 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17733 -10.24764 -10.19085 -10.18889 -10.18832 1 1 C 1S -0.00004 0.99294 -0.00050 -0.00013 -0.00470 2 2S 0.00016 0.04930 0.00002 0.00008 -0.00088 3 2PX -0.00043 -0.00087 -0.00003 -0.00002 -0.00017 4 2PY -0.00009 -0.00002 -0.00004 0.00002 -0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.01351 74 4XZ 0.00586 75 4YZ 0.00320 76 6 C 1S 1.99184 77 2S 0.70637 78 2PX 0.76033 79 2PY 0.74174 80 2PZ 0.59507 81 3S 0.51133 82 3PX 0.19077 83 3PY 0.20198 84 3PZ 0.45007 85 4XX 0.00316 86 4YY 0.00798 87 4ZZ -0.02430 88 4XY 0.01410 89 4XZ 0.00488 90 4YZ 0.00291 91 7 H 1S 0.53270 92 2S 0.35072 93 8 H 1S 0.53363 94 2S 0.33632 95 9 H 1S 0.53325 96 2S 0.34098 97 10 H 1S 0.53367 98 2S 0.33554 99 11 H 1S 0.52983 100 2S 0.33139 101 12 O 1S 1.99227 102 2S 0.89911 103 2PX 0.86302 104 2PY 0.94690 105 2PZ 1.12072 106 3S 1.00504 107 3PX 0.48992 108 3PY 0.56023 109 3PZ 0.74012 110 4XX 0.01001 111 4YY 0.01582 112 4ZZ -0.01382 113 4XY 0.00746 114 4XZ 0.00421 115 4YZ 0.00164 116 13 H 1S 0.47576 117 2S 0.11790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.480519 0.505850 -0.003004 -0.040088 -0.013246 0.544590 2 C 0.505850 5.083354 0.503731 -0.041700 -0.038794 -0.073354 3 C -0.003004 0.503731 4.853494 0.556358 -0.026509 -0.036624 4 C -0.040088 -0.041700 0.556358 4.869035 0.544397 -0.037686 5 C -0.013246 -0.038794 -0.026509 0.544397 4.844333 0.543415 6 C 0.544590 -0.073354 -0.036624 -0.037686 0.543415 4.946511 7 H -0.047398 0.345232 -0.036394 0.004709 0.000433 0.005250 8 H 0.003308 -0.038314 0.355270 -0.041499 0.004726 0.000706 9 H 0.000709 0.004992 -0.043033 0.360166 -0.042910 0.004529 10 H 0.004502 0.000639 0.004918 -0.043467 0.358749 -0.041800 11 H -0.037409 0.006883 0.000064 0.004890 -0.042981 0.347635 12 O 0.283270 -0.059476 0.004336 0.000268 0.002825 -0.051273 13 H -0.031596 -0.004348 0.000522 -0.000015 -0.000194 0.006335 7 8 9 10 11 12 1 C -0.047398 0.003308 0.000709 0.004502 -0.037409 0.283270 2 C 0.345232 -0.038314 0.004992 0.000639 0.006883 -0.059476 3 C -0.036394 0.355270 -0.043033 0.004918 0.000064 0.004336 4 C 0.004709 -0.041499 0.360166 -0.043467 0.004890 0.000268 5 C 0.000433 0.004726 -0.042910 0.358749 -0.042981 0.002825 6 C 0.005250 0.000706 0.004529 -0.041800 0.347635 -0.051273 7 H 0.616439 -0.006225 -0.000175 0.000014 -0.000177 -0.005707 8 H -0.006225 0.597738 -0.005506 -0.000198 0.000015 -0.000056 9 H -0.000175 -0.005506 0.601161 -0.005554 -0.000155 0.000002 10 H 0.000014 -0.000198 -0.005554 0.597796 -0.006333 -0.000060 11 H -0.000177 0.000015 -0.000155 -0.006333 0.590475 -0.001370 12 O -0.005707 -0.000056 0.000002 -0.000060 -0.001370 8.227962 13 H 0.007420 -0.000015 -0.000001 0.000006 -0.000321 0.241921 13 1 C -0.031596 2 C -0.004348 3 C 0.000522 4 C -0.000015 5 C -0.000194 6 C 0.006335 7 H 0.007420 8 H -0.000015 9 H -0.000001 10 H 0.000006 11 H -0.000321 12 O 0.241921 13 H 0.373942 Mulliken atomic charges: 1 1 C 0.349993 2 C -0.194697 3 C -0.133131 4 C -0.135367 5 C -0.134244 6 C -0.158234 7 H 0.116578 8 H 0.130050 9 H 0.125775 10 H 0.130790 11 H 0.138784 12 O -0.642641 13 H 0.406344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349993 2 C -0.078119 3 C -0.003081 4 C -0.009593 5 C -0.003453 6 C -0.019450 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236297 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.555634 2 C -0.138300 3 C 0.069367 4 C -0.128841 5 C 0.081076 6 C -0.127285 7 H 0.009289 8 H 0.016084 9 H 0.017812 10 H 0.016410 11 H 0.039338 12 O -0.690014 13 H 0.279429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555634 2 C -0.129011 3 C 0.085452 4 C -0.111029 5 C 0.097486 6 C -0.087947 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.410585 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0655 Y= 1.3529 Z= -0.0002 Tot= 1.3545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6447 YY= -35.3060 ZZ= -43.7461 XY= -4.4132 XZ= 0.0014 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9209 YY= 3.2595 ZZ= -5.1805 XY= -4.4132 XZ= 0.0014 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7553 YYY= 0.1775 ZZZ= -0.0018 XYY= -5.1359 XXY= 12.5930 XXZ= -0.0018 XZZ= -5.5064 YZZ= -0.0223 YYZ= -0.0006 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.4951 YYYY= -273.8050 ZZZZ= -43.3594 XXXY= -36.4156 XXXZ= -0.0132 YYYX= -2.7381 YYYZ= 0.0087 ZZZX= -0.0273 ZZZY= 0.0145 XXYY= -118.1496 XXZZ= -99.5701 YYZZ= -62.1885 XXYZ= -0.0024 YYXZ= -0.0057 ZZXY= -0.5415 N-N= 2.707336843987D+02 E-N=-1.256552115756D+03 KE= 3.045607011797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17733 29.02599 2 (A)--O -10.24764 15.88485 3 (A)--O -10.19085 15.87927 4 (A)--O -10.18889 15.87993 5 (A)--O -10.18832 15.88088 6 (A)--O -10.18224 15.88006 7 (A)--O -10.18108 15.88104 8 (A)--O -1.05710 2.54304 9 (A)--O -0.84471 1.54012 10 (A)--O -0.74479 1.59676 11 (A)--O -0.73338 1.73713 12 (A)--O -0.62073 1.54352 13 (A)--O -0.59817 1.60397 14 (A)--O -0.54050 1.43835 15 (A)--O -0.49529 1.30472 16 (A)--O -0.46147 1.53995 17 (A)--O -0.43479 1.37160 18 (A)--O -0.42057 1.22126 19 (A)--O -0.40282 1.45738 20 (A)--O -0.38570 1.92361 21 (A)--O -0.35818 1.51530 22 (A)--O -0.33707 1.59081 23 (A)--O -0.33064 1.40825 24 (A)--O -0.24896 1.11985 25 (A)--O -0.21895 1.51270 26 (A)--V 0.00131 1.35234 27 (A)--V 0.01703 1.54813 28 (A)--V 0.06869 1.25011 29 (A)--V 0.09361 1.04681 30 (A)--V 0.14471 1.00933 31 (A)--V 0.15675 1.07618 32 (A)--V 0.16993 1.75544 33 (A)--V 0.18886 1.16499 34 (A)--V 0.18958 1.20684 35 (A)--V 0.24366 2.36502 36 (A)--V 0.29997 1.57072 37 (A)--V 0.30564 1.52297 38 (A)--V 0.34333 1.72928 39 (A)--V 0.35419 1.90782 40 (A)--V 0.48316 1.64890 41 (A)--V 0.51556 2.35650 42 (A)--V 0.52447 1.99763 43 (A)--V 0.54908 1.72848 44 (A)--V 0.56940 2.19177 45 (A)--V 0.59604 2.22526 46 (A)--V 0.59956 2.04365 47 (A)--V 0.60481 2.08177 48 (A)--V 0.61408 2.36151 49 (A)--V 0.61825 2.30951 50 (A)--V 0.62089 2.13921 51 (A)--V 0.64311 2.19876 52 (A)--V 0.66472 2.20075 53 (A)--V 0.67533 2.21537 54 (A)--V 0.75446 2.67222 55 (A)--V 0.75798 2.22814 56 (A)--V 0.83695 2.78046 57 (A)--V 0.83764 2.91029 58 (A)--V 0.85259 2.59522 59 (A)--V 0.86634 2.63359 60 (A)--V 0.89526 2.92939 61 (A)--V 0.92810 2.61953 62 (A)--V 0.93480 2.60836 63 (A)--V 0.95623 3.42250 64 (A)--V 0.95757 2.49687 65 (A)--V 0.98999 2.53643 66 (A)--V 1.04038 2.51164 67 (A)--V 1.10017 2.34336 68 (A)--V 1.11559 2.29032 69 (A)--V 1.17388 2.38198 70 (A)--V 1.20396 2.41181 71 (A)--V 1.25048 2.39111 72 (A)--V 1.27004 2.91225 73 (A)--V 1.35931 2.48630 74 (A)--V 1.37562 2.52367 75 (A)--V 1.44519 2.55039 76 (A)--V 1.44598 2.60553 77 (A)--V 1.46905 2.64304 78 (A)--V 1.49387 2.66997 79 (A)--V 1.51431 2.69036 80 (A)--V 1.67746 2.88421 81 (A)--V 1.73429 2.82046 82 (A)--V 1.77106 3.09781 83 (A)--V 1.79182 3.11391 84 (A)--V 1.85129 3.17332 85 (A)--V 1.89867 3.12704 86 (A)--V 1.92919 3.31696 87 (A)--V 1.96838 3.52064 88 (A)--V 1.97282 3.49689 89 (A)--V 1.97836 3.16559 90 (A)--V 2.07164 3.70609 91 (A)--V 2.11757 3.57922 92 (A)--V 2.13499 3.53108 93 (A)--V 2.14925 3.33877 94 (A)--V 2.24797 3.44371 95 (A)--V 2.25434 3.75509 96 (A)--V 2.31035 3.55961 97 (A)--V 2.31227 3.57241 98 (A)--V 2.40050 3.84748 99 (A)--V 2.49561 3.73704 100 (A)--V 2.53515 4.10423 101 (A)--V 2.57023 4.02272 102 (A)--V 2.64764 4.52133 103 (A)--V 2.65914 3.93620 104 (A)--V 2.72004 4.51108 105 (A)--V 2.72513 4.50318 106 (A)--V 2.74501 4.36016 107 (A)--V 2.83375 4.59753 108 (A)--V 2.94984 4.73050 109 (A)--V 3.09956 4.97790 110 (A)--V 3.41640 5.24019 111 (A)--V 3.93456 10.67478 112 (A)--V 4.08838 10.18415 113 (A)--V 4.11688 10.19808 114 (A)--V 4.17796 10.38759 115 (A)--V 4.32958 10.14727 116 (A)--V 4.40684 10.26541 117 (A)--V 4.72664 10.50839 Total kinetic energy from orbitals= 3.045607011797D+02 Exact polarizability: 81.483 -1.572 73.579 0.007 -0.005 22.847 Approx polarizability: 135.701 -0.697 122.765 0.011 -0.009 33.978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182716 -0.000062551 -0.000000605 