Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3976. 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 15-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; ------------------ Methylcyclopentane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60717 0.28287 -0.51262 C -0.61186 0.19407 1.02532 C 0.8677 0.37668 1.43624 C 1.70709 -0.0671 0.19753 C 0.67678 -0.48666 -0.87664 H -0.4639 1.33858 -0.79338 H -1.2792 0.92637 1.49452 H -0.96896 -0.80253 1.32254 H 1.07028 1.42715 1.67508 H 1.11499 -0.20029 2.33368 H 2.31808 0.76749 -0.16539 H 2.40062 -0.88055 0.43579 H 1.01993 -0.2879 -1.89864 H 0.47537 -1.56555 -0.80964 C -1.87704 -0.23445 -1.18787 H -2.0541 -1.2871 -0.93108 H -2.75909 0.33741 -0.87508 H -1.80705 -0.16551 -2.28021 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 -0.607167 0.282868 -0.512619 2 6 0 -0.611862 0.194071 1.025324 3 6 0 0.867700 0.376679 1.436244 4 6 0 1.707092 -0.067103 0.197525 5 6 0 0.676781 -0.486659 -0.876639 6 1 0 -0.463898 1.338578 -0.793380 7 1 0 -1.279201 0.926367 1.494516 8 1 0 -0.968961 -0.802527 1.322539 9 1 0 1.070282 1.427146 1.675085 10 1 0 1.114988 -0.200287 2.333683 11 1 0 2.318078 0.767488 -0.165395 12 1 0 2.400618 -0.880547 0.435789 13 1 0 1.019932 -0.287901 -1.898637 14 1 0 0.475373 -1.565549 -0.809640 15 6 0 -1.877039 -0.234451 -1.187866 16 1 0 -2.054101 -1.287095 -0.931085 17 1 0 -2.759093 0.337407 -0.875080 18 1 0 -1.807046 -0.165505 -2.280213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540512 0.000000 3 C 2.445833 1.546385 0.000000 4 C 2.445932 2.476088 1.560752 0.000000 5 C 1.540521 2.396134 2.476132 1.546414 0.000000 6 H 1.101760 2.153944 2.769409 2.769663 2.153967 7 H 2.212309 1.096239 2.216921 3.403985 3.383029 8 H 2.162588 1.099574 2.185584 2.994623 2.764891 9 H 2.984838 2.184553 1.096159 2.195789 3.213843 10 H 3.361650 2.202120 1.095189 2.220697 3.252722 11 H 2.985377 3.214213 2.195808 1.096155 2.184630 12 H 3.361515 3.252290 2.220668 1.095189 2.202097 13 H 2.212300 3.382986 3.403861 2.216943 1.096238 14 H 2.162582 2.765038 2.995023 2.185601 1.099571 15 C 1.528448 2.585056 3.846170 3.846207 2.585047 16 H 2.175665 2.846303 4.112094 4.112021 2.846292 17 H 2.182919 2.871007 4.300859 4.610956 3.533315 18 H 2.182919 3.533318 4.610888 4.300935 2.870985 6 7 8 9 10 6 H 0.000000 7 H 2.463555 0.000000 8 H 3.052300 1.764907 0.000000 9 H 2.907726 2.409036 3.042078 0.000000 10 H 3.826161 2.775913 2.393313 1.756214 0.000000 11 H 2.908591 3.964967 3.934910 2.319377 2.937585 12 H 3.826334 4.234018 3.485179 2.937873 2.391151 13 H 2.463489 4.274803 3.820538 3.964266 4.234294 14 H 3.052286 3.820642 2.685981 3.934971 3.486191 15 C 2.151048 2.983300 2.729368 4.432166 4.621115 16 H 3.072762 3.373933 2.547775 4.890909 4.677926 17 H 2.505381 2.855160 3.055086 4.728105 5.059029 18 H 2.505391 3.964768 3.753400 5.143922 5.461459 11 12 13 14 15 11 H 0.000000 12 H 1.756204 0.000000 13 H 2.408973 2.776161 0.000000 14 H 3.041985 2.393092 1.764892 0.000000 15 C 4.432644 4.620828 2.983370 2.729234 0.000000 16 H 4.891170 4.677409 3.374053 2.547651 1.097883 17 H 5.144539 5.461172 3.964809 3.753304 1.096757 18 H 4.728591 5.058892 2.855238 3.054856 1.096757 16 17 18 16 H 0.000000 17 H 1.771766 0.000000 18 H 1.771764 1.770230 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761522 -0.000038 -0.362669 2 6 0 -0.055047 -1.198045 0.158074 3 6 0 -1.532247 -0.780387 -0.028333 4 6 0 -1.532295 0.780364 -0.028067 5 6 0 -0.055022 1.198089 0.157861 6 1 0 0.704432 -0.000150 -1.462949 7 1 0 0.190902 -2.137457 -0.350605 8 1 0 0.167570 -1.342790 1.225104 9 1 0 -1.918354 -1.159535 -0.981608 10 1 0 -2.174595 -1.195761 0.755434 11 1 0 -1.918932 1.159842 -0.980992 12 1 0 -2.174274 1.195390 0.756187 13 1 0 0.190797 2.137347 -0.351164 14 1 0 0.167831 1.343190 1.224791 15 6 0 2.233099 0.000000 0.050387 16 1 0 2.331181 0.000098 1.143880 17 1 0 2.756690 -0.885149 -0.330716 18 1 0 2.756689 0.885080 -0.330874 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2113193 2.9066616 2.1909753 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.439068191402 -0.000071693752 -0.685345104531 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 1.439068191402 -0.000071693752 -0.685345104531 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 1.439068191402 -0.000071693752 -0.685345104531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.439068191402 -0.000071693752 -0.685345104531 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.104023258050 -2.263976514963 0.298716267656 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.104023258050 -2.263976514963 0.298716267656 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.104023258050 -2.263976514963 0.298716267656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.104023258050 -2.263976514963 0.298716267656 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.895526726135 -1.474718464642 -0.053541600214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.895526726135 -1.474718464642 -0.053541600214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.895526726135 -1.474718464642 -0.053541600214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.895526726135 -1.474718464642 -0.053541600214 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.895617141007 1.474675114673 -0.053039841733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.895617141007 1.474675114673 -0.053039841733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.895617141007 1.474675114673 -0.053039841733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.895617141007 1.474675114673 -0.053039841733 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.103976570652 2.264060409734 0.298313525232 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 -0.103976570652 2.264060409734 0.298313525232 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 -0.103976570652 2.264060409734 0.298313525232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.103976570652 2.264060409734 0.298313525232 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 1.331183754151 -0.000283369112 -2.764573326733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 1.331183754151 -0.000283369112 -2.764573326733 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.360752097640 -4.039207893953 -0.662547069539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 0.360752097640 -4.039207893953 -0.662547069539 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.316661959076 -2.537505934686 2.315110901420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.316661959076 -2.537505934686 2.315110901420 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.625163831253 -2.191203894883 -1.854969805945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.625163831253 -2.191203894883 -1.854969805945 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.109389756705 -2.259660294755 1.427563948759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.109389756705 -2.259660294755 1.427563948759 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.626255409013 2.191783339611 -1.853806425890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.626255409013 2.191783339611 -1.853806425890 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -4.108782485353 2.258959245418 1.428985994520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -4.108782485353 2.258959245418 1.428985994520 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 0.360553317402 4.038999633585 -0.663603494409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 0.360553317402 4.038999633585 -0.663603494409 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 0.317154137955 2.538261591899 2.314518986344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 0.317154137955 2.538261591899 2.314518986344 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 94 - 94 4.219945008022 0.000000000000 0.095217665623 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 40 SP 3 bf 95 - 98 4.219945008022 0.000000000000 0.095217665623 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 41 SP 1 bf 99 - 102 4.219945008022 0.000000000000 0.095217665623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 42 D 1 bf 103 - 108 4.219945008022 0.000000000000 0.095217665623 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 4.405293650367 0.000185929662 2.161619524584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 4.405293650367 0.000185929662 2.161619524584 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 5.209388242213 -1.672690066374 -0.624963359724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 5.209388242213 -1.672690066374 -0.624963359724 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 5.209387302043 1.672559229822 -0.625261345580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 5.209387302043 1.672559229822 -0.625261345580 0.1612777588D+00 0.1000000000D+01 There are 114 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -235.872561372 A.U. after 12 cycles Convg = 0.7353D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17894 -10.17292 -10.17275 -10.17090 -10.17089 Alpha occ. eigenvalues -- -10.16886 -0.82749 -0.73407 -0.69835 -0.64586 Alpha occ. eigenvalues -- -0.55677 -0.54990 -0.47429 -0.45096 -0.42237 Alpha occ. eigenvalues -- -0.41182 -0.39346 -0.36712 -0.33019 -0.32659 Alpha occ. eigenvalues -- -0.32258 -0.30989 -0.30987 -0.30469 Alpha virt. eigenvalues -- 0.08411 0.10407 0.11743 0.14729 0.15437 Alpha virt. eigenvalues -- 0.16142 0.17584 0.18383 0.18621 0.19078 Alpha virt. eigenvalues -- 0.19667 0.21432 0.21612 0.25484 0.25643 Alpha virt. eigenvalues -- 0.28109 0.29973 0.31732 0.51062 0.51969 Alpha virt. eigenvalues -- 0.53791 0.55692 0.55894 0.58882 0.64347 Alpha virt. eigenvalues -- 0.65595 0.65875 0.68411 0.68878 0.71382 Alpha virt. eigenvalues -- 0.73892 0.78655 0.78904 0.83830 0.84342 Alpha virt. eigenvalues -- 0.87232 0.87646 0.88467 0.88909 0.91297 Alpha virt. eigenvalues -- 0.92051 0.92940 0.94071 0.94810 0.95225 Alpha virt. eigenvalues -- 0.97274 0.98286 1.02661 1.21559 1.30764 Alpha virt. eigenvalues -- 1.33098 1.37176 1.42713 1.61073 1.63457 Alpha virt. eigenvalues -- 1.72627 1.72867 1.77791 1.82170 1.83742 Alpha virt. eigenvalues -- 1.87795 1.89459 1.92450 1.97057 1.99861 Alpha virt. eigenvalues -- 2.00501 2.04526 2.09235 2.13539 2.16091 Alpha virt. eigenvalues -- 2.19171 2.22478 2.22553 2.30627 2.35844 Alpha virt. eigenvalues -- 2.40219 2.46974 2.50341 2.55933 2.62880 Alpha virt. eigenvalues -- 2.63989 2.67038 2.74959 2.86027 4.14115 Alpha virt. eigenvalues -- 4.23595 4.28190 4.35535 4.61747 4.62378 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17894 -10.17292 -10.17275 -10.17090 -10.17089 1 1 C 1S 0.99299 -0.00071 0.00000 -0.00028 -0.01802 2 2S 0.05048 -0.00024 0.00000 -0.00002 -0.00119 3 2PX -0.00005 0.00015 0.00000 0.00000 0.00001 4 2PY 0.00000 0.00000 0.00012 0.00000 0.00000 5 2PZ 0.00010 0.00005 0.00000 0.00000 -0.00005 6 3S -0.02358 -0.00013 0.00000 0.00010 0.00666 7 3PX 0.00099 -0.00137 0.00000 -0.00003 -0.00162 8 3PY 0.00000 0.00000 0.00043 0.00309 -0.00005 9 3PZ -0.00199 -0.00069 0.00000 0.00001 0.00078 10 4XX -0.00866 0.00003 0.00000 0.00000 -0.00016 11 4YY -0.00874 -0.00003 0.00000 0.00000 -0.00027 12 4ZZ -0.00854 -0.00006 0.00000 0.00000 -0.00002 13 4XY 0.00000 0.00000 -0.00002 0.00010 0.00000 14 4XZ 0.00006 -0.00002 0.00000 0.00000 0.00011 15 4YZ 0.00000 0.00000 0.00001 -0.00007 0.00000 16 2 C 1S 0.01253 0.03315 0.03688 -0.69046 0.71194 17 2S 0.00029 0.00143 0.00156 -0.03539 0.03580 18 2PX 0.00005 0.00012 -0.00003 -0.00002 -0.00005 19 2PY 0.00001 -0.00004 -0.00001 -0.00017 0.00001 20 2PZ 0.00000 0.00000 0.00003 -0.00010 0.00001 21 3S 0.00597 0.00245 0.00441 0.01612 -0.01376 22 3PX 0.00141 -0.00143 -0.00182 -0.00093 0.00032 23 3PY 0.00231 0.00029 0.00098 0.00239 -0.00077 24 3PZ -0.00056 0.00014 -0.00050 0.00013 0.00046 25 4XX -0.00031 -0.00057 -0.00064 0.00617 -0.00650 26 4YY -0.00040 -0.00040 -0.00051 0.00618 -0.00633 27 4ZZ -0.00026 -0.00042 -0.00042 0.00600 -0.00638 28 4XY -0.00009 0.00004 0.00004 -0.00001 -0.00005 29 4XZ 0.00007 -0.00001 -0.00002 -0.00001 0.00000 30 4YZ 0.00011 0.00005 0.00000 -0.00007 0.00009 31 3 C 1S -0.00014 0.70106 0.70160 0.03660 -0.03391 32 2S -0.00015 0.03515 0.03578 0.00222 -0.00194 33 2PX -0.00008 0.00005 0.00003 0.00004 -0.00002 34 2PY 0.00007 -0.00001 0.00005 -0.00008 -0.00002 35 2PZ 0.00007 -0.00005 -0.00003 -0.00003 -0.00004 36 3S -0.00005 -0.00992 -0.01886 -0.00684 0.00382 37 3PX -0.00012 -0.00081 -0.00147 -0.00254 0.00131 38 3PY -0.00017 0.00083 -0.00259 -0.00036 -0.00049 39 3PZ -0.00049 0.00011 0.00015 -0.00021 0.00031 40 4XX 0.00000 -0.00647 -0.00621 -0.00002 0.00003 41 4YY 0.00000 -0.00668 -0.00603 -0.00015 0.00020 42 4ZZ -0.00004 -0.00627 -0.00606 -0.00023 0.00020 43 4XY 0.00005 0.00005 0.00001 -0.00008 0.00010 44 4XZ -0.00005 -0.00004 -0.00003 0.00001 -0.00002 45 4YZ -0.00002 0.00000 -0.00001 0.00000 0.00003 46 4 C 1S -0.00014 0.70156 -0.70110 -0.03762 -0.03277 47 2S -0.00015 0.03517 -0.03576 -0.00228 -0.00187 48 2PX -0.00008 0.00005 -0.00003 -0.00004 -0.00002 49 2PY -0.00007 0.00001 0.00005 -0.00008 0.00002 50 2PZ 0.00007 -0.00005 0.00003 0.00002 -0.00004 51 3S -0.00005 -0.00993 0.01885 0.00695 0.00361 52 3PX -0.00012 -0.00081 0.00147 0.00258 0.00123 53 3PY 0.00017 -0.00083 -0.00259 -0.00035 0.00050 54 3PZ -0.00049 0.00011 -0.00015 0.00021 0.00031 55 4XX 0.00000 -0.00647 0.00620 0.00002 0.00003 56 4YY 0.00000 -0.00668 0.00603 0.00015 0.00020 57 4ZZ -0.00004 -0.00627 0.00605 0.00023 0.00019 58 4XY -0.00005 -0.00005 0.00001 -0.00008 -0.00009 59 4XZ -0.00005 -0.00004 0.00003 -0.00001 -0.00002 60 4YZ 0.00002 0.00000 -0.00001 0.00000 -0.00003 61 5 C 1S 0.01253 0.03317 -0.03685 0.71199 0.69041 62 2S 0.00029 0.00143 -0.00156 0.03647 0.03469 63 2PX 0.00005 0.00012 0.00003 0.00002 -0.00005 64 2PY -0.00001 0.00004 -0.00001 -0.00017 0.00000 65 2PZ 0.00000 0.00000 -0.00003 0.00010 0.00001 66 3S 0.00597 0.00245 -0.00442 -0.01654 -0.01326 67 3PX 0.00141 -0.00143 0.00182 0.00094 0.00029 68 3PY -0.00231 -0.00029 0.00098 0.00242 