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= 3400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- Biphenyl -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37294 0.64249 0.00105 C 1.76311 0.67103 0.20444 C 2.46332 1.87652 0.20703 C 1.78904 3.08215 0.00502 C 0.40802 3.07019 -0.19897 C -0.29148 1.86428 -0.20031 H 2.30193 -0.26333 0.33553 H 3.53969 1.87271 0.35841 H 2.33456 4.02196 0.00655 H -0.12893 4.00332 -0.34884 H -1.36987 1.86907 -0.33292 C -0.37294 -0.64249 -0.00105 C -1.43138 -0.86245 -0.89887 C -2.13188 -2.06778 -0.90085 C -1.78904 -3.08215 -0.00502 C -0.73946 -2.87893 0.89279 C -0.04025 -1.67286 0.89474 H -1.68898 -0.09037 -1.61864 H -2.94169 -2.21778 -1.61022 H -2.33456 -4.02196 -0.00655 H -0.46907 -3.65825 1.60065 H 0.75693 -1.51537 1.61602 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 0.372938 0.642493 0.001047 2 6 0 1.763111 0.671027 0.204441 3 6 0 2.463320 1.876523 0.207030 4 6 0 1.789041 3.082145 0.005020 5 6 0 0.408016 3.070192 -0.198973 6 6 0 -0.291483 1.864281 -0.200312 7 1 0 2.301931 -0.263331 0.335531 8 1 0 3.539691 1.872708 0.358413 9 1 0 2.334561 4.021963 0.006551 10 1 0 -0.128930 4.003323 -0.348842 11 1 0 -1.369875 1.869069 -0.332916 12 6 0 -0.372937 -0.642494 -0.001047 13 6 0 -1.431376 -0.862452 -0.898873 14 6 0 -2.131877 -2.067780 -0.900851 15 6 0 -1.789041 -3.082145 -0.005020 16 6 0 -0.739459 -2.878935 0.892794 17 6 0 -0.040252 -1.672856 0.894743 18 1 0 -1.688981 -0.090368 -1.618636 19 1 0 -2.941694 -2.217778 -1.610218 20 1 0 -2.334561 -4.021963 -0.006551 21 1 0 -0.469067 -3.658253 1.600647 22 1 0 0.756926 -1.515371 1.616021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405264 0.000000 3 C 2.436177 1.394102 0.000000 4 C 2.820863 2.419491 1.396061 0.000000 5 C 2.436177 2.784784 2.411216 1.396061 0.000000 6 C 1.405264 2.410195 2.784784 2.419491 1.394102 7 H 2.157177 1.086524 2.149775 3.400662 3.871044 8 H 3.416060 2.150345 1.086971 2.156942 3.398829 9 H 3.907532 3.405068 2.158630 1.086669 2.158630 10 H 3.416060 3.871711 3.398829 2.156943 1.086971 11 H 2.157177 3.397007 3.871044 3.400662 2.149775 12 C 1.485774 2.516001 3.799091 4.306637 3.799091 13 C 2.516001 3.711281 4.888114 5.171843 4.397603 14 C 3.799092 4.888114 6.156359 6.535742 5.774291 15 C 4.306637 5.171843 6.535742 7.127500 6.535742 16 C 3.799091 4.397603 5.774291 6.535743 6.156359 17 C 2.516001 3.036844 4.397603 5.171843 4.888114 18 H 2.722493 3.977471 4.944019 4.979733 4.049935 19 H 4.665202 5.811487 7.019963 7.285468 6.416759 20 H 5.393307 6.233745 7.606406 8.214169 7.606406 21 H 4.665203 5.067018 6.416760 7.285468 7.019963 22 H 2.722493 2.790215 4.049935 4.979733 4.944019 6 7 8 9 10 6 C 0.000000 7 H 3.397007 0.000000 8 H 3.871710 2.468853 0.000000 9 H 3.405068 4.298026 2.489064 0.000000 10 H 2.150345 4.958002 4.300990 2.489064 0.000000 11 H 1.086524 4.298384 4.958002 4.298026 2.468854 12 C 2.516001 2.722493 4.665203 5.393307 4.665202 13 C 3.036843 3.977471 5.811487 6.233745 5.067018 14 C 4.397603 4.944019 7.019963 7.606406 6.416759 15 C 5.171842 4.979733 7.285468 8.214169 7.285468 16 C 4.888114 4.049936 6.416759 7.606406 7.019963 17 C 3.711281 2.790215 5.067018 6.233745 5.811487 18 H 2.790215 4.447029 5.924644 5.978410 4.561188 19 H 5.067017 5.924644 7.913024 8.329897 6.942969 20 H 6.233745 5.978411 8.329897 9.300839 8.329897 21 H 5.811487 4.561189 6.942969 8.329897 7.913024 22 H 3.977471 2.365227 4.561189 5.978410 5.924644 11 12 13 14 15 11 H 0.000000 12 C 2.722493 0.000000 13 C 2.790214 1.405264 0.000000 14 C 4.049935 2.436177 1.394102 0.000000 15 C 4.979732 2.820863 2.419490 1.396061 0.000000 16 C 4.944019 2.436177 2.784784 2.411216 1.396061 17 C 3.977471 1.405264 2.410195 2.784784 2.419490 18 H 2.365227 2.157177 1.086524 2.149775 3.400662 19 H 4.561188 3.416060 2.150345 1.086971 2.156943 20 H 5.978410 3.907532 3.405068 2.158630 1.086670 21 H 5.924644 3.416061 3.871711 3.398829 2.156943 22 H 4.447029 2.157177 3.397007 3.871044 3.400662 16 17 18 19 20 16 C 0.000000 17 C 1.394102 0.000000 18 H 3.871044 3.397007 0.000000 19 H 3.398829 3.871710 2.468853 0.000000 20 H 2.158630 3.405068 4.298027 2.489064 0.000000 21 H 1.086971 2.150345 4.958002 4.300990 2.489064 22 H 2.149775 1.086524 4.298384 4.958002 4.298027 21 22 21 H 0.000000 22 H 2.468854 0.000000 Stoichiometry C12H10 Framework group D2[C2"(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742887 0.000000 0.000000 2 6 0 -1.465733 -1.137993 0.396525 3 6 0 -2.859835 -1.138655 0.396176 4 6 0 -3.563750 0.000000 0.000000 5 6 0 -2.859835 1.138655 -0.396176 6 6 0 -1.465733 1.137993 -0.396525 7 1 0 -0.928323 -2.020454 0.732661 8 1 0 -3.397099 -2.028227 0.714788 9 1 0 -4.650419 0.000000 0.000000 10 1 0 -3.397099 2.028227 -0.714788 11 1 0 -0.928323 2.020454 -0.732661 12 6 0 0.742887 0.000000 0.000000 13 6 0 1.465733 1.137993 0.396525 14 6 0 2.859835 1.138655 0.396176 15 6 0 3.563750 0.000000 0.000000 16 6 0 2.859835 -1.138655 -0.396176 17 6 0 1.465733 -1.137993 -0.396525 18 1 0 0.928323 2.020454 0.732661 19 1 0 3.397099 2.028227 0.714788 20 1 0 4.650419 0.000000 0.000000 21 1 0 3.397099 -2.028227 -0.714788 22 1 0 0.928323 -2.020454 -0.732661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8594497 0.5453873 0.4746354 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.403853334056 0.000000000000 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.403853334056 0.000000000000 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.403853334056 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.403853334056 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.769833999397 -2.150495071335 0.749322950971 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 -2.769833999397 -2.150495071335 0.749322950971 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 -2.769833999397 -2.150495071335 0.749322950971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.769833999397 -2.150495071335 0.749322950971 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -5.404304592535 -2.151745992572 0.748663826242 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 -5.404304592535 -2.151745992572 0.748663826242 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 -5.404304592535 -2.151745992572 0.748663826242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -5.404304592535 -2.151745992572 0.748663826242 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -6.734511282605 0.000000000000 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -6.734511282605 0.000000000000 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -6.734511282605 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -6.734511282605 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.404304592535 2.151745992572 -0.748663826242 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 -5.404304592535 2.151745992572 -0.748663826242 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 -5.404304592535 2.151745992572 -0.748663826242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.404304592535 2.151745992572 -0.748663826242 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.769833999397 2.150495071335 -0.749322950971 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 -2.769833999397 2.150495071335 -0.749322950971 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 -2.769833999397 2.150495071335 -0.749322950971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.769833999397 2.150495071335 -0.749322950971 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.754275675355 -3.818104478185 1.384529476366 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 -1.754275675355 -3.818104478185 1.384529476366 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -6.419587084948 -3.832793901012 1.350754135018 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 -6.419587084948 -3.832793901012 1.350754135018 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -8.788018901600 0.000000000000 0.000000000000 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 -8.788018901600 0.000000000000 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -6.419587084948 3.832793901012 -1.350754135018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -6.419587084948 3.832793901012 -1.350754135018 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.754275675355 3.818104478185 -1.384529476366 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 -1.754275675355 3.818104478185 -1.384529476366 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.403853334056 0.000000000000 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.403853334056 0.000000000000 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.403853334056 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.403853334056 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 2.769833999397 2.150495071335 0.749322950971 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 2.769833999397 2.150495071335 0.749322950971 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 2.769833999397 2.150495071335 0.749322950971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 2.769833999397 2.150495071335 0.749322950971 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 5.404304592535 2.151745992572 0.748663826242 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 C14 Shell 44 SP 3 bf 132 - 135 5.404304592535 2.151745992572 0.748663826242 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 C14 Shell 45 SP 1 bf 136 - 139 5.404304592535 2.151745992572 0.748663826242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 5.404304592535 2.151745992572 0.748663826242 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 6.734511282605 0.000000000000 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 6.734511282605 0.000000000000 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 6.734511282605 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 6.734511282605 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 5.404304592535 -2.151745992572 -0.748663826242 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 C16 Shell 52 SP 3 bf 162 - 165 5.404304592535 -2.151745992572 -0.748663826242 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 C16 Shell 53 SP 1 bf 166 - 169 5.404304592535 -2.151745992572 -0.748663826242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 5.404304592535 -2.151745992572 -0.748663826242 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 55 S 6 bf 176 - 176 2.769833999397 -2.150495071335 -0.749322950971 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 C17 Shell 56 SP 3 bf 177 - 180 2.769833999397 -2.150495071335 -0.749322950971 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 C17 Shell 57 SP 1 bf 181 - 184 2.769833999397 -2.150495071335 -0.749322950971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 58 D 1 bf 185 - 190 2.769833999397 -2.150495071335 -0.749322950971 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 1.754275675355 3.818104478185 1.384529476366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 1.754275675355 3.818104478185 1.384529476366 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 6.419587084948 3.832793901012 1.350754135018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 6.419587084948 3.832793901012 1.350754135018 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 8.788018901600 0.000000000000 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 8.788018901600 0.000000000000 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 6.419587084948 -3.832793901012 -1.350754135018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 6.419587084948 -3.832793901012 -1.350754135018 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 67 S 3 bf 199 - 199 1.754275675355 -3.818104478185 -1.384529476366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 68 S 1 bf 200 - 200 1.754275675355 -3.818104478185 -1.384529476366 0.1612777588D+00 0.1000000000D+01 There are 54 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6977577865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 54 46 46 54 NBsUse= 200 1.00D-06 NBFU= 54 46 46 54 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B3) (A) (B1) (B2) (B3) (A) (A) (B3) (B2) (B1) (A) (B3) (A) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B1) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B3) (A) (B2) Virtual (B1) (B3) (A) (B2) (B1) (B3) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B3) (B1) (B3) (A) (B2) (B2) (A) (B1) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B3) (B2) (B1) (A) (B3) (B1) (A) (A) (B3) (B2) (B2) (B3) (B1) (A) (B2) (B2) (B1) (A) (B3) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B1) (B3) (B2) (B3) (A) (B1) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B3) (A) (B3) (B2) (A) (B1) (A) (A) (B2) (B1) (B2) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (B2) (B3) (B1) (A) (B2) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (A) (A) (B1) (B3) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B3) (A) (B3) (B1) (A) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) 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) = -463.306078139 A.U. after 12 cycles Convg = 0.6453D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 200 NOA= 41 NOB= 41 NVA= 159 NVB= 159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 20 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 175 with in-core refinement. Isotropic polarizability for W= 0.000000 120.