2 6 0.000175263 -0.000027289 0.000000281 3 6 -0.000072033 -0.000097379 -0.000000122 4 6 -0.000168196 0.000133688 0.000000075 5 6 0.000329845 0.000121490 0.000000184 6 6 -0.000177285 -0.000314058 -0.000000018 7 1 -0.000057104 0.000031036 0.000000017 8 1 0.000003478 0.000027954 0.000000037 9 1 -0.000005060 0.000002854 -0.000000091 10 1 -0.000017054 0.000013816 -0.000000017 11 1 0.000059465 0.000061180 0.000000001 12 8 0.000084206 0.000206442 0.000000614 13 1 0.000027193 -0.000097183 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329845 RMS 0.000108121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000183( 1) -0.000063( 14) -0.000001( 27) 2 C 0.000175( 2) -0.000027( 15) 0.000000( 28) 3 C -0.000072( 3) -0.000097( 16) 0.000000( 29) 4 C -0.000168( 4) 0.000134( 17) 0.000000( 30) 5 C 0.000330( 5) 0.000121( 18) 0.000000( 31) 6 C -0.000177( 6) -0.000314( 19) 0.000000( 32) 7 H -0.000057( 7) 0.000031( 20) 0.000000( 33) 8 H 0.000003( 8) 0.000028( 21) 0.000000( 34) 9 H -0.000005( 9) 0.000003( 22) 0.000000( 35) 10 H -0.000017( 10) 0.000014( 23) 0.000000( 36) 11 H 0.000059( 11) 0.000061( 24) 0.000000( 37) 12 O 0.000084( 12) 0.000206( 25) 0.000001( 38) 13 H 0.000027( 13) -0.000097( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000329845 RMS 0.000108121 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.465061926 A.U. after 10 cycles Convg = 0.4646D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17422 -10.24763 -10.19294 -10.19101 -10.18876 Alpha occ. eigenvalues -- -10.18388 -10.18276 -1.05408 -0.84601 -0.74596 Alpha occ. eigenvalues -- -0.73451 -0.62099 -0.59907 -0.54042 -0.49657 Alpha occ. eigenvalues -- -0.46205 -0.43627 -0.42181 -0.40143 -0.38488 Alpha occ. eigenvalues -- -0.35991 -0.33756 -0.33106 -0.25027 -0.21925 Alpha virt. eigenvalues -- -0.00002 0.01574 0.07413 0.09102 0.14274 Alpha virt. eigenvalues -- 0.15418 0.16874 0.18424 0.18839 0.24397 Alpha virt. eigenvalues -- 0.30002 0.30317 0.34163 0.35336 0.48197 Alpha virt. eigenvalues -- 0.51526 0.52318 0.54800 0.56800 0.59444 Alpha virt. eigenvalues -- 0.59824 0.60328 0.61142 0.61767 0.61859 Alpha virt. eigenvalues -- 0.64342 0.66329 0.67363 0.75702 0.75823 Alpha virt. eigenvalues -- 0.83474 0.83575 0.85046 0.86517 0.89682 Alpha virt. eigenvalues -- 0.92544 0.93429 0.95629 0.96016 0.98965 Alpha virt. eigenvalues -- 1.04129 1.09859 1.11432 1.17236 1.20422 Alpha virt. eigenvalues -- 1.24934 1.27297 1.36013 1.37451 1.44392 Alpha virt. eigenvalues -- 1.44472 1.46803 1.49187 1.51279 1.67779 Alpha virt. eigenvalues -- 1.73765 1.77056 1.79106 1.85123 1.89801 Alpha virt. eigenvalues -- 1.92959 1.96687 1.97156 1.97886 2.07036 Alpha virt. eigenvalues -- 2.11637 2.13390 2.14792 2.24611 2.25420 Alpha virt. eigenvalues -- 2.30902 2.31108 2.40292 2.49672 2.53521 Alpha virt. eigenvalues -- 2.56890 2.64727 2.65788 2.71869 2.72400 Alpha virt. eigenvalues -- 2.74388 2.83231 2.95102 3.09922 3.41521 Alpha virt. eigenvalues -- 3.93780 4.08652 4.11556 4.17722 4.32826 Alpha virt. eigenvalues -- 4.40555 4.72585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.471866 0.504766 -0.002909 -0.039680 -0.013351 0.543798 2 C 0.504766 5.083383 0.503540 -0.041805 -0.038625 -0.074300 3 C -0.002909 0.503540 4.855561 0.556186 -0.026115 -0.036431 4 C -0.039680 -0.041805 0.556186 4.874323 0.544038 -0.037686 5 C -0.013351 -0.038625 -0.026115 0.544038 4.846986 0.543051 6 C 0.543798 -0.074300 -0.036431 -0.037686 0.543051 4.947552 7 H -0.045718 0.346026 -0.036647 0.004660 0.000445 0.005244 8 H 0.003313 -0.037957 0.354351 -0.042990 0.004778 0.000695 9 H 0.000693 0.005118 -0.044364 0.358390 -0.044271 0.004641 10 H 0.004495 0.000634 0.004967 -0.044958 0.357824 -0.041520 11 H -0.035602 0.006840 0.000081 0.004824 -0.043141 0.347992 12 O 0.286997 -0.059176 0.004321 0.000279 0.002847 -0.051686 13 H -0.030703 -0.004467 0.000528 -0.000015 -0.000196 0.006336 7 8 9 10 11 12 1 C -0.045718 0.003313 0.000693 0.004495 -0.035602 0.286997 2 C 0.346026 -0.037957 0.005118 0.000634 0.006840 -0.059176 3 C -0.036647 0.354351 -0.044364 0.004967 0.000081 0.004321 4 C 0.004660 -0.042990 0.358390 -0.044958 0.004824 0.000279 5 C 0.000445 0.004778 -0.044271 0.357824 -0.043141 0.002847 6 C 0.005244 0.000695 0.004641 -0.041520 0.347992 -0.051686 7 H 0.609061 -0.006215 -0.000177 0.000014 -0.000174 -0.005575 8 H -0.006215 0.605621 -0.005696 -0.000202 0.000015 -0.000057 9 H -0.000177 -0.005696 0.617684 -0.005744 -0.000157 0.000002 10 H 0.000014 -0.000202 -0.005744 0.606076 -0.006317 -0.000061 11 H -0.000174 0.000015 -0.000157 -0.006317 0.583182 -0.001377 12 O -0.005575 -0.000057 0.000002 -0.000061 -0.001377 8.218000 13 H 0.007157 -0.000015 -0.000001 0.000006 -0.000306 0.242604 13 1 C -0.030703 2 C -0.004467 3 C 0.000528 4 C -0.000015 5 C -0.000196 6 C 0.006336 7 H 0.007157 8 H -0.000015 9 H -0.000001 10 H 0.000006 11 H -0.000306 12 O 0.242604 13 H 0.368484 Mulliken atomic charges: 1 1 C 0.352034 2 C -0.193977 3 C -0.133070 4 C -0.135567 5 C -0.134270 6 C -0.157685 7 H 0.121899 8 H 0.124358 9 H 0.113883 10 H 0.124784 11 H 0.144139 12 O -0.637118 13 H 0.410589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.352034 2 C -0.072077 3 C -0.008712 4 C -0.021684 5 C -0.009486 6 C -0.013545 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.226529 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.562324 2 C -0.140288 3 C 0.071033 4 C -0.133055 5 C 0.082083 6 C -0.128628 7 H 0.013629 8 H 0.011437 9 H 0.008302 10 H 0.011564 11 H 0.043437 12 O -0.687587 13 H 0.285748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.562324 2 C -0.126660 3 C 0.082470 4 C -0.124753 5 C 0.093647 6 C -0.085190 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.401839 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.6929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4576 Y= 1.3604 Z= -0.0003 Tot= 1.4353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8238 YY= -35.3222 ZZ= -43.7545 XY= -4.4395 XZ= 0.0014 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8097 YY= 3.3113 ZZ= -5.1210 XY= -4.4395 XZ= 0.0014 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4855 YYY= 0.1915 ZZZ= -0.0019 XYY= -5.8190 XXY= 12.6689 XXZ= -0.0020 XZZ= -5.7208 YZZ= -0.0202 YYZ= -0.0007 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -473.4852 YYYY= -273.9495 ZZZZ= -43.3801 XXXY= -36.6593 XXXZ= -0.0133 YYYX= -2.7965 YYYZ= 0.0087 ZZZX= -0.0274 ZZZY= 0.0145 XXYY= -118.6112 XXZZ= -99.7192 YYZZ= -62.2035 XXYZ= -0.0024 YYXZ= -0.0058 ZZXY= -0.5490 N-N= 2.707336843987D+02 E-N=-1.256523917961D+03 KE= 3.045577369543D+02 Exact polarizability: 81.807 -1.536 73.551 0.007 -0.005 22.847 Approx polarizability: 136.438 -0.618 122.644 0.011 -0.009 33.978 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886002 -0.000183216 0.000000364 2 6 0.000546427 0.000728694 -0.000000327 3 6 -0.000364583 -0.000147407 0.000000087 4 6 0.000007941 -0.000184942 -0.000000110 5 6 -0.000035981 0.000326445 -0.000000246 6 6 0.000134749 -0.000502650 0.000000096 7 1 0.000066683 -0.000232213 0.000000033 8 1 -0.000004843 0.000146262 -0.000000033 9 1 0.000250243 -0.000000485 0.000000140 10 1 -0.000016955 -0.000180477 0.000000053 11 1 0.000030237 0.000142667 0.000000008 12 8 0.003069856 0.000068884 -0.000000431 13 1 -0.000797773 0.000018438 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069856 RMS 0.000716505 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.464964211 A.U. after 10 cycles Convg = 0.4466D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18049 -10.24766 -10.18882 -10.18786 -10.18678 Alpha occ. eigenvalues -- -10.18173 -10.17830 -1.06017 -0.84346 -0.74367 Alpha occ. eigenvalues -- -0.73227 -0.62057 -0.59731 -0.54060 -0.49403 Alpha occ. eigenvalues -- -0.46098 -0.43327 -0.41938 -0.40436 -0.38671 Alpha occ. eigenvalues -- -0.35627 -0.33641 -0.33022 -0.24767 -0.21860 Alpha virt. eigenvalues -- 0.00265 0.01830 0.06308 0.09584 0.14629 Alpha virt. eigenvalues -- 0.15927 0.17115 