0.00070 69 3PZ -0.00056 0.00014 0.00050 -0.00012 0.00046 70 4XX -0.00031 -0.00057 0.00064 -0.00637 -0.00631 71 4YY -0.00040 -0.00040 0.00051 -0.00637 -0.00614 72 4ZZ -0.00026 -0.00042 0.00042 -0.00620 -0.00620 73 4XY 0.00009 -0.00004 0.00004 -0.00001 0.00005 74 4XZ 0.00007 -0.00001 0.00002 0.00001 0.00000 75 4YZ -0.00011 -0.00005 0.00000 -0.00007 -0.00008 76 6 H 1S 0.00013 -0.00014 0.00000 0.00000 -0.00029 77 2S 0.00278 -0.00029 0.00000 0.00000 -0.00002 78 7 H 1S -0.00018 -0.00011 -0.00016 -0.00001 -0.00001 79 2S 0.00003 0.00015 -0.00004 -0.00131 0.00216 80 8 H 1S -0.00025 -0.00015 -0.00019 -0.00023 0.00000 81 2S -0.00013 -0.00005 0.00021 -0.00237 0.00196 82 9 H 1S -0.00003 -0.00012 0.00024 0.00026 -0.00012 83 2S -0.00041 0.00201 0.00218 0.00010 -0.00006 84 10 H 1S 0.00000 -0.00016 0.00017 0.00020 -0.00013 85 2S 0.00028 0.00177 0.00193 0.00005 -0.00031 86 11 H 1S -0.00003 -0.00012 -0.00024 -0.00026 -0.00011 87 2S -0.00041 0.00201 -0.00218 -0.00010 -0.00005 88 12 H 1S 0.00000 -0.00016 -0.00017 -0.00021 -0.00012 89 2S 0.00028 0.00177 -0.00193 -0.00006 -0.00031 90 13 H 1S -0.00018 -0.00011 0.00016 0.00001 -0.00001 91 2S 0.00003 0.00015 0.00004 0.00137 0.00212 92 14 H 1S -0.00025 -0.00015 0.00019 0.00023 -0.00001 93 2S -0.00013 -0.00005 -0.00021 0.00243 0.00188 94 15 C 1S 0.01067 -0.00038 0.00000 -0.00005 -0.00306 95 2S 0.00025 -0.00022 0.00000 -0.00001 -0.00037 96 2PX 0.00003 -0.00001 0.00000 0.00000 0.00014 97 2PY 0.00000 0.00000 0.00004 -0.00011 0.00000 98 2PZ 0.00003 -0.00002 0.00000 0.00000 -0.00005 99 3S 0.00511 0.00158 0.00000 0.00001 0.00046 100 3PX -0.00236 -0.00079 0.00000 0.00000 -0.00010 101 3PY 0.00000 0.00000 -0.00036 0.00018 0.00000 102 3PZ -0.00017 0.00001 0.00000 0.00001 0.00037 103 4XX -0.00047 0.00001 0.00000 0.00000 -0.00005 104 4YY -0.00023 -0.00006 0.00000 0.00000 -0.00004 105 4ZZ -0.00022 -0.00007 0.00000 0.00000 -0.00007 106 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 107 4XZ -0.00019 0.00000 0.00000 0.00000 0.00001 108 4YZ 0.00000 0.00000 0.00003 0.00008 0.00000 109 16 H 1S -0.00023 -0.00007 0.00000 0.00000 -0.00003 110 2S -0.00016 -0.00013 0.00000 -0.00001 -0.00051 111 17 H 1S -0.00016 -0.00006 -0.00006 -0.00002 -0.00002 112 2S -0.00003 0.00007 -0.00006 0.00035 0.00008 113 18 H 1S -0.00016 -0.00006 0.00006 0.00002 -0.00002 114 2S -0.00003 0.00007 0.00006 -0.00035 0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16886 -0.82749 -0.73407 -0.69835 -0.64586 1 1 C 1S -0.01095 -0.11007 -0.09492 0.00000 0.05168 2 2S -0.00070 0.20550 0.18332 -0.00001 -0.10174 3 2PX -0.00018 -0.03662 0.08306 0.00000 0.12386 4 2PY 0.00000 0.00000 0.00001 0.10773 0.00000 5 2PZ -0.00007 0.02320 0.00807 -0.00001 -0.00391 6 3S 0.00407 0.15456 0.15119 0.00000 -0.09607 7 3PX 0.00239 -0.00993 0.01748 0.00000 0.03581 8 3PY 0.00000 0.00000 0.00000 0.02578 0.00000 9 3PZ 0.00057 0.00381 -0.00028 0.00000 0.00235 10 4XX -0.00025 0.00168 0.00220 0.00000 0.01122 11 4YY -0.00005 -0.00135 -0.00609 0.00000 -0.00554 12 4ZZ -0.00001 -0.00263 -0.00060 0.00000 -0.00115 13 4XY 0.00000 0.00000 0.00000 -0.01052 0.00000 14 4XZ -0.00008 -0.00226 0.00394 0.00000 0.00620 15 4YZ 0.00000 0.00000 0.00000 0.00623 0.00000 16 2 C 1S 0.00197 -0.09463 0.00318 0.12398 0.06736 17 2S -0.00005 0.17609 -0.00560 -0.23942 -0.13116 18 2PX -0.00014 -0.00826 0.07785 0.02724 -0.05098 19 2PY 0.00000 0.05111 0.01176 0.02218 -0.01710 20 2PZ -0.00002 -0.01258 -0.00620 0.00109 0.00391 21 3S 0.00024 0.13110 -0.00674 -0.21419 -0.12979 22 3PX 0.00067 -0.00227 0.01778 0.00431 -0.01055 23 3PY -0.00015 0.00850 0.00284 0.00772 -0.00403 24 3PZ 0.00013 -0.00083 -0.00205 -0.00138 -0.00238 25 4XX -0.00009 0.00037 -0.00358 0.00026 0.00943 26 4YY -0.00007 0.00303 0.00302 0.00340 -0.00387 27 4ZZ -0.00007 -0.00267 0.00118 -0.00040 -0.00123 28 4XY 0.00004 -0.00020 0.00716 0.00308 -0.00250 29 4XZ 0.00002 -0.00004 -0.00247 -0.00140 0.00109 30 4YZ -0.00003 -0.00183 -0.00146 -0.00182 0.00051 31 3 C 1S 0.00012 -0.08368 0.09443 0.07836 -0.07305 32 2S -0.00012 0.15628 -0.18082 -0.15141 0.14271 33 2PX 0.00000 0.04157 0.00786 -0.04503 -0.07725 34 2PY -0.00001 0.02631 -0.03325 0.07211 0.03649 35 2PZ 0.00003 0.00156 -0.00011 -0.00471 -0.00673 36 3S 0.00074 0.11531 -0.15264 -0.13621 0.14106 37 3PX 0.00038 0.00656 0.00256 -0.01011 -0.02043 38 3PY -0.00007 0.00480 -0.00723 0.01759 0.00812 39 3PZ -0.00015 -0.00058 0.00058 -0.00064 -0.00217 40 4XX 0.00002 0.00275 0.00359 -0.00668 -0.00849 41 4YY -0.00005 0.00120 -0.00286 0.00957 0.00338 42 4ZZ -0.00005 -0.00296 0.00048 -0.00094 0.00258 43 4XY 0.00000 0.00142 -0.00198 0.00226 0.00204 44 4XZ 0.00000 0.00045 0.00038 -0.00067 -0.00126 45 4YZ 0.00001 -0.00005 -0.00008 0.00036 0.00016 46 4 C 1S 0.00012 -0.08367 0.09443 -0.07837 -0.07306 47 2S -0.00012 0.15627 -0.18081 0.15144 0.14271 48 2PX 0.00000 0.04156 0.00787 0.04502 -0.07725 49 2PY 0.00001 -0.02631 0.03326 0.07211 -0.03649 50 2PZ 0.00003 0.00154 -0.00010 0.00471 -0.00673 51 3S 0.00074 0.11529 -0.15263 0.13623 0.14106 52 3PX 0.00038 0.00656 0.00255 0.01010 -0.02043 53 3PY 0.00007 -0.00480 0.00723 0.01759 -0.00812 54 3PZ -0.00015 -0.00058 0.00058 0.00064 -0.00217 55 4XX 0.00002 0.00275 0.00359 0.00668 -0.00849 56 4YY -0.00005 0.00120 -0.00286 -0.00957 0.00338 57 4ZZ -0.00005 -0.00296 0.00048 0.00094 0.00258 58 4XY 0.00000 -0.00142 0.00198 0.00226 -0.00204 59 4XZ 0.00000 0.00045 0.00038 0.00067 -0.00126 60 4YZ -0.00001 0.00005 0.00008 0.00035 -0.00016 61 5 C 1S 0.00197 -0.09462 0.00317 -0.12399 0.06736 62 2S -0.00005 0.17607 -0.00558 0.23944 -0.13117 63 2PX -0.00014 -0.00825 0.07784 -0.02724 -0.05098 64 2PY 0.00000 -0.05111 -0.01176 0.02218 0.01709 65 2PZ -0.00002 -0.01257 -0.00621 -0.00107 0.00392 66 3S 0.00024 0.13109 -0.00672 0.21420 -0.12980 67 3PX 0.00067 -0.00227 0.01778 -0.00431 -0.01055 68 3PY 0.00015 -0.00850 -0.00284 0.00772 0.00403 69 3PZ 0.00013 -0.00083 -0.00205 0.00138 -0.00238 70 4XX -0.00009 0.00037 -0.00358 -0.00026 0.00943 71 4YY -0.00007 0.00303 0.00302 -0.00340 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100 3PX 0.00067 -0.00053 -0.00239 0.00000 0.00000 101 3PY -0.00038 0.00021 0.00114 0.00000 0.00000 102 3PZ -0.00012 -0.00017 0.00032 0.00000 0.00000 103 4XX 0.00000 0.00000 -0.00006 -0.00131 -0.00310 104 4YY 0.00001 0.00000 -0.00001 -0.00147 0.00019 105 4ZZ 0.00000 0.00000 0.00007 -0.00145 -0.00024 106 4XY -0.00003 0.00000 -0.00001 0.00000 0.00000 107 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00052 -0.00167 0.02714 110 2S -0.00023 0.00046 0.00512 -0.00064 0.01117 111 17 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02741 112 2S -0.00013 0.00001 0.00001 -0.00069 0.01171 113 18 H 1S 0.00012 0.00000 -0.00001 -0.00168 0.02741 114 2S 0.00186 -0.00002 -0.00022 -0.00069 0.01171 96 97 98 99 100 96 2PX 0.38930 97 2PY 0.00000 0.40060 98 2PZ 0.00000 0.00000 0.39726 99 3S 0.00000 0.00000 0.00000 0.28869 100 3PX 0.10701 0.00000 0.00000 0.00000 0.09299 101 3PY 0.00000 0.10452 0.00000 0.00000 0.00000 102 3PZ 0.00000 0.00000 0.10552 0.00000 0.00000 103 4XX 0.00000 0.00000 0.00000 -0.00169 0.00000 104 4YY 0.00000 0.00000 0.00000 0.00021 0.00000 105 4ZZ 0.00000 0.00000 0.00000 0.00021 0.00000 106 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00055 0.00000 0.09542 0.03457 0.00039 110 2S 0.00040 0.00000 0.06141 0.01062 0.00045 111 17 H 1S 0.02106 0.06343 0.01202 0.03253 0.01448 112 2S 0.01378 0.04097 0.00772 0.00850 0.01477 113 18 H 1S 0.02106 0.06342 0.01203 0.03253 0.01448 114 2S 0.01378 0.04096 0.00773 0.00850 0.01477 101 102 103 104 105 101 3PY 0.08545 102 3PZ 0.00000 0.08744 103 4XX 0.00000 0.00000 0.00094 104 4YY 0.00000 0.00000 0.00001 0.00115 105 4ZZ 0.00000 0.00000 -0.00019 -0.00017 0.00175 106 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.06249 -0.00096 -0.00084 0.00739 110 2S 0.00000 0.06216 -0.00241 -0.00243 0.00653 111 17 H 1S 0.04086 0.00763 -0.00043 0.00268 -0.00074 112 2S 0.04081 0.00745 -0.00037 0.00279 -0.00167 113 18 H 1S 0.04086 0.00764 -0.00043 0.00268 -0.00074 114 2S 0.04080 0.00746 -0.00037 0.00278 -0.00167 106 107 108 109 110 106 4XY 0.00137 107 4XZ 0.00000 0.00057 108 4YZ 0.00000 0.00000 0.00047 109 16 H 1S 0.00000 0.00018 0.00000 0.21194 110 2S 0.00000 0.00005 0.00000 0.11038 0.15044 111 17 H 1S 0.00256 0.00050 0.00119 -0.00043 -0.00651 112 2S 0.00060 0.00011 0.00025 -0.00650 -0.01828 113 18 H 1S 0.00256 0.00050 0.00119 -0.00043 -0.00651 114 2S 0.00060 0.00011 0.00025 -0.00650 -0.01829 111 112 113 114 111 17 H 1S 0.21209 112 2S 0.11069 0.14943 113 18 H 1S -0.00043 -0.00657 0.21209 114 2S -0.00657 -0.01868 0.11069 0.14943 Gross orbital populations: 1 1 1 C 1S 1.99238 2 2S 0.68367 3 2PX 0.69405 4 2PY 0.67880 5 2PZ 0.70612 6 3S 0.55967 7 3PX 0.21133 8 3PY 0.24023 9 3PZ 0.28349 10 4XX -0.00089 11 4YY -0.00647 12 4ZZ 0.00866 13 4XY 0.01126 14 4XZ 0.00528 15 4YZ 0.00491 16 2 C 1S 1.99219 17 2S 0.68166 18 2PX 0.68137 19 2PY 0.70672 20 2PZ 0.70848 21 3S 0.59610 22 3PX 0.26014 23 3PY 0.28698 24 3PZ 0.32441 25 4XX -0.00522 26 4YY 0.00442 27 4ZZ 0.00686 28 4XY 0.00793 29 4XZ 0.00500 30 4YZ 0.00631 31 3 C 1S 1.99214 32 2S 0.68067 33 2PX 0.69539 34 2PY 0.67972 35 2PZ 0.71804 36 3S 0.59405 37 3PX 0.27974 38 3PY 0.27303 39 3PZ 0.33378 40 4XX -0.00087 41 4YY -0.00294 42 4ZZ 0.00585 43 4XY 0.00718 44 4XZ 0.00905 45 4YZ 0.00682 46 4 C 1S 1.99214 47 2S 0.68067 48 2PX 0.69538 49 2PY 0.67972 50 2PZ 0.71805 51 3S 0.59404 52 3PX 0.27975 53 3PY 0.27303 54 3PZ 0.33379 55 4XX -0.00087 56 4YY -0.00294 57 4ZZ 0.00584 58 4XY 0.00717 59 4XZ 0.00906 60 4YZ 0.00682 61 5 C 1S 1.99219 62 2S 0.68166 63 2PX 0.68136 64 2PY 0.70671 65 2PZ 0.70849 66 3S 0.59610 67 3PX 0.26014 68 3PY 0.28698 69 3PZ 0.32443 70 4XX -0.00522 71 4YY 0.00441 72 4ZZ 0.00686 73 4XY 0.00793 74 4XZ 0.00500 75 4YZ 0.00632 76 6 H 1S 0.53425 77 2S 0.34685 78 7 H 1S 0.53100 79 2S 0.33920 80 8 H 1S 0.53103 81 2S 0.34169 82 9 H 1S 0.53214 83 2S 0.33324 84 10 H 1S 0.53144 85 2S 0.33466 86 11 H 1S 0.53214 87 2S 0.33324 88 12 H 1S 0.53144 89 2S 0.33465 90 13 H 1S 0.53100 91 2S 0.33920 92 14 H 1S 0.53103 93 2S 0.34168 94 15 C 1S 1.99189 95 2S 0.67801 96 2PX 0.69920 97 2PY 0.71352 98 2PZ 0.70924 99 3S 0.63263 100 3PX 0.29722 101 3PY 0.34831 102 3PZ 0.34688 103 4XX -0.00247 104 4YY 0.00506 105 4ZZ 0.00705 106 4XY 0.01009 107 4XZ 0.00460 108 4YZ 0.00347 109 16 H 1S 0.52686 110 2S 0.33602 111 17 H 1S 0.52705 112 2S 0.33297 113 18 H 1S 0.52705 114 2S 0.33296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873431 0.394369 -0.060596 -0.060603 0.394383 0.376517 2 C 0.394369 5.046165 0.379475 -0.068732 -0.072480 -0.048963 3 C -0.060596 0.379475 5.024534 0.372164 -0.068731 -0.000310 4 C -0.060603 -0.068732 0.372164 5.024562 0.379455 -0.000309 5 C 0.394383 -0.072480 -0.068731 0.379455 5.046170 -0.048957 6 H 0.376517 -0.048963 -0.000310 -0.000309 -0.048957 0.645700 7 H -0.028901 0.365723 -0.030507 0.004954 0.006265 -0.006243 8 H -0.042807 0.371712 -0.036750 0.000834 -0.003796 0.006490 9 H 0.000209 -0.034514 0.374954 -0.033239 0.002210 0.001683 10 H 0.004315 -0.030129 0.372669 -0.032629 0.003804 -0.000062 11 H 0.000215 0.002215 -0.033233 0.374950 -0.034503 0.001678 12 H 0.004312 0.003801 -0.032633 0.372678 -0.030133 -0.000062 13 H -0.028900 0.006265 0.004953 -0.030508 0.365723 -0.006244 14 H -0.042807 -0.003793 0.000837 -0.036745 0.371714 0.006489 15 C 0.379925 -0.042224 0.004918 0.004918 -0.042228 -0.045769 16 H -0.033096 -0.006703 0.000092 0.000092 -0.006703 0.005823 17 H -0.028729 -0.003665 -0.000002 -0.000186 0.004825 -0.003180 18 H -0.028730 0.004825 -0.000186 -0.000002 -0.003665 -0.003180 7 8 9 10 11 12 1 C -0.028901 -0.042807 0.000209 0.004315 0.000215 0.004312 2 C 0.365723 0.371712 -0.034514 -0.030129 0.002215 0.003801 3 C -0.030507 -0.036750 0.374954 0.372669 -0.033233 -0.032633 4 C 0.004954 0.000834 -0.033239 -0.032629 0.374950 0.372678 5 C 0.006265 -0.003796 0.002210 0.003804 -0.034503 -0.030133 6 H -0.006243 0.006490 0.001683 -0.000062 0.001678 -0.000062 7 H 0.600304 -0.038128 -0.007410 0.002554 -0.000168 -0.000115 8 H -0.038128 0.615015 0.005115 -0.008126 -0.000079 0.000134 9 H -0.007410 0.005115 0.601246 -0.038425 -0.010137 0.004021 10 H 0.002554 -0.008126 -0.038425 0.596393 0.004019 -0.008139 11 H -0.000168 -0.000079 -0.010137 0.004019 0.601232 -0.038426 12 H -0.000115 0.000134 0.004021 -0.008139 -0.038426 0.596393 13 H -0.000204 -0.000097 -0.000168 -0.000115 -0.007413 0.002557 14 H -0.000097 0.003401 -0.000079 0.000133 0.005113 -0.008132 15 C 0.000419 -0.006055 -0.000088 -0.000168 -0.000088 -0.000168 16 H -0.000245 0.006092 0.000002 -0.000001 0.000002 -0.000001 17 H 0.002139 -0.000253 -0.000005 0.000001 0.000004 0.000003 18 H -0.000138 0.000018 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.028900 -0.042807 0.379925 -0.033096 -0.028729 -0.028730 2 C 0.006265 -0.003793 -0.042224 -0.006703 -0.003665 0.004825 3 C 0.004953 0.000837 0.004918 0.000092 -0.000002 -0.000186 4 C -0.030508 -0.036745 0.004918 0.000092 -0.000186 -0.000002 5 C 0.365723 0.371714 -0.042228 -0.006703 0.004825 -0.003665 6 H -0.006244 0.006489 -0.045769 0.005823 -0.003180 -0.003180 7 H -0.000204 -0.000097 0.000419 -0.000245 0.002139 -0.000138 8 H -0.000097 0.003401 -0.006055 0.006092 -0.000253 0.000018 9 H -0.000168 -0.000079 -0.000088 0.000002 -0.000005 0.000004 10 H -0.000115 0.000133 -0.000168 -0.000001 0.000001 0.000003 11 H -0.007413 0.005113 -0.000088 0.000002 0.000004 -0.000005 12 H 0.002557 -0.008132 -0.000168 -0.000001 0.000003 0.000001 13 H 0.600303 -0.038128 0.000420 -0.000245 -0.000138 0.002139 14 H -0.038128 0.615006 -0.006057 0.006093 0.000018 -0.000253 15 C 0.000420 -0.006057 5.084542 0.371961 0.370228 0.370230 16 H -0.000245 0.006093 0.371961 0.583145 -0.031717 -0.031718 17 H -0.000138 0.000018 0.370228 -0.031717 0.582909 -0.032240 18 H 0.002139 -0.000253 0.370230 -0.031718 -0.032240 0.582907 Mulliken atomic charges: 1 1 C -0.072508 2 C -0.263346 3 C -0.271650 4 C -0.271655 5 C -0.263354 6 H 0.118899 7 H 0.129798 8 H 0.127282 9 H 0.134621 10 H 0.133904 11 H 0.134623 12 H 0.133909 13 H 0.129801 14 H 0.127287 15 C -0.444718 16 H 0.137128 17 H 0.139988 18 H 