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B3) (A) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B1) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) Virtual (B1) (B3) (A) (B2) (A) (B3) (B2) (B1) (A) (B1) (B3) (B2) (B2) (A) (B3) (B1) (B3) (A) (B2) (B2) (A) (B1) (B3) (B1) (B3) (B2) (B1) (B2) (B3) (B1) (B2) (A) (A) (A) (B3) (B1) (B3) (A) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (B2) (B3) (B1) (A) (B2) (B2) (B1) (A) (B3) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B1) (B3) (B2) (B3) (B1) (A) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B1) (A) (B2) (B3) (A) (B3) (B3) (B1) (B2) (B1) (B2) (A) (A) (B1) (B2) (B3) (B3) (A) (B1) (A) (A) (B2) (B2) (B1) (B3) (B3) (A) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (B2) (B1) (B3) (A) (B2) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (A) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B2) (B1) (A) (B3) (A) (B3) (B1) (A) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19740 -10.19711 -10.18910 -10.18910 -10.18893 Alpha occ. eigenvalues -- -10.18893 -10.18813 -10.18813 -10.18762 -10.18762 Alpha occ. eigenvalues -- -10.18760 -10.18760 -0.86337 -0.84127 -0.77250 Alpha occ. eigenvalues -- -0.74601 -0.73854 -0.71621 -0.62017 -0.61455 Alpha occ. eigenvalues -- -0.58759 -0.57372 -0.52783 -0.49572 -0.46904 Alpha occ. eigenvalues -- -0.45725 -0.43923 -0.43045 -0.42161 -0.41673 Alpha occ. eigenvalues -- -0.41411 -0.37154 -0.36318 -0.35402 -0.34799 Alpha occ. eigenvalues -- -0.33358 -0.33214 -0.27144 -0.24874 -0.24825 Alpha occ. eigenvalues -- -0.22220 Alpha virt. eigenvalues -- -0.02477 -0.00127 0.00251 0.03192 0.09718 Alpha virt. eigenvalues -- 0.09909 0.12968 0.14281 0.15108 0.15971 Alpha virt. eigenvalues -- 0.16824 0.17462 0.18254 0.18300 0.19712 Alpha virt. eigenvalues -- 0.21679 0.25830 0.27891 0.29591 0.30900 Alpha virt. eigenvalues -- 0.31528 0.31533 0.34483 0.37272 0.38133 Alpha virt. eigenvalues -- 0.44442 0.49635 0.52875 0.53819 0.54253 Alpha virt. eigenvalues -- 0.54259 0.54425 0.55113 0.56402 0.57609 Alpha virt. eigenvalues -- 0.58266 0.59626 0.59787 0.60578 0.61101 Alpha virt. eigenvalues -- 0.61328 0.61364 0.61685 0.61968 0.63382 Alpha virt. eigenvalues -- 0.63571 0.65004 0.67163 0.67709 0.68536 Alpha virt. eigenvalues -- 0.72502 0.76895 0.78638 0.81985 0.82619 Alpha virt. eigenvalues -- 0.83468 0.84069 0.84167 0.84696 0.86143 Alpha virt. eigenvalues -- 0.86855 0.90378 0.92410 0.92493 0.94012 Alpha virt. eigenvalues -- 0.95490 0.97812 0.98049 0.98679 1.00093 Alpha virt. eigenvalues -- 1.03071 1.07951 1.09920 1.11744 1.11937 Alpha virt. eigenvalues -- 1.15478 1.16920 1.18486 1.21099 1.22277 Alpha virt. eigenvalues -- 1.25680 1.28897 1.32915 1.41336 1.42034 Alpha virt. eigenvalues -- 1.42464 1.45198 1.45999 1.47431 1.49377 Alpha virt. eigenvalues -- 1.49788 1.49877 1.50067 1.51772 1.52227 Alpha virt. eigenvalues -- 1.64390 1.72065 1.77983 1.78450 1.82488 Alpha virt. eigenvalues -- 1.83396 1.83819 1.89484 1.89775 1.91751 Alpha virt. eigenvalues -- 1.93334 1.97261 1.98766 2.02376 2.05695 Alpha virt. eigenvalues -- 2.05941 2.07508 2.12391 2.12596 2.13873 Alpha virt. eigenvalues -- 2.15769 2.15833 2.17252 2.21133 2.22767 Alpha virt. eigenvalues -- 2.29265 2.29407 2.31113 2.31368 2.31474 Alpha virt. eigenvalues -- 2.34988 2.41875 2.51068 2.57785 2.58103 Alpha virt. eigenvalues -- 2.58890 2.62378 2.64989 2.66322 2.68327 Alpha virt. eigenvalues -- 2.72706 2.73442 2.74017 2.75730 2.76574 Alpha virt. eigenvalues -- 2.78285 2.83677 2.97804 2.98287 3.19131 Alpha virt. eigenvalues -- 3.36638 3.46173 4.08912 4.09344 4.11760 Alpha virt. eigenvalues -- 4.11897 4.12152 4.15682 4.30596 4.32917 Alpha virt. eigenvalues -- 4.34108 4.41846 4.63918 4.76187 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (B3)--O (B3)--O (A)--O (B1)--O EIGENVALUES -- -10.19740 -10.19711 -10.18910 -10.18910 -10.18893 1 1 C 1S 0.70148 0.70161 -0.00535 -0.00508 0.00000 2 2S 0.03503 0.03521 -0.00021 -0.00037 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0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00001 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00014 0.00048 0.00002 0.00000 197 21 H 1S 0.00000 -0.00020 -0.00060 -0.00012 -0.00002 198 2S 0.00023 -0.00329 -0.00798 -0.00182 -0.00023 199 22 H 1S -0.00200 0.03150 0.02449 0.06588 0.00940 200 2S -0.00117 0.01089 0.01569 0.04130 0.00617 181 182 183 184 185 181 3S 0.28283 182 3PX 0.00000 0.05448 183 3PY 0.00000 0.00000 0.07891 184 3PZ 0.00000 0.00000 0.00000 0.14703 185 4XX -0.00225 0.00000 0.00000 0.00000 0.00098 186 4YY 0.00123 0.00000 0.00000 0.00000 -0.00017 187 4ZZ -0.00618 0.00000 0.00000 0.00000 0.00004 188 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 189 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00011 0.00004 0.00021 0.00003 0.00000 192 2S 0.00177 0.00042 0.00289 0.00020 0.00000 193 19 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 194 2S 0.00026 0.00014 0.00035 0.00005 0.00000 195 20 H 1S 0.00010 0.00028 -0.00003 0.00000 0.00000 196 2S 0.00123 0.00292 -0.00030 -0.00004 0.00000 197 21 H 1S -0.00353 -0.00151 -0.00027 -0.00003 0.00002 198 2S -0.01089 -0.00738 -0.00172 -0.00021 -0.00015 199 22 H 1S 0.03949 0.01035 0.02999 0.00422 -0.00078 200 2S 0.01991 0.00891 0.02387 0.00372 -0.00139 186 187 188 189 190 186 4YY 0.00120 187 4ZZ 0.00004 0.00082 188 4XY 0.00000 0.00000 0.00147 189 4XZ 0.00000 0.00000 0.00000 0.00071 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00002 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00008 0.00001 0.00000 198 2S 0.00018 0.00009 0.00033 0.00004 0.00000 199 22 H 1S 0.00270 -0.00061 0.00304 0.00042 0.00090 200 2S 0.00331 -0.00021 0.00067 0.00009 0.00015 191 192 193 194 195 191 18 H 1S 0.21749 192 2S 0.11169 0.15902 193 19 H 1S -0.00001 -0.00082 0.21739 194 2S -0.00087 -0.00393 0.11282 0.15484 195 20 H 1S 0.00000 0.00000 -0.00001 -0.00082 0.21731 196 2S 0.00000 -0.00017 -0.00080 -0.00389 0.11311 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 2S 0.00000 0.00002 0.00000 -0.00018 -0.00082 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00017 0.00000 0.00002 0.00000 196 197 198 199 200 196 2S 0.15601 197 21 H 1S -0.00080 0.21739 198 2S -0.00389 0.11282 0.15484 199 22 H 1S 0.00000 -0.00001 -0.00087 0.21749 200 2S -0.00017 -0.00082 -0.00393 0.11169 0.15902 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71371 3 2PX 0.74097 4 2PY 0.74670 5 2PZ 0.59218 6 3S 0.46417 7 3PX 0.16949 8 3PY 0.12471 9 3PZ 0.36084 10 4XX 0.00463 11 4YY -0.00115 12 4ZZ -0.02084 13 4XY 0.01243 14 4XZ 0.00664 15 4YZ 0.00572 16 2 C 1S 1.99191 17 2S 0.71008 18 2PX 0.76142 19 2PY 0.72584 20 2PZ 0.59026 21 3S 0.52300 22 3PX 0.19458 23 3PY 0.26086 24 3PZ 0.40603 25 4XX 0.00288 26 4YY 0.00459 27 4ZZ -0.02099 28 4XY 0.01286 29 4XZ 0.00614 30 4YZ 0.00416 31 3 C 1S 1.99189 32 2S 0.71110 33 2PX 0.75968 34 2PY 0.73273 35 2PZ 0.58357 36 3S 0.51826 37 3PX 0.19017 38 3PY 0.23127 39 3PZ 0.40530 40 4XX 0.00247 41 4YY 0.00526 42 4ZZ -0.02122 43 4XY 0.01265 44 4XZ 0.00617 45 4YZ 0.00418 46 4 C 1S 1.99188 47 2S 0.71101 48 2PX 0.75045 49 2PY 0.74026 50 2PZ 0.58570 51 3S 0.51304 52 3PX 0.22302 53 3PY 0.20204 54 3PZ 0.40018 55 4XX 0.01476 56 4YY -0.00227 57 4ZZ -0.02155 58 4XY 0.00974 59 4XZ 0.00293 60 4YZ 0.00581 61 5 C 1S 1.99189 62 2S 0.71110 63 2PX 0.75968 64 2PY 0.73273 65 2PZ 0.58357 66 3S 0.51826 67 3PX 0.19017 68 3PY 0.23127 69 3PZ 0.40530 70 4XX 0.00247 71 4YY 0.00526 72 4ZZ -0.02122 73 4XY 0.01265 74 4XZ 0.00617 75 4YZ 0.00418 76 6 C 1S 1.99191 77 2S 0.71008 78 2PX 0.76142 79 2PY 0.72584 80 2PZ 0.59026 81 3S 0.52300 82 3PX 0.19458 83 3PY 0.26086 84 3PZ 0.40603 85 4XX 0.00288 86 4YY 0.00459 87 4ZZ -0.02099 88 4XY 0.01286 89 4XZ 0.00614 90 4YZ 0.00416 91 7 H 1S 0.53335 92 2S 0.33457 93 8 H 1S 0.53349 94 2S 0.33651 95 9 H 1S 0.53340 96 2S 0.33742 97 10 H 1S 0.53349 98 2S 0.33651 99 11 H 1S 0.53335 100 2S 0.33457 101 12 C 1S 1.99192 102 2S 0.71371 103 2PX 0.74097 104 2PY 0.74670 105 2PZ 0.59218 106 3S 0.46417 107 3PX 0.16949 108 3PY 0.12471 109 3PZ 0.36084 110 4XX 0.00463 111 4YY -0.00115 112 4ZZ -0.02084 113 4XY 0.01243 114 4XZ 0.00664 115 4YZ 0.00572 116 13 C 1S 1.99191 117 2S 0.71008 118 2PX 0.76142 119 2PY 0.72584 120 2PZ 0.59026 121 3S 0.52300 122 3PX 0.19458 123 3PY 0.26086 124 3PZ 0.40603 125 4XX 0.00288 126 4YY 0.00459 127 4ZZ -0.02099 128 4XY 0.01286 129 4XZ 0.00614 130 4YZ 0.00416 131 14 C 1S 1.99189 132 2S 0.71110 133 2PX 0.75968 134 2PY 0.73273 135 2PZ 0.58357 136 3S 0.51826 137 3PX 0.19017 138 3PY 0.23127 139 3PZ 0.40530 140 4XX 0.00247 141 4YY 0.00526 142 4ZZ -0.02122 143 4XY 0.01265 144 4XZ 0.00617 145 4YZ 0.00418 146 15 C 1S 1.99188 147 2S 0.71101 148 2PX 0.75045 149 2PY 0.74026 150 2PZ 0.58570 151 3S 0.51304 152 3PX 0.22302 153 3PY 0.20204 154 3PZ 0.40018 155 4XX 0.01476 156 4YY -0.00227 157 4ZZ -0.02155 158 4XY 0.00974 159 4XZ 0.00293 160 4YZ 0.00581 161 16 C 1S 1.99189 162 2S 0.71110 163 2PX 0.75968 164 2PY 0.73273 165 2PZ 0.58357 166 3S 0.51826 167 3PX 0.19017 168 3PY 0.23127 169 3PZ 0.40530 170 4XX 0.00247 171 4YY 0.00526 172 4ZZ -0.02122 173 4XY 0.01265 174 4XZ 0.00617 175 4YZ 0.00418 176 17 C 1S 1.99191 177 2S 0.71008 178 2PX 0.76142 179 2PY 0.72584 180 2PZ 0.59026 181 3S 0.52300 182 3PX 0.19458 183 3PY 0.26086 184 3PZ 0.40603 185 4XX 0.00288 186 4YY 0.00459 187 4ZZ -0.02099 188 4XY 0.01286 189 4XZ 0.00614 190 4YZ 0.00416 191 18 H 1S 0.53335 192 2S 0.33457 193 19 H 1S 0.53349 194 2S 0.33651 195 20 H 1S 0.53340 196 2S 0.33742 197 21 H 1S 0.53349 198 2S 0.33651 199 22 H 1S 0.53335 200 2S 0.33457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767208 0.522963 -0.014460 -0.033272 -0.014460 0.522963 2 C 0.522963 5.002011 0.514043 -0.037232 -0.043847 -0.059138 3 C -0.014460 0.514043 4.874880 0.549087 -0.026525 -0.043847 4 C -0.033272 -0.037232 0.549087 4.853808 0.549087 -0.037232 5 C -0.014460 -0.043847 -0.026525 0.549087 4.874880 0.514043 6 C 0.522963 -0.059138 -0.043847 -0.037232 0.514043 5.002011 7 H -0.042450 0.350899 -0.044375 0.004750 0.000311 0.006348 8 H 0.003453 -0.038953 0.356863 -0.043157 0.004589 0.000840 9 H 0.000611 0.004780 -0.043205 0.358915 -0.043205 0.004780 10 H 0.003453 0.000840 0.004589 -0.043157 0.356863 -0.038953 11 H -0.042450 0.006348 0.000311 0.004750 -0.044375 0.350899 12 C 0.340511 -0.047526 0.005988 0.000659 0.005988 -0.047526 13 C -0.047526 0.005530 -0.000178 0.000003 0.000359 -0.012776 14 C 0.005988 -0.000178 0.000002 0.000000 -0.000002 0.000359 15 C 0.000659 0.000003 0.000000 0.000000 0.000000 0.000003 16 C 0.005988 0.000359 -0.000002 0.000000 0.000002 -0.000178 17 C -0.047526 -0.012776 0.000359 0.000003 -0.000178 0.005530 18 H -0.009590 0.000021 -0.000010 -0.000006 -0.000039 0.005477 19 H -0.000179 0.000001 0.000000 0.000000 0.000000 -0.000002 20 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000179 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H -0.009590 0.005477 -0.000039 -0.000006 -0.000010 0.000021 7 8 9 10 11 12 1 C -0.042450 0.003453 0.000611 0.003453 -0.042450 0.340511 2 C 0.350899 -0.038953 0.004780 0.000840 0.006348 -0.047526 3 C -0.044375 0.356863 -0.043205 0.004589 0.000311 0.005988 4 C 0.004750 -0.043157 0.358915 -0.043157 0.004750 0.000659 5 C 0.000311 0.004589 -0.043205 0.356863 -0.044375 0.005988 6 C 0.006348 0.000840 0.004780 -0.038953 0.350899 -0.047526 7 H 0.599895 -0.005634 -0.000176 0.000017 -0.000174 -0.009590 8 H -0.005634 0.597869 -0.005522 -0.000190 0.000017 -0.000179 9 H -0.000176 -0.005522 0.599541 -0.005522 -0.000176 0.000004 10 H 0.000017 -0.000190 -0.005522 0.597869 -0.005634 -0.000179 11 H -0.000174 0.000017 -0.000176 -0.005634 0.599895 -0.009590 12 C -0.009590 -0.000179 0.000004 -0.000179 -0.009590 4.767208 13 C 0.000021 0.000001 0.000000 -0.000002 0.005477 0.522963 14 C -0.000010 0.000000 0.000000 0.000000 -0.000039 -0.014460 15 C -0.000006 0.000000 0.000000 0.000000 -0.000006 -0.033272 16 C -0.000039 0.000000 0.000000 0.000000 -0.000010 -0.014460 17 C 0.005477 -0.000002 0.000000 0.000001 0.000021 0.522963 18 H 0.000001 0.000000 0.000000 0.000006 0.002652 -0.042450 19 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.003453 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000611 21 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.003453 22 H 0.002652 0.000006 0.000000 0.000000 0.000001 -0.042450 13 14 15 16 17 18 1 C -0.047526 0.005988 0.000659 0.005988 -0.047526 -0.009590 2 C 0.005530 -0.000178 0.000003 0.000359 -0.012776 0.000021 3 C -0.000178 0.000002 0.000000 -0.000002 0.000359 -0.000010 4 C 0.000003 0.000000 0.000000 0.000000 0.000003 -0.000006 5 C 0.000359 -0.000002 0.000000 0.000002 -0.000178 -0.000039 6 C -0.012776 0.000359 0.000003 -0.000178 0.005530 0.005477 7 H 0.000021 -0.000010 -0.000006 -0.000039 0.005477 0.000001 8 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000001 0.000006 11 H 0.005477 -0.000039 -0.000006 -0.000010 0.000021 0.002652 12 C 0.522963 -0.014460 -0.033272 -0.014460 0.522963 -0.042450 13 C 5.002011 0.514043 -0.037232 -0.043847 -0.059138 0.350899 14 C 0.514043 4.874880 0.549087 -0.026525 -0.043847 -0.044375 15 C -0.037232 0.549087 4.853808 0.549087 -0.037232 0.004750 16 C -0.043847 -0.026525 0.549087 4.874880 0.514043 0.000311 17 C -0.059138 -0.043847 -0.037232 0.514043 5.002011 0.006348 18 H 0.350899 -0.044375 0.004750 0.000311 0.006348 0.599895 19 H -0.038953 0.356863 -0.043157 0.004589 0.000840 -0.005634 20 H 0.004780 -0.043205 0.358915 -0.043205 0.004780 -0.000176 21 H 0.000840 0.004589 -0.043157 0.356863 -0.038953 0.000017 22 H 0.006348 0.000311 0.004750 -0.044375 0.350899 -0.000174 19 20 21 22 1 C -0.000179 0.000004 -0.000179 -0.009590 2 C 0.000001 0.000000 -0.000002 0.005477 3 C 0.000000 0.000000 0.000000 -0.000039 4 C 0.000000 0.000000 0.000000 -0.000006 5 C 0.000000 0.000000 0.000000 -0.000010 6 C -0.000002 0.000000 0.000001 0.000021 7 H 0.000000 0.000000 0.000006 0.002652 8 H 0.000000 0.000000 0.000000 0.000006 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000000 0.000001 12 C 0.003453 0.000611 0.003453 -0.042450 13 C -0.038953 0.004780 0.000840 0.006348 14 C 0.356863 -0.043205 0.004589 0.000311 15 C -0.043157 0.358915 -0.043157 0.004750 16 C 0.004589 -0.043205 0.356863 -0.044375 17 C 0.000840 0.004780 -0.038953 0.350899 18 H -0.005634 -0.000176 0.000017 -0.000174 19 H 0.597869 -0.005522 -0.000190 0.000017 20 H -0.005522 0.599541 -0.005522 -0.000176 21 H -0.000190 -0.005522 0.597869 -0.005634 22 H 0.000017 -0.000176 -0.005634 0.599895 Mulliken atomic charges: 1 1 C 0.087881 2 C -0.173622 3 C -0.133481 4 C -0.127002 5 C -0.133481 6 C -0.173622 7 H 0.132076 8 H 0.129998 9 H 0.129177 10 H 0.129998 11 H 0.132076 12 C 0.087881 13 C -0.173622 14 C -0.133481 15 C -0.127002 16 C -0.133481 17 C -0.173622 18 H 0.132076 19 H 0.129998 20 H 0.129177 21 H 0.129998 22 H 0.132076 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087881 2 C -0.041545 3 C -0.003483 4 C 0.002175 5 C -0.003483 6 C -0.041545 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.087881 13 C -0.041545 14 C -0.003483 15 C 0.002175 16 C -0.003483 17 C -0.041545 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.104605 2 C -0.078533 3 C 0.007523 4 C -0.051457 5 C 0.007523 6 C -0.078533 7 H 0.031379 8 H 0.007171 9 H 0.011773 10 H 0.007171 11 H 0.031379 12 C 0.104605 13 C -0.078533 14 C 0.007523 15 C -0.051457 16 C 0.007523 17 C -0.078533 18 H 0.031379 19 H 0.007171 20 H 0.011773 21 H 0.007171 22 H 0.031379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104605 2 C -0.047154 3 C 0.014693 4 C -0.039684 5 C 0.014693 6 C -0.047154 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.104605 13 C -0.047154 14 C 0.014693 15 C -0.039684 16 C 0.014693 17 C -0.047154 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2312.2853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0203 YY= -62.8051 ZZ= -73.3803 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7149 YY= 2.9302 ZZ= -7.6451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 9.9824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2291.9479 YYYY= -497.8382 ZZZZ= -138.0970 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -473.1144 XXZZ= -479.3507 YYZZ= -109.2010 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.986977577865D+02 E-N=-2.269657911077D+03 KE= 4.587253375116D+02 Symmetry A KE= 1.487645415424D+02 Symmetry B1 KE= 8.215540141670D+01 Symmetry B2 KE= 8.169916423199D+01 Symmetry B3 KE= 1.461062303205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19740 15.87795 2 (B3)--O -10.19711 15.88398 3 (B3)--O -10.18910 15.87342 4 (A)--O -10.18910 15.87323 5 (B1)--O -10.18893 15.87784 6 (B2)--O -10.18893 15.87776 7 (B3)--O -10.18813 15.88454 8 (A)--O -10.18813 15.88449 9 (B1)--O -10.18762 15.88197 10 (B2)--O -10.18762 15.88212 11 (A)--O -10.18760 15.88509 12 (B3)--O -10.18760 15.88496 13 (A)--O -0.86337 1.47709 14 (B3)--O -0.84127 1.49624 15 (A)--O -0.77250 1.57456 16 (B2)--O -0.74601 1.57259 17 (B1)--O -0.73854 1.61736 18 (B3)--O -0.71621 1.65931 19 (A)--O -0.62017 1.52499 20 (B2)--O -0.61455 1.39802 21 (B1)--O -0.58759 1.50712 22 (B3)--O -0.57372 1.44712 23 (A)--O -0.52783 0.96459 24 (B3)--O -0.49572 1.10431 25 (A)--O -0.46904 1.35315 26 (B2)--O -0.45725 1.39706 27 (B3)--O -0.43923 1.30533 28 (B1)--O -0.43045 1.44948 29 (B2)--O -0.42161 1.20824 30 (A)--O -0.41673 1.30748 31 (B1)--O -0.41411 1.22230 32 (B1)--O -0.37154 0.98878 33 (B3)--O -0.36318 1.39480 34 (B2)--O -0.35402 1.03421 35 (B2)--O -0.34799 1.28177 36 (A)--O -0.33358 1.53605 37 (B1)--O -0.33214 1.41759 38 (B1)--O -0.27144 1.11526 39 (B3)--O -0.24874 1.11910 40 (A)--O -0.24825 1.12358 41 (B2)--O -0.22220 1.19779 42 (B1)--V -0.02477 1.36424 43 (B3)--V -0.00127 1.32403 44 (A)--V 0.00251 1.35765 45 (B2)--V 0.03192 1.46506 46 (A)--V 0.09718 0.95541 47 (B3)--V 0.09909 0.96892 48 (B2)--V 0.12968 0.98145 49 (B1)--V 0.14281 1.35973 50 (A)--V 0.15108 1.04635 51 (B1)--V 0.15971 1.24688 52 (B3)--V 0.16824 1.11017 53 (B2)--V 0.17462 1.34258 54 (B2)--V 0.18254 1.59373 55 (A)--V 0.18300 1.17483 56 (B3)--V 0.19712 1.15887 57 (B1)--V 0.21679 1.27719 58 (B3)--V 0.25830 2.02664 59 (A)--V 0.27891 1.50752 60 (B2)--V 0.29591 1.52081 61 (B2)--V 0.30900 1.76897 62 (A)--V 0.31528 1.56503 63 (B1)--V 0.31533 1.53537 64 (B3)--V 0.34483 1.72046 65 (B1)--V 0.37272 1.64153 66 (B3)--V 0.38133 2.06449 67 (B2)--V 0.44442 1.46082 68 (B1)--V 0.49635 1.86627 69 (B2)--V 0.52875 1.93687 70 (B3)--V 0.53819 2.35596 71 (B1)--V 0.54253 2.09221 72 (B2)--V 0.54259 2.00093 73 (A)--V 0.54425 2.21350 74 (A)--V 0.55113 2.44823 75 (A)--V 0.56402 1.87343 76 (B3)--V 0.57609 1.86095 77 (B1)--V 0.58266 2.25967 78 (B3)--V 0.59626 2.31645 79 (A)--V 0.59787 2.15499 80 (A)--V 0.60578 2.00132 81 (B3)--V 0.61101 2.12974 82 (B2)--V 0.61328 2.30947 83 (B1)--V 0.61364 2.04692 84 (A)--V 0.61685 2.03501 85 (B3)--V 0.61968 2.07034 86 (B1)--V 0.63382 2.30070 87 (B2)--V 0.63571 2.14095 88 (B2)--V 0.65004 2.17859 89 (B3)--V 0.67163 2.31225 90 (B1)--V 0.67709 2.25510 91 (A)--V 0.68536 2.26494 92 (B2)--V 0.72502 2.23721 93 (B2)--V 0.76895 2.21795 94 (B1)--V 0.78638 2.32428 95 (A)--V 0.81985 2.77675 96 (B3)--V 0.82619 2.78934 97 (B2)--V 0.83468 2.75900 98 (B3)--V 0.84069 2.81294 99 (A)--V 0.84167 2.74825 100 (B1)--V 0.84696 2.68851 101 (B2)--V 0.86143 2.54071 102 (B1)--V 0.86855 2.31261 103 (B3)--V 0.90378 2.56951 104 (A)--V 0.92410 2.62490 105 (B1)--V 0.92493 2.62403 106 (B3)--V 0.94012 2.52368 107 (B2)--V 0.95490 2.62063 108 (B3)--V 0.97812 2.33827 109 (B1)--V 0.98049 2.19153 110 (A)--V 0.98679 2.51248 111 (B1)--V 1.00093 2.73297 112 (B2)--V 1.03071 2.59528 113 (A)--V 1.07951 2.08974 114 (B3)--V 1.09920 2.14311 115 (B1)--V 1.11744 2.24885 116 (B2)--V 1.11937 2.20273 117 (A)--V 1.15478 2.37881 118 (B3)--V 1.16920 2.38073 119 (B1)--V 1.18486 2.36178 120 (A)--V 1.21099 2.37688 121 (B2)--V 1.22277 2.50602 122 (B3)--V 1.25680 2.62459 123 (A)--V 1.28897 2.41905 124 (B3)--V 1.32915 2.50291 125 (B3)--V 1.41336 2.52675 126 (B1)--V 1.42034 2.52058 127 (B2)--V 1.42464 2.55807 128 (B1)--V 1.45198 2.59094 129 (B2)--V 1.45999 2.57174 130 (A)--V 1.47431 2.68822 131 (A)--V 1.49377 2.68718 132 (B1)--V 1.49788 2.67122 133 (B2)--V 1.49877 2.66767 134 (B3)--V 1.50067 2.68750 135 (B3)--V 1.51772 2.69267 136 (A)--V 1.52227 2.70709 137 (B1)--V 1.64390 2.76440 138 (A)--V 1.72065 2.96234 139 (A)--V 1.77983 3.14265 140 (B2)--V 1.78450 3.00189 141 (B2)--V 1.82488 3.15246 142 (B1)--V 1.83396 3.29536 143 (B3)--V 1.83819 3.16955 144 (B3)--V 1.89484 3.08378 145 (A)--V 1.89775 3.15054 146 (A)--V 1.91751 3.36142 147 (B3)--V 1.93334 3.39780 148 (B2)--V 1.97261 3.48231 149 (B1)--V 1.98766 3.50641 150 (B2)--V 2.02376 3.54711 151 (A)--V 2.05695 3.61919 152 (B3)--V 2.05941 3.62684 153 (B1)--V 2.07508 3.35254 154 (A)--V 2.12391 3.45088 155 (B3)--V 2.12596 3.41262 156 (B1)--V 2.13873 3.58930 157 (B3)--V 2.15769 3.45171 158 (A)--V 2.15833 3.40155 159 (B2)--V 2.17252 3.52809 160 (B1)--V 2.21133 3.65257 161 (B2)--V 2.22767 3.45333 162 (B1)--V 2.29265 3.51597 163 (B3)--V 2.29407 3.56575 164 (A)--V 2.31113 3.58188 165 (B2)--V 2.31368 3.56221 166 (B1)--V 2.31474 3.57167 167 (B3)--V 2.34988 3.59860 168 (B2)--V 2.41875 3.80627 169 (A)--V 2.51068 3.95741 170 (B1)--V 2.57785 4.03988 171 (B3)--V 2.58103 4.19787 172 (B2)--V 2.58890 3.96094 173 (A)--V 2.62378 4.19567 174 (B3)--V 2.64989 3.95165 175 (B2)--V 2.66322 4.42955 176 (A)--V 2.68327 4.16334 177 (A)--V 2.72706 4.44753 178 (B1)--V 2.73442 4.51792 179 (B3)--V 2.74017 4.35772 180 (A)--V 2.75730 4.27436 181 (B3)--V 2.76574 4.52390 182 (B2)--V 2.78285 4.59508 183 (B1)--V 2.83677 4.64400 184 (B3)--V 2.97804 4.63733 185 (B2)--V 2.98287 4.89260 186 (B1)--V 3.19131 5.05554 187 (A)--V 3.36638 5.21269 188 (B3)--V 3.46173 5.28600 189 (A)--V 4.08912 10.19169 190 (B3)--V 4.09344 10.22112 191 (B1)--V 4.11760 10.20524 192 (A)--V 4.11897 10.25166 193 (B2)--V 4.12152 10.18320 194 (B3)--V 4.15682 10.16665 195 (A)--V 4.30596 10.15712 196 (B1)--V 4.32917 10.13323 197 (B2)--V 4.34108 10.13502 198 (B3)--V 4.41846 10.10370 199 (A)--V 4.63918 10.36925 200 (B3)--V 4.76187 10.43123 Total kinetic energy from orbitals= 4.587253375116D+02 Exact polarizability: 190.157 0.000 119.951 0.000 0.000 50.700 Approx polarizability: 279.597 0.000 216.011 0.000 0.000 81.184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003813 -0.000006569 -0.000000011 2 6 -0.000000792 0.000003776 -0.000005685 3 6 -0.000001228 0.000004941 0.000003667 4 6 0.000000128 0.000000221 0.000000000 5 6 0.000004905 0.000001393 -0.000003656 6 6 0.000003664 0.000001172 0.000005693 7 1 -0.000001177 -0.000001881 0.000002172 8 1 -0.000001098 -0.000002448 -0.000001028 9 1 0.000000040 0.000000068 0.000000000 10 1 -0.000001582 -0.000002170 0.000001021 11 1 -0.000001047 -0.000001949 -0.000002178 12 6 0.000003813 0.000006569 0.000000011 13 6 0.000003917 -0.000005580 -0.000000857 14 6 -0.000002885 -0.000002567 0.000004945 15 6 -0.000000128 -0.000000221 0.000000000 16 6 -0.000000791 -0.000003767 -0.000004955 17 6 -0.000006789 0.000000632 0.000000849 18 1 -0.000000446 0.000002818 0.000001226 19 1 0.000001961 0.000001950 -0.000000779 20 1 -0.000000040 -0.000000068 0.000000000 21 1 0.000000719 0.000002668 0.000000786 22 1 0.000002670 0.000001013 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002843 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) -0.000007( 23) 0.000000( 45) 2 C -0.000001( 2) 0.000004( 24) -0.000006( 46) 3 C -0.000001( 3) 0.000005( 25) 0.000004( 47) 4 C 0.000000( 4) 0.000000( 26) 0.000000( 48) 5 C 0.000005( 5) 0.000001( 27) -0.000004( 49) 6 C 0.000004( 6) 0.000001( 28) 0.000006( 50) 7 H -0.000001( 7) -0.000002( 29) 0.000002( 51) 8 H -0.000001( 8) -0.000002( 30) -0.000001( 52) 9 H 0.000000( 9) 0.000000( 31) 0.000000( 53) 10 H -0.000002( 10) -0.000002( 32) 0.000001( 54) 11 H -0.000001( 11) -0.000002( 33) -0.000002( 55) 12 C 0.000004( 12) 0.000007( 34) 0.000000( 56) 13 C 0.000004( 13) -0.000006( 35) -0.000001( 57) 14 C -0.000003( 14) -0.000003( 36) 0.000005( 58) 15 C 0.000000( 15) 0.000000( 37) 0.000000( 59) 16 C -0.000001( 16) -0.000004( 38) -0.000005( 60) 17 C -0.000007( 17) 0.000001( 39) 0.000001( 61) 18 H 0.000000( 18) 0.000003( 40) 0.000001( 62) 19 H 0.000002( 19) 0.000002( 41) -0.000001( 63) 20 H 0.000000( 20) 0.000000( 42) 0.000000( 64) 21 H 0.000001( 21) 0.000003( 43) 0.000001( 65) 22 H 0.000003( 22) 0.000001( 44) -0.000001( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000006789 RMS 0.000002843 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6977577865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 598.6977577865 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) = -463.306417738 A.U. after 10 cycles Convg = 0.4114D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 200 NOA= 41 NOB= 41 NVA= 159 NVB= 159 **** Warning!!: The largest alpha MO coefficient is 0.10412520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 120.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20041 -10.19509 -10.19474 -10.19431 -10.19414 Alpha occ. eigenvalues -- -10.19149 -10.19147 -10.18397 -10.18396 -10.18308 Alpha occ. eigenvalues -- -10.18296 -10.18185 -0.86423 -0.84056 -0.77273 Alpha occ. eigenvalues -- -0.74843 -0.73617 -0.71599 -0.62050 -0.61538 Alpha occ. eigenvalues -- -0.58681 -0.57356 -0.52834 -0.49546 -0.46943 Alpha occ. eigenvalues -- -0.45797 -0.43903 -0.42988 -0.42404 -0.41648 Alpha occ. eigenvalues -- -0.41168 -0.37252 -0.36363 -0.35385 -0.34850 Alpha occ. eigenvalues -- -0.33280 -0.33087 -0.27175 -0.25350 -0.24352 Alpha occ. eigenvalues -- -0.22183 Alpha virt. eigenvalues -- -0.02513 -0.00464 0.00586 0.03220 0.09048 Alpha virt. eigenvalues -- 0.10523 0.12846 0.14259 0.14957 0.15879 Alpha virt. eigenvalues -- 0.16722 0.17600 0.18228 0.18300 0.20074 Alpha virt. eigenvalues -- 0.21729 0.25747 0.27936 0.29426 0.30823 Alpha virt. eigenvalues -- 0.31510 0.31743 0.34516 0.37284 0.38155 Alpha virt. eigenvalues -- 0.44432 0.49615 0.52828 0.53576 0.53880 Alpha virt. eigenvalues -- 0.54640 0.54651 0.55045 0.56383 0.57654 Alpha virt. eigenvalues -- 0.58262 0.59244 0.60068 0.60322 0.60900 Alpha virt. eigenvalues -- 0.61196 0.61513 0.61748 0.62437 0.63245 Alpha virt. eigenvalues -- 0.63739 0.65034 0.67100 0.67710 0.68618 Alpha virt. eigenvalues -- 0.72522 0.76886 0.78669 0.81824 0.82747 Alpha virt. eigenvalues -- 0.83253 0.83278 0.84722 0.84972 0.86206 Alpha virt. eigenvalues -- 0.86980 0.90144 0.92393 0.92644 0.93992 Alpha virt. eigenvalues -- 0.95505 0.97796 0.98125 0.98727 1.00052 Alpha virt. eigenvalues -- 1.03118 1.07841 1.10004 1.11427 1.12234 Alpha virt. eigenvalues -- 1.15428 1.16947 1.18498 1.21137 1.22287 Alpha virt. eigenvalues -- 1.25647 1.28921 1.32926 1.41313 1.41946 Alpha virt. eigenvalues -- 1.42396 1.45280 1.46048 1.47416 1.49241 Alpha virt. eigenvalues -- 1.49341 1.50230 1.50342 1.51501 1.52513 Alpha virt. eigenvalues -- 1.64390 1.72061 1.77957 1.78432 1.82364 Alpha virt. eigenvalues -- 1.83531 1.83837 1.89093 1.90161 1.91583 Alpha virt. eigenvalues -- 1.93512 1.97118 1.98901 2.02373 2.05331 Alpha virt. eigenvalues -- 2.06302 2.07501 2.12272 2.12602 2.13823 Alpha virt. eigenvalues -- 2.15686 2.16021 2.17286 2.21146 2.22752 Alpha virt. eigenvalues -- 2.29274 2.29313 2.30971 2.31208 2.31884 Alpha virt. eigenvalues -- 2.34985 2.41880 2.51047 2.57614 2.58108 Alpha virt. eigenvalues -- 2.59052 2.62341 2.64991 2.66319 2.68360 Alpha virt. eigenvalues -- 2.72650 2.73401 2.73954 2.75774 2.76658 Alpha virt. eigenvalues -- 2.78323 2.83675 2.97807 2.98291 3.19136 Alpha virt. eigenvalues -- 3.36615 3.46195 4.08541 4.09690 4.11423 Alpha virt. eigenvalues -- 4.11877 4.12485 4.15717 4.30582 4.32743 Alpha virt. eigenvalues -- 4.34281 4.41857 4.63907 4.76200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770038 0.522959 -0.014506 -0.033413 -0.014506 0.522959 2 C 0.522959 5.001183 0.515308 -0.037152 -0.043936 -0.058344 3 C -0.014506 0.515308 4.870954 0.548893 -0.026831 -0.043936 4 C -0.033413 -0.037152 0.548893 4.848066 0.548893 -0.037152 5 C -0.014506 -0.043936 -0.026831 0.548893 4.870954 0.515308 6 C 0.522959 -0.058344 -0.043936 -0.037152 0.515308 5.001183 7 H -0.044127 0.350786 -0.043751 0.004781 0.000299 0.006312 8 H 0.003437 -0.039174 0.358050 -0.041493 0.004526 0.000841 9 H 0.000626 0.004667 -0.041782 0.360623 -0.041782 0.004667 10 H 0.003437 0.000841 0.004526 -0.041493 0.358050 -0.039174 11 H -0.044127 0.006312 0.000299 0.004781 -0.043751 0.350786 12 C 0.340551 -0.047884 0.006003 0.000621 0.006003 -0.047884 13 C -0.047166 0.005529 -0.000175 0.000004 0.000348 -0.012774 14 C 0.005971 -0.000181 0.000002 0.000000 -0.000002 0.000371 15 C 0.000696 0.000002 0.000000 0.000000 0.000000 0.000002 16 C 0.005971 0.000371 -0.000002 0.000000 0.000002 -0.000181 17 C -0.047166 -0.012774 0.000348 0.000004 -0.000175 0.005529 18 H -0.009406 0.000022 -0.000010 -0.000006 -0.000040 0.005563 19 H -0.000181 0.000001 0.000000 0.000000 0.000000 -0.000002 20 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000181 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H -0.009406 0.005563 -0.000040 -0.000006 -0.000010 0.000022 7 8 9 10 11 12 1 C -0.044127 0.003437 0.000626 0.003437 -0.044127 0.340551 2 C 0.350786 -0.039174 0.004667 0.000841 0.006312 -0.047884 3 C -0.043751 0.358050 -0.041782 0.004526 0.000299 0.006003 4 C 0.004781 -0.041493 0.360623 -0.041493 0.004781 0.000621 5 C 0.000299 0.004526 -0.041782 0.358050 -0.043751 0.006003 6 C 0.006312 0.000841 0.004667 -0.039174 0.350786 -0.047884 7 H 0.604579 -0.005611 -0.000174 0.000017 -0.000176 -0.009774 8 H -0.005611 0.587810 -0.005312 -0.000185 0.000017 -0.000177 9 H -0.000174 -0.005312 0.581667 -0.005312 -0.000174 0.000004 10 H 0.000017 -0.000185 -0.005312 0.587810 -0.005611 -0.000177 11 H -0.000176 0.000017 -0.000174 -0.005611 0.604579 -0.009774 12 C -0.009774 -0.000177 0.000004 -0.000177 -0.009774 4.764922 13 C 0.000020 0.000001 0.000000 -0.000002 0.005398 0.522714 14 C -0.000009 0.000000 0.000000 0.000000 -0.000038 -0.014424 15 C -0.000007 0.000000 0.000000 0.000000 -0.000007 -0.033127 16 C -0.000038 0.000000 0.000000 0.000000 -0.000009 -0.014424 17 C 0.005398 -0.000002 0.000000 0.000001 0.000020 0.522714 18 H 0.000001 0.000000 0.000000 0.000005 0.002655 -0.040810 19 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.003470 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000594 21 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.003470 22 H 0.002655 0.000005 0.000000 0.000000 0.000001 -0.040810 13 14 15 16 17 18 1 C -0.047166 0.005971 0.000696 0.005971 -0.047166 -0.009406 2 C 0.005529 -0.000181 0.000002 0.000371 -0.012774 0.000022 3 C -0.000175 0.000002 0.000000 -0.000002 0.000348 -0.000010 4 C 0.000004 0.000000 0.000000 0.000000 0.000004 -0.000006 5 C 0.000348 -0.000002 0.000000 0.000002 -0.000175 -0.000040 6 C -0.012774 0.000371 0.000002 -0.000181 0.005529 0.005563 7 H 0.000020 -0.000009 -0.000007 -0.000038 0.005398 0.000001 8 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000001 0.000005 11 H 0.005398 -0.000038 -0.000007 -0.000009 0.000020 0.002655 12 C 0.522714 -0.014424 -0.033127 -0.014424 0.522714 -0.040810 13 C 5.003270 0.512615 -0.037338 -0.043727 -0.059988 0.350977 14 C 0.512615 4.879112 0.549190 -0.026219 -0.043727 -0.044969 15 C -0.037338 0.549190 4.860052 0.549190 -0.037338 0.004719 16 C -0.043727 -0.026219 0.549190 4.879112 0.512615 0.000323 17 C -0.059988 -0.043727 -0.037338 0.512615 5.003270 0.006383 18 H 0.350977 -0.044969 0.004719 0.000323 0.006383 0.595243 19 H -0.038705 0.355564 -0.044871 0.004654 0.000837 -0.005658 20 H 0.004897 -0.044680 0.356882 -0.044680 0.004897 -0.000179 21 H 0.000837 0.004654 -0.044871 0.355564 -0.038705 0.000018 22 H 0.006383 0.000323 0.004719 -0.044969 0.350977 -0.000172 19 20 21 22 1 C -0.000181 0.000004 -0.000181 -0.009406 2 C 0.000001 0.000000 -0.000002 0.005563 3 C 0.000000 0.000000 0.000000 -0.000040 4 C 0.000000 0.000000 0.000000 -0.000006 5 C 0.000000 0.000000 0.000000 -0.000010 6 C -0.000002 0.000000 0.000001 0.000022 7 H 0.000000 0.000000 0.000006 0.002655 8 H 0.000000 0.000000 0.000000 0.000005 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000000 0.000001 12 C 0.003470 0.000594 0.003470 -0.040810 13 C -0.038705 0.004897 0.000837 0.006383 14 C 0.355564 -0.044680 0.004654 0.000323 15 C -0.044871 0.356882 -0.044871 0.004719 16 C 0.004654 -0.044680 0.355564 -0.044969 17 C 0.000837 0.004897 -0.038705 0.350977 18 H -0.005658 -0.000179 0.000018 -0.000172 19 H 0.608122 -0.005743 -0.000194 0.000018 20 H -0.005743 0.618070 -0.005743 -0.000179 21 H -0.000194 -0.005743 0.608122 -0.005658 22 H 0.000018 -0.000179 -0.005658 0.595243 Mulliken atomic charges: 1 1 C 0.087536 2 C -0.174098 3 C -0.133347 4 C -0.125952 5 C -0.133347 6 C -0.174098 7 H 0.128813 8 H 0.137267 9 H 0.142282 10 H 0.137267 11 H 0.128813 12 C 0.088199 13 C -0.173119 14 C -0.133552 15 C -0.127894 16 C -0.133552 17 C -0.173119 18 H 0.135341 19 H 0.122681 20 H 0.115859 21 H 0.122681 22 H 0.135341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087536 2 C -0.045285 3 C 0.003919 4 C 0.016329 5 C 0.003919 6 C -0.045285 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.088199 13 C -0.037778 14 C -0.010871 15 C -0.012035 16 C -0.010871 17 C -0.037778 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066588 2 C -0.068297 3 C 0.000342 4 C -0.041006 5 C 0.000342 6 C -0.068297 7 H 0.028748 8 H 0.013516 9 H 0.023307 10 H 0.013516 11 H 0.028748 12 C 0.142460 13 C -0.088651 14 C 0.014859 15 C -0.062155 16 C 0.014859 17 C -0.088651 18 H 0.034004 19 H 0.000817 20 H 0.000128 21 H 0.000817 22 H 0.034004 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066588 2 C -0.039548 3 C 0.013858 4 C -0.017699 5 C 0.013858 6 C -0.039548 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.142460 13 C -0.054647 14 C 0.015676 15 C -0.062027 16 C 0.015676 17 C -0.054647 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2312.2929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9137 Y= 0.0000 Z= 0.0000 Tot= 0.9137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0284 YY= -62.8066 ZZ= -73.3810 XY= 0.0000 XZ= 0.0000 YZ= -0.0751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7102 YY= 2.9321 ZZ= -7.6423 XY= 0.0000 XZ= 0.0000 YZ= -0.0751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8777 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.7676 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.7373 YZZ= 0.0000 YYZ= 0.0000 XYZ= 9.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2292.2727 YYYY= -497.8514 ZZZZ= -138.0994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4274 ZZZX= 0.0000 ZZZY= -0.1556 XXYY= -473.1368 XXZZ= -479.3609 YYZZ= -109.2034 XXYZ= -1.5906 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.986977577865D+02 E-N=-2.269657405875D+03 KE= 4.587253970012D+02 Exact polarizability: 190.342 0.000 119.949 0.000 0.056 50.700 Approx polarizability: 279.932 0.000 216.007 0.000 0.059 81.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533064 0.000000000 0.000000000 2 6 0.000262440 0.000046655 -0.000119697 3 6 -0.000004604 -0.000224829 0.000123792 4 6 -0.000089065 0.000000000 0.000000000 5 6 -0.000004604 0.000224829 -0.000123792 6 6 0.000262440 -0.000046655 0.000119697 7 1 -0.000058267 -0.000143649 0.000072434 8 1 0.000012778 0.000171229 -0.000054207 9 1 0.000236638 0.000000000 0.000000000 10 1 0.000012778 -0.000171229 0.000054207 11 1 -0.000058267 0.000143649 -0.000072434 12 6 -0.000753565 0.000000000 0.000000000 13 6 0.000326240 0.000099521 0.000124899 14 6 -0.000038454 -0.000204184 -0.000128210 15 6 -0.000055330 0.000000000 0.000000000 16 6 -0.000038454 0.000204184 0.000128210 17 6 0.000326241 -0.000099521 -0.000124899 18 1 -0.000069274 -0.000138748 -0.000073930 19 1 0.000021869 0.000181387 0.000062663 20 1 0.000288927 0.000000000 0.000000000 21 1 0.000021869 -0.000181387 -0.000062663 22 1 -0.000069274 0.000138748 0.000073930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753565 RMS 0.000171675 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6977577865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 598.6977577865 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) = -463.306292324 A.U. after 10 cycles Convg = 0.1299D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 200 NOA= 41 NOB= 41 NVA= 159 NVB= 159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 120.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19741 -10.19712 -10.19021 -10.19021 -10.18876 Alpha occ. eigenvalues -- -10.18876 -10.18837 -10.18837 -10.18760 -10.18760 Alpha occ. eigenvalues -- -10.18650 -10.18650 -0.86339 -0.84129 -0.77252 Alpha occ. eigenvalues -- -0.74602 -0.73855 -0.71623 -0.62018 -0.61457 Alpha occ. eigenvalues -- -0.58761 -0.57373 -0.52787 -0.49575 -0.46906 Alpha occ. eigenvalues -- -0.45725 -0.43927 -0.43046 -0.42160 -0.41675 Alpha occ. eigenvalues -- -0.41410 -0.37157 -0.36316 -0.35404 -0.34798 Alpha occ. eigenvalues -- -0.33357 -0.33212 -0.27146 -0.24873 -0.24825 Alpha occ. eigenvalues -- -0.22222 Alpha virt. eigenvalues -- -0.02477 -0.00129 0.00249 0.03192 0.09668 Alpha virt. eigenvalues -- 0.09877 0.12996 0.14287 0.15071 0.15961 Alpha virt. eigenvalues -- 0.16836 0.17409 0.18161 0.18496 0.19655 Alpha virt. eigenvalues -- 0.21748 0.25828 0.27880 0.29595 0.30898 Alpha virt. eigenvalues -- 0.31532 0.31534 0.34484 0.37268 0.38139 Alpha virt. eigenvalues -- 0.44441 0.49633 0.52872 0.53813 0.54254 Alpha virt. eigenvalues -- 0.54255 0.54424 0.55111 0.56401 0.57606 Alpha virt. eigenvalues -- 0.58264 0.59615 0.59772 0.60572 0.61101 Alpha virt. eigenvalues -- 0.61336 0.61359 0.61693 0.61979 0.63388 Alpha virt. eigenvalues -- 0.63573 0.65008 0.67159 0.67713 0.68533 Alpha virt. eigenvalues -- 0.72508 0.76894 0.78636 0.81925 0.82602 Alpha virt. eigenvalues -- 0.83527 0.84019 0.84152 0.84741 0.86146 Alpha virt. eigenvalues -- 0.86864 0.90390 0.92421 0.92475 0.94030 Alpha virt. eigenvalues -- 0.95487 0.97791 0.98062 0.98673 1.00101 Alpha virt. eigenvalues -- 1.03077 1.07951 1.09920 1.11740 1.11934 Alpha virt. eigenvalues -- 1.15478 1.16923 1.18485 1.21091 1.22286 Alpha virt. eigenvalues -- 1.25679 1.28896 1.32914 1.41336 1.42033 Alpha virt. eigenvalues -- 1.42462 1.45196 1.45998 1.47431 1.49376 Alpha virt. eigenvalues -- 1.49786 1.49877 1.50067 1.51773 1.52227 Alpha virt. eigenvalues -- 1.64390 1.72064 1.77982 1.78449 1.82487 Alpha virt. eigenvalues -- 1.83394 1.83818 1.89483 1.89774 1.91749 Alpha virt. eigenvalues -- 1.93332 1.97261 1.98767 2.02374 2.05694 Alpha virt. eigenvalues -- 2.05941 2.07507 2.12390 2.12595 2.13873 Alpha virt. eigenvalues -- 2.15767 2.15831 2.17252 2.21132 2.22766 Alpha virt. eigenvalues -- 2.29264 2.29407 2.31112 2.31368 2.31473 Alpha virt. eigenvalues -- 2.34988 2.41874 2.51067 2.57782 2.58104 Alpha virt. eigenvalues -- 2.58888 2.62377 2.64989 2.66321 2.68326 Alpha virt. eigenvalues -- 2.72705 2.73441 2.74016 2.75729 2.76573 Alpha virt. eigenvalues -- 2.78284 2.83676 2.97803 2.98286 3.19130 Alpha virt. eigenvalues -- 3.36637 3.46173 4.08907 4.09339 4.11763 Alpha virt. eigenvalues -- 4.11895 4.12154 4.15681 4.30595 4.32916 Alpha virt. eigenvalues -- 4.34107 4.41846 4.63917 4.76186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767298 0.522500 -0.014535 -0.033270 -0.014380 0.523331 2 C 0.522500 4.999500 0.514416 -0.037475 -0.043920 -0.059137 3 C -0.014535 0.514416 4.870719 0.549156 -0.026524 -0.043788 4 C -0.033270 -0.037475 0.549156 4.853881 0.548935 -0.036985 5 C -0.014380 -0.043920 -0.026524 0.548935 4.879285 0.513642 6 C 0.523331 -0.059137 -0.043788 -0.036985 0.513642 5.004760 7 H -0.042338 0.352431 -0.042788 0.004660 0.000346 0.006198 8 H 0.003355 -0.037522 0.358116 -0.042516 0.004503 0.000858 9 H 0.000611 0.004779 -0.042225 0.358916 -0.044185 0.004780 10 H 0.003555 0.000820 0.004677 -0.043803 0.355443 -0.040427 11 H -0.042546 0.006502 0.000274 0.004843 -0.046008 0.349217 12 C 0.340484 -0.047601 0.005961 0.000659 0.006017 -0.047443 13 C -0.047443 0.005530 -0.000179 0.000004 0.000358 -0.013067 14 C 0.006017 -0.000177 0.000002 0.000000 -0.000002 0.000358 15 C 0.000659 0.000002 0.000000 0.000000 0.000000 0.000004 16 C 0.005961 0.000361 -0.000002 0.000000 0.000002 -0.000179 17 C -0.047601 -0.012492 0.000361 0.000002 -0.000177 0.005530 18 H -0.009821 0.000017 -0.000010 -0.000006 -0.000048 0.005599 19 H -0.000182 0.000001 0.000000 0.000000 0.000000 -0.000002 20 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000176 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H -0.009367 0.005356 -0.000031 -0.000006 -0.000009 0.000025 7 8 9 10 11 12 1 C -0.042338 0.003355 0.000611 0.003555 -0.042546 0.340484 2 C 0.352431 -0.037522 0.004779 0.000820 0.006502 -0.047601 3 C -0.042788 0.358116 -0.042225 0.004677 0.000274 0.005961 4 C 0.004660 -0.042516 0.358916 -0.043803 0.004843 0.000659 5 C 0.000346 0.004503 -0.044185 0.355443 -0.046008 0.006017 6 C 0.006198 0.000858 0.004780 -0.040427 0.349217 -0.047443 7 H 0.588331 -0.005432 -0.000175 0.000018 -0.000174 -0.009367 8 H -0.005432 0.585193 -0.005420 -0.000190 0.000017 -0.000176 9 H -0.000175 -0.005420 0.599534 -0.005628 -0.000178 0.000004 10 H 0.000018 -0.000190 -0.005628 0.610866 -0.005843 -0.000182 11 H -0.000174 0.000017 -0.000178 -0.005843 0.611730 -0.009821 12 C -0.009367 -0.000176 0.000004 -0.000182 -0.009821 4.767298 13 C 0.000025 0.000001 0.000000 -0.000002 0.005599 0.523331 14 C -0.000009 0.000000 0.000000 0.000000 -0.000048 -0.014380 15 C -0.000006 0.000000 0.000000 0.000000 -0.000006 -0.033270 16 C -0.000031 0.000000 0.000000 0.000000 -0.000010 -0.014535 17 C 0.005356 -0.000002 0.000000 0.000001 0.000017 0.522500 18 H 0.000001 0.000000 0.000000 0.000006 0.002765 -0.042546 19 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.003555 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000611 21 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.003355 22 H 0.002544 0.000006 0.000000 0.000000 0.000001 -0.042338 13 14 15 16 17 18 1 C -0.047443 0.006017 0.000659 0.005961 -0.047601 -0.009821 2 C 0.005530 -0.000177 0.000002 0.000361 -0.012492 0.000017 3 C -0.000179 0.000002 0.000000 -0.000002 0.000361 -0.000010 4 C 0.000004 0.000000 0.000000 0.000000 0.000002 -0.000006 5 C 0.000358 -0.000002 0.000000 0.000002 -0.000177 -0.000048 6 C -0.013067 0.000358 0.000004 -0.000179 0.005530 0.005599 7 H 0.000025 -0.000009 -0.000006 -0.000031 0.005356 0.000001 8 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000001 0.000006 11 H 0.005599 -0.000048 -0.000006 -0.000010 0.000017 0.002765 12 C 0.523331 -0.014380 -0.033270 -0.014535 0.522500 -0.042546 13 C 5.004760 0.513642 -0.036985 -0.043788 -0.059137 0.349217 14 C 0.513642 4.879285 0.548935 -0.026524 -0.043920 -0.046008 15 C -0.036985 0.548935 4.853881 0.549156 -0.037475 0.004843 16 C -0.043788 -0.026524 0.549156 4.870719 0.514416 0.000274 17 C -0.059137 -0.043920 -0.037475 0.514416 4.999500 0.006502 18 H 0.349217 -0.046008 0.004843 0.000274 0.006502 0.611730 19 H -0.040427 0.355443 -0.043803 0.004677 0.000820 -0.005843 20 H 0.004780 -0.044185 0.358916 -0.042225 0.004779 -0.000178 21 H 0.000858 0.004503 -0.042516 0.358116 -0.037522 0.000017 22 H 0.006198 0.000346 0.004660 -0.042788 0.352431 -0.000174 19 20 21 22 1 C -0.000182 0.000004 -0.000176 -0.009367 2 C 0.000001 0.000000 -0.000002 0.005356 3 C 0.000000 0.000000 0.000000 -0.000031 4 C 0.000000 0.000000 0.000000 -0.000006 5 C 0.000000 0.000000 0.000000 -0.000009 6 C -0.000002 0.000000 0.000001 0.000025 7 H 0.000000 0.000000 0.000006 0.002544 8 H 0.000000 0.000000 0.000000 0.000006 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000000 0.000001 12 C 0.003555 0.000611 0.003355 -0.042338 13 C -0.040427 0.004780 0.000858 0.006198 14 C 0.355443 -0.044185 0.004503 0.000346 15 C -0.043803 0.358916 -0.042516 0.004660 16 C 0.004677 -0.042225 0.358116 -0.042788 17 C 0.000820 0.004779 -0.037522 0.352431 18 H -0.005843 -0.000178 0.000017 -0.000174 19 H 0.610866 -0.005628 -0.000190 0.000018 20 H -0.005628 0.599534 -0.005420 -0.000175 21 H -0.000190 -0.005420 0.585193 -0.005432 22 H 0.000018 -0.000175 -0.005432 0.588331 Mulliken atomic charges: 1 1 C 0.087885 2 C -0.173890 3 C -0.133600 4 C -0.126995 5 C -0.133277 6 C -0.173276 7 H 0.140404 8 H 0.139208 9 H 0.129186 10 H 0.120690 11 H 0.123666 12 C 0.087885 13 C -0.173276 14 C -0.133277 15 C -0.126995 16 C -0.133600 17 C -0.173890 18 H 0.123666 19 H 0.120690 20 H 0.129186 21 H 0.139208 22 H 0.140404 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087885 2 C -0.033486 3 C 0.005608 4 C 0.002190 5 C -0.012588 6 C -0.049610 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.087885 13 C -0.049610 14 C -0.012588 15 C 0.002190 16 C 0.005608 17 C -0.033486 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.104564 2 C -0.078187 3 C 0.009995 4 C -0.051465 5 C 0.005088 6 C -0.078797 7 H 0.036904 8 H 0.014879 9 H 0.011796 10 H -0.000585 11 H 0.025808 12 C 0.104564 13 C -0.078797 14 C 0.005088 15 C -0.051465 16 C 0.009995 17 C -0.078187 18 H 0.025808 19 H -0.000585 20 H 0.011796 21 H 0.014879 22 H 0.036904 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104564 2 C -0.041282 3 C 0.024874 4 C -0.039669 5 C 0.004503 6 C -0.052989 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.104564 13 C -0.052989 14 C 0.004503 15 C -0.039669 16 C 0.024874 17 C -0.041282 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2312.2891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5761 Z= 0.0000 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0209 YY= -62.8090 ZZ= -73.3810 XY= 0.0000 XZ= -0.3224 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7161 YY= 2.9280 ZZ= -7.6441 XY= 0.0000 XZ= -0.3224 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.0132 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.9899 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5419 YYZ= 0.0000 XYZ= 9.9797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2291.9672 YYYY= -497.8793 ZZZZ= -138.0995 XXXY= 0.0000 XXXZ= -3.4110 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.7546 ZZZY= 0.0000 XXYY= -473.1471 XXZZ= -479.3563 YYZZ= -109.2072 XXYZ= 0.0000 YYXZ= -1.6562 ZZXY= 0.0000 N-N= 5.986977577865D+02 E-N=-2.269657455732D+03 KE= 4.587253370202D+02 Exact polarizability: 190.159 0.000 119.954 0.056 0.000 50.700 Approx polarizability: 279.596 0.000 216.025 0.018 0.000 81.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008332 0.000074457 -0.000041389 2 6 0.000127029 -0.000024533 0.000090738 3 6 -0.000154075 -0.000175190 0.000133549 4 6 -0.000002703 0.000157469 0.000022745 5 6 0.000142717 -0.000177942 0.000149468 6 6 -0.000127365 -0.000030969 0.000087037 7 1 -0.000152148 0.000034059 -0.000081718 8 1 0.000128974 0.000095324 -0.000110438 9 1 -0.000000602 -0.000127810 -0.000028241 10 1 -0.000133046 0.000119508 -0.000117788 11 1 0.000162627 0.000055627 -0.000083498 12 6 -0.000008332 0.000074457 0.000041389 13 6 0.000127365 -0.000030969 -0.000087037 14 6 -0.000142717 -0.000177942 -0.000149468 15 6 0.000002703 0.000157469 -0.000022745 16 6 0.000154075 -0.000175190 -0.000133549 17 6 -0.000127029 -0.000024533 -0.000090738 18 1 -0.000162627 0.000055627 0.000083498 19 1 0.000133045 0.000119508 0.000117788 20 1 0.000000602 -0.000127810 0.000028241 21 1 -0.000128974 0.000095324 0.000110438 22 1 0.000152148 0.000034059 0.000081718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177942 RMS 0.000109741 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.6977577865 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 598.6977577865 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) = -463.306168676 A.U. after 8 cycles Convg = 0.8560D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 200 NOA= 41 NOB= 41 NVA= 159 NVB= 159 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 120.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19740 -10.19711 -10.18946 -10.18946 -10.18863 Alpha occ. eigenvalues -- -10.18863 -10.18812 -10.18812 -10.18803 -10.18803 Alpha occ. eigenvalues -- -10.18715 -10.18715 -0.86337 -0.84128 -0.77250 Alpha occ. eigenvalues -- -0.74601 -0.73854 -0.71621 -0.62017 -0.61456 Alpha occ. eigenvalues -- -0.58760 -0.57373 -0.52784 -0.49573 -0.46904 Alpha occ. eigenvalues -- -0.45725 -0.43924 -0.43045 -0.42161 -0.41673 Alpha occ. eigenvalues -- -0.41411 -0.37155 -0.36318 -0.35403 -0.34799 Alpha occ. eigenvalues -- -0.33358 -0.33213 -0.27144 -0.24874 -0.24825 Alpha occ. eigenvalues -- -0.22221 Alpha virt. eigenvalues -- -0.02477 -0.00128 0.00250 0.03192 0.09713 Alpha virt. eigenvalues -- 0.09902 0.12971 0.14281 0.15104 0.15970 Alpha virt. eigenvalues -- 0.16821 0.17456 0.18252 0.18302 0.19724 Alpha virt. eigenvalues -- 0.21685 0.25829 0.27890 0.29591 0.30900 Alpha virt. eigenvalues -- 0.31515 0.31546 0.34483 0.37273 0.38133 Alpha virt. eigenvalues -- 0.44442 0.49633 0.52872 0.53820 0.54239 Alpha virt. eigenvalues -- 0.54254 0.54432 0.55116 0.56403 0.57613 Alpha virt. eigenvalues -- 0.58260 0.59625 0.59784 0.60564 0.61055 Alpha virt. eigenvalues -- 0.61372 0.61381 0.61688 0.61964 0.63385 Alpha virt. eigenvalues -- 0.63574 0.65005 0.67165 0.67708 0.68538 Alpha virt. eigenvalues -- 0.72502 0.76894 0.78638 0.81980 0.82607 Alpha virt. eigenvalues -- 0.83477 0.84068 0.84163 0.84703 0.86145 Alpha virt. eigenvalues -- 0.86856 0.90380 0.92398 0.92506 0.94011 Alpha virt. eigenvalues -- 0.95492 0.97811 0.98048 0.98677 1.00096 Alpha virt. eigenvalues -- 1.03072 1.07952 1.09920 1.11744 1.11937 Alpha virt. eigenvalues -- 1.15478 1.16920 1.18486 1.21100 1.22278 Alpha virt. eigenvalues -- 1.25680 1.28897 1.32914 1.41336 1.42034 Alpha virt. eigenvalues -- 1.42464 1.45197 1.45999 1.47431 1.49377 Alpha virt. eigenvalues -- 1.49788 1.49873 1.50070 1.51772 1.52227 Alpha virt. eigenvalues -- 1.64390 1.72065 1.77983 1.78450 1.82487 Alpha virt. eigenvalues -- 1.83396 1.83819 1.89484 1.89775 1.91751 Alpha virt. eigenvalues -- 1.93333 1.97261 1.98766 2.02375 2.05694 Alpha virt. eigenvalues -- 2.05941 2.07508 2.12391 2.12595 2.13873 Alpha virt. eigenvalues -- 2.15768 2.15832 2.17252 2.21133 2.22767 Alpha virt. eigenvalues -- 2.29265 2.29407 2.31113 2.31368 2.31474 Alpha virt. eigenvalues -- 2.34988 2.41875 2.51068 2.57784 2.58103 Alpha virt. eigenvalues -- 2.58890 2.62378 2.64989 2.66321 2.68327 Alpha virt. eigenvalues -- 2.72706 2.73442 2.74017 2.75729 2.76574 Alpha virt. eigenvalues -- 2.78285 2.83677 2.97803 2.98287 3.19131 Alpha virt. eigenvalues -- 3.36637 3.46173 4.08911 4.09343 4.11760 Alpha virt. eigenvalues -- 4.11896 4.12152 4.15681 4.30596 4.32917 Alpha virt. eigenvalues -- 4.34107 4.41846 4.63917 4.76187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767300 0.522585 -0.014252 -0.033273 -0.014662 0.523296 2 C 0.522585 5.003940 0.513679 -0.037164 -0.043779 -0.059135 3 C -0.014252 0.513679 4.876217 0.549048 -0.026523 -0.043926 4 C -0.033273 -0.037164 0.549048 4.853843 0.549096 -0.037298 5 C -0.014662 -0.043779 -0.026523 0.549096 4.873636 0.514366 6 C 0.523296 -0.059135 -0.043926 -0.037298 0.514366 5.000197 7 H -0.042773 0.350263 -0.044987 0.004806 0.000292 0.006426 8 H 0.003492 -0.039523 0.356415 -0.043406 0.004628 0.000827 9 H 0.000611 0.004781 -0.043528 0.358916 -0.042884 0.004778 10 H 0.003415 0.000852 0.004550 -0.042912 0.357293 -0.038390 11 H -0.042131 0.006271 0.000329 0.004695 -0.043771 0.351505 12 C 0.340461 -0.047404 0.006023 0.000659 0.005956 -0.047651 13 C -0.047404 0.005532 -0.000179 0.000003 0.000349 -0.012777 14 C 0.006023 -0.000179 0.000002 0.000000 -0.000002 0.000369 15 C 0.000659 0.000003 0.000000 0.000000 0.000000 0.000003 16 C 0.005956 0.000349 -0.000002 0.000000 0.000002 -0.000176 17 C -0.047651 -0.012777 0.000369 0.000003 -0.000176 0.005528 18 H -0.009746 0.000017 -0.000010 -0.000006 -0.000046 0.005624 19 H -0.000179 0.000001 0.000000 0.000000 0.000000 -0.000002 20 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000179 -0.000002 0.000000 0.000000 0.000000 0.000001 22 H -0.009436 0.005332 -0.000033 -0.000006 -0.000010 0.000024 7 8 9 10 11 12 1 C -0.042773 0.003492 0.000611 0.003415 -0.042131 0.340461 2 C 0.350263 -0.039523 0.004781 0.000852 0.006271 -0.047404 3 C -0.044987 0.356415 -0.043528 0.004550 0.000329 0.006023 4 C 0.004806 -0.043406 0.358916 -0.042912 0.004695 0.000659 5 C 0.000292 0.004628 -0.042884 0.357293 -0.043771 0.005956 6 C 0.006426 0.000827 0.004778 -0.038390 0.351505 -0.047651 7 H 0.605513 -0.005726 -0.000177 0.000017 -0.000174 -0.009746 8 H -0.005726 0.602579 -0.005561 -0.000190 0.000017 -0.000179 9 H -0.000177 -0.005561 0.599539 -0.005484 -0.000176 0.000004 10 H 0.000017 -0.000190 -0.005484 0.593198 -0.005543 -0.000179 11 H -0.000174 0.000017 -0.000176 -0.005543 0.594334 -0.009436 12 C -0.009746 -0.000179 0.000004 -0.000179 -0.009436 4.767300 13 C 0.000017 0.000001 0.000000 -0.000002 0.005332 0.522585 14 C -0.000010 0.000000 0.000000 0.000000 -0.000033 -0.014252 15 C -0.000006 0.000000 0.000000 0.000000 -0.000006 -0.033273 16 C -0.000046 0.000000 0.000000 0.000000 -0.000010 -0.014662 17 C 0.005624 -0.000002 0.000000 0.000001 0.000024 0.523296 18 H 0.000000 0.000000 0.000000 0.000006 0.002652 -0.042773 19 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.003492 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000611 21 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.003415 22 H 0.002652 0.000006 0.000000 0.000000 0.000002 -0.042131 13 14 15 16 17 18 1 C -0.047404 0.006023 0.000659 0.005956 -0.047651 -0.009746 2 C 0.005532 -0.000179 0.000003 0.000349 -0.012777 0.000017 3 C -0.000179 0.000002 0.000000 -0.000002 0.000369 -0.000010 4 C 0.000003 0.000000 0.000000 0.000000 0.000003 -0.000006 5 C 0.000349 -0.000002 0.000000 0.000002 -0.000176 -0.000046 6 C -0.012777 0.000369 0.000003 -0.000176 0.005528 0.005624 7 H 0.000017 -0.000010 -0.000006 -0.000046 0.005624 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000001 0.000006 11 H 0.005332 -0.000033 -0.000006 -0.000010 0.000024 0.002652 12 C 0.522585 -0.014252 -0.033273 -0.014662 0.523296 -0.042773 13 C 5.003940 0.513679 -0.037164 -0.043779 -0.059135 0.350263 14 C 0.513679 4.876217 0.549048 -0.026523 -0.043926 -0.044987 15 C -0.037164 0.549048 4.853843 0.549096 -0.037298 0.004806 16 C -0.043779 -0.026523 0.549096 4.873636 0.514366 0.000292 17 C -0.059135 -0.043926 -0.037298 0.514366 5.000197 0.006426 18 H 0.350263 -0.044987 0.004806 0.000292 0.006426 0.605513 19 H -0.039523 0.356415 -0.043406 0.004628 0.000827 -0.005726 20 H 0.004781 -0.043528 0.358916 -0.042884 0.004778 -0.000177 21 H 0.000852 0.004550 -0.042912 0.357293 -0.038390 0.000017 22 H 0.006271 0.000329 0.004695 -0.043771 0.351505 -0.000174 19 20 21 22 1 C -0.000179 0.000004 -0.000179 -0.009436 2 C 0.000001 0.000000 -0.000002 0.005332 3 C 0.000000 0.000000 0.000000 -0.000033 4 C 0.000000 0.000000 0.000000 -0.000006 5 C 0.000000 0.000000 0.000000 -0.000010 6 C -0.000002 0.000000 0.000001 0.000024 7 H 0.000000 0.000000 0.000006 0.002652 8 H 0.000000 0.000000 0.000000 0.000006 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000000 0.000000 0.000002 12 C 0.003492 0.000611 0.003415 -0.042131 13 C -0.039523 0.004781 0.000852 0.006271 14 C 0.356415 -0.043528 0.004550 0.000329 15 C -0.043406 0.358916 -0.042912 0.004695 16 C 0.004628 -0.042884 0.357293 -0.043771 17 C 0.000827 0.004778 -0.038390 0.351505 18 H -0.005726 -0.000177 0.000017 -0.000174 19 H 0.602579 -0.005561 -0.000190 0.000017 20 H -0.005561 0.599539 -0.005484 -0.000176 21 H -0.000190 -0.005484 0.593198 -0.005543 22 H 0.000017 -0.000176 -0.005543 0.594334 Mulliken atomic charges: 1 1 C 0.087883 2 C -0.173643 3 C -0.133191 4 C -0.127004 5 C -0.133765 6 C -0.173589 7 H 0.128027 8 H 0.126621 9 H 0.129181 10 H 0.133367 11 H 0.136112 12 C 0.087883 13 C -0.173643 14 C -0.133191 15 C -0.127004 16 C -0.133765 17 C -0.173589 18 H 0.128027 19 H 0.126621 20 H 0.129181 21 H 0.133367 22 H 0.136112 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087883 2 C -0.045615 3 C -0.006570 4 C 0.002177 5 C -0.000398 6 C -0.037477 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.087883 13 C -0.045615 14 C -0.006570 15 C 0.002177 16 C -0.000398 17 C -0.037477 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.104563 2 C -0.078549 3 C 0.006555 4 C -0.051478 5 C 0.008471 6 C -0.078454 7 H 0.028879 8 H 0.004367 9 H 0.011790 10 H 0.009992 11 H 0.033862 12 C 0.104563 13 C -0.078549 14 C 0.006555 15 C -0.051478 16 C 0.008471 17 C -0.078454 18 H 0.028879 19 H 0.004367 20 H 0.011790 21 H 0.009992 22 H 0.033862 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.104563 2 C -0.049670 3 C 0.010923 4 C -0.039687 5 C 0.018463 6 C -0.044592 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.104563 13 C -0.049670 14 C 0.010923 15 C -0.039687 16 C 0.018463 17 C -0.044592 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2312.2859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2435 Tot= 0.2435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0202 YY= -62.8056 ZZ= -73.3807 XY= -0.3377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7153 YY= 2.9300 ZZ= -7.6452 XY= -0.3377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4367 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5928 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5307 XYZ= 9.9821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2291.9456 YYYY= -497.8438 ZZZZ= -138.0986 XXXY= -3.4846 XXXZ= 0.0000 YYYX= -1.8578 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -473.1176 XXZZ= -479.3534 YYZZ= -109.2023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6820 N-N= 5.986977577865D+02 E-N=-2.269657795158D+03 KE= 4.587253132532D+02 Exact polarizability: 190.159 0.056 119.949 0.000 0.000 50.700 Approx polarizability: 279.598 0.009 216.014 0.000 0.000 81.