0.19064 0.19438 0.24320 Alpha virt. eigenvalues -- 0.30001 0.30808 0.34505 0.35505 0.48432 Alpha virt. eigenvalues -- 0.51581 0.52568 0.55016 0.57079 0.59761 Alpha virt. eigenvalues -- 0.60081 0.60635 0.61538 0.62010 0.62339 Alpha virt. eigenvalues -- 0.64283 0.66620 0.67699 0.75061 0.75903 Alpha virt. eigenvalues -- 0.83773 0.83984 0.85526 0.86786 0.89360 Alpha virt. eigenvalues -- 0.93087 0.93489 0.95227 0.95930 0.99033 Alpha virt. eigenvalues -- 1.03948 1.10172 1.11694 1.17542 1.20371 Alpha virt. eigenvalues -- 1.25159 1.26708 1.35843 1.37676 1.44647 Alpha virt. eigenvalues -- 1.44724 1.47004 1.49588 1.51583 1.67709 Alpha virt. eigenvalues -- 1.73090 1.77153 1.79255 1.85124 1.89942 Alpha virt. eigenvalues -- 1.92877 1.96991 1.97408 1.97783 2.07291 Alpha virt. eigenvalues -- 2.11876 2.13607 2.15056 2.24982 2.25447 Alpha virt. eigenvalues -- 2.31168 2.31345 2.39803 2.49450 2.53506 Alpha virt. eigenvalues -- 2.57154 2.64799 2.66041 2.72136 2.72625 Alpha virt. eigenvalues -- 2.74615 2.83518 2.94866 3.09991 3.41759 Alpha virt. eigenvalues -- 3.93128 4.09020 4.11817 4.17871 4.33090 Alpha virt. eigenvalues -- 4.40812 4.72742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489688 0.506848 -0.003108 -0.040503 -0.013137 0.545241 2 C 0.506848 5.083501 0.503830 -0.041608 -0.038952 -0.072430 3 C -0.003108 0.503830 4.851616 0.556474 -0.026894 -0.036806 4 C -0.040503 -0.041608 0.556474 4.864091 0.544699 -0.037690 5 C -0.013137 -0.038952 -0.026894 0.544699 4.841872 0.543667 6 C 0.545241 -0.072430 -0.036806 -0.037690 0.543667 4.945704 7 H -0.049117 0.344378 -0.036124 0.004759 0.000422 0.005255 8 H 0.003303 -0.038653 0.356124 -0.040042 0.004675 0.000717 9 H 0.000724 0.004871 -0.041741 0.361680 -0.041590 0.004421 10 H 0.004509 0.000643 0.004870 -0.042012 0.359607 -0.042066 11 H -0.039267 0.006925 0.000048 0.004956 -0.042803 0.347235 12 O 0.279458 -0.059768 0.004350 0.000257 0.002802 -0.050855 13 H -0.032504 -0.004220 0.000515 -0.000015 -0.000192 0.006332 7 8 9 10 11 12 1 C -0.049117 0.003303 0.000724 0.004509 -0.039267 0.279458 2 C 0.344378 -0.038653 0.004871 0.000643 0.006925 -0.059768 3 C -0.036124 0.356124 -0.041741 0.004870 0.000048 0.004350 4 C 0.004759 -0.040042 0.361680 -0.042012 0.004956 0.000257 5 C 0.000422 0.004675 -0.041590 0.359607 -0.042803 0.002802 6 C 0.005255 0.000717 0.004421 -0.042066 0.347235 -0.050855 7 H 0.623915 -0.006236 -0.000174 0.000014 -0.000180 -0.005844 8 H -0.006236 0.589976 -0.005322 -0.000194 0.000015 -0.000056 9 H -0.000174 -0.005322 0.585168 -0.005372 -0.000154 0.000002 10 H 0.000014 -0.000194 -0.005372 0.589648 -0.006352 -0.000060 11 H -0.000180 0.000015 -0.000154 -0.006352 0.597881 -0.001364 12 O -0.005844 -0.000056 0.000002 -0.000060 -0.001364 8.237957 13 H 0.007697 -0.000016 -0.000001 0.000006 -0.000337 0.241168 13 1 C -0.032504 2 C -0.004220 3 C 0.000515 4 C -0.000015 5 C -0.000192 6 C 0.006332 7 H 0.007697 8 H -0.000016 9 H -0.000001 10 H 0.000006 11 H -0.000337 12 O 0.241168 13 H 0.379504 Mulliken atomic charges: 1 1 C 0.347865 2 C -0.195365 3 C -0.133154 4 C -0.135046 5 C -0.134177 6 C -0.158725 7 H 0.111234 8 H 0.135709 9 H 0.137489 10 H 0.136759 11 H 0.133396 12 O -0.648047 13 H 0.402064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347865 2 C -0.084131 3 C 0.002554 4 C 0.002443 5 C 0.002582 6 C -0.025328 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.245984 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.548863 2 C -0.136366 3 C 0.067812 4 C -0.124644 5 C 0.080102 6 C -0.125952 7 H 0.004929 8 H 0.020722 9 H 0.027209 10 H 0.021259 11 H 0.035224 12 O -0.692232 13 H 0.273074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.548863 2 C -0.131437 3 C 0.088534 4 C -0.097435 5 C 0.101362 6 C -0.090728 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.419158 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.3940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3252 Y= 1.3453 Z= -0.0002 Tot= 1.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4688 YY= -35.2916 ZZ= -43.7382 XY= -4.3863 XZ= 0.0015 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0307 YY= 3.2079 ZZ= -5.2386 XY= -4.3863 XZ= 0.0015 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0441 YYY= 0.1632 ZZZ= -0.0017 XYY= -4.4536 XXY= 12.5152 XXZ= -0.0016 XZZ= -5.2930 YZZ= -0.0244 YYZ= -0.0005 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.5703 YYYY= -273.6764 ZZZZ= -43.3397 XXXY= -36.1667 XXXZ= -0.0131 YYYX= -2.6782 YYYZ= 0.0087 ZZZX= -0.0273 ZZZY= 0.0145 XXYY= -117.6983 XXZZ= -99.4243 YYZZ= -62.1752 XXYZ= -0.0024 YYXZ= -0.0057 ZZXY= -0.5338 N-N= 2.707336843987D+02 E-N=-1.256579838269D+03 KE= 3.045636611170D+02 Exact polarizability: 81.175 -1.609 73.605 0.007 -0.005 22.848 Approx polarizability: 135.013 -0.777 122.888 0.011 -0.009 33.979 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002574423 -0.000079094 0.000000845 2 6 -0.000417073 -0.000382687 -0.000000233 3 6 0.000113948 0.000121449 0.000000154 4 6 0.000080803 -0.000238640 -0.000000041 5 6 0.000550937 0.000135017 -0.000000123 6 6 -0.000846600 0.000469955 -0.000000057 7 1 -0.000075403 0.000109833 -0.000000068 8 1 0.000067249 -0.000159107 -0.000000042 9 1 -0.000208489 -0.000010457 0.000000045 10 1 0.000035811 0.000129678 -0.000000017 11 1 0.000125186 -0.000101804 -0.000000010 12 8 -0.002634821 -0.000136093 -0.000000793 13 1 0.000634030 0.000141949 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634821 RMS 0.000636962 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.463993097 A.U. after 10 cycles Convg = 0.2883D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17762 -10.24776 -10.19230 -10.18976 -10.18760 Alpha occ. eigenvalues -- -10.18123 -10.18099 -1.05744 -0.84486 -0.74491 Alpha occ. eigenvalues -- -0.73352 -0.62098 -0.59831 -0.54072 -0.49538 Alpha occ. eigenvalues -- -0.46195 -0.43486 -0.42059 -0.40294 -0.38532 Alpha occ. eigenvalues -- -0.35828 -0.33709 -0.33080 -0.24900 -0.21906 Alpha virt. eigenvalues -- 0.00122 0.01694 0.06595 0.09265 0.14471 Alpha virt. eigenvalues -- 0.15641 0.16989 0.18667 0.19327 0.24295 Alpha virt. eigenvalues -- 0.30013 0.30565 0.34359 0.35357 0.48311 Alpha virt. eigenvalues -- 0.51567 0.52425 0.54898 0.56901 0.59570 Alpha virt. eigenvalues -- 0.59952 0.60461 0.61344 0.61808 0.62178 Alpha virt. eigenvalues -- 0.64292 0.66469 0.67537 0.75430 0.75798 Alpha virt. eigenvalues -- 0.83388 0.83944 0.85200 0.86694 0.89474 Alpha virt. eigenvalues -- 0.92849 0.93580 0.95625 0.95701 0.98927 Alpha virt. eigenvalues -- 1.04028 1.10026 1.11505 1.17374 1.20453 Alpha virt. eigenvalues -- 1.25037 1.27040 1.35921 1.37543 1.44521 Alpha virt. eigenvalues -- 1.44583 1.46894 1.49380 1.51432 1.67721 Alpha virt. eigenvalues -- 1.73429 1.77071 1.79194 1.85120 1.89858 Alpha virt. eigenvalues -- 1.92916 1.96825 1.97278 1.97824 2.07154 Alpha virt. eigenvalues -- 2.11742 2.13500 2.14913 2.24795 2.25436 Alpha virt. eigenvalues -- 2.31028 2.31216 2.40012 2.49553 2.53501 Alpha virt. eigenvalues -- 2.57004 2.64768 2.65906 2.71992 2.72509 Alpha virt. eigenvalues -- 2.74489 2.83366 2.94974 3.09949 3.41632 Alpha virt. eigenvalues -- 3.93452 4.08800 4.11696 4.17787 4.32951 Alpha virt. eigenvalues -- 4.40679 4.72654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.481924 0.506065 -0.002941 -0.040026 -0.013454 0.543582 2 C 0.506065 5.087744 0.503421 -0.041596 -0.038534 -0.073726 3 C -0.002941 0.503421 4.857156 0.556752 -0.026625 -0.036551 4 C -0.040026 -0.041596 0.556752 4.869096 0.544019 -0.037984 5 C -0.013454 -0.038534 -0.026625 0.544019 4.840728 0.543877 6 C 0.543582 -0.073726 -0.036551 -0.037984 0.543877 4.943485 7 H -0.047794 0.343065 -0.037922 0.004808 0.000402 0.005380 8 H 0.003410 -0.039918 0.353717 -0.042145 0.004827 0.000682 9 H 0.000708 0.004998 -0.044060 0.360138 -0.041923 0.004526 10 H 0.004391 0.000664 0.004817 -0.042855 0.360004 -0.040157 11 H -0.037146 0.006711 0.000106 0.004781 -0.041283 0.349213 12 O 0.283514 -0.059709 