0.139990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046391 2 C -0.006266 3 C -0.003125 4 C -0.003122 5 C -0.006266 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.027612 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.119749 2 C 0.089228 3 C 0.105151 4 C 0.105135 5 C 0.089230 6 H -0.077421 7 H -0.050383 8 H -0.050968 9 H -0.054332 10 H -0.054472 11 H -0.054331 12 H -0.054473 13 H -0.050386 14 H -0.050968 15 C 0.095019 16 H -0.030284 17 H -0.037747 18 H -0.037746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042328 2 C -0.012123 3 C -0.003654 4 C -0.003669 5 C -0.012125 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.010758 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0221 Y= 0.0000 Z= -0.0712 Tot= 0.0746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4478 YY= -40.0128 ZZ= -39.0330 XY= 0.0000 XZ= -0.1852 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6166 YY= -0.1816 ZZ= 0.7983 XY= 0.0000 XZ= -0.1852 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0512 YYY= -0.0006 ZZZ= 0.3710 XYY= 0.8702 XXY= -0.0002 XXZ= -0.1412 XZZ= -0.8648 YZZ= 0.0006 YYZ= -1.3039 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5603 YYYY= -259.5126 ZZZZ= -89.9668 XXXY= 0.0007 XXXZ= -3.8537 YYYX= -0.0007 YYYZ= -0.0010 ZZZX= 1.4429 ZZZY= 0.0010 XXYY= -131.3704 XXZZ= -102.1187 YYZZ= -57.5793 XXYZ= -0.0017 YYXZ= -1.6265 ZZXY= -0.0002 N-N= 2.520197354944D+02 E-N=-1.048739932515D+03 KE= 2.334687109778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17894 15.88793 2 (A)--O -10.17292 15.88238 3 (A)--O -10.17275 15.88835 4 (A)--O -10.17090 15.88662 5 (A)--O -10.17089 15.88464 6 (A)--O -10.16886 15.88253 7 (A)--O -0.82749 1.29125 8 (A)--O -0.73407 1.35539 9 (A)--O -0.69835 1.38438 10 (A)--O -0.64586 1.38791 11 (A)--O -0.55677 1.31382 12 (A)--O -0.54990 1.19747 13 (A)--O -0.47429 0.91458 14 (A)--O -0.45096 1.02744 15 (A)--O -0.42237 0.97373 16 (A)--O -0.41182 0.98909 17 (A)--O -0.39346 0.98915 18 (A)--O -0.36712 1.05782 19 (A)--O -0.33019 1.28542 20 (A)--O -0.32659 1.27043 21 (A)--O -0.32258 1.35799 22 (A)--O -0.30989 1.16070 23 (A)--O -0.30987 1.17106 24 (A)--O -0.30469 1.29428 25 (A)--V 0.08411 0.86093 26 (A)--V 0.10407 0.82381 27 (A)--V 0.11743 1.00881 28 (A)--V 0.14729 0.95512 29 (A)--V 0.15437 0.90465 30 (A)--V 0.16142 1.12236 31 (A)--V 0.17584 1.05657 32 (A)--V 0.18383 1.01551 33 (A)--V 0.18621 1.09270 34 (A)--V 0.19078 1.29091 35 (A)--V 0.19667 1.24044 36 (A)--V 0.21432 1.28897 37 (A)--V 0.21612 1.29027 38 (A)--V 0.25484 1.59226 39 (A)--V 0.25643 1.06565 40 (A)--V 0.28109 1.31169 41 (A)--V 0.29973 1.51805 42 (A)--V 0.31732 1.61894 43 (A)--V 0.51062 1.72086 44 (A)--V 0.51969 1.86157 45 (A)--V 0.53791 1.90229 46 (A)--V 0.55692 1.79359 47 (A)--V 0.55894 1.75476 48 (A)--V 0.58882 1.73065 49 (A)--V 0.64347 2.31603 50 (A)--V 0.65595 2.46316 51 (A)--V 0.65875 2.55950 52 (A)--V 0.68411 2.41554 53 (A)--V 0.68878 2.38305 54 (A)--V 0.71382 2.43742 55 (A)--V 0.73892 2.34994 56 (A)--V 0.78655 1.89190 57 (A)--V 0.78904 2.40495 58 (A)--V 0.83830 2.36824 59 (A)--V 0.84342 2.62406 60 (A)--V 0.87232 2.67488 61 (A)--V 0.87646 2.60149 62 (A)--V 0.88467 2.55809 63 (A)--V 0.88909 2.35684 64 (A)--V 0.91297 2.51623 65 (A)--V 0.92051 2.33110 66 (A)--V 0.92940 2.57577 67 (A)--V 0.94071 2.64419 68 (A)--V 0.94810 2.65090 69 (A)--V 0.95225 2.43609 70 (A)--V 0.97274 2.77637 71 (A)--V 0.98286 2.69123 72 (A)--V 1.02661 2.10085 73 (A)--V 1.21559 2.26943 74 (A)--V 1.30764 2.24985 75 (A)--V 1.33098 2.42943 76 (A)--V 1.37176 2.33823 77 (A)--V 1.42713 2.39640 78 (A)--V 1.61073 2.75769 79 (A)--V 1.63457 2.80646 80 (A)--V 1.72627 2.97364 81 (A)--V 1.72867 2.79426 82 (A)--V 1.77791 3.14757 83 (A)--V 1.82170 3.01431 84 (A)--V 1.83742 3.02415 85 (A)--V 1.87795 3.16974 86 (A)--V 1.89459 3.17343 87 (A)--V 1.92450 3.05980 88 (A)--V 1.97057 3.36920 89 (A)--V 1.99861 3.35933 90 (A)--V 2.00501 3.36578 91 (A)--V 2.04526 3.41166 92 (A)--V 2.09235 3.40436 93 (A)--V 2.13539 3.41574 94 (A)--V 2.16091 3.44317 95 (A)--V 2.19171 3.54269 96 (A)--V 2.22478 3.54512 97 (A)--V 2.22553 3.57036 98 (A)--V 2.30627 3.65332 99 (A)--V 2.35844 3.68747 100 (A)--V 2.40219 3.84497 101 (A)--V 2.46974 3.95249 102 (A)--V 2.50341 3.99468 103 (A)--V 2.55933 3.95801 104 (A)--V 2.62880 4.11674 105 (A)--V 2.63989 4.23295 106 (A)--V 2.67038 4.07290 107 (A)--V 2.74959 4.34465 108 (A)--V 2.86027 4.40946 109 (A)--V 4.14115 10.17037 110 (A)--V 4.23595 10.27642 111 (A)--V 4.28190 10.33102 112 (A)--V 4.35535 10.33436 113 (A)--V 4.61747 10.67027 114 (A)--V 4.62378 10.55135 Total kinetic energy from orbitals= 2.334687109778D+02 Exact polarizability: 66.664 0.000 60.783 -0.102 0.000 55.688 Approx polarizability: 80.770 0.000 81.091 -0.077 0.000 83.502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040084 -0.000008695 -0.000024299 2 6 0.000032729 0.000019589 0.000034239 3 6 -0.000019190 -0.000016212 -0.000022168 4 6 -0.000032051 -0.000009730 -0.000003347 5 6 0.000049159 0.000011181 0.000010413 6 1 -0.000002730 -0.000020243 0.000005411 7 1 -0.000011267 0.000001204 0.000008790 8 1 -0.000003373 0.000012391 -0.000004778 9 1 -0.000003987 -0.000008114 0.000010510 10 1 0.000003227 0.000002595 0.000009043 11 1 0.000004734 -0.000012650 -0.000002545 12 1 0.000009945 -0.000000813 -0.000000765 13 1 0.000003163 -0.000006441 -0.000012486 14 1 -0.000001702 0.000011459 -0.000007177 15 6 0.000034387 0.000023014 0.000016356 16 1 -0.000004173 -0.000001781 -0.000002297 17 1 -0.000010770 0.000002309 -0.000005082 18 1 -0.000008019 0.000000939 -0.000009817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049159 RMS 0.000016063 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000009( 19) -0.000024( 37) 2 C 0.000033( 2) 0.000020( 20) 0.000034( 38) 3 C -0.000019( 3) -0.000016( 21) -0.000022( 39) 4 C -0.000032( 4) -0.000010( 22) -0.000003( 40) 5 C 0.000049( 5) 0.000011( 23) 0.000010( 41) 6 H -0.000003( 6) -0.000020( 24) 0.000005( 42) 7 H -0.000011( 7) 0.000001( 25) 0.000009( 43) 8 H -0.000003( 8) 0.000012( 26) -0.000005( 44) 9 H -0.000004( 9) -0.000008( 27) 0.000011( 45) 10 H 0.000003( 10) 0.000003( 28) 0.000009( 46) 11 H 0.000005( 11) -0.000013( 29) -0.000003( 47) 12 H 0.000010( 12) -0.000001( 30) -0.000001( 48) 13 H 0.000003( 13) -0.000006( 31) -0.000012( 49) 14 H -0.000002( 14) 0.000011( 32) -0.000007( 50) 15 C 0.000034( 15) 0.000023( 33) 0.000016( 51) 16 H -0.000004( 16) -0.000002( 34) -0.000002( 52) 17 H -0.000011( 17) 0.000002( 35) -0.000005( 53) 18 H -0.000008( 18) 0.000001( 36) -0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000049159 RMS 0.000016063 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. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197354944 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) = -235.872696860 A.U. after 8 cycles Convg = 0.5821D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18065 -10.17471 -10.17072 -10.17071 -10.16925 Alpha occ. eigenvalues -- -10.16908 -0.82711 -0.73534 -0.69718 -0.64729 Alpha occ. eigenvalues -- -0.55435 -0.55088 -0.47389 -0.45002 -0.42300 Alpha occ. eigenvalues -- -0.41360 -0.39546 -0.36956 -0.32886 -0.32427 Alpha occ. eigenvalues -- -0.32358 -0.31079 -0.30786 -0.30451 Alpha virt. eigenvalues -- 0.08400 0.10593 0.11622 0.14814 0.15247 Alpha virt. eigenvalues -- 0.15821 0.17588 0.18337 0.18443 0.19225 Alpha virt. eigenvalues -- 0.19660 0.21410 0.21664 0.25169 0.26037 Alpha virt. eigenvalues -- 0.28017 0.30070 0.31879 0.51030 0.51844 Alpha virt. eigenvalues -- 0.53660 0.55649 0.55888 0.58964 0.64341 Alpha virt. eigenvalues -- 0.65930 0.65972 0.68635 0.68850 0.71257 Alpha virt. eigenvalues -- 0.73749 0.78721 0.78747 0.83881 0.84218 Alpha virt. eigenvalues -- 0.87408 0.87890 0.88650 0.88950 0.91212 Alpha virt. eigenvalues -- 0.91661 0.92587 0.94301 0.94944 0.95119 Alpha virt. eigenvalues -- 0.97533 0.97788 1.02631 1.21553 1.30904 Alpha virt. eigenvalues -- 1.33025 1.37256 1.42468 1.61174 1.63543 Alpha virt. eigenvalues -- 1.72424 1.72803 1.77916 1.82257 1.83850 Alpha virt. eigenvalues -- 1.87712 1.89403 1.92604 1.97048 1.99910 Alpha virt. eigenvalues -- 2.00439 2.04492 2.09420 2.13447 2.16210 Alpha virt. eigenvalues -- 2.19054 2.22283 2.22499 2.30615 2.35744 Alpha virt. eigenvalues -- 2.40373 2.46919 2.50213 2.56183 2.62879 Alpha virt. eigenvalues -- 2.64092 2.67202 2.74759 2.86109 4.14114 Alpha virt. eigenvalues -- 4.23496 4.28326 4.35377 4.62000 4.62267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876764 0.394769 -0.060730 -0.060737 0.394783 0.376209 2 C 0.394769 5.046570 0.379659 -0.068056 -0.073586 -0.048411 3 C -0.060730 0.379659 5.019736 0.372600 -0.068055 -0.000302 4 C -0.060737 -0.068056 0.372600 5.019764 0.379639 -0.000301 5 C 0.394783 -0.073586 -0.068055 0.379639 5.046576 -0.048404 6 H 0.376209 -0.048411 -0.000302 -0.000301 -0.048404 0.646063 7 H -0.029292 0.365028 -0.029998 0.004913 0.006298 -0.006306 8 H -0.043177 0.371350 -0.036437 0.000824 -0.003766 0.006510 9 H 0.000157 -0.034787 0.376345 -0.033130 0.002229 0.001684 10 H 0.004281 -0.030327 0.374575 -0.032306 0.003795 -0.000061 11 H 0.000164 0.002234 -0.033124 0.376342 -0.034777 0.001680 12 H 0.004279 0.003791 -0.032310 0.374582 -0.030332 -0.000062 13 H -0.029290 0.006298 0.004912 -0.029999 0.365029 -0.006308 14 H -0.043178 -0.003763 0.000827 -0.036433 0.371353 0.006510 15 C 0.376899 -0.041933 0.004947 0.004947 -0.041937 -0.046692 16 H -0.032877 -0.006507 0.000090 0.000090 -0.006507 0.005867 17 H -0.028649 -0.003671 -0.000007 -0.000184 0.004837 -0.003146 18 H -0.028650 0.004837 -0.000184 -0.000007 -0.003670 -0.003146 7 8 9 10 11 12 1 C -0.029292 -0.043177 0.000157 0.004281 0.000164 0.004279 2 C 0.365028 0.371350 -0.034787 -0.030327 0.002234 0.003791 3 C -0.029998 -0.036437 0.376345 0.374575 -0.033124 -0.032310 4 C 0.004913 0.000824 -0.033130 -0.032306 0.376342 0.374582 5 C 0.006298 -0.003766 0.002229 0.003795 -0.034777 -0.030332 6 H -0.006306 0.006510 0.001684 -0.000061 0.001680 -0.000062 7 H 0.603381 -0.038577 -0.007394 0.002516 -0.000169 -0.000114 8 H -0.038577 0.617735 0.005083 -0.008061 -0.000079 0.000133 9 H -0.007394 0.005083 0.594451 -0.037225 -0.009934 0.003909 10 H 0.002516 -0.008061 -0.037225 0.586564 0.003906 -0.007941 11 H -0.000169 -0.000079 -0.009934 0.003906 0.594430 -0.037226 12 H -0.000114 0.000133 0.003909 -0.007941 -0.037226 0.586569 13 H -0.000204 -0.000099 -0.000169 -0.000114 -0.007397 0.002519 14 H -0.000099 0.003373 -0.000079 0.000132 0.005081 -0.008067 15 C 0.000397 -0.006345 -0.000089 -0.000169 -0.000089 -0.000169 16 H -0.000250 0.006142 0.000002 -0.000002 0.000002 -0.000002 17 H 0.002194 -0.000250 -0.000005 0.000001 0.000004 0.000003 18 H -0.000143 0.000024 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.029290 -0.043178 0.376899 -0.032877 -0.028649 -0.028650 2 C 0.006298 -0.003763 -0.041933 -0.006507 -0.003671 0.004837 3 C 0.004912 0.000827 0.004947 0.000090 -0.000007 -0.000184 4 C -0.029999 -0.036433 0.004947 0.000090 -0.000184 -0.000007 5 C 0.365029 0.371353 -0.041937 -0.006507 0.004837 -0.003670 6 H -0.006308 0.006510 -0.046692 0.005867 -0.003146 -0.003146 7 H -0.000204 -0.000099 0.000397 -0.000250 0.002194 -0.000143 8 H -0.000099 0.003373 -0.006345 0.006142 -0.000250 0.000024 9 H -0.000169 -0.000079 -0.000089 0.000002 -0.000005 0.000004 10 H -0.000114 0.000132 -0.000169 -0.000002 0.000001 0.000003 11 H -0.007397 0.005081 -0.000089 0.000002 0.000004 -0.000005 12 H 0.002519 -0.008067 -0.000169 -0.000002 0.000003 0.000001 13 H 0.603379 -0.038577 0.000399 -0.000250 -0.000143 0.002194 14 H -0.038577 0.617729 -0.006348 0.006144 0.000024 -0.000250 15 C 0.000399 -0.006348 5.091801 0.371182 0.368659 0.368660 16 H -0.000250 0.006144 0.371182 0.586332 -0.032271 -0.032271 17 H -0.000143 0.000024 0.368659 -0.032271 0.591639 -0.033324 18 H 0.002194 -0.000250 0.368660 -0.032271 -0.033324 0.591637 Mulliken atomic charges: 1 1 C -0.071725 2 C -0.263496 3 C -0.272543 4 C -0.272548 5 C -0.263503 6 H 0.118615 7 H 0.127818 8 H 0.125618 9 H 0.138950 10 H 0.140435 11 H 0.138957 12 H 0.140437 13 H 0.127822 14 H 0.125621 15 C -0.444120 16 H 0.135085 17 H 0.134288 18 H 0.134289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046890 2 C -0.010060 3 C 0.006841 4 C 0.006845 5 C -0.010060 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.040457 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.118471 2 C 0.090531 3 C 0.103040 4 C 0.103026 5 C 0.090532 6 H -0.077670 7 H -0.052366 8 H -0.052648 9 H -0.050119 10 H -0.048220 11 H -0.050113 12 H -0.048224 13 H -0.052368 14 H -0.052650 15 C 0.098451 16 H -0.032301 17 H -0.043687 18 H -0.043686 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040801 2 C -0.014483 3 C 0.004702 4 C 0.004689 5 C -0.014486 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.021224 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.0010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3423 Y= 0.0000 Z= -0.0708 Tot= 0.3496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4791 YY= -40.0202 ZZ= -39.0172 XY= 0.0000 XZ= -0.1876 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6402 YY= -0.1814 ZZ= 0.8216 XY= 0.0000 XZ= -0.1876 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6107 YYY= -0.0006 ZZZ= 0.3218 XYY= 0.3180 XXY= -0.0002 XXZ= -0.0668 XZZ= -1.1930 YZZ= 0.0006 YYZ= -1.2701 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.1978 YYYY= -259.6837 ZZZZ= -89.9373 XXXY= 0.0008 XXXZ= -3.8747 YYYX= -0.0006 YYYZ= -0.0011 ZZZX= 1.4197 ZZZY= 0.0010 XXYY= -131.1932 XXZZ= -101.9847 YYZZ= -57.5249 XXYZ= -0.0018 YYXZ= -1.6244 ZZXY= -0.0002 N-N= 2.520197354944D+02 E-N=-1.048737741556D+03 KE= 2.334685797173D+02 Exact polarizability: 66.672 0.000 60.823 -0.086 0.000 55.652 Approx polarizability: 80.794 0.000 81.161 -0.051 0.000 83.454 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203203 0.000000237 0.000071131 2 6 -0.000080712 -0.000012762 -0.000040526 3 6 -0.000120174 -0.000003046 -0.000012102 4 6 -0.000120069 0.000003098 -0.000011743 5 6 -0.000080989 0.000012597 -0.000040712 6 1 0.000044782 -0.000000013 0.000034877 7 1 0.000014176 -0.000106276 -0.000048038 8 