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007608 -0.000019439 -0.000023907 2 6 -0.000064277 0.000130909 0.000184966 3 6 0.000049630 0.000126403 0.000153105 4 6 -0.000000891 0.000021012 0.000206813 5 6 -0.000057894 0.000122177 0.000157574 6 6 0.000059581 0.000119289 0.000171711 7 1 0.000061589 -0.000104787 -0.000158295 8 1 -0.000045423 -0.000114110 -0.000162021 9 1 -0.000000779 -0.000033563 -0.000201724 10 1 0.000048957 -0.000111671 -0.000168789 11 1 -0.000054820 -0.000099745 -0.000159433 12 6 -0.000007608 0.000019439 -0.000023907 13 6 0.000064277 -0.000130909 0.000184966 14 6 -0.000049630 -0.000126403 0.000153105 15 6 0.000000891 -0.000021012 0.000206813 16 6 0.000057893 -0.000122177 0.000157574 17 6 -0.000059581 -0.000119289 0.000171711 18 1 -0.000061589 0.000104787 -0.000158295 19 1 0.000045423 0.000114110 -0.000162021 20 1 0.000000779 0.000033563 -0.000201724 21 1 -0.000048957 0.000111671 -0.000168789 22 1 0.000054820 0.000099745 -0.000159433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206813 RMS 0.000115033 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1064312318D-08 Isotropic polarizability= 120.29 Bohr**3. 1 2 3 1 0.190219D+03 2 0.000000D+00 0.119950D+03 3 0.000000D+00 0.000000D+00 0.506994D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.8751801207D-14 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 8.7960781931D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6402902851D-02 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.293821D+02 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -2.0163 -0.0015 -0.0012 -0.0012 1.4545 13.5787 Low frequencies --- 70.7355 95.8107 129.2602 Diagonal vibrational polarizability: 1.5028821 1.3087732 7.2456150 Diagonal vibrational hyperpolarizability: 0.0000802 0.0000220 0.0000033 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 B1 B2 Frequencies -- 70.7355 95.8097 129.2584 Red. masses -- 3.7028 4.3685 4.0415 Frc consts -- 0.0109 0.0236 0.0398 IR Inten -- 0.0000 0.5718 0.0614 Raman Activ -- 11.4409 2.0989 4.1830 Depolar (P) -- 0.6620 0.7500 0.7500 Depolar (U) -- 0.7966 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.21 0.00 -0.16 -0.03 2 6 0.01 0.05 0.16 0.04 -0.01 -0.12 -0.11 -0.09 -0.04 3 6 0.01 0.06 0.17 0.04 0.02 0.10 -0.11 0.08 0.01 4 6 0.01 0.00 0.00 0.00 0.04 0.23 0.00 0.17 0.06 5 6 0.01 -0.06 -0.17 -0.04 0.02 0.10 0.11 0.08 0.01 6 6 0.01 -0.05 -0.16 -0.04 -0.01 -0.12 0.11 -0.09 -0.04 7 1 0.02 0.10 0.27 0.08 -0.01 -0.19 -0.20 -0.16 -0.06 8 1 0.00 0.11 0.30 0.08 0.03 0.18 -0.21 0.14 0.03 9 1 0.01 0.00 0.00 0.00 0.06 0.42 0.00 0.29 0.12 10 1 0.00 -0.11 -0.30 -0.08 0.03 0.18 0.21 0.14 0.03 11 1 0.02 -0.10 -0.27 -0.08 -0.01 -0.19 0.20 -0.16 -0.06 12 6 0.00 0.00 0.00 0.00 0.01 -0.21 0.00 -0.16 0.03 13 6 -0.01 -0.05 0.16 -0.04 0.01 -0.12 -0.11 -0.09 0.04 14 6 -0.01 -0.06 0.17 -0.04 -0.02 0.10 -0.11 0.08 -0.01 15 6 -0.01 0.00 0.00 0.00 -0.04 0.23 0.00 0.17 -0.06 16 6 -0.01 0.06 -0.17 0.04 -0.02 0.10 0.11 0.08 -0.01 17 6 -0.01 0.05 -0.16 0.04 0.01 -0.12 0.11 -0.09 0.04 18 1 -0.02 -0.10 0.27 -0.08 0.01 -0.19 -0.20 -0.16 0.06 19 1 0.00 -0.11 0.30 -0.08 -0.03 0.18 -0.21 0.14 -0.03 20 1 -0.01 0.00 0.00 0.00 -0.06 0.42 0.00 0.29 -0.12 21 1 0.00 0.11 -0.30 0.08 -0.03 0.18 0.21 0.14 -0.03 22 1 -0.02 0.10 -0.27 0.08 0.01 -0.19 0.20 -0.16 0.06 4 5 6 B2 A B1 Frequencies -- 270.9310 315.0826 372.5563 Red. masses -- 4.1820 6.3317 3.9210 Frc consts -- 0.1809 0.3704 0.3206 IR Inten -- 0.0222 0.0000 0.0960 Raman Activ -- 5.8291 3.6632 0.1953 Depolar (P) -- 0.7500 0.2746 0.7500 Depolar (U) -- 0.8571 0.4309 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.13 0.06 0.00 0.00 0.00 0.11 -0.12 2 6 -0.04 0.00 0.20 0.19 -0.04 0.01 0.07 0.16 0.05 3 6 -0.05 0.02 0.03 0.21 -0.04 -0.01 0.08 0.04 0.05 4 6 0.00 -0.01 -0.17 0.27 0.00 0.00 0.00 -0.08 -0.11 5 6 0.05 0.02 0.03 0.21 0.04 0.01 -0.08 0.04 0.05 6 6 0.04 0.00 0.20 0.19 0.04 -0.01 -0.07 0.16 0.05 7 1 -0.08 0.00 0.27 0.25 0.01 0.02 0.15 0.24 0.13 8 1 -0.10 0.04 -0.01 0.17 -0.02 -0.03 0.16 0.01 0.12 9 1 0.00 -0.04 -0.41 0.27 0.00 0.00 0.00 -0.20 -0.23 10 1 0.10 0.04 -0.01 0.17 0.02 0.03 -0.16 0.01 0.12 11 1 0.08 0.00 0.27 0.25 -0.01 -0.02 -0.15 0.24 0.13 12 6 0.00 -0.05 -0.13 -0.06 0.00 0.00 0.00 -0.11 -0.12 13 6 -0.04 0.00 -0.20 -0.19 0.04 0.01 -0.07 -0.16 0.05 14 6 -0.05 0.02 -0.03 -0.21 0.04 -0.01 -0.08 -0.04 0.05 15 6 0.00 -0.01 0.17 -0.27 0.00 0.00 0.00 0.08 -0.11 16 6 0.05 0.02 -0.03 -0.21 -0.04 0.01 0.08 -0.04 0.05 17 6 0.04 0.00 -0.20 -0.19 -0.04 -0.01 0.07 -0.16 0.05 18 1 -0.08 0.00 -0.27 -0.25 -0.01 0.02 -0.15 -0.24 0.13 19 1 -0.10 0.04 0.01 -0.17 0.02 -0.03 -0.16 -0.01 0.12 20 1 0.00 -0.04 0.41 -0.27 0.00 0.00 0.00 0.20 -0.23 21 1 0.10 0.04 0.01 -0.17 -0.02 0.03 0.16 -0.01 0.12 22 1 0.08 0.00 -0.27 -0.25 0.01 -0.02 0.15 -0.24 0.13 7 8 9 B3 A B1 Frequencies -- 416.0286 422.9659 501.1610 Red. masses -- 3.0122 3.0621 3.6995 Frc consts -- 0.3072 0.3228 0.5474 IR Inten -- 0.3356 0.0000 4.4118 Raman Activ -- 0.1362 4.6104 0.0243 Depolar (P) -- 0.7500 0.5036 0.7500 Depolar (U) -- 0.8571 0.6698 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 0.15 0.18 2 6 0.00 -0.05 -0.14 -0.01 0.05 0.15 0.03 0.10 -0.04 3 6 0.00 0.05 0.14 -0.01 -0.05 -0.14 0.05 -0.02 -0.09 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.14 5 6 0.00 -0.05 -0.14 -0.01 0.05 0.14 -0.05 -0.02 -0.09 6 6 0.00 0.05 0.14 -0.01 -0.05 -0.15 -0.03 0.10 -0.04 7 1 0.00 -0.11 -0.30 0.00 0.11 0.30 0.09 0.07 -0.21 8 1 0.00 0.11 0.30 -0.01 -0.10 -0.29 0.11 -0.13 -0.27 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.24 10 1 0.00 -0.11 -0.30 -0.01 0.10 0.29 -0.11 -0.13 -0.27 11 1 0.00 0.11 0.30 0.00 -0.11 -0.30 -0.09 0.07 -0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.18 13 6 0.00 -0.05 0.14 0.01 -0.05 0.15 -0.03 -0.10 -0.04 14 6 0.00 0.05 -0.14 0.01 0.05 -0.14 -0.05 0.02 -0.09 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.14 16 6 0.00 -0.05 0.14 0.01 -0.05 0.14 0.05 0.02 -0.09 17 6 0.00 0.05 -0.14 0.01 0.05 -0.15 0.03 -0.10 -0.04 18 1 0.00 -0.11 0.30 0.00 -0.11 0.30 -0.09 -0.07 -0.21 19 1 0.00 0.11 -0.30 0.01 0.10 -0.29 -0.11 0.13 -0.27 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.24 21 1 0.00 -0.11 0.30 0.01 -0.10 0.29 0.11 0.13 -0.27 22 1 0.00 0.11 -0.30 0.00 0.11 -0.30 0.09 -0.07 -0.21 10 11 12 B2 B3 B1 Frequencies -- 559.9025 623.8889 628.5658 Red. masses -- 3.0484 6.9115 6.4660 Frc consts -- 0.5630 1.5850 1.5052 IR Inten -- 1.5902 7.9962 0.0038 Raman Activ -- 1.5631 0.4776 8.4759 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.20 0.27 0.00 0.00 0.00 0.09 -0.05 2 6 0.00 -0.01 0.05 0.02 0.17 -0.06 -0.17 0.13 -0.05 3 6 0.00 -0.03 -0.10 -0.01 0.16 -0.06 -0.18 -0.16 0.07 4 6 0.00 0.06 0.14 -0.27 0.00 0.00 0.00 -0.10 0.02 5 6 0.00 -0.03 -0.10 -0.01 -0.16 0.06 0.18 -0.16 0.07 6 6 0.00 -0.01 0.05 0.02 -0.17 0.06 0.17 0.13 -0.05 7 1 -0.02 -0.11 -0.16 -0.18 0.06 -0.01 -0.08 0.18 -0.06 8 1 -0.02 -0.11 -0.37 0.20 0.05 -0.01 -0.08 -0.21 0.10 9 1 0.00 0.06 0.15 -0.27 0.00 0.00 0.00 0.19 -0.08 10 1 0.02 -0.11 -0.37 0.20 -0.05 0.01 0.08 -0.21 0.10 11 1 0.02 -0.11 -0.16 -0.18 -0.06 0.01 0.08 0.18 -0.06 12 6 0.00 0.05 -0.20 0.27 0.00 0.00 0.00 -0.09 -0.05 13 6 0.00 -0.01 -0.05 0.02 0.17 0.06 0.17 -0.13 -0.05 14 6 0.00 -0.03 0.10 -0.01 0.16 0.06 0.18 0.16 0.07 15 6 0.00 0.06 -0.14 -0.27 0.00 0.00 0.00 0.10 0.02 16 6 0.00 -0.03 0.10 -0.01 -0.16 -0.06 -0.18 0.16 0.07 17 6 0.00 -0.01 -0.05 0.02 -0.17 -0.06 -0.17 -0.13 -0.05 18 1 -0.02 -0.11 0.16 -0.18 0.06 0.01 0.08 -0.18 -0.06 19 1 -0.02 -0.11 0.37 0.20 0.05 0.01 0.08 0.21 0.10 20 1 0.00 0.06 -0.15 -0.27 0.00 0.00 0.00 -0.19 -0.08 21 1 0.02 -0.11 0.37 0.20 -0.05 -0.01 -0.08 0.21 0.10 22 1 0.02 -0.11 0.16 -0.18 -0.06 -0.01 -0.08 -0.18 -0.06 13 14 15 B2 B2 B1 Frequencies -- 640.8576 714.6904 715.1017 Red. masses -- 6.2840 1.7450 2.1889 Frc consts -- 1.5206 0.5251 0.6595 IR Inten -- 0.0282 6.0669 30.3666 Raman Activ -- 1.1219 2.7326 0.2623 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.03 0.00 0.03 0.08 0.00 0.03 0.09 2 6 0.16 -0.15 0.03 -0.01 -0.01 -0.05 0.00 -0.02 -0.07 3 6 0.18 0.16 -0.04 0.00 0.03 0.09 0.01 0.04 0.11 4 6 0.00 0.08 -0.06 0.00 -0.02 -0.04 0.00 -0.03 -0.07 5 6 -0.18 0.16 -0.04 0.00 0.03 0.09 -0.01 0.04 0.11 6 6 -0.16 -0.15 0.03 0.01 -0.01 -0.05 0.00 -0.02 -0.07 7 1 0.06 -0.20 0.06 -0.01 -0.12 -0.34 0.01 -0.12 -0.35 8 1 0.08 0.24 -0.01 0.00 -0.06 -0.14 0.01 -0.03 -0.08 9 1 0.00 -0.20 0.05 0.00 -0.13 -0.38 0.00 -0.14 -0.38 10 1 -0.08 0.24 -0.01 0.00 -0.06 -0.14 -0.01 -0.03 -0.08 11 1 -0.06 -0.20 0.06 0.01 -0.12 -0.34 -0.01 -0.12 -0.35 12 6 0.00 -0.09 -0.03 0.00 0.03 -0.08 0.00 -0.03 0.09 13 6 0.16 -0.15 -0.03 -0.01 -0.01 0.05 0.00 0.02 -0.07 14 6 0.18 0.16 0.04 0.00 0.03 -0.09 -0.01 -0.04 0.11 15 6 0.00 0.08 0.06 0.00 -0.02 0.04 0.00 0.03 -0.07 16 6 -0.18 0.16 0.04 0.00 0.03 -0.09 0.01 -0.04 0.11 17 6 -0.16 -0.15 -0.03 0.01 -0.01 0.05 0.00 0.02 -0.07 18 1 0.06 -0.20 -0.06 -0.01 -0.12 0.34 -0.01 0.12 -0.35 19 1 0.08 0.24 0.01 0.00 -0.06 0.14 -0.01 0.03 -0.08 20 1 0.00 -0.20 -0.05 0.00 -0.13 0.38 0.00 0.14 -0.38 21 1 -0.08 0.24 0.01 0.00 -0.06 0.14 0.01 0.03 -0.08 22 1 -0.06 -0.20 -0.06 0.01 -0.12 0.34 0.01 0.12 -0.35 16 17 18 B1 A B2 Frequencies -- 755.7944 757.2483 796.8790 Red. masses -- 1.5789 5.6397 1.9793 Frc consts -- 0.5314 1.9054 0.7405 IR Inten -- 70.7317 0.0000 5.3396 Raman Activ -- 1.2635 10.2444 0.3027 Depolar (P) -- 0.7500 0.1579 0.7500 Depolar (U) -- 0.8571 0.2728 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.10 -0.12 0.00 0.00 0.00 -0.06 -0.16 2 6 0.00 0.01 0.07 -0.07 -0.16 0.06 0.01 0.02 0.05 3 6 -0.01 0.00 0.00 -0.09 -0.18 0.07 0.01 0.01 0.00 4 6 0.00 0.03 0.07 0.19 0.00 0.00 0.00 0.03 0.09 5 6 0.01 0.00 0.00 -0.09 0.18 -0.07 -0.01 0.01 0.00 6 6 0.00 0.01 0.07 -0.07 0.16 -0.06 -0.01 0.02 0.05 7 1 0.00 -0.06 -0.12 0.05 -0.11 0.02 0.01 0.01 0.01 8 1 -0.02 -0.13 -0.37 -0.33 -0.06 0.02 0.01 -0.12 -0.35 9 1 0.00 -0.10 -0.35 0.18 0.00 0.00 0.00 -0.16 -0.40 10 1 0.02 -0.13 -0.37 -0.33 0.06 -0.02 -0.01 -0.12 -0.35 11 1 0.00 -0.06 -0.12 0.05 0.11 -0.02 -0.01 0.01 0.01 12 6 0.00 0.04 -0.10 0.12 0.00 0.00 0.00 -0.06 0.16 13 6 0.00 -0.01 0.07 0.07 0.16 0.06 0.01 0.02 -0.05 14 6 0.01 0.00 0.00 0.09 0.18 0.07 0.01 0.01 0.00 15 6 0.00 -0.03 0.07 -0.19 0.00 0.00 0.00 0.03 -0.09 16 6 -0.01 0.00 0.00 0.09 -0.18 -0.07 -0.01 0.01 0.00 17 6 0.00 -0.01 0.07 0.07 -0.16 -0.06 -0.01 0.02 -0.05 18 1 0.00 0.06 -0.12 -0.05 0.11 0.02 0.01 0.01 -0.01 19 1 0.02 0.13 -0.37 0.33 0.06 0.02 0.01 -0.12 0.35 20 1 0.00 0.10 -0.35 -0.18 0.00 0.00 0.00 -0.16 0.40 21 1 -0.02 0.13 -0.37 0.33 -0.06 -0.02 -0.01 -0.12 0.35 22 1 0.00 0.06 -0.12 -0.05 -0.11 -0.02 -0.01 0.01 -0.01 19 20 21 B3 A B1 Frequencies -- 860.8969 862.2961 921.3428 Red. masses -- 1.2492 1.2430 1.3472 Frc consts -- 0.5455 0.5446 0.6738 IR Inten -- 0.5207 0.0000 2.8308 Raman Activ -- 5.9464 15.5318 0.1211 Depolar (P) -- 0.7500 0.3017 0.7500 Depolar (U) -- 0.8571 0.4636 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 -0.01 -0.03 2 6 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 0.02 0.06 3 6 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.07 5 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 6 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 0.02 0.06 7 1 -0.01 0.12 0.33 -0.01 -0.12 -0.33 0.01 -0.14 -0.36 8 1 0.00 0.12 0.32 0.00 -0.12 -0.33 -0.01 0.01 0.02 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.15 0.41 10 1 0.00 -0.12 -0.32 0.00 0.12 0.33 0.01 0.01 0.02 11 1 -0.01 -0.12 -0.33 -0.01 0.12 0.33 -0.01 -0.14 -0.36 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 13 6 0.00 -0.02 0.05 0.00 -0.02 0.05 0.00 -0.02 0.06 14 6 0.00 -0.02 0.05 0.00 -0.02 0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 16 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 0.00 17 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.02 0.06 18 1 -0.01 0.12 -0.33 0.01 0.12 -0.33 -0.01 0.14 -0.36 19 1 0.00 0.12 -0.32 0.00 0.12 -0.33 0.01 -0.01 0.02 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.41 21 1 0.00 -0.12 0.32 0.00 -0.12 0.33 -0.01 -0.01 0.02 22 1 -0.01 -0.12 0.33 0.01 -0.12 0.33 0.01 0.14 -0.36 22 23 24 B2 B3 A Frequencies -- 938.4574 968.6917 971.3836 Red. masses -- 1.4650 1.3455 1.3505 Frc consts -- 0.7602 0.7439 0.7508 IR Inten -- 0.9099 0.7559 0.0000 Raman Activ -- 3.7638 0.1013 5.5803 Depolar (P) -- 0.7500 0.7500 0.1488 Depolar (U) -- 0.8571 0.8571 0.