0.004327 0.000270 0.002805 -0.051034 13 H -0.031756 -0.004648 0.000520 -0.000014 -0.000202 0.006414 7 8 9 10 11 12 1 C -0.047794 0.003410 0.000708 0.004391 -0.037146 0.283514 2 C 0.343065 -0.039918 0.004998 0.000664 0.006711 -0.059709 3 C -0.037922 0.353717 -0.044060 0.004817 0.000106 0.004327 4 C 0.004808 -0.042145 0.360138 -0.042855 0.004781 0.000270 5 C 0.000402 0.004827 -0.041923 0.360004 -0.041283 0.002805 6 C 0.005380 0.000682 0.004526 -0.040157 0.349213 -0.051034 7 H 0.630466 -0.006483 -0.000178 0.000014 -0.000177 -0.005783 8 H -0.006483 0.611788 -0.005617 -0.000198 0.000015 -0.000057 9 H -0.000178 -0.005617 0.601370 -0.005450 -0.000153 0.000002 10 H 0.000014 -0.000198 -0.005450 0.584321 -0.006091 -0.000059 11 H -0.000177 0.000015 -0.000153 -0.006091 0.576999 -0.001381 12 O -0.005783 -0.000057 0.000002 -0.000059 -0.001381 8.225460 13 H 0.007616 -0.000016 -0.000001 0.000006 -0.000313 0.240909 13 1 C -0.031756 2 C -0.004648 3 C 0.000520 4 C -0.000014 5 C -0.000202 6 C 0.006414 7 H 0.007616 8 H -0.000016 9 H -0.000001 10 H 0.000006 11 H -0.000313 12 O 0.240909 13 H 0.378437 Mulliken atomic charges: 1 1 C 0.349523 2 C -0.194538 3 C -0.132715 4 C -0.135246 5 C -0.134639 6 C -0.157706 7 H 0.106587 8 H 0.119995 9 H 0.125639 10 H 0.140593 11 H 0.148719 12 O -0.639261 13 H 0.403049 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349523 2 C -0.087951 3 C -0.012719 4 C -0.009607 5 C 0.005954 6 C -0.008988 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236212 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.555666 2 C -0.139246 3 C 0.067143 4 C -0.128086 5 C 0.082381 6 C -0.126104 7 H 0.001769 8 H 0.008025 9 H 0.017714 10 H 0.024347 11 H 0.047058 12 O -0.685459 13 H 0.274792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555666 2 C -0.137477 3 C 0.075168 4 C -0.110372 5 C 0.106728 6 C -0.079046 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.410667 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0578 Y= 0.9995 Z= -0.0002 Tot= 1.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6656 YY= -35.3195 ZZ= -43.7465 XY= -4.5271 XZ= 0.0014 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9116 YY= 3.2577 ZZ= -5.1693 XY= -4.5271 XZ= 0.0014 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6519 YYY= -1.7409 ZZZ= -0.0017 XYY= -5.1104 XXY= 11.7714 XXZ= -0.0017 XZZ= -5.5032 YZZ= -0.2210 YYZ= -0.0005 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.7890 YYYY= -273.9003 ZZZZ= -43.3604 XXXY= -36.9714 XXXZ= -0.0132 YYYX= -3.5183 YYYZ= 0.0086 ZZZX= -0.0273 ZZZY= 0.0145 XXYY= -118.2377 XXZZ= -99.5765 YYZZ= -62.1956 XXYZ= -0.0024 YYXZ= -0.0057 ZZXY= -0.6189 N-N= 2.707336843987D+02 E-N=-1.256545135321D+03 KE= 3.045615343330D+02 Exact polarizability: 81.520 -1.599 73.598 0.007 -0.005 22.847 Approx polarizability: 135.744 -0.798 122.829 0.011 -0.009 33.978 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119846 -0.000240360 0.000000580 2 6 -0.000000680 0.000119929 -0.000000245 3 6 0.000059112 -0.000348961 0.000000193 4 6 0.000009999 0.000270827 -0.000000097 5 6 0.000150256 -0.000115994 -0.000000143 6 6 -0.000336719 -0.000078330 0.000000060 7 1 -0.000204584 0.000056059 -0.000000075 8 1 0.000165871 0.000157340 -0.000000060 9 1 0.000006587 -0.000107539 0.000000078 10 1 -0.000141469 0.000104220 -0.000000033 11 1 0.000206780 0.000072716 -0.000000018 12 8 0.000214087 0.000252103 -0.000000542 13 1 -0.000009391 -0.000142008 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348961 RMS 0.000139433 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.466004808 A.U. after 10 cycles Convg = 0.2876D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17705 -10.24753 -10.19020 -10.18942 -10.18690 Alpha occ. eigenvalues -- -10.18351 -10.18097 -1.05678 -0.84462 -0.74470 Alpha occ. eigenvalues -- -0.73327 -0.62051 -0.59805 -0.54034 -0.49526 Alpha occ. eigenvalues -- -0.46104 -0.43480 -0.42053 -0.40273 -0.38608 Alpha occ. eigenvalues -- -0.35805 -0.33700 -0.33054 -0.24891 -0.21886 Alpha virt. eigenvalues -- 0.00137 0.01712 0.07137 0.09379 0.14493 Alpha virt. eigenvalues -- 0.15657 0.16999 0.18478 0.19298 0.24437 Alpha virt. eigenvalues -- 0.29951 0.30591 0.34302 0.35488 0.48318 Alpha virt. eigenvalues -- 0.51540 0.52460 0.54917 0.56977 0.59607 Alpha virt. eigenvalues -- 0.59959 0.60494 0.61464 0.61836 0.62044 Alpha virt. eigenvalues -- 0.64334 0.66471 0.67537 0.75459 0.75805 Alpha virt. eigenvalues -- 0.83523 0.84002 0.85331 0.86583 0.89575 Alpha virt. eigenvalues -- 0.92798 0.93384 0.95620 0.95810 0.99075 Alpha virt. eigenvalues -- 1.04047 1.10008 1.11605 1.17404 1.20342 Alpha virt. eigenvalues -- 1.25056 1.26969 1.35938 1.37580 1.44517 Alpha virt. eigenvalues -- 1.44607 1.46912 1.49394 1.51433 1.67768 Alpha virt. eigenvalues -- 1.73427 1.77139 1.79168 1.85134 1.89874 Alpha virt. eigenvalues -- 1.92919 1.96849 1.97289 1.97846 2.07172 Alpha virt. eigenvalues -- 2.11769 2.13497 2.14933 2.24798 2.25429 Alpha virt. eigenvalues -- 2.31041 2.31237 2.40087 2.49568 2.53528 Alpha virt. eigenvalues -- 2.57037 2.64758 2.65921 2.72013 2.72515 Alpha virt. eigenvalues -- 2.74511 2.83382 2.94993 3.09962 3.41646 Alpha virt. eigenvalues -- 3.93460 4.08863 4.11686 4.17802 4.32963 Alpha virt. eigenvalues -- 4.40689 4.72671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.479270 0.505536 -0.003056 -0.040146 -0.013030 0.545481 2 C 0.505536 5.079242 0.504015 -0.041796 -0.039069 -0.072971 3 C -0.003056 0.504015 4.850124 0.555866 -0.026395 -0.036713 4 C -0.040146 -0.041796 0.555866 4.869114 0.544679 -0.037378 5 C -0.013030 -0.039069 -0.026395 0.544679 4.848226 0.542920 6 C 0.545481 -0.072971 -0.036713 -0.037378 0.542920 4.949835 7 H -0.046993 0.347195 -0.034920 0.004613 0.000464 0.005125 8 H 0.003209 -0.036760 0.356628 -0.040856 0.004627 0.000729 9 H 0.000710 0.004986 -0.042004 0.360192 -0.043893 0.004531 10 H 0.004616 0.000612 0.005022 -0.044082 0.357307 -0.043496 11 H -0.037662 0.007059 0.000021 0.005002 -0.044736 0.345856 12 O 0.283023 -0.059241 0.004346 0.000265 0.002845 -0.051515 13 H -0.031435 -0.004055 0.000523 -0.000017 -0.000186 0.006258 7 8 9 10 11 12 1 C -0.046993 0.003209 0.000710 0.004616 -0.037662 0.283023 2 C 0.347195 -0.036760 0.004986 0.000612 0.007059 -0.059241 3 C -0.034920 0.356628 -0.042004 0.005022 0.000021 0.004346 4 C 0.004613 -0.040856 0.360192 -0.044082 0.005002 0.000265 5 C 0.000464 0.004627 -0.043893 0.357307 -0.044736 0.002845 6 C 0.005125 0.000729 0.004531 -0.043496 0.345856 -0.051515 7 H 0.602777 -0.005977 -0.000173 0.000014 -0.000176 -0.005634 8 H -0.005977 0.584063 -0.005398 -0.000198 0.000015 -0.000055 9 H -0.000173 -0.005398 0.600932 -0.005661 -0.000157 0.000002 10 H 0.000014 -0.000198 -0.005661 0.611634 -0.006586 -0.000061 11 H -0.000176 0.000015 -0.000157 -0.006586 0.604326 -0.001359 12 O -0.005634 -0.000055 0.000002 -0.000061 -0.001359 8.230486 13 H 0.007229 -0.000015 -0.000001 0.000006 -0.000330 0.242892 13 1 C -0.031435 2 C -0.004055 3 C 0.000523 4 C -0.000017 5 C -0.000186 6 C 0.006258 7 H 0.007229 8 H -0.000015 9 H -0.000001 10 H 0.000006 11 H -0.000330 12 O 0.242892 13 H 0.369504 Mulliken atomic charges: 1 1 C 0.350477 2 C -0.194754 3 C -0.133457 4 C -0.135456 5 C -0.133759 6 C -0.158660 7 H 0.126455 8 H 0.139987 9 H 0.125934 10 H 0.120873 11 H 0.128728 12 O -0.645994 13 H 0.409625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350477 2 C -0.068298 3 C 0.006530 4 C -0.009521 5 C -0.012886 6 C -0.029932 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236369 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.555645 2 C -0.137351 3 C 0.071570 4 C -0.129429 5 C 0.079683 6 C -0.128420 7 H 0.016758 8 H 0.024072 9 H 0.017939 10 H 0.008421 11 H 0.031559 12 O -0.694502 13 H 0.284054 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555645 2 C -0.120593 3 C 0.095643 4 C -0.111490 5 C 0.088105 6 C -0.096861 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.410448 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0729 