1 0.000041155 -0.000008533 0.000087309 9 1 0.000031477 0.000041911 0.000194937 10 1 0.000152264 0.000078096 -0.000197371 11 1 0.000031766 -0.000042118 0.000194915 12 1 0.000152027 -0.000077917 -0.000197544 13 1 0.000014167 0.000106294 -0.000048040 14 1 0.000041174 0.000008582 0.000087437 15 6 -0.000129997 -0.000001028 -0.000050893 16 1 -0.000031751 0.000000094 0.000096051 17 1 0.000121775 -0.000240265 -0.000059686 18 1 0.000122131 0.000241050 -0.000060001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241050 RMS 0.000100211 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197354944 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) = -235.872663942 A.U. after 8 cycles Convg = 0.6398D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17725 -10.17660 -10.17642 -10.17111 -10.17110 Alpha occ. eigenvalues -- -10.16302 -0.82801 -0.73295 -0.69958 -0.64427 Alpha occ. eigenvalues -- -0.55920 -0.54893 -0.47491 -0.45208 -0.42188 Alpha occ. eigenvalues -- -0.41105 -0.39068 -0.36448 -0.33164 -0.32928 Alpha occ. eigenvalues -- -0.32106 -0.31254 -0.30877 -0.30393 Alpha virt. eigenvalues -- 0.08329 0.10172 0.11881 0.14542 0.15594 Alpha virt. eigenvalues -- 0.16430 0.17601 0.18281 0.18901 0.18991 Alpha virt. eigenvalues -- 0.19730 0.21507 0.21633 0.25266 0.25773 Alpha virt. eigenvalues -- 0.28237 0.29882 0.31589 0.51060 0.52091 Alpha virt. eigenvalues -- 0.53915 0.55691 0.55897 0.58839 0.64338 Alpha virt. eigenvalues -- 0.65220 0.65854 0.68181 0.68903 0.71511 Alpha virt. eigenvalues -- 0.74037 0.78559 0.79091 0.83771 0.84441 Alpha virt. eigenvalues -- 0.86952 0.87316 0.88384 0.88927 0.91371 Alpha virt. eigenvalues -- 0.92463 0.93300 0.93807 0.94629 0.95358 Alpha virt. eigenvalues -- 0.97080 0.98831 1.02698 1.21563 1.30617 Alpha virt. eigenvalues -- 1.33169 1.37095 1.42966 1.60970 1.63365 Alpha virt. eigenvalues -- 1.72824 1.72932 1.77656 1.82082 1.83630 Alpha virt. eigenvalues -- 1.87885 1.89517 1.92294 1.97007 1.99807 Alpha virt. eigenvalues -- 2.00616 2.04559 2.09046 2.13625 2.15966 Alpha virt. eigenvalues -- 2.19272 2.22460 2.22832 2.30645 2.35933 Alpha virt. eigenvalues -- 2.40081 2.47029 2.50468 2.55684 2.62881 Alpha virt. eigenvalues -- 2.63881 2.66879 2.75162 2.85948 4.14090 Alpha virt. eigenvalues -- 4.23703 4.28050 4.35704 4.61494 4.62490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870881 0.393781 -0.060447 -0.060454 0.393795 0.376817 2 C 0.393781 5.046311 0.378938 -0.069402 -0.071364 -0.049532 3 C -0.060447 0.378938 5.029913 0.371658 -0.069401 -0.000314 4 C -0.060454 -0.069402 0.371658 5.029941 0.378918 -0.000313 5 C 0.393795 -0.071364 -0.069401 0.378918 5.046317 -0.049525 6 H 0.376817 -0.049532 -0.000314 -0.000313 -0.049525 0.645359 7 H -0.028515 0.366400 -0.031011 0.004996 0.006235 -0.006183 8 H -0.042429 0.372037 -0.037057 0.000844 -0.003835 0.006471 9 H 0.000264 -0.034231 0.373498 -0.033349 0.002190 0.001682 10 H 0.004348 -0.029911 0.370620 -0.032956 0.003814 -0.000062 11 H 0.000270 0.002195 -0.033343 0.373492 -0.034220 0.001677 12 H 0.004345 0.003810 -0.032959 0.370630 -0.029915 -0.000062 13 H -0.028514 0.006235 0.004994 -0.031012 0.366400 -0.006185 14 H -0.042429 -0.003832 0.000848 -0.037052 0.372040 0.006470 15 C 0.382480 -0.042502 0.004888 0.004889 -0.042506 -0.044856 16 H -0.033308 -0.006900 0.000094 0.000094 -0.006900 0.005783 17 H -0.028796 -0.003656 0.000002 -0.000188 0.004814 -0.003215 18 H -0.028797 0.004814 -0.000188 0.000002 -0.003656 -0.003215 7 8 9 10 11 12 1 C -0.028515 -0.042429 0.000264 0.004348 0.000270 0.004345 2 C 0.366400 0.372037 -0.034231 -0.029911 0.002195 0.003810 3 C -0.031011 -0.037057 0.373498 0.370620 -0.033343 -0.032959 4 C 0.004996 0.000844 -0.033349 -0.032956 0.373492 0.370630 5 C 0.006235 -0.003835 0.002190 0.003814 -0.034220 -0.029915 6 H -0.006183 0.006471 0.001682 -0.000062 0.001677 -0.000062 7 H 0.597239 -0.037688 -0.007428 0.002593 -0.000167 -0.000115 8 H -0.037688 0.612312 0.005148 -0.008192 -0.000079 0.000135 9 H -0.007428 0.005148 0.608121 -0.039645 -0.010341 0.004136 10 H 0.002593 -0.008192 -0.039645 0.606403 0.004133 -0.008338 11 H -0.000167 -0.000079 -0.010341 0.004133 0.608114 -0.039646 12 H -0.000115 0.000135 0.004136 -0.008338 -0.039646 0.606399 13 H -0.000204 -0.000096 -0.000167 -0.000115 -0.007431 0.002596 14 H -0.000096 0.003431 -0.000079 0.000134 0.005146 -0.008199 15 C 0.000441 -0.005763 -0.000087 -0.000167 -0.000087 -0.000167 16 H -0.000241 0.006047 0.000002 -0.000001 0.000002 -0.000001 17 H 0.002087 -0.000256 -0.000004 0.000001 0.000004 0.000003 18 H -0.000133 0.000012 0.000004 0.000003 -0.000004 0.000001 13 14 15 16 17 18 1 C -0.028514 -0.042429 0.382480 -0.033308 -0.028796 -0.028797 2 C 0.006235 -0.003832 -0.042502 -0.006900 -0.003656 0.004814 3 C 0.004994 0.000848 0.004888 0.000094 0.000002 -0.000188 4 C -0.031012 -0.037052 0.004889 0.000094 -0.000188 0.000002 5 C 0.366400 0.372040 -0.042506 -0.006900 0.004814 -0.003656 6 H -0.006185 0.006470 -0.044856 0.005783 -0.003215 -0.003215 7 H -0.000204 -0.000096 0.000441 -0.000241 0.002087 -0.000133 8 H -0.000096 0.003431 -0.005763 0.006047 -0.000256 0.000012 9 H -0.000167 -0.000079 -0.000087 0.000002 -0.000004 0.000004 10 H -0.000115 0.000134 -0.000167 -0.000001 0.000001 0.000003 11 H -0.007431 0.005146 -0.000087 0.000002 0.000004 -0.000004 12 H 0.002596 -0.008199 -0.000167 -0.000001 0.000003 0.000001 13 H 0.597239 -0.037688 0.000443 -0.000241 -0.000133 0.002086 14 H -0.037688 0.612301 -0.005765 0.006048 0.000012 -0.000256 15 C 0.000443 -0.005765 5.078032 0.372697 0.371675 0.371676 16 H -0.000241 0.006048 0.372697 0.579990 -0.031172 -0.031173 17 H -0.000133 0.000012 0.371675 -0.031172 0.574338 -0.031178 18 H 0.002086 -0.000256 0.371676 -0.031173 -0.031178 0.574337 Mulliken atomic charges: 1 1 C -0.073293 2 C -0.263190 3 C -0.270734 4 C -0.270737 5 C -0.263199 6 H 0.119202 7 H 0.131791 8 H 0.128958 9 H 0.130287 10 H 0.127338 11 H 0.130285 12 H 0.127347 13 H 0.131792 14 H 0.128965 15 C -0.445323 16 H 0.139180 17 H 0.145665 18 H 0.145666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045909 2 C -0.002442 3 C -0.013108 4 C -0.013106 5 C -0.002441 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.014812 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121071 2 C 0.087827 3 C 0.107245 4 C 0.107228 5 C 0.087831 6 H -0.077141 7 H -0.048337 8 H -0.049255 9 H -0.058541 10 H -0.060754 11 H -0.058543 12 H -0.060751 13 H -0.048341 14 H -0.049255 15 C 0.091590 16 H -0.028260 17 H -0.031807 18 H -0.031806 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043930 2 C -0.009765 3 C -0.012050 4 C -0.012067 5 C -0.009765 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.000283 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2981 Y= 0.0000 Z= -0.0718 Tot= 0.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4201 YY= -40.0061 ZZ= -39.0494 XY= 0.0000 XZ= -0.1822 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5949 YY= -0.1809 ZZ= 0.7758 XY= 0.0000 XZ= -0.1822 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5071 YYY= -0.0006 ZZZ= 0.4199 XYY= 1.4223 XXY= -0.0002 XXZ= -0.2160 XZZ= -0.5358 YZZ= 0.0006 YYZ= -1.3378 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -543.9754 YYYY= -259.3453 ZZZZ= -89.9994 XXXY= 0.0006 XXXZ= -3.8271 YYYX= -0.0007 YYYZ= -0.0010 ZZZX= 1.4666 ZZZY= 0.0010 XXYY= -131.5579 XXZZ= -102.2592 YYZZ= -57.6355 XXYZ= -0.0016 YYXZ= -1.6271 ZZXY= -0.0001 N-N= 2.520197354944D+02 E-N=-1.048741798792D+03 KE= 2.334688856513D+02 Exact polarizability: 66.669 0.000 60.740 -0.118 0.000 55.721 Approx polarizability: 80.777 0.000 81.028 -0.104 0.000 83.554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291138 0.000000164 -0.000067939 2 6 -0.000007233 -0.000025189 0.000020372 3 6 0.000176350 0.000030712 0.000030234 4 6 0.000176461 -0.000030628 0.000030400 5 6 -0.000007455 0.000025063 0.000020270 6 1 -0.000040069 -0.000000008 0.000005474 7 1 -0.000001553 0.000078159 0.000050425 8 1 -0.000029788 0.000007608 -0.000109448 9 1 -0.000043403 -0.000061041 -0.000178151 10 1 -0.000185006 -0.000095559 0.000204906 11 1 -0.000043520 0.000061215 -0.000178376 12 1 -0.000184894 0.000095389 0.000204868 13 1 -0.000001565 -0.000078051 0.000050475 14 1 -0.000029868 -0.000007691 -0.000109442 15 6 0.000054088 -0.000001029 0.000016317 16 1 0.000042126 0.000000077 -0.000088313 17 1 -0.000083084 0.000226372 0.000049077 18 1 -0.000082726 -0.000225562 0.000048848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291138 RMS 0.000103741 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197355144 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) = -235.872669898 A.U. after 8 cycles Convg = 0.4679D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17895 -10.17457 -10.17346 -10.17111 -10.16887 Alpha occ. eigenvalues -- -10.16835 -0.82752 -0.73409 -0.69834 -0.64588 Alpha occ. eigenvalues -- -0.55689 -0.54979 -0.47435 -0.45100 -0.42242 Alpha occ. eigenvalues -- -0.41178 -0.39345 -0.36715 -0.33050 -0.32632 Alpha occ. eigenvalues -- -0.32261 -0.31075 -0.30898 -0.30457 Alpha virt. eigenvalues -- 0.08390 0.10392 0.11731 0.14734 0.15431 Alpha virt. eigenvalues -- 0.16145 0.17516 0.18366 0.18639 0.19137 Alpha virt. eigenvalues -- 0.19678 0.21411 0.21633 0.25463 0.25687 Alpha virt. eigenvalues -- 0.28108 0.29976 0.31734 0.51060 0.51960 Alpha virt. eigenvalues -- 0.53798 0.55685 0.55892 0.58880 0.64338 Alpha virt. eigenvalues -- 0.65576 0.65901 0.68417 0.68878 0.71385 Alpha virt. eigenvalues -- 0.73891 0.78650 0.78906 0.83826 0.84337 Alpha virt. eigenvalues -- 0.87161 0.87686 0.88461 0.88931 0.91300 Alpha virt. eigenvalues -- 0.92037 0.92960 0.94046 0.94737 0.95299 Alpha virt. eigenvalues -- 0.97293 0.98304 1.02663 1.21558 1.30763 Alpha virt. eigenvalues -- 1.33097 1.37175 1.42713 1.61070 1.63458 Alpha virt. eigenvalues -- 1.72621 1.72872 1.77789 1.82169 1.83741 Alpha virt. eigenvalues -- 1.87793 1.89459 1.92450 1.97055 1.99847 Alpha virt. eigenvalues -- 2.00513 2.04526 2.09232 2.13539 2.16089 Alpha virt. eigenvalues -- 2.19171 2.22478 2.22553 2.30626 2.35844 Alpha virt. eigenvalues -- 2.40217 2.46975 2.50339 2.55934 2.62875 Alpha virt. eigenvalues -- 2.63992 2.67039 2.74958 2.86028 4.14112 Alpha virt. eigenvalues -- 4.23593 4.28190 4.35535 4.61729 4.62396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873652 0.394857 -0.059506 -0.061687 0.393663 0.376510 2 C 0.394857 5.040727 0.379356 -0.068478 -0.072474 -0.048438 3 C -0.059506 0.379356 5.021595 0.371987 -0.068972 -0.000382 4 C -0.061687 -0.068478 0.371987 5.027976 0.379509 -0.000240 5 C 0.393663 -0.072474 -0.068972 0.379509 5.052115 -0.049477 6 H 0.376510 -0.048438 -0.000382 -0.000240 -0.049477 0.645696 7 H -0.028830 0.368426 -0.030111 0.004921 0.006198 -0.006150 8 H -0.043275 0.373031 -0.037001 0.000878 -0.003892 0.006441 9 H 0.000149 -0.034205 0.376041 -0.033582 0.002216 0.001684 10 H 0.004295 -0.029833 0.373946 -0.032980 0.003811 -0.000061 11 H 0.000276 0.002208 -0.032879 0.373814 -0.034813 0.001677 12 H 0.004333 0.003794 -0.032270 0.371343 -0.030433 -0.000062 13 H -0.028956 0.006331 0.004986 -0.030903 0.362768 -0.006338 14 H -0.042336 -0.003691 0.000791 -0.036493 0.370369 0.006540 15 C 0.379918 -0.042072 0.004914 0.004924 -0.042381 -0.045772 16 H -0.033096 -0.006581 0.000093 0.000090 -0.006826 0.005823 17 H -0.028262 -0.003556 0.000000 -0.000181 0.004793 -0.003141 18 H -0.029199 0.004857 -0.000190 -0.000004 -0.003776 -0.003221 7 8 9 10 11 12 1 C -0.028830 -0.043275 0.000149 0.004295 0.000276 0.004333 2 C 0.368426 0.373031 -0.034205 -0.029833 0.002208 0.003794 3 C -0.030111 -0.037001 0.376041 0.373946 -0.032879 -0.032270 4 C 0.004921 0.000878 -0.033582 -0.032980 0.373814 0.371343 5 C 0.006198 -0.003892 0.002216 0.003811 -0.034813 -0.030433 6 H -0.006150 0.006441 0.001684 -0.000061 0.001677 -0.000062 7 H 0.587053 -0.036916 -0.007249 0.002450 -0.000167 -0.000114 8 H -0.036916 0.610955 0.005039 -0.007994 -0.000080 0.000134 9 H -0.007249 0.005039 0.595467 -0.037550 -0.010138 0.004030 10 H 0.002450 -0.007994 -0.037550 0.590034 0.004010 -0.008140 11 H -0.000167 -0.000080 -0.010138 0.004010 0.607066 -0.039313 12 H -0.000114 0.000134 0.004030 -0.008140 -0.039313 0.602817 13 H -0.000204 -0.000099 -0.000169 -0.000116 -0.007576 0.002664 14 H -0.000096 0.003402 -0.000079 0.000134 0.005191 -0.008266 15 C 0.000351 -0.006061 -0.000089 -0.000167 -0.000087 -0.000169 16 H -0.000243 0.005995 0.000002 -0.000002 0.000002 -0.000001 17 H 0.002067 -0.000246 -0.000005 0.000001 0.000004 0.000003 18 H -0.000135 0.000021 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.028956 -0.042336 0.379918 -0.033096 -0.028262 -0.029199 2 C 0.006331 -0.003691 -0.042072 -0.006581 -0.003556 0.004857 3 C 0.004986 0.000791 0.004914 0.000093 0.000000 -0.000190 4 C -0.030903 -0.036493 0.004924 0.000090 -0.000181 -0.000004 5 C 0.362768 0.370369 -0.042381 -0.006826 0.004793 -0.003776 6 H -0.006338 0.006540 -0.045772 0.005823 -0.003141 -0.003221 7 H -0.000204 -0.000096 0.000351 -0.000243 0.002067 -0.000135 8 H -0.000099 0.003402 -0.006061 0.005995 -0.000246 0.000021 9 H -0.000169 -0.000079 -0.000089 0.000002 -0.000005 0.000004 10 H -0.000116 0.000134 -0.000167 -0.000002 0.000001 0.000003 11 H -0.007576 0.005191 -0.000087 0.000002 0.000004 -0.000005 12 H 0.002664 -0.008266 -0.000169 -0.000001 0.000003 0.000001 13 H 0.613884 -0.039361 0.000490 -0.000248 -0.000141 0.002214 14 H -0.039361 0.619096 -0.006053 0.006192 0.000015 -0.000261 15 C 0.000490 -0.006053 5.084654 0.371966 0.372185 0.368139 16 H -0.000248 0.006192 0.371966 0.583138 -0.030976 -0.032465 17 H -0.000141 0.000015 0.372185 -0.030976 0.572470 -0.032238 18 H 0.002214 -0.000261 0.368139 -0.032465 -0.032238 0.593515 Mulliken atomic charges: 1 1 C -0.072505 2 C -0.264259 3 C -0.272398 4 C -0.270894 5 C -0.262398 6 H 0.118911 7 H 0.138748 8 H 0.129671 9 H 0.138432 10 H 0.138160 11 H 0.130812 12 H 0.129651 13 H 0.120774 14 H 0.124905 15 C -0.444692 16 H 0.137135 17 H 0.147207 18 H 0.132741 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046405 2 C 0.004159 3 C 0.004194 4 C -0.010431 5 C -0.016719 