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 -0.06 0.00 0.02 0.06 0.01 -0.03 -0.05 3 6 -0.01 0.00 0.00 0.00 -0.02 -0.06 0.00 0.02 0.06 4 6 0.00 0.03 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.02 0.06 0.00 -0.02 -0.06 6 6 0.00 -0.03 -0.06 0.00 -0.02 -0.06 0.01 0.03 0.05 7 1 0.01 0.13 0.35 0.01 -0.12 -0.32 0.02 0.12 0.33 8 1 -0.02 0.02 0.04 0.00 0.12 0.33 0.00 -0.12 -0.33 9 1 0.00 -0.12 -0.42 0.00 0.00 0.00 -0.02 0.00 0.00 10 1 0.02 0.02 0.04 0.00 -0.12 -0.33 0.00 0.12 0.33 11 1 -0.01 0.13 0.35 0.01 0.12 0.32 0.02 -0.12 -0.33 12 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.03 0.06 0.00 0.02 -0.06 -0.01 0.03 -0.05 14 6 -0.01 0.00 0.00 0.00 -0.02 0.06 0.00 -0.02 0.06 15 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.02 -0.06 0.00 0.02 -0.06 17 6 0.00 -0.03 0.06 0.00 -0.02 0.06 -0.01 -0.03 0.05 18 1 0.01 0.13 -0.35 0.01 -0.12 0.32 -0.02 -0.12 0.33 19 1 -0.02 0.02 -0.04 0.00 0.12 -0.33 0.00 0.12 -0.33 20 1 0.00 -0.12 0.42 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.02 0.02 -0.04 0.00 -0.12 0.33 0.00 -0.12 0.33 22 1 -0.01 0.13 -0.35 0.01 0.12 -0.32 -0.02 0.12 -0.33 25 26 27 B1 B2 B3 Frequencies -- 995.3722 995.6264 1014.7902 Red. masses -- 1.2399 1.2502 6.1756 Frc consts -- 0.7238 0.7302 3.7470 IR Inten -- 0.2358 0.0586 0.4666 Raman Activ -- 0.0797 1.1160 2.0993 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 6 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.13 0.24 -0.09 3 6 0.00 -0.02 -0.05 0.00 0.02 0.05 -0.01 -0.04 0.02 4 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.26 0.00 0.00 5 6 0.00 -0.02 -0.05 0.00 0.02 0.05 -0.01 0.04 -0.02 6 6 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.13 -0.24 0.09 7 1 0.00 -0.07 -0.20 0.02 0.09 0.22 -0.08 0.28 -0.09 8 1 0.00 0.12 0.34 -0.02 -0.12 -0.34 0.03 -0.06 0.01 9 1 0.00 -0.12 -0.36 0.00 0.13 0.33 0.27 0.00 0.00 10 1 0.00 0.12 0.34 0.02 -0.12 -0.34 0.03 0.06 -0.01 11 1 0.00 -0.07 -0.20 -0.02 0.09 0.22 -0.08 -0.28 0.09 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 -0.01 0.03 -0.13 0.24 0.09 14 6 0.00 0.02 -0.05 0.00 0.02 -0.05 -0.01 -0.04 -0.02 15 6 0.00 -0.02 0.05 0.00 -0.02 0.05 0.26 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.02 -0.05 -0.01 0.04 0.02 17 6 0.00 -0.01 0.02 0.00 -0.01 0.03 -0.13 -0.24 -0.09 18 1 0.00 0.07 -0.20 0.02 0.09 -0.22 -0.08 0.28 0.09 19 1 0.00 -0.12 0.34 -0.02 -0.12 0.34 0.03 -0.06 -0.01 20 1 0.00 0.12 -0.36 0.00 0.13 -0.33 0.27 0.00 0.00 21 1 0.00 -0.12 0.34 0.02 -0.12 0.34 0.03 0.06 0.01 22 1 0.00 0.07 -0.20 -0.02 0.09 -0.22 -0.08 -0.28 -0.09 28 29 30 A B3 A Frequencies -- 1019.5685 1027.3821 1062.3196 Red. masses -- 5.8134 7.1047 2.2402 Frc consts -- 3.5605 4.4184 1.4895 IR Inten -- 0.0000 4.9102 0.0000 Raman Activ -- 81.2193 3.9003 30.7804 Depolar (P) -- 0.1445 0.7500 0.0936 Depolar (U) -- 0.2526 0.8571 0.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.30 0.00 0.00 0.02 0.00 0.00 2 6 0.12 -0.23 0.10 0.03 -0.01 0.00 0.04 0.03 -0.01 3 6 0.02 0.05 -0.03 -0.14 -0.25 0.09 -0.02 -0.13 0.04 4 6 -0.24 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 5 6 0.02 -0.05 0.03 -0.14 0.25 -0.09 -0.02 0.13 -0.04 6 6 0.12 0.23 -0.10 0.03 0.01 0.00 0.04 -0.03 0.01 7 1 0.05 -0.31 0.01 0.07 0.00 0.02 0.24 0.12 -0.08 8 1 -0.03 0.08 0.02 -0.11 -0.29 0.09 0.23 -0.27 0.10 9 1 -0.25 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 10 1 -0.03 -0.08 -0.02 -0.11 0.29 -0.09 0.23 0.27 -0.10 11 1 0.05 0.31 -0.01 0.07 0.00 -0.02 0.24 -0.12 0.08 12 6 0.01 0.00 0.00 0.30 0.00 0.00 -0.02 0.00 0.00 13 6 -0.12 0.23 0.10 0.03 -0.01 0.00 -0.04 -0.03 -0.01 14 6 -0.02 -0.05 -0.03 -0.14 -0.25 -0.09 0.02 0.13 0.04 15 6 0.24 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 16 6 -0.02 0.05 0.03 -0.14 0.25 0.09 0.02 -0.13 -0.04 17 6 -0.12 -0.23 -0.10 0.03 0.01 0.00 -0.04 0.03 0.01 18 1 -0.05 0.31 0.01 0.07 0.00 -0.02 -0.24 -0.12 -0.08 19 1 0.03 -0.08 0.02 -0.11 -0.29 -0.09 -0.23 0.27 0.10 20 1 0.25 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 21 1 0.03 0.08 -0.02 -0.11 0.29 0.09 -0.23 -0.27 -0.10 22 1 -0.05 -0.31 -0.01 0.07 0.00 0.02 -0.24 0.12 0.08 31 32 33 B3 B2 B1 Frequencies -- 1074.6107 1111.9619 1116.0871 Red. masses -- 1.7533 1.7045 1.5126 Frc consts -- 1.1929 1.2417 1.1101 IR Inten -- 2.0804 5.8659 0.3700 Raman Activ -- 0.0010 0.0122 0.5728 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 0.00 0.05 -0.03 0.00 -0.04 0.00 2 6 -0.03 -0.04 0.02 0.08 -0.04 0.02 -0.07 0.02 -0.01 3 6 -0.03 0.05 -0.02 -0.04 -0.05 0.01 0.04 0.04 -0.01 4 6 0.10 0.00 0.00 0.00 0.07 -0.02 0.00 -0.06 0.02 5 6 -0.03 -0.05 0.02 0.04 -0.05 0.01 -0.04 0.04 -0.01 6 6 -0.03 0.04 -0.02 -0.08 -0.04 0.02 0.07 0.02 -0.01 7 1 -0.27 -0.18 0.06 0.29 0.05 -0.08 -0.33 -0.12 0.02 8 1 -0.28 0.19 -0.07 -0.20 0.04 0.00 0.18 -0.04 0.01 9 1 0.10 0.00 0.00 0.00 0.41 -0.15 0.00 -0.38 0.13 10 1 -0.28 -0.19 0.07 0.20 0.04 0.00 -0.18 -0.04 0.01 11 1 -0.27 0.18 -0.06 -0.29 0.05 -0.08 0.33 -0.12 0.02 12 6 0.11 0.00 0.00 0.00 0.05 0.03 0.00 0.04 0.00 13 6 -0.03 -0.04 -0.02 0.08 -0.04 -0.02 0.07 -0.02 -0.01 14 6 -0.03 0.05 0.02 -0.04 -0.05 -0.01 -0.04 -0.04 -0.01 15 6 0.10 0.00 0.00 0.00 0.07 0.02 0.00 0.06 0.02 16 6 -0.03 -0.05 -0.02 0.04 -0.05 -0.01 0.04 -0.04 -0.01 17 6 -0.03 0.04 0.02 -0.08 -0.04 -0.02 -0.07 -0.02 -0.01 18 1 -0.27 -0.18 -0.06 0.29 0.05 0.08 0.33 0.12 0.02 19 1 -0.28 0.19 0.07 -0.20 0.04 0.00 -0.18 0.04 0.01 20 1 0.10 0.00 0.00 0.00 0.41 0.15 0.00 0.38 0.13 21 1 -0.28 -0.19 -0.07 0.20 0.04 0.00 0.18 0.04 0.01 22 1 -0.27 0.18 0.06 -0.29 0.05 0.08 -0.33 0.12 0.02 34 35 36 B1 B2 B3 Frequencies -- 1192.9142 1193.8755 1213.7832 Red. masses -- 1.0977 1.0955 1.1315 Frc consts -- 0.9203 0.9200 0.9822 IR Inten -- 0.0012 0.0747 0.5785 Raman Activ -- 14.1889 2.0553 1.5226 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.01 3 6 0.03 -0.01 0.01 0.03 -0.01 0.00 0.03 -0.02 0.01 4 6 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.01 0.01 -0.03 -0.01 0.00 0.03 0.02 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.01 7 1 -0.10 -0.06 0.02 -0.11 -0.06 0.03 -0.31 -0.17 0.06 8 1 0.30 -0.16 0.05 0.31 -0.17 0.05 0.30 -0.16 0.06 9 1 0.00 0.45 -0.16 0.00 0.43 -0.15 0.01 0.00 0.00 10 1 -0.30 -0.16 0.05 -0.31 -0.17 0.05 0.30 0.16 -0.06 11 1 0.10 -0.06 0.02 0.11 -0.06 0.03 -0.31 0.17 -0.06 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.01 14 6 -0.03 0.01 0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 15 6 0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 16 6 0.03 0.01 0.01 -0.03 -0.01 0.00 0.03 0.02 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.01 18 1 0.10 0.06 0.02 -0.11 -0.06 -0.03 -0.31 -0.17 -0.06 19 1 -0.30 0.16 0.05 0.31 -0.17 -0.05 0.30 -0.16 -0.06 20 1 0.00 -0.45 -0.16 0.00 0.43 0.15 0.01 0.00 0.00 21 1 0.30 0.16 0.05 -0.31 -0.17 -0.05 0.30 0.16 0.06 22 1 -0.10 0.06 0.02 0.11 -0.06 -0.03 -0.31 0.17 0.06 37 38 39 A A B2 Frequencies -- 1222.6027 1312.7823 1315.5750 Red. masses -- 1.1440 3.3548 2.5836 Frc consts -- 1.0075 3.4064 2.6346 IR Inten -- 0.0000 0.0000 2.5490 Raman Activ -- 11.3078 247.8469 0.0092 Depolar (P) -- 0.1157 0.2478 0.7500 Depolar (U) -- 0.2074 0.3972 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.29 0.00 0.00 0.00 0.19 -0.08 2 6 0.04 0.02 -0.01 0.06 0.02 -0.01 -0.05 -0.06 0.02 3 6 -0.03 0.01 -0.01 -0.06 -0.06 0.02 0.06 -0.05 0.02 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.02 5 6 -0.03 -0.01 0.01 -0.06 0.06 -0.02 -0.06 -0.05 0.02 6 6 0.04 -0.02 0.01 0.06 -0.02 0.01 0.05 -0.06 0.02 7 1 0.31 0.16 -0.08 -0.29 -0.18 0.06 -0.33 -0.21 0.08 8 1 -0.30 0.16 -0.05 -0.27 0.05 -0.02 -0.20 0.09 -0.04 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 10 1 -0.30 -0.16 0.05 -0.27 -0.05 0.02 0.20 0.09 -0.04 11 1 0.31 -0.16 0.08 -0.29 0.18 -0.06 0.33 -0.21 0.08 12 6 0.01 0.00 0.00 -0.29 0.00 0.00 0.00 0.19 0.08 13 6 -0.04 -0.02 -0.01 -0.06 -0.02 -0.01 -0.05 -0.06 -0.02 14 6 0.03 -0.01 -0.01 0.06 0.06 0.02 0.06 -0.05 -0.02 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.02 16 6 0.03 0.01 0.01 0.06 -0.06 -0.02 -0.06 -0.05 -0.02 17 6 -0.04 0.02 0.01 -0.06 0.02 0.01 0.05 -0.06 -0.02 18 1 -0.31 -0.16 -0.08 0.29 0.18 0.06 -0.33 -0.21 -0.08 19 1 0.30 -0.16 -0.05 0.27 -0.05 -0.02 -0.20 0.09 0.04 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 21 1 0.30 0.16 0.05 0.27 0.05 0.02 0.20 0.09 0.04 22 1 -0.31 0.16 0.08 0.29 -0.18 -0.06 0.33 -0.21 -0.08 40 41 42 B1 B1 B2 Frequencies -- 1347.9962 1364.7394 1374.9969 Red. masses -- 6.8089 1.3547 1.9385 Frc consts -- 7.2897 1.4866 2.1594 IR Inten -- 0.0000 0.0722 0.8837 Raman Activ -- 2.6254 2.2203 0.9565 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.27 0.07 0.00 0.05 -0.01 0.00 0.01 0.00 2 6 0.15 0.10 -0.03 0.06 0.02 -0.01 -0.10 -0.04 0.02 3 6 -0.18 0.10 -0.04 0.00 -0.01 0.00 0.05 -0.02 0.01 4 6 0.00 -0.17 0.06 0.00 -0.06 0.02 0.00 0.11 -0.04 5 6 0.18 0.10 -0.04 0.00 -0.01 0.00 -0.05 -0.02 0.01 6 6 -0.15 0.10 -0.03 -0.06 0.02 -0.01 0.10 -0.04 0.02 7 1 0.07 0.05 -0.03 -0.33 -0.20 0.07 0.35 0.20 -0.08 8 1 0.28 -0.14 0.05 -0.22 0.10 -0.03 0.14 -0.07 0.02 9 1 0.00 0.12 -0.04 0.00 0.22 -0.08 0.00 -0.26 0.09 10 1 -0.28 -0.14 0.05 0.22 0.10 -0.03 -0.14 -0.07 0.02 11 1 -0.07 0.05 -0.03 0.33 -0.20 0.07 -0.35 0.20 -0.08 12 6 0.00 0.27 0.07 0.00 -0.05 -0.01 0.00 0.01 0.00 13 6 -0.15 -0.10 -0.03 -0.06 -0.02 -0.01 -0.10 -0.04 -0.02 14 6 0.18 -0.10 -0.04 0.00 0.01 0.00 0.05 -0.02 -0.01 15 6 0.00 0.17 0.06 0.00 0.06 0.02 0.00 0.11 0.04 16 6 -0.18 -0.10 -0.04 0.00 0.01 0.00 -0.05 -0.02 -0.01 17 6 0.15 -0.10 -0.03 0.06 -0.02 -0.01 0.10 -0.04 -0.02 18 1 -0.07 -0.05 -0.03 0.33 0.20 0.07 0.35 0.20 0.08 19 1 -0.28 0.14 0.05 0.22 -0.10 -0.03 0.14 -0.07 -0.02 20 1 0.00 -0.12 -0.04 0.00 -0.22 -0.08 0.00 -0.26 -0.09 21 1 0.28 0.14 0.05 -0.22 -0.10 -0.03 -0.14 -0.07 -0.02 22 1 0.07 -0.05 -0.03 -0.33 0.20 0.07 -0.35 0.20 0.08 43 44 45 B2 B1 B3 Frequencies -- 1477.4218 1506.6644 1534.6778 Red. masses -- 2.1241 2.3364 2.0489 Frc consts -- 2.7317 3.1248 2.8431 IR Inten -- 7.3172 1.1394 28.6299 Raman Activ -- 0.9392 5.5085 0.0101 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.04 0.00 -0.12 0.03 -0.07 0.00 0.00 2 6 0.06 -0.04 0.02 -0.07 0.04 -0.01 0.06 0.07 -0.02 3 6 -0.12 0.02 -0.01 0.10 0.01 0.00 0.07 -0.07 0.02 4 6 0.00 0.05 -0.02 0.00 -0.10 0.03 -0.07 0.00 0.00 5 6 0.12 0.02 -0.01 -0.10 0.01 0.00 0.07 0.07 -0.02 6 6 -0.06 -0.04 0.02 0.07 0.04 -0.01 0.06 -0.07 0.02 7 1 -0.04 -0.11 0.03 0.10 0.14 -0.06 -0.31 -0.12 0.04 8 1 0.27 -0.20 0.07 -0.20 0.19 -0.07 -0.31 0.12 -0.04 9 1 0.00 -0.40 0.14 0.00 0.43 -0.15 -0.08 0.00 0.00 10 1 -0.27 -0.20 0.07 0.20 0.19 -0.07 -0.31 -0.12 0.04 11 1 0.04 -0.11 0.03 -0.10 0.14 -0.06 -0.31 0.12 -0.04 12 6 0.00 0.08 0.04 0.00 0.12 0.03 -0.07 0.00 0.00 13 6 0.06 -0.04 -0.02 0.07 -0.04 -0.01 0.06 0.07 0.02 14 6 -0.12 0.02 0.01 -0.10 -0.01 0.00 0.07 -0.07 -0.02 15 6 0.00 0.05 0.02 0.00 0.10 0.03 -0.07 0.00 0.00 16 6 0.12 0.02 0.01 0.10 -0.01 0.00 0.07 0.07 0.02 17 6 -0.06 -0.04 -0.02 -0.07 -0.04 -0.01 0.06 -0.07 -0.02 18 1 -0.04 -0.11 -0.03 -0.10 -0.14 -0.06 -0.31 -0.12 -0.04 19 1 0.27 -0.20 -0.07 0.20 -0.19 -0.07 -0.31 0.12 0.04 20 1 0.00 -0.40 -0.14 0.00 -0.43 -0.15 -0.08 0.00 0.00 21 1 -0.27 -0.20 -0.07 -0.20 -0.19 -0.07 -0.31 -0.12 -0.04 22 1 0.04 -0.11 -0.03 0.10 -0.14 -0.06 -0.31 0.12 0.04 46 47 48 A B2 B1 Frequencies -- 1556.8415 1628.3926 1643.5554 Red. masses -- 2.4244 4.8238 5.8657 Frc consts -- 3.4622 7.5363 9.3354 IR Inten -- 0.0000 4.1697 0.1131 Raman Activ -- 48.5019 0.5785 5.4035 Depolar (P) -- 0.2990 0.7500 0.7500 Depolar (U) -- 0.4604 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 -0.14 0.05 0.00 -0.23 0.06 2 6 -0.04 -0.06 0.02 0.08 0.11 -0.04 0.06 0.13 -0.04 3 6 -0.09 0.07 -0.03 0.03 -0.13 0.05 0.06 -0.14 0.05 4 6 0.08 0.00 0.00 0.00 0.25 -0.09 0.00 0.25 -0.09 5 6 -0.09 -0.07 0.03 -0.03 -0.13 0.05 -0.06 -0.14 0.05 6 6 -0.04 0.06 -0.02 -0.08 0.11 -0.04 -0.06 0.13 -0.04 7 1 0.30 0.10 -0.05 -0.24 -0.06 0.04 -0.21 -0.01 0.00 8 1 0.30 -0.13 0.05 -0.15 -0.06 0.02 -0.19 -0.03 0.01 9 1 0.09 0.00 0.00 0.00 -0.37 0.13 0.00 -0.33 0.11 10 1 0.30 0.13 -0.05 0.15 -0.06 0.02 0.19 -0.03 0.01 11 1 0.30 -0.10 0.05 0.24 -0.06 0.04 0.21 -0.01 0.00 12 6 -0.14 0.00 0.00 0.00 -0.14 -0.05 0.00 0.23 0.06 13 6 0.04 0.06 0.02 0.08 0.11 0.04 -0.06 -0.13 -0.04 14 6 0.09 -0.07 -0.03 0.03 -0.13 -0.05 -0.06 0.14 0.05 15 6 -0.08 0.00 0.00 0.00 0.25 0.09 0.00 -0.25 -0.09 16 6 0.09 0.07 0.03 -0.03 -0.13 -0.05 0.06 0.14 0.05 17 6 0.04 -0.06 -0.02 -0.08 0.11 0.04 0.06 -0.13 -0.04 18 1 -0.30 -0.10 -0.05 -0.24 -0.06 -0.04 0.21 0.01 0.00 19 1 -0.30 0.13 0.05 -0.15 -0.06 -0.02 0.19 0.03 0.01 20 1 -0.09 0.00 0.00 0.00 -0.37 -0.13 0.00 0.33 0.11 21 1 -0.30 -0.13 -0.05 0.15 -0.06 -0.02 -0.19 0.03 0.01 22 1 -0.30 0.10 0.05 0.24 -0.06 -0.04 -0.21 0.01 0.00 49 50 51 A B3 B3 Frequencies -- 1661.7935 1663.9042 3179.7424 Red. masses -- 5.4750 5.5678 1.0845 Frc consts -- 8.9081 9.0821 6.4607 IR Inten -- 0.0000 11.8385 8.4333 Raman Activ -- 478.2837 1.7710 4.4206 Depolar (P) -- 0.4260 0.7500 0.7500 Depolar (U) -- 0.5975 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 2 6 0.20 0.05 -0.02 -0.21 -0.05 0.02 0.01 -0.02 0.01 3 6 -0.19 0.05 -0.02 0.20 -0.05 0.02 0.02 0.03 -0.01 4 6 0.10 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 5 6 -0.19 -0.05 0.02 0.20 0.05 -0.02 0.02 -0.03 0.01 6 6 0.20 -0.05 0.02 -0.21 0.05 -0.02 0.01 0.02 -0.01 7 1 -0.22 -0.18 0.08 0.20 0.17 -0.06 -0.11 0.18 -0.07 8 1 0.18 -0.15 0.06 -0.18 0.16 -0.06 -0.18 -0.30 0.11 9 1 0.11 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 10 1 0.18 0.15 -0.06 -0.18 -0.16 0.06 -0.18 0.30 -0.11 11 1 -0.22 0.18 -0.08 0.20 -0.17 0.06 -0.11 -0.18 0.07 12 6 0.18 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 13 6 -0.20 -0.05 -0.02 -0.21 -0.05 -0.02 0.01 -0.02 -0.01 14 6 0.19 -0.05 -0.02 0.20 -0.05 -0.02 0.02 0.03 0.01 15 6 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 16 6 0.19 0.05 0.02 0.20 0.05 0.02 0.02 -0.03 -0.01 17 6 -0.20 0.05 0.02 -0.21 0.05 0.02 0.01 