Y= 1.7063 Z= -0.0002 Tot= 1.7079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6244 YY= -35.2983 ZZ= -43.7460 XY= -4.2990 XZ= 0.0014 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9318 YY= 3.2579 ZZ= -5.1898 XY= -4.2990 XZ= 0.0014 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8583 YYY= 2.0956 ZZZ= -0.0018 XYY= -5.1639 XXY= 13.4139 XXZ= -0.0019 XZZ= -5.5096 YZZ= 0.1765 YYZ= -0.0007 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.2035 YYYY= -273.7731 ZZZZ= -43.3590 XXXY= -35.8566 XXXZ= -0.0132 YYYX= -1.9576 YYYZ= 0.0087 ZZZX= -0.0274 ZZZY= 0.0145 XXYY= -118.0810 XXZZ= -99.5648 YYZZ= -62.1852 XXYZ= -0.0024 YYXZ= -0.0058 ZZXY= -0.4641 N-N= 2.707336843987D+02 E-N=-1.256558484112D+03 KE= 3.045598719042D+02 Exact polarizability: 81.447 -1.545 73.564 0.007 -0.005 22.848 Approx polarizability: 135.662 -0.597 122.718 0.011 -0.009 33.979 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170468 -0.000023990 0.000000629 2 6 0.000113326 0.000216245 -0.000000315 3 6 -0.000293556 0.000314663 0.000000054 4 6 0.000071571 -0.000696202 -0.000000052 5 6 0.000381563 0.000586594 -0.000000226 6 6 -0.000390043 0.000057813 -0.000000027 7 1 0.000195585 -0.000159470 0.000000038 8 1 -0.000102927 -0.000148297 -0.000000014 9 1 -0.000004951 0.000096029 0.000000104 10 1 0.000160804 -0.000175500 0.000000071 11 1 -0.000053943 -0.000053098 0.000000016 12 8 0.000234266 -0.000309653 -0.000000684 13 1 -0.000141226 0.000294865 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696202 RMS 0.000216911 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.464908537 A.U. after 7 cycles Convg = 0.7882D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17733 -10.24764 -10.19085 -10.18889 -10.18832 Alpha occ. eigenvalues -- -10.18224 -10.18109 -1.05710 -0.84472 -0.74480 Alpha occ. eigenvalues -- -0.73338 -0.62073 -0.59817 -0.54051 -0.49529 Alpha occ. eigenvalues -- -0.46148 -0.43480 -0.42057 -0.40282 -0.38570 Alpha occ. eigenvalues -- -0.35818 -0.33707 -0.33064 -0.24896 -0.21895 Alpha virt. eigenvalues -- 0.00131 0.01703 0.06869 0.09361 0.14471 Alpha virt. eigenvalues -- 0.15675 0.16993 0.18886 0.18957 0.24366 Alpha virt. eigenvalues -- 0.29997 0.30564 0.34332 0.35419 0.48316 Alpha virt. eigenvalues -- 0.51550 0.52446 0.54914 0.56940 0.59603 Alpha virt. eigenvalues -- 0.59947 0.60466 0.61413 0.61835 0.62096 Alpha virt. eigenvalues -- 0.64311 0.66474 0.67534 0.75437 0.75807 Alpha virt. eigenvalues -- 0.83695 0.83764 0.85258 0.86634 0.89526 Alpha virt. eigenvalues -- 0.92809 0.93479 0.95612 0.95769 0.98999 Alpha virt. eigenvalues -- 1.04038 1.10018 1.11559 1.17389 1.20396 Alpha virt. eigenvalues -- 1.25047 1.27004 1.35931 1.37562 1.44518 Alpha virt. eigenvalues -- 1.44598 1.46905 1.49387 1.51431 1.67746 Alpha virt. eigenvalues -- 1.73429 1.77106 1.79182 1.85129 1.89867 Alpha virt. eigenvalues -- 1.92919 1.96838 1.97282 1.97836 2.07164 Alpha virt. eigenvalues -- 2.11757 2.13499 2.14925 2.24797 2.25434 Alpha virt. eigenvalues -- 2.31035 2.31227 2.40050 2.49561 2.53515 Alpha virt. eigenvalues -- 2.57023 2.64764 2.65914 2.72003 2.72513 Alpha virt. eigenvalues -- 2.74501 2.83375 2.94984 3.09956 3.41640 Alpha virt. eigenvalues -- 3.93456 4.08838 4.11687 4.17796 4.32958 Alpha virt. eigenvalues -- 4.40684 4.72663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.480599 0.505820 -0.002990 -0.040092 -0.013236 0.544562 2 C 0.505820 5.083420 0.503694 -0.041694 -0.038805 -0.073342 3 C -0.002990 0.503694 4.853544 0.556342 -0.026503 -0.036634 4 C -0.040092 -0.041694 0.556342 4.869067 0.544380 -0.037681 5 C -0.013236 -0.038805 -0.026503 0.544380 4.844383 0.543381 6 C 0.544562 -0.073342 -0.036634 -0.037681 0.543381 4.946568 7 H -0.047398 0.345235 -0.036397 0.004709 0.000433 0.005250 8 H 0.003308 -0.038316 0.355272 -0.041500 0.004726 0.000706 9 H 0.000709 0.004993 -0.043034 0.360166 -0.042911 0.004529 10 H 0.004502 0.000639 0.004918 -0.043469 0.358750 -0.041802 11 H -0.037409 0.006883 0.000064 0.004890 -0.042984 0.347636 12 O 0.283233 -0.059479 0.004337 0.000268 0.002826 -0.051273 13 H -0.031596 -0.004348 0.000522 -0.000015 -0.000194 0.006335 7 8 9 10 11 12 1 C -0.047398 0.003308 0.000709 0.004502 -0.037409 0.283233 2 C 0.345235 -0.038316 0.004993 0.000639 0.006883 -0.059479 3 C -0.036397 0.355272 -0.043034 0.004918 0.000064 0.004337 4 C 0.004709 -0.041500 0.360166 -0.043469 0.004890 0.000268 5 C 0.000433 0.004726 -0.042911 0.358750 -0.042984 0.002826 6 C 0.005250 0.000706 0.004529 -0.041802 0.347636 -0.051273 7 H 0.616436 -0.006225 -0.000175 0.000014 -0.000177 -0.005708 8 H -0.006225 0.597736 -0.005506 -0.000198 0.000015 -0.000056 9 H -0.000175 -0.005506 0.601162 -0.005554 -0.000155 0.000002 10 H 0.000014 -0.000198 -0.005554 0.597796 -0.006333 -0.000060 11 H -0.000177 0.000015 -0.000155 -0.006333 0.590475 -0.001371 12 O -0.005708 -0.000056 0.000002 -0.000060 -0.001371 8.227998 13 H 0.007420 -0.000015 -0.000001 0.000006 -0.000321 0.241921 13 1 C -0.031596 2 C -0.004348 3 C 0.000522 4 C -0.000015 5 C -0.000194 6 C 0.006335 7 H 0.007420 8 H -0.000015 9 H -0.000001 10 H 0.000006 11 H -0.000321 12 O 0.241921 13 H 0.373940 Mulliken atomic charges: 1 1 C 0.349989 2 C -0.194699 3 C -0.133134 4 C -0.135370 5 C -0.134247 6 C -0.158235 7 H 0.116582 8 H 0.130053 9 H 0.125776 10 H 0.130791 11 H 0.138786 12 O -0.642638 13 H 0.406346 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349989 2 C -0.078117 3 C -0.003081 4 C -0.009594 5 C -0.003456 6 C -0.019449 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236292 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.555647 2 C -0.138331 3 C 0.069365 4 C -0.128835 5 C 0.081045 6 C -0.127294 7 H 0.009299 8 H 0.016091 9 H 0.017817 10 H 0.016423 11 H 0.039346 12 O -0.690013 13 H 0.279441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555647 2 C -0.129032 3 C 0.085456 4 C -0.111017 5 C 0.097467 6 C -0.087948 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.410573 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0655 Y= 1.3530 Z= -0.1100 Tot= 1.3590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6446 YY= -35.3060 ZZ= -43.7463 XY= -4.4132 XZ= -0.0225 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9210 YY= 3.2596 ZZ= -5.1806 XY= -4.4132 XZ= -0.0225 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7555 YYY= 0.1777 ZZZ= -0.1342 XYY= -5.1359 XXY= 12.5931 XXZ= -0.2406 XZZ= -5.5065 YZZ= -0.0222 YYZ= -0.1644 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.4945 YYYY= -273.8045 ZZZZ= -43.3599 XXXY= -36.4156 XXXZ= -0.0955 YYYX= -2.7381 YYYZ= 0.0081 ZZZX= -0.0595 ZZZY= 0.0145 XXYY= -118.1494 XXZZ= -99.5705 YYZZ= -62.1888 XXYZ= 0.0016 YYXZ= -0.0713 ZZXY= -0.5415 N-N= 2.707336843987D+02 E-N=-1.256552079293D+03 KE= 3.045606831288D+02 Exact polarizability: 81.483 -1.572 73.577 0.006 -0.006 22.847 Approx polarizability: 135.702 -0.697 122.765 0.010 -0.007 33.978 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142157 -0.000132269 -0.000311044 2 6 0.000057631 0.000168510 0.000350280 3 6 -0.000119718 -0.000017915 0.000177880 4 6 0.000039775 -0.000211214 0.000283246 5 6 0.000261725 0.000234612 0.000184973 6 6 -0.000360760 -0.000010475 0.000299030 7 1 0.000000450 -0.000064550 -0.000231447 8 1 0.000026686 -0.000009381 -0.000207986 9 1 0.000000915 -0.000005803 -0.000228443 10 1 0.000004623 -0.000022208 -0.000206508 11 1 0.000081515 0.000023425 -0.000238412 12 8 0.000222476 -0.000022054 0.000777918 13 1 -0.000073159 0.000069322 -0.000649486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777918 RMS 0.000236825 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7336843987 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 270.7336843987 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) = -307.464908208 A.U. after 7 cycles Convg = 0.8549D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 117 NOA= 25 NOB= 25 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17733 -10.24764 -10.19085 -10.18889 -10.18832 Alpha occ. eigenvalues -- -10.18224 -10.18108 -1.05710 -0.84472 -0.74480 Alpha occ. eigenvalues -- -0.73338 -0.62073 -0.59817 -0.54051 -0.49529 Alpha occ. eigenvalues -- -0.46148 -0.43480 -0.42057 -0.40282 -0.38570 Alpha occ. eigenvalues -- -0.35818 -0.33707 -0.33064 -0.24896 -0.21895 Alpha virt. eigenvalues -- 0.00131 0.01703 0.06868 0.09361 0.14471 Alpha virt. eigenvalues -- 0.15675 0.16993 0.18886 0.18957 0.24366 Alpha virt. eigenvalues -- 0.29997 0.30564 0.34332 0.35419 0.48316 Alpha virt. eigenvalues -- 0.51550 0.52446 0.54914 0.56940 0.59603 Alpha virt. eigenvalues -- 0.59947 0.60466 0.61413 0.61835 0.62096 Alpha virt. eigenvalues -- 0.64311 0.66474 0.67534 0.75437 0.75807 Alpha virt. eigenvalues -- 0.83695 0.83764 0.85258 0.86634 0.89526 Alpha virt. eigenvalues -- 0.92809 0.93479 0.95612 0.95769 0.98999 Alpha virt. eigenvalues -- 1.04038 1.10018 1.11559 1.17389 1.20396 Alpha virt. eigenvalues -- 1.25047 1.27004 1.35931 1.37562 1.44518 Alpha virt. eigenvalues -- 1.44598 1.46905 1.49387 1.51431 1.67746 Alpha virt. eigenvalues -- 1.73429 1.77106 1.79182 1.85129 1.89867 Alpha virt. eigenvalues -- 1.92919 1.96838 1.97282 1.97836 2.07164 Alpha virt. eigenvalues -- 2.11757 2.13499 2.14925 2.24797 2.25434 Alpha virt. eigenvalues -- 2.31035 2.31227 2.40050 2.49561 2.53515 Alpha virt. eigenvalues -- 2.57023 2.64764 2.65914 2.72003 2.72513 Alpha virt. eigenvalues -- 2.74501 2.83375 2.94984 3.09956 3.41640 Alpha virt. eigenvalues -- 3.93456 4.08838 4.11687 4.17796 4.32958 Alpha virt. eigenvalues -- 4.40684 4.72663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.480602 0.505820 -0.002990 -0.040092 -0.013236 0.544562 2 C 0.505820 5.083421 0.503694 -0.041694 -0.038805 -0.073342 3 C -0.002990 0.503694 4.853544 0.556342 -0.026503 -0.036634 4 C -0.040092 -0.041694 0.556342 4.869065 0.544380 -0.037681 5 C -0.013236 -0.038805 -0.026503 0.544380 4.844381 0.543381 6 C 0.544562 -0.073342 -0.036634 -0.037681 0.543381 4.946567 7 H -0.047399 0.345234 -0.036398 0.004709 0.000433 0.005250 8 H 0.003308 -0.038316 0.355272 -0.041500 0.004726 0.000706 9 H 0.000709 0.004993 -0.043034 0.360167 -0.042911 0.004529 10 H 0.004502 0.000639 0.004918 -0.043468 0.358751 -0.041802 11 H -0.037409 0.006883 0.000064 0.004890 -0.042984 0.347637 12 O 0.283232 -0.059479 0.004337 0.000268 0.002826 -0.051273 13 H -0.031596 -0.004348 0.000522 -0.000015 -0.000194 0.006335 7 8 9 10 11 12 1 C -0.047399 0.003308 0.000709 0.004502 -0.037409 0.283232 2 C 0.345234 -0.038316 0.004993 0.000639 0.006883 -0.059479 3 C -0.036398 0.355272 -0.043034 0.004918 0.000064 0.004337 4 C 0.004709 -0.041500 0.360167 -0.043468 0.004890 0.000268 5 C 0.000433 0.004726 -0.042911 0.358751 -0.042984 0.002826 6 C 0.005250 0.000706 0.004529 -0.041802 0.347637 -0.051273 7 H 0.616440 -0.006225 -0.000175 0.000014 -0.000177 -0.005708 8 H -0.006225 0.597737 -0.005506 -0.000198 0.000015 -0.000056 9 H -0.000175 -0.005506 0.601159 -0.005554 -0.000155 0.000002 10 H 0.000014 -0.000198 -0.005554 0.597792 -0.006333 -0.000060 11 H -0.000177 0.000015 -0.000155 -0.006333 0.590474 -0.001371 12 O -0.005708 -0.000056 0.000002 -0.000060 -0.001371 8.228000 13 H 0.007420 -0.000015 -0.000001 0.000006 -0.000321 0.241921 13 1 C -0.031596 2 C -0.004348 3 C 0.000522 4 C -0.000015 5 C -0.000194 6 C 0.006335 7 H 0.007420 8 H -0.000015 9 H -0.000001 10 H 0.000006 11 H -0.000321 12 O 0.241921 13 H 0.373943 Mulliken atomic charges: 1 1 C 0.349987 2 C -0.194699 3 C -0.133134 4 C -0.135370 5 C -0.134246 6 C -0.158235 7 H 0.116579 8 H 0.130052 9 H 0.125778 10 H 0.130794 11 H 0.138787 12 O -0.642639 13 H 0.406345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349987 2 C -0.078120 3 C -0.003082 4 C -0.009591 5 C -0.003452 6 C -0.019449 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236294 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.555645 2 C -0.138331 3 C 0.069364 4 C -0.128833 5 C 0.081045 6 C -0.127293 7 H 0.009296 8 H 0.016090 9 H 0.017819 10 H 0.016425 11 H 0.039347 12 O -0.690013 13 H 0.279438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.555645 2 C -0.129035 3 C 0.085454 4 C -0.111014 5 C 0.097470 6 C -0.087946 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.410575 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0654 Y= 1.3529 Z= 0.1095 Tot= 1.3589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6446 YY= -35.3060 ZZ= -43.7462 XY= -4.4132 XZ= 0.0254 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9210 YY= 3.2596 ZZ= -5.1806 XY= -4.4132 XZ= 0.0254 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7551 YYY= 0.1774 ZZZ= 0.1306 XYY= -5.1358 XXY= 12.5930 XXZ= 0.2370 XZZ= -5.5064 YZZ= -0.0223 YYZ= 0.1632 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.4943 YYYY= -273.8045 ZZZZ= -43.3598 XXXY= -36.4156 XXXZ= 0.0691 YYYX= -2.7382 YYYZ= 0.0093 ZZZX= 0.0048 ZZZY= 0.0145 XXYY= -118.1494 XXZZ= -99.5705 YYZZ= -62.1888 XXYZ= -0.0064 YYXZ= 0.0599 ZZXY= -0.5416 N-N= 2.707336843987D+02 E-N=-1.256552084371D+03 KE= 3.045606845227D+02 Exact polarizability: 81.483 -1.572 73.577 0.007 -0.005 22.847 Approx polarizability: 135.702 -0.697 122.765 0.012 -0.012 33.978 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141559 -0.000132206 0.000312249 2 6 0.000057611 0.000168367 -0.000350845 3 6 -0.000119509 -0.000018080 -0.000177638 4 6 0.000039751 -0.000211222 -0.000283393 5 6 0.000261839 0.000234583 -0.000185338 6 6 -0.000360700 -0.000010492 -0.000298993 7 1 0.000000325 -0.000064433 0.000231412 8 1 0.000026662 -0.000009336 0.000207912 9 1 0.000000788 -0.000005773 0.000228627 10 1 0.000004531 -0.000022088 0.000206547 11 1 0.000081481 0.000023459 0.000238411 12 8 0.000221908 -0.000022249 -0.000779149 13 1 -0.000073126 0.000069470 0.000650197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779149 RMS 0.000237021 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 7.3088196124D-04 Isotropic polarizability= 59.30 Bohr**3. 1 2 3 1 0.814846D+02 2 -0.157231D+01 0.735780D+02 3 0.693989D-02 -0.551977D-02 0.228471D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.8493248988D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 2.1878605082D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6537665357D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.167152D+03 K= 2 block: 1 2 1 0.194173D+02 2 -0.144288D+02 0.909077D+01 K= 3 block: 1 2 3 1 0.147178D-01 2 0.427799D-02 -0.301782D-02 3 -0.223813D+00 -0.144574D+00 -0.100472D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0009 0.0009 2.3192 8.4297 17.6154 Low frequencies --- 233.7941 357.2768 406.2859 Diagonal vibrational polarizability: 9.0099908 0.4673506 30.2324100 Diagonal vibrational hyperpolarizability: -22.8168326 -0.8239153 -0.0345152 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 -- 233.7935 357.2765 406.2851 Red. masses -- 4.3821 1.1052 3.9866 Frc consts -- 0.1411 0.0831 0.3877 IR Inten -- 0.6928 123.0276 10.0908 Raman Activ -- 2.3488 3.1834 0.4037 Depolar (P) -- 0.7500 0.7500 0.5939 Depolar (U) -- 0.8571 0.8571 0.