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.027609 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.119778 2 C 0.086468 3 C 0.104067 4 C 0.106173 5 C 0.091945 6 H -0.077407 7 H -0.042378 8 H -0.048543 9 H -0.050854 10 H -0.050373 11 H -0.057799 12 H -0.058559 13 H -0.058414 14 H -0.053363 15 C 0.095021 16 H -0.030281 17 H -0.031864 18 H -0.043616 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042371 2 C -0.004453 3 C 0.002841 4 C -0.010185 5 C -0.019832 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.010740 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0222 Y= -0.2919 Z= -0.0711 Tot= 0.3013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4483 YY= -40.0146 ZZ= -39.0332 XY= -0.0087 XZ= -0.1849 YZ= 0.0271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6163 YY= -0.1826 ZZ= 0.7989 XY= -0.0087 XZ= -0.1849 YZ= 0.0271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0524 YYY= -1.4031 ZZZ= 0.3711 XYY= 0.8695 XXY= -0.8522 XXZ= -0.1406 XZZ= -0.8647 YZZ= -0.2636 YYZ= -1.3029 XYZ= 0.0534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5689 YYYY= -259.5311 ZZZZ= -89.9676 XXXY= -0.3648 XXXZ= -3.8513 YYYX= 0.0987 YYYZ= 0.1946 ZZZX= 1.4434 ZZZY= -0.0016 XXYY= -131.3749 XXZZ= -102.1199 YYZZ= -57.5815 XXYZ= 0.1052 YYXZ= -1.6257 ZZXY= 0.0819 N-N= 2.520197355144D+02 E-N=-1.048739711599D+03 KE= 2.334687127890D+02 Exact polarizability: 66.663 0.041 60.784 -0.102 -0.059 55.686 Approx polarizability: 80.773 0.055 81.100 -0.078 -0.086 83.503 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052627 -0.000168268 0.000001823 2 6 0.000036679 -0.000170771 0.000023833 3 6 -0.000011779 -0.000130158 -0.000024188 4 6 0.000070557 -0.000144066 0.000043815 5 6 -0.000138250 -0.000153973 -0.000037387 6 1 -0.000000006 0.000022555 0.000020602 7 1 -0.000099368 0.000270562 0.000158138 8 1 -0.000018353 -0.000055720 -0.000114809 9 1 0.000032642 0.000045943 0.000160812 10 1 0.000111486 0.000036624 -0.000138207 11 1 -0.000037739 0.000068743 -0.000142995 12 1 -0.000129945 0.000057017 0.000141987 13 1 0.000112943 0.000326702 -0.000161172 14 1 0.000029234 -0.000047375 0.000091723 15 6 -0.000045049 -0.000196213 -0.000016347 16 1 0.000005301 -0.000097410 0.000001789 17 1 -0.000126014 0.000157022 0.000114444 18 1 0.000155034 0.000178786 -0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326702 RMS 0.000116937 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197354743 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) = -235.872669898 A.U. after 8 cycles Convg = 0.4677D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17895 -10.17457 -10.17346 -10.17112 -10.16887 Alpha occ. eigenvalues -- -10.16835 -0.82752 -0.73409 -0.69834 -0.64588 Alpha occ. eigenvalues -- -0.55689 -0.54979 -0.47435 -0.45101 -0.42242 Alpha occ. eigenvalues -- -0.41178 -0.39345 -0.36715 -0.33050 -0.32632 Alpha occ. eigenvalues -- -0.32261 -0.31076 -0.30897 -0.30457 Alpha virt. eigenvalues -- 0.08390 0.10392 0.11731 0.14734 0.15431 Alpha virt. eigenvalues -- 0.16145 0.17516 0.18367 0.18638 0.19138 Alpha virt. eigenvalues -- 0.19678 0.21410 0.21634 0.25461 0.25690 Alpha virt. eigenvalues -- 0.28108 0.29976 0.31734 0.51060 0.51959 Alpha virt. eigenvalues -- 0.53798 0.55685 0.55891 0.58881 0.64338 Alpha virt. eigenvalues -- 0.65577 0.65901 0.68417 0.68878 0.71385 Alpha virt. eigenvalues -- 0.73891 0.78652 0.78904 0.83825 0.84337 Alpha virt. eigenvalues -- 0.87161 0.87686 0.88461 0.88931 0.91300 Alpha virt. eigenvalues -- 0.92037 0.92960 0.94046 0.94737 0.95298 Alpha virt. eigenvalues -- 0.97293 0.98304 1.02663 1.21558 1.30763 Alpha virt. eigenvalues -- 1.33097 1.37175 1.42713 1.61070 1.63458 Alpha virt. eigenvalues -- 1.72623 1.72869 1.77790 1.82169 1.83741 Alpha virt. eigenvalues -- 1.87793 1.89458 1.92450 1.97055 1.99849 Alpha virt. eigenvalues -- 2.00511 2.04526 2.09232 2.13539 2.16089 Alpha virt. eigenvalues -- 2.19172 2.22478 2.22553 2.30626 2.35844 Alpha virt. eigenvalues -- 2.40217 2.46974 2.50339 2.55935 2.62875 Alpha virt. eigenvalues -- 2.63992 2.67039 2.74958 2.86028 4.14112 Alpha virt. eigenvalues -- 4.23593 4.28190 4.35535 4.61727 4.62398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873653 0.393649 -0.061681 -0.059513 0.394871 0.376510 2 C 0.393649 5.052109 0.379529 -0.068973 -0.072473 -0.049484 3 C -0.061681 0.379529 5.027948 0.371987 -0.068477 -0.000241 4 C -0.059513 -0.068973 0.371987 5.021624 0.379336 -0.000381 5 C 0.394871 -0.072473 -0.068477 0.379336 5.040731 -0.048431 6 H 0.376510 -0.049484 -0.000241 -0.000381 -0.048431 0.645699 7 H -0.028958 0.362767 -0.030902 0.004988 0.006331 -0.006336 8 H -0.042335 0.370368 -0.036497 0.000788 -0.003694 0.006540 9 H 0.000270 -0.034824 0.373819 -0.032886 0.002203 0.001681 10 H 0.004335 -0.030430 0.371334 -0.032267 0.003797 -0.000062 11 H 0.000156 0.002221 -0.033576 0.376038 -0.034194 0.001680 12 H 0.004292 0.003808 -0.032984 0.373954 -0.029838 -0.000061 13 H -0.028829 0.006198 0.004919 -0.030113 0.368425 -0.006152 14 H -0.043275 -0.003889 0.000882 -0.036996 0.373034 0.006440 15 C 0.379918 -0.042376 0.004924 0.004914 -0.042076 -0.045772 16 H -0.033096 -0.006826 0.000091 0.000093 -0.006581 0.005823 17 H -0.029199 -0.003777 -0.000004 -0.000190 0.004857 -0.003220 18 H -0.028262 0.004793 -0.000181 0.000000 -0.003556 -0.003141 7 8 9 10 11 12 1 C -0.028958 -0.042335 0.000270 0.004335 0.000156 0.004292 2 C 0.362767 0.370368 -0.034824 -0.030430 0.002221 0.003808 3 C -0.030902 -0.036497 0.373819 0.371334 -0.033576 -0.032984 4 C 0.004988 0.000788 -0.032886 -0.032267 0.376038 0.373954 5 C 0.006331 -0.003694 0.002203 0.003797 -0.034194 -0.029838 6 H -0.006336 0.006540 0.001681 -0.000062 0.001680 -0.000061 7 H 0.613886 -0.039360 -0.007573 0.002661 -0.000169 -0.000116 8 H -0.039360 0.619101 0.005192 -0.008260 -0.000079 0.000135 9 H -0.007573 0.005192 0.607076 -0.039312 -0.010138 0.004013 10 H 0.002661 -0.008260 -0.039312 0.602821 0.004028 -0.008140 11 H -0.000169 -0.000079 -0.010138 0.004028 0.595449 -0.037551 12 H -0.000116 0.000135 0.004013 -0.008140 -0.037551 0.590038 13 H -0.000204 -0.000096 -0.000167 -0.000114 -0.007251 0.002453 14 H -0.000099 0.003402 -0.000080 0.000132 0.005037 -0.008000 15 C 0.000489 -0.006050 -0.000087 -0.000169 -0.000089 -0.000167 16 H -0.000248 0.006190 0.000002 -0.000001 0.000002 -0.000002 17 H 0.002214 -0.000261 -0.000005 0.000001 0.000004 0.000003 18 H -0.000141 0.000015 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.028829 -0.043275 0.379918 -0.033096 -0.029199 -0.028262 2 C 0.006198 -0.003889 -0.042376 -0.006826 -0.003777 0.004793 3 C 0.004919 0.000882 0.004924 0.000091 -0.000004 -0.000181 4 C -0.030113 -0.036996 0.004914 0.000093 -0.000190 0.000000 5 C 0.368425 0.373034 -0.042076 -0.006581 0.004857 -0.003556 6 H -0.006152 0.006440 -0.045772 0.005823 -0.003220 -0.003141 7 H -0.000204 -0.000099 0.000489 -0.000248 0.002214 -0.000141 8 H -0.000096 0.003402 -0.006050 0.006190 -0.000261 0.000015 9 H -0.000167 -0.000080 -0.000087 0.000002 -0.000005 0.000004 10 H -0.000114 0.000132 -0.000169 -0.000001 0.000001 0.000003 11 H -0.007251 0.005037 -0.000089 0.000002 0.000004 -0.000005 12 H 0.002453 -0.008000 -0.000167 -0.000002 0.000003 0.000001 13 H 0.587054 -0.036916 0.000353 -0.000243 -0.000135 0.002067 14 H -0.036916 0.610942 -0.006063 0.005997 0.000021 -0.000246 15 C 0.000353 -0.006063 5.084654 0.371967 0.368137 0.372186 16 H -0.000243 0.005997 0.371967 0.583136 -0.032464 -0.030976 17 H -0.000135 0.000021 0.368137 -0.032464 0.593517 -0.032238 18 H 0.002067 -0.000246 0.372186 -0.030976 -0.032238 0.572469 Mulliken atomic charges: 1 1 C -0.072505 2 C -0.262390 3 C -0.270889 4 C -0.272402 5 C -0.264268 6 H 0.118909 7 H 0.120770 8 H 0.124902 9 H 0.130812 10 H 0.129643 11 H 0.138437 12 H 0.138162 13 H 0.138749 14 H 0.129679 15 C -0.444692 16 H 0.137137 17 H 0.132739 18 H 0.147208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046403 2 C -0.016718 3 C -0.010434 4 C 0.004197 5 C 0.004160 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.027608 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.119778 2 C 0.091943 3 C 0.106189 4 C 0.104051 5 C 0.086470 6 H -0.077409 7 H -0.058412 8 H -0.053361 9 H -0.057798 10 H -0.058561 11 H -0.050850 12 H -0.050376 13 H -0.042383 14 H -0.048542 15 C 0.095021 16 H -0.030280 17 H -0.043617 18 H -0.031864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042370 2 C -0.019830 3 C -0.010171 4 C 0.002825 5 C -0.004454 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.010740 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0222 Y= 0.2919 Z= -0.0711 Tot= 0.3013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4483 YY= -40.0147 ZZ= -39.0332 XY= 0.0087 XZ= -0.1849 YZ= -0.0271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6163 YY= -0.1826 ZZ= 0.7989 XY= 0.0087 XZ= -0.1849 YZ= -0.0271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0524 YYY= 1.4019 ZZZ= 0.3712 XYY= 0.8694 XXY= 0.8517 XXZ= -0.1407 XZZ= -0.8647 YZZ= 0.2649 YYZ= -1.3030 XYZ= -0.0525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.5691 YYYY= -259.5316 ZZZZ= -89.9676 XXXY= 0.3662 XXXZ= -3.8511 YYYX= -0.1000 YYYZ= -0.1967 ZZZX= 1.4433 ZZZY= 0.0036 XXYY= -131.3750 XXZZ= -102.1197 YYZZ= -57.5813 XXYZ= -0.1086 YYXZ= -1.6257 ZZXY= -0.0822 N-N= 2.520197354743D+02 E-N=-1.048739711534D+03 KE= 2.334687126734D+02 Exact polarizability: 66.663 -0.041 60.784 -0.102 0.059 55.686 Approx polarizability: 80.773 -0.055 81.100 -0.078 0.086 83.503 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052631 0.000168667 0.000001851 2 6 -0.000137980 0.000153854 -0.000037259 3 6 0.000070433 0.000144200 0.000043606 4 6 -0.000011681 0.000130156 -0.000023877 5 6 0.000036452 0.000170607 0.000023676 6 1 0.000000005 -0.000022576 0.000020510 7 1 0.000113035 -0.000326726 -0.000161090 8 1 0.000029183 0.000047408 0.000091540 9 1 -0.000037686 -0.000068694 -0.000142844 10 1 -0.000130036 -0.000057114 0.000142061 11 1 0.000032877 -0.000046023 0.000160719 12 1 0.000111261 -0.000036521 -0.000138344 13 1 -0.000099298 -0.000270420 0.000158264 14 1 -0.000018468 0.000055656 -0.000114856 15 6 -0.000045070 0.000194158 -0.000016324 16 1 0.000005311 0.000097582 0.000001710 17 1 0.000154682 -0.000178035 -0.000123553 18 1 -0.000125652 -0.000156179 0.000114210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326726 RMS 0.000116794 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197354944 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) = -235.872713794 A.U. after 8 cycles Convg = 0.5698D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17830 -10.17286 -10.17269 -10.17125 -10.17124 Alpha occ. eigenvalues -- -10.16903 -0.82745 -0.73398 -0.69855 -0.64592 Alpha occ. eigenvalues -- -0.55682 -0.54988 -0.47402 -0.45129 -0.42208 Alpha occ. eigenvalues -- -0.41202 -0.39356 -0.36762 -0.33032 -0.32645 Alpha occ. eigenvalues -- -0.32254 -0.30981 -0.30977 -0.30475 Alpha virt. eigenvalues -- 0.08483 0.10298 0.11744 0.14666 0.15411 Alpha virt. eigenvalues -- 0.16160 0.17658 0.18391 0.18694 0.19040 Alpha virt. eigenvalues -- 0.19634 0.21410 0.21643 0.25454 0.25650 Alpha virt. eigenvalues -- 0.28082 0.29973 0.31728 0.51052 0.51967 Alpha virt. eigenvalues -- 0.53760 0.55705 0.55884 0.58882 0.64335 Alpha virt. eigenvalues -- 0.65596 0.65871 0.68429 0.68902 0.71419 Alpha virt. eigenvalues -- 0.73891 0.78574 0.78883 0.83885 0.84324 Alpha virt. eigenvalues -- 0.87216 0.87690 0.88482 0.88941 0.91271 Alpha virt. eigenvalues -- 0.92066 0.92855 0.94075 0.94775 0.95267 Alpha virt. eigenvalues -- 0.97229 0.98240 1.02708 1.21562 1.30784 Alpha virt. eigenvalues -- 1.33097 1.37157 1.42695 1.61082 1.63467 Alpha virt. eigenvalues -- 1.72608 1.72936 1.77790 1.82176 1.83710 Alpha virt. eigenvalues -- 1.87790 1.89450 1.92476 1.97065 1.99854 Alpha virt. eigenvalues -- 2.00495 2.04542 2.09226 2.13535 2.16079 Alpha virt. eigenvalues -- 2.19165 2.22470 2.22536 2.30608 2.35839 Alpha virt. eigenvalues -- 2.40216 2.46972 2.50359 2.55940 2.62878 Alpha virt. eigenvalues -- 2.63997 2.67030 2.74973 2.86028 4.14113 Alpha virt. eigenvalues -- 4.23600 4.28166 4.35527 4.61739 4.62406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871365 0.394436 -0.060262 -0.060270 0.394451 0.379095 2 C 0.394436 5.047191 0.379449 -0.068842 -0.073110 -0.048239 3 C -0.060262 0.379449 5.024209 0.372618 -0.068841 -0.000351 4 C -0.060270 -0.068842 0.372618 5.024239 0.379428 -0.000350 5 C 0.394451 -0.073110 -0.068841 0.379428 5.047194 -0.048232 6 H 0.379095 -0.048239 -0.000351 -0.000350 -0.048232 0.631510 7 H -0.028387 0.366715 -0.030051 0.004874 0.006247 -0.006134 8 H -0.043349 0.369168 -0.037372 0.000899 -0.003867 0.006479 9 H 0.000180 -0.033878 0.376849 -0.032696 0.002149 0.001624 10 H 0.004356 -0.030696 0.370985 -0.033188 0.003915 -0.000059 11 H 0.000186 0.002154 -0.032689 0.376844 -0.033868 0.001620 12 H 0.004354 0.003912 -0.033192 0.370993 -0.030700 -0.000059 13 H -0.028386 0.006247 0.004872 -0.030052 0.366716 -0.006136 14 H -0.043350 -0.003864 0.000902 -0.037367 0.369171 0.006479 15 C 0.379440 -0.042234 0.004930 0.004931 -0.042238 -0.044957 16 H -0.033529 -0.006904 0.000091 0.000091 -0.006904 0.005821 17 H -0.028452 -0.003570 -0.000003 -0.000183 0.004800 -0.003165 18 H -0.028453 0.004800 -0.000183 -0.000004 -0.003570 -0.003165 7 8 9 10 11 12 1 C -0.028387 -0.043349 0.000180 0.004356 0.000186 0.004354 2 C 0.366715 0.369168 -0.033878 -0.030696 0.002154 0.003912 3 C -0.030051 -0.037372 0.376849 0.370985 -0.032689 -0.033192 4 C 0.004874 0.000899 -0.032696 -0.033188 0.376844 0.370993 5 C 0.006247 -0.003867 0.002149 0.003915 -0.033868 -0.030700 6 H -0.006134 0.006479 0.001624 -0.000059 0.001620 -0.000059 7 H 0.594888 -0.038667 -0.007289 0.002568 -0.000163 -0.000116 8 H -0.038667 0.627758 0.005122 -0.008311 -0.000080 0.000137 9 H -0.007289 0.005122 0.590154 -0.038255 -0.009869 0.004010 10 H 0.002568 -0.008311 -0.038255 0.605534 0.004008 -0.008314 11 H -0.000163 -0.000080 -0.009869 0.004008 0.590144 -0.038256 12 H -0.000116 0.000137 0.004010 -0.008314 -0.038256 0.605540 13 H -0.000200 -0.000101 -0.000163 -0.000116 -0.007292 0.002572 14 H -0.000101 0.003519 -0.000080 0.000136 0.005120 -0.008317 15 C 0.000438 -0.006240 -0.000086 -0.000172 -0.000086 -0.000172 16 H -0.000247 0.006284 0.000002 -0.000001 0.000002 -0.000001 17 H 0.002112 -0.000253 -0.000005 0.000001 0.000004 0.000003 18 H -0.000135 0.000015 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.028386 -0.043350 0.379440 -0.033529 -0.028452 -0.028453 2 C 0.006247 -0.003864 -0.042234 -0.006904 -0.003570 0.004800 3 C 0.004872 0.000902 0.004930 0.000091 -0.000003 -0.000183 4 C -0.030052 -0.037367 0.004931 0.000091 -0.000183 -0.000004 5 C 0.366716 0.369171 -0.042238 -0.006904 0.004800 -0.003570 6 H -0.006136 0.006479 -0.044957 0.005821 -0.003165 -0.003165 7 H -0.000200 -0.000101 0.000438 -0.000247 0.002112 -0.000135 8 H -0.000101 0.003519 -0.006240 0.006284 -0.000253 0.000015 9 H -0.000163 -0.000080 -0.000086 0.000002 -0.000005 0.000004 10 H -0.000116 0.000136 -0.000172 -0.000001 0.000001 0.000003 11 H -0.007292 0.005120 -0.000086 0.000002 0.000004 -0.000005 12 H 0.002572 -0.008317 -0.000172 -0.000001 0.000003 0.000001 13 H 0.594882 -0.038667 0.000440 -0.000247 -0.000135 0.002111 14 H -0.038667 0.627747 -0.006242 0.006286 0.000015 -0.000253 15 C 0.000440 -0.006242 5.085574 0.369453 0.371061 0.371062 16 H -0.000247 0.006286 0.369453 0.595836 -0.032286 -0.032286 17 H -0.000135 0.000015 0.371061 -0.032286 0.578450 -0.031530 18 H 0.002111 -0.000253 0.371062 -0.032286 -0.031530 0.578447 Mulliken atomic charges: 1 1 C -0.073426 2 C -0.262732 3 C -0.271962 4 C -0.271966 5 C -0.262740 6 H 0.128217 7 H 0.133649 8 H 0.118858 9 H 0.142226 10 H 0.127605 11 H 0.142226 12 H 0.127607 13 H 0.133655 14 H 0.118865 15 C -0.444900 16 H 0.128540 17 H 0.143137 18 H 0.143140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054791 2 C -0.010224 3 C -0.002131 4 C -0.002133 5 C -0.010220 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.030083 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.116040 2 C 0.090701 3 C 0.104777 4 C 0.104762 5 C 0.090701 6 H -0.069747 7 H -0.047878 8 H -0.057278 9 H -0.048598 10 H -0.059085 11 H -0.048599 12 H -0.059090 13 H -0.047879 14 H -0.057277 15 C 0.095889 16 H -0.036844 17 H -0.035299 18 H -0.035297 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046293 2 C -0.014455 3 C -0.002907 4 C -0.002926 5 C -0.014454 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.011550 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0216 Y= 0.0000 Z= -0.3388 Tot= 0.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4427 YY= -39.9879 ZZ= -39.0586 XY= 0.0000 XZ= -0.1752 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6130 YY= -0.1582 ZZ= 0.7712 XY= 0.0000 XZ= -0.1752 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9383 YYY= -0.0005 ZZZ= -0.3804 XYY= 0.9212 XXY= -0.0002 XXZ= -0.9202 XZZ= -0.9568 YZZ= 0.0006 YYZ= -1.7379 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.4852 YYYY= -259.1667 ZZZZ= -90.0452 XXXY= 0.0005 XXXZ= -3.8336 YYYX= -0.0008 YYYZ= -0.0012 ZZZX= 1.3813 ZZZY= 0.0011 XXYY= -131.2654 XXZZ= -102.2186 YYZZ= -57.6908 XXYZ= -0.0018 YYXZ= -1.4312 ZZXY= -0.0001 N-N= 2.520197354944D+02 E-N=-1.048738606016D+03 KE= 2.334684176813D+02 Exact polarizability: 66.678 0.000 60.721 -0.136 0.000 55.729 Approx polarizability: 80.795 0.000 81.013 -0.119 0.000 83.586 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022290 0.000000169 -0.000245213 2 6 -0.000074352 -0.000138484 -0.000326576 3 6 0.000077201 0.000012411 -0.000296834 4 6 0.000077185 -0.000012276 -0.000296567 5 6 -0.000074648 0.000138279 -0.000326717 6 1 0.000070122 0.000000034 0.000379628 7 1 -0.000028923 0.000093794 -0.000020417 8 1 0.000096552 -0.000002895 0.000303590 9 1 0.000091691 0.000077606 0.000215623 10 1 -0.000144205 -0.000097088 0.000098465 11 1 0.000091907 -0.000077676 0.000215234 12 1 -0.000144278 0.000097105 0.000098647 13 1 -0.000028959 -0.000093824 -0.000020298 14 1 0.000096558 0.000002986 0.000303555 15 6 0.000004054 -0.000001028 -0.000280491 16 1 -0.000033638 0.000000126 0.000319476 17 1 -0.000027156 0.000112685 -0.000060439 18 1 -0.000026819 -0.000111924 -0.000060667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379628 RMS 0.000155239 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0197354944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 The nuclear repulsion energy is now 252.0197354944 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) = -235.872607807 A.U. after 8 cycles Convg = 0.5697D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17960 -10.17300 -10.17283 -10.17057 -10.17056 Alpha occ. eigenvalues -- -10.16870 -0.82755 -0.73418 -0.69816 -0.64581 Alpha occ. eigenvalues -- -0.55675 -0.54995 -0.47458 -0.45064 -0.42269 Alpha occ. eigenvalues -- -0.41164 -0.39337 -0.36663 -0.33008 -0.32675 Alpha occ. eigenvalues -- -0.32263 -0.31002 -0.30994 -0.30464 Alpha virt. eigenvalues -- 0.08295 0.10546 0.11727 0.14755 0.15452 Alpha virt. eigenvalues -- 0.16131 0.17493 0.18392 0.18538 0.19107 Alpha virt. eigenvalues -- 0.19735 0.21467 0.21575 0.25516 0.25652 Alpha virt. eigenvalues -- 0.28137 0.29972 0.31736 0.51071 0.51970 Alpha virt. eigenvalues -- 0.53821 0.55677 0.55903 0.58881 0.64358 Alpha virt. eigenvalues -- 0.65592 0.65877 0.68393 0.68853 0.71342 Alpha virt. eigenvalues -- 0.73892 0.78736 0.78922 0.83772 0.84357 Alpha virt. eigenvalues -- 0.87244 0.87595 0.88446 0.88877 0.91317 Alpha virt. eigenvalues -- 0.92035 0.93017 0.94076 0.94846 0.95182 Alpha virt. eigenvalues -- 0.97326 0.98339 1.02619 1.21554 1.30743 Alpha virt. eigenvalues -- 1.33097 1.37193 1.42729 1.61062 1.63446 Alpha virt. eigenvalues -- 1.72644 1.72797 1.77790 1.82162 1.83772 Alpha virt. eigenvalues -- 1.87798 1.89465 1.92423 1.97047 1.99866 Alpha virt. eigenvalues -- 2.00504 2.04507 2.09241 2.13541 2.16100 Alpha virt. eigenvalues -- 2.19176 2.22485 2.22568 2.30644 2.35847 Alpha virt. eigenvalues -- 2.40220 2.46975 2.50321 2.55925 2.62880 Alpha virt. eigenvalues -- 2.63979 2.67046 2.74943 2.86024 4.14116 Alpha virt. eigenvalues -- 4.23588 4.28212 4.35542 4.61753 4.62349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875716 0.394286 -0.060930 -0.060936 0.394300 0.373700 2 C 0.394286 5.045330 0.379510 -0.068620 -0.071851 -0.049693 3 C -0.060930 0.379510 5.025021 0.371721 -0.068620 -0.000268 4 C -0.060936 -0.068620 0.371721 5.025048 0.379491 -0.000267 5 C 0.394300 -0.071851 -0.068620 0.379491 5.045337 -0.049686 6 H 0.373700 -0.049693 -0.000268 -0.000267 -0.049686 0.660222 7 H -0.029417 0.364709 -0.030965 0.005035 0.006283 -0.006353 8 H -0.042262 0.374062 -0.036132 0.000771 -0.003728 0.006499 9 H 0.000238 -0.035157 0.372914 -0.033784 0.002272 0.001744 10 H 0.004273 -0.029566 0.374264 -0.032076 0.003695 -0.000065 11 H 0.000245 0.002277 -0.033778 0.372911 -0.035146 0.001739 12 H 0.004270 0.003691 -0.032079 0.374274 -0.029570 -0.000065 13 H -0.029416 0.006283 0.005034 -0.030967 0.364708 -0.006355 14 H -0.042263 -0.003725 0.000774 -0.036127 0.374064 0.006499 15 C 0.380409 -0.042206 0.004905 0.004906 -0.042210 -0.046590 16 H -0.032661 -0.006508 0.000093 0.000093 -0.006508 0.005825 17 H -0.029007 -0.003762 -0.000001 -0.000188 0.004851 -0.003196 18 H -0.029008 0.004851 -0.000188 -0.000001 -0.003761 -0.003196 7 8 9 10 11 12 1 C -0.029417 -0.042262 0.000238 0.004273 0.000245 0.004270 2 C 0.364709 0.374062 -0.035157 -0.029566 0.002277 0.003691 3 C -0.030965 -0.036132 0.372914 0.374264 -0.033778 -0.032079 4 C 0.005035 0.000771 -0.033784 -0.032076 0.372911 0.374274 5 C 0.006283 -0.003728 0.002272 0.003695 -0.035146 -0.029570 6 H -0.006353 0.006499 0.001744 -0.000065 0.001739 -0.000065 7 H 0.605743 -0.037587 -0.007533 0.002539 -0.000174 -0.000114 8 H -0.037587 0.602521 0.005107 -0.007945 -0.000079 0.000131 9 H -0.007533 0.005107 0.612531 -0.038588 -0.010410 0.004031 10 H 0.002539 -0.007945 -0.038588 0.587368 0.004029 -0.007966 11 H -0.000174 -0.000079 -0.010410 0.004029 0.612512 -0.038588 12 H -0.000114 0.000131 0.004031 -0.007966 -0.038588 0.587362 13 H -0.000208 -0.000094 -0.000174 -0.000114 -0.007536 0.002542 14 H -0.000094 0.003287 -0.000079 0.000130 0.005106 -0.007951 15 C 0.000399 -0.005876 -0.000090 -0.000164 -0.000090 -0.000164 16 H -0.000244 0.005905 0.000002 -0.000001 0.000002 -0.000002 17 H 0.002167 -0.000254 -0.000005 0.000001 0.000004 0.000003 18 H -0.000141 0.000021 0.000004 0.000003 -0.000005 0.000001 13 14 15 16 17 18 1 C -0.029416 -0.042263 0.380409 -0.032661 -0.029007 -0.029008 2 C 0.006283 -0.003725 -0.042206 -0.006508 -0.003762 0.004851 3 C 0.005034 0.000774 0.004905 0.000093 -0.000001 -0.000188 4 C -0.030967 -0.036127 0.004906 0.000093 -0.000188 -0.000001 5 C 0.364708 0.374064 -0.042210 -0.006508 0.004851 -0.003761 6 H -0.006355 0.006499 -0.046590 0.005825 -0.003196 -0.003196 7 H -0.000208 -0.000094 0.000399 -0.000244 0.002167 -0.000141 8 H -0.000094 0.003287 -0.005876 0.005905 -0.000254 0.000021 9 H -0.000174 -0.000079 -0.000090 0.000002 -0.000005 0.000004 10 H -0.000114 0.000130 -0.000164 -0.000001 0.000001 0.000003 11 H -0.007536 0.005106 -0.000090 0.000002 0.000004 -0.000005 12 H 0.002542 -0.007951 -0.000164 -0.000002 0.000003 0.000001 13 H 0.605747 -0.037588 0.000400 -0.000244 -0.000141 0.002167 14 H -0.037588 0.602515 -0.005878 0.005907 0.000021 -0.000254 15 C 0.000400 -0.005878 5.083708 0.374269 0.369382 0.369383 16 H -0.000244 0.005907 0.374269 0.570703 -0.031148 -0.031149 17 H -0.000141 0.000021 0.369382 -0.031148 0.587379 -0.032957 18 H 0.002167 -0.000254 0.369383 -0.031149 -0.032957 0.587380 Mulliken atomic charges: 1 1 C -0.071537 2 C -0.263911 3 C -0.271277 4 C -0.271283 5 C -0.263919 6 H 0.109505 7 H 0.125955 8 H 0.135652 9 H 0.126976 10 H 0.140184 11 H 0.126981 12 H 0.140193 13 H 0.125954 14 H 0.135656 15 C -0.444493 16 H 0.145665 17 H 0.136849 18 H 0.136849 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037968 2 C -0.002305 3 C -0.004117 4 C -0.004108 5 C -0.002309 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.025129 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.123576 2 C 0.087691 3 C 0.105519 4 C 0.105501 5 C 0.087694 6 H -0.085151 7 H -0.052829 8 H -0.044677 9 H -0.060087 10 H -0.049856 11 H -0.060083 12 H -0.049854 13 H -0.052834 14 H -0.044679 15 C 0.094116 16 H -0.023771 17 H -0.040139 18 H -0.040139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038425 2 C -0.009815 3 C -0.004424 4 C -0.004435 5 C -0.009819 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.009932 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 642.9908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0225 Y= 0.0000 Z= 0.1961 Tot= 0.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4538 YY= -40.0383 ZZ= -39.0107 XY= 0.0000 XZ= -0.1960 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6195 YY= -0.2041 ZZ= 0.8236 XY= 0.0000 XZ= -0.1960 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1610 YYY= -0.0006 ZZZ= 1.1218 XYY= 0.8201 XXY= -0.0002 XXZ= 0.6369 XZZ= -0.7732 YZZ= 0.0007 YYZ= -0.8706 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.6451 YYYY= -259.8629 ZZZZ= -89.9079 XXXY= 0.0008 XXXZ= -3.8789 YYYX= -0.0006 YYYZ= -0.0009 ZZZX= 1.5008 ZZZY= 0.0009 XXYY= -131.4794 XXZZ= -102.0282 YYZZ= -57.4735 XXYZ= -0.0016 YYXZ= -1.8231 ZZXY= -0.0003 N-N= 2.520197354944D+02 E-N=-1.048740691715D+03 KE= 2.334689535668D+02 Exact polarizability: 66.647 0.000 60.839 -0.067 0.000 55.645 Approx polarizability: 80.747 0.000 81.171 -0.034 0.000 83.427 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119534 0.000000237 0.000281679 2 6 -0.000024424 0.000110901 0.000286589 3 6 -0.000011793 0.000016682 0.000324300 4 6 -0.000011546 -0.000016685 0.000324514 5 6 -0.000024632 -0.000110996 0.000286460 6 1 -0.000068171 -0.000000056 -0.000368148 7 1 0.000039215 -0.000122892 0.000021502 8 1 -0.000085118 -0.000002788 -0.000306390 9 1 -0.000099372 -0.000098086 -0.000210841 10 1 0.000124181 0.000081367 -0.000088148 11 1 -0.000099404 0.000098118 -0.000210677 12 1 0.000124110 -0.000081369 -0.000088524 13 1 0.000039234 0.000123053 0.000021423 14 1 -0.000085186 0.000002664 -0.000306233 15 6 -0.000084913 -0.000001033 0.000222265 16 1 0.000045669 0.000000046 -0.000292804 17 1 0.000051120 -0.000119324 0.000051675 18 1 0.000051496 0.000120160 0.000051358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368148 RMS 0.000151703 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.6516860400D-04 Isotropic polarizability= 61.04 Bohr**3. 