0.02 0.01 18 1 0.22 0.18 0.08 0.20 0.17 0.06 -0.11 0.18 0.07 19 1 -0.18 0.15 0.06 -0.18 0.16 0.06 -0.18 -0.30 -0.11 20 1 -0.11 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 21 1 -0.18 -0.15 -0.06 -0.18 -0.16 -0.06 -0.18 0.30 0.11 22 1 0.22 -0.18 -0.08 0.20 -0.17 -0.06 -0.11 -0.18 -0.07 52 53 54 A B1 B2 Frequencies -- 3180.6499 3185.4888 3188.2821 Red. masses -- 1.0846 1.0872 1.0876 Frc consts -- 6.4648 6.4997 6.5140 IR Inten -- 0.0000 0.0345 9.0861 Raman Activ -- 52.2260 206.4751 31.1064 Depolar (P) -- 0.6201 0.7500 0.7500 Depolar (U) -- 0.7655 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 3 6 -0.02 -0.03 0.01 -0.01 -0.03 0.01 0.02 0.03 -0.01 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.01 0.01 -0.03 0.01 -0.02 0.03 -0.01 6 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 7 1 0.08 -0.14 0.05 0.17 -0.28 0.11 -0.13 0.22 -0.08 8 1 0.19 0.31 -0.11 0.18 0.30 -0.11 -0.21 -0.34 0.12 9 1 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.19 -0.31 0.11 -0.18 0.30 -0.11 0.21 -0.34 0.12 11 1 0.08 0.14 -0.05 -0.17 -0.28 0.11 0.13 0.22 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 14 6 0.02 0.03 0.01 0.01 0.03 0.01 0.02 0.03 0.01 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.03 -0.01 -0.01 0.03 0.01 -0.02 0.03 0.01 17 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 18 1 -0.08 0.14 0.05 -0.17 0.28 0.11 -0.13 0.22 0.08 19 1 -0.19 -0.31 -0.11 -0.18 -0.30 -0.11 -0.21 -0.34 -0.12 20 1 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.19 0.31 0.11 0.18 -0.30 -0.11 0.21 -0.34 -0.12 22 1 -0.08 -0.14 -0.05 0.17 0.28 0.11 0.13 0.22 0.08 55 56 57 B3 A B1 Frequencies -- 3195.5036 3199.4493 3201.4383 Red. masses -- 1.0907 1.0909 1.0945 Frc consts -- 6.5617 6.5792 6.6095 IR Inten -- 33.9969 0.0000 10.4315 Raman Activ -- 27.5557 141.4488 28.9390 Depolar (P) -- 0.7500 0.7097 0.7500 Depolar (U) -- 0.8571 0.8302 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 -0.02 0.03 -0.01 0.02 -0.03 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 4 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.01 6 6 -0.02 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.01 7 1 0.20 -0.32 0.12 0.19 -0.31 0.12 -0.18 0.29 -0.11 8 1 -0.02 -0.03 0.01 0.03 0.05 -0.02 0.17 0.28 -0.10 9 1 0.42 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.03 -0.01 0.03 -0.05 0.02 -0.17 0.28 -0.10 11 1 0.20 0.32 -0.12 0.19 0.31 -0.12 0.18 0.29 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 15 6 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 17 6 -0.02 -0.03 -0.01 0.02 0.03 0.01 0.02 0.03 0.01 18 1 0.20 -0.32 -0.12 -0.19 0.31 0.12 0.18 -0.29 -0.11 19 1 -0.02 -0.03 -0.01 -0.03 -0.05 -0.02 -0.17 -0.28 -0.10 20 1 0.42 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.03 0.01 -0.03 0.05 0.02 0.17 -0.28 -0.10 22 1 0.20 0.32 0.12 -0.19 -0.31 -0.12 -0.18 -0.29 -0.11 58 59 60 B2 B3 A Frequencies -- 3204.9231 3210.3169 3212.0102 Red. masses -- 1.0932 1.0980 1.0976 Frc consts -- 6.6156 6.6674 6.6720 IR Inten -- 57.2962 40.8198 0.0000 Raman Activ -- 0.4932 42.9692 588.6695 Depolar (P) -- 0.7500 0.7500 0.0715 Depolar (U) -- 0.8571 0.8571 0.1334 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 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 3 6 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 5 6 -0.01 0.02 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 6 6 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 7 1 0.21 -0.34 0.13 -0.10 0.17 -0.06 0.14 -0.22 0.08 8 1 -0.13 -0.22 0.08 0.16 0.27 -0.10 -0.16 -0.26 0.09 9 1 0.00 0.00 0.00 0.44 0.00 0.00 -0.38 0.00 0.00 10 1 0.13 -0.22 0.08 0.16 -0.27 0.10 -0.16 0.26 -0.09 11 1 -0.21 -0.34 0.13 -0.10 -0.17 0.06 0.14 0.22 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 14 6 0.01 0.02 0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 16 6 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 17 6 0.02 0.03 0.01 0.01 0.01 0.01 0.01 0.02 0.01 18 1 0.21 -0.34 -0.13 -0.10 0.17 0.06 -0.14 0.22 0.08 19 1 -0.13 -0.22 -0.08 0.16 0.27 0.10 0.16 0.26 0.09 20 1 0.00 0.00 0.00 0.44 0.00 0.00 0.38 0.00 0.00 21 1 0.13 -0.22 -0.08 0.16 -0.27 -0.10 0.16 -0.26 -0.09 22 1 -0.21 -0.34 -0.13 -0.10 -0.17 -0.06 -0.14 -0.22 -0.08 ------------------- - 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 154.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 631.149843309.100023802.37366 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13723 0.02617 0.02278 Rotational constants (GHZ): 2.85945 0.54539 0.47464 Zero-point vibrational energy 477899.5 (Joules/Mol) 114.22073 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.77 137.85 185.97 389.81 453.33 (Kelvin) 536.02 598.57 608.55 721.06 805.57 897.64 904.36 922.05 1028.28 1028.87 1087.42 1089.51 1146.53 1238.64 1240.65 1325.61 1350.23 1393.73 1397.60 1432.12 1432.48 1460.05 1466.93 1478.17 1528.44 1546.12 1599.86 1605.80 1716.34 1717.72 1746.36 1759.05 1888.80 1892.82 1939.46 1963.55 1978.31 2125.68 2167.75 2208.06 2239.94 2342.89 2364.71 2390.95 2393.98 4574.93 4576.24 4583.20 4587.22 4597.61 4603.29 4606.15 4611.16 4618.92 4621.36 Zero-point correction= 0.182022 (Hartree/Particle) Thermal correction to Energy= 0.190889 Thermal correction to Enthalpy= 0.191833 Thermal correction to Gibbs Free Energy= 0.148782 Sum of electronic and zero-point Energies= -463.124056 Sum of electronic and thermal Energies= -463.115189 Sum of electronic and thermal Enthalpies= -463.114245 Sum of electronic and thermal Free Energies= -463.157296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.784 36.278 90.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.007 Rotational 0.889 2.981 27.698 Vibrational 118.007 30.316 21.904 Vibration 1 0.598 1.968 4.133 Vibration 2 0.603 1.952 3.538 Vibration 3 0.612 1.924 2.957 Vibration 4 0.675 1.727 1.590 Vibration 5 0.702 1.645 1.336 Vibration 6 0.744 1.528 1.069 Vibration 7 0.779 1.435 0.906 Vibration 8 0.785 1.420 0.882 Vibration 9 0.857 1.247 0.655 Vibration 10 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.367484D-68 -68.434762 -157.576862 Total V=0 0.194769D+16 15.289521 35.205422 Vib (Bot) 0.193837D-81 -81.712564 -188.150132 Vib (Bot) 1 0.291540D+01 0.464698 1.070007 Vib (Bot) 2 0.214374D+01 0.331171 0.762550 Vib (Bot) 3 0.157749D+01 0.197965 0.455832 Vib (Bot) 4 0.712985D+00 -0.146920 -0.338295 Vib (Bot) 5 0.598357D+00 -0.223040 -0.513568 Vib (Bot) 6 0.487821D+00 -0.311740 -0.717807 Vib (Bot) 7 0.423338D+00 -0.373312 -0.859584 Vib (Bot) 8 0.414196D+00 -0.382794 -0.881417 Vib (Bot) 9 0.327607D+00 -0.484647 -1.115941 Vib (Bot) 10 0.277615D+00 -0.556557 -1.281521 Vib (V=0) 0.102735D+03 2.011718 4.632153 Vib (V=0) 1 0.345796D+01 0.538821 1.240680 Vib (V=0) 2 0.270127D+01 0.431568 0.993723 Vib (V=0) 3 0.215483D+01 0.333413 0.767711 Vib (V=0) 4 0.137083D+01 0.136984 0.315417 Vib (V=0) 5 0.127976D+01 0.107130 0.246675 Vib (V=0) 6 0.119855D+01 0.078655 0.181111 Vib (V=0) 7 0.115515D+01 0.062637 0.144226 Vib (V=0) 8 0.114928D+01 0.060424 0.139131 Vib (V=0) 9 0.109777D+01 0.040510 0.093279 Vib (V=0) 10 0.107190D+01 0.030154 0.069433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751739D+08 7.876067 18.135315 Rotational 0.252194D+06 5.401735 12.437954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003813 -0.000006569 -0.000000011 2 6 -0.000000792 0.000003776 -0.000005685 3 6 -0.000001228 0.000004941 0.000003667 4 6 0.000000128 0.000000221 0.000000000 5 6 0.000004905 0.000001393 -0.000003656 6 6 0.000003664 0.000001172 0.000005693 7 1 -0.000001177 -0.000001881 0.000002172 8 1 -0.000001098 -0.000002448 -0.000001028 9 1 0.000000040 0.000000068 0.000000000 10 1 -0.000001582 -0.000002170 0.000001021 11 1 -0.000001047 -0.000001949 -0.000002178 12 6 0.000003813 0.000006569 0.000000011 13 6 0.000003917 -0.000005580 -0.000000857 14 6 -0.000002885 -0.000002567 0.000004945 15 6 -0.000000128 -0.000000221 0.000000000 16 6 -0.000000791 -0.000003767 -0.000004955 17 6 -0.000006789 0.000000632 0.000000849 18 1 -0.000000446 0.000002818 0.000001226 19 1 0.000001961 0.000001950 -0.000000779 20 1 -0.000000040 -0.000000068 0.000000000 21 1 0.000000719 0.000002668 0.000000786 22 1 0.000002670 0.000001013 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002843 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) -0.000007( 23) 0.000000( 45) 2 C -0.000001( 2) 0.000004( 24) -0.000006( 46) 3 C -0.000001( 3) 0.000005( 25) 0.000004( 47) 4 C 0.000000( 4) 0.000000( 26) 0.000000( 48) 5 C 0.000005( 5) 0.000001( 27) -0.000004( 49) 6 C 0.000004( 6) 0.000001( 28) 0.000006( 50) 7 H -0.000001( 7) -0.000002( 29) 0.000002( 51) 8 H -0.000001( 8) -0.000002( 30) -0.000001( 52) 9 H 0.000000( 9) 0.000000( 31) 0.000000( 53) 10 H -0.000002( 10) -0.000002( 32) 0.000001( 54) 11 H -0.000001( 11) -0.000002( 33) -0.000002( 55) 12 C 0.000004( 12) 0.000007( 34) 0.000000( 56) 13 C 0.000004( 13) -0.000006( 35) -0.000001( 57) 14 C -0.000003( 14) -0.000003( 36) 0.000005( 58) 15 C 0.000000( 15) 0.000000( 37) 0.000000( 59) 16 C -0.000001( 16) -0.000004( 38) -0.000005( 60) 17 C -0.000007( 17) 0.000001( 39) 0.000001( 61) 18 H 0.000000( 18) 0.000003( 40) 0.000001( 62) 19 H 0.000002( 19) 0.000002( 41) -0.000001( 63) 20 H 0.000000( 20) 0.000000( 42) 0.000000( 64) 21 H 0.000001( 21) 0.000003( 43) 0.000001( 65) 22 H 0.000003( 22) 0.000001( 44) -0.000001( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000006789 RMS 0.000002843 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 --- 0.00069 0.00150 0.00251 0.01010 0.01509 Eigenvalues --- 0.01552 0.01696 0.02161 0.02864 0.02893 Eigenvalues --- 0.03117 0.03240 0.05249 0.05312 0.05320 Eigenvalues --- 0.05471 0.06090 0.06117 0.06653 0.07702 Eigenvalues --- 0.07715 0.07958 0.09291 0.09936 0.10145 Eigenvalues --- 0.10742 0.11788 0.14329 0.17638 0.18349 Eigenvalues --- 0.18584 0.18699 0.18799 0.20521 0.23035 Eigenvalues --- 0.24418 0.24795 0.27792 0.30071 0.38893 Eigenvalues --- 0.40494 0.44623 0.52219 0.66178 0.68219 Eigenvalues --- 0.68321 0.81509 0.81739 0.85216 0.94600 Eigenvalues --- 0.98621 1.01063 1.08604 1.08999 1.10008 Eigenvalues --- 1.13216 1.25707 1.27662 1.28093 1.29052 Angle between quadratic step and forces= 82.75 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.70475 0.00000 0.00000 0.00000 0.00000 0.70475 Y1 1.21414 -0.00001 0.00000 -0.00001 -0.00001 1.21413 Z1 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 X2 3.33180 0.00000 0.00000 -0.00003 -0.00003 3.33177 Y2 1.26806 0.00000 0.00000 0.00004 0.00004 1.26809 Z2 0.38634 -0.00001 0.00000 0.00014 0.00014 0.38648 X3 4.65500 0.00000 0.00000 -0.00003 -0.00003 4.65497 Y3 3.54611 0.00000 0.00000 0.00004 0.00004 3.54615 Z3 0.39123 0.00000 0.00000 0.00019 0.00019 0.39142 X4 3.38080 0.00000 0.00000 0.00002 0.00002 3.38081 Y4 5.82441 0.00000 0.00000 0.00003 0.00003 5.82444 Z4 0.00949 0.00000 0.00000 0.00000 0.00000 0.00949 X5 0.77104 0.00000 0.00000 0.00005 0.00005 0.77109 Y5 5.80182 0.00000 0.00000 -0.00001 -0.00001 5.80181 Z5 -0.37600 0.00000 0.00000 -0.00019 -0.00019 -0.37620 X6 -0.55082 0.00000 0.00000 0.00005 0.00005 -0.55078 Y6 3.52298 0.00000 0.00000 -0.00001 -0.00001 3.52298 Z6 -0.37853 0.00001 0.00000 -0.00014 -0.00014 -0.37868 X7 4.35002 0.00000 0.00000 -0.00005 -0.00005 4.34997 Y7 -0.49762 0.00000 0.00000 0.00004 0.00004 -0.49758 Z7 0.63406 0.00000 0.00000 0.00033 0.00033 0.63439 X8 6.68905 0.00000 0.00000 -0.00005 -0.00005 6.68900 Y8 3.53891 0.00000 0.00000 -0.00001 -0.00001 3.53890 Z8 0.67730 0.00000 0.00000 0.00031 0.00031 0.67762 X9 4.41168 0.00000 0.00000 0.00002 0.00002 4.41170 Y9 7.60041 0.00000 0.00000 0.00003 0.00003 7.60044 Z9 0.01238 0.00000 0.00000 0.00000 0.00000 0.01238 X10 -0.24364 0.00000 0.00000 0.00002 0.00002 -0.24362 Y10 7.56518 0.00000 0.00000 -0.00005 -0.00005 7.56514 Z10 -0.65922 0.00000 0.00000 -0.00031 -0.00031 -0.65953 X11 -2.58869 0.00000 0.00000 0.00006 0.00006 -2.58862 Y11 3.53203 0.00000 0.00000 -0.00002 -0.00002 3.53201 Z11 -0.62912 0.00000 0.00000 -0.00033 -0.00033 -0.62945 X12 -0.70475 0.00000 0.00000 0.00000 0.00000 -0.70475 Y12 -1.21414 0.00001 0.00000 0.00001 0.00001 -1.21413 Z12 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 X13 -2.70491 0.00000 0.00000 -0.00009 -0.00009 -2.70500 Y13 -1.62980 -0.00001 0.00000 0.00003 0.00003 -1.62976 Z13 -1.69862 0.00000 0.00000 0.00011 0.00011 -1.69851 X14 -4.02866 0.00000 0.00000 -0.00013 -0.00013 -4.02879 Y14 -3.90754 0.00000 0.00000 0.00005 0.00005 -3.90748 Z14 -1.70236 0.00000 0.00000 0.00014 0.00014 -1.70222 X15 -3.38080 0.00000 0.00000 -0.00002 -0.00002 -3.38081 Y15 -5.82441 0.00000 0.00000 -0.00003 -0.00003 -5.82444 Z15 -0.00949 0.00000 0.00000 0.00000 0.00000 -0.00949 X16 -1.39738 0.00000 0.00000 0.00011 0.00011 -1.39726 Y16 -5.44040 0.00000 0.00000 -0.00009 -0.00009 -5.44048 Z16 1.68714 0.00000 0.00000 -0.00014 -0.00014 1.68699 X17 -0.07607 -0.00001 0.00000 0.00008 0.00008 -0.07599 Y17 -3.16124 0.00000 0.00000 -0.00006 -0.00006 -3.16130 Z17 1.69082 0.00000 0.00000 -0.00011 -0.00011 1.69071 X18 -3.19171 0.00000 0.00000 -0.00022 -0.00022 -3.19193 Y18 -0.17077 0.00000 0.00000 0.00011 0.00011 -0.17066 Z18 -3.05878 0.00000 0.00000 0.00023 0.00023 -3.05855 X19 -5.55900 0.00000 0.00000 -0.00019 -0.00019 -5.55919 Y19 -4.19099 0.00000 0.00000 0.00015 0.00015 -4.19084 Z19 -3.04287 0.00000 0.00000 0.00020 0.00020 -3.04267 X20 -4.41168 0.00000 0.00000 -0.00002 -0.00002 -4.41170 Y20 -7.60041 0.00000 0.00000 -0.00003 -0.00003 -7.60044 Z20 -0.01238 0.00000 0.00000 0.00000 0.00000 -0.01238 X21 -0.88641 0.00000 0.00000 0.00023 0.00023 -0.88618 Y21 -6.91310 0.00000 0.00000 -0.00009 -0.00009 -6.91319 Z21 3.02478 0.00000 0.00000 -0.00020 -0.00020 3.02458 X22 1.43038 0.00000 0.00000 0.00020 0.00020 1.43058 Y22 -2.86364 0.00000 0.00000 -0.00013 -0.00013 -2.86377 Z22 3.05384 0.00000 0.00000 -0.00023 -0.00023 3.05361 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.533542D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 14:59:05 2010.