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.00 0.01 0.20 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.01 0.05 0.19 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 0.00 4 6 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.03 0.00 6 6 0.00 0.00 0.25 0.00 0.00 0.02 -0.06 0.18 0.00 7 1 0.00 0.00 0.35 0.00 0.00 -0.06 0.17 0.27 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.22 -0.09 0.00 9 1 0.00 0.00 -0.56 0.00 0.00 -0.01 0.00 -0.16 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 0.03 -0.21 -0.10 0.00 11 1 0.00 0.00 0.33 0.00 0.00 0.07 -0.22 0.28 0.00 12 8 0.00 0.00 -0.27 0.00 0.00 -0.08 0.03 -0.31 0.00 13 1 0.00 0.00 -0.42 0.00 0.00 0.99 -0.41 -0.49 0.00 4 5 6 A A A Frequencies -- 422.1650 518.1029 535.6198 Red. masses -- 3.1207 2.8440 7.2769 Frc consts -- 0.3277 0.4498 1.2300 IR Inten -- 0.1632 5.9158 1.3378 Raman Activ -- 0.0022 0.0607 4.7560 Depolar (P) -- 0.7500 0.7500 0.5312 Depolar (U) -- 0.8571 0.8571 0.6939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.29 -0.28 0.00 0.00 2 6 0.00 0.00 0.22 0.00 0.00 0.02 0.07 -0.16 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 -0.14 0.14 -0.15 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.19 0.37 0.00 0.00 5 6 0.00 0.00 0.22 0.00 0.00 -0.13 0.13 0.16 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 0.01 0.06 0.18 0.00 7 1 0.00 0.00 0.44 0.00 0.00 -0.38 0.31 -0.01 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 -0.51 -0.06 -0.04 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.20 0.37 0.00 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.50 -0.07 0.03 0.00 11 1 0.00 0.00 -0.42 0.00 0.00 -0.39 0.32 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.08 -0.39 -0.02 0.00 13 1 0.00 0.00 0.08 0.00 0.00 -0.07 -0.37 0.00 0.00 7 8 9 A A A Frequencies -- 632.8889 699.8146 762.6127 Red. masses -- 6.4382 2.4147 1.5926 Frc consts -- 1.5194 0.6968 0.5457 IR Inten -- 0.2914 10.4550 55.2461 Raman Activ -- 4.4985 0.0836 0.7160 Depolar (P) -- 0.7441 0.7500 0.7500 Depolar (U) -- 0.8533 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.00 0.00 0.16 0.00 0.00 -0.17 2 6 0.25 -0.17 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 3 6 0.27 0.25 0.00 0.00 0.00 0.18 0.00 0.00 0.03 4 6 0.00 0.13 0.00 0.00 0.00 -0.14 0.00 0.00 0.10 5 6 -0.27 0.24 0.00 0.00 0.00 0.17 0.00 0.00 0.02 6 6 -0.24 -0.18 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 7 1 0.11 -0.25 0.00 0.00 0.00 -0.58 0.00 0.00 -0.27 8 1 0.15 0.32 0.00 0.00 0.00 -0.05 0.00 0.00 -0.52 9 1 0.01 -0.32 0.00 0.00 0.00 -0.51 0.00 0.00 -0.65 10 1 -0.15 0.31 0.00 0.00 0.00 -0.02 0.00 0.00 -0.43 11 1 -0.11 -0.25 0.00 0.00 0.00 -0.52 0.00 0.00 -0.09 12 8 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 13 1 -0.03 -0.10 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 824.2525 833.0555 885.3669 Red. masses -- 1.2538 5.7768 1.4301 Frc consts -- 0.5019 2.3620 0.6605 IR Inten -- 0.0060 18.1074 5.7266 Raman Activ -- 6.4903 14.9390 3.1878 Depolar (P) -- 0.7500 0.1133 0.7500 Depolar (U) -- 0.8571 0.2036 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.11 0.09 0.19 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.04 0.16 0.26 0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.02 -0.18 0.00 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.06 0.18 -0.26 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.07 0.10 -0.19 0.00 0.00 0.00 -0.11 7 1 0.00 0.00 0.67 0.03 0.17 0.00 0.00 0.00 0.47 8 1 0.00 0.00 0.26 0.47 0.10 0.00 0.00 0.00 -0.25 9 1 0.00 0.00 -0.19 -0.17 0.00 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.43 0.47 -0.09 0.00 0.00 0.00 0.14 11 1 0.00 0.00 -0.50 0.04 -0.17 0.00 0.00 0.00 0.62 12 8 0.00 0.00 0.00 -0.29 -0.01 0.00 0.00 0.00 -0.02 13 1 0.00 0.00 0.06 -0.22 0.03 0.00 0.00 0.00 -0.02 13 14 15 A A A Frequencies -- 951.6743 980.0225 1014.9417 Red. masses -- 1.3203 1.2281 5.9773 Frc consts -- 0.7045 0.6950 3.6278 IR Inten -- 0.0905 0.2060 1.5320 Raman Activ -- 0.3157 0.3350 19.2187 Depolar (P) -- 0.7500 0.7500 0.0997 Depolar (U) -- 0.8571 0.8571 0.1814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.01 -0.18 0.35 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.05 -0.03 -0.08 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.08 0.35 0.01 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.10 -0.03 0.07 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.16 -0.37 0.00 7 1 0.00 0.00 -0.32 0.00 0.00 0.14 -0.06 0.43 0.00 8 1 0.00 0.00 0.69 0.00 0.00 -0.39 0.02 -0.09 0.00 9 1 0.00 0.00 -0.23 0.00 0.00 0.51 0.36 0.03 0.00 10 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.04 0.10 0.00 11 1 0.00 0.00 0.39 0.00 0.00 0.35 -0.05 -0.45 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.03 0.00 16 17 18 A A A Frequencies -- 1052.6426 1104.0565 1188.2877 Red. masses -- 2.0869 1.5511 1.1151 Frc consts -- 1.3624 1.1139 0.9277 IR Inten -- 3.6204 11.3398 8.3589 Raman Activ -- 11.3629 1.5339 3.2145 Depolar (P) -- 0.1018 0.7066 0.7272 Depolar (U) -- 0.1849 0.8281 0.8421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.06 0.00 -0.02 0.02 0.00 2 6 -0.05 -0.06 0.00 0.10 -0.05 0.00 0.00 -0.01 0.00 3 6 0.01 0.16 0.00 -0.05 -0.08 0.00 0.03 -0.02 0.00 4 6 0.16 0.02 0.00 -0.02 0.09 0.00 0.00 0.06 0.00 5 6 0.03 -0.18 0.00 0.05 -0.04 0.00 -0.04 -0.04 0.00 6 6 -0.07 0.04 0.00 -0.09 -0.06 0.00 0.01 -0.01 0.00 7 1 -0.35 -0.23 0.00 0.45 0.14 0.00 -0.12 -0.09 0.00 8 1 -0.33 0.36 0.00 -0.23 0.01 0.00 0.35 -0.19 0.00 9 1 0.18 0.06 0.00 -0.03 0.53 0.00 -0.01 0.66 0.00 10 1 -0.26 -0.36 0.00 0.31 0.11 0.00 -0.43 -0.27 0.00 11 1 -0.45 0.25 0.00 -0.45 0.15 0.00 0.27 -0.17 0.00 12 8 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.02 -0.02 0.00 -0.20 -0.09 0.00 -0.12 -0.05 0.00 19 20 21 A A A Frequencies -- 1202.1763 1211.3959 1304.9952 Red. masses -- 1.1276 1.3342 3.4743 Frc consts -- 0.9602 1.1536 3.4861 IR Inten -- 4.0386 144.6953 77.8702 Raman Activ -- 7.5064 5.4231 5.9823 Depolar (P) -- 0.7162 0.5465 0.1359 Depolar (U) -- 0.8346 0.7067 0.2393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.11 0.00 0.36 0.06 0.00 2 6 0.05 0.02 0.00 0.02 0.05 0.00 0.09 0.02 0.00 3 6 -0.05 0.04 0.00 -0.02 0.00 0.00 -0.07 -0.09 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 0.00 0.00 0.02 0.00 -0.09 0.07 0.00 6 6 0.03 -0.01 0.00 -0.02 0.04 0.00 0.10 -0.05 0.00 7 1 0.47 0.28 0.00 0.18 0.15 0.00 -0.45 -0.33 0.00 8 1 -0.49 0.28 0.00 0.16 -0.09 0.00 -0.43 0.09 0.00 9 1 0.00 -0.06 0.00 0.01 0.23 0.00 -0.01 0.00 0.00 10 1 -0.33 -0.22 0.00 -0.19 -0.09 0.00 -0.37 -0.08 0.00 11 1 0.39 -0.22 0.00 -0.28 0.20 0.00 -0.15 0.11 0.00 12 8 0.00 -0.01 0.00 -0.06 -0.06 0.00 -0.18 0.01 0.00 13 1 0.06 0.02 0.00 0.76 0.30 0.00 -0.32 -0.04 0.00 22 23 24 A A A Frequencies -- 1367.6662 1385.7314 1520.9102 Red. masses -- 2.7370 1.6164 2.2764 Frc consts -- 3.0164 1.8288 3.1025 IR Inten -- 2.5089 39.4299 30.0166 Raman Activ -- 0.8317 0.4582 0.7806 Depolar (P) -- 0.4583 0.4671 0.7384 Depolar (U) -- 0.6285 0.6368 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.01 0.13 0.00 0.04 0.14 0.00 2 6 -0.18 -0.10 0.00 -0.03 -0.01 0.00 0.09 -0.05 0.00 3 6 0.10 -0.05 0.00 0.11 -0.06 0.00 -0.15 -0.01 0.00 4 6 -0.01 0.21 0.00 0.00 0.03 0.00 0.03 0.16 0.00 5 6 -0.10 -0.05 0.00 -0.10 -0.08 0.00 0.09 -0.07 0.00 6 6 0.19 -0.09 0.00 0.01 0.01 0.00 -0.14 0.00 0.00 7 1 0.45 0.27 0.00 -0.25 -0.13 0.00 -0.08 -0.17 0.00 8 1 0.19 -0.10 0.00 -0.35 0.19 0.00 0.33 -0.29 0.00 9 1 0.00 -0.47 0.00 0.00 0.24 0.00 0.05 -0.60 0.00 10 1 -0.23 -0.12 0.00 0.43 0.24 0.00 -0.05 -0.17 0.00 11 1 -0.40 0.25 0.00 0.29 -0.15 0.00 0.29 -0.26 0.00 12 8 -0.01 0.01 0.00 -0.02 -0.05 0.00 -0.02 -0.04 0.00 13 1 0.03 0.02 0.00 0.52 0.19 0.00 0.31 0.11 0.00 25 26 27 A A A Frequencies -- 1551.0091 1657.2127 1670.1581 Red. masses -- 2.3815 5.7552 5.6832 Frc consts -- 3.3755 9.3125 9.3402 IR Inten -- 46.2704 38.7466 40.0542 Raman Activ -- 1.2991 9.3494 13.0194 Depolar (P) -- 0.7263 0.7434 0.6588 Depolar (U) -- 0.8414 0.8528 0.7943 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.04 0.00 0.09 0.32 0.00 0.22 -0.18 0.00 2 6 -0.09 -0.09 0.00 -0.20 -0.22 0.00 -0.22 0.02 0.00 3 6 -0.09 0.12 0.00 0.05 0.13 0.00 0.28 -0.15 0.00 4 6 0.11 -0.05 0.00 -0.06 -0.29 0.00 -0.12 0.15 0.00 5 6 -0.14 -0.09 0.00 0.22 0.21 0.00 0.20 -0.02 0.00 6 6 -0.03 0.10 0.00 -0.08 -0.14 0.00 -0.30 0.17 0.00 7 1 0.45 0.21 0.00 0.35 0.10 0.00 0.15 0.24 0.00 8 1 0.39 -0.13 0.00 0.10 0.13 0.00 -0.33 0.18 0.00 9 1 0.12 0.16 0.00 -0.08 0.33 0.00 -0.13 -0.17 0.00 10 1 0.45 0.26 0.00 -0.36 -0.12 0.00 -0.08 -0.21 0.00 11 1 0.31 -0.08 0.00 -0.07 -0.17 0.00 0.36 -0.21 0.00 12 8 -0.04 0.02 0.00 -0.03 -0.04 0.00 -0.02 0.03 0.00 13 1 -0.20 -0.06 0.00 0.32 0.12 0.00 -0.27 -0.09 0.00 28 29 30 A A A Frequencies -- 3164.1855 3186.6999 3195.0209 Red. masses -- 1.0884 1.0861 1.0912 Frc consts -- 6.4202 6.4984 6.5628 IR Inten -- 17.8624 0.0560 24.0290 Raman Activ -- 72.2942 79.8514 82.7869 Depolar (P) -- 0.4238 0.5717 0.6501 Depolar (U) -- 0.5953 0.7275 0.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.07 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 3 6 0.01 0.02 0.00 0.02 0.03 0.00 -0.03 -0.06 0.00 4 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 7 1 -0.49 0.82 0.00 0.09 -0.15 0.00 -0.11 0.17 0.00 8 1 -0.13 -0.25 0.00 -0.18 -0.33 0.00 0.36 0.65 0.00 9 1 0.06 0.00 0.00 0.54 0.01 0.00 -0.21 -0.01 0.00 10 1 -0.02 0.04 0.00 -0.35 0.59 0.00 -0.28 0.48 0.00 11 1 0.00 0.00 0.00 -0.11 -0.19 0.00 -0.10 -0.19 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3210.0397 3217.4831 3752.5937 Red. masses -- 1.0941 1.0960 1.0659 Frc consts -- 6.6422 6.6849 8.8437 IR Inten -- 25.2611 6.5155 37.7531 Raman Activ -- 69.0644 224.8832 107.2350 Depolar (P) -- 0.2610 0.1268 0.2843 Depolar (U) -- 0.4139 0.2250 0.4427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 0.00 0.04 0.06 0.00 0.00 0.00 0.00 7 1 -0.05 0.07 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 8 1 0.20 0.37 0.00 0.09 0.17 0.00 0.00 0.00 0.00 9 1 0.71 0.01 0.00 0.39 0.01 0.00 0.00 0.00 0.00 10 1 0.06 -0.11 0.00 0.22 -0.37 0.00 0.00 0.00 0.00 11 1 0.27 0.47 0.00 -0.39 -0.68 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 -0.92 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 94.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.64759 690.685641010.33322 X 0.99979 -0.02031 -0.00011 Y 0.02031 0.99979 0.00010 Z 0.00011 -0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27097 0.12540 0.08573 Rotational constants (GHZ): 5.64603 2.61297 1.78628 Zero-point vibrational energy 275141.9 (Joules/Mol) 65.76050 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.38 514.04 584.55 607.40 745.43 (Kelvin) 770.64 910.58 1006.88 1097.23 1185.91 1198.58 1273.84 1369.25 1410.03 1460.27 1514.52 1588.49 1709.68 1729.66 1742.93 1877.59 1967.76 1993.76 2188.25 2231.55 2384.36 2402.98 4552.55 4584.94 4596.92 4618.53 4629.23 5399.14 Zero-point correction= 0.104796 (Hartree/Particle) Thermal correction to Energy= 0.110301 Thermal correction to Enthalpy= 0.111246 Thermal correction to Gibbs Free Energy= 0.075820 Sum of electronic and zero-point Energies= -307.360072 Sum of electronic and thermal Energies= -307.354566 Sum of electronic and thermal Enthalpies= -307.353622 Sum of electronic and thermal Free Energies= -307.389047 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.215 21.806 74.558 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.535 Rotational 0.889 2.981 26.903 Vibrational 67.438 15.844 8.121 Vibration 1 0.654 1.789 1.850 Vibration 2 0.732 1.560 1.134 Vibration 3 0.771 1.457 0.940 Vibration 4 0.784 1.422 0.885 Vibration 5 0.873 1.210 0.614 Vibration 6 0.891 1.171 0.575 Q Log10(Q) Ln(Q) Total Bot 0.133384D-34 -34.874895 -80.302414 Total V=0 0.212730D+14 13.327829 30.688459 Vib (Bot) 0.220096D-47 -47.657387 -109.735189 Vib (Bot) 1 0.841038D+00 -0.075184 -0.173118 Vib (Bot) 2 0.513950D+00 -0.289079 -0.665630 Vib (Bot) 3 0.436670D+00 -0.359846 -0.828577 Vib (Bot) 4 0.415237D+00 -0.381704 -0.878906 Vib (Bot) 5 0.312089D+00 -0.505721 -1.164465 Vib (Bot) 6 0.297021D+00 -0.527213 -1.213952 Vib (V=0) 0.351024D+01 0.545337 1.255685 Vib (V=0) 1 0.147844D+01 0.169804 0.390988 Vib (V=0) 2 0.121704D+01 0.085304 0.196421 Vib (V=0) 3 0.116384D+01 0.065893 0.151723 Vib (V=0) 4 0.114994D+01 0.060675 0.139710 Vib (V=0) 5 0.108941D+01 0.037190 0.085633 Vib (V=0) 6 0.108157D+01 0.034054 0.078412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358457D+08 7.554437 17.394734 Rotational 0.169065D+06 5.228055 12.038041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182716 -0.000062551 -0.000000605 2 6 0.000175263 -0.000027289 0.000000281 3 6 -0.000072033 -0.000097379 -0.000000122 4 6 -0.000168196 0.000133688 0.000000075 5 6 0.000329845 0.000121490 0.000000184 6 6 -0.000177285 -0.000314058 -0.000000018 7 1 -0.000057104 0.000031036 0.000000017 8 1 0.000003478 0.000027954 0.000000037 9 1 -0.000005060 0.000002854 -0.000000091 10 1 -0.000017054 0.000013816 -0.000000017 11 1 0.000059465 0.000061180 0.000000001 12 8 0.000084206 0.000206442 0.000000614 13 1 0.000027193 -0.000097183 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329845 RMS 0.000108121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000183( 1) -0.000063( 14) -0.000001( 27) 2 C 0.000175( 2) -0.000027( 15) 0.000000( 28) 3 C -0.000072( 3) -0.000097( 16) 0.000000( 29) 4 C -0.000168( 4) 0.000134( 17) 0.000000( 30) 5 C 0.000330( 5) 0.000121( 18) 0.000000( 31) 6 C -0.000177( 6) -0.000314( 19) 0.000000( 32) 7 H -0.000057( 7) 0.000031( 20) 0.000000( 33) 8 H 0.000003( 8) 0.000028( 21) 0.000000( 34) 9 H -0.000005( 9) 0.000003( 22) 0.000000( 35) 10 H -0.000017( 10) 0.000014( 23) 0.000000( 36) 11 H 0.000059( 11) 0.000061( 24) 0.000000( 37) 12 O 0.000084( 12) 0.000206( 25) 0.000001( 38) 13 H 0.000027( 13) -0.000097( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000329845 RMS 0.000108121 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 --- 0.00502 0.01346 0.01559 0.02185 0.02804 Eigenvalues --- 0.02988 0.04951 0.05304 0.05724 0.06167 Eigenvalues --- 0.07243 0.08239 0.08498 0.10231 0.12263 Eigenvalues --- 0.17739 0.18136 0.19169 0.20342 0.25003 Eigenvalues --- 0.26637 0.40744 0.46284 0.66992 0.68506 Eigenvalues --- 0.82924 0.90415 0.97641 1.06067 1.11339 Eigenvalues --- 1.13760 1.28243 1.30616 Angle between quadratic step and forces= 55.39 degrees. Linear search not attempted -- first point. TrRot= 0.000037 -0.000042 0.000003 0.000006 0.000001 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.87220 -0.00018 0.00000 -0.00026 -0.00020 -0.87240 Y1 -1.54992 -0.00006 0.00000 -0.00019 -0.00024 -1.55016 Z1 0.00019 0.00000 0.00000 0.00000 0.00001 0.00020 X2 1.77021 0.00018 0.00000 0.00012 0.00017 1.77038 Y2 -1.50118 -0.00003 0.00000 0.00002 0.00000 -1.50119 Z2 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 X3 3.03713 -0.00007 0.00000 -0.00021 -0.00018 3.03695 Y3 0.81286 -0.00010 0.00000 -0.00007 -0.00007 0.81278 Z3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X4 1.68838 -0.00017 0.00000 -0.00010 -0.00011 1.68827 Y4 3.07740 0.00013 0.00000 0.00034 0.00032 3.07773 Z4 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 X5 -0.95340 0.00033 0.00000 0.00051 0.00051 -0.95289 Y5 3.00903 0.00012 0.00000 -0.00003 -0.00008 3.00895 Z5 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 X6 -2.23980 -0.00018 0.00000 -0.00011 -0.00009 -2.23989 Y6 0.71364 -0.00031 0.00000 -0.00042 -0.00049 0.71315 Z6 -0.00019 0.00000 0.00000 0.00000 0.00001 -0.00018 X7 2.83084 -0.00006 0.00000 -0.00044 -0.00036 2.83047 Y7 -3.26481 0.00003 0.00000 -0.00013 -0.00014 -3.26494 Z7 0.00057 0.00000 0.00000 0.00002 0.00002 0.00059 X8 5.09092 0.00000 0.00000 -0.00018 -0.00016 5.09076 Y8 0.83312 0.00003 0.00000 0.00039 0.00042 0.83354 Z8 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X9 2.67964 -0.00001 0.00000 0.00001 -0.00001 2.67963 Y9 4.87433 0.00000 0.00000 0.00026 0.00026 4.87459 Z9 -0.00059 0.00000 0.00000 -0.00001 -0.00001 -0.00060 X10 -2.02509 -0.00002 0.00000 0.00008 0.00006 -2.02503 Y10 4.76118 0.00001 0.00000 -0.00020 -0.00027 4.76091 Z10 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 X11 -4.28969 0.00006 0.00000 0.00002 0.00005 -4.28964 Y11 0.63099 0.00006 0.00000 0.00109 0.00100 0.63199 Z11 -0.00026 0.00000 0.00000 0.00000 0.00001 -0.00025 X12 -2.22631 0.00008 0.00000 0.00029 0.00037 -2.22593 Y12 -3.75490 0.00021 0.00000 0.00000 -0.00007 -3.75497 Z12 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 X13 -1.05805 0.00003 0.00000 -0.00015 -0.00005 -1.05810 Y13 -5.16658 -0.00010 0.00000 -0.00057 -0.00063 -5.16721 Z13 0.00077 0.00000 0.00000 -0.00007 -0.00006 0.00071 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-3.279066D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 39 minutes 17.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 09:31:35 2010.