1 2 3 1 0.666645D+02 2 0.256771D-04 0.607813D+02 3 -0.101728D+00 0.993413D-05 0.556859D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.3507365269D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 5.0178803644D-04 Max difference in off-diagonal hyperpolarizabilities= 6.4186990934D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.690169D+00 K= 2 block: 1 2 1 -0.774305D-02 2 0.218088D+02 -0.185952D-01 K= 3 block: 1 2 3 1 0.830773D+01 2 0.112773D-01 -0.313793D+02 3 -0.183459D+02 0.193460D-01 0.222412D+02 Full mass-weighted force constant matrix: Low frequencies --- -15.3741 -0.0005 -0.0004 0.0006 10.5120 14.0260 Low frequencies --- 28.6592 177.3158 234.3426 Diagonal vibrational polarizability: 0.4634344 0.6157978 0.7972755 Diagonal vibrational hyperpolarizability: 3.1004190 0.0011068 -2.8397950 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.5965 177.2900 234.3357 Red. masses -- 1.5506 2.1072 1.0333 Frc consts -- 0.0007 0.0390 0.0334 IR Inten -- 0.0000 0.0101 0.0004 Raman Activ -- 0.0019 0.0535 0.0058 Depolar (P) -- 0.7500 0.0857 0.7500 Depolar (U) -- 0.8571 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.03 0.00 0.08 0.00 -0.02 0.00 2 6 0.01 -0.02 -0.08 -0.01 0.03 0.15 -0.01 0.00 0.03 3 6 -0.02 0.01 0.13 0.01 0.00 -0.09 0.00 0.00 0.01 4 6 0.02 0.01 -0.13 0.01 0.00 -0.09 0.00 0.00 -0.01 5 6 -0.01 -0.02 0.08 -0.01 -0.03 0.15 0.01 0.00 -0.03 6 1 0.00 0.11 0.00 -0.17 0.00 0.09 0.00 -0.03 0.00 7 1 -0.04 0.04 -0.22 0.06 -0.03 0.30 -0.01 -0.02 0.07 8 1 0.12 -0.16 -0.12 -0.13 0.18 0.20 -0.02 0.05 0.04 9 1 -0.26 -0.16 0.29 0.19 0.00 -0.17 0.01 0.00 0.00 10 1 0.15 0.17 0.35 -0.13 -0.01 -0.21 -0.02 0.01 0.00 11 1 0.26 -0.16 -0.29 0.19 0.00 -0.17 -0.01 0.00 0.00 12 1 -0.15 0.17 -0.36 -0.13 0.01 -0.21 0.02 0.01 0.00 13 1 0.04 0.04 0.22 0.06 0.03 0.30 0.01 -0.02 -0.07 14 1 -0.12 -0.16 0.12 -0.13 -0.18 0.20 0.02 0.05 -0.04 15 6 0.00 0.00 0.00 0.04 0.00 -0.16 0.00 0.00 0.00 16 1 0.00 -0.07 0.00 0.24 0.00 -0.18 0.00 -0.56 0.00 17 1 0.00 0.03 -0.06 -0.04 0.00 -0.26 0.15 0.29 -0.47 18 1 0.00 0.03 0.06 -0.04 0.00 -0.26 -0.15 0.29 0.47 4 5 6 A A A Frequencies -- 302.1833 428.0689 530.1609 Red. masses -- 2.3111 1.8415 2.8950 Frc consts -- 0.1243 0.1988 0.4794 IR Inten -- 0.0414 0.1792 0.5698 Raman Activ -- 0.1661 0.3495 3.9288 Depolar (P) -- 0.7500 0.0337 0.2911 Depolar (U) -- 0.8571 0.0652 0.4510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.02 0.00 0.20 -0.15 0.00 0.06 2 6 0.08 0.11 0.00 -0.04 -0.08 -0.03 0.07 -0.11 0.03 3 6 0.06 -0.05 0.01 -0.03 0.00 -0.01 0.14 -0.02 -0.01 4 6 -0.06 -0.05 -0.01 -0.03 0.00 -0.01 0.14 0.02 -0.01 5 6 -0.08 0.11 0.00 -0.04 0.08 -0.03 0.07 0.11 0.03 6 1 0.00 0.17 0.00 0.03 0.00 0.19 -0.29 0.00 0.07 7 1 0.19 0.12 0.04 -0.06 0.07 -0.32 0.11 0.03 -0.22 8 1 0.11 0.17 0.01 -0.08 -0.43 -0.07 0.14 -0.32 -0.02 9 1 0.09 -0.10 0.02 -0.07 0.01 0.00 0.25 0.05 -0.08 10 1 0.11 -0.09 0.02 -0.03 0.02 0.00 0.01 -0.02 -0.12 11 1 -0.09 -0.10 -0.02 -0.07 -0.01 0.00 0.24 -0.05 -0.08 12 1 -0.11 -0.09 -0.02 -0.03 -0.02 0.00 0.01 0.02 -0.12 13 1 -0.19 0.12 -0.04 -0.06 -0.07 -0.32 0.11 -0.03 -0.22 14 1 -0.11 0.17 -0.01 -0.08 0.43 -0.07 0.14 0.32 -0.02 15 6 0.00 -0.21 0.00 0.12 0.00 -0.03 -0.26 0.00 -0.03 16 1 0.00 -0.40 0.00 0.42 0.00 -0.06 -0.29 0.00 -0.02 17 1 -0.29 -0.34 -0.11 0.02 0.00 -0.19 -0.25 0.00 -0.01 18 1 0.29 -0.34 0.11 0.02 0.00 -0.19 -0.25 0.00 -0.01 7 8 9 A A A Frequencies -- 629.8588 762.7823 821.6272 Red. masses -- 2.5877 1.2438 1.6225 Frc consts -- 0.6049 0.4264 0.6453 IR Inten -- 0.3680 0.6716 0.2443 Raman Activ -- 1.9765 1.6501 1.3859 Depolar (P) -- 0.7500 0.1942 0.7500 Depolar (U) -- 0.8571 0.3252 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 0.00 -0.08 0.00 -0.11 0.00 2 6 0.13 -0.07 0.05 -0.03 -0.02 0.02 0.06 -0.01 -0.08 3 6 0.15 0.14 0.04 -0.02 0.01 0.06 0.07 0.06 -0.05 4 6 -0.15 0.14 -0.04 -0.02 -0.01 0.06 -0.07 0.06 0.05 5 6 -0.13 -0.07 -0.05 -0.03 0.02 0.02 -0.06 -0.01 0.08 6 1 0.00 -0.18 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 7 1 -0.09 0.01 -0.22 -0.18 -0.01 -0.08 0.09 -0.21 0.29 8 1 0.28 -0.34 -0.02 0.12 -0.10 -0.03 -0.11 0.36 0.01 9 1 0.35 0.13 -0.04 0.31 0.27 -0.17 -0.20 0.02 0.07 10 1 0.02 0.06 -0.11 -0.25 -0.26 -0.27 0.32 0.04 0.14 11 1 -0.35 0.13 0.04 0.31 -0.27 -0.17 0.20 0.02 -0.07 12 1 -0.02 0.06 0.11 -0.25 0.26 -0.27 -0.32 0.04 -0.14 13 1 0.09 0.01 0.22 -0.18 0.01 -0.08 -0.09 -0.21 -0.29 14 1 -0.28 -0.34 0.02 0.12 0.10 -0.03 0.11 0.36 -0.01 15 6 0.00 -0.02 0.00 0.06 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 -0.05 0.00 -0.07 0.00 0.01 0.00 0.06 0.00 17 1 -0.01 -0.02 -0.01 0.11 0.00 0.07 0.14 0.04 0.05 18 1 0.01 -0.02 0.01 0.11 0.00 0.07 -0.14 0.04 -0.05 10 11 12 A A A Frequencies -- 855.5085 894.0878 921.8684 Red. masses -- 2.5483 2.5258 1.9254 Frc consts -- 1.0989 1.1896 0.9641 IR Inten -- 0.8226 0.8493 0.1650 Raman Activ -- 12.8377 7.6910 0.4124 Depolar (P) -- 0.1211 0.0614 0.7500 Depolar (U) -- 0.2160 0.1156 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.01 0.00 -0.03 0.00 -0.10 0.00 2 6 0.01 0.22 -0.06 -0.11 0.01 0.02 -0.08 0.13 -0.02 3 6 0.02 0.08 0.04 0.13 0.19 -0.02 0.07 -0.04 0.03 4 6 0.02 -0.08 0.04 0.13 -0.19 -0.02 -0.07 -0.04 -0.03 5 6 0.01 -0.22 -0.06 -0.11 -0.01 0.02 0.08 0.13 0.02 6 1 0.21 0.00 0.10 -0.07 0.00 -0.03 0.00 -0.11 0.00 7 1 0.00 0.29 -0.19 -0.42 -0.05 -0.02 -0.20 0.18 -0.17 8 1 0.04 0.07 -0.08 -0.12 -0.08 0.01 0.02 -0.04 -0.07 9 1 0.15 0.20 -0.07 0.03 0.07 0.08 0.19 -0.12 0.01 10 1 0.04 -0.18 -0.09 0.09 0.43 0.07 0.13 -0.18 0.00 11 1 0.15 -0.20 -0.07 0.03 -0.07 0.08 -0.19 -0.12 -0.01 12 1 0.04 0.18 -0.09 0.09 -0.43 0.07 -0.13 -0.18 0.00 13 1 0.00 -0.29 -0.18 -0.42 0.05 -0.02 0.20 0.18 0.17 14 1 0.04 -0.07 -0.08 -0.12 0.08 0.01 -0.02 -0.04 0.07 15 6 -0.10 0.00 0.03 0.02 0.00 -0.02 0.00 -0.09 0.00 16 1 0.31 0.00 -0.01 -0.11 0.00 0.00 0.00 0.18 0.00 17 1 -0.26 0.02 -0.22 0.07 -0.01 0.07 0.45 0.14 0.09 18 1 -0.26 -0.02 -0.22 0.07 0.01 0.07 -0.45 0.14 -0.09 13 14 15 A A A Frequencies -- 937.9460 989.0938 1002.1378 Red. masses -- 1.5117 1.2664 1.6820 Frc consts -- 0.7836 0.7300 0.9953 IR Inten -- 0.0515 0.3528 2.1677 Raman Activ -- 1.8262 1.5021 5.3245 Depolar (P) -- 0.7342 0.7500 0.7500 Depolar (U) -- 0.8468 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.04 0.00 2 6 0.06 0.09 0.07 -0.04 -0.03 -0.05 0.11 0.02 -0.02 3 6 -0.07 0.02 -0.03 0.02 0.00 0.08 -0.11 0.00 0.03 4 6 -0.07 -0.02 -0.03 -0.02 0.00 -0.08 0.11 0.00 -0.03 5 6 0.06 -0.09 0.07 0.04 -0.03 0.05 -0.11 0.02 0.02 6 1 -0.33 0.00 0.01 0.00 0.50 0.00 0.00 0.09 0.00 7 1 0.02 0.25 -0.26 -0.28 -0.22 0.18 0.27 0.06 -0.01 8 1 0.17 -0.24 0.00 0.19 0.24 -0.06 0.28 0.11 -0.04 9 1 0.01 -0.21 0.02 0.26 0.01 -0.03 -0.01 0.11 -0.06 10 1 -0.07 0.14 0.02 -0.16 -0.06 -0.10 -0.31 0.08 -0.09 11 1 0.01 0.21 0.02 -0.26 0.01 0.03 0.01 0.12 0.06 12 1 -0.07 -0.14 0.02 0.16 -0.06 0.10 0.31 0.08 0.09 13 1 0.02 -0.25 -0.26 0.28 -0.22 -0.18 -0.27 0.06 0.01 14 1 0.17 0.24 0.00 -0.19 0.24 0.06 -0.28 0.11 0.04 15 6 0.03 0.00 -0.05 0.00 0.01 0.00 0.00 -0.09 0.00 16 1 -0.38 0.00 -0.01 0.00 0.01 0.00 0.00 0.16 0.00 17 1 0.17 -0.03 0.20 -0.02 -0.01 0.01 0.38 0.10 0.08 18 1 0.17 0.03 0.20 0.02 -0.01 -0.01 -0.38 0.10 -0.08 16 17 18 A A A Frequencies -- 1026.6190 1055.6698 1109.0652 Red. masses -- 1.7219 1.6741 2.1495 Frc consts -- 1.0692 1.0992 1.5578 IR Inten -- 0.5935 0.3311 0.1016 Raman Activ -- 1.4533 2.0490 8.0752 Depolar (P) -- 0.2803 0.7443 0.7495 Depolar (U) -- 0.4378 0.8534 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.04 0.00 -0.07 0.26 0.00 0.04 2 6 0.08 -0.05 0.04 -0.08 0.04 0.03 -0.02 0.01 0.03 3 6 -0.08 0.08 -0.01 0.05 -0.12 -0.01 -0.01 -0.05 -0.01 4 6 -0.08 -0.08 -0.01 0.05 0.12 -0.01 -0.01 0.05 -0.01 5 6 0.08 0.05 0.04 -0.08 -0.04 0.03 -0.02 -0.01 0.03 6 1 0.41 0.00 -0.06 0.15 0.00 -0.08 0.34 0.00 0.04 7 1 -0.07 -0.09 0.03 -0.27 0.06 -0.10 -0.32 -0.07 0.02 8 1 0.29 -0.02 0.00 0.21 -0.05 -0.05 -0.19 -0.18 0.05 9 1 0.02 -0.09 0.01 0.22 -0.44 0.05 -0.01 -0.09 0.01 10 1 -0.26 0.30 -0.04 0.02 0.04 0.04 0.16 -0.24 0.03 11 1 0.02 0.09 0.01 0.22 0.44 0.05 -0.01 0.09 0.01 12 1 -0.26 -0.30 -0.04 0.02 -0.04 0.04 0.16 0.24 0.03 13 1 -0.07 0.09 0.03 -0.27 -0.06 -0.10 -0.32 0.07 0.02 14 1 0.29 0.02 0.00 0.21 0.05 -0.05 -0.19 0.18 0.05 15 6 -0.09 0.00 0.04 0.02 0.00 0.06 -0.13 0.00 -0.11 16 1 0.25 0.00 0.00 0.31 0.00 0.03 -0.46 0.00 -0.08 17 1 -0.21 0.03 -0.19 -0.06 0.03 -0.12 -0.09 -0.04 0.05 18 1 -0.21 -0.03 -0.19 -0.06 -0.03 -0.12 -0.09 0.04 0.05 19 20 21 A A A Frequencies -- 1168.2051 1216.5351 1228.6183 Red. masses -- 2.0413 1.4766 1.3657 Frc consts -- 1.6413 1.2875 1.2146 IR Inten -- 0.8771 0.3710 0.2574 Raman Activ -- 2.9081 1.6700 15.0847 Depolar (P) -- 0.7500 0.7500 0.7226 Depolar (U) -- 0.8571 0.8571 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.00 0.00 0.05 0.00 0.05 2 6 -0.06 -0.09 0.06 -0.04 -0.02 -0.06 -0.06 0.01 -0.04 3 6 0.07 0.01 -0.03 0.03 0.01 0.12 0.03 -0.05 0.05 4 6 -0.07 0.01 0.03 -0.03 0.01 -0.12 0.03 0.05 0.05 5 6 0.06 -0.09 -0.06 0.04 -0.02 0.06 -0.06 -0.01 -0.04 6 1 0.00 0.46 0.00 0.00 -0.27 0.00 0.28 0.00 0.04 7 1 0.19 0.01 0.00 0.45 0.06 0.02 0.31 0.10 -0.01 8 1 -0.18 -0.13 0.08 -0.34 0.05 0.01 -0.05 0.09 -0.03 9 1 -0.03 -0.05 0.04 0.15 0.23 -0.02 0.13 -0.03 0.00 10 1 0.01 0.21 0.03 -0.10 -0.15 -0.08 -0.36 0.37 -0.05 11 1 0.03 -0.05 -0.04 -0.15 0.23 0.02 0.13 0.03 0.00 12 1 -0.02 0.21 -0.03 0.10 -0.15 0.08 -0.36 -0.37 -0.05 13 1 -0.19 0.01 0.00 -0.45 0.06 -0.02 0.31 -0.10 -0.01 14 1 0.18 -0.13 -0.08 0.34 0.05 -0.01 -0.05 -0.09 -0.03 15 6 0.00 -0.11 0.00 0.00 0.01 0.00 -0.01 0.00 -0.06 16 1 0.00 0.23 0.00 0.00 -0.03 0.00 -0.24 0.00 -0.04 17 1 0.40 0.11 0.05 -0.03 -0.01 0.00 0.04 -0.03 0.08 18 1 -0.40 0.11 -0.05 0.03 -0.01 0.00 0.04 0.03 0.08 22 23 24 A A A Frequencies -- 1261.2972 1276.8107 1315.0996 Red. masses -- 1.5586 1.2048 1.3000 Frc consts -- 1.4609 1.1572 1.3247 IR Inten -- 0.6578 0.1475 0.0564 Raman Activ -- 3.7121 11.8851 3.7102 Depolar (P) -- 0.7281 0.7500 0.7500 Depolar (U) -- 0.8427 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.15 0.00 0.07 0.00 0.00 -0.05 0.00 2 6 0.03 -0.01 -0.09 0.05 0.00 0.03 -0.07 -0.03 0.05 3 6 -0.03 0.03 0.01 -0.03 0.00 0.04 -0.03 0.05 -0.01 4 6 -0.03 -0.03 0.01 0.03 0.00 -0.04 0.03 0.05 0.01 5 6 0.03 0.01 -0.09 -0.05 0.00 -0.03 0.07 -0.03 -0.05 6 1 -0.12 0.00 0.16 0.00 0.03 0.00 0.00 0.33 0.00 7 1 -0.28 -0.23 0.16 -0.26 -0.09 0.04 0.30 0.13 -0.06 8 1 0.22 0.25 -0.08 -0.12 -0.12 0.05 0.35 0.06 -0.03 9 1 0.25 -0.28 0.02 -0.20 0.37 -0.04 -0.03 0.02 0.00 10 1 -0.01 -0.05 -0.01 0.17 -0.40 0.00 0.27 -0.33 0.04 11 1 0.25 0.29 0.02 0.20 0.37 0.04 0.03 0.02 0.00 12 1 -0.01 0.04 -0.01 -0.17 -0.40 0.00 -0.27 -0.33 -0.04 13 1 -0.28 0.23 0.16 0.26 -0.09 -0.04 -0.30 0.13 0.06 14 1 0.22 -0.25 -0.08 0.12 -0.12 -0.05 -0.35 0.06 0.03 15 6 0.02 0.00 -0.05 0.00 -0.04 0.00 0.00 0.02 0.00 16 1 -0.18 0.00 -0.02 0.00 0.08 0.00 0.00 -0.04 0.00 17 1 0.05 -0.05 0.12 0.10 0.03 0.00 -0.05 -0.02 0.00 18 1 0.05 0.05 0.12 -0.10 0.03 0.00 0.05 -0.02 0.00 25 26 27 A A A Frequencies -- 1336.8736 1346.8477 1354.3956 Red. masses -- 1.2056 1.3260 1.3383 Frc consts -- 1.2695 1.4172 1.4464 IR Inten -- 1.7377 0.9251 0.0420 Raman Activ -- 6.9208 5.6073 0.0435 Depolar (P) -- 0.7443 0.7489 0.7500 Depolar (U) -- 0.8534 0.8564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.04 0.00 0.02 0.00 0.00 0.00 2 6 -0.04 0.00 0.04 0.05 0.04 -0.02 0.05 0.00 -0.01 3 6 0.02 -0.02 -0.04 0.02 -0.09 0.00 -0.09 0.07 0.00 4 6 0.02 0.02 -0.04 0.02 0.09 0.00 0.09 0.07 0.00 5 6 -0.04 0.00 0.04 0.05 -0.04 -0.02 -0.05 0.00 0.01 6 1 0.36 0.00 0.04 -0.46 0.00 0.05 0.00 0.19 0.00 7 1 -0.02 0.04 -0.02 -0.33 -0.10 0.05 0.01 -0.04 0.03 8 1 0.49 0.11 -0.05 0.01 0.01 -0.02 -0.32 -0.12 0.05 9 1 -0.27 0.25 -0.03 -0.24 0.26 -0.04 0.32 -0.43 0.03 10 1 0.10 -0.03 0.02 -0.24 0.24 -0.04 0.11 -0.21 0.02 11 1 -0.27 -0.25 -0.03 -0.24 -0.26 -0.04 -0.32 -0.42 -0.03 12 1 0.10 0.03 0.02 -0.24 -0.24 -0.04 -0.11 -0.21 -0.02 13 1 -0.02 -0.04 -0.02 -0.33 0.10 0.05 -0.01 -0.04 -0.03 14 1 0.49 -0.11 -0.05 0.01 -0.01 -0.02 0.32 -0.12 -0.05 15 6 0.01 0.00 -0.05 0.00 0.00 0.03 0.00 -0.01 0.00 16 1 -0.09 0.00 -0.03 0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.07 -0.03 0.10 -0.09 -0.01 -0.05 0.03 0.00 0.01 18 1 0.07 0.03 0.10 -0.09 0.01 -0.05 -0.03 0.00 -0.01 28 29 30 A A A Frequencies -- 1369.7169 1409.1300 1440.1858 Red. masses -- 1.3785 1.5714 1.2626 Frc consts -- 1.5238 1.8384 1.5430 IR Inten -- 2.5002 0.7632 1.7772 Raman Activ -- 7.6994 4.9591 3.7155 Depolar (P) -- 0.7500 0.7193 0.6786 Depolar (U) -- 0.8571 0.8368 0.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.17 0.00 0.00 -0.03 0.00 -0.01 2 6 0.03 0.05 0.03 0.09 0.03 0.01 0.00 0.00 0.01 3 6 0.03 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 5 6 -0.03 0.05 -0.03 0.09 -0.03 0.01 0.00 0.00 0.01 6 1 0.00 0.78 0.00 0.70 0.00 -0.04 0.10 0.00 -0.02 7 1 0.04 0.09 -0.05 -0.25 -0.04 -0.02 0.02 0.00 0.01 8 1 -0.25 -0.16 0.06 -0.32 -0.09 0.07 0.01 -0.02 0.01 9 1 -0.08 0.16 -0.02 -0.03 0.05 -0.01 0.00 0.00 0.00 10 1 -0.09 0.12 0.00 -0.07 0.08 0.00 0.02 -0.01 0.01 11 1 0.08 0.16 0.02 -0.03 -0.05 -0.01 0.00 0.00 0.00 12 1 0.09 0.12 0.00 -0.07 -0.08 0.00 0.02 0.01 0.01 13 1 -0.04 0.09 0.05 -0.25 0.04 -0.02 0.02 0.00 0.01 14 1 0.25 -0.16 -0.06 -0.32 0.09 0.07 0.01 0.02 0.01 15 6 0.00 0.04 0.00 0.02 0.00 -0.04 0.14 0.00 0.03 16 1 0.00 -0.14 0.00 -0.01 0.00 -0.04 -0.58 0.00 0.08 17 1 -0.08 -0.04 0.04 0.11 -0.03 0.13 -0.45 -0.21 -0.25 18 1 0.08 -0.04 -0.04 0.11 0.03 0.13 -0.45 0.21 -0.25 31 32 33 A A A Frequencies -- 1514.8877 1524.7658 1524.9524 Red. masses -- 1.0799 1.0771 1.0891 Frc consts -- 1.4602 1.4754 1.4922 IR Inten -- 0.0050 0.6280 0.8251 Raman Activ -- 19.4611 3.6953 4.7131 Depolar (P) -- 0.7500 0.7268 0.7500 Depolar (U) -- 0.8571 0.8418 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 2 6 0.02 -0.04 0.02 -0.01 0.04 -0.02 -0.01 0.03 -0.01 3 6 0.02 0.02 0.01 -0.02 -0.01 0.00 0.04 0.03 0.00 4 6 -0.02 0.02 -0.01 -0.02 0.01 0.00 -0.04 0.03 0.00 5 6 -0.02 -0.04 -0.02 -0.01 -0.04 -0.02 0.01 0.04 0.02 6 1 0.00 0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 7 1 -0.11 0.14 -0.34 0.08 -0.13 0.32 0.08 -0.10 0.26 8 1 -0.12 0.36 0.09 0.09 -0.34 -0.08 0.08 -0.28 -0.06 9 1 -0.21 -0.15 0.15 0.15 0.11 -0.12 -0.28 -0.20 0.21 10 1 -0.16 -0.15 -0.21 0.11 0.10 0.15 -0.21 -0.17 -0.29 11 1 0.21 -0.15 -0.16 0.17 -0.12 -0.13 0.28 -0.19 -0.20 12 1 0.16 -0.15 0.21 0.12 -0.11 0.17 0.21 -0.17 0.28 13 1 0.11 0.14 0.34 0.07 0.13 0.30 -0.08 -0.11 -0.28 14 1 0.12 0.36 -0.09 0.09 0.32 -0.08 -0.09 -0.29 0.07 15 6 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.00 -0.11 0.00 -0.20 0.00 0.03 0.01 -0.04 0.00 17 1 0.03 -0.01 0.07 0.18 0.21 -0.22 0.00 -0.01 0.03 18 1 -0.03 -0.01 -0.07 0.18 -0.21 -0.22 -0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 1526.6167 1531.5899 1549.8803 Red. masses -- 1.0523 1.0525 1.1041 Frc consts -- 1.4450 1.4547 1.5626 IR Inten -- 1.8951 8.5952 0.7240 Raman Activ -- 18.5848 21.4475 12.4775 Depolar (P) -- 0.7500 0.7307 0.6042 Depolar (U) -- 0.8571 0.8444 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 3 6 0.01 0.00 0.00 0.02 0.01 0.00 0.04 0.03 0.01 4 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.04 -0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.01 6 1 0.00 0.06 0.00 0.05 0.00 0.02 0.04 0.00 0.00 7 1 0.00 0.03 -0.04 -0.07 0.07 -0.17 0.08 -0.09 0.25 8 1 -0.03 0.03 0.01 -0.04 0.20 0.04 0.07 -0.27 -0.06 9 1 -0.04 -0.03 0.03 -0.13 -0.08 0.09 -0.28 -0.20 0.21 10 1 -0.04 -0.02 -0.05 -0.09 -0.08 -0.12 -0.21 -0.18 -0.30 11 1 0.04 -0.03 -0.03 -0.13 0.08 0.09 -0.28 0.20 0.21 12 1 0.04 -0.02 0.05 -0.09 0.08 -0.12 -0.21 0.18 -0.30 13 1 0.00 0.03 0.04 -0.07 -0.07 -0.17 0.08 0.09 0.25 14 1 0.03 0.03 -0.01 -0.04 -0.20 0.04 0.07 0.27 -0.06 15 6 0.00 -0.05 0.00 -0.01 0.00 0.04 0.00 0.00 -0.01 16 1 0.00 0.70 0.00 -0.34 0.00 0.05 0.03 0.00 -0.01 17 1 -0.19 0.05 -0.45 0.25 0.32 -0.36 -0.01 -0.02 0.04 18 1 0.19 0.05 0.45 0.25 -0.32 -0.36 -0.01 0.02 0.04 37 38 39 A A A Frequencies -- 3000.5427 3027.3167 3031.8422 Red. masses -- 1.0826 1.0676 1.0541 Frc consts -- 5.7427 5.7644 5.7088 IR Inten -- 12.0691 22.4212 14.2133 Raman Activ -- 116.2078 4.6032 14.3230 Depolar (P) -- 0.3587 0.7500 0.7180 Depolar (U) -- 0.5281 0.8571 0.8359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.02 -0.02 0.02 -0.04 -0.01 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.02 0.02 0.04 -0.01 -0.02 -0.03 6 1 0.05 0.00 0.95 0.00 0.00 0.00 0.01 0.00 0.18 7 1 0.01 -0.02 -0.01 0.05 -0.19 -0.12 0.04 -0.17 -0.10 8 1 -0.04 0.02 -0.18 0.13 -0.08 0.64 0.09 -0.05 0.46 9 1 0.00 0.00 -0.01 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 10 1 -0.01 -0.01 0.01 0.04 0.03 -0.05 0.03 0.02 -0.04 11 1 0.00 0.00 -0.01 0.02 -0.02 0.05 -0.01 0.01 -0.01 12 1 -0.01 0.01 0.01 -0.04 0.03 0.05 0.03 -0.02 -0.04 13 1 0.01 0.02 -0.01 -0.05 -0.19 0.12 0.04 0.17 -0.10 14 1 -0.04 -0.02 -0.18 -0.13 -0.08 -0.64 0.09 0.05 0.46 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.02 16 1 -0.01 0.00 -0.07 0.00 0.00 0.00 -0.03 0.00 -0.46 17 1 0.02 -0.04 -0.02 0.00 0.01 0.00 -0.15 0.27 0.12 18 1 0.02 0.04 -0.02 0.00 0.01 0.00 -0.15 -0.27 0.12 40 41 42 A A A Frequencies -- 3038.7417 3052.4503 3064.9120 Red. masses -- 1.0489 1.0643 1.0660 Frc consts -- 5.7065 5.8426 5.8998 IR Inten -- 75.0955 17.1629 49.3602 Raman Activ -- 161.1860 33.9003 130.6434 Depolar (P) -- 0.0184 0.7500 0.1207 Depolar (U) -- 0.0362 0.8571 0.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.03 0.00 0.01 0.01 0.00 0.01 0.02 3 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.03 -0.03 -0.02 4 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.03 0.03 -0.02 5 6 0.01 0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 6 1 -0.01 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 -0.03 0.14 0.08 0.02 -0.10 -0.06 0.04 -0.15 -0.08 8 1 -0.08 0.05 -0.39 -0.01 0.01 -0.02 -0.02 0.02 -0.10 9 1 0.00 0.00 0.00 0.21 0.20 0.54 0.19 0.19 0.50 10 1 -0.04 -0.03 0.05 0.19 0.12 -0.25 0.20 0.13 -0.27 11 1 0.00 0.00 0.00 -0.20 0.20 -0.54 0.19 -0.19 0.50 12 1 -0.04 0.03 0.05 -0.19 0.12 0.25 0.20 -0.13 -0.27 13 1 -0.03 -0.14 0.08 -0.02 -0.10 0.06 0.04 0.15 -0.08 14 1 -0.08 -0.05 -0.39 0.01 0.01 0.02 -0.02 -0.02 -0.10 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.20 0.35 0.15 0.00 0.00 0.00 -0.01 0.02 0.01 18 1 -0.20 -0.35 0.15 0.00 0.00 0.00 -0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 3081.3203 3088.6869 3092.9380 Red. masses -- 1.0951 1.0943 1.1039 Frc consts -- 6.1263 6.1508 6.2217 IR Inten -- 51.0252 6.8795 13.0900 Raman Activ -- 0.7271 123.9691 95.8441 Depolar (P) -- 0.7500 0.1210 0.7500 Depolar (U) -- 0.8571 0.2158 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 0.00 0.00 0.00 2 6 0.01 -0.03 -0.03 0.01 -0.04 -0.04 0.00 -0.03 -0.04 3 6 -0.02 -0.01 0.04 -0.02 -0.01 0.01 0.01 0.00 -0.05 4 6 0.02 -0.01 -0.04 -0.02 0.01 0.01 -0.01 0.00 0.05 5 6 -0.01 -0.03 0.03 0.01 0.04 -0.04 0.00 -0.03 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 7 1 -0.11 0.40 0.22 -0.13 0.50 0.28 -0.10 0.39 0.21 8 1 0.02 -0.02 0.09 0.03 -0.03 0.16 0.05 -0.03 0.21 9 1 -0.06 -0.06 -0.14 0.02 0.02 0.05 0.11 0.10 0.26 10 1 0.28 0.18 -0.35 0.16 0.10 -0.20 -0.23 -0.14 0.28 11 1 0.06 -0.06 0.14 0.02 -0.02 0.05 -0.11 0.10 -0.26 12 1 -0.28 0.18 0.35 0.16 -0.10 -0.20 0.22 -0.14 -0.28 13 1 0.11 0.40 -0.23 -0.13 -0.50 0.27 0.10 0.39 -0.21 14 1 -0.02 -0.02 -0.09 0.03 0.03 0.16 -0.05 -0.03 -0.21 15 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.00 -0.24 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.06 -0.11 -0.04 0.01 -0.02 -0.01 18 1 -0.01 -0.01 0.01 0.06 0.11 -0.04 -0.01 -0.02 0.01 46 47 48 A A A Frequencies -- 3100.3041 3104.6343 3111.4932 Red. masses -- 1.1011 1.1022 1.1052 Frc consts -- 6.2357 6.2595 6.3041 IR Inten -- 31.2638 37.0200 110.2380 Raman Activ -- 112.5482 81.0771 58.8346 Depolar (P) -- 0.4853 0.7500 0.7467 Depolar (U) -- 0.6534 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.06 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.06 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 -0.01 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.07 7 1 0.03 -0.13 -0.07 0.01 -0.03 -0.02 0.04 -0.16 -0.09 8 1 -0.01 0.01 -0.06 0.00 0.00 0.00 -0.03 0.02 -0.15 9 1 0.02 0.02 0.06 0.00 0.00 0.00 -0.15 -0.14 -0.35 10 1 -0.10 -0.06 0.12 0.00 0.00 0.00 0.30 0.19 -0.36 11 1 0.02 -0.02 0.06 0.00 0.00 0.00 -0.15 0.14 -0.35 12 1 -0.10 0.06 0.12 0.00 0.00 0.00 0.30 -0.19 -0.36 13 1 0.03 0.13 -0.07 -0.01 -0.03 0.02 0.04 0.16 -0.09 14 1 -0.01 -0.01 -0.06 0.00 0.00 0.00 -0.03 -0.02 -0.15 15 6 -0.03 0.00 0.08 0.00 0.09 0.00 0.00 0.00 0.01 16 1 -0.06 0.00 -0.69 0.00 0.02 0.00 -0.01 0.00 -0.12 17 1 0.20 -0.36 -0.14 0.34 -0.56 -0.25 0.03 -0.05 -0.02 18 1 0.20 0.36 -0.14 -0.34 -0.56 0.25 0.03 0.05 -0.02 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 290.55682 620.89829 823.71591 X 0.99999 0.00000 0.00380 Y 0.00000 1.00000 0.00000 Z -0.00380 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29810 0.13950 0.10515 Rotational constants (GHZ): 6.21132 2.90666 2.19098 Zero-point vibrational energy 445001.8 (Joules/Mol) 106.35798 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.14 255.08 337.16 434.77 615.89 (Kelvin) 762.78 906.23 1097.47 1182.14 1230.88 1286.39 1326.36 1349.49 1423.08 1441.85 1477.07 1518.87 1595.70 1680.78 1750.32 1767.71 1814.72 1837.04 1892.13 1923.46 1937.81 1948.67 1970.71 2027.42 2072.10 2179.58 2193.80 2194.06 2196.46 2203.61 2229.93 4317.11 4355.63 4362.14 4372.07 4391.79 4409.72 4433.33 4443.93 4450.04 4460.64 4466.87 4476.74 Zero-point correction= 0.169492 (Hartree/Particle) Thermal correction to Energy= 0.176060 Thermal correction to Enthalpy= 0.177004 Thermal correction to Gibbs Free Energy= 0.138577 Sum of electronic and zero-point Energies= -235.703069 Sum of electronic and thermal Energies= -235.696501 Sum of electronic and thermal Enthalpies= -235.695557 Sum of electronic and thermal Free Energies= -235.733984 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.479 24.042 80.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.499 Vibrational 108.702 18.080 15.175 Vibration 1 0.593 1.984 5.924 Vibration 2 0.628 1.870 2.357 Vibration 3 0.654 1.788 1.845 Vibration 4 0.694 1.670 1.405 Vibration 5 0.790 1.409 0.865 Vibration 6 0.885 1.183 0.587 Q Log10(Q) Ln(Q) Total Bot 0.181523D-63 -63.741069 -146.769236 Total V=0 0.165876D+15 14.219783 32.742260 Vib (Bot) 0.433978D-76 -76.362532 -175.831228 Vib (Bot) 1 0.724076D+01 0.859784 1.979727 Vib (Bot) 2 0.113395D+01 0.054592 0.125703 Vib (Bot) 3 0.838890D+00 -0.076295 -0.175676 Vib (Bot) 4 0.628567D+00 -0.201648 -0.464313 Vib (Bot) 5 0.407647D+00 -0.389716 -0.897354 Vib (Bot) 6 0.301616D+00 -0.520546 -1.198601 Vib (V=0) 0.396570D+02 1.598320 3.680268 Vib (V=0) 1 0.775801D+01 0.889750 2.048726 Vib (V=0) 2 0.173929D+01 0.240371 0.553475 Vib (V=0) 3 0.147659D+01 0.169261 0.389738 Vib (V=0) 4 0.130318D+01 0.115004 0.264807 Vib (V=0) 5 0.114512D+01 0.058850 0.135507 Vib (V=0) 6 0.108393D+01 0.035001 0.080592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.137994D+06 5.139861 11.834967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040084 -0.000008695 -0.000024299 2 6 0.000032729 0.000019589 0.000034239 3 6 -0.000019190 -0.000016212 -0.000022168 4 6 -0.000032051 -0.000009730 -0.000003347 5 6 0.000049159 0.000011181 0.000010413 6 1 -0.000002730 -0.000020243 0.000005411 7 1 -0.000011267 0.000001204 0.000008790 8 1 -0.000003373 0.000012391 -0.000004778 9 1 -0.000003987 -0.000008114 0.000010510 10 1 0.000003227 0.000002595 0.000009043 11 1 0.000004734 -0.000012650 -0.000002545 12 1 0.000009945 -0.000000813 -0.000000765 13 1 0.000003163 -0.000006441 -0.000012486 14 1 -0.000001702 0.000011459 -0.000007177 15 6 0.000034387 0.000023014 0.000016356 16 1 -0.000004173 -0.000001781 -0.000002297 17 1 -0.000010770 0.000002309 -0.000005082 18 1 -0.000008019 0.000000939 -0.000009817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049159 RMS 0.000016063 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000009( 19) -0.000024( 37) 2 C 0.000033( 2) 0.000020( 20) 0.000034( 38) 3 C -0.000019( 3) -0.000016( 21) -0.000022( 39) 4 C -0.000032( 4) -0.000010( 22) -0.000003( 40) 5 C 0.000049( 5) 0.000011( 23) 0.000010( 41) 6 H -0.000003( 6) -0.000020( 24) 0.000005( 42) 7 H -0.000011( 7) 0.000001( 25) 0.000009( 43) 8 H -0.000003( 8) 0.000012( 26) -0.000005( 44) 9 H -0.000004( 9) -0.000008( 27) 0.000011( 45) 10 H 0.000003( 10) 0.000003( 28) 0.000009( 46) 11 H 0.000005( 11) -0.000013( 29) -0.000003( 47) 12 H 0.000010( 12) -0.000001( 30) -0.000001( 48) 13 H 0.000003( 13) -0.000006( 31) -0.000012( 49) 14 H -0.000002( 14) 0.000011( 32) -0.000007( 50) 15 C 0.000034( 15) 0.000023( 33) 0.000016( 51) 16 H -0.000004( 16) -0.000002( 34) -0.000002( 52) 17 H -0.000011( 17) 0.000002( 35) -0.000005( 53) 18 H -0.000008( 18) 0.000001( 36) -0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000049159 RMS 0.000016063 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 --- 0.00005 0.00221 0.00246 0.00769 0.01273 Eigenvalues --- 0.02383 0.02904 0.03410 0.04263 0.04292 Eigenvalues --- 0.04717 0.05218 0.05398 0.05773 0.05967 Eigenvalues --- 0.06161 0.07055 0.07193 0.07658 0.09276 Eigenvalues --- 0.10449 0.11344 0.11859 0.13144 0.13767 Eigenvalues --- 0.15953 0.17069 0.17195 0.18981 0.21175 Eigenvalues --- 0.24829 0.30702 0.35052 0.44670 0.51744 Eigenvalues --- 0.53139 0.63441 0.69352 0.70486 0.75377 Eigenvalues --- 0.76747 0.77344 0.79113 0.79285 0.80954 Eigenvalues --- 0.85113 0.91290 0.92287 Angle between quadratic step and forces= 81.74 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000012 -0.000004 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.14738 -0.00004 0.00000 -0.00008 -0.00007 -1.14745 Y1 0.53454 -0.00001 0.00000 0.00004 0.00005 0.53460 Z1 -0.96871 -0.00002 0.00000 -0.00015 -0.00015 -0.96886 X2 -1.15625 0.00003 0.00000 -0.00002 -0.00001 -1.15626 Y2 0.36674 0.00002 0.00000 0.00062 0.00063 0.36737 Z2 1.93758 0.00003 0.00000 0.00002 0.00002 1.93760 X3 1.63972 -0.00002 0.00000 0.00000 0.00001 1.63972 Y3 0.71182 -0.00002 0.00000 -0.00044 -0.00042 0.71140 Z3 2.71411 -0.00002 0.00000 0.00012 0.00012 2.71423 X4 3.22594 -0.00003 0.00000 -0.00003 -0.00002 3.22591 Y4 -0.12681 -0.00001 0.00000 0.00004 0.00006 -0.12674 Z4 0.37327 0.00000 0.00000 -0.00003 -0.00004 0.37323 X5 1.27893 0.00005 0.00000 0.00019 0.00020 1.27913 Y5 -0.91965 0.00001 0.00000 0.00023 0.00025 -0.91940 Z5 -1.65661 0.00001 0.00000 -0.00013 -0.00013 -1.65674 X6 -0.87664 0.00000 0.00000 -0.00032 -0.00032 -0.87696 Y6 2.52955 -0.00002 0.00000 -0.00008 -0.00007 2.52948 Z6 -1.49927 0.00001 0.00000 -0.00048 -0.00048 -1.49975 X7 -2.41734 -0.00001 0.00000 0.00038 0.00038 -2.41696 Y7 1.75058 0.00000 0.00000 0.00119 0.00119 1.75177 Z7 2.82423 0.00001 0.00000 -0.00023 -0.00024 2.82399 X8 -1.83107 0.00000 0.00000 -0.00090 -0.00088 -1.83195 Y8 -1.51656 0.00001 0.00000 0.00104 0.00105 -1.51551 Z8 2.49924 0.00000 0.00000 0.00028 0.00027 2.49951 X9 2.02254 0.00000 0.00000 0.00052 0.00052 2.02306 Y9 2.69692 -0.00001 0.00000 -0.00077 -0.00076 2.69616 Z9 3.16545 0.00001 0.00000 0.00111 0.00110 3.16655 X10 2.10702 0.00000 0.00000 -0.00033 -0.00032 2.10670 Y10 -0.37849 0.00000 0.00000 -0.00117 -0.00115 -0.37964 Z10 4.41002 0.00001 0.00000 -0.00022 -0.00023 4.40979 X11 4.38053 0.00000 0.00000 -0.00013 -0.00012 4.38041 Y11 1.45034 -0.00001 0.00000 0.00018 0.00020 1.45054 Z11 -0.31255 0.00000 0.00000 0.00013 0.00013 -0.31242 X12 4.53651 0.00001 0.00000 0.00027 0.00028 4.53679 Y12 -1.66399 0.00000 0.00000 0.00019 0.00021 -1.66378 Z12 0.82352 0.00000 0.00000 -0.00030 -0.00030 0.82322 X13 1.92739 0.00000 0.00000 0.00022 0.00023 1.92762 Y13 -0.54405 -0.00001 0.00000 0.00034 0.00035 -0.54370 Z13 -3.58790 -0.00001 0.00000 -0.00014 -0.00014 -3.58804 X14 0.89832 0.00000 0.00000 0.00020 0.00022 0.89854 Y14 -2.95846 0.00001 0.00000 0.00024 0.00025 -2.95821 Z14 -1.53000 -0.00001 0.00000 -0.00043 -0.00043 -1.53043 X15 -3.54709 0.00003 0.00000 0.00004 0.00005 -3.54704 Y15 -0.44305 0.00002 0.00000 -0.00034 -0.00034 -0.44339 Z15 -2.24474 0.00002 0.00000 0.00012 0.00012 -2.24462 X16 -3.88169 0.00000 0.00000 0.00020 0.00021 -3.88148 Y16 -2.43226 0.00000 0.00000 -0.00032 -0.00032 -2.43258 Z16 -1.75950 0.00000 0.00000 0.00040 0.00040 -1.75910 X17 -5.21393 -0.00001 0.00000 -0.00016 -0.00015 -5.21408 Y17 0.63761 0.00000 0.00000 -0.00050 -0.00050 0.63711 Z17 -1.65366 -0.00001 0.00000 -0.00006 -0.00007 -1.65373 X18 -3.41482 -0.00001 0.00000 -0.00020 -0.00020 -3.41502 Y18 -0.31276 0.00000 0.00000 -0.00069 -0.00069 -0.31345 Z18 -4.30898 -0.00001 0.00000 0.00005 0.00005 -4.30893 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-2.673500D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H12|PCUSER|15-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methylcyclopentane||0,1|C,-0.60716 68292,0.2828682649,-0.5126194383|C,-0.6118621851,0.1940706509,1.025324 3422|C,0.8676999783,0.3766792404,1.4362440084|C,1.7070922827,-0.067103 4617,0.1975253498|C,0.6767808174,-0.486659081,-0.8766388918|H,-0.46389 8393,1.3385782229,-0.7933798457|H,-1.2792013908,0.9263665664,1.4945157 741|H,-0.9689610029,-0.8025267733,1.3225394463|H,1.0702816223,1.427145 9567,1.6750849461|H,1.1149877285,-0.2002865685,2.3336832498|H,2.318077 8002,0.7674876439,-0.1653948153|H,2.4006180738,-0.8805471671,0.4357893 144|H,1.0199323868,-0.2879005385,-1.898636582|H,0.4753729974,-1.565548 898,-0.8096396948|C,-1.8770385735,-0.2344516806,-1.1878667186|H,-2.054 1014696,-1.2870951903,-0.9310848142|H,-2.7590925718,0.3374066042,-0.87 50799919|H,-1.8070457007,-0.1655050529,-2.2802133585||Version=x86-Win3 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Job cpu time: 0 days 1 hours 34 minutes